# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LPH005C70111_0m
_database_code_depnum_ccdc_archive 'CCDC 1515645'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_LPH005C70111_0m     
;
PROBLEM: Check Calcd Positive Residual Density on Zn1 1.69 eA-3
RESPONSE: More than one crystal domains were present in the 
measured sample. Multidomain refinement was tried but did not 
improve the results.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C384 H324 N12 O12 Zn2'
_chemical_formula_weight         5429.27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.4161(15)
_cell_length_b                   37.487(2)
_cell_length_c                   32.528(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.683(3)
_cell_angle_gamma                90
_cell_volume                     28521(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             11472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            157990
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         28.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             32986
_reflns_number_gt                22503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1801P)²+211.9796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32986
_refine_ls_number_parameters     2593
_refine_ls_number_restraints     3045
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3372
_refine_ls_wR_factor_gt          0.2956
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50822(18) 0.42599(9) 0.65670(11) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.54958(19) 0.42636(11) 0.62494(12) 0.0213(8) Uani 1 1 d . . . . .
H2 H 0.5418 0.4296 0.5963 0.026 Uiso 1 1 d . U . . .
C3 C 0.60163(19) 0.42122(11) 0.64392(12) 0.0220(8) Uani 1 1 d . . . . .
H3 H 0.6372 0.4201 0.6310 0.026 Uiso 1 1 d . U . . .
C4 C 0.59289(18) 0.41842(10) 0.68761(11) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.63736(18) 0.41479(9) 0.71771(12) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.69538(19) 0.40586(10) 0.70327(12) 0.0205(8) Uani 1 1 d . . . . .
C7 C 0.7094(2) 0.36991(11) 0.69794(12) 0.0240(8) Uani 1 1 d . . . . .
C8 C 0.7628(2) 0.36127(13) 0.68287(15) 0.0323(10) Uani 1 1 d . . . . .
H8 H 0.7729 0.3370 0.6794 0.039 Uiso 1 1 d . U . . .
C9 C 0.8016(2) 0.38764(14) 0.67289(15) 0.0348(11) Uani 1 1 d . . . . .
C10 C 0.7873(2) 0.42306(14) 0.67889(15) 0.0323(10) Uani 1 1 d . . . . .
H10 H 0.8135 0.4412 0.6721 0.039 Uiso 1 1 d . U . . .
C11 C 0.7348(2) 0.43247(11) 0.69426(13) 0.0249(9) Uani 1 1 d . . . . .
C12 C 0.6689(2) 0.34029(11) 0.70752(15) 0.0322(10) Uani 1 1 d . . . . .
H12A H 0.6898 0.3180 0.7115 0.048 Uiso 1 1 d . U . . .
H12B H 0.6405 0.3376 0.6842 0.048 Uiso 1 1 d . U . . .
H12C H 0.6487 0.3462 0.7323 0.048 Uiso 1 1 d . U . . .
C13 C 0.8588(3) 0.3776(2) 0.6566(2) 0.0548(17) Uani 1 1 d . . . . .
H13A H 0.8589 0.3836 0.6272 0.082 Uiso 1 1 d . U . . .
H13B H 0.8657 0.3523 0.6606 0.082 Uiso 1 1 d . U . . .
H13C H 0.8887 0.3916 0.6716 0.082 Uiso 1 1 d . U . . .
C14 C 0.7202(2) 0.47131(12) 0.70011(15) 0.0331(10) Uani 1 1 d . . . . .
H14A H 0.7526 0.4863 0.6940 0.050 Uiso 1 1 d . U . . .
H14B H 0.7098 0.4753 0.7287 0.050 Uiso 1 1 d . U . . .
H14C H 0.6871 0.4776 0.6816 0.050 Uiso 1 1 d . U . . .
C15 C 0.63052(18) 0.41869(10) 0.76008(12) 0.0187(8) Uani 1 1 d . . . . .
C16 C 0.67677(19) 0.42257(11) 0.79044(12) 0.0218(8) Uani 1 1 d . . . . .
H16 H 0.7161 0.4215 0.7854 0.026 Uiso 1 1 d . U . . .
C17 C 0.65300(19) 0.42741(11) 0.82721(12) 0.0226(8) Uani 1 1 d . . . . .
H17 H 0.6729 0.4312 0.8531 0.027 Uiso 1 1 d . U . . .
C18 C 0.59179(18) 0.42549(9) 0.81986(11) 0.0177(7) Uani 1 1 d . . . . .
C19 C 0.55146(18) 0.42789(9) 0.85029(11) 0.0170(7) Uani 1 1 d . . . . .
C20 C 0.57379(18) 0.43109(10) 0.89390(11) 0.0189(8) Uani 1 1 d . . . . .
C21 C 0.6047(2) 0.40339(11) 0.91251(12) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.6114 0.3823 0.8974 0.028 Uiso 1 1 d . U . . .
C22 C 0.6248(2) 0.40627(11) 0.95303(13) 0.0256(9) Uani 1 1 d . . . . .
H22 H 0.6467 0.3874 0.9655 0.031 Uiso 1 1 d . U . . .
C23 C 0.6146(2) 0.43682(11) 0.97555(12) 0.0253(9) Uani 1 1 d . . . . .
H23 H 0.6278 0.4386 1.0035 0.030 Uiso 1 1 d . U . . .
C24 C 0.5844(2) 0.46495(10) 0.95691(12) 0.0223(8) Uani 1 1 d . . . . .
C25 C 0.56360(19) 0.46218(10) 0.91640(12) 0.0217(8) Uani 1 1 d . . . . .
H25 H 0.5426 0.4814 0.9038 0.026 Uiso 1 1 d . U . . .
C26 C 0.5484(2) 0.52450(11) 0.96393(13) 0.0285(10) Uani 1 1 d . . . . .
H26A H 0.5083 0.5186 0.9556 0.034 Uiso 1 1 d . U . . .
H26B H 0.5679 0.5325 0.9390 0.034 Uiso 1 1 d . U . . .
C27 C 0.5506(2) 0.55356(11) 0.99602(13) 0.0286(10) Uani 1 1 d . . . . .
H27A H 0.5909 0.5587 1.0043 0.034 Uiso 1 1 d . U . . .
H27B H 0.5312 0.5451 1.0206 0.034 Uiso 1 1 d . U . . .
C28 C 0.5219(2) 0.58774(11) 0.98044(13) 0.0289(10) Uani 1 1 d . . . . .
H28A H 0.4818 0.5826 0.9713 0.035 Uiso 1 1 d . U . . .
H28B H 0.5419 0.5967 0.9563 0.035 Uiso 1 1 d . U . . .
C29 C 0.5225(2) 0.61679(11) 1.01338(13) 0.0299(10) Uani 1 1 d . . . . .
H29A H 0.5090 0.6065 1.0391 0.036 Uiso 1 1 d . U . . .
H29B H 0.5622 0.6250 1.0187 0.036 Uiso 1 1 d . U . . .
C30 C 0.4851(2) 0.64867(12) 1.00142(14) 0.0311(10) Uani 1 1 d . . . . .
H30A H 0.4461 0.6400 0.9946 0.037 Uiso 1 1 d . U . . .
H30B H 0.4834 0.6644 1.0258 0.037 Uiso 1 1 d . U . . .
C31 C 0.5045(2) 0.67083(11) 0.96570(13) 0.0279(9) Uani 1 1 d . . . . .
H31A H 0.5112 0.6554 0.9420 0.034 Uiso 1 1 d . U . . .
H31B H 0.4744 0.6885 0.9577 0.034 Uiso 1 1 d . U . . .
C32 C 0.4051(2) 0.77163(10) 0.81044(12) 0.0227(8) Uani 1 1 d . . . . .
C33 C 0.3945(2) 0.77154(12) 0.85354(13) 0.0279(9) Uani 1 1 d . . . . .
H33 H 0.3581 0.7745 0.8653 0.034 Uiso 1 1 d . U . . .
C34 C 0.4454(2) 0.76555(12) 0.87395(13) 0.0271(9) Uani 1 1 d . . . . .
H34 H 0.4518 0.7633 0.9030 0.032 Uiso 1 1 d . U . . .
C35 C 0.48802(19) 0.76298(10) 0.84337(12) 0.0214(8) Uani 1 1 d . . . . .
C36 C 0.54751(19) 0.76010(10) 0.85205(12) 0.0217(8) Uani 1 1 d . . . . .
C37 C 0.5682(2) 0.75442(11) 0.89555(12) 0.0243(9) Uani 1 1 d . . . . .
C38 C 0.6066(2) 0.77810(11) 0.91574(13) 0.0282(9) Uani 1 1 d . . . . .
H38 H 0.6178 0.7991 0.9022 0.034 Uiso 1 1 d . U . . .
C39 C 0.6283(2) 0.77069(13) 0.95523(14) 0.0320(10) Uani 1 1 d . . . . .
H39 H 0.6558 0.7860 0.9683 0.038 Uiso 1 1 d . U . . .
C40 C 0.6110(2) 0.74021(13) 0.97558(14) 0.0321(10) Uani 1 1 d . . . . .
H40 H 0.6256 0.7350 1.0028 0.039 Uiso 1 1 d . U . . .
C41 C 0.5718(2) 0.71735(11) 0.95631(13) 0.0264(9) Uani 1 1 d . . . . .
C42 C 0.5509(2) 0.72401(10) 0.91634(12) 0.0233(8) Uani 1 1 d . . . . .
H42 H 0.5249 0.7077 0.9031 0.028 Uiso 1 1 d . U . . .
C43 C 0.58919(19) 0.76240(10) 0.82221(13) 0.0218(8) Uani 1 1 d . . . . .
C44 C 0.6505(2) 0.76146(11) 0.83062(13) 0.0262(9) Uani 1 1 d . . . . .
H44 H 0.6702 0.7574 0.8564 0.031 Uiso 1 1 d . U . . .
C45 C 0.6750(2) 0.76755(11) 0.79431(13) 0.0258(9) Uani 1 1 d . . . . .
H45 H 0.7147 0.7693 0.7902 0.031 Uiso 1 1 d . U . . .
C46 C 0.62934(18) 0.77068(10) 0.76337(13) 0.0211(8) Uani 1 1 d . . . . .
C47 C 0.63746(19) 0.77518(10) 0.72131(13) 0.0215(8) Uani 1 1 d . . . . .
C48 C 0.69586(19) 0.78613(11) 0.70930(12) 0.0221(8) Uani 1 1 d . . . . .
C49 C 0.7080(2) 0.82271(11) 0.70659(13) 0.0252(9) Uani 1 1 d . . . . .
C50 C 0.7621(2) 0.83326(12) 0.69621(14) 0.0277(9) Uani 1 1 d . . . . .
H50 H 0.7700 0.8579 0.6945 0.033 Uiso 1 1 d . U . . .
C51 C 0.8046(2) 0.80868(13) 0.68810(13) 0.0289(10) Uani 1 1 d . . . . .
C52 C 0.7922(2) 0.77260(12) 0.69105(14) 0.0285(9) Uani 1 1 d . . . . .
H52 H 0.8202 0.7553 0.6853 0.034 Uiso 1 1 d . U . . .
C53 C 0.7385(2) 0.76108(11) 0.70223(13) 0.0259(9) Uani 1 1 d . . . . .
C54 C 0.6632(2) 0.85050(12) 0.71506(16) 0.0334(10) Uani 1 1 d . . . . .
H54A H 0.6815 0.8740 0.7186 0.050 Uiso 1 1 d . U . . .
H54B H 0.6444 0.8443 0.7405 0.050 Uiso 1 1 d . U . . .
H54C H 0.6350 0.8513 0.6921 0.050 Uiso 1 1 d . U . . .
C55 C 0.8633(2) 0.82143(14) 0.67619(16) 0.0373(11) Uani 1 1 d . . . . .
H55A H 0.8627 0.8260 0.6464 0.056 Uiso 1 1 d . U . . .
H55B H 0.8917 0.8025 0.6828 0.056 Uiso 1 1 d . U . . .
H55C H 0.8738 0.8430 0.6912 0.056 Uiso 1 1 d . U . . .
C56 C 0.7264(2) 0.72178(12) 0.70728(17) 0.0364(11) Uani 1 1 d . . . . .
H56A H 0.7612 0.7080 0.7033 0.055 Uiso 1 1 d . U . . .
H56B H 0.6965 0.7143 0.6867 0.055 Uiso 1 1 d . U . . .
H56C H 0.7129 0.7173 0.7349 0.055 Uiso 1 1 d . U . . .
C57 C 0.48002(19) 0.33685(10) 0.78161(12) 0.0209(8) Uani 1 1 d . . . . .
H57 H 0.4656 0.3499 0.8036 0.025 Uiso 1 1 d . U . . .
C58 C 0.4785(2) 0.29985(10) 0.78262(12) 0.0225(8) Uani 1 1 d . . . . .
H58 H 0.4638 0.2875 0.8053 0.027 Uiso 1 1 d . U . . .
C59 C 0.5000 0.28141(13) 0.7500 0.0201(11) Uani 1 2 d S T P . .
C60 C 0.4690(2) 0.22593(10) 0.71761(12) 0.0228(8) Uani 1 1 d . . . . .
C61 C 0.46934(19) 0.18659(10) 0.71861(12) 0.0208(8) Uani 1 1 d . . . . .
C62 C 0.4409(2) 0.16860(10) 0.68746(12) 0.0217(8) Uani 1 1 d . . . . .
H62 H 0.4231 0.1814 0.6653 0.026 Uiso 1 1 d . U . . .
C63 C 0.5000 0.16792(13) 0.7500 0.0196(11) Uani 1 2 d S T P . .
C64 C 0.5000 0.13053(13) 0.7500 0.0190(11) Uani 1 2 d S T P . .
C65 C 0.53704(19) 0.11176(9) 0.77883(12) 0.0191(8) Uani 1 1 d . . . . .
C66 C 0.56266(19) 0.13120(10) 0.81149(12) 0.0209(8) Uani 1 1 d . . . . .
C67 C 0.63677(19) 0.12564(10) 0.86368(12) 0.0203(8) Uani 1 1 d . . . . .
C68 C 0.6778(2) 0.14379(11) 0.84291(12) 0.0248(9) Uani 1 1 d . . . . .
H68 H 0.6715 0.1495 0.8148 0.030 Uiso 1 1 d . U . . .
C69 C 0.7286(2) 0.15346(11) 0.86363(13) 0.0252(9) Uani 1 1 d . . . . .
H69 H 0.7558 0.1665 0.8489 0.030 Uiso 1 1 d . U . . .
C70 C 0.7406(2) 0.14501(10) 0.90488(13) 0.0235(8) Uani 1 1 d . . . . .
C71 C 0.6983(2) 0.12576(11) 0.92446(12) 0.0253(9) Uani 1 1 d . . . . .
H71 H 0.7043 0.1192 0.9524 0.030 Uiso 1 1 d . U . . .
C72 C 0.6473(2) 0.11631(11) 0.90501(12) 0.0241(9) Uani 1 1 d . . . . .
H72 H 0.6195 0.1034 0.9190 0.029 Uiso 1 1 d . U . . .
C73 C 0.7969(2) 0.15433(12) 0.92723(13) 0.0280(9) Uani 1 1 d . . . . .
C74 C 0.8325(2) 0.18044(15) 0.90248(16) 0.0380(11) Uani 1 1 d . . . . .
H74A H 0.8677 0.1861 0.9183 0.057 Uiso 1 1 d . U . . .
H74B H 0.8102 0.2023 0.8973 0.057 Uiso 1 1 d . U . . .
H74C H 0.8412 0.1693 0.8765 0.057 Uiso 1 1 d . U . . .
C75 C 0.7867(3) 0.17149(16) 0.96897(16) 0.0422(13) Uani 1 1 d . . . . .
H75A H 0.7627 0.1563 0.9853 0.063 Uiso 1 1 d . U . . .
H75B H 0.7684 0.1949 0.9650 0.063 Uiso 1 1 d . U . . .
H75C H 0.8240 0.1751 0.9843 0.063 Uiso 1 1 d . U . . .
C76 C 0.8318(3) 0.11990(15) 0.93386(17) 0.0394(12) Uani 1 1 d . . . . .
H76A H 0.8105 0.1034 0.9513 0.059 Uiso 1 1 d . U . . .
H76B H 0.8686 0.1255 0.9478 0.059 Uiso 1 1 d . U . . .
H76C H 0.8375 0.1087 0.9074 0.059 Uiso 1 1 d . U . . .
C77 C 0.54508(19) 0.07332(10) 0.77219(12) 0.0199(8) Uani 1 1 d . . . . .
C78 C 0.59378(19) 0.05384(10) 0.78467(12) 0.0214(8) Uani 1 1 d . . . . .
C79 C 0.5955(2) 0.01656(10) 0.77990(13) 0.0243(9) Uani 1 1 d . . . . .
H79 H 0.6297 0.0041 0.7868 0.029 Uiso 1 1 d . U . . .
C80 C 0.5490(2) -0.00162(10) 0.76503(13) 0.0227(8) Uani 1 1 d . . . . .
C81 C 0.5000 0.01693(13) 0.7500 0.0206(11) Uani 1 2 d S T P . .
C82 C 0.5000 0.05462(13) 0.7500 0.0199(11) Uani 1 2 d S T P . .
C83 C 0.67347(19) 0.05463(10) 0.83167(12) 0.0213(8) Uani 1 1 d . . . . .
C84 C 0.73091(19) 0.05949(10) 0.83333(12) 0.0220(8) Uani 1 1 d . . . . .
H84 H 0.7485 0.0732 0.8130 0.026 Uiso 1 1 d . U . . .
C85 C 0.7641(2) 0.04405(11) 0.86532(13) 0.0254(9) Uani 1 1 d . . . . .
H85 H 0.8043 0.0478 0.8665 0.030 Uiso 1 1 d . U . . .
C86 C 0.7400(2) 0.02362(11) 0.89515(13) 0.0251(9) Uani 1 1 d . . . . .
C87 C 0.6806(2) 0.01993(11) 0.89347(13) 0.0276(9) Uani 1 1 d . . . . .
H87 H 0.6634 0.0064 0.9141 0.033 Uiso 1 1 d . U . . .
C88 C 0.6467(2) 0.03553(11) 0.86223(13) 0.0248(9) Uani 1 1 d . . . . .
H88 H 0.6059 0.0333 0.8618 0.030 Uiso 1 1 d . U . . .
C89 C 0.7760(2) 0.00531(12) 0.92986(14) 0.0320(10) Uani 1 1 d . . . . .
C90 C 0.7588(3) 0.02075(14) 0.97168(15) 0.0406(13) Uani 1 1 d . . . . .
H90A H 0.7825 0.0095 0.9941 0.061 Uiso 1 1 d . U . . .
H90B H 0.7186 0.0152 0.9757 0.061 Uiso 1 1 d . U . . .
H90C H 0.7648 0.0464 0.9725 0.061 Uiso 1 1 d . U . . .
C91 C 0.8400(3) 0.01042(15) 0.92526(16) 0.0388(12) Uani 1 1 d . . . . .
H91A H 0.8505 0.0019 0.8983 0.058 Uiso 1 1 d . U . . .
H91B H 0.8614 -0.0026 0.9470 0.058 Uiso 1 1 d . U . . .
H91C H 0.8494 0.0361 0.9278 0.058 Uiso 1 1 d . U . . .
C92 C 0.7632(3) -0.03487(14) 0.92875(17) 0.0454(14) Uani 1 1 d . . . . .
H92A H 0.7658 -0.0437 0.9007 0.068 Uiso 1 1 d . U . . .
H92B H 0.7244 -0.0389 0.9381 0.068 Uiso 1 1 d . U . . .
H92C H 0.7908 -0.0475 0.9471 0.068 Uiso 1 1 d . U . . .
C93 C 0.5508(2) -0.04093(10) 0.76330(13) 0.0251(9) Uani 1 1 d . . . . .
N8 N 0.5000 -0.05782(11) 0.7500 0.0210(10) Uani 1 2 d S T P . .
C94 C 0.5000 -0.09623(13) 0.7500 0.0212(11) Uani 1 2 d S T P . .
C95 C 0.5021(2) -0.11450(10) 0.71328(12) 0.0247(9) Uani 1 1 d . . . . .
H95 H 0.5029 -0.1021 0.6879 0.030 Uiso 1 1 d . U . . .
C97 C 0.5019(2) 0.84883(10) 0.71502(12) 0.0257(9) Uani 1 1 d . . . . .
H97 H 0.5041 0.8358 0.6901 0.031 Uiso 1 1 d . U . . .
C1S C 0.4700(4) 0.11082(17) 0.39497(19) 0.058(2) Uani 1 1 d . . . . .
C2S C 0.5130(3) 0.08592(17) 0.39462(18) 0.0491(15) Uani 1 1 d . . . . .
H2S H 0.5494 0.0921 0.4061 0.059 Uiso 1 1 d . U . . .
C3S C 0.5046(3) 0.05265(17) 0.37877(19) 0.0525(16) Uani 1 1 d . . . . .
H3S H 0.5349 0.0363 0.3786 0.063 Uiso 1 1 d . U . . .
C4S C 0.4527(5) 0.0421(3) 0.3631(2) 0.075(3) Uani 1 1 d . . . . .
C5S C 0.4094(4) 0.0661(4) 0.3616(2) 0.088(3) Uani 1 1 d . . . . .
H5S H 0.3746 0.0578 0.3489 0.106 Uiso 1 1 d . U . . .
C6S C 0.4168(4) 0.1001(3) 0.3773(3) 0.088(4) Uani 1 1 d . . . . .
H6S H 0.3850 0.1152 0.3757 0.106 Uiso 1 1 d . U . . .
C7S C 0.4776(7) 0.1477(2) 0.4128(3) 0.130(6) Uani 1 1 d . . . . .
H7S1 H 0.4597 0.1494 0.4389 0.195 Uiso 1 1 d . U . . .
H7S2 H 0.4603 0.1651 0.3932 0.195 Uiso 1 1 d . U . . .
H7S3 H 0.5189 0.1534 0.4166 0.195 Uiso 1 1 d . U . . .
C8S C 0.4432(8) 0.0047(4) 0.3481(3) 0.168(8) Uani 1 1 d . . . . .
H8S1 H 0.4292 -0.0099 0.3702 0.251 Uiso 1 1 d . U . . .
H8S2 H 0.4783 -0.0048 0.3380 0.251 Uiso 1 1 d . U . . .
H8S3 H 0.4134 0.0048 0.3249 0.251 Uiso 1 1 d . U . . .
C1T C 0.6884(3) 0.18300(15) 0.05669(15) 0.0394(12) Uani 1 1 d . . . . .
C2T C 0.6620(3) 0.15760(17) 0.03112(16) 0.0430(13) Uani 1 1 d . . . . .
H2T H 0.6349 0.1651 0.0099 0.052 Uiso 1 1 d . U . . .
C3T C 0.6744(3) 0.12187(17) 0.03601(15) 0.0433(13) Uani 1 1 d . . . . .
H3T H 0.6556 0.1052 0.0179 0.052 Uiso 1 1 d . U . . .
C4T C 0.7131(2) 0.10969(14) 0.06635(16) 0.0364(11) Uani 1 1 d . . . . .
C5T C 0.7388(3) 0.13526(14) 0.09207(16) 0.0382(11) Uani 1 1 d . . . . .
H5T H 0.7648 0.1282 0.1133 0.046 Uiso 1 1 d . U . . .
C6T C 0.7267(3) 0.17111(15) 0.08733(16) 0.0411(12) Uani 1 1 d . . . . .
H6T H 0.7443 0.1877 0.1054 0.049 Uiso 1 1 d . U . . .
C7T C 0.6769(3) 0.22209(18) 0.05029(19) 0.0533(16) Uani 1 1 d . . . . .
H7T1 H 0.7029 0.2357 0.0685 0.080 Uiso 1 1 d . U . . .
H7T2 H 0.6374 0.2272 0.0558 0.080 Uiso 1 1 d . U . . .
H7T3 H 0.6841 0.2279 0.0214 0.080 Uiso 1 1 d . U . . .
C8T C 0.7267(3) 0.07100(15) 0.07157(19) 0.0457(14) Uani 1 1 d . . . . .
H8T1 H 0.7107 0.0625 0.0970 0.069 Uiso 1 1 d . U . . .
H8T2 H 0.7674 0.0673 0.0720 0.069 Uiso 1 1 d . U . . .
H8T3 H 0.7081 0.0578 0.0481 0.069 Uiso 1 1 d . U . . .
C1U C 0.8424(3) 0.21366(15) 0.41040(16) 0.0409(12) Uani 1 1 d . . . . .
C2U C 0.8842(3) 0.23967(14) 0.41159(17) 0.0431(13) Uani 1 1 d . . . . .
H2U H 0.8740 0.2634 0.4177 0.052 Uiso 1 1 d . U . . .
C3U C 0.9406(3) 0.23198(14) 0.40470(16) 0.0411(12) Uani 1 1 d . . . . .
H3U H 0.9677 0.2509 0.4055 0.049 Uiso 1 1 d . U . . .
C4U C 0.9576(2) 0.19789(14) 0.39633(14) 0.0348(11) Uani 1 1 d . . . . .
C5U C 0.9167(3) 0.17127(14) 0.39507(17) 0.0438(13) Uani 1 1 d . . . . .
H5U H 0.9262 0.1471 0.3895 0.053 Uiso 1 1 d . U . . .
C6U C 0.8595(3) 0.17921(16) 0.40196(19) 0.0487(14) Uani 1 1 d . . . . .
H6U H 0.8322 0.1605 0.4009 0.058 Uiso 1 1 d . U . . .
C7U C 0.7816(3) 0.2221(2) 0.4193(2) 0.0639(19) Uani 1 1 d . . . . .
H7U1 H 0.7719 0.2103 0.4450 0.096 Uiso 1 1 d . U . . .
H7U2 H 0.7565 0.2133 0.3966 0.096 Uiso 1 1 d . U . . .
H7U3 H 0.7774 0.2478 0.4221 0.096 Uiso 1 1 d . U . . .
C8U C 1.0190(3) 0.18969(18) 0.38876(17) 0.0485(14) Uani 1 1 d . . . . .
H8U1 H 1.0323 0.2055 0.3676 0.073 Uiso 1 1 d . U . . .
H8U2 H 1.0211 0.1646 0.3792 0.073 Uiso 1 1 d . U . . .
H8U3 H 1.0420 0.1923 0.4142 0.073 Uiso 1 1 d . U . . .
C1V C 0.3877(3) 0.23936(17) 0.55665(18) 0.0473(14) Uani 1 1 d . . . . .
C2V C 0.4249(3) 0.25042(18) 0.52665(19) 0.0537(16) Uani 1 1 d . . . . .
H2V H 0.4176 0.2721 0.5125 0.064 Uiso 1 1 d . U . . .
C3V C 0.4704(3) 0.22949(19) 0.51609(19) 0.0542(17) Uani 1 1 d . . . . .
H3V H 0.4949 0.2376 0.4956 0.065 Uiso 1 1 d . U . . .
C4V C 0.4818(3) 0.19710(17) 0.53562(19) 0.0481(14) Uani 1 1 d . . . . .
C5V C 0.4439(3) 0.18590(15) 0.56455(17) 0.0453(14) Uani 1 1 d . . . . .
H5V H 0.4510 0.1637 0.5781 0.054 Uiso 1 1 d . U . . .
C6V C 0.3983(3) 0.20637(16) 0.57483(16) 0.0445(13) Uani 1 1 d . . . . .
H6V H 0.3728 0.1981 0.5946 0.053 Uiso 1 1 d . U . . .
C7V C 0.3385(3) 0.2620(2) 0.5682(2) 0.0605(17) Uani 1 1 d . . . . .
H7V1 H 0.3034 0.2538 0.5526 0.091 Uiso 1 1 d . U . . .
H7V2 H 0.3453 0.2868 0.5621 0.091 Uiso 1 1 d . U . . .
H7V3 H 0.3320 0.2591 0.5978 0.091 Uiso 1 1 d . U . . .
C8V C 0.5326(3) 0.1750(2) 0.5259(2) 0.0654(19) Uani 1 1 d . . . . .
H8V1 H 0.5459 0.1820 0.4988 0.098 Uiso 1 1 d . U . . .
H8V2 H 0.5232 0.1502 0.5265 0.098 Uiso 1 1 d . U . . .
H8V3 H 0.5637 0.1804 0.5469 0.098 Uiso 1 1 d . U . . .
C1W C 0.4444(3) 0.04286(16) 0.50777(19) 0.0470(14) Uani 1 1 d . . . . .
C2W C 0.4152(3) 0.03734(17) 0.47029(18) 0.0491(15) Uani 1 1 d . . . . .
H2W H 0.4130 0.0562 0.4507 0.059 Uiso 1 1 d . U . . .
C3W C 0.3894(3) 0.00500(19) 0.46093(19) 0.0537(16) Uani 1 1 d . . . . .
H3W H 0.3701 0.0020 0.4349 0.064 Uiso 1 1 d . U . . .
C4W C 0.3905(3) -0.02249(17) 0.4885(2) 0.0482(14) Uani 1 1 d . . . . .
C5W C 0.4195(3) -0.01754(16) 0.52590(19) 0.0479(14) Uani 1 1 d . . . . .
H5W H 0.4217 -0.0363 0.5455 0.058 Uiso 1 1 d . U . . .
C6W C 0.4459(3) 0.01458(17) 0.53561(18) 0.0481(14) Uani 1 1 d . . . . .
H6W H 0.4651 0.0174 0.5618 0.058 Uiso 1 1 d . U . . .
C7W C 0.4737(3) 0.0773(2) 0.5177(3) 0.066(2) Uani 1 1 d . . . . .
H7W1 H 0.4873 0.0784 0.5455 0.099 Uiso 1 1 d . U . . .
H7W2 H 0.4456 0.0973 0.5117 0.099 Uiso 1 1 d . U . . .
H7W3 H 0.5052 0.0809 0.4987 0.099 Uiso 1 1 d . U . . .
C8W C 0.3620(4) -0.0579(2) 0.4785(3) 0.071(2) Uani 1 1 d . . . . .
H8W1 H 0.3213 -0.0558 0.4816 0.107 Uiso 1 1 d . U . . .
H8W2 H 0.3782 -0.0760 0.4978 0.107 Uiso 1 1 d . U . . .
H8W3 H 0.3703 -0.0646 0.4504 0.107 Uiso 1 1 d . U . . .
C1X C 0.6299(3) 0.19648(16) 0.69706(18) 0.0442(13) Uani 1 1 d . . . . .
C2X C 0.5906(3) 0.19184(17) 0.66486(19) 0.0478(14) Uani 1 1 d . . . . .
H2X H 0.5752 0.2122 0.6502 0.057 Uiso 1 1 d . U . . .
C3X C 0.5720(3) 0.15824(19) 0.65212(18) 0.0514(15) Uani 1 1 d . . . . .
H3X H 0.5441 0.1567 0.6301 0.062 Uiso 1 1 d . U . . .
C4X C 0.5928(3) 0.12796(17) 0.67167(19) 0.0480(14) Uani 1 1 d . . . . .
C5X C 0.6319(3) 0.13251(15) 0.70496(18) 0.0445(13) Uani 1 1 d . . . . .
H5X H 0.6464 0.1119 0.7194 0.053 Uiso 1 1 d . U . . .
C6X C 0.6505(3) 0.16544(16) 0.71702(16) 0.0436(13) Uani 1 1 d . . . . .
H6X H 0.6787 0.1674 0.7391 0.052 Uiso 1 1 d . U . . .
C7X C 0.6505(3) 0.23293(18) 0.7097(2) 0.0597(18) Uani 1 1 d . . . . .
H7X1 H 0.6421 0.2502 0.6876 0.090 Uiso 1 1 d . U . . .
H7X2 H 0.6924 0.2326 0.7156 0.090 Uiso 1 1 d . U . . .
H7X3 H 0.6319 0.2407 0.7346 0.090 Uiso 1 1 d . U . . .
C8X C 0.5737(4) 0.09154(19) 0.6573(3) 0.066(2) Uani 1 1 d . . . . .
H8X1 H 0.6016 0.0818 0.6387 0.098 Uiso 1 1 d . U . . .
H8X2 H 0.5362 0.0930 0.6430 0.098 Uiso 1 1 d . U . . .
H8X3 H 0.5716 0.0757 0.6813 0.098 Uiso 1 1 d . U . . .
C1Y C 0.2639(4) 0.14782(18) 0.9938(3) 0.080(3) Uani 1 1 d . . . . .
C2Y C 0.3101(3) 0.15042(16) 0.9695(3) 0.0594(18) Uani 1 1 d . . . . .
H2Y H 0.3475 0.1445 0.9814 0.071 Uiso 1 1 d . U . . .
C3Y C 0.3048(3) 0.16221(16) 0.9296(2) 0.0547(16) Uani 1 1 d . . . . .
H3Y H 0.3374 0.1624 0.9133 0.066 Uiso 1 1 d . U . . .
C4Y C 0.2528(3) 0.17282(16) 0.9114(3) 0.0596(18) Uani 1 1 d . . . . .
C5Y C 0.2058(4) 0.1703(2) 0.9359(3) 0.075(2) Uani 1 1 d . . . . .
H5Y H 0.1690 0.1766 0.9242 0.090 Uiso 1 1 d . U . . .
C6Y C 0.2095(4) 0.1587(2) 0.9752(3) 0.079(3) Uani 1 1 d . . . . .
H6Y H 0.1760 0.1578 0.9902 0.095 Uiso 1 1 d . U . . .
C7Y C 0.2471(4) 0.1844(2) 0.8675(3) 0.073(2) Uani 1 1 d . . . . .
H7Y1 H 0.2795 0.1990 0.8609 0.109 Uiso 1 1 d . U . . .
H7Y2 H 0.2115 0.1988 0.8636 0.109 Uiso 1 1 d . U . . .
H7Y3 H 0.2440 0.1636 0.8496 0.109 Uiso 1 1 d . U . . .
C8Y C 0.2702(6) 0.1341(2) 1.0373(4) 0.106(4) Uani 1 1 d . . . . .
H8Y1 H 0.3100 0.1348 1.0467 0.159 Uiso 1 1 d . U . . .
H8Y2 H 0.2553 0.1097 1.0388 0.159 Uiso 1 1 d . U . . .
H8Y3 H 0.2475 0.1495 1.0553 0.159 Uiso 1 1 d . U . . .
C1Z C 0.2742(3) 0.03302(16) 0.83582(18) 0.0449(13) Uani 1 1 d . . . . .
C2Z C 0.2777(3) 0.06669(16) 0.85334(19) 0.0472(14) Uani 1 1 d . . . . .
H2Z H 0.2988 0.0848 0.8404 0.057 Uiso 1 1 d . U . . .
C3Z C 0.2524(3) 0.07416(14) 0.88956(18) 0.0419(12) Uani 1 1 d . . . . .
H3Z H 0.2551 0.0978 0.9004 0.050 Uiso 1 1 d . U . . .
C4Z C 0.2226(3) 0.04827(14) 0.90996(17) 0.0394(12) Uani 1 1 d . . . . .
C5Z C 0.2189(3) 0.01449(14) 0.8924(2) 0.0461(14) Uani 1 1 d . . . . .
H5Z H 0.1977 -0.0039 0.9055 0.055 Uiso 1 1 d . U . . .
C6Z C 0.2446(3) 0.00721(15) 0.8563(2) 0.0496(14) Uani 1 1 d . . . . .
H6Z H 0.2418 -0.0162 0.8450 0.060 Uiso 1 1 d . U . . .
C7Z C 0.2991(4) 0.0254(2) 0.7948(2) 0.067(2) Uani 1 1 d . . . . .
H7Z1 H 0.2895 0.0021 0.7858 0.100 Uiso 1 1 d . U . . .
H7Z2 H 0.3411 0.0285 0.7982 0.100 Uiso 1 1 d . U . . .
H7Z3 H 0.2843 0.0436 0.7751 0.100 Uiso 1 1 d . U . . .
C8Z C 0.1929(3) 0.05767(19) 0.9486(2) 0.0551(16) Uani 1 1 d . . . . .
H8Z1 H 0.2206 0.0679 0.9684 0.083 Uiso 1 1 d . U . . .
H8Z2 H 0.1770 0.0356 0.9601 0.083 Uiso 1 1 d . U . . .
H8Z3 H 0.1620 0.0744 0.9422 0.083 Uiso 1 1 d . U . . .
N1 N 0.53612(15) 0.42145(8) 0.69442(9) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.57943(15) 0.42087(8) 0.77863(9) 0.0171(6) Uani 1 1 d . . . . .
N3 N 0.57772(16) 0.76706(8) 0.78100(10) 0.0206(7) Uani 1 1 d . . . . .
N4 N 0.46224(16) 0.76629(8) 0.80522(10) 0.0202(7) Uani 1 1 d . . . . .
N5 N 0.5000 0.35522(11) 0.7500 0.0182(9) Uani 1 2 d S T P . .
N6 N 0.5000 0.24308(11) 0.7500 0.0214(10) Uani 1 2 d S T P . .
N7 N 0.5000 0.83057(11) 0.7500 0.0187(9) Uani 1 2 d S T P . .
O1 O 0.57704(16) 0.49400(8) 0.98164(9) 0.0290(7) Uani 1 1 d . . . . .
O2 O 0.55600(16) 0.68861(9) 0.97903(10) 0.0335(8) Uani 1 1 d . . . . .
O3 O 0.44356(16) 0.24307(7) 0.69106(10) 0.0312(7) Uani 1 1 d . . . . .
O4 O 0.58555(14) 0.11337(7) 0.84513(9) 0.0226(6) Uani 1 1 d . . . . .
O5 O 0.64139(14) 0.07105(7) 0.79933(9) 0.0224(6) Uani 1 1 d . . . . .
O6 O 0.59300(16) -0.05825(8) 0.77284(12) 0.0378(8) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.41269(2) 0.7500 0.01518(15) Uani 1 2 d S T P . .
Zn2 Zn 0.5000 0.77399(2) 0.7500 0.01751(16) Uani 1 2 d S T P . .
C1D C 0.5804(4) 0.6301(2) 0.8325(2) 0.125(6) Uani 0.25 1 d DG U P A -1
C2D C 0.5238(4) 0.6317(2) 0.8457(2) 0.112(6) Uani 0.25 1 d DG U P A -1
C3D C 0.4887(4) 0.6586(2) 0.8286(2) 0.083(5) Uani 0.25 1 d DG U P A -1
C4D C 0.5105(4) 0.68043(17) 0.7951(3) 0.073(5) Uani 0.25 1 d DG U P A -1
C5D C 0.5649(4) 0.67684(18) 0.7804(3) 0.100(5) Uani 0.25 1 d DG U P A -1
C6D C 0.6016(4) 0.6531(2) 0.8012(3) 0.120(6) Uani 0.25 1 d DG U P A -1
C7D C 0.6447(3) 0.6331(2) 0.7791(3) 0.120(6) Uani 0.25 1 d DG U P A -1
C8D C 0.6524(3) 0.5983(3) 0.7977(3) 0.129(6) Uani 0.25 1 d DG U P A -1
C9D C 0.6124(4) 0.5951(3) 0.8316(3) 0.137(6) Uani 0.25 1 d DG U P A -1
C10D C 0.5847(4) 0.5646(2) 0.8394(2) 0.133(6) Uani 0.25 1 d DG U P A -1
C11D C 0.5249(4) 0.5623(2) 0.84834(18) 0.129(6) Uani 0.25 1 d DG U P A -1
C12D C 0.4955(4) 0.5957(2) 0.85284(17) 0.121(6) Uani 0.25 1 d DG U P A -1
C13D C 0.4336(4) 0.5909(2) 0.84515(18) 0.102(5) Uani 0.25 1 d DG U P A -1
C14D C 0.4034(4) 0.6237(2) 0.8324(2) 0.115(6) Uani 0.25 1 d DG U P A -1
C15D C 0.4316(4) 0.6547(2) 0.8253(2) 0.086(5) Uani 0.25 1 d DG U P A -1
C16D C 0.4098(4) 0.67542(17) 0.7875(3) 0.105(5) Uani 0.25 1 d DG U P A -1
C17D C 0.4638(4) 0.69217(15) 0.7717(3) 0.093(5) Uani 0.25 1 d DG U P A -1
C18D C 0.4651(4) 0.69404(13) 0.7306(3) 0.107(5) Uani 0.25 1 d DG U P A -1
C19D C 0.5200(4) 0.68690(14) 0.7105(3) 0.096(5) Uani 0.25 1 d DG U P A -1
C20D C 0.5655(4) 0.67889(17) 0.7321(3) 0.051(4) Uani 0.25 1 d DG U P A -1
C21D C 0.6080(3) 0.6593(2) 0.7144(3) 0.090(5) Uani 0.25 1 d DG U P A -1
C22D C 0.6494(3) 0.6354(2) 0.7392(3) 0.122(6) Uani 0.25 1 d DG U P A -1
C23D C 0.6579(3) 0.6038(2) 0.7140(3) 0.120(6) Uani 0.25 1 d DG U P A -1
C24D C 0.6665(3) 0.5699(3) 0.7323(3) 0.119(6) Uani 0.25 1 d DG U P A -1
C25D C 0.6626(3) 0.5677(3) 0.7772(3) 0.127(6) Uani 0.25 1 d DG U P A -1
C26D C 0.6331(3) 0.5328(2) 0.7840(3) 0.119(6) Uani 0.25 1 d DG U P A -1
C27D C 0.5977(4) 0.5316(2) 0.8154(3) 0.106(6) Uani 0.25 1 d DG U P A -1
C28D C 0.5422(4) 0.51371(19) 0.8092(2) 0.105(6) Uani 0.25 1 d DG U P A -1
C29D C 0.4985(4) 0.5321(2) 0.8305(2) 0.104(5) Uani 0.25 1 d DG U P A -1
C30D C 0.4407(4) 0.53297(19) 0.8160(2) 0.066(4) Uani 0.25 1 d DG U P A -1
C31D C 0.4086(4) 0.5610(2) 0.8274(2) 0.080(5) Uani 0.25 1 d DG U P A -1
C32D C 0.3623(3) 0.5731(2) 0.8014(2) 0.097(5) Uani 0.25 1 d DG U P A -1
C33D C 0.3550(3) 0.6103(2) 0.8040(3) 0.111(6) Uani 0.25 1 d DG U P A -1
C34D C 0.3402(3) 0.6303(2) 0.7709(3) 0.116(6) Uani 0.25 1 d DG U P A -1
C35D C 0.3682(3) 0.66415(18) 0.7627(3) 0.112(6) Uani 0.25 1 d DG U P A -1
C36D C 0.3713(3) 0.66704(18) 0.7193(3) 0.092(5) Uani 0.25 1 d DG U P A -1
C37D C 0.4188(4) 0.68321(15) 0.7027(3) 0.093(5) Uani 0.25 1 d DG U P A -1
C38D C 0.4425(4) 0.66663(17) 0.6688(2) 0.090(5) Uani 0.25 1 d DG U P A -1
C39D C 0.5041(4) 0.66976(16) 0.6732(2) 0.085(5) Uani 0.25 1 d DG U P A -1
C40D C 0.5409(4) 0.64375(19) 0.6576(2) 0.073(5) Uani 0.25 1 d DG U P A -1
C41D C 0.5940(3) 0.6409(2) 0.6774(3) 0.108(5) Uani 0.25 1 d DG U P A -1
C42D C 0.6225(3) 0.6074(2) 0.6770(3) 0.114(6) Uani 0.25 1 d DG U P A -1
C43D C 0.5966(3) 0.5796(2) 0.6586(3) 0.108(5) Uani 0.25 1 d DG U P A -1
C44D C 0.6042(3) 0.5431(2) 0.6764(3) 0.108(6) Uani 0.25 1 d DG U P A -1
C45D C 0.6395(3) 0.5422(2) 0.7127(3) 0.119(6) Uani 0.25 1 d DG U P A -1
C46D C 0.6161(3) 0.5159(2) 0.7473(3) 0.112(6) Uani 0.25 1 d DG U P A -1
C47D C 0.5687(4) 0.49955(17) 0.7365(3) 0.104(5) Uani 0.25 1 d DG U P A -1
C48D C 0.5270(4) 0.49826(16) 0.7732(3) 0.090(5) Uani 0.25 1 d DG U P A -1
C49D C 0.4727(4) 0.49923(14) 0.7550(2) 0.076(5) Uani 0.25 1 d DG U P A -1
C50D C 0.4272(4) 0.51440(16) 0.7776(2) 0.063(4) Uani 0.25 1 d DG U P A -1
C51D C 0.3820(3) 0.52951(17) 0.7493(2) 0.059(4) Uani 0.25 1 d DG U P A -1
C52D C 0.3514(3) 0.5565(2) 0.7638(3) 0.074(5) Uani 0.25 1 d DG U P A -1
C53D C 0.3309(3) 0.5794(2) 0.7298(3) 0.086(5) Uani 0.25 1 d DG U P A -1
C54D C 0.3277(3) 0.6149(2) 0.7328(3) 0.096(5) Uani 0.25 1 d DG U P A -1
C55D C 0.3450(3) 0.6382(2) 0.7001(3) 0.088(5) Uani 0.25 1 d DG U P A -1
C56D C 0.3678(3) 0.6226(2) 0.6689(2) 0.057(4) Uani 0.25 1 d DG U P A -1
C57D C 0.4202(4) 0.63762(19) 0.6504(2) 0.076(5) Uani 0.25 1 d DG U P A -1
C58D C 0.4534(4) 0.6101(2) 0.63635(17) 0.068(5) Uani 0.25 1 d DG U P A -1
C59D C 0.4239(4) 0.5767(2) 0.64416(18) 0.058(4) Uani 0.25 1 d DG U P A -1
C60D C 0.4565(4) 0.54692(18) 0.65406(18) 0.070(5) Uani 0.25 1 d DG U P A -1
C61D C 0.5124(4) 0.54676(19) 0.6477(2) 0.054(4) Uani 0.25 1 d DG U P A -1
C62D C 0.5536(4) 0.52406(18) 0.6715(2) 0.095(5) Uani 0.25 1 d DG U P A -1
C63D C 0.5348(4) 0.50356(15) 0.7019(3) 0.093(5) Uani 0.25 1 d DG U P A -1
C64D C 0.4768(4) 0.50374(14) 0.7091(2) 0.064(4) Uani 0.25 1 d DG U P A -1
C65D C 0.4335(4) 0.52249(15) 0.6878(2) 0.055(4) Uani 0.25 1 d DG U P A -1
C66D C 0.3848(3) 0.53265(17) 0.7074(2) 0.059(4) Uani 0.25 1 d DG U P A -1
C67D C 0.3530(3) 0.5641(2) 0.6947(2) 0.062(4) Uani 0.25 1 d DG U P A -1
C68D C 0.3723(3) 0.5849(2) 0.6651(2) 0.065(4) Uani 0.25 1 d DG U P A -1
C69D C 0.5129(4) 0.6120(2) 0.63796(19) 0.090(5) Uani 0.25 1 d DG U P A -1
C70D C 0.5429(4) 0.5814(2) 0.6403(2) 0.072(5) Uani 0.25 1 d DG U P A -1
C1D' C 0.5821(5) 0.6528(3) 0.8189(4) 0.089(3) Uani 0.25 1 d D U P B -2
C2D' C 0.5245(4) 0.6557(3) 0.8304(4) 0.089(3) Uani 0.25 1 d D U P B -2
C3D' C 0.4887(4) 0.6760(3) 0.8038(3) 0.082(3) Uani 0.25 1 d D U P B -2
C4D' C 0.5092(4) 0.6885(4) 0.7642(3) 0.071(3) Uani 0.25 1 d D U P B -2
C5D' C 0.5644(4) 0.6827(4) 0.7515(3) 0.080(3) Uani 0.25 1 d D U P B -2
C6D' C 0.6019(5) 0.6670(3) 0.7807(3) 0.081(3) Uani 0.25 1 d D U P B -2
C7D' C 0.6464(5) 0.6429(3) 0.7666(3) 0.082(3) Uani 0.25 1 d D U P B -2
C8D' C 0.6566(5) 0.6151(3) 0.7970(3) 0.085(3) Uani 0.25 1 d D U P B -2
C9D' C 0.6162(5) 0.6196(3) 0.8306(4) 0.090(3) Uani 0.25 1 d D U P B -2
C10' C 0.5906(5) 0.5917(3) 0.8486(4) 0.093(3) Uani 0.25 1 d D U P B -2
C11' C 0.5306(4) 0.5900(3) 0.8578(4) 0.093(3) Uani 0.25 1 d D U P B -2
C12' C 0.4987(4) 0.6224(3) 0.8492(5) 0.093(3) Uani 0.25 1 d D U P B -2
C13' C 0.4374(5) 0.6137(3) 0.8429(4) 0.080(3) Uani 0.25 1 d D U P B -2
C14' C 0.4066(5) 0.6406(3) 0.8176(3) 0.080(3) Uani 0.25 1 d D U P B -2
C15' C 0.4321(4) 0.6691(3) 0.8007(3) 0.073(3) Uani 0.25 1 d D U P B -2
C16' C 0.4105(4) 0.6778(3) 0.7571(3) 0.063(3) Uani 0.25 1 d D U P B -2
C17' C 0.4634(4) 0.6911(3) 0.7366(3) 0.068(3) Uani 0.25 1 d D U P B -2
C18' C 0.4649(4) 0.6825(3) 0.6967(3) 0.051(3) Uani 0.25 1 d D U P B -2
C19' C 0.5208(4) 0.6729(3) 0.6797(3) 0.065(3) Uani 0.25 1 d D U P B -2
C20' C 0.5649(5) 0.6723(4) 0.7047(3) 0.075(3) Uani 0.25 1 d D U P B -2
C21' C 0.6090(5) 0.6499(3) 0.6950(3) 0.082(3) Uani 0.25 1 d D U P B -2
C22' C 0.6506(5) 0.6350(3) 0.7276(3) 0.087(3) Uani 0.25 1 d D U P B -2
C23' C 0.6622(5) 0.5986(3) 0.7145(3) 0.091(3) Uani 0.25 1 d D U P B -2
C24' C 0.6728(5) 0.5718(3) 0.7441(3) 0.092(3) Uani 0.25 1 d D U P B -2
C25' C 0.6689(5) 0.5808(3) 0.7878(3) 0.089(3) Uani 0.25 1 d D U P B -2
C26' C 0.6419(5) 0.5485(3) 0.8061(3) 0.088(3) Uani 0.25 1 d D U P B -2
C27' C 0.6063(5) 0.5542(3) 0.8367(4) 0.089(3) Uani 0.25 1 d D U P B -2
C28' C 0.5525(4) 0.5339(3) 0.8362(4) 0.086(3) Uani 0.25 1 d D U P B -2
C29' C 0.5067(4) 0.5557(3) 0.8506(4) 0.088(3) Uani 0.25 1 d D U P B -2
C30' C 0.4498(5) 0.5511(3) 0.8348(4) 0.084(3) Uani 0.25 1 d D U P B -2
C31' C 0.4154(5) 0.5801(2) 0.8351(4) 0.081(3) Uani 0.25 1 d D U P B -2
C32' C 0.3704(5) 0.5836(2) 0.8049(3) 0.073(3) Uani 0.25 1 d D U P B -2
C33' C 0.3613(5) 0.6195(2) 0.7936(3) 0.073(3) Uani 0.25 1 d D U P B -2
C34' C 0.3454(6) 0.6293(3) 0.7553(3) 0.076(3) Uani 0.25 1 d D U P B -2
C35' C 0.3707(5) 0.6604(3) 0.7362(3) 0.064(3) Uani 0.25 1 d D U P B -2
C36' C 0.3733(5) 0.6525(3) 0.6937(3) 0.069(3) Uani 0.25 1 d D U P B -2
C37' C 0.4205(4) 0.6644(3) 0.6731(3) 0.059(3) Uani 0.25 1 d D U P B -2
C38' C 0.4459(4) 0.6410(2) 0.6456(3) 0.050(3) Uani 0.25 1 d D U P B -2
C39' C 0.5069(4) 0.6474(3) 0.6491(3) 0.055(3) Uani 0.25 1 d D U P B -2
C40' C 0.5456(4) 0.6189(2) 0.6437(4) 0.064(3) Uani 0.25 1 d D U P B -2
C41' C 0.5965(5) 0.6226(3) 0.6661(4) 0.083(3) Uani 0.25 1 d D U P B -2
C42' C 0.6277(5) 0.5916(2) 0.6779(4) 0.087(3) Uani 0.25 1 d D U P B -2
C43' C 0.6040(5) 0.5601(3) 0.6694(4) 0.091(3) Uani 0.25 1 d D U P B -2
C44' C 0.6139(5) 0.5307(3) 0.6994(3) 0.095(3) Uani 0.25 1 d D U P B -2
C45' C 0.6481(5) 0.5399(3) 0.7345(3) 0.095(3) Uani 0.25 1 d D U P B -2
C46' C 0.6270(5) 0.5229(3) 0.7765(3) 0.094(3) Uani 0.25 1 d D U P B -2
C47' C 0.5812(4) 0.5037(3) 0.7706(3) 0.091(3) Uani 0.25 1 d D U P B -2
C48' C 0.5391(4) 0.5104(3) 0.8061(3) 0.084(3) Uani 0.25 1 d D U P B -2
C49' C 0.4859(4) 0.5054(4) 0.7870(3) 0.072(3) Uani 0.25 1 d D U P B -2
C50' C 0.4385(5) 0.5242(3) 0.8033(3) 0.076(3) Uani 0.25 1 d D U P B -2
C51' C 0.3936(5) 0.5295(3) 0.7702(3) 0.064(3) Uani 0.25 1 d D U P B -2
C52' C 0.3605(5) 0.5582(3) 0.7745(3) 0.065(3) Uani 0.25 1 d D U P B -2
C53' C 0.3400(5) 0.5708(2) 0.7339(3) 0.070(3) Uani 0.25 1 d D U P B -2
C54' C 0.3333(6) 0.6052(2) 0.7238(3) 0.071(3) Uani 0.25 1 d D U P B -2
C55' C 0.3495(5) 0.6195(2) 0.6847(3) 0.069(3) Uani 0.25 1 d D U P B -2
C56' C 0.3731(5) 0.5973(2) 0.6596(3) 0.064(3) Uani 0.25 1 d D U P B -2
C57' C 0.4252(4) 0.6083(2) 0.6371(4) 0.063(3) Uani 0.25 1 d D U P B -2
C58' C 0.4602(4) 0.5789(2) 0.6330(4) 0.066(3) Uani 0.25 1 d D U P B -2
C59' C 0.4326(4) 0.5481(2) 0.6516(3) 0.061(3) Uani 0.25 1 d D U P B -2
C60' C 0.4668(4) 0.5230(3) 0.6724(3) 0.069(3) Uani 0.25 1 d D U P B -2
C61' C 0.5234(4) 0.5240(3) 0.6690(4) 0.072(3) Uani 0.25 1 d D U P B -2
C62' C 0.5656(4) 0.5096(3) 0.6998(3) 0.089(3) Uani 0.25 1 d D U P B -2
C63' C 0.5483(4) 0.4977(4) 0.7361(3) 0.090(3) Uani 0.25 1 d D U P B -2
C64' C 0.4901(4) 0.4985(4) 0.7416(3) 0.079(3) Uani 0.25 1 d D U P B -2
C65' C 0.4460(4) 0.5080(3) 0.7136(3) 0.063(3) Uani 0.25 1 d D U P B -2
C66' C 0.3964(5) 0.5216(3) 0.7291(3) 0.060(3) Uani 0.25 1 d D U P B -2
C67' C 0.3636(5) 0.5477(3) 0.7054(3) 0.064(3) Uani 0.25 1 d D U P B -2
C68' C 0.3805(5) 0.5606(3) 0.6696(3) 0.064(3) Uani 0.25 1 d D U P B -2
C69' C 0.5194(4) 0.5831(2) 0.6361(4) 0.058(3) Uani 0.25 1 d D U P B -2
C70' C 0.5514(4) 0.5555(3) 0.6499(4) 0.076(3) Uani 0.25 1 d D U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.373(5) . ?
C1 C19 1.407(6) 2_656 ?
C1 C2 1.449(5) . ?
C2 C3 1.354(6) . ?
C3 C4 1.449(5) . ?
C4 N1 1.362(5) . ?
C4 C5 1.402(6) . ?
C5 C15 1.403(5) . ?
C5 C6 1.496(6) . ?
C6 C7 1.400(6) . ?
C6 C11 1.400(6) . ?
C7 C8 1.402(6) . ?
C7 C12 1.504(6) . ?
C8 C9 1.391(7) . ?
C9 C10 1.385(8) . ?
C9 C13 1.511(7) . ?
C10 C11 1.394(7) . ?
C11 C14 1.510(6) . ?
C15 N2 1.367(5) . ?
C15 C16 1.438(6) . ?
C16 C17 1.355(6) . ?
C17 C18 1.444(6) . ?
C18 N2 1.370(5) . ?
C18 C19 1.403(5) . ?
C19 C1 1.407(6) 2_656 ?
C19 C20 1.494(5) . ?
C20 C21 1.389(6) . ?
C20 C25 1.402(5) . ?
C21 C22 1.382(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.393(6) . ?
C24 O1 1.370(5) . ?
C24 C25 1.387(6) . ?
C26 O1 1.433(5) . ?
C26 C27 1.508(6) . ?
C27 C28 1.524(6) . ?
C28 C29 1.527(6) . ?
C29 C30 1.522(6) . ?
C30 C31 1.515(6) . ?
C31 O2 1.428(6) . ?
C32 N4 1.372(6) . ?
C32 C47 1.407(6) 2_656 ?
C32 C33 1.435(6) . ?
C33 C34 1.356(7) . ?
C34 C35 1.445(6) . ?
C35 N4 1.360(5) . ?
C35 C36 1.412(7) . ?
C36 C43 1.411(6) . ?
C36 C37 1.490(6) . ?
C37 C42 1.396(5) . ?
C37 C38 1.404(6) . ?
C38 C39 1.387(7) . ?
C39 C40 1.390(7) . ?
C40 C41 1.384(7) . ?
C41 O2 1.367(5) . ?
C41 C42 1.391(6) . ?
C43 N3 1.366(5) . ?
C43 C44 1.448(7) . ?
C44 C45 1.358(6) . ?
C45 C46 1.439(6) . ?
C46 N3 1.369(5) . ?
C46 C47 1.400(6) . ?
C47 C32 1.407(6) 2_656 ?
C47 C48 1.497(6) . ?
C48 C53 1.398(6) . ?
C48 C49 1.404(6) . ?
C49 C50 1.384(6) . ?
C49 C54 1.512(6) . ?
C50 C51 1.391(7) . ?
C51 C52 1.388(6) . ?
C51 C55 1.521(7) . ?
C52 C53 1.392(6) . ?
C53 C56 1.511(6) . ?
C57 N5 1.340(4) . ?
C57 C58 1.388(5) . ?
C58 C59 1.382(5) . ?
C59 C58 1.382(5) 2_656 ?
C59 N6 1.437(6) . ?
C60 O3 1.210(5) . ?
C60 N6 1.407(5) . ?
C60 C61 1.475(5) . ?
C61 C62 1.365(6) . ?
C61 C63 1.407(5) . ?
C62 C66 1.405(5) 2_656 ?
C63 C64 1.402(7) . ?
C63 C61 1.407(5) 2_656 ?
C64 C65 1.432(5) . ?
C64 C65 1.432(5) 2_656 ?
C65 C66 1.400(5) . ?
C65 C77 1.470(5) . ?
C66 O4 1.370(5) . ?
C66 C62 1.405(5) 2_656 ?
C67 C68 1.379(6) . ?
C67 O4 1.395(5) . ?
C67 C72 1.400(5) . ?
C68 C69 1.389(7) . ?
C69 C70 1.394(6) . ?
C70 C71 1.403(6) . ?
C70 C73 1.515(7) . ?
C71 C72 1.371(7) . ?
C73 C75 1.531(6) . ?
C73 C76 1.537(7) . ?
C73 C74 1.538(7) . ?
C77 C78 1.398(6) . ?
C77 C82 1.434(5) . ?
C78 O5 1.355(5) . ?
C78 C79 1.407(5) . ?
C79 C80 1.353(6) . ?
C80 C81 1.410(5) . ?
C80 C93 1.476(5) . ?
C81 C80 1.410(5) 2_656 ?
C81 C82 1.413(7) . ?
C82 C77 1.434(5) 2_656 ?
C83 C84 1.356(6) . ?
C83 C88 1.397(6) . ?
C83 O5 1.406(5) . ?
C84 C85 1.395(6) . ?
C85 C86 1.377(6) . ?
C86 C87 1.398(7) . ?
C86 C89 1.538(6) . ?
C87 C88 1.388(6) . ?
C89 C91 1.525(8) . ?
C89 C92 1.536(7) . ?
C89 C90 1.549(7) . ?
C93 O6 1.211(6) . ?
C93 N8 1.397(5) . ?
N8 C93 1.397(5) 2_656 ?
N8 C94 1.440(6) . ?
C94 C95 1.380(5) . ?
C94 C95 1.380(5) 2_656 ?
C95 C97 1.376(5) 1_545 ?
C97 N7 1.330(5) . ?
C97 C95 1.376(5) 1_565 ?
C1S C2S 1.372(10) . ?
C1S C6S 1.408(14) . ?
C1S C7S 1.505(12) . ?
C2S C3S 1.360(9) . ?
C3S C4S 1.356(11) . ?
C4S C5S 1.353(15) . ?
C4S C8S 1.500(13) . ?
C5S C6S 1.382(16) . ?
C1T C6T 1.384(8) . ?
C1T C2T 1.389(8) . ?
C1T C7T 1.503(8) . ?
C2T C3T 1.378(9) . ?
C3T C4T 1.385(8) . ?
C4T C5T 1.390(7) . ?
C4T C8T 1.493(8) . ?
C5T C6T 1.381(8) . ?
C1U C2U 1.381(8) . ?
C1U C6U 1.383(8) . ?
C1U C7U 1.500(9) . ?
C2U C3U 1.380(9) . ?
C3U C4U 1.369(8) . ?
C4U C5U 1.382(8) . ?
C4U C8U 1.504(8) . ?
C5U C6U 1.399(9) . ?
C1V C6V 1.388(8) . ?
C1V C2V 1.401(9) . ?
C1V C7V 1.492(10) . ?
C2V C3V 1.379(11) . ?
C3V C4V 1.390(9) . ?
C4V C5V 1.388(8) . ?
C4V C8V 1.495(11) . ?
C5V C6V 1.369(9) . ?
C1W C2W 1.385(9) . ?
C1W C6W 1.393(8) . ?
C1W C7W 1.491(10) . ?
C2W C3W 1.382(10) . ?
C3W C4W 1.365(9) . ?
C4W C5W 1.379(9) . ?
C4W C8W 1.512(10) . ?
C5W C6W 1.383(9) . ?
C1X C2X 1.371(9) . ?
C1X C6X 1.407(8) . ?
C1X C7X 1.501(9) . ?
C2X C3X 1.390(9) . ?
C3X C4X 1.379(9) . ?
C4X C5X 1.396(9) . ?
C4X C8X 1.504(9) . ?
C5X C6X 1.361(9) . ?
C1Y C2Y 1.373(11) . ?
C1Y C6Y 1.441(14) . ?
C1Y C8Y 1.509(15) . ?
C2Y C3Y 1.372(11) . ?
C3Y C4Y 1.389(11) . ?
C4Y C5Y 1.394(11) . ?
C4Y C7Y 1.490(12) . ?
C5Y C6Y 1.348(14) . ?
C1Z C6Z 1.379(9) . ?
C1Z C2Z 1.386(8) . ?
C1Z C7Z 1.507(9) . ?
C2Z C3Z 1.373(9) . ?
C3Z C4Z 1.382(8) . ?
C4Z C5Z 1.391(8) . ?
C4Z C8Z 1.506(9) . ?
C5Z C6Z 1.371(9) . ?
N1 Zn1 2.058(3) . ?
N2 Zn1 2.064(4) . ?
N3 Zn2 2.055(4) . ?
N4 Zn2 2.059(3) . ?
N5 C57 1.340(4) 2_656 ?
N5 Zn1 2.154(4) . ?
N6 C60 1.407(5) 2_656 ?
N7 C97 1.330(5) 2_656 ?
N7 Zn2 2.121(4) . ?
Zn1 N1 2.058(3) 2_656 ?
Zn1 N2 2.064(4) 2_656 ?
Zn2 N3 2.055(4) 2_656 ?
Zn2 N4 2.059(3) 2_656 ?
C1D C2D 1.4152 . ?
C1D C6D 1.4406 . ?
C1D C9D 1.5097 . ?
C2D C3D 1.4012 . ?
C2D C12D 1.5245 . ?
C3D C15D 1.3446 . ?
C3D C4D 1.4725 . ?
C4D C17D 1.3746 . ?
C4D C5D 1.3877 . ?
C5D C6D 1.3916 . ?
C5D C20D 1.5736 . ?
C6D C7D 1.4716 . ?
C7D C22D 1.3120 . ?
C7D C8D 1.4459 . ?
C8D C25D 1.3550 . ?
C8D C9D 1.4846 . ?
C9D C10D 1.3458 . ?
C10D C11D 1.4445 . ?
C10D C27D 1.5041 . ?
C11D C29D 1.4059 . ?
C11D C12D 1.4395 . ?
C12D C13D 1.4685 . ?
C13D C31D 1.3799 . ?
C13D C14D 1.4683 . ?
C14D C15D 1.3623 . ?
C14D C33D 1.5164 . ?
C15D C16D 1.5211 . ?
C16D C35D 1.3067 . ?
C16D C17D 1.5228 . ?
C17D C18D 1.3400 . ?
C18D C37D 1.4395 . ?
C18D C19D 1.4934 . ?
C19D C20D 1.2842 . ?
C19D C39D 1.4085 . ?
C20D C21D 1.3834 . ?
C21D C41D 1.4127 . ?
C21D C22D 1.5212 . ?
C22D C23D 1.4606 . ?
C23D C24D 1.4136 . ?
C23D C42D 1.4346 . ?
C24D C45D 1.3613 . ?
C24D C25D 1.4683 . ?
C25D C26D 1.4994 . ?
C26D C27D 1.3460 . ?
C26D C46D 1.3927 . ?
C27D C28D 1.4677 . ?
C28D C48D 1.3395 . ?
C28D C29D 1.4361 . ?
C29D C30D 1.4120 . ?
C30D C31D 1.3523 . ?
C30D C50D 1.4514 . ?
C31D C32D 1.4173 . ?
C32D C52D 1.3848 . ?
C32D C33D 1.4090 . ?
C33D C34D 1.3416 . ?
C34D C54D 1.3872 . ?
C34D C35D 1.4607 . ?
C35D C36D 1.4189 . ?
C36D C55D 1.3809 . ?
C36D C37D 1.3980 . ?
C37D C38D 1.4023 . ?
C38D C57D 1.3365 . ?
C38D C39D 1.4491 . ?
C39D C40D 1.4103 . ?
C40D C41D 1.3781 . ?
C40D C69D 1.4898 . ?
C41D C42D 1.4219 . ?
C42D C43D 1.3341 . ?
C43D C70D 1.3688 . ?
C43D C44D 1.4924 . ?
C44D C62D 1.3858 . ?
C44D C45D 1.4099 . ?
C45D C46D 1.6098 . ?
C46D C47D 1.3023 . ?
C47D C63D 1.3544 . ?
C47D C48D 1.5776 . ?
C48D C49D 1.3788 . ?
C49D C50D 1.4394 . ?
C49D C64D 1.5087 . ?
C50D C51D 1.4831 . ?
C51D C52D 1.3391 . ?
C51D C66D 1.3708 . ?
C52D C53D 1.4641 . ?
C53D C54D 1.3359 . ?
C53D C67D 1.3984 . ?
C54D C55D 1.4474 . ?
C55D C56D 1.3065 . ?
C56D C68D 1.4192 . ?
C56D C57D 1.5022 . ?
C57D C58D 1.3815 . ?
C58D C69D 1.3931 . ?
C58D C59D 1.4601 . ?
C59D C60D 1.3820 . ?
C59D C68D 1.4484 . ?
C60D C61D 1.3344 . ?
C60D C65D 1.5457 . ?
C61D C62D 1.4786 . ?
C61D C70D 1.5062 . ?
C62D C63D 1.3446 . ?
C63D C64D 1.3883 . ?
C64D C65D 1.3924 . ?
C65D C66D 1.3858 . ?
C66D C67D 1.4429 . ?
C67D C68D 1.3358 . ?
C69D C70D 1.3436 . ?
C1D' C2D' 1.421(4) . ?
C1D' C6D' 1.449(5) . ?
C1D' C9D' 1.516(5) . ?
C2D' C3D' 1.403(4) . ?
C2D' C12' 1.527(5) . ?
C3D' C15' 1.348(5) . ?
C3D' C4D' 1.472(5) . ?
C4D' C17' 1.368(4) . ?
C4D' C5D' 1.391(4) . ?
C5D' C6D' 1.394(4) . ?
C5D' C20' 1.572(5) . ?
C6D' C7D' 1.472(5) . ?
C7D' C22' 1.312(4) . ?
C7D' C8D' 1.446(5) . ?
C8D' C25' 1.355(4) . ?
C8D' C9D' 1.489(5) . ?
C9D' C10' 1.355(4) . ?
C10' C11' 1.452(5) . ?
C10' C27' 1.508(5) . ?
C11' C29' 1.417(5) . ?
C11' C12' 1.445(5) . ?
C12' C13' 1.477(5) . ?
C13' C31' 1.381(5) . ?
C13' C14' 1.469(5) . ?
C14' C15' 1.355(4) . ?
C14' C33' 1.512(5) . ?
C15' C16' 1.520(5) . ?
C16' C35' 1.303(4) . ?
C16' C17' 1.518(5) . ?
C17' C18' 1.339(4) . ?
C18' C37' 1.435(4) . ?
C18' C19' 1.490(5) . ?
C19' C20' 1.285(4) . ?
C19' C39' 1.409(5) . ?
C20' C21' 1.377(5) . ?
C21' C41' 1.412(5) . ?
C21' C22' 1.514(5) . ?
C22' C23' 1.457(5) . ?
C23' C24' 1.407(5) . ?
C23' C42' 1.432(5) . ?
C24' C45' 1.357(5) . ?
C24' C25' 1.467(5) . ?
C25' C26' 1.500(5) . ?
C26' C27' 1.346(5) . ?
C26' C46' 1.392(5) . ?
C27' C28' 1.471(5) . ?
C28' C48' 1.344(4) . ?
C28' C29' 1.443(5) . ?
C29' C30' 1.416(4) . ?
C30' C31' 1.354(4) . ?
C30' C50' 1.451(5) . ?
C31' C32' 1.413(5) . ?
C32' C52' 1.384(4) . ?
C32' C33' 1.406(5) . ?
C33' C34' 1.335(4) . ?
C34' C54' 1.386(5) . ?
C34' C35' 1.458(5) . ?
C35' C36' 1.418(4) . ?
C36' C55' 1.380(5) . ?
C36' C37' 1.393(4) . ?
C37' C38' 1.406(5) . ?
C38' C57' 1.341(4) . ?
C38' C39' 1.448(4) . ?
C39' C40' 1.416(4) . ?
C40' C41' 1.375(4) . ?
C40' C69' 1.491(4) . ?
C41' C42' 1.416(5) . ?
C42' C43' 1.326(4) . ?
C43' C70' 1.369(4) . ?
C43' C44' 1.485(5) . ?
C44' C62' 1.382(5) . ?
C44' C45' 1.406(4) . ?
C45' C46' 1.607(5) . ?
C46' C47' 1.298(4) . ?
C47' C63' 1.350(4) . ?
C47' C48' 1.574(5) . ?
C48' C49' 1.379(5) . ?
C49' C50' 1.435(4) . ?
C49' C64' 1.508(5) . ?
C50' C51' 1.483(4) . ?
C51' C52' 1.339(5) . ?
C51' C66' 1.374(4) . ?
C52' C53' 1.463(4) . ?
C53' C54' 1.335(4) . ?
C53' C67' 1.399(5) . ?
C54' C55' 1.448(5) . ?
C55' C56' 1.309(4) . ?
C56' C68' 1.424(5) . ?
C56' C57' 1.507(5) . ?
C57' C58' 1.385(5) . ?
C58' C69' 1.396(4) . ?
C58' C59' 1.468(5) . ?
C59' C60' 1.390(4) . ?
C59' C68' 1.455(5) . ?
C60' C61' 1.334(4) . ?
C60' C65' 1.551(5) . ?
C61' C62' 1.476(5) . ?
C61' C70' 1.502(5) . ?
C62' C63' 1.340(5) . ?
C63' C64' 1.383(5) . ?
C64' C65' 1.392(4) . ?
C65' C66' 1.386(4) . ?
C66' C67' 1.445(4) . ?
C67' C68' 1.338(4) . ?
C69' C70' 1.343(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
_geom_angle_publ_flag
N1 C1 C19 125.3(3) . 2_656 ?
N1 C1 C2 109.4(4) . . ?
C19 C1 C2 125.2(4) 2_656 . ?
C3 C2 C1 106.9(3) . . ?
C2 C3 C4 107.0(4) . . ?
N1 C4 C5 126.4(3) . . ?
N1 C4 C3 109.7(3) . . ?
C5 C4 C3 123.9(4) . . ?
C4 C5 C15 124.1(4) . . ?
C4 C5 C6 117.3(3) . . ?
C15 C5 C6 118.6(4) . . ?
C7 C6 C11 119.9(4) . . ?
C7 C6 C5 118.4(4) . . ?
C11 C6 C5 121.6(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 C12 122.1(4) . . ?
C8 C7 C12 119.0(4) . . ?
C9 C8 C7 121.3(4) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 C13 120.8(5) . . ?
C8 C9 C13 120.2(5) . . ?
C9 C10 C11 121.0(4) . . ?
C10 C11 C6 119.8(4) . . ?
C10 C11 C14 119.9(4) . . ?
C6 C11 C14 120.3(4) . . ?
N2 C15 C5 125.6(4) . . ?
N2 C15 C16 109.7(3) . . ?
C5 C15 C16 124.6(4) . . ?
C17 C16 C15 107.0(4) . . ?
C16 C17 C18 107.0(4) . . ?
N2 C18 C19 125.5(4) . . ?
N2 C18 C17 109.3(3) . . ?
C19 C18 C17 125.2(4) . . ?
C18 C19 C1 125.4(3) . 2_656 ?
C18 C19 C20 117.3(4) . . ?
C1 C19 C20 117.3(3) 2_656 . ?
C21 C20 C25 119.5(4) . . ?
C21 C20 C19 120.4(3) . . ?
C25 C20 C19 120.1(3) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.7(4) . . ?
C22 C23 C24 119.4(4) . . ?
O1 C24 C25 124.7(4) . . ?
O1 C24 C23 114.9(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C20 119.8(4) . . ?
O1 C26 C27 107.3(3) . . ?
C26 C27 C28 112.1(4) . . ?
C27 C28 C29 112.1(4) . . ?
C30 C29 C28 113.2(4) . . ?
C31 C30 C29 115.9(4) . . ?
O2 C31 C30 107.6(4) . . ?
N4 C32 C47 125.7(4) . 2_656 ?
N4 C32 C33 109.6(4) . . ?
C47 C32 C33 124.6(4) 2_656 . ?
C34 C33 C32 106.9(4) . . ?
C33 C34 C35 107.1(4) . . ?
N4 C35 C36 125.5(4) . . ?
N4 C35 C34 109.3(4) . . ?
C36 C35 C34 125.0(4) . . ?
C43 C36 C35 124.4(4) . . ?
C43 C36 C37 117.2(4) . . ?
C35 C36 C37 118.4(4) . . ?
C42 C37 C38 119.0(4) . . ?
C42 C37 C36 119.2(4) . . ?
C38 C37 C36 121.8(4) . . ?
C39 C38 C37 120.3(4) . . ?
C38 C39 C40 120.3(5) . . ?
C41 C40 C39 119.6(4) . . ?
O2 C41 C40 115.7(4) . . ?
O2 C41 C42 123.6(4) . . ?
C40 C41 C42 120.7(4) . . ?
C41 C42 C37 120.1(4) . . ?
N3 C43 C36 124.9(4) . . ?
N3 C43 C44 109.6(4) . . ?
C36 C43 C44 125.4(4) . . ?
C45 C44 C43 106.7(4) . . ?
C44 C45 C46 106.9(4) . . ?
N3 C46 C47 125.8(4) . . ?
N3 C46 C45 110.0(4) . . ?
C47 C46 C45 124.2(4) . . ?
C46 C47 C32 125.6(4) . 2_656 ?
C46 C47 C48 117.1(4) . . ?
C32 C47 C48 117.3(4) 2_656 . ?
C53 C48 C49 119.8(4) . . ?
C53 C48 C47 121.8(4) . . ?
C49 C48 C47 118.3(4) . . ?
C50 C49 C48 119.0(4) . . ?
C50 C49 C54 119.9(4) . . ?
C48 C49 C54 121.1(4) . . ?
C49 C50 C51 121.9(4) . . ?
C52 C51 C50 118.5(4) . . ?
C52 C51 C55 121.3(4) . . ?
C50 C51 C55 120.2(4) . . ?
C51 C52 C53 121.0(4) . . ?
C52 C53 C48 119.7(4) . . ?
C52 C53 C56 120.5(4) . . ?
C48 C53 C56 119.8(4) . . ?
N5 C57 C58 122.8(4) . . ?
C59 C58 C57 118.1(4) . . ?
C58 C59 C58 119.9(5) 2_656 . ?
C58 C59 N6 120.0(2) 2_656 . ?
C58 C59 N6 120.0(2) . . ?
O3 C60 N6 120.7(4) . . ?
O3 C60 C61 123.3(4) . . ?
N6 C60 C61 116.0(4) . . ?
C62 C61 C63 120.5(4) . . ?
C62 C61 C60 118.4(4) . . ?
C63 C61 C60 121.0(4) . . ?
C61 C62 C66 120.1(4) . 2_656 ?
C64 C63 C61 119.8(2) . . ?
C64 C63 C61 119.8(2) . 2_656 ?
C61 C63 C61 120.3(5) . 2_656 ?
C63 C64 C65 119.4(2) . . ?
C63 C64 C65 119.4(2) . 2_656 ?
C65 C64 C65 121.1(5) . 2_656 ?
C66 C65 C64 117.8(3) . . ?
C66 C65 C77 124.6(3) . . ?
C64 C65 C77 117.6(3) . . ?
O4 C66 C65 119.3(3) . . ?
O4 C66 C62 119.2(3) . 2_656 ?
C65 C66 C62 121.0(4) . 2_656 ?
C68 C67 O4 123.7(4) . . ?
C68 C67 C72 119.9(4) . . ?
O4 C67 C72 116.3(4) . . ?
C67 C68 C69 119.4(4) . . ?
C68 C69 C70 122.5(4) . . ?
C69 C70 C71 116.0(4) . . ?
C69 C70 C73 122.7(4) . . ?
C71 C70 C73 121.2(4) . . ?
C72 C71 C70 122.8(4) . . ?
C71 C72 C67 119.3(4) . . ?
C70 C73 C75 110.8(4) . . ?
C70 C73 C76 108.5(4) . . ?
C75 C73 C76 109.4(4) . . ?
C70 C73 C74 112.1(4) . . ?
C75 C73 C74 107.9(4) . . ?
C76 C73 C74 108.1(4) . . ?
C78 C77 C82 117.5(3) . . ?
C78 C77 C65 125.3(4) . . ?
C82 C77 C65 117.2(4) . . ?
O5 C78 C77 120.0(3) . . ?
O5 C78 C79 119.0(4) . . ?
C77 C78 C79 120.9(4) . . ?
C80 C79 C78 120.9(4) . . ?
C79 C80 C81 120.2(4) . . ?
C79 C80 C93 119.6(4) . . ?
C81 C80 C93 120.2(4) . . ?
C80 C81 C80 120.9(5) . 2_656 ?
C80 C81 C82 119.5(2) . . ?
C80 C81 C82 119.5(2) 2_656 . ?
C81 C82 C77 119.3(2) . . ?
C81 C82 C77 119.3(2) . 2_656 ?
C77 C82 C77 121.5(5) . 2_656 ?
C84 C83 C88 121.2(4) . . ?
C84 C83 O5 117.7(4) . . ?
C88 C83 O5 121.0(4) . . ?
C83 C84 C85 119.4(4) . . ?
C86 C85 C84 121.6(4) . . ?
C85 C86 C87 117.9(4) . . ?
C85 C86 C89 122.5(4) . . ?
C87 C86 C89 119.6(4) . . ?
C88 C87 C86 121.3(4) . . ?
C87 C88 C83 118.5(4) . . ?
C91 C89 C92 108.2(4) . . ?
C91 C89 C86 112.2(4) . . ?
C92 C89 C86 108.7(4) . . ?
C91 C89 C90 109.6(4) . . ?
C92 C89 C90 109.2(4) . . ?
C86 C89 C90 108.8(4) . . ?
O6 C93 N8 120.6(4) . . ?
O6 C93 C80 123.3(4) . . ?
N8 C93 C80 116.1(4) . . ?
C93 N8 C93 126.1(5) . 2_656 ?
C93 N8 C94 116.9(2) . . ?
C93 N8 C94 116.9(2) 2_656 . ?
C95 C94 C95 120.5(5) . 2_656 ?
C95 C94 N8 119.8(2) . . ?
C95 C94 N8 119.7(2) 2_656 . ?
C97 C95 C94 117.4(4) 1_545 . ?
N7 C97 C95 123.4(4) . 1_565 ?
C2S C1S C6S 115.9(7) . . ?
C2S C1S C7S 123.7(10) . . ?
C6S C1S C7S 120.3(10) . . ?
C3S C2S C1S 122.4(7) . . ?
C4S C3S C2S 121.3(7) . . ?
C5S C4S C3S 118.6(8) . . ?
C5S C4S C8S 120.6(11) . . ?
C3S C4S C8S 120.8(12) . . ?
C4S C5S C6S 121.2(8) . . ?
C5S C6S C1S 120.5(8) . . ?
C6T C1T C2T 117.7(5) . . ?
C6T C1T C7T 121.3(6) . . ?
C2T C1T C7T 120.9(5) . . ?
C3T C2T C1T 120.8(5) . . ?
C2T C3T C4T 122.0(5) . . ?
C3T C4T C5T 116.8(5) . . ?
C3T C4T C8T 122.0(5) . . ?
C5T C4T C8T 121.2(5) . . ?
C6T C5T C4T 121.6(5) . . ?
C5T C6T C1T 121.1(5) . . ?
C2U C1U C6U 117.0(6) . . ?
C2U C1U C7U 121.7(6) . . ?
C6U C1U C7U 121.3(6) . . ?
C3U C2U C1U 122.0(5) . . ?
C4U C3U C2U 121.0(5) . . ?
C3U C4U C5U 118.2(5) . . ?
C3U C4U C8U 120.8(5) . . ?
C5U C4U C8U 121.0(5) . . ?
C4U C5U C6U 120.5(5) . . ?
C1U C6U C5U 121.2(5) . . ?
C6V C1V C2V 117.1(6) . . ?
C6V C1V C7V 121.6(6) . . ?
C2V C1V C7V 121.3(6) . . ?
C3V C2V C1V 121.2(6) . . ?
C2V C3V C4V 121.1(5) . . ?
C5V C4V C3V 117.3(6) . . ?
C5V C4V C8V 121.0(6) . . ?
C3V C4V C8V 121.7(6) . . ?
C6V C5V C4V 121.8(6) . . ?
C5V C6V C1V 121.4(5) . . ?
C2W C1W C6W 117.1(6) . . ?
C2W C1W C7W 121.6(6) . . ?
C6W C1W C7W 121.3(7) . . ?
C3W C2W C1W 121.1(5) . . ?
C4W C3W C2W 121.6(6) . . ?
C3W C4W C5W 118.1(6) . . ?
C3W C4W C8W 121.8(7) . . ?
C5W C4W C8W 120.1(6) . . ?
C4W C5W C6W 121.1(5) . . ?
C5W C6W C1W 121.0(6) . . ?
C2X C1X C6X 116.8(6) . . ?
C2X C1X C7X 121.4(6) . . ?
C6X C1X C7X 121.8(6) . . ?
C1X C2X C3X 122.2(6) . . ?
C4X C3X C2X 120.6(6) . . ?
C3X C4X C5X 117.5(6) . . ?
C3X C4X C8X 120.7(7) . . ?
C5X C4X C8X 121.8(7) . . ?
C6X C5X C4X 121.6(6) . . ?
C5X C6X C1X 121.2(6) . . ?
C2Y C1Y C6Y 116.4(9) . . ?
C2Y C1Y C8Y 121.2(10) . . ?
C6Y C1Y C8Y 122.4(8) . . ?
C3Y C2Y C1Y 121.8(8) . . ?
C2Y C3Y C4Y 122.4(7) . . ?
C3Y C4Y C5Y 115.8(8) . . ?
C3Y C4Y C7Y 121.9(7) . . ?
C5Y C4Y C7Y 122.1(8) . . ?
C6Y C5Y C4Y 123.2(9) . . ?
C5Y C6Y C1Y 120.3(7) . . ?
C6Z C1Z C2Z 117.5(5) . . ?
C6Z C1Z C7Z 121.3(6) . . ?
C2Z C1Z C7Z 121.2(6) . . ?
C3Z C2Z C1Z 121.2(5) . . ?
C2Z C3Z C4Z 121.1(5) . . ?
C3Z C4Z C5Z 117.7(5) . . ?
C3Z C4Z C8Z 119.9(5) . . ?
C5Z C4Z C8Z 122.2(5) . . ?
C6Z C5Z C4Z 120.8(5) . . ?
C5Z C6Z C1Z 121.6(5) . . ?
C4 N1 C1 107.0(3) . . ?
C4 N1 Zn1 125.0(3) . . ?
C1 N1 Zn1 127.4(3) . . ?
C15 N2 C18 106.9(3) . . ?
C15 N2 Zn1 125.5(3) . . ?
C18 N2 Zn1 127.3(3) . . ?
C43 N3 C46 106.7(4) . . ?
C43 N3 Zn2 128.8(3) . . ?
C46 N3 Zn2 124.1(3) . . ?
C35 N4 C32 107.1(3) . . ?
C35 N4 Zn2 128.2(3) . . ?
C32 N4 Zn2 123.3(3) . . ?
C57 N5 C57 118.1(4) 2_656 . ?
C57 N5 Zn1 120.9(2) 2_656 . ?
C57 N5 Zn1 120.9(2) . . ?
C60 N6 C60 125.6(4) . 2_656 ?
C60 N6 C59 117.2(2) . . ?
C60 N6 C59 117.2(2) 2_656 . ?
C97 N7 C97 118.1(5) . 2_656 ?
C97 N7 Zn2 121.0(2) . . ?
C97 N7 Zn2 121.0(2) 2_656 . ?
C24 O1 C26 117.9(3) . . ?
C41 O2 C31 116.8(4) . . ?
C66 O4 C67 118.8(3) . . ?
C78 O5 C83 117.2(3) . . ?
N1 Zn1 N1 161.63(17) 2_656 . ?
N1 Zn1 N2 88.77(13) 2_656 . ?
N1 Zn1 N2 88.51(13) . . ?
N1 Zn1 N2 88.51(13) 2_656 2_656 ?
N1 Zn1 N2 88.77(13) . 2_656 ?
N2 Zn1 N2 162.91(17) . 2_656 ?
N1 Zn1 N5 99.18(9) 2_656 . ?
N1 Zn1 N5 99.18(9) . . ?
N2 Zn1 N5 98.55(9) . . ?
N2 Zn1 N5 98.55(9) 2_656 . ?
N3 Zn2 N3 165.48(18) . 2_656 ?
N3 Zn2 N4 90.22(14) . 2_656 ?
N3 Zn2 N4 87.75(14) 2_656 2_656 ?
N3 Zn2 N4 87.75(14) . . ?
N3 Zn2 N4 90.22(14) 2_656 . ?
N4 Zn2 N4 163.89(17) 2_656 . ?
N3 Zn2 N7 97.26(9) . . ?
N3 Zn2 N7 97.26(9) 2_656 . ?
N4 Zn2 N7 98.05(9) 2_656 . ?
N4 Zn2 N7 98.06(9) . . ?
C2D C1D C6D 123.2 . . ?
C2D C1D C9D 121.0 . . ?
C6D C1D C9D 108.6 . . ?
C3D C2D C1D 116.7 . . ?
C3D C2D C12D 116.6 . . ?
C1D C2D C12D 115.4 . . ?
C15D C3D C2D 121.0 . . ?
C15D C3D C4D 112.3 . . ?
C2D C3D C4D 118.5 . . ?
C17D C4D C5D 123.9 . . ?
C17D C4D C3D 107.1 . . ?
C5D C4D C3D 123.9 . . ?
C4D C5D C6D 116.7 . . ?
C4D C5D C20D 113.1 . . ?
C6D C5D C20D 118.9 . . ?
C5D C6D C1D 120.1 . . ?
C5D C6D C7D 120.7 . . ?
C1D C6D C7D 107.8 . . ?
C22D C7D C8D 117.3 . . ?
C22D C7D C6D 122.7 . . ?
C8D C7D C6D 109.4 . . ?
C25D C8D C7D 125.5 . . ?
C25D C8D C9D 115.5 . . ?
C7D C8D C9D 108.1 . . ?
C10D C9D C8D 122.4 . . ?
C10D C9D C1D 119.3 . . ?
C8D C9D C1D 106.1 . . ?
C9D C10D C11D 124.7 . . ?
C9D C10D C27D 119.4 . . ?
C11D C10D C27D 106.1 . . ?
C29D C11D C12D 122.7 . . ?
C29D C11D C10D 112.1 . . ?
C12D C11D C10D 116.2 . . ?
C11D C12D C13D 110.4 . . ?
C11D C12D C2D 122.6 . . ?
C13D C12D C2D 121.0 . . ?
C31D C13D C14D 112.0 . . ?
C31D C13D C12D 124.6 . . ?
C14D C13D C12D 113.8 . . ?
C15D C14D C13D 122.2 . . ?
C15D C14D C33D 122.2 . . ?
C13D C14D C33D 103.4 . . ?
C3D C15D C14D 124.6 . . ?
C3D C15D C16D 107.7 . . ?
C14D C15D C16D 115.2 . . ?
C35D C16D C15D 123.2 . . ?
C35D C16D C17D 122.0 . . ?
C15D C16D C17D 103.4 . . ?
C18D C17D C4D 121.0 . . ?
C18D C17D C16D 114.6 . . ?
C4D C17D C16D 109.4 . . ?
C17D C18D C37D 124.3 . . ?
C17D C18D C19D 119.1 . . ?
C37D C18D C19D 108.2 . . ?
C20D C19D C39D 122.8 . . ?
C20D C19D C18D 120.9 . . ?
C39D C19D C18D 105.2 . . ?
C19D C20D C21D 119.6 . . ?
C19D C20D C5D 120.6 . . ?
C21D C20D C5D 115.4 . . ?
C20D C21D C41D 118.0 . . ?
C20D C21D C22D 123.1 . . ?
C41D C21D C22D 106.4 . . ?
C7D C22D C23D 121.5 . . ?
C7D C22D C21D 118.9 . . ?
C23D C22D C21D 106.2 . . ?
C24D C23D C42D 120.3 . . ?
C24D C23D C22D 120.8 . . ?
C42D C23D C22D 107.9 . . ?
C45D C24D C23D 115.8 . . ?
C45D C24D C25D 111.8 . . ?
C23D C24D C25D 117.2 . . ?
C8D C25D C24D 117.5 . . ?
C8D C25D C26D 124.9 . . ?
C24D C25D C26D 104.4 . . ?
C27D C26D C46D 118.2 . . ?
C27D C26D C25D 116.6 . . ?
C46D C26D C25D 112.6 . . ?
C26D C27D C28D 119.0 . . ?
C26D C27D C10D 120.8 . . ?
C28D C27D C10D 104.3 . . ?
C48D C28D C29D 117.5 . . ?
C48D C28D C27D 120.9 . . ?
C29D C28D C27D 111.3 . . ?
C11D C29D C30D 121.0 . . ?
C11D C29D C28D 106.0 . . ?
C30D C29D C28D 123.0 . . ?
C31D C30D C29D 117.6 . . ?
C31D C30D C50D 120.5 . . ?
C29D C30D C50D 116.2 . . ?
C30D C31D C13D 121.0 . . ?
C30D C31D C32D 120.2 . . ?
C13D C31D C32D 106.7 . . ?
C52D C32D C33D 118.5 . . ?
C52D C32D C31D 119.2 . . ?
C33D C32D C31D 112.0 . . ?
C34D C33D C32D 122.3 . . ?
C34D C33D C14D 117.5 . . ?
C32D C33D C14D 105.9 . . ?
C33D C34D C54D 121.4 . . ?
C33D C34D C35D 122.1 . . ?
C54D C34D C35D 105.8 . . ?
C16D C35D C36D 121.3 . . ?
C16D C35D C34D 119.7 . . ?
C36D C35D C34D 107.0 . . ?
C55D C36D C37D 120.6 . . ?
C55D C36D C35D 110.5 . . ?
C37D C36D C35D 119.7 . . ?
C36D C37D C38D 117.6 . . ?
C36D C37D C18D 117.9 . . ?
C38D C37D C18D 107.9 . . ?
C57D C38D C37D 123.6 . . ?
C57D C38D C39D 118.5 . . ?
C37D C38D C39D 108.5 . . ?
C19D C39D C40D 119.0 . . ?
C19D C39D C38D 110.0 . . ?
C40D C39D C38D 122.1 . . ?
C41D C40D C39D 116.0 . . ?
C41D C40D C69D 120.5 . . ?
C39D C40D C69D 116.3 . . ?
C40D C41D C21D 121.9 . . ?
C40D C41D C42D 118.5 . . ?
C21D C41D C42D 110.4 . . ?
C43D C42D C41D 119.4 . . ?
C43D C42D C23D 122.3 . . ?
C41D C42D C23D 109.1 . . ?
C42D C43D C70D 123.1 . . ?
C42D C43D C44D 119.9 . . ?
C70D C43D C44D 107.7 . . ?
C62D C44D C45D 123.2 . . ?
C62D C44D C43D 110.0 . . ?
C45D C44D C43D 113.8 . . ?
C24D C45D C44D 127.8 . . ?
C24D C45D C46D 107.8 . . ?
C44D C45D C46D 113.4 . . ?
C47D C46D C26D 130.7 . . ?
C47D C46D C45D 114.3 . . ?
C26D C46D C45D 103.2 . . ?
C46D C47D C63D 129.1 . . ?
C46D C47D C48D 111.0 . . ?
C63D C47D C48D 105.9 . . ?
C28D C48D C49D 124.5 . . ?
C28D C48D C47D 120.1 . . ?
C49D C48D C47D 105.3 . . ?
C48D C49D C50D 118.7 . . ?
C48D C49D C64D 109.1 . . ?
C50D C49D C64D 123.0 . . ?
C49D C50D C30D 119.5 . . ?
C49D C50D C51D 110.9 . . ?
C30D C50D C51D 118.1 . . ?
C52D C51D C66D 109.7 . . ?
C52D C51D C50D 116.6 . . ?
C66D C51D C50D 125.7 . . ?
C51D C52D C32D 124.8 . . ?
C51D C52D C53D 109.8 . . ?
C32D C52D C53D 116.4 . . ?
C54D C53D C67D 119.6 . . ?
C54D C53D C52D 123.2 . . ?
C67D C53D C52D 104.7 . . ?
C53D C54D C34D 117.9 . . ?
C53D C54D C55D 121.9 . . ?
C34D C54D C55D 110.8 . . ?
C56D C55D C36D 121.0 . . ?
C56D C55D C54D 116.0 . . ?
C36D C55D C54D 105.8 . . ?
C55D C56D C68D 123.1 . . ?
C55D C56D C57D 120.9 . . ?
C68D C56D C57D 105.9 . . ?
C38D C57D C58D 122.7 . . ?
C38D C57D C56D 115.8 . . ?
C58D C57D C56D 109.6 . . ?
C57D C58D C69D 122.0 . . ?
C57D C58D C59D 107.7 . . ?
C69D C58D C59D 121.1 . . ?
C60D C59D C68D 121.8 . . ?
C60D C59D C58D 118.2 . . ?
C68D C59D C58D 108.1 . . ?
C61D C60D C59D 120.2 . . ?
C61D C60D C65D 118.9 . . ?
C59D C60D C65D 115.9 . . ?
C60D C61D C62D 122.9 . . ?
C60D C61D C70D 119.8 . . ?
C62D C61D C70D 106.0 . . ?
C63D C62D C44D 121.2 . . ?
C63D C62D C61D 119.0 . . ?
C44D C62D C61D 107.3 . . ?
C62D C63D C47D 118.4 . . ?
C62D C63D C64D 118.6 . . ?
C47D C63D C64D 113.5 . . ?
C63D C64D C65D 127.9 . . ?
C63D C64D C49D 106.0 . . ?
C65D C64D C49D 118.0 . . ?
C66D C65D C64D 120.4 . . ?
C66D C65D C60D 119.1 . . ?
C64D C65D C60D 112.5 . . ?
C51D C66D C65D 120.8 . . ?
C51D C66D C67D 107.8 . . ?
C65D C66D C67D 121.1 . . ?
C68D C67D C53D 119.8 . . ?
C68D C67D C66D 119.9 . . ?
C53D C67D C66D 108.0 . . ?
C67D C68D C56D 119.4 . . ?
C67D C68D C59D 122.1 . . ?
C56D C68D C59D 108.6 . . ?
C70D C69D C58D 118.6 . . ?
C70D C69D C40D 116.1 . . ?
C58D C69D C40D 118.3 . . ?
C69D C70D C43D 122.2 . . ?
C69D C70D C61D 119.6 . . ?
C43D C70D C61D 108.8 . . ?
C2D' C1D' C6D' 122.9(6) . . ?
C2D' C1D' C9D' 119.5(6) . . ?
C6D' C1D' C9D' 109.3(4) . . ?
C3D' C2D' C1D' 115.2(6) . . ?
C3D' C2D' C12' 117.1(6) . . ?
C1D' C2D' C12' 116.2(6) . . ?
C15' C3D' C2D' 119.9(6) . . ?
C15' C3D' C4D' 110.9(5) . . ?
C2D' C3D' C4D' 120.2(6) . . ?
C17' C4D' C5D' 121.8(6) . . ?
C17' C4D' C3D' 108.5(5) . . ?
C5D' C4D' C3D' 123.9(6) . . ?
C4D' C5D' C6D' 115.3(6) . . ?
C4D' C5D' C20' 112.0(6) . . ?
C6D' C5D' C20' 121.4(6) . . ?
C5D' C6D' C1D' 121.7(6) . . ?
C5D' C6D' C7D' 118.8(6) . . ?
C1D' C6D' C7D' 107.4(5) . . ?
C22' C7D' C8D' 118.7(6) . . ?
C22' C7D' C6D' 121.7(6) . . ?
C8D' C7D' C6D' 109.1(5) . . ?
C25' C8D' C7D' 124.3(6) . . ?
C25' C8D' C9D' 114.9(6) . . ?
C7D' C8D' C9D' 109.2(5) . . ?
C10' C9D' C8D' 122.6(6) . . ?
C10' C9D' C1D' 120.3(6) . . ?
C8D' C9D' C1D' 104.8(4) . . ?
C9D' C10' C11' 125.1(7) . . ?
C9D' C10' C27' 119.4(6) . . ?
C11' C10' C27' 105.2(4) . . ?
C29' C11' C12' 122.4(7) . . ?
C29' C11' C10' 112.5(5) . . ?
C12' C11' C10' 114.9(6) . . ?
C11' C12' C13' 109.4(5) . . ?
C11' C12' C2D' 123.6(6) . . ?
C13' C12' C2D' 121.6(6) . . ?
C31' C13' C14' 110.7(5) . . ?
C31' C13' C12' 125.4(7) . . ?
C14' C13' C12' 112.1(5) . . ?
C15' C14' C13' 123.7(6) . . ?
C15' C14' C33' 121.1(6) . . ?
C13' C14' C33' 104.1(4) . . ?
C3D' C15' C14' 124.9(7) . . ?
C3D' C15' C16' 108.1(5) . . ?
C14' C15' C16' 114.4(6) . . ?
C35' C16' C17' 121.1(6) . . ?
C35' C16' C15' 125.3(6) . . ?
C17' C16' C15' 103.7(4) . . ?
C18' C17' C4D' 124.3(7) . . ?
C18' C17' C16' 113.8(6) . . ?
C4D' C17' C16' 108.7(5) . . ?
C17' C18' C37' 125.7(6) . . ?
C17' C18' C19' 118.7(6) . . ?
C37' C18' C19' 108.2(4) . . ?
C20' C19' C39' 125.9(7) . . ?
C20' C19' C18' 117.6(6) . . ?
C39' C19' C18' 104.4(5) . . ?
C19' C20' C21' 117.1(6) . . ?
C19' C20' C5D' 124.5(6) . . ?
C21' C20' C5D' 114.4(5) . . ?
C20' C21' C41' 117.4(7) . . ?
C20' C21' C22' 122.1(6) . . ?
C41' C21' C22' 107.7(5) . . ?
C7D' C22' C23' 121.1(6) . . ?
C7D' C22' C21' 121.3(6) . . ?
C23' C22' C21' 105.3(4) . . ?
C24' C23' C42' 120.8(6) . . ?
C24' C23' C22' 119.8(6) . . ?
C42' C23' C22' 108.1(5) . . ?
C45' C24' C23' 114.3(6) . . ?
C45' C24' C25' 112.4(5) . . ?
C23' C24' C25' 118.8(6) . . ?
C8D' C25' C24' 117.1(6) . . ?
C8D' C25' C26' 125.4(7) . . ?
C24' C25' C26' 104.2(4) . . ?
C27' C26' C46' 118.5(6) . . ?
C27' C26' C25' 117.0(6) . . ?
C46' C26' C25' 112.2(5) . . ?
C26' C27' C28' 118.0(6) . . ?
C26' C27' C10' 120.3(6) . . ?
C28' C27' C10' 105.4(5) . . ?
C48' C28' C29' 117.0(6) . . ?
C48' C28' C27' 121.2(6) . . ?
C29' C28' C27' 110.7(5) . . ?
C30' C29' C11' 121.9(7) . . ?
C30' C29' C28' 121.0(6) . . ?
C11' C29' C28' 105.9(5) . . ?
C31' C30' C29' 116.7(6) . . ?
C31' C30' C50' 118.3(6) . . ?
C29' C30' C50' 118.5(6) . . ?
C30' C31' C13' 121.1(7) . . ?
C30' C31' C32' 119.6(6) . . ?
C13' C31' C32' 107.6(5) . . ?
C52' C32' C33' 116.9(6) . . ?
C52' C32' C31' 121.8(6) . . ?
C33' C32' C31' 111.8(5) . . ?
C34' C33' C32' 122.6(6) . . ?
C34' C33' C14' 119.7(6) . . ?
C32' C33' C14' 105.7(5) . . ?
C33' C34' C54' 123.1(6) . . ?
C33' C34' C35' 121.1(6) . . ?
C54' C34' C35' 106.3(5) . . ?
C16' C35' C36' 123.3(6) . . ?
C16' C35' C34' 118.3(6) . . ?
C36' C35' C34' 106.5(5) . . ?
C55' C36' C37' 120.5(6) . . ?
C55' C36' C35' 111.0(5) . . ?
C37' C36' C35' 118.4(6) . . ?
C36' C37' C38' 118.3(6) . . ?
C36' C37' C18' 117.6(6) . . ?
C38' C37' C18' 108.7(5) . . ?
C57' C38' C37' 122.8(6) . . ?
C57' C38' C39' 120.9(6) . . ?
C37' C38' C39' 107.0(4) . . ?
C19' C39' C40' 118.1(6) . . ?
C19' C39' C38' 111.3(5) . . ?
C40' C39' C38' 120.1(6) . . ?
C41' C40' C39' 113.8(5) . . ?
C41' C40' C69' 121.1(6) . . ?
C39' C40' C69' 115.9(6) . . ?
C40' C41' C21' 125.0(6) . . ?
C40' C41' C42' 118.9(6) . . ?
C21' C41' C42' 109.1(5) . . ?
C43' C42' C41' 118.0(6) . . ?
C43' C42' C23' 123.4(6) . . ?
C41' C42' C23' 109.7(5) . . ?
C42' C43' C70' 124.5(7) . . ?
C42' C43' C44' 118.3(6) . . ?
C70' C43' C44' 108.6(5) . . ?
C62' C44' C45' 124.7(6) . . ?
C62' C44' C43' 109.2(5) . . ?
C45' C44' C43' 114.5(6) . . ?
C24' C45' C44' 128.7(7) . . ?
C24' C45' C46' 107.3(5) . . ?
C44' C45' C46' 114.0(6) . . ?
C47' C46' C26' 131.6(7) . . ?
C47' C46' C45' 112.3(6) . . ?
C26' C46' C45' 103.7(4) . . ?
C46' C47' C63' 130.6(7) . . ?
C46' C47' C48' 110.1(6) . . ?
C63' C47' C48' 106.5(5) . . ?
C28' C48' C49' 126.3(7) . . ?
C28' C48' C47' 120.5(6) . . ?
C49' C48' C47' 103.4(4) . . ?
C48' C49' C50' 117.7(6) . . ?
C48' C49' C64' 111.4(5) . . ?
C50' C49' C64' 122.3(6) . . ?
C49' C50' C30' 118.9(6) . . ?
C49' C50' C51' 109.4(5) . . ?
C30' C50' C51' 121.3(6) . . ?
C52' C51' C66' 109.2(5) . . ?
C52' C51' C50' 115.2(6) . . ?
C66' C51' C50' 127.8(6) . . ?
C51' C52' C32' 123.4(7) . . ?
C51' C52' C53' 109.4(5) . . ?
C32' C52' C53' 117.4(6) . . ?
C54' C53' C67' 118.7(6) . . ?
C54' C53' C52' 124.1(6) . . ?
C67' C53' C52' 106.0(5) . . ?
C53' C54' C34' 115.6(6) . . ?
C53' C54' C55' 122.7(6) . . ?
C34' C54' C55' 110.6(5) . . ?
C56' C55' C36' 121.5(7) . . ?
C56' C55' C54' 116.6(6) . . ?
C36' C55' C54' 105.4(5) . . ?
C55' C56' C68' 121.5(6) . . ?
C55' C56' C57' 120.3(6) . . ?
C68' C56' C57' 106.3(5) . . ?
C38' C57' C58' 122.5(6) . . ?
C38' C57' C56' 116.3(6) . . ?
C58' C57' C56' 109.1(5) . . ?
C57' C58' C69' 119.6(6) . . ?
C57' C58' C59' 108.1(5) . . ?
C69' C58' C59' 121.0(6) . . ?
C60' C59' C68' 119.8(6) . . ?
C60' C59' C58' 118.5(6) . . ?
C68' C59' C58' 107.8(5) . . ?
C61' C60' C59' 119.6(6) . . ?
C61' C60' C65' 115.7(6) . . ?
C59' C60' C65' 117.9(5) . . ?
C60' C61' C62' 124.7(6) . . ?
C60' C61' C70' 120.7(6) . . ?
C62' C61' C70' 106.1(4) . . ?
C63' C62' C44' 118.7(7) . . ?
C63' C62' C61' 119.9(6) . . ?
C44' C62' C61' 107.9(5) . . ?
C62' C63' C47' 119.5(6) . . ?
C62' C63' C64' 116.5(6) . . ?
C47' C63' C64' 114.5(5) . . ?
C63' C64' C65' 128.7(6) . . ?
C63' C64' C49' 104.0(4) . . ?
C65' C64' C49' 121.1(6) . . ?
C66' C65' C64' 117.7(6) . . ?
C66' C65' C60' 118.9(6) . . ?
C64' C65' C60' 113.9(6) . . ?
C51' C66' C65' 120.9(6) . . ?
C51' C66' C67' 109.0(5) . . ?
C65' C66' C67' 119.3(6) . . ?
C68' C67' C53' 119.7(6) . . ?
C68' C67' C66' 122.4(6) . . ?
C53' C67' C66' 106.5(5) . . ?
C67' C68' C56' 120.6(6) . . ?
C67' C68' C59' 121.5(6) . . ?
C56' C68' C59' 108.4(4) . . ?
C70' C69' C58' 118.3(5) . . ?
C70' C69' C40' 114.9(6) . . ?
C58' C69' C40' 121.0(6) . . ?
C69' C70' C43' 122.1(6) . . ?
C69' C70' C61' 119.8(6) . . ?
C43' C70' C61' 108.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.4(4) . . . . ?
C19 C1 C2 C3 -175.2(4) 2_656 . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 N1 0.7(4) . . . . ?
C2 C3 C4 C5 -176.6(4) . . . . ?
N1 C4 C5 C15 -9.3(6) . . . . ?
C3 C4 C5 C15 167.6(4) . . . . ?
N1 C4 C5 C6 170.2(3) . . . . ?
C3 C4 C5 C6 -12.9(5) . . . . ?
C4 C5 C6 C7 -87.1(5) . . . . ?
C15 C5 C6 C7 92.4(5) . . . . ?
C4 C5 C6 C11 91.5(5) . . . . ?
C15 C5 C6 C11 -89.0(5) . . . . ?
C11 C6 C7 C8 -1.1(6) . . . . ?
C5 C6 C7 C8 177.5(4) . . . . ?
C11 C6 C7 C12 179.4(4) . . . . ?
C5 C6 C7 C12 -2.0(6) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C12 C7 C8 C9 179.0(5) . . . . ?
C7 C8 C9 C10 1.4(8) . . . . ?
C7 C8 C9 C13 -179.8(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C13 C9 C10 C11 -179.4(5) . . . . ?
C9 C10 C11 C6 -0.9(7) . . . . ?
C9 C10 C11 C14 -179.4(5) . . . . ?
C7 C6 C11 C10 1.8(6) . . . . ?
C5 C6 C11 C10 -176.7(4) . . . . ?
C7 C6 C11 C14 -179.7(4) . . . . ?
C5 C6 C11 C14 1.7(6) . . . . ?
C4 C5 C15 N2 11.0(6) . . . . ?
C6 C5 C15 N2 -168.4(3) . . . . ?
C4 C5 C15 C16 -166.2(4) . . . . ?
C6 C5 C15 C16 14.4(6) . . . . ?
N2 C15 C16 C17 -0.5(4) . . . . ?
C5 C15 C16 C17 177.0(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 N2 -2.2(4) . . . . ?
C16 C17 C18 C19 177.6(4) . . . . ?
N2 C18 C19 C1 -0.1(6) . . . 2_656 ?
C17 C18 C19 C1 -179.9(4) . . . 2_656 ?
N2 C18 C19 C20 177.0(3) . . . . ?
C17 C18 C19 C20 -2.8(5) . . . . ?
C18 C19 C20 C21 -64.7(5) . . . . ?
C1 C19 C20 C21 112.6(4) 2_656 . . . ?
C18 C19 C20 C25 115.3(4) . . . . ?
C1 C19 C20 C25 -67.4(5) 2_656 . . . ?
C25 C20 C21 C22 0.8(7) . . . . ?
C19 C20 C21 C22 -179.2(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 O1 -179.5(4) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
O1 C24 C25 C20 179.9(4) . . . . ?
C23 C24 C25 C20 -1.0(7) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C19 C20 C25 C24 179.9(4) . . . . ?
O1 C26 C27 C28 179.4(4) . . . . ?
C26 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C30 -169.7(4) . . . . ?
C28 C29 C30 C31 -66.8(6) . . . . ?
C29 C30 C31 O2 -68.7(5) . . . . ?
N4 C32 C33 C34 -1.0(5) . . . . ?
C47 C32 C33 C34 176.6(4) 2_656 . . . ?
C32 C33 C34 C35 1.7(5) . . . . ?
C33 C34 C35 N4 -1.9(5) . . . . ?
C33 C34 C35 C36 173.9(4) . . . . ?
N4 C35 C36 C43 3.9(6) . . . . ?
C34 C35 C36 C43 -171.1(4) . . . . ?
N4 C35 C36 C37 -176.3(3) . . . . ?
C34 C35 C36 C37 8.6(6) . . . . ?
C43 C36 C37 C42 -119.9(4) . . . . ?
C35 C36 C37 C42 60.4(5) . . . . ?
C43 C36 C37 C38 57.6(5) . . . . ?
C35 C36 C37 C38 -122.2(5) . . . . ?
C42 C37 C38 C39 2.1(7) . . . . ?
C36 C37 C38 C39 -175.3(4) . . . . ?
C37 C38 C39 C40 -1.7(7) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C39 C40 C41 O2 -178.1(4) . . . . ?
C39 C40 C41 C42 2.0(7) . . . . ?
O2 C41 C42 C37 178.6(4) . . . . ?
C40 C41 C42 C37 -1.5(7) . . . . ?
C38 C37 C42 C41 -0.5(6) . . . . ?
C36 C37 C42 C41 177.0(4) . . . . ?
C35 C36 C43 N3 -1.2(6) . . . . ?
C37 C36 C43 N3 179.1(3) . . . . ?
C35 C36 C43 C44 176.5(4) . . . . ?
C37 C36 C43 C44 -3.2(6) . . . . ?
N3 C43 C44 C45 3.2(5) . . . . ?
C36 C43 C44 C45 -174.8(4) . . . . ?
C43 C44 C45 C46 -2.4(5) . . . . ?
C44 C45 C46 N3 0.9(5) . . . . ?
C44 C45 C46 C47 -176.5(4) . . . . ?
N3 C46 C47 C32 -9.7(6) . . . 2_656 ?
C45 C46 C47 C32 167.3(4) . . . 2_656 ?
N3 C46 C47 C48 167.7(4) . . . . ?
C45 C46 C47 C48 -15.3(6) . . . . ?
C46 C47 C48 C53 87.8(5) . . . . ?
C32 C47 C48 C53 -94.6(5) 2_656 . . . ?
C46 C47 C48 C49 -90.0(5) . . . . ?
C32 C47 C48 C49 87.6(5) 2_656 . . . ?
C53 C48 C49 C50 1.1(6) . . . . ?
C47 C48 C49 C50 178.9(4) . . . . ?
C53 C48 C49 C54 -178.5(4) . . . . ?
C47 C48 C49 C54 -0.7(6) . . . . ?
C48 C49 C50 C51 0.5(7) . . . . ?
C54 C49 C50 C51 -179.9(4) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C49 C50 C51 C55 179.1(4) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C55 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C48 2.1(7) . . . . ?
C51 C52 C53 C56 -177.1(5) . . . . ?
C49 C48 C53 C52 -2.4(6) . . . . ?
C47 C48 C53 C52 179.9(4) . . . . ?
C49 C48 C53 C56 176.9(4) . . . . ?
C47 C48 C53 C56 -0.9(6) . . . . ?
N5 C57 C58 C59 1.9(6) . . . . ?
C57 C58 C59 C58 -0.9(3) . . . 2_656 ?
C57 C58 C59 N6 179.1(3) . . . . ?
O3 C60 C61 C62 1.8(7) . . . . ?
N6 C60 C61 C62 -178.7(4) . . . . ?
O3 C60 C61 C63 179.4(4) . . . . ?
N6 C60 C61 C63 -1.0(5) . . . . ?
C63 C61 C62 C66 6.1(6) . . . 2_656 ?
C60 C61 C62 C66 -176.3(4) . . . 2_656 ?
C62 C61 C63 C64 -1.9(5) . . . . ?
C60 C61 C63 C64 -179.5(3) . . . . ?
C62 C61 C63 C61 178.1(5) . . . 2_656 ?
C60 C61 C63 C61 0.5(3) . . . 2_656 ?
C61 C63 C64 C65 172.0(3) . . . . ?
C61 C63 C64 C65 -8.0(3) 2_656 . . . ?
C61 C63 C64 C65 -8.0(3) . . . 2_656 ?
C61 C63 C64 C65 172.0(3) 2_656 . . 2_656 ?
C63 C64 C65 C66 13.4(4) . . . . ?
C65 C64 C65 C66 -166.6(4) 2_656 . . . ?
C63 C64 C65 C77 -167.1(3) . . . . ?
C65 C64 C65 C77 12.9(3) 2_656 . . . ?
C64 C65 C66 O4 162.8(3) . . . . ?
C77 C65 C66 O4 -16.6(6) . . . . ?
C64 C65 C66 C62 -9.4(6) . . . 2_656 ?
C77 C65 C66 C62 171.1(4) . . . 2_656 ?
O4 C67 C68 C69 -176.9(4) . . . . ?
C72 C67 C68 C69 -1.7(6) . . . . ?
C67 C68 C69 C70 1.1(6) . . . . ?
C68 C69 C70 C71 0.5(6) . . . . ?
C68 C69 C70 C73 177.8(4) . . . . ?
C69 C70 C71 C72 -1.5(6) . . . . ?
C73 C70 C71 C72 -178.8(4) . . . . ?
C70 C71 C72 C67 0.9(6) . . . . ?
C68 C67 C72 C71 0.7(6) . . . . ?
O4 C67 C72 C71 176.3(4) . . . . ?
C69 C70 C73 C75 132.7(5) . . . . ?
C71 C70 C73 C75 -50.2(6) . . . . ?
C69 C70 C73 C76 -107.2(5) . . . . ?
C71 C70 C73 C76 70.0(5) . . . . ?
C69 C70 C73 C74 12.1(6) . . . . ?
C71 C70 C73 C74 -170.7(4) . . . . ?
C66 C65 C77 C78 -28.3(6) . . . . ?
C64 C65 C77 C78 152.2(4) . . . . ?
C66 C65 C77 C82 153.7(4) . . . . ?
C64 C65 C77 C82 -25.7(5) . . . . ?
C82 C77 C78 O5 168.7(3) . . . . ?
C65 C77 C78 O5 -9.3(6) . . . . ?
C82 C77 C78 C79 -7.4(6) . . . . ?
C65 C77 C78 C79 174.7(4) . . . . ?
O5 C78 C79 C80 -179.4(4) . . . . ?
C77 C78 C79 C80 -3.3(6) . . . . ?
C78 C79 C80 C81 6.7(6) . . . . ?
C78 C79 C80 C93 -175.4(4) . . . . ?
C79 C80 C81 C80 -179.0(5) . . . 2_656 ?
C93 C80 C81 C80 3.1(3) . . . 2_656 ?
C79 C80 C81 C82 1.0(5) . . . . ?
C93 C80 C81 C82 -176.9(3) . . . . ?
C80 C81 C82 C77 -11.8(3) . . . . ?
C80 C81 C82 C77 168.2(3) 2_656 . . . ?
C80 C81 C82 C77 168.2(3) . . . 2_656 ?
C80 C81 C82 C77 -11.8(3) 2_656 . . 2_656 ?
C78 C77 C82 C81 14.7(4) . . . . ?
C65 C77 C82 C81 -167.2(2) . . . . ?
C78 C77 C82 C77 -165.3(4) . . . 2_656 ?
C65 C77 C82 C77 12.8(2) . . . 2_656 ?
C88 C83 C84 C85 2.3(6) . . . . ?
O5 C83 C84 C85 179.0(3) . . . . ?
C83 C84 C85 C86 0.7(6) . . . . ?
C84 C85 C86 C87 -2.6(6) . . . . ?
C84 C85 C86 C89 177.9(4) . . . . ?
C85 C86 C87 C88 1.6(6) . . . . ?
C89 C86 C87 C88 -178.9(4) . . . . ?
C86 C87 C88 C83 1.3(6) . . . . ?
C84 C83 C88 C87 -3.3(6) . . . . ?
O5 C83 C88 C87 -179.9(4) . . . . ?
C85 C86 C89 C91 -4.0(6) . . . . ?
C87 C86 C89 C91 176.6(4) . . . . ?
C85 C86 C89 C92 -123.6(5) . . . . ?
C87 C86 C89 C92 56.9(6) . . . . ?
C85 C86 C89 C90 117.6(5) . . . . ?
C87 C86 C89 C90 -61.9(5) . . . . ?
C79 C80 C93 O6 -3.6(7) . . . . ?
C81 C80 C93 O6 174.3(4) . . . . ?
C79 C80 C93 N8 176.1(4) . . . . ?
C81 C80 C93 N8 -6.0(5) . . . . ?
O6 C93 N8 C93 -177.4(5) . . . 2_656 ?
C80 C93 N8 C93 2.9(3) . . . 2_656 ?
O6 C93 N8 C94 2.6(5) . . . . ?
C80 C93 N8 C94 -177.1(3) . . . . ?
C93 N8 C94 C95 -105.2(3) . . . . ?
C93 N8 C94 C95 74.8(3) 2_656 . . . ?
C93 N8 C94 C95 74.8(3) . . . 2_656 ?
C93 N8 C94 C95 -105.2(3) 2_656 . . 2_656 ?
C95 C94 C95 C97 0.2(3) 2_656 . . 1_545 ?
N8 C94 C95 C97 -179.8(3) . . . 1_545 ?
C6S C1S C2S C3S -1.0(8) . . . . ?
C7S C1S C2S C3S 179.2(6) . . . . ?
C1S C2S C3S C4S -1.3(9) . . . . ?
C2S C3S C4S C5S 3.2(9) . . . . ?
C2S C3S C4S C8S -176.1(6) . . . . ?
C3S C4S C5S C6S -2.9(10) . . . . ?
C8S C4S C5S C6S 176.4(7) . . . . ?
C4S C5S C6S C1S 0.7(10) . . . . ?
C2S C1S C6S C5S 1.2(9) . . . . ?
C7S C1S C6S C5S -178.9(6) . . . . ?
C6T C1T C2T C3T -0.7(8) . . . . ?
C7T C1T C2T C3T 177.4(5) . . . . ?
C1T C2T C3T C4T 0.2(8) . . . . ?
C2T C3T C4T C5T 0.5(8) . . . . ?
C2T C3T C4T C8T -179.8(5) . . . . ?
C3T C4T C5T C6T -0.7(8) . . . . ?
C8T C4T C5T C6T 179.6(5) . . . . ?
C4T C5T C6T C1T 0.1(9) . . . . ?
C2T C1T C6T C5T 0.6(8) . . . . ?
C7T C1T C6T C5T -177.5(5) . . . . ?
C6U C1U C2U C3U 0.1(8) . . . . ?
C7U C1U C2U C3U 178.0(6) . . . . ?
C1U C2U C3U C4U 0.0(8) . . . . ?
C2U C3U C4U C5U -0.2(8) . . . . ?
C2U C3U C4U C8U 179.9(5) . . . . ?
C3U C4U C5U C6U 0.4(8) . . . . ?
C8U C4U C5U C6U -179.7(5) . . . . ?
C2U C1U C6U C5U 0.1(8) . . . . ?
C7U C1U C6U C5U -177.8(6) . . . . ?
C4U C5U C6U C1U -0.3(9) . . . . ?
C6V C1V C2V C3V -0.6(10) . . . . ?
C7V C1V C2V C3V 179.9(6) . . . . ?
C1V C2V C3V C4V -1.7(10) . . . . ?
C2V C3V C4V C5V 3.2(10) . . . . ?
C2V C3V C4V C8V -176.9(7) . . . . ?
C3V C4V C5V C6V -2.5(9) . . . . ?
C8V C4V C5V C6V 177.7(6) . . . . ?
C4V C5V C6V C1V 0.2(10) . . . . ?
C2V C1V C6V C5V 1.4(9) . . . . ?
C7V C1V C6V C5V -179.2(6) . . . . ?
C6W C1W C2W C3W -0.7(9) . . . . ?
C7W C1W C2W C3W 178.2(6) . . . . ?
C1W C2W C3W C4W 1.6(10) . . . . ?
C2W C3W C4W C5W -1.9(10) . . . . ?
C2W C3W C4W C8W 179.6(7) . . . . ?
C3W C4W C5W C6W 1.3(10) . . . . ?
C8W C4W C5W C6W 179.8(6) . . . . ?
C4W C5W C6W C1W -0.5(10) . . . . ?
C2W C1W C6W C5W 0.2(9) . . . . ?
C7W C1W C6W C5W -178.8(6) . . . . ?
C6X C1X C2X C3X -0.2(9) . . . . ?
C7X C1X C2X C3X 178.5(6) . . . . ?
C1X C2X C3X C4X -0.3(10) . . . . ?
C2X C3X C4X C5X 1.4(9) . . . . ?
C2X C3X C4X C8X -178.6(6) . . . . ?
C3X C4X C5X C6X -2.2(9) . . . . ?
C8X C4X C5X C6X 177.9(6) . . . . ?
C4X C5X C6X C1X 1.8(9) . . . . ?
C2X C1X C6X C5X -0.6(9) . . . . ?
C7X C1X C6X C5X -179.2(6) . . . . ?
C6Y C1Y C2Y C3Y -1.0(10) . . . . ?
C8Y C1Y C2Y C3Y 178.6(7) . . . . ?
C1Y C2Y C3Y C4Y 1.1(10) . . . . ?
C2Y C3Y C4Y C5Y -1.0(9) . . . . ?
C2Y C3Y C4Y C7Y -177.9(6) . . . . ?
C3Y C4Y C5Y C6Y 0.8(11) . . . . ?
C7Y C4Y C5Y C6Y 177.7(7) . . . . ?
C4Y C5Y C6Y C1Y -0.8(12) . . . . ?
C2Y C1Y C6Y C5Y 0.9(11) . . . . ?
C8Y C1Y C6Y C5Y -178.8(8) . . . . ?
C6Z C1Z C2Z C3Z -0.5(10) . . . . ?
C7Z C1Z C2Z C3Z 176.4(6) . . . . ?
C1Z C2Z C3Z C4Z 0.3(10) . . . . ?
C2Z C3Z C4Z C5Z -0.4(9) . . . . ?
C2Z C3Z C4Z C8Z -177.2(6) . . . . ?
C3Z C4Z C5Z C6Z 0.8(9) . . . . ?
C8Z C4Z C5Z C6Z 177.5(6) . . . . ?
C4Z C5Z C6Z C1Z -1.1(10) . . . . ?
C2Z C1Z C6Z C5Z 0.9(10) . . . . ?
C7Z C1Z C6Z C5Z -176.0(7) . . . . ?
C5 C4 N1 C1 177.4(4) . . . . ?
C3 C4 N1 C1 0.2(4) . . . . ?
C5 C4 N1 Zn1 -11.3(5) . . . . ?
C3 C4 N1 Zn1 171.4(2) . . . . ?
C19 C1 N1 C4 175.7(3) 2_656 . . . ?
C2 C1 N1 C4 -0.9(4) . . . . ?
C19 C1 N1 Zn1 4.7(5) 2_656 . . . ?
C2 C1 N1 Zn1 -171.9(2) . . . . ?
C5 C15 N2 C18 -178.4(3) . . . . ?
C16 C15 N2 C18 -0.9(4) . . . . ?
C5 C15 N2 Zn1 8.1(5) . . . . ?
C16 C15 N2 Zn1 -174.4(2) . . . . ?
C19 C18 N2 C15 -178.0(3) . . . . ?
C17 C18 N2 C15 1.9(4) . . . . ?
C19 C18 N2 Zn1 -4.6(5) . . . . ?
C17 C18 N2 Zn1 175.3(2) . . . . ?
C36 C43 N3 C46 175.4(4) . . . . ?
C44 C43 N3 C46 -2.6(4) . . . . ?
C36 C43 N3 Zn2 2.6(6) . . . . ?
C44 C43 N3 Zn2 -175.4(3) . . . . ?
C47 C46 N3 C43 178.5(4) . . . . ?
C45 C46 N3 C43 1.1(4) . . . . ?
C47 C46 N3 Zn2 -8.3(5) . . . . ?
C45 C46 N3 Zn2 174.3(3) . . . . ?
C36 C35 N4 C32 -174.4(4) . . . . ?
C34 C35 N4 C32 1.3(4) . . . . ?
C36 C35 N4 Zn2 -7.8(5) . . . . ?
C34 C35 N4 Zn2 167.9(3) . . . . ?
C47 C32 N4 C35 -177.7(4) 2_656 . . . ?
C33 C32 N4 C35 -0.2(4) . . . . ?
C47 C32 N4 Zn2 14.8(5) 2_656 . . . ?
C33 C32 N4 Zn2 -167.7(3) . . . . ?
C58 C57 N5 C57 -1.0(3) . . . 2_656 ?
C58 C57 N5 Zn1 179.0(3) . . . . ?
O3 C60 N6 C60 -180.0(5) . . . 2_656 ?
C61 C60 N6 C60 0.5(3) . . . 2_656 ?
O3 C60 N6 C59 0.0(5) . . . . ?
C61 C60 N6 C59 -179.5(3) . . . . ?
C58 C59 N6 C60 -60.4(3) 2_656 . . . ?
C58 C59 N6 C60 119.6(3) . . . . ?
C58 C59 N6 C60 119.6(3) 2_656 . . 2_656 ?
C58 C59 N6 C60 -60.4(3) . . . 2_656 ?
C95 C97 N7 C97 0.2(4) 1_565 . . 2_656 ?
C95 C97 N7 Zn2 -179.8(4) 1_565 . . . ?
C25 C24 O1 C26 -3.5(6) . . . . ?
C23 C24 O1 C26 177.4(4) . . . . ?
C27 C26 O1 C24 -174.9(4) . . . . ?
C40 C41 O2 C31 161.8(4) . . . . ?
C42 C41 O2 C31 -18.3(6) . . . . ?
C30 C31 O2 C41 -161.8(4) . . . . ?
C65 C66 O4 C67 140.9(4) . . . . ?
C62 C66 O4 C67 -46.7(5) 2_656 . . . ?
C68 C67 O4 C66 -28.1(5) . . . . ?
C72 C67 O4 C66 156.5(4) . . . . ?
C77 C78 O5 C83 143.3(4) . . . . ?
C79 C78 O5 C83 -40.6(5) . . . . ?
C84 C83 O5 C78 147.4(4) . . . . ?
C88 C83 O5 C78 -35.9(5) . . . . ?
C6D C1D C2D C3D -3.8 . . . . ?
C9D C1D C2D C3D -150.9 . . . . ?
C6D C1D C2D C12D 138.8 . . . . ?
C9D C1D C2D C12D -8.2 . . . . ?
C1D C2D C3D C15D 153.1 . . . . ?
C12D C2D C3D C15D 10.9 . . . . ?
C1D C2D C3D C4D 7.1 . . . . ?
C12D C2D C3D C4D -135.2 . . . . ?
C15D C3D C4D C17D 3.9 . . . . ?
C2D C3D C4D C17D 152.7 . . . . ?
C15D C3D C4D C5D -151.5 . . . . ?
C2D C3D C4D C5D -2.7 . . . . ?
C17D C4D C5D C6D -156.7 . . . . ?
C3D C4D C5D C6D -5.4 . . . . ?
C17D C4D C5D C20D -13.3 . . . . ?
C3D C4D C5D C20D 138.0 . . . . ?
C4D C5D C6D C1D 8.7 . . . . ?
C20D C5D C6D C1D -132.5 . . . . ?
C4D C5D C6D C7D 147.8 . . . . ?
C20D C5D C6D C7D 6.6 . . . . ?
C2D C1D C6D C5D -4.4 . . . . ?
C9D C1D C6D C5D 146.1 . . . . ?
C2D C1D C6D C7D -148.2 . . . . ?
C9D C1D C6D C7D 2.4 . . . . ?
C5D C6D C7D C22D -2.6 . . . . ?
C1D C6D C7D C22D 140.9 . . . . ?
C5D C6D C7D C8D -146.1 . . . . ?
C1D C6D C7D C8D -2.6 . . . . ?
C22D C7D C8D C25D -1.9 . . . . ?
C6D C7D C8D C25D 143.8 . . . . ?
C22D C7D C8D C9D -144.0 . . . . ?
C6D C7D C8D C9D 1.7 . . . . ?
C25D C8D C9D C10D -4.9 . . . . ?
C7D C8D C9D C10D 141.4 . . . . ?
C25D C8D C9D C1D -146.6 . . . . ?
C7D C8D C9D C1D -0.3 . . . . ?
C2D C1D C9D C10D 6.9 . . . . ?
C6D C1D C9D C10D -144.4 . . . . ?
C2D C1D C9D C8D 150.0 . . . . ?
C6D C1D C9D C8D -1.3 . . . . ?
C8D C9D C10D C11D -136.1 . . . . ?
C1D C9D C10D C11D 0.9 . . . . ?
C8D C9D C10D C27D 5.0 . . . . ?
C1D C9D C10D C27D 141.9 . . . . ?
C9D C10D C11D C29D 142.1 . . . . ?
C27D C10D C11D C29D -3.2 . . . . ?
C9D C10D C11D C12D -6.1 . . . . ?
C27D C10D C11D C12D -151.4 . . . . ?
C29D C11D C12D C13D 12.6 . . . . ?
C10D C11D C12D C13D 157.2 . . . . ?
C29D C11D C12D C2D -140.4 . . . . ?
C10D C11D C12D C2D 4.2 . . . . ?
C3D C2D C12D C11D 145.5 . . . . ?
C1D C2D C12D C11D 2.8 . . . . ?
C3D C2D C12D C13D -4.8 . . . . ?
C1D C2D C12D C13D -147.5 . . . . ?
C11D C12D C13D C31D -13.3 . . . . ?
C2D C12D C13D C31D 140.2 . . . . ?
C11D C12D C13D C14D -156.3 . . . . ?
C2D C12D C13D C14D -2.8 . . . . ?
C31D C13D C14D C15D -142.6 . . . . ?
C12D C13D C14D C15D 5.1 . . . . ?
C31D C13D C14D C33D 0.2 . . . . ?
C12D C13D C14D C33D 148.0 . . . . ?
C2D C3D C15D C14D -9.4 . . . . ?
C4D C3D C15D C14D 138.6 . . . . ?
C2D C3D C15D C16D -149.0 . . . . ?
C4D C3D C15D C16D -1.1 . . . . ?
C13D C14D C15D C3D 0.7 . . . . ?
C33D C14D C15D C3D -135.3 . . . . ?
C13D C14D C15D C16D 137.7 . . . . ?
C33D C14D C15D C16D 1.7 . . . . ?
C3D C15D C16D C35D 142.0 . . . . ?
C14D C15D C16D C35D -1.9 . . . . ?
C3D C15D C16D C17D -1.8 . . . . ?
C14D C15D C16D C17D -145.7 . . . . ?
C5D C4D C17D C18D 13.9 . . . . ?
C3D C4D C17D C18D -141.5 . . . . ?
C5D C4D C17D C16D 150.5 . . . . ?
C3D C4D C17D C16D -4.9 . . . . ?
C35D C16D C17D C18D -0.5 . . . . ?
C15D C16D C17D C18D 143.9 . . . . ?
C35D C16D C17D C4D -140.1 . . . . ?
C15D C16D C17D C4D 4.2 . . . . ?
C4D C17D C18D C37D 137.8 . . . . ?
C16D C17D C18D C37D 3.3 . . . . ?
C4D C17D C18D C19D -6.5 . . . . ?
C16D C17D C18D C19D -141.0 . . . . ?
C17D C18D C19D C20D 0.3 . . . . ?
C37D C18D C19D C20D -149.1 . . . . ?
C17D C18D C19D C39D 145.1 . . . . ?
C37D C18D C19D C39D -4.3 . . . . ?
C39D C19D C20D C21D 16.0 . . . . ?
C18D C19D C20D C21D 154.6 . . . . ?
C39D C19D C20D C5D -139.3 . . . . ?
C18D C19D C20D C5D -0.7 . . . . ?
C4D C5D C20D C19D 6.8 . . . . ?
C6D C5D C20D C19D 149.3 . . . . ?
C4D C5D C20D C21D -149.5 . . . . ?
C6D C5D C20D C21D -6.9 . . . . ?
C19D C20D C21D C41D -16.3 . . . . ?
C5D C20D C21D C41D 140.3 . . . . ?
C19D C20D C21D C22D -153.0 . . . . ?
C5D C20D C21D C22D 3.5 . . . . ?
C8D C7D C22D C23D 4.4 . . . . ?
C6D C7D C22D C23D -136.4 . . . . ?
C8D C7D C22D C21D 139.7 . . . . ?
C6D C7D C22D C21D -1.1 . . . . ?
C20D C21D C22D C7D 0.3 . . . . ?
C41D C21D C22D C7D -140.6 . . . . ?
C20D C21D C22D C23D 141.7 . . . . ?
C41D C21D C22D C23D 0.8 . . . . ?
C7D C22D C23D C24D -5.8 . . . . ?
C21D C22D C23D C24D -145.9 . . . . ?
C7D C22D C23D C42D 138.2 . . . . ?
C21D C22D C23D C42D -1.9 . . . . ?
C42D C23D C24D C45D 0.0 . . . . ?
C22D C23D C24D C45D 139.6 . . . . ?
C42D C23D C24D C25D -135.5 . . . . ?
C22D C23D C24D C25D 4.1 . . . . ?
C7D C8D C25D C24D 0.4 . . . . ?
C9D C8D C25D C24D 140.1 . . . . ?
C7D C8D C25D C26D -134.4 . . . . ?
C9D C8D C25D C26D 5.3 . . . . ?
C45D C24D C25D C8D -138.8 . . . . ?
C23D C24D C25D C8D -1.5 . . . . ?
C45D C24D C25D C26D 4.3 . . . . ?
C23D C24D C25D C26D 141.6 . . . . ?
C8D C25D C26D C27D -6.0 . . . . ?
C24D C25D C26D C27D -145.5 . . . . ?
C8D C25D C26D C46D 135.3 . . . . ?
C24D C25D C26D C46D -4.2 . . . . ?
C46D C26D C27D C28D -2.2 . . . . ?
C25D C26D C27D C28D 136.9 . . . . ?
C46D C26D C27D C10D -133.5 . . . . ?
C25D C26D C27D C10D 5.6 . . . . ?
C9D C10D C27D C26D -5.6 . . . . ?
C11D C10D C27D C26D 141.9 . . . . ?
C9D C10D C27D C28D -142.9 . . . . ?
C11D C10D C27D C28D 4.6 . . . . ?
C26D C27D C28D C48D 1.2 . . . . ?
C10D C27D C28D C48D 139.4 . . . . ?
C26D C27D C28D C29D -142.9 . . . . ?
C10D C27D C28D C29D -4.7 . . . . ?
C12D C11D C29D C30D -0.3 . . . . ?
C10D C11D C29D C30D -146.2 . . . . ?
C12D C11D C29D C28D 146.1 . . . . ?
C10D C11D C29D C28D 0.3 . . . . ?
C48D C28D C29D C11D -142.6 . . . . ?
C27D C28D C29D C11D 2.9 . . . . ?
C48D C28D C29D C30D 3.0 . . . . ?
C27D C28D C29D C30D 148.5 . . . . ?
C11D C29D C30D C31D -13.4 . . . . ?
C28D C29D C30D C31D -154.1 . . . . ?
C11D C29D C30D C50D 140.1 . . . . ?
C28D C29D C30D C50D -0.6 . . . . ?
C29D C30D C31D C13D 13.1 . . . . ?
C50D C30D C31D C13D -139.2 . . . . ?
C29D C30D C31D C32D 150.6 . . . . ?
C50D C30D C31D C32D -1.7 . . . . ?
C14D C13D C31D C30D 144.4 . . . . ?
C12D C13D C31D C30D 0.7 . . . . ?
C14D C13D C31D C32D 1.9 . . . . ?
C12D C13D C31D C32D -141.7 . . . . ?
C30D C31D C32D C52D -1.7 . . . . ?
C13D C31D C32D C52D 141.1 . . . . ?
C30D C31D C32D C33D -146.3 . . . . ?
C13D C31D C32D C33D -3.5 . . . . ?
C52D C32D C33D C34D -2.8 . . . . ?
C31D C32D C33D C34D 142.1 . . . . ?
C52D C32D C33D C14D -141.3 . . . . ?
C31D C32D C33D C14D 3.6 . . . . ?
C15D C14D C33D C34D -0.2 . . . . ?
C13D C14D C33D C34D -143.0 . . . . ?
C15D C14D C33D C32D 140.6 . . . . ?
C13D C14D C33D C32D -2.2 . . . . ?
C32D C33D C34D C54D 4.0 . . . . ?
C14D C33D C34D C54D 138.1 . . . . ?
C32D C33D C34D C35D -135.3 . . . . ?
C14D C33D C34D C35D -1.3 . . . . ?
C15D C16D C35D C36D -137.5 . . . . ?
C17D C16D C35D C36D -0.1 . . . . ?
C15D C16D C35D C34D 0.5 . . . . ?
C17D C16D C35D C34D 137.8 . . . . ?
C33D C34D C35D C16D 1.2 . . . . ?
C54D C34D C35D C16D -143.5 . . . . ?
C33D C34D C35D C36D 144.5 . . . . ?
C54D C34D C35D C36D -0.3 . . . . ?
C16D C35D C36D C55D 145.1 . . . . ?
C34D C35D C36D C55D 2.5 . . . . ?
C16D C35D C36D C37D -1.9 . . . . ?
C34D C35D C36D C37D -144.5 . . . . ?
C55D C36D C37D C38D -7.3 . . . . ?
C35D C36D C37D C38D 136.4 . . . . ?
C55D C36D C37D C18D -139.2 . . . . ?
C35D C36D C37D C18D 4.4 . . . . ?
C17D C18D C37D C36D -5.4 . . . . ?
C19D C18D C37D C36D 142.1 . . . . ?
C17D C18D C37D C38D -141.5 . . . . ?
C19D C18D C37D C38D 5.9 . . . . ?
C36D C37D C38D C57D 4.0 . . . . ?
C18D C37D C38D C57D 140.3 . . . . ?
C36D C37D C38D C39D -141.5 . . . . ?
C18D C37D C38D C39D -5.2 . . . . ?
C20D C19D C39D C40D -2.9 . . . . ?
C18D C19D C39D C40D -146.8 . . . . ?
C20D C19D C39D C38D 145.1 . . . . ?
C18D C19D C39D C38D 1.2 . . . . ?
C57D C38D C39D C19D -145.0 . . . . ?
C37D C38D C39D C19D 2.5 . . . . ?
C57D C38D C39D C40D 1.8 . . . . ?
C37D C38D C39D C40D 149.3 . . . . ?
C19D C39D C40D C41D -9.3 . . . . ?
C38D C39D C40D C41D -153.3 . . . . ?
C19D C39D C40D C69D 141.4 . . . . ?
C38D C39D C40D C69D -2.6 . . . . ?
C39D C40D C41D C21D 8.6 . . . . ?
C69D C40D C41D C21D -140.8 . . . . ?
C39D C40D C41D C42D 152.3 . . . . ?
C69D C40D C41D C42D 2.9 . . . . ?
C20D C21D C41D C40D 3.7 . . . . ?
C22D C21D C41D C40D 147.0 . . . . ?
C20D C21D C41D C42D -142.6 . . . . ?
C22D C21D C41D C42D 0.7 . . . . ?
C40D C41D C42D C43D -1.9 . . . . ?
C21D C41D C42D C43D 145.7 . . . . ?
C40D C41D C42D C23D -149.6 . . . . ?
C21D C41D C42D C23D -2.0 . . . . ?
C24D C23D C42D C43D 0.1 . . . . ?
C22D C23D C42D C43D -144.1 . . . . ?
C24D C23D C42D C41D 146.6 . . . . ?
C22D C23D C42D C41D 2.4 . . . . ?
C41D C42D C43D C70D -1.0 . . . . ?
C23D C42D C43D C70D 142.3 . . . . ?
C41D C42D C43D C44D -143.5 . . . . ?
C23D C42D C43D C44D -0.3 . . . . ?
C42D C43D C44D C62D 143.3 . . . . ?
C70D C43D C44D C62D -4.4 . . . . ?
C42D C43D C44D C45D 0.4 . . . . ?
C70D C43D C44D C45D -147.3 . . . . ?
C23D C24D C45D C44D 0.2 . . . . ?
C25D C24D C45D C44D 138.0 . . . . ?
C23D C24D C45D C46D -140.9 . . . . ?
C25D C24D C45D C46D -3.0 . . . . ?
C62D C44D C45D C24D -137.7 . . . . ?
C43D C44D C45D C24D -0.4 . . . . ?
C62D C44D C45D C46D 1.6 . . . . ?
C43D C44D C45D C46D 138.9 . . . . ?
C27D C26D C46D C47D 3.6 . . . . ?
C25D C26D C46D C47D -137.0 . . . . ?
C27D C26D C46D C45D 143.0 . . . . ?
C25D C26D C46D C45D 2.4 . . . . ?
C24D C45D C46D C47D 147.6 . . . . ?
C44D C45D C46D C47D 0.3 . . . . ?
C24D C45D C46D C26D 0.3 . . . . ?
C44D C45D C46D C26D -146.9 . . . . ?
C26D C46D C47D C63D 130.6 . . . . ?
C45D C46D C47D C63D -5.4 . . . . ?
C26D C46D C47D C48D -3.1 . . . . ?
C45D C46D C47D C48D -139.1 . . . . ?
C29D C28D C48D C49D 1.0 . . . . ?
C27D C28D C48D C49D -141.0 . . . . ?
C29D C28D C48D C47D 141.1 . . . . ?
C27D C28D C48D C47D -0.9 . . . . ?
C46D C47D C48D C28D 1.6 . . . . ?
C63D C47D C48D C28D -142.7 . . . . ?
C46D C47D C48D C49D 148.4 . . . . ?
C63D C47D C48D C49D 4.1 . . . . ?
C28D C48D C49D C50D -7.0 . . . . ?
C47D C48D C49D C50D -151.9 . . . . ?
C28D C48D C49D C64D 140.8 . . . . ?
C47D C48D C49D C64D -4.1 . . . . ?
C48D C49D C50D C30D 9.2 . . . . ?
C64D C49D C50D C30D -134.0 . . . . ?
C48D C49D C50D C51D 152.0 . . . . ?
C64D C49D C50D C51D 8.8 . . . . ?
C31D C30D C50D C49D 147.2 . . . . ?
C29D C30D C50D C49D -5.5 . . . . ?
C31D C30D C50D C51D 7.0 . . . . ?
C29D C30D C50D C51D -145.6 . . . . ?
C49D C50D C51D C52D -152.4 . . . . ?
C30D C50D C51D C52D -9.0 . . . . ?
C49D C50D C51D C66D -6.9 . . . . ?
C30D C50D C51D C66D 136.5 . . . . ?
C66D C51D C52D C32D -144.7 . . . . ?
C50D C51D C52D C32D 6.0 . . . . ?
C66D C51D C52D C53D 1.1 . . . . ?
C50D C51D C52D C53D 151.8 . . . . ?
C33D C32D C52D C51D 141.6 . . . . ?
C31D C32D C52D C51D -0.7 . . . . ?
C33D C32D C52D C53D -2.1 . . . . ?
C31D C32D C52D C53D -144.4 . . . . ?
C51D C52D C53D C54D -142.6 . . . . ?
C32D C52D C53D C54D 6.3 . . . . ?
C51D C52D C53D C67D -1.2 . . . . ?
C32D C52D C53D C67D 147.7 . . . . ?
C67D C53D C54D C34D -141.4 . . . . ?
C52D C53D C54D C34D -5.3 . . . . ?
C67D C53D C54D C55D 1.9 . . . . ?
C52D C53D C54D C55D 137.9 . . . . ?
C33D C34D C54D C53D 0.1 . . . . ?
C35D C34D C54D C53D 145.1 . . . . ?
C33D C34D C54D C55D -147.0 . . . . ?
C35D C34D C54D C55D -2.0 . . . . ?
C37D C36D C55D C56D 8.5 . . . . ?
C35D C36D C55D C56D -138.1 . . . . ?
C37D C36D C55D C54D 143.0 . . . . ?
C35D C36D C55D C54D -3.6 . . . . ?
C53D C54D C55D C56D -4.9 . . . . ?
C34D C54D C55D C56D 140.6 . . . . ?
C53D C54D C55D C36D -142.0 . . . . ?
C34D C54D C55D C36D 3.5 . . . . ?
C36D C55D C56D C68D 134.4 . . . . ?
C54D C55D C56D C68D 4.3 . . . . ?
C36D C55D C56D C57D -6.0 . . . . ?
C54D C55D C56D C57D -136.2 . . . . ?
C37D C38D C57D C58D -140.5 . . . . ?
C39D C38D C57D C58D 1.8 . . . . ?
C37D C38D C57D C56D -1.6 . . . . ?
C39D C38D C57D C56D 140.8 . . . . ?
C55D C56D C57D C38D 2.6 . . . . ?
C68D C56D C57D C38D -143.8 . . . . ?
C55D C56D C57D C58D 146.6 . . . . ?
C68D C56D C57D C58D 0.3 . . . . ?
C38D C57D C58D C69D -4.5 . . . . ?
C56D C57D C58D C69D -145.6 . . . . ?
C38D C57D C58D C59D 142.4 . . . . ?
C56D C57D C58D C59D 1.3 . . . . ?
C57D C58D C59D C60D -145.9 . . . . ?
C69D C58D C59D C60D 1.3 . . . . ?
C57D C58D C59D C68D -2.3 . . . . ?
C69D C58D C59D C68D 144.9 . . . . ?
C68D C59D C60D C61D -153.0 . . . . ?
C58D C59D C60D C61D -14.6 . . . . ?
C68D C59D C60D C65D 1.8 . . . . ?
C58D C59D C60D C65D 140.2 . . . . ?
C59D C60D C61D C62D 154.4 . . . . ?
C65D C60D C61D C62D 0.3 . . . . ?
C59D C60D C61D C70D 15.8 . . . . ?
C65D C60D C61D C70D -138.3 . . . . ?
C45D C44D C62D C63D 1.0 . . . . ?
C43D C44D C62D C63D -137.8 . . . . ?
C45D C44D C62D C61D 142.4 . . . . ?
C43D C44D C62D C61D 3.6 . . . . ?
C60D C61D C62D C63D -2.6 . . . . ?
C70D C61D C62D C63D 140.7 . . . . ?
C60D C61D C62D C44D -145.0 . . . . ?
C70D C61D C62D C44D -1.7 . . . . ?
C44D C62D C63D C47D -5.4 . . . . ?
C61D C62D C63D C47D -142.6 . . . . ?
C44D C62D C63D C64D 139.0 . . . . ?
C61D C62D C63D C64D 1.8 . . . . ?
C46D C47D C63D C62D 8.2 . . . . ?
C48D C47D C63D C62D 143.6 . . . . ?
C46D C47D C63D C64D -137.9 . . . . ?
C48D C47D C63D C64D -2.5 . . . . ?
C62D C63D C64D C65D 1.4 . . . . ?
C47D C63D C64D C65D 147.4 . . . . ?
C62D C63D C64D C49D -146.0 . . . . ?
C47D C63D C64D C49D 0.1 . . . . ?
C48D C49D C64D C63D 2.8 . . . . ?
C50D C49D C64D C63D 149.0 . . . . ?
C48D C49D C64D C65D -148.3 . . . . ?
C50D C49D C64D C65D -2.1 . . . . ?
C63D C64D C65D C66D -151.9 . . . . ?
C49D C64D C65D C66D -7.9 . . . . ?
C63D C64D C65D C60D -3.5 . . . . ?
C49D C64D C65D C60D 140.5 . . . . ?
C61D C60D C65D C66D 151.4 . . . . ?
C59D C60D C65D C66D -3.8 . . . . ?
C61D C60D C65D C64D 2.5 . . . . ?
C59D C60D C65D C64D -152.7 . . . . ?
C52D C51D C66D C65D 145.1 . . . . ?
C50D C51D C66D C65D -2.3 . . . . ?
C52D C51D C66D C67D -0.4 . . . . ?
C50D C51D C66D C67D -147.8 . . . . ?
C64D C65D C66D C51D 10.2 . . . . ?
C60D C65D C66D C51D -136.2 . . . . ?
C64D C65D C66D C67D 151.2 . . . . ?
C60D C65D C66D C67D 4.8 . . . . ?
C54D C53D C67D C68D 2.0 . . . . ?
C52D C53D C67D C68D -141.1 . . . . ?
C54D C53D C67D C66D 144.0 . . . . ?
C52D C53D C67D C66D 0.9 . . . . ?
C51D C66D C67D C68D 141.6 . . . . ?
C65D C66D C67D C68D -3.7 . . . . ?
C51D C66D C67D C53D -0.4 . . . . ?
C65D C66D C67D C53D -145.7 . . . . ?
C53D C67D C68D C56D -2.6 . . . . ?
C66D C67D C68D C56D -140.2 . . . . ?
C53D C67D C68D C59D 139.2 . . . . ?
C66D C67D C68D C59D 1.6 . . . . ?
C55D C56D C68D C67D -0.7 . . . . ?
C57D C56D C68D C67D 144.7 . . . . ?
C55D C56D C68D C59D -147.1 . . . . ?
C57D C56D C68D C59D -1.7 . . . . ?
C60D C59D C68D C67D -0.8 . . . . ?
C58D C59D C68D C67D -142.9 . . . . ?
C60D C59D C68D C56D 144.6 . . . . ?
C58D C59D C68D C56D 2.5 . . . . ?
C57D C58D C69D C70D 153.1 . . . . ?
C59D C58D C69D C70D 10.5 . . . . ?
C57D C58D C69D C40D 3.4 . . . . ?
C59D C58D C69D C40D -139.1 . . . . ?
C41D C40D C69D C70D -1.1 . . . . ?
C39D C40D C69D C70D -150.4 . . . . ?
C41D C40D C69D C58D 149.3 . . . . ?
C39D C40D C69D C58D 0.0 . . . . ?
C58D C69D C70D C43D -152.1 . . . . ?
C40D C69D C70D C43D -1.8 . . . . ?
C58D C69D C70D C61D -9.4 . . . . ?
C40D C69D C70D C61D 140.9 . . . . ?
C42D C43D C70D C69D 2.9 . . . . ?
C44D C43D C70D C69D 149.4 . . . . ?
C42D C43D C70D C61D -143.2 . . . . ?
C44D C43D C70D C61D 3.2 . . . . ?
C60D C61D C70D C69D -3.5 . . . . ?
C62D C61D C70D C69D -148.3 . . . . ?
C60D C61D C70D C43D 143.7 . . . . ?
C62D C61D C70D C43D -1.0 . . . . ?
C6D' C1D' C2D' C3D' -5.2(16) . . . . ?
C9D' C1D' C2D' C3D' -150.1(11) . . . . ?
C6D' C1D' C2D' C12' 137.2(11) . . . . ?
C9D' C1D' C2D' C12' -7.6(15) . . . . ?
C1D' C2D' C3D' C15' 152.4(11) . . . . ?
C12' C2D' C3D' C15' 10.3(16) . . . . ?
C1D' C2D' C3D' C4D' 8.3(16) . . . . ?
C12' C2D' C3D' C4D' -133.8(12) . . . . ?
C15' C3D' C4D' C17' 3.3(14) . . . . ?
C2D' C3D' C4D' C17' 150.3(11) . . . . ?
C15' C3D' C4D' C5D' -150.1(12) . . . . ?
C2D' C3D' C4D' C5D' -3.0(18) . . . . ?
C17' C4D' C5D' C6D' -155.9(11) . . . . ?
C3D' C4D' C5D' C6D' -6.0(17) . . . . ?
C17' C4D' C5D' C20' -11.5(16) . . . . ?
C3D' C4D' C5D' C20' 138.5(12) . . . . ?
C4D' C5D' C6D' C1D' 9.2(15) . . . . ?
C20' C5D' C6D' C1D' -131.6(11) . . . . ?
C4D' C5D' C6D' C7D' 146.9(11) . . . . ?
C20' C5D' C6D' C7D' 6.1(15) . . . . ?
C2D' C1D' C6D' C5D' -3.9(16) . . . . ?
C9D' C1D' C6D' C5D' 144.1(11) . . . . ?
C2D' C1D' C6D' C7D' -145.7(11) . . . . ?
C9D' C1D' C6D' C7D' 2.2(12) . . . . ?
C5D' C6D' C7D' C22' -2.0(16) . . . . ?
C1D' C6D' C7D' C22' 141.2(11) . . . . ?
C5D' C6D' C7D' C8D' -146.4(10) . . . . ?
C1D' C6D' C7D' C8D' -3.2(12) . . . . ?
C22' C7D' C8D' C25' -1.7(16) . . . . ?
C6D' C7D' C8D' C25' 143.8(11) . . . . ?
C22' C7D' C8D' C9D' -142.6(11) . . . . ?
C6D' C7D' C8D' C9D' 3.0(12) . . . . ?
C25' C8D' C9D' C10' -4.4(15) . . . . ?
C7D' C8D' C9D' C10' 140.5(11) . . . . ?
C25' C8D' C9D' C1D' -146.5(10) . . . . ?
C7D' C8D' C9D' C1D' -1.6(12) . . . . ?
C2D' C1D' C9D' C10' 5.6(16) . . . . ?
C6D' C1D' C9D' C10' -143.5(11) . . . . ?
C2D' C1D' C9D' C8D' 148.8(11) . . . . ?
C6D' C1D' C9D' C8D' -0.4(12) . . . . ?
C8D' C9D' C10' C11' -135.3(11) . . . . ?
C1D' C9D' C10' C11' 1.2(16) . . . . ?
C8D' C9D' C10' C27' 4.5(15) . . . . ?
C1D' C9D' C10' C27' 141.0(10) . . . . ?
C9D' C10' C11' C29' 141.2(12) . . . . ?
C27' C10' C11' C29' -3.2(13) . . . . ?
C9D' C10' C11' C12' -5.0(16) . . . . ?
C27' C10' C11' C12' -149.4(11) . . . . ?
C29' C11' C12' C13' 14.1(16) . . . . ?
C10' C11' C12' C13' 156.6(10) . . . . ?
C29' C11' C12' C2D' -140.0(12) . . . . ?
C10' C11' C12' C2D' 2.5(17) . . . . ?
C3D' C2D' C12' C11' 145.5(12) . . . . ?
C1D' C2D' C12' C11' 3.7(17) . . . . ?
C3D' C2D' C12' C13' -5.6(17) . . . . ?
C1D' C2D' C12' C13' -147.4(12) . . . . ?
C11' C12' C13' C31' -16.2(16) . . . . ?
C2D' C12' C13' C31' 138.6(12) . . . . ?
C11' C12' C13' C14' -155.5(10) . . . . ?
C2D' C12' C13' C14' -0.7(16) . . . . ?
C31' C13' C14' C15' -142.6(11) . . . . ?
C12' C13' C14' C15' 2.7(15) . . . . ?
C31' C13' C14' C33' 1.3(12) . . . . ?
C12' C13' C14' C33' 146.6(10) . . . . ?
C2D' C3D' C15' C14' -9.0(17) . . . . ?
C4D' C3D' C15' C14' 138.1(11) . . . . ?
C2D' C3D' C15' C16' -148.4(11) . . . . ?
C4D' C3D' C15' C16' -1.3(13) . . . . ?
C13' C14' C15' C3D' 2.0(17) . . . . ?
C33' C14' C15' C3D' -136.1(11) . . . . ?
C13' C14' C15' C16' 139.2(10) . . . . ?
C33' C14' C15' C16' 1.1(14) . . . . ?
C3D' C15' C16' C35' 144.5(12) . . . . ?
C14' C15' C16' C35' 0.4(15) . . . . ?
C3D' C15' C16' C17' -0.9(12) . . . . ?
C14' C15' C16' C17' -145.0(10) . . . . ?
C5D' C4D' C17' C18' 12.1(18) . . . . ?
C3D' C4D' C17' C18' -141.9(11) . . . . ?
C5D' C4D' C17' C16' 150.2(11) . . . . ?
C3D' C4D' C17' C16' -3.8(13) . . . . ?
C35' C16' C17' C18' -1.4(14) . . . . ?
C15' C16' C17' C18' 145.9(10) . . . . ?
C35' C16' C17' C4D' -144.3(11) . . . . ?
C15' C16' C17' C4D' 2.9(12) . . . . ?
C4D' C17' C18' C37' 139.9(11) . . . . ?
C16' C17' C18' C37' 3.7(15) . . . . ?
C4D' C17' C18' C19' -6.6(16) . . . . ?
C16' C17' C18' C19' -142.9(10) . . . . ?
C17' C18' C19' C20' 2.3(16) . . . . ?
C37' C18' C19' C20' -149.6(11) . . . . ?
C17' C18' C19' C39' 147.2(10) . . . . ?
C37' C18' C19' C39' -4.7(11) . . . . ?
C39' C19' C20' C21' 16.3(19) . . . . ?
C18' C19' C20' C21' 152.9(11) . . . . ?
C39' C19' C20' C5D' -139.8(12) . . . . ?
C18' C19' C20' C5D' -3.2(18) . . . . ?
C4D' C5D' C20' C19' 7.7(18) . . . . ?
C6D' C5D' C20' C19' 149.7(13) . . . . ?
C4D' C5D' C20' C21' -149.0(12) . . . . ?
C6D' C5D' C20' C21' -7.0(16) . . . . ?
C19' C20' C21' C41' -17.8(17) . . . . ?
C5D' C20' C21' C41' 140.7(11) . . . . ?
C19' C20' C21' C22' -154.6(11) . . . . ?
C5D' C20' C21' C22' 3.9(16) . . . . ?
C8D' C7D' C22' C23' 3.3(15) . . . . ?
C6D' C7D' C22' C23' -137.8(10) . . . . ?
C8D' C7D' C22' C21' 140.0(10) . . . . ?
C6D' C7D' C22' C21' -1.1(16) . . . . ?
C20' C21' C22' C7D' -0.2(16) . . . . ?
C41' C21' C22' C7D' -140.5(11) . . . . ?
C20' C21' C22' C23' 142.3(11) . . . . ?
C41' C21' C22' C23' 2.0(12) . . . . ?
C7D' C22' C23' C24' -4.2(15) . . . . ?
C21' C22' C23' C24' -146.8(10) . . . . ?
C7D' C22' C23' C42' 139.7(11) . . . . ?
C21' C22' C23' C42' -2.8(12) . . . . ?
C42' C23' C24' C45' 0.3(14) . . . . ?
C22' C23' C24' C45' 139.7(10) . . . . ?
C42' C23' C24' C25' -136.1(10) . . . . ?
C22' C23' C24' C25' 3.2(14) . . . . ?
C7D' C8D' C25' C24' 0.9(15) . . . . ?
C9D' C8D' C25' C24' 139.8(9) . . . . ?
C7D' C8D' C25' C26' -133.7(10) . . . . ?
C9D' C8D' C25' C26' 5.2(14) . . . . ?
C45' C24' C25' C8D' -138.9(10) . . . . ?
C23' C24' C25' C8D' -1.6(14) . . . . ?
C45' C24' C25' C26' 4.3(12) . . . . ?
C23' C24' C25' C26' 141.6(10) . . . . ?
C8D' C25' C26' C27' -6.2(15) . . . . ?
C24' C25' C26' C27' -145.4(9) . . . . ?
C8D' C25' C26' C46' 135.5(11) . . . . ?
C24' C25' C26' C46' -3.6(11) . . . . ?
C46' C26' C27' C28' -2.3(14) . . . . ?
C25' C26' C27' C28' 137.1(9) . . . . ?
C46' C26' C27' C10' -133.5(10) . . . . ?
C25' C26' C27' C10' 5.8(13) . . . . ?
C9D' C10' C27' C26' -5.4(15) . . . . ?
C11' C10' C27' C26' 141.4(10) . . . . ?
C9D' C10' C27' C28' -141.9(11) . . . . ?
C11' C10' C27' C28' 4.9(11) . . . . ?
C26' C27' C28' C48' -0.1(14) . . . . ?
C10' C27' C28' C48' 137.6(11) . . . . ?
C26' C27' C28' C29' -142.8(10) . . . . ?
C10' C27' C28' C29' -5.1(11) . . . . ?
C12' C11' C29' C30' -0.5(17) . . . . ?
C10' C11' C29' C30' -143.8(11) . . . . ?
C12' C11' C29' C28' 143.4(12) . . . . ?
C10' C11' C29' C28' 0.1(13) . . . . ?
C48' C28' C29' C30' 3.0(16) . . . . ?
C27' C28' C29' C30' 147.5(11) . . . . ?
C48' C28' C29' C11' -141.2(11) . . . . ?
C27' C28' C29' C11' 3.2(12) . . . . ?
C11' C29' C30' C31' -13.6(17) . . . . ?
C28' C29' C30' C31' -152.2(11) . . . . ?
C11' C29' C30' C50' 137.6(12) . . . . ?
C28' C29' C30' C50' -1.0(17) . . . . ?
C29' C30' C31' C13' 12.0(17) . . . . ?
C50' C30' C31' C13' -139.3(11) . . . . ?
C29' C30' C31' C32' 150.6(11) . . . . ?
C50' C30' C31' C32' -0.7(17) . . . . ?
C14' C13' C31' C30' 143.2(11) . . . . ?
C12' C13' C31' C30' 3.5(17) . . . . ?
C14' C13' C31' C32' 0.3(13) . . . . ?
C12' C13' C31' C32' -139.4(11) . . . . ?
C30' C31' C32' C52' -0.3(16) . . . . ?
C13' C31' C32' C52' 143.2(11) . . . . ?
C30' C31' C32' C33' -145.6(11) . . . . ?
C13' C31' C32' C33' -2.0(13) . . . . ?
C52' C32' C33' C34' -2.0(16) . . . . ?
C31' C32' C33' C34' 145.1(11) . . . . ?
C52' C32' C33' C14' -144.3(10) . . . . ?
C31' C32' C33' C14' 2.8(12) . . . . ?
C15' C14' C33' C34' -1.0(15) . . . . ?
C13' C14' C33' C34' -146.1(11) . . . . ?
C15' C14' C33' C32' 142.6(11) . . . . ?
C13' C14' C33' C32' -2.4(11) . . . . ?
C32' C33' C34' C54' 3.9(17) . . . . ?
C14' C33' C34' C54' 141.2(10) . . . . ?
C32' C33' C34' C35' -137.9(11) . . . . ?
C14' C33' C34' C35' -0.5(16) . . . . ?
C17' C16' C35' C36' 0.2(16) . . . . ?
C15' C16' C35' C36' -139.7(10) . . . . ?
C17' C16' C35' C34' 138.0(10) . . . . ?
C15' C16' C35' C34' -1.9(16) . . . . ?
C33' C34' C35' C16' 1.9(16) . . . . ?
C54' C34' C35' C16' -145.4(11) . . . . ?
C33' C34' C35' C36' 146.1(11) . . . . ?
C54' C34' C35' C36' -1.2(12) . . . . ?
C16' C35' C36' C55' 144.5(11) . . . . ?
C34' C35' C36' C55' 2.5(12) . . . . ?
C16' C35' C36' C37' -1.1(15) . . . . ?
C34' C35' C36' C37' -143.0(10) . . . . ?
C55' C36' C37' C38' -5.4(14) . . . . ?
C35' C36' C37' C38' 136.9(10) . . . . ?
C55' C36' C37' C18' -139.2(10) . . . . ?
C35' C36' C37' C18' 3.0(14) . . . . ?
C17' C18' C37' C36' -4.7(15) . . . . ?
C19' C18' C37' C36' 144.7(9) . . . . ?
C17' C18' C37' C38' -142.6(11) . . . . ?
C19' C18' C37' C38' 6.8(11) . . . . ?
C36' C37' C38' C57' 2.9(14) . . . . ?
C18' C37' C38' C57' 140.5(10) . . . . ?
C36' C37' C38' C39' -143.6(9) . . . . ?
C18' C37' C38' C39' -6.1(11) . . . . ?
C20' C19' C39' C40' -2.9(16) . . . . ?
C18' C19' C39' C40' -143.9(10) . . . . ?
C20' C19' C39' C38' 142.0(12) . . . . ?
C18' C19' C39' C38' 1.0(12) . . . . ?
C57' C38' C39' C19' -144.2(10) . . . . ?
C37' C38' C39' C19' 3.1(12) . . . . ?
C57' C38' C39' C40' -0.1(15) . . . . ?
C37' C38' C39' C40' 147.3(10) . . . . ?
C19' C39' C40' C41' -8.0(15) . . . . ?
C38' C39' C40' C41' -149.7(11) . . . . ?
C19' C39' C40' C69' 139.3(10) . . . . ?
C38' C39' C40' C69' -2.4(15) . . . . ?
C39' C40' C41' C21' 5.6(17) . . . . ?
C69' C40' C41' C21' -139.9(12) . . . . ?
C39' C40' C41' C42' 153.1(11) . . . . ?
C69' C40' C41' C42' 7.7(17) . . . . ?
C20' C21' C41' C40' 7.3(17) . . . . ?
C22' C21' C41' C40' 149.7(12) . . . . ?
C20' C21' C41' C42' -142.9(12) . . . . ?
C22' C21' C41' C42' -0.4(13) . . . . ?
C40' C41' C42' C43' -5.2(18) . . . . ?
C21' C41' C42' C43' 147.1(12) . . . . ?
C40' C41' C42' C23' -153.6(12) . . . . ?
C21' C41' C42' C23' -1.4(14) . . . . ?
C24' C23' C42' C43' -0.2(17) . . . . ?
C22' C23' C42' C43' -143.7(12) . . . . ?
C24' C23' C42' C41' 146.2(11) . . . . ?
C22' C23' C42' C41' 2.7(13) . . . . ?
C41' C42' C43' C70' 0.2(18) . . . . ?
C23' C42' C43' C70' 144.1(12) . . . . ?
C41' C42' C43' C44' -144.0(11) . . . . ?
C23' C42' C43' C44' -0.2(18) . . . . ?
C42' C43' C44' C62' 145.5(12) . . . . ?
C70' C43' C44' C62' -4.0(13) . . . . ?
C42' C43' C44' C45' 0.4(15) . . . . ?
C70' C43' C44' C45' -149.1(11) . . . . ?
C23' C24' C45' C44' -0.1(16) . . . . ?
C25' C24' C45' C44' 139.2(11) . . . . ?
C23' C24' C45' C46' -142.7(9) . . . . ?
C25' C24' C45' C46' -3.5(12) . . . . ?
C62' C44' C45' C24' -139.3(11) . . . . ?
C43' C44' C45' C24' -0.3(16) . . . . ?
C62' C44' C45' C46' 1.4(15) . . . . ?
C43' C44' C45' C46' 140.4(10) . . . . ?
C27' C26' C46' C47' 5.2(17) . . . . ?
C25' C26' C46' C47' -136.0(12) . . . . ?
C27' C26' C46' C45' 142.8(10) . . . . ?
C25' C26' C46' C45' 1.6(11) . . . . ?
C24' C45' C46' C47' 148.1(10) . . . . ?
C44' C45' C46' C47' -0.7(13) . . . . ?
C24' C45' C46' C26' 1.1(12) . . . . ?
C44' C45' C46' C26' -147.7(10) . . . . ?
C26' C46' C47' C63' 131.1(12) . . . . ?
C45' C46' C47' C63' -3.9(16) . . . . ?
C26' C46' C47' C48' -4.4(16) . . . . ?
C45' C46' C47' C48' -139.4(9) . . . . ?
C29' C28' C48' C49' 1.1(17) . . . . ?
C27' C28' C48' C49' -139.4(11) . . . . ?
C29' C28' C48' C47' 141.1(10) . . . . ?
C27' C28' C48' C47' 0.6(16) . . . . ?
C46' C47' C48' C28' 1.4(14) . . . . ?
C63' C47' C48' C28' -144.9(11) . . . . ?
C46' C47' C48' C49' 149.2(11) . . . . ?
C63' C47' C48' C49' 2.9(12) . . . . ?
C28' C48' C49' C50' -7.0(18) . . . . ?
C47' C48' C49' C50' -152.3(10) . . . . ?
C28' C48' C49' C64' 141.6(12) . . . . ?
C47' C48' C49' C64' -3.7(13) . . . . ?
C48' C49' C50' C30' 8.7(16) . . . . ?
C64' C49' C50' C30' -136.3(12) . . . . ?
C48' C49' C50' C51' 154.0(11) . . . . ?
C64' C49' C50' C51' 9.1(15) . . . . ?
C31' C30' C50' C49' 145.9(12) . . . . ?
C29' C30' C50' C49' -4.9(16) . . . . ?
C31' C30' C50' C51' 4.7(17) . . . . ?
C29' C30' C50' C51' -146.1(11) . . . . ?
C49' C50' C51' C52' -151.9(11) . . . . ?
C30' C50' C51' C52' -7.5(16) . . . . ?
C49' C50' C51' C66' -6.4(16) . . . . ?
C30' C50' C51' C66' 138.0(12) . . . . ?
C66' C51' C52' C32' -145.1(11) . . . . ?
C50' C51' C52' C32' 6.6(16) . . . . ?
C66' C51' C52' C53' -0.5(13) . . . . ?
C50' C51' C52' C53' 151.3(10) . . . . ?
C33' C32' C52' C51' 140.6(11) . . . . ?
C31' C32' C52' C51' -3.0(17) . . . . ?
C33' C32' C52' C53' -1.5(15) . . . . ?
C31' C32' C52' C53' -145.1(10) . . . . ?
C51' C52' C53' C54' -143.5(11) . . . . ?
C32' C52' C53' C54' 3.6(16) . . . . ?
C51' C52' C53' C67' -0.4(13) . . . . ?
C32' C52' C53' C67' 146.6(11) . . . . ?
C67' C53' C54' C34' -140.7(10) . . . . ?
C52' C53' C54' C34' -2.0(16) . . . . ?
C67' C53' C54' C55' -0.1(16) . . . . ?
C52' C53' C54' C55' 138.6(10) . . . . ?
C33' C34' C54' C53' -1.8(16) . . . . ?
C35' C34' C54' C53' 144.7(10) . . . . ?
C33' C34' C54' C55' -146.9(11) . . . . ?
C35' C34' C54' C55' -0.5(12) . . . . ?
C37' C36' C55' C56' 6.3(15) . . . . ?
C35' C36' C55' C56' -138.4(10) . . . . ?
C37' C36' C55' C54' 142.0(10) . . . . ?
C35' C36' C55' C54' -2.8(12) . . . . ?
C53' C54' C55' C56' -2.0(15) . . . . ?
C34' C54' C55' C56' 140.2(10) . . . . ?
C53' C54' C55' C36' -140.2(11) . . . . ?
C34' C54' C55' C36' 2.0(12) . . . . ?
C36' C55' C56' C68' 133.3(10) . . . . ?
C54' C55' C56' C68' 2.2(14) . . . . ?
C36' C55' C56' C57' -4.5(14) . . . . ?
C54' C55' C56' C57' -135.6(9) . . . . ?
C37' C38' C57' C58' -139.6(10) . . . . ?
C39' C38' C57' C58' 2.5(15) . . . . ?
C37' C38' C57' C56' -1.2(14) . . . . ?
C39' C38' C57' C56' 140.9(9) . . . . ?
C55' C56' C57' C38' 1.9(14) . . . . ?
C68' C56' C57' C38' -141.4(10) . . . . ?
C55' C56' C57' C58' 145.6(10) . . . . ?
C68' C56' C57' C58' 2.2(12) . . . . ?
C38' C57' C58' C69' -2.2(15) . . . . ?
C56' C57' C58' C69' -143.2(10) . . . . ?
C38' C57' C58' C59' 141.7(10) . . . . ?
C56' C57' C58' C59' 0.7(12) . . . . ?
C57' C58' C59' C60' -143.6(10) . . . . ?
C69' C58' C59' C60' -0.3(14) . . . . ?
C57' C58' C59' C68' -3.4(12) . . . . ?
C69' C58' C59' C68' 139.9(10) . . . . ?
C68' C59' C60' C61' -147.0(11) . . . . ?
C58' C59' C60' C61' -11.6(16) . . . . ?
C68' C59' C60' C65' 3.0(15) . . . . ?
C58' C59' C60' C65' 138.4(10) . . . . ?
C59' C60' C61' C62' 155.3(11) . . . . ?
C65' C60' C61' C62' 4.6(17) . . . . ?
C59' C60' C61' C70' 11.8(17) . . . . ?
C65' C60' C61' C70' -138.8(11) . . . . ?
C45' C44' C62' C63' 2.1(16) . . . . ?
C43' C44' C62' C63' -138.7(11) . . . . ?
C45' C44' C62' C61' 142.7(11) . . . . ?
C43' C44' C62' C61' 1.9(12) . . . . ?
C60' C61' C62' C63' -7.2(17) . . . . ?
C70' C61' C62' C63' 140.6(11) . . . . ?
C60' C61' C62' C44' -147.2(12) . . . . ?
C70' C61' C62' C44' 0.5(12) . . . . ?
C44' C62' C63' C47' -6.2(16) . . . . ?
C61' C62' C63' C47' -142.1(11) . . . . ?
C44' C62' C63' C64' 138.5(11) . . . . ?
C61' C62' C63' C64' 2.6(15) . . . . ?
C46' C47' C63' C62' 7.8(18) . . . . ?
C48' C47' C63' C62' 144.4(11) . . . . ?
C46' C47' C63' C64' -137.6(12) . . . . ?
C48' C47' C63' C64' -1.0(14) . . . . ?
C62' C63' C64' C65' 4.2(19) . . . . ?
C47' C63' C64' C65' 150.6(13) . . . . ?
C62' C63' C64' C49' -147.6(11) . . . . ?
C47' C63' C64' C49' -1.2(14) . . . . ?
C48' C49' C64' C63' 3.3(14) . . . . ?
C50' C49' C64' C63' 150.2(12) . . . . ?
C48' C49' C64' C65' -151.3(12) . . . . ?
C50' C49' C64' C65' -4.4(18) . . . . ?
C63' C64' C65' C66' -152.5(12) . . . . ?
C49' C64' C65' C66' -4.8(17) . . . . ?
C63' C64' C65' C60' -6.4(18) . . . . ?
C49' C64' C65' C60' 141.3(11) . . . . ?
C61' C60' C65' C66' 147.3(12) . . . . ?
C59' C60' C65' C66' -3.9(16) . . . . ?
C61' C60' C65' C64' 1.6(15) . . . . ?
C59' C60' C65' C64' -149.6(11) . . . . ?
C52' C51' C66' C65' 145.1(11) . . . . ?
C50' C51' C66' C65' -2.1(17) . . . . ?
C52' C51' C66' C67' 1.2(13) . . . . ?
C50' C51' C66' C67' -146.0(11) . . . . ?
C64' C65' C66' C51' 7.8(16) . . . . ?
C60' C65' C66' C51' -136.5(11) . . . . ?
C64' C65' C66' C67' 148.1(11) . . . . ?
C60' C65' C66' C67' 3.7(15) . . . . ?
C54' C53' C67' C68' 2.2(15) . . . . ?
C52' C53' C67' C68' -143.2(11) . . . . ?
C54' C53' C67' C66' 146.5(10) . . . . ?
C52' C53' C67' C66' 1.1(12) . . . . ?
C51' C66' C67' C68' 141.6(11) . . . . ?
C65' C66' C67' C68' -2.9(16) . . . . ?
C51' C66' C67' C53' -1.4(12) . . . . ?
C65' C66' C67' C53' -146.0(11) . . . . ?
C53' C67' C68' C56' -2.1(16) . . . . ?
C66' C67' C68' C56' -140.6(10) . . . . ?
C53' C67' C68' C59' 140.4(10) . . . . ?
C66' C67' C68' C59' 2.0(16) . . . . ?
C55' C56' C68' C67' -0.2(16) . . . . ?
C57' C56' C68' C67' 142.6(11) . . . . ?
C55' C56' C68' C59' -147.1(10) . . . . ?
C57' C56' C68' C59' -4.3(11) . . . . ?
C60' C59' C68' C67' -2.1(15) . . . . ?
C58' C59' C68' C67' -141.7(11) . . . . ?
C60' C59' C68' C56' 144.4(10) . . . . ?
C58' C59' C68' C56' 4.8(12) . . . . ?
C57' C58' C69' C70' 151.2(11) . . . . ?
C59' C58' C69' C70' 12.0(16) . . . . ?
C57' C58' C69' C40' -0.5(16) . . . . ?
C59' C58' C69' C40' -139.8(11) . . . . ?
C41' C40' C69' C70' -5.1(16) . . . . ?
C39' C40' C69' C70' -149.9(11) . . . . ?
C41' C40' C69' C58' 147.5(12) . . . . ?
C39' C40' C69' C58' 2.7(16) . . . . ?
C58' C69' C70' C43' -153.2(11) . . . . ?
C40' C69' C70' C43' 0.2(17) . . . . ?
C58' C69' C70' C61' -11.9(17) . . . . ?
C40' C69' C70' C61' 141.5(11) . . . . ?
C42' C43' C70' C69' 2.3(19) . . . . ?
C44' C43' C70' C69' 149.4(12) . . . . ?
C42' C43' C70' C61' -143.0(12) . . . . ?
C44' C43' C70' C61' 4.2(13) . . . . ?
C60' C61' C70' C69' 0.2(17) . . . . ?
C62' C61' C70' C69' -149.2(11) . . . . ?
C60' C61' C70' C43' 146.4(12) . . . . ?
C62' C61' C70' C43' -3.0(13) . . . . ?

_refine_diff_density_max         2.238
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.128
_shelxl_version_number           2014-3
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LPH005C76PXyl-b
_database_code_depnum_ccdc_archive 'CCDC 1515647'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_LPH005C76PXyl-b     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          21 Note  
RESPONSE: The long axis provoked that some reflections were blocked by the
beam stopper.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C254 H249 N12 O12 Zn2'
_chemical_formula_weight         3792.38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   P-1
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5655(4)
_cell_length_b                   29.3398(6)
_cell_length_c                   31.6215(9)
_cell_angle_alpha                65.535(2)
_cell_angle_beta                 88.865(2)
_cell_angle_gamma                84.862(2)
_cell_volume                     10566.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27229
_cell_measurement_theta_min      2.1300
_cell_measurement_theta_max      30.1730

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             4026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.292
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   
; 
 CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            99894
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         30.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             52965
_reflns_number_gt                33139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+4.0928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         52965
_refine_ls_number_parameters     2953
_refine_ls_number_restraints     1052
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1305(2) 0.77287(10) 0.84216(9) 0.0196(5) Uani 1 1 d . . . . .
C2 C 1.2095(2) 0.73776(11) 0.83556(10) 0.0256(6) Uani 1 1 d . . . . .
H2 H 1.2725 0.7457 0.8179 0.031 Uiso 1 1 calc R U . . .
C3 C 1.1768(2) 0.69171(11) 0.85922(10) 0.0253(6) Uani 1 1 d . . . . .
H3 H 1.2129 0.6608 0.8616 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0765(2) 0.69787(10) 0.88034(9) 0.0189(5) Uani 1 1 d . . . . .
C5 C 1.0156(2) 0.65842(9) 0.90723(9) 0.0187(5) Uani 1 1 d . . . . .
C6 C 1.0664(2) 0.60615(10) 0.92126(9) 0.0212(6) Uani 1 1 d . . . . .
C7 C 1.1589(2) 0.59116(11) 0.94911(11) 0.0291(7) Uani 1 1 d . . . . .
H7 H 1.1909 0.6150 0.9568 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2044(2) 0.54215(11) 0.96571(11) 0.0314(7) Uani 1 1 d . . . . .
H8 H 1.2673 0.5325 0.9846 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1583(2) 0.50708(11) 0.95484(10) 0.0266(6) Uani 1 1 d . . . . .
H9 H 1.1889 0.4733 0.9665 0.032 Uiso 1 1 calc R U . . .
C10 C 1.0667(2) 0.52182(10) 0.92666(9) 0.0227(6) Uani 1 1 d . . . . .
C11 C 1.0219(2) 0.57137(10) 0.90954(9) 0.0223(6) Uani 1 1 d . . . . .
H11 H 0.9604 0.5814 0.8897 0.027 Uiso 1 1 calc R U . . .
C12 C 0.9116(2) 0.66454(10) 0.92244(9) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.8443(2) 0.62471(10) 0.94661(9) 0.0222(6) Uani 1 1 d . . . . .
H13 H 0.8633 0.5898 0.9560 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7489(2) 0.64605(10) 0.95355(9) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.6883 0.6292 0.9682 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7581(2) 0.69960(10) 0.93416(9) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.6762(2) 0.73507(10) 0.93452(9) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.5716(2) 0.71599(10) 0.95526(10) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.4926(2) 0.71289(11) 0.92651(11) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.3964(3) 0.69544(13) 0.94647(13) 0.0386(8) Uani 1 1 d . . . . .
H19 H 0.3414 0.6935 0.9273 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3782(3) 0.68072(13) 0.99371(14) 0.0436(9) Uani 1 1 d . . . . .
C21 C 0.4568(3) 0.68465(12) 1.02109(12) 0.0397(9) Uani 1 1 d . . . . .
H21 H 0.4448 0.6750 1.0533 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5539(3) 0.70248(11) 1.00257(11) 0.0303(7) Uani 1 1 d . . . . .
C23 C 0.5094(3) 0.72837(13) 0.87533(11) 0.0371(8) Uani 1 1 d . . . . .
H23A H 0.4509 0.7181 0.8622 0.056 Uiso 1 1 calc R U . . .
H23B H 0.5775 0.7121 0.8707 0.056 Uiso 1 1 calc R U . . .
H23C H 0.5108 0.7650 0.8598 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2758(3) 0.65832(17) 1.01518(16) 0.0624(13) Uani 1 1 d . . . . .
H24A H 0.2664 0.6601 1.0453 0.094 Uiso 1 1 calc R U . . .
H24B H 0.2797 0.6231 1.0195 0.094 Uiso 1 1 calc R U . . .
H24C H 0.2150 0.6773 0.9946 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6372(3) 0.70684(13) 1.03327(11) 0.0394(8) Uani 1 1 d . . . . .
H25A H 0.6107 0.6957 1.0650 0.059 Uiso 1 1 calc R U . . .
H25B H 0.6536 0.7419 1.0218 0.059 Uiso 1 1 calc R U . . .
H25C H 0.7021 0.6857 1.0331 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6832(2) 0.78669(10) 0.91688(9) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.5974(2) 0.82260(11) 0.91708(10) 0.0252(6) Uani 1 1 d . . . . .
H27 H 0.5283 0.8153 0.9294 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6336(2) 0.86864(11) 0.89643(10) 0.0265(6) Uani 1 1 d . . . . .
H28 H 0.5947 0.8998 0.8913 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7426(2) 0.86145(10) 0.88360(9) 0.0215(6) Uani 1 1 d . . . . .
C30 C 0.8085(2) 0.90001(10) 0.86115(10) 0.0235(6) Uani 1 1 d . . . . .
C31 C 0.7654(6) 0.95291(17) 0.85361(16) 0.0203(9) Uani 0.6 1 d D U P A 1
C32 C 0.7631(5) 0.97212(18) 0.8863(2) 0.0275(11) Uani 0.6 1 d D U P A 1
H32 H 0.7900 0.9520 0.9169 0.033 Uiso 0.6 1 calc R U P A 1
C33 C 0.7205(4) 1.02173(18) 0.87427(19) 0.0296(11) Uani 0.6 1 d D U P A 1
H33 H 0.7190 1.0355 0.8967 0.035 Uiso 0.6 1 calc R U P A 1
C34 C 0.6805(4) 1.05086(19) 0.82971(19) 0.0258(11) Uani 0.6 1 d D U P A 1
H34 H 0.6528 1.0847 0.8216 0.031 Uiso 0.6 1 calc R U P A 1
C35 C 0.6809(4) 1.03087(17) 0.79724(18) 0.0211(10) Uani 0.6 1 d D U P A 1
C36 C 0.7231(4) 0.98244(16) 0.80898(17) 0.0214(10) Uani 0.6 1 d D U P A 1
H36 H 0.7237 0.9687 0.7865 0.026 Uiso 0.6 1 calc R U P A 1
O2 O 0.6374(3) 1.06206(11) 0.75412(11) 0.0245(7) Uani 0.6 1 d D U P A 1
C57 C 0.6397(5) 1.0414(2) 0.72087(19) 0.0260(13) Uani 0.6 1 d D U P A 1
H57A H 0.6045 1.0097 0.7334 0.031 Uiso 0.6 1 calc R U P A 1
H57B H 0.7147 1.0338 0.7140 0.031 Uiso 0.6 1 calc R U P A 1
C58 C 0.5822(4) 1.07859(16) 0.67666(15) 0.0237(9) Uani 0.6 1 d D U P A 1
H58A H 0.6102 1.1119 0.6670 0.028 Uiso 0.6 1 calc R U P A 1
H58B H 0.5050 1.0823 0.6827 0.028 Uiso 0.6 1 calc R U P A 1
C59 C 0.5974(5) 1.0610(2) 0.63749(17) 0.0314(12) Uani 0.6 1 d D U P A 1
H59A H 0.6736 1.0611 0.6288 0.038 Uiso 0.6 1 calc R U P A 1
H59B H 0.5770 1.0262 0.6483 0.038 Uiso 0.6 1 calc R U P A 1
C60 C 0.5307(8) 1.0947(3) 0.5964(2) 0.0476(19) Uani 0.6 1 d D U P A 1
H60A H 0.5436 1.1298 0.5896 0.057 Uiso 0.6 1 calc R U P A 1
H60B H 0.4547 1.0908 0.6049 0.057 Uiso 0.6 1 calc R U P A 1
C61 C 0.5476(8) 1.0868(3) 0.5519(2) 0.0442(13) Uani 0.6 1 d D U P A 1
H61C H 0.4944 1.1096 0.5281 0.053 Uiso 0.6 1 calc R U P A 1
H61D H 0.6195 1.0964 0.5400 0.053 Uiso 0.6 1 calc R U P A 1
C62 C 0.5378(9) 1.0332(3) 0.5579(4) 0.0489(13) Uani 0.6 1 d D U P A 1
H62C H 0.5536 1.0302 0.5284 0.059 Uiso 0.6 1 calc R U P A 1
H62D H 0.5896 1.0098 0.5820 0.059 Uiso 0.6 1 calc R U P A 1
O4 O 0.4332(10) 1.0212(5) 0.5714(5) 0.0513(19) Uani 0.6 1 d D . P A 1
C31' C 0.7577(10) 0.9528(3) 0.8391(2) 0.0203(9) Uani 0.4 1 d D U P A 2
C32' C 0.7372(7) 0.9789(2) 0.8659(3) 0.0331(18) Uani 0.4 1 d D U P A 2
H32' H 0.7513 0.9631 0.8984 0.040 Uiso 0.4 1 calc R U P A 2
C33' C 0.6948(8) 1.0292(3) 0.8447(3) 0.038(2) Uani 0.4 1 d D U P A 2
H33' H 0.6796 1.0478 0.8629 0.045 Uiso 0.4 1 calc R U P A 2
C34' C 0.6753(9) 1.0516(3) 0.7973(3) 0.041(2) Uani 0.4 1 d D U P A 2
H34' H 0.6478 1.0859 0.7831 0.050 Uiso 0.4 1 calc R U P A 2
C35' C 0.6948(7) 1.0254(3) 0.7703(2) 0.0415(17) Uani 0.4 1 d D U P A 2
C36' C 0.7352(7) 0.9760(2) 0.7914(2) 0.0317(17) Uani 0.4 1 d D U P A 2
H36' H 0.7480 0.9573 0.7732 0.038 Uiso 0.4 1 calc R U P A 2
O2' O 0.6758(7) 1.0511(3) 0.7229(2) 0.059(2) Uani 0.4 1 d D U P A 2
C57' C 0.7090(8) 1.0260(3) 0.6947(3) 0.061(2) Uani 0.4 1 d D U P A 2
H57C H 0.6812 0.9925 0.7070 0.073 Uiso 0.4 1 calc R U P A 2
H57D H 0.7880 1.0212 0.6950 0.073 Uiso 0.4 1 calc R U P A 2
C58' C 0.6677(8) 1.0568(4) 0.6452(3) 0.070(3) Uani 0.4 1 d D U P A 2
H58C H 0.7000 1.0414 0.6249 0.083 Uiso 0.4 1 calc R U P A 2
H58D H 0.6910 1.0911 0.6343 0.083 Uiso 0.4 1 calc R U P A 2
C59' C 0.5465(8) 1.0605(5) 0.6405(3) 0.062(3) Uani 0.4 1 d D U P A 2
H59C H 0.5225 1.0266 0.6491 0.074 Uiso 0.4 1 calc R U P A 2
H59D H 0.5130 1.0745 0.6616 0.074 Uiso 0.4 1 calc R U P A 2
C60' C 0.5132(12) 1.0935(5) 0.5916(4) 0.055(3) Uani 0.4 1 d D U P A 2
H60C H 0.5307 1.1282 0.5846 0.066 Uiso 0.4 1 calc R U P A 2
H60D H 0.4347 1.0944 0.5887 0.066 Uiso 0.4 1 calc R U P A 2
C61' C 0.5660(12) 1.0770(4) 0.5554(3) 0.0442(13) Uani 0.4 1 d D U P A 2
H61A H 0.5401 1.1008 0.5239 0.053 Uiso 0.4 1 calc R U P A 2
H61B H 0.6444 1.0780 0.5568 0.053 Uiso 0.4 1 calc R U P A 2
C62' C 0.5410(14) 1.0240(5) 0.5638(6) 0.0489(13) Uani 0.4 1 d D U P A 2
H62A H 0.5736 1.0144 0.5395 0.059 Uiso 0.4 1 calc R U P A 2
H62B H 0.5698 0.9994 0.5945 0.059 Uiso 0.4 1 calc R U P A 2
O4' O 0.4291(15) 1.0244(8) 0.5622(8) 0.0513(19) Uani 0.4 1 d D U P A 2
C37 C 0.9134(2) 0.89361(10) 0.84695(9) 0.0201(5) Uani 1 1 d . . . . .
C38 C 0.9804(2) 0.93345(10) 0.82377(10) 0.0237(6) Uani 1 1 d . . . . .
H38 H 0.9637 0.9680 0.8171 0.028 Uiso 1 1 calc R U . . .
C39 C 1.0721(2) 0.91270(10) 0.81314(10) 0.0230(6) Uani 1 1 d . . . . .
H39 H 1.1316 0.9299 0.7976 0.028 Uiso 1 1 calc R U . . .
C40 C 1.0619(2) 0.85967(10) 0.82983(9) 0.0189(5) Uani 1 1 d . . . . .
C41 C 1.1387(2) 0.82488(10) 0.82459(9) 0.0210(6) Uani 1 1 d . . . . .
C42 C 1.2359(2) 0.84578(10) 0.79783(11) 0.0260(6) Uani 1 1 d . . . . .
C43 C 1.3194(2) 0.85631(11) 0.82021(11) 0.0299(7) Uani 1 1 d . . . . .
C44 C 1.4054(2) 0.87936(11) 0.79374(13) 0.0360(8) Uani 1 1 d . . . . .
H44 H 1.4628 0.8862 0.8087 0.043 Uiso 1 1 calc R U . . .
C45 C 1.4095(3) 0.89250(11) 0.74643(13) 0.0390(8) Uani 1 1 d . . . . .
C46 C 1.3277(3) 0.88052(11) 0.72549(12) 0.0336(7) Uani 1 1 d . . . . .
H46 H 1.3310 0.8883 0.6932 0.040 Uiso 1 1 calc R U . . .
C47 C 1.2403(2) 0.85728(11) 0.75049(11) 0.0290(7) Uani 1 1 d . . . . .
C48 C 1.3161(3) 0.84374(13) 0.87147(12) 0.0373(8) Uani 1 1 d . . . . .
H48A H 1.3820 0.8525 0.8812 0.056 Uiso 1 1 calc R U . . .
H48B H 1.3095 0.8077 0.8888 0.056 Uiso 1 1 calc R U . . .
H48C H 1.2546 0.8629 0.8778 0.056 Uiso 1 1 calc R U . . .
C49 C 1.5001(3) 0.92036(13) 0.71858(15) 0.0528(11) Uani 1 1 d . . . . .
H49A H 1.5473 0.8978 0.7093 0.079 Uiso 1 1 calc R U . . .
H49B H 1.5407 0.9323 0.7375 0.079 Uiso 1 1 calc R U . . .
H49C H 1.4713 0.9492 0.6908 0.079 Uiso 1 1 calc R U . . .
C50 C 1.1521(3) 0.84549(13) 0.72613(11) 0.0352(7) Uani 1 1 d . . . . .
H50A H 1.1561 0.8653 0.6925 0.053 Uiso 1 1 calc R U . . .
H50B H 1.0828 0.8539 0.7371 0.053 Uiso 1 1 calc R U . . .
H50C H 1.1600 0.8096 0.7328 0.053 Uiso 1 1 calc R U . . .
C51 C 1.0311(3) 0.43765(11) 0.94476(11) 0.0329(7) Uani 1 1 d . . . . .
H51A H 1.0182 0.4330 0.9772 0.040 Uiso 1 1 calc R U . . .
H51B H 1.1054 0.4243 0.9429 0.040 Uiso 1 1 calc R U . . .
C52 C 0.9542(3) 0.41009(11) 0.93054(11) 0.0330(7) Uani 1 1 d . . . . .
H52A H 0.8816 0.4272 0.9279 0.040 Uiso 1 1 calc R U . . .
H52B H 0.9533 0.3756 0.9552 0.040 Uiso 1 1 calc R U . . .
C53 C 0.9809(3) 0.40690(12) 0.88521(11) 0.0341(7) Uani 1 1 d . . . . .
H53A H 1.0533 0.3895 0.8878 0.041 Uiso 1 1 calc R U . . .
H53B H 0.9818 0.4413 0.8604 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9003(3) 0.37854(12) 0.87156(12) 0.0360(7) Uani 1 1 d . . . . .
H54A H 0.9303 0.3708 0.8458 0.043 Uiso 1 1 calc R U . . .
H54B H 0.8921 0.3462 0.8984 0.043 Uiso 1 1 calc R U . . .
C55 C 0.7905(2) 0.40659(11) 0.85654(11) 0.0319(7) Uani 1 1 d . . . . .
H55A H 0.7409 0.3832 0.8544 0.038 Uiso 1 1 calc R U . . .
H55B H 0.7636 0.4177 0.8807 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7896(3) 0.45180(11) 0.81044(10) 0.0299(7) Uani 1 1 d . . . . .
H56A H 0.7171 0.4696 0.8031 0.036 Uiso 1 1 calc R U . . .
H56B H 0.8397 0.4755 0.8117 0.036 Uiso 1 1 calc R U . . .
C63 C 0.8183(2) 0.71682(10) 0.59340(9) 0.0199(5) Uani 1 1 d . . . . .
C64 C 0.9074(2) 0.68193(11) 0.59404(10) 0.0252(6) Uani 1 1 d . . . . .
H64 H 0.9751 0.6903 0.5806 0.030 Uiso 1 1 calc R U . . .
C65 C 0.8769(2) 0.63537(11) 0.61720(10) 0.0249(6) Uani 1 1 d . . . . .
H65 H 0.9192 0.6047 0.6234 0.030 Uiso 1 1 calc R U . . .
C66 C 0.7679(2) 0.64064(10) 0.63085(9) 0.0204(6) Uani 1 1 d . . . . .
C67 C 0.7056(2) 0.60121(10) 0.65503(9) 0.0196(5) Uani 1 1 d . . . . .
C68 C 0.7553(2) 0.54871(10) 0.66847(10) 0.0223(6) Uani 1 1 d . . . . .
C69 C 0.7853(2) 0.52984(11) 0.63616(11) 0.0298(7) Uani 1 1 d . . . . .
H69 H 0.7771 0.5507 0.6039 0.036 Uiso 1 1 calc R U . . .
C70 C 0.8277(3) 0.48002(12) 0.65116(12) 0.0361(8) Uani 1 1 d . . . . .
H70 H 0.8487 0.4672 0.6289 0.043 Uiso 1 1 calc R U . . .
C71 C 0.8394(3) 0.44927(12) 0.69762(11) 0.0352(7) Uani 1 1 d . . . . .
H71 H 0.8677 0.4153 0.7074 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8101(2) 0.46788(11) 0.73002(10) 0.0290(7) Uani 1 1 d . . . . .
C73 C 0.7702(2) 0.51756(10) 0.71584(10) 0.0245(6) Uani 1 1 d . . . . .
H73 H 0.7530 0.5306 0.7383 0.029 Uiso 1 1 calc R U . . .
C74 C 0.6009(2) 0.60649(10) 0.66971(9) 0.0182(5) Uani 1 1 d . . . . .
C75 C 0.5346(2) 0.56579(10) 0.69312(9) 0.0221(6) Uani 1 1 d . . . . .
H75 H 0.5533 0.5312 0.7006 0.026 Uiso 1 1 calc R U . . .
C76 C 0.4410(2) 0.58620(10) 0.70232(9) 0.0223(6) Uani 1 1 d . . . . .
H76 H 0.3817 0.5686 0.7176 0.027 Uiso 1 1 calc R U . . .
C77 C 0.4483(2) 0.63953(10) 0.68468(9) 0.0185(5) Uani 1 1 d . . . . .
C78 C 0.3672(2) 0.67413(10) 0.68758(9) 0.0178(5) Uani 1 1 d . . . . .
C79 C 0.2690(2) 0.65295(10) 0.71294(9) 0.0212(6) Uani 1 1 d . . . . .
C80 C 0.2616(2) 0.63840(10) 0.76060(9) 0.0214(6) Uani 1 1 d . . . . .
C81 C 0.1724(2) 0.61525(10) 0.78350(10) 0.0243(6) Uani 1 1 d . . . . .
H81 H 0.1672 0.6055 0.8160 0.029 Uiso 1 1 calc R U . . .
C82 C 0.0906(2) 0.60603(10) 0.75983(10) 0.0243(6) Uani 1 1 d . . . . .
C83 C 0.0980(2) 0.62240(11) 0.71225(10) 0.0249(6) Uani 1 1 d . . . . .
H83 H 0.0414 0.6175 0.6955 0.030 Uiso 1 1 calc R U . . .
C84 C 0.1850(2) 0.64570(11) 0.68812(10) 0.0229(6) Uani 1 1 d . . . . .
C85 C 0.3493(2) 0.64757(12) 0.78728(10) 0.0278(6) Uani 1 1 d . . . . .
H85A H 0.3369 0.6304 0.8207 0.042 Uiso 1 1 calc R U . . .
H85B H 0.3495 0.6838 0.7785 0.042 Uiso 1 1 calc R U . . .
H85C H 0.4184 0.6345 0.7800 0.042 Uiso 1 1 calc R U . . .
C86 C -0.0020(2) 0.57844(12) 0.78585(11) 0.0324(7) Uani 1 1 d . . . . .
H86A H -0.0398 0.5664 0.7662 0.049 Uiso 1 1 calc R U . . .
H86B H -0.0511 0.6012 0.7942 0.049 Uiso 1 1 calc R U . . .
H86C H 0.0246 0.5497 0.8142 0.049 Uiso 1 1 calc R U . . .
C87 C 0.1907(2) 0.66292(13) 0.63617(10) 0.0314(7) Uani 1 1 d . . . . .
H87A H 0.1335 0.6494 0.6254 0.047 Uiso 1 1 calc R U . . .
H87B H 0.2601 0.6508 0.6282 0.047 Uiso 1 1 calc R U . . .
H87C H 0.1820 0.6997 0.6211 0.047 Uiso 1 1 calc R U . . .
C88 C 0.3705(2) 0.72619(10) 0.66840(9) 0.0193(5) Uani 1 1 d . . . . .
C89 C 0.2874(2) 0.76123(11) 0.67262(10) 0.0239(6) Uani 1 1 d . . . . .
H89 H 0.2243 0.7529 0.6902 0.029 Uiso 1 1 calc R U . . .
C90 C 0.3154(2) 0.80757(11) 0.64721(10) 0.0248(6) Uani 1 1 d . . . . .
H90 H 0.2760 0.8382 0.6434 0.030 Uiso 1 1 calc R U . . .
C91 C 0.4170(2) 0.80234(10) 0.62652(9) 0.0206(6) Uani 1 1 d . . . . .
C92 C 0.4729(2) 0.84247(10) 0.59658(9) 0.0197(5) Uani 1 1 d . . . . .
C93 C 0.4145(2) 0.89361(10) 0.57856(10) 0.0247(6) Uani 1 1 d . . . . .
C94 C 0.3182(2) 0.90223(11) 0.55457(11) 0.0302(7) Uani 1 1 d . . . . .
H94 H 0.2904 0.8752 0.5505 0.036 Uiso 1 1 calc R U . . .
C95 C 0.2614(3) 0.94929(13) 0.53633(12) 0.0403(8) Uani 1 1 d . . . . .
H95 H 0.1953 0.9541 0.5203 0.048 Uiso 1 1 calc R U . . .
C96 C 0.3008(3) 0.98858(13) 0.54144(12) 0.0422(9) Uani 1 1 d . . . . .
H96 H 0.2622 1.0208 0.5291 0.051 Uiso 1 1 calc R U . . .
C97 C 0.3967(3) 0.98132(12) 0.56453(13) 0.0407(9) Uani 1 1 d . . . . .
C98 C 0.4547(3) 0.93335(12) 0.58400(12) 0.0352(8) Uani 1 1 d . . . . .
H98 H 0.5201 0.9285 0.6005 0.042 Uiso 1 1 calc R U . . .
C99 C 0.5769(2) 0.83714(10) 0.58103(9) 0.0193(5) Uani 1 1 d . . . . .
C100 C 0.6364(2) 0.87781(11) 0.55094(10) 0.0260(6) Uani 1 1 d . . . . .
H100 H 0.6121 0.9125 0.5376 0.031 Uiso 1 1 calc R U . . .
C101 C 0.7335(2) 0.85718(11) 0.54526(10) 0.0270(6) Uani 1 1 d . . . . .
H101 H 0.7904 0.8748 0.5276 0.032 Uiso 1 1 calc R U . . .
C102 C 0.7343(2) 0.80366(10) 0.57102(9) 0.0199(5) Uani 1 1 d . . . . .
C103 C 0.8189(2) 0.76901(10) 0.57181(9) 0.0216(6) Uani 1 1 d . . . . .
C104 C 0.9166(2) 0.79022(11) 0.54616(10) 0.0275(6) Uani 1 1 d . . . . .
C105 C 0.9207(3) 0.80397(11) 0.49816(11) 0.0356(8) Uani 1 1 d . . . . .
C106 C 1.0087(3) 0.82654(13) 0.47370(13) 0.0402(8) Uani 1 1 d . . . . .
H106 H 1.0107 0.8365 0.4410 0.048 Uiso 1 1 calc R U . . .
C107 C 1.0914(3) 0.83447(14) 0.49578(13) 0.0449(9) Uani 1 1 d . . . . .
C108 C 1.0884(3) 0.81882(14) 0.54403(14) 0.0458(9) Uani 1 1 d . . . . .
H108 H 1.1478 0.8234 0.5595 0.055 Uiso 1 1 calc R U . . .
C109 C 1.0013(3) 0.79665(12) 0.57033(12) 0.0363(8) Uani 1 1 d . . . . .
C110 C 0.8308(3) 0.79582(14) 0.47232(11) 0.0435(9) Uani 1 1 d . . . . .
H11A H 0.8531 0.8020 0.4407 0.065 Uiso 1 1 calc R U . . .
H11B H 0.7685 0.8190 0.4710 0.065 Uiso 1 1 calc R U . . .
H11C H 0.8120 0.7611 0.4884 0.065 Uiso 1 1 calc R U . . .
C111 C 1.1845(3) 0.86140(16) 0.46886(15) 0.0574(12) Uani 1 1 d . . . . .
H11D H 1.2517 0.8419 0.4833 0.086 Uiso 1 1 calc R U . . .
H11E H 1.1824 0.8947 0.4692 0.086 Uiso 1 1 calc R U . . .
H11F H 1.1797 0.8651 0.4367 0.086 Uiso 1 1 calc R U . . .
C112 C 0.9983(3) 0.78107(14) 0.62194(13) 0.0440(9) Uani 1 1 d . . . . .
H11G H 1.0574 0.7945 0.6316 0.066 Uiso 1 1 calc R U . . .
H11H H 1.0052 0.7443 0.6379 0.066 Uiso 1 1 calc R U . . .
H11I H 0.9303 0.7943 0.6300 0.066 Uiso 1 1 calc R U . . .
C113 C 0.4655(2) 0.68610(11) 0.55660(10) 0.0278(6) Uani 1 1 d . . . . .
H113 H 0.4521 0.6593 0.5854 0.033 Uiso 1 1 calc R U . . .
C114 C 0.4253(3) 0.68585(12) 0.51621(10) 0.0301(7) Uani 1 1 d . . . . .
H114 H 0.3845 0.6596 0.5173 0.036 Uiso 1 1 calc R U . . .
C115 C 0.4457(2) 0.72421(10) 0.47467(9) 0.0219(6) Uani 1 1 d . . . . .
C116 C 0.5083(2) 0.76069(12) 0.47416(10) 0.0294(7) Uani 1 1 d . . . . .
H116 H 0.5265 0.7867 0.4456 0.035 Uiso 1 1 calc R U . . .
C117 C 0.5441(2) 0.75863(11) 0.51600(10) 0.0291(7) Uani 1 1 d . . . . .
H117 H 0.5859 0.7842 0.5157 0.035 Uiso 1 1 calc R U . . .
C118 C 0.3397(2) 0.77097(10) 0.40387(9) 0.0229(6) Uani 1 1 d . . . . .
C119 C 0.2942(2) 0.77257(10) 0.36058(9) 0.0196(5) Uani 1 1 d . . . . .
C120 C 0.2327(2) 0.81450(10) 0.33250(9) 0.0214(6) Uani 1 1 d . . . . .
H120 H 0.2222 0.8425 0.3404 0.026 Uiso 1 1 calc R U . . .
C121 C 0.1846(2) 0.81657(10) 0.29211(9) 0.0206(6) Uani 1 1 d . . . . .
C122 C 0.1996(2) 0.77672(10) 0.27871(8) 0.0176(5) Uani 1 1 d . . . . .
C123 C 0.2769(2) 0.73615(10) 0.30485(9) 0.0173(5) Uani 1 1 d . . . . .
C124 C 0.3147(2) 0.69897(10) 0.28829(9) 0.0189(5) Uani 1 1 d . . . . .
C125 C 0.3712(2) 0.65517(10) 0.31979(9) 0.0215(6) Uani 1 1 d . . . . .
C126 C 0.4055(2) 0.65087(10) 0.36319(10) 0.0233(6) Uani 1 1 d . . . . .
H126 H 0.4443 0.6208 0.3839 0.028 Uiso 1 1 calc R U . . .
C127 C 0.3834(2) 0.68991(10) 0.37608(9) 0.0214(6) Uani 1 1 d . . . . .
C128 C 0.4263(2) 0.68493(10) 0.42090(10) 0.0248(6) Uani 1 1 d . . . . .
C129 C 0.3182(2) 0.73290(10) 0.34726(9) 0.0181(5) Uani 1 1 d . . . . .
C130 C 0.0617(2) 0.88529(10) 0.28438(9) 0.0188(5) Uani 1 1 d . . . . .
C131 C -0.0061(2) 0.85932(10) 0.31895(10) 0.0264(6) Uani 1 1 d . . . . .
H131 H -0.0051 0.8238 0.3302 0.032 Uiso 1 1 calc R U . . .
C132 C -0.0761(2) 0.88557(11) 0.33720(10) 0.0269(6) Uani 1 1 d . . . . .
H132 H -0.1224 0.8675 0.3612 0.032 Uiso 1 1 calc R U . . .
C133 C -0.0804(2) 0.93701(11) 0.32163(9) 0.0247(6) Uani 1 1 d . . . . .
C134 C -0.0103(3) 0.96174(11) 0.28674(11) 0.0329(7) Uani 1 1 d . . . . .
H134 H -0.0110 0.9973 0.2752 0.040 Uiso 1 1 calc R U . . .
C135 C 0.0609(2) 0.93618(11) 0.26817(10) 0.0279(6) Uani 1 1 d . . . . .
H135 H 0.1083 0.9539 0.2445 0.033 Uiso 1 1 calc R U . . .
C136 C -0.1616(3) 0.96545(12) 0.34071(11) 0.0356(8) Uani 1 1 d . . . . .
C137 C -0.1227(3) 1.01468(13) 0.33638(13) 0.0442(9) Uani 1 1 d . . . . .
H13A H -0.1742 1.0309 0.3507 0.066 Uiso 1 1 calc R U . . .
H13B H -0.1158 1.0369 0.3035 0.066 Uiso 1 1 calc R U . . .
H13C H -0.0531 1.0081 0.3522 0.066 Uiso 1 1 calc R U . . .
C138 C -0.1802(4) 0.93439(15) 0.39221(15) 0.0767(16) Uani 1 1 d . . . . .
H13D H -0.2251 0.9548 0.4047 0.115 Uiso 1 1 calc R U . . .
H13E H -0.1114 0.9238 0.4090 0.115 Uiso 1 1 calc R U . . .
H13F H -0.2160 0.9047 0.3959 0.115 Uiso 1 1 calc R U . . .
C139 C -0.2653(3) 0.97692(17) 0.31278(19) 0.0684(14) Uani 1 1 d . . . . .
H13G H -0.3183 0.9953 0.3244 0.103 Uiso 1 1 calc R U . . .
H13H H -0.2924 0.9454 0.3160 0.103 Uiso 1 1 calc R U . . .
H13I H -0.2522 0.9974 0.2800 0.103 Uiso 1 1 calc R U . . .
C140 C 0.4814(2) 0.58310(10) 0.32686(10) 0.0258(6) Uani 1 1 d . . . . .
C141 C 0.4738(3) 0.53306(12) 0.35216(12) 0.0417(8) Uani 1 1 d . . . . .
H141 H 0.4059 0.5200 0.3583 0.050 Uiso 1 1 calc R U . . .
C142 C 0.5678(3) 0.50111(13) 0.36901(14) 0.0497(10) Uani 1 1 d . . . . .
H142 H 0.5627 0.4662 0.3867 0.060 Uiso 1 1 calc R U . . .
C143 C 0.6680(3) 0.51925(12) 0.36041(12) 0.0405(8) Uani 1 1 d . . . . .
C144 C 0.6717(3) 0.57037(13) 0.33416(11) 0.0394(8) Uani 1 1 d . . . . .
H144 H 0.7392 0.5838 0.3274 0.047 Uiso 1 1 calc R U . . .
C145 C 0.5801(3) 0.60211(12) 0.31768(11) 0.0347(7) Uani 1 1 d . . . . .
H145 H 0.5847 0.6371 0.3000 0.042 Uiso 1 1 calc R U . . .
C146 C 0.7716(3) 0.48499(15) 0.37788(15) 0.0550(11) Uani 1 1 d . . . . .
C147 C 0.8388(9) 0.5059(4) 0.4028(3) 0.048(2) Uani 0.5 1 d . U P B 1
H14A H 0.9061 0.4846 0.4132 0.071 Uiso 0.5 1 calc R U P B 1
H14B H 0.8004 0.5068 0.4297 0.071 Uiso 0.5 1 calc R U P B 1
H14C H 0.8541 0.5400 0.3817 0.071 Uiso 0.5 1 calc R U P B 1
C148 C 0.7693(13) 0.4416(6) 0.4142(6) 0.073(6) Uani 0.5 1 d . U P B 1
H14D H 0.8424 0.4259 0.4230 0.110 Uiso 0.5 1 calc R U P B 1
H14E H 0.7273 0.4195 0.4065 0.110 Uiso 0.5 1 calc R U P B 1
H14F H 0.7366 0.4472 0.4403 0.110 Uiso 0.5 1 calc R U P B 1
C149 C 0.824(2) 0.4794(9) 0.3343(9) 0.101(8) Uani 0.5 1 d . U P B 1
H14G H 0.8849 0.4538 0.3446 0.151 Uiso 0.5 1 calc R U P B 1
H14H H 0.8489 0.5117 0.3131 0.151 Uiso 0.5 1 calc R U P B 1
H14I H 0.7712 0.4694 0.3182 0.151 Uiso 0.5 1 calc R U P B 1
C247 C 0.8684(12) 0.5176(6) 0.3838(6) 0.098(5) Uani 0.5 1 d . U P B 2
H14J H 0.9355 0.4959 0.3928 0.146 Uiso 0.5 1 calc R U P B 2
H14K H 0.8490 0.5296 0.4078 0.146 Uiso 0.5 1 calc R U P B 2
H14L H 0.8774 0.5464 0.3542 0.146 Uiso 0.5 1 calc R U P B 2
C248 C 0.7409(11) 0.4304(4) 0.4173(4) 0.042(3) Uani 0.5 1 d . U P B 2
H14M H 0.8053 0.4068 0.4267 0.062 Uiso 0.5 1 calc R U P B 2
H14N H 0.6877 0.4171 0.4043 0.062 Uiso 0.5 1 calc R U P B 2
H14O H 0.7116 0.4348 0.4445 0.062 Uiso 0.5 1 calc R U P B 2
C249 C 0.8194(11) 0.4743(5) 0.3386(5) 0.032(3) Uani 0.5 1 d . U P B 2
H14P H 0.8866 0.4530 0.3492 0.049 Uiso 0.5 1 calc R U P B 2
H14Q H 0.8333 0.5060 0.3127 0.049 Uiso 0.5 1 calc R U P B 2
H14R H 0.7694 0.4570 0.3284 0.049 Uiso 0.5 1 calc R U P B 2
C150 C 0.1458(2) 0.77452(10) 0.23907(9) 0.0193(5) Uani 1 1 d . . . . .
C151 C 0.0457(2) 0.79877(10) 0.22018(9) 0.0219(6) Uani 1 1 d . . . . .
C152 C 0.0109(2) 0.80312(11) 0.17698(9) 0.0231(6) Uani 1 1 d . . . . .
H152 H -0.0561 0.8209 0.1645 0.028 Uiso 1 1 calc R U . . .
C153 C 0.0727(2) 0.78200(10) 0.15243(9) 0.0215(6) Uani 1 1 d . . . . .
C154 C 0.0379(2) 0.79086(11) 0.10517(9) 0.0228(6) Uani 1 1 d . . . . .
C155 C 0.1987(2) 0.73640(10) 0.10091(9) 0.0247(6) Uani 1 1 d . . . . .
C156 C 0.2301(2) 0.72861(10) 0.14830(9) 0.0207(6) Uani 1 1 d . . . . .
C157 C 0.3235(2) 0.70111(10) 0.16702(9) 0.0235(6) Uani 1 1 d . . . . .
H157 H 0.3678 0.6877 0.1494 0.028 Uiso 1 1 calc R U . . .
C158 C 0.3549(2) 0.69239(10) 0.21212(9) 0.0214(6) Uani 1 1 d . . . . .
C159 C 0.2912(2) 0.71063(10) 0.23943(9) 0.0188(5) Uani 1 1 d . . . . .
C160 C 0.2012(2) 0.74549(10) 0.21722(9) 0.0186(5) Uani 1 1 d . . . . .
C161 C 0.1662(2) 0.75164(10) 0.17261(9) 0.0202(6) Uani 1 1 d . . . . .
C162 C -0.0938(2) 0.85725(10) 0.22322(9) 0.0226(6) Uani 1 1 d . . . . .
C163 C -0.1973(2) 0.85523(11) 0.23884(10) 0.0268(6) Uani 1 1 d . . . . .
H163 H -0.2177 0.8262 0.2644 0.032 Uiso 1 1 calc R U . . .
C164 C -0.2716(2) 0.89638(12) 0.21664(11) 0.0320(7) Uani 1 1 d . . . . .
H164 H -0.3431 0.8949 0.2271 0.038 Uiso 1 1 calc R U . . .
C165 C -0.2440(3) 0.93946(11) 0.17962(11) 0.0321(7) Uani 1 1 d . . . . .
C166 C -0.1376(3) 0.94063(12) 0.16619(11) 0.0343(7) Uani 1 1 d . . . . .
H166 H -0.1157 0.9700 0.1416 0.041 Uiso 1 1 calc R U . . .
C167 C -0.0629(2) 0.89985(11) 0.18793(10) 0.0299(7) Uani 1 1 d . . . . .
H167 H 0.0093 0.9015 0.1783 0.036 Uiso 1 1 calc R U . . .
C168 C -0.3307(3) 0.98209(13) 0.15401(13) 0.0416(8) Uani 1 1 d . . . . .
C169 C -0.3912(4) 0.99894(17) 0.18813(16) 0.0680(13) Uani 1 1 d . . . . .
H16A H -0.4501 1.0241 0.1717 0.102 Uiso 1 1 calc R U . . .
H16B H -0.3424 1.0137 0.2017 0.102 Uiso 1 1 calc R U . . .
H16C H -0.4200 0.9699 0.2129 0.102 Uiso 1 1 calc R U . . .
C170 C -0.4079(3) 0.96257(14) 0.12998(14) 0.0514(10) Uani 1 1 d . . . . .
H17A H -0.4643 0.9892 0.1136 0.077 Uiso 1 1 calc R U . . .
H17B H -0.4400 0.9335 0.1533 0.077 Uiso 1 1 calc R U . . .
H17C H -0.3689 0.9525 0.1076 0.077 Uiso 1 1 calc R U . . .
C171 C -0.2833(4) 1.02785(14) 0.11684(16) 0.0650(13) Uani 1 1 d . . . . .
H17D H -0.3410 1.0537 0.1005 0.098 Uiso 1 1 calc R U . . .
H17E H -0.2440 1.0177 0.0946 0.098 Uiso 1 1 calc R U . . .
H17F H -0.2345 1.0413 0.1316 0.098 Uiso 1 1 calc R U . . .
C172 C 0.5006(2) 0.63638(11) 0.21058(9) 0.0232(6) Uani 1 1 d . . . . .
C173 C 0.5939(2) 0.64826(11) 0.18632(10) 0.0263(6) Uani 1 1 d . . . . .
H173 H 0.6247 0.6784 0.1816 0.032 Uiso 1 1 calc R U . . .
C174 C 0.6416(2) 0.61525(11) 0.16896(10) 0.0281(6) Uani 1 1 d . . . . .
H174 H 0.7059 0.6231 0.1522 0.034 Uiso 1 1 calc R U . . .
C175 C 0.5983(2) 0.57098(10) 0.17543(9) 0.0232(6) Uani 1 1 d . . . . .
C176 C 0.5054(2) 0.56013(11) 0.20100(10) 0.0249(6) Uani 1 1 d . . . . .
H176 H 0.4750 0.5297 0.2066 0.030 Uiso 1 1 calc R U . . .
C177 C 0.4561(2) 0.59285(11) 0.21843(10) 0.0260(6) Uani 1 1 d . . . . .
H177 H 0.3923 0.5851 0.2356 0.031 Uiso 1 1 calc R U . . .
C178 C 0.6518(2) 0.53705(11) 0.15377(11) 0.0295(7) Uani 1 1 d . . . . .
C179 C 0.7656(3) 0.51975(14) 0.17263(15) 0.0475(9) Uani 1 1 d . . . . .
H17G H 0.8005 0.4992 0.1577 0.071 Uiso 1 1 calc R U . . .
H17H H 0.7643 0.4998 0.2063 0.071 Uiso 1 1 calc R U . . .
H17I H 0.8053 0.5491 0.1661 0.071 Uiso 1 1 calc R U . . .
C180 C 0.6526(3) 0.56732(12) 0.10046(12) 0.0453(9) Uani 1 1 d . . . . .
H18A H 0.6816 0.5453 0.0859 0.068 Uiso 1 1 calc R U . . .
H18B H 0.6973 0.5953 0.0929 0.068 Uiso 1 1 calc R U . . .
H18C H 0.5795 0.5805 0.0889 0.068 Uiso 1 1 calc R U . . .
C181 C 0.5924(3) 0.49084(11) 0.16335(11) 0.0309(7) Uani 1 1 d . . . . .
H18D H 0.6280 0.4712 0.1476 0.046 Uiso 1 1 calc R U . . .
H18E H 0.5186 0.5014 0.1517 0.046 Uiso 1 1 calc R U . . .
H18F H 0.5925 0.4701 0.1969 0.046 Uiso 1 1 calc R U . . .
C182 C 0.0613(2) 0.76736(11) 0.03978(9) 0.0247(6) Uani 1 1 d . . . . .
C183 C 0.1132(4) 0.7909(2) -0.00035(13) 0.0830(17) Uani 1 1 d . U . . .
H183 H 0.1776 0.8056 -0.0005 0.100 Uiso 1 1 calc DR U . . .
C184 C 0.0701(4) 0.7929(2) -0.04125(13) 0.092(2) Uani 1 1 d . . . . .
H184 H 0.1050 0.8109 -0.0695 0.110 Uiso 1 1 calc R U . . .
C185 C -0.0588(3) 0.74590(12) -0.00383(10) 0.0339(7) Uani 1 1 d . . . . .
H185 H -0.1183 0.7282 -0.0041 0.041 Uiso 1 1 calc R U . . .
C186 C -0.0231(3) 0.74289(12) 0.03843(10) 0.0345(7) Uani 1 1 d . . . . .
H186 H -0.0580 0.7237 0.0663 0.041 Uiso 1 1 calc R U . . .
C1A C 0.7889(3) 0.87583(14) 0.72254(11) 0.0474(10) Uani 1 1 d D . . . .
C2A C 0.7576(3) 0.84609(13) 0.76693(10) 0.0411(8) Uani 1 1 d D . . . .
H2A H 0.7847 0.8510 0.7924 0.049 Uiso 1 1 calc R U . . .
C3A C 0.6884(3) 0.80966(12) 0.77531(10) 0.0412(8) Uani 1 1 d D . . . .
H3A H 0.6693 0.7898 0.8064 0.049 Uiso 1 1 calc R U . . .
C4A C 0.6458(3) 0.80137(12) 0.73893(10) 0.0396(8) Uani 1 1 d D . . . .
C5A C 0.6790(3) 0.83004(14) 0.69482(11) 0.0510(10) Uani 1 1 d D . . . .
H5A H 0.6535 0.8245 0.6694 0.061 Uiso 1 1 calc R U . . .
C6A C 0.7482(3) 0.86656(16) 0.68644(11) 0.0563(11) Uani 1 1 d D . . . .
H6A H 0.7685 0.8858 0.6554 0.068 Uiso 1 1 calc R U . . .
C7A C 0.8617(3) 0.91534(18) 0.71397(14) 0.0779(16) Uani 1 1 d D . . . .
H7AA H 0.9234 0.9100 0.6966 0.117 Uiso 1 1 calc R U . . .
H7AB H 0.8863 0.9140 0.7437 0.117 Uiso 1 1 calc R U . . .
H7AC H 0.8239 0.9483 0.6959 0.117 Uiso 1 1 calc R U . . .
C8A C 0.5658(3) 0.76300(13) 0.74793(14) 0.0559(11) Uani 1 1 d D . . . .
H8AA H 0.5514 0.7595 0.7191 0.084 Uiso 1 1 calc R U . . .
H8AB H 0.4992 0.7741 0.7589 0.084 Uiso 1 1 calc R U . . .
H8AC H 0.5949 0.7305 0.7716 0.084 Uiso 1 1 calc R U . . .
C1B C 0.8672(3) 0.70682(12) 0.76359(11) 0.0362(8) Uani 1 1 d . . . . .
C2B C 0.8309(3) 0.68235(13) 0.80848(12) 0.0410(9) Uani 1 1 d . . . . .
H2B H 0.8553 0.6911 0.8321 0.049 Uiso 1 1 calc R U . . .
C3B C 0.7609(3) 0.64599(13) 0.81987(11) 0.0381(8) Uani 1 1 d . . . . .
H3B H 0.7385 0.6300 0.8511 0.046 Uiso 1 1 calc R U . . .
C4B C 0.7220(2) 0.63205(13) 0.78623(11) 0.0334(7) Uani 1 1 d . . . . .
C5B C 0.7546(3) 0.65787(13) 0.74080(11) 0.0337(7) Uani 1 1 d . . . . .
H5B H 0.7273 0.6505 0.7168 0.040 Uiso 1 1 calc R U . . .
C6B C 0.8258(3) 0.69398(12) 0.73007(11) 0.0358(8) Uani 1 1 d . . . . .
H6B H 0.8471 0.7106 0.6988 0.043 Uiso 1 1 calc R U . . .
C7B C 0.9474(3) 0.74492(14) 0.75200(14) 0.0526(10) Uani 1 1 d . . . . .
H7BA H 1.0089 0.7350 0.7372 0.079 Uiso 1 1 calc R U . . .
H7BB H 0.9711 0.7468 0.7806 0.079 Uiso 1 1 calc R U . . .
H7BC H 0.9145 0.7779 0.7307 0.079 Uiso 1 1 calc R U . . .
C8B C 0.6497(3) 0.59079(15) 0.79833(13) 0.0451(9) Uani 1 1 d . . . . .
H8BA H 0.6174 0.5921 0.7698 0.068 Uiso 1 1 calc R U . . .
H8BB H 0.5933 0.5950 0.8186 0.068 Uiso 1 1 calc R U . . .
H8BC H 0.6910 0.5582 0.8145 0.068 Uiso 1 1 calc R U . . .
C1C C 0.8200(4) 0.59307(19) 0.50665(14) 0.0646(13) Uani 1 1 d . . . . .
C2C C 0.8688(4) 0.5458(2) 0.51392(15) 0.0705(14) Uani 1 1 d . . . . .
H2C H 0.9445 0.5407 0.5136 0.085 Uiso 1 1 calc R U . . .
C3C C 0.8081(3) 0.50611(18) 0.52156(14) 0.0604(12) Uani 1 1 d . . . . .
H3C H 0.8429 0.4743 0.5258 0.072 Uiso 1 1 calc R U . . .
C4C C 0.6993(3) 0.51171(16) 0.52306(14) 0.0573(11) Uani 1 1 d . . . . .
C5C C 0.6488(4) 0.55837(15) 0.51586(15) 0.0610(12) Uani 1 1 d . . . . .
H5C H 0.5731 0.5629 0.5166 0.073 Uiso 1 1 calc R U . . .
C6C C 0.7096(4) 0.59839(17) 0.50748(15) 0.0646(12) Uani 1 1 d . . . . .
H6C H 0.6744 0.6304 0.5022 0.077 Uiso 1 1 calc R U . . .
C7C C 0.8859(5) 0.6348(2) 0.49810(18) 0.099(2) Uani 1 1 d . . . . .
H7CA H 0.8440 0.6613 0.5041 0.148 Uiso 1 1 calc R U . . .
H7CB H 0.9085 0.6484 0.4657 0.148 Uiso 1 1 calc R U . . .
H7CC H 0.9490 0.6226 0.5188 0.148 Uiso 1 1 calc R U . . .
C8C C 0.6326(4) 0.46818(17) 0.53081(18) 0.0763(14) Uani 1 1 d . . . . .
H8CA H 0.5630 0.4740 0.5431 0.114 Uiso 1 1 calc R U . . .
H8CB H 0.6698 0.4368 0.5531 0.114 Uiso 1 1 calc R U . . .
H8CC H 0.6221 0.4657 0.5012 0.114 Uiso 1 1 calc R U . . .
C1D C 0.1144(3) 0.69404(13) 0.44815(12) 0.0403(8) Uani 1 1 d . . . . .
C2D C 0.1588(3) 0.65048(14) 0.44462(14) 0.0495(10) Uani 1 1 d . . . . .
H2D H 0.2066 0.6275 0.4683 0.059 Uiso 1 1 calc R U . . .
C3D C 0.1341(3) 0.64021(14) 0.40711(14) 0.0485(9) Uani 1 1 d . . . . .
H3D H 0.1653 0.6102 0.4056 0.058 Uiso 1 1 calc R U . . .
C4D C 0.0650(3) 0.67261(13) 0.37178(13) 0.0436(9) Uani 1 1 d . . . . .
C5D C 0.0224(3) 0.71622(13) 0.37489(13) 0.0412(8) Uani 1 1 d . . . . .
H5D H -0.0247 0.7393 0.3510 0.049 Uiso 1 1 calc R U . . .
C6D C 0.0472(3) 0.72675(13) 0.41195(13) 0.0433(9) Uani 1 1 d . . . . .
H6D H 0.0174 0.7573 0.4128 0.052 Uiso 1 1 calc R U . . .
C7D C 0.1378(3) 0.70502(15) 0.48925(13) 0.0524(10) Uani 1 1 d . . . . .
H7DA H 0.0705 0.7102 0.5036 0.079 Uiso 1 1 calc R U . . .
H7DB H 0.1758 0.7354 0.4790 0.079 Uiso 1 1 calc R U . . .
H7DC H 0.1823 0.6766 0.5120 0.079 Uiso 1 1 calc R U . . .
C8D C 0.0384(3) 0.66159(15) 0.33088(15) 0.0553(10) Uani 1 1 d . . . . .
H8DA H -0.0050 0.6904 0.3081 0.083 Uiso 1 1 calc R U . . .
H8DB H -0.0016 0.6318 0.3415 0.083 Uiso 1 1 calc R U . . .
H8DC H 0.1047 0.6554 0.3164 0.083 Uiso 1 1 calc R U . . .
C1E C 0.6427(4) 0.75403(18) 0.35350(15) 0.0551(14) Uani 0.75 1 d D . P C 1
C2E C 0.6369(6) 0.72505(19) 0.3287(2) 0.041(2) Uani 0.75 1 d D . P C 1
H2E H 0.6724 0.6921 0.3406 0.050 Uiso 0.75 1 calc R U P C 1
C3E C 0.5811(4) 0.74262(15) 0.28740(15) 0.0488(13) Uani 0.75 1 d D . P C 1
H3E H 0.5799 0.7218 0.2711 0.059 Uiso 0.75 1 calc R U P C 1
C4E C 0.5263(4) 0.79029(15) 0.26869(14) 0.0452(12) Uani 0.75 1 d D . P C 1
C5E C 0.5289(4) 0.81833(16) 0.29426(16) 0.0506(13) Uani 0.75 1 d D . P C 1
H5E H 0.4883 0.8500 0.2837 0.061 Uiso 0.75 1 calc R U P C 1
C6E C 0.5885(9) 0.8019(3) 0.3347(3) 0.062(4) Uani 0.75 1 d D . P C 1
H6E H 0.5928 0.8235 0.3500 0.074 Uiso 0.75 1 calc R U P C 1
C7E C 0.7053(5) 0.7364(3) 0.3969(2) 0.072(2) Uani 0.75 1 d D . P C 1
H7EA H 0.7339 0.7651 0.3996 0.109 Uiso 0.75 1 calc R U P C 1
H7EB H 0.7644 0.7123 0.3968 0.109 Uiso 0.75 1 calc R U P C 1
H7EC H 0.6593 0.7201 0.4234 0.109 Uiso 0.75 1 calc R U P C 1
C8E C 0.4660(4) 0.80911(19) 0.22257(16) 0.0596(15) Uani 0.75 1 d D . P C 1
H8EA H 0.3906 0.8177 0.2269 0.089 Uiso 0.75 1 calc R U P C 1
H8EB H 0.4717 0.7828 0.2110 0.089 Uiso 0.75 1 calc R U P C 1
H8EC H 0.4969 0.8390 0.2000 0.089 Uiso 0.75 1 calc R U P C 1
C1F C 0.7548(3) 0.77179(14) 0.15945(14) 0.0450(9) Uani 1 1 d . . . . .
C2F C 0.7634(3) 0.74960(15) 0.20755(15) 0.0526(10) Uani 1 1 d . . . . .
H2F H 0.7371 0.7684 0.2244 0.063 Uiso 1 1 calc R U . . .
C3F C 0.8085(3) 0.70155(16) 0.23151(14) 0.0513(10) Uani 1 1 d . . . . .
H3F H 0.8111 0.6875 0.2645 0.062 Uiso 1 1 calc R U . . .
C4F C 0.8502(3) 0.67307(15) 0.20848(13) 0.0449(9) Uani 1 1 d . . . . .
C5F C 0.8430(3) 0.69501(13) 0.16059(12) 0.0411(8) Uani 1 1 d . . . . .
H5F H 0.8722 0.6765 0.1439 0.049 Uiso 1 1 calc R U . . .
C6F C 0.7951(3) 0.74272(14) 0.13625(13) 0.0436(9) Uani 1 1 d . . . . .
H6F H 0.7894 0.7560 0.1033 0.052 Uiso 1 1 calc R U . . .
C7F C 0.7083(3) 0.82487(15) 0.13380(16) 0.0598(11) Uani 1 1 d . . . . .
H7FA H 0.6487 0.8258 0.1138 0.090 Uiso 1 1 calc R U . . .
H7FB H 0.7633 0.8453 0.1146 0.090 Uiso 1 1 calc R U . . .
H7FC H 0.6823 0.8384 0.1561 0.090 Uiso 1 1 calc R U . . .
C8F C 0.8982(3) 0.61966(16) 0.23474(15) 0.0621(12) Uani 1 1 d . . . . .
H8FA H 0.9583 0.6127 0.2174 0.093 Uiso 1 1 calc R U . . .
H8FB H 0.8439 0.5964 0.2385 0.093 Uiso 1 1 calc R U . . .
H8FC H 0.9237 0.6152 0.2654 0.093 Uiso 1 1 calc R U . . .
C1G C 0.3684(5) 0.8342(3) 0.0582(2) 0.0404(19) Uani 0.5 1 d D U P D 1
C2G C 0.3043(4) 0.8624(2) 0.01968(19) 0.0407(16) Uani 0.5 1 d D U P D 1
H2G H 0.3234 0.8620 -0.0094 0.049 Uiso 0.5 1 calc R U P D 1
C3G C 0.2138(4) 0.8911(2) 0.02197(17) 0.0391(16) Uani 0.5 1 d D U P D 1
H3G H 0.1708 0.9093 -0.0052 0.047 Uiso 0.5 1 calc R U P D 1
C4G C 0.1840(4) 0.89419(19) 0.06362(17) 0.0338(14) Uani 0.5 1 d D U P D 1
C5G C 0.2503(4) 0.8674(2) 0.10140(17) 0.0306(14) Uani 0.5 1 d D U P D 1
H5G H 0.2330 0.8690 0.1302 0.037 Uiso 0.5 1 calc R U P D 1
C6G C 0.3408(5) 0.8385(2) 0.0994(2) 0.0419(18) Uani 0.5 1 d D U P D 1
H6G H 0.3850 0.8212 0.1263 0.050 Uiso 0.5 1 calc R U P D 1
C7G C 0.4622(6) 0.8017(3) 0.0558(3) 0.064(3) Uani 0.5 1 d D U P D 1
H7GA H 0.4873 0.7792 0.0874 0.096 Uiso 0.5 1 calc R U P D 1
H7GB H 0.5192 0.8225 0.0392 0.096 Uiso 0.5 1 calc R U P D 1
H7GC H 0.4427 0.7817 0.0394 0.096 Uiso 0.5 1 calc R U P D 1
C8G C 0.0828(5) 0.9253(3) 0.0660(3) 0.0468(19) Uani 0.5 1 d D U P D 1
H8GA H 0.0884 0.9344 0.0923 0.070 Uiso 0.5 1 calc R U P D 1
H8GB H 0.0212 0.9057 0.0700 0.070 Uiso 0.5 1 calc R U P D 1
H8GC H 0.0734 0.9560 0.0371 0.070 Uiso 0.5 1 calc R U P D 1
C1I C 0.6980(4) 0.8952(2) 0.0046(3) 0.0491(19) Uani 0.5 1 d D U P E 1
C2I C 0.7507(5) 0.9318(2) 0.0103(3) 0.055(2) Uani 0.5 1 d D U P E 1
H2I H 0.8256 0.9264 0.0163 0.066 Uiso 0.5 1 calc R U P E 1
C3I C 0.6969(4) 0.9757(2) 0.0076(3) 0.053(2) Uani 0.5 1 d D U P E 1
H3I H 0.7356 1.0001 0.0114 0.063 Uiso 0.5 1 calc R U P E 1
C4I C 0.5870(5) 0.9854(2) -0.0006(3) 0.056(2) Uani 0.5 1 d D U P E 1
C5I C 0.5346(5) 0.9487(2) -0.0058(3) 0.055(2) Uani 0.5 1 d D U P E 1
H5I H 0.4612 0.9543 -0.0115 0.066 Uiso 0.5 1 d R U P E 1
C6I C 0.5882(4) 0.9048(2) -0.0036(3) 0.052(2) Uani 0.5 1 d D U P E 1
H6I H 0.5495 0.8805 -0.0078 0.063 Uiso 0.5 1 calc R U P E 1
C7I C 0.7561(8) 0.8490(3) 0.0058(5) 0.058(3) Uani 0.5 1 d D U P E 1
H7IA H 0.7167 0.8201 0.0243 0.087 Uiso 0.5 1 calc R U P E 1
H7IB H 0.8273 0.8448 0.0198 0.087 Uiso 0.5 1 calc R U P E 1
H7IC H 0.7633 0.8513 -0.0259 0.087 Uiso 0.5 1 calc R U P E 1
C8I C 0.5294(7) 1.0350(3) -0.0050(4) 0.078(3) Uani 0.5 1 d D U P E 1
H8IA H 0.5204 0.9993 0.0043 0.116 Uiso 0.5 1 calc R U P E 1
H8IB H 0.5951 1.0382 0.0093 0.116 Uiso 0.5 1 calc R U P E 1
H8IC H 0.5341 1.0518 -0.0389 0.116 Uiso 0.5 1 calc R U P E 1
C1G' C 0.3889(7) 0.8270(3) 0.1364(2) 0.022(2) Uani 0.25 1 d D U P F 2
C2G' C 0.4569(7) 0.7949(4) 0.1241(3) 0.035(3) Uani 0.25 1 d D U P F 2
H2G' H 0.5103 0.7734 0.1457 0.042 Uiso 0.25 1 calc R U P F 2
C3G' C 0.4493(8) 0.7933(4) 0.0816(3) 0.030(3) Uani 0.25 1 d D U P F 2
H3G' H 0.4981 0.7712 0.0742 0.036 Uiso 0.25 1 calc R U P F 2
C4G' C 0.3710(11) 0.8238(5) 0.0490(3) 0.033(4) Uani 0.25 1 d D U P F 2
C5G' C 0.3024(7) 0.8548(3) 0.0617(3) 0.028(3) Uani 0.25 1 d D U P F 2
H5G' H 0.2486 0.8761 0.0401 0.034 Uiso 0.25 1 calc R U P F 2
C6G' C 0.3087(8) 0.8562(4) 0.1044(3) 0.024(3) Uani 0.25 1 d D U P F 2
H6G' H 0.2579 0.8773 0.1123 0.029 Uiso 0.25 1 calc R U P F 2
C7G' C 0.4012(9) 0.8305(4) 0.1810(3) 0.036(3) Uani 0.25 1 d D U P F 2
H7GD H 0.3402 0.8514 0.1853 0.053 Uiso 0.25 1 calc R U P F 2
H7GE H 0.4674 0.8458 0.1811 0.053 Uiso 0.25 1 calc R U P F 2
H7GF H 0.4042 0.7968 0.2063 0.053 Uiso 0.25 1 calc R U P F 2
C8G' C 0.3609(11) 0.8204(5) 0.0027(3) 0.052(4) Uani 0.25 1 d D U P F 2
H8GD H 0.3100 0.8477 -0.0175 0.078 Uiso 0.25 1 calc R U P F 2
H8GE H 0.3354 0.7880 0.0077 0.078 Uiso 0.25 1 calc DR U P F 2
H8GF H 0.4308 0.8234 -0.0120 0.078 Uiso 0.25 1 calc R U P F 2
C1E' C 0.6993(9) 0.7115(3) 0.3629(4) 0.033(3) Uani 0.25 1 d D U P G 2
C2E' C 0.7219(12) 0.7470(4) 0.3789(5) 0.052(6) Uani 0.25 1 d D U P G 2
H2E' H 0.7774 0.7389 0.4015 0.062 Uiso 0.25 1 calc R U P G 2
C3E' C 0.6665(9) 0.7935(3) 0.3629(4) 0.036(3) Uani 0.25 1 d D U P G 2
H3E' H 0.6855 0.8173 0.3741 0.043 Uiso 0.25 1 calc R U P G 2
C4E' C 0.583(2) 0.8065(6) 0.3306(9) 0.038(7) Uani 0.25 1 d D U P G 2
C5E' C 0.5703(9) 0.7737(4) 0.3106(4) 0.043(3) Uani 0.25 1 d D U P G 2
H5E' H 0.5227 0.7838 0.2847 0.052 Uiso 0.25 1 calc R U P G 2
C6E' C 0.624(3) 0.7267(7) 0.3267(11) 0.101(16) Uani 0.25 1 d D U P G 2
H6E' H 0.6107 0.7044 0.3130 0.122 Uiso 0.25 1 calc R U P G 2
C7E' C 0.7545(11) 0.6606(3) 0.3817(5) 0.055(4) Uani 0.25 1 d D U P G 2
H7ED H 0.7580 0.6478 0.3575 0.082 Uiso 0.25 1 calc R U P G 2
H7EE H 0.7153 0.6385 0.4082 0.082 Uiso 0.25 1 calc R U P G 2
H7EF H 0.8271 0.6617 0.3918 0.082 Uiso 0.25 1 calc R U P G 2
C8E' C 0.5262(12) 0.8592(4) 0.3118(5) 0.068(5) Uani 0.25 1 d D U P G 2
H8ED H 0.5095 0.8705 0.2787 0.101 Uiso 0.25 1 calc R U P G 2
H8EE H 0.5729 0.8822 0.3160 0.101 Uiso 0.25 1 calc R U P G 2
H8EF H 0.4599 0.8590 0.3287 0.101 Uiso 0.25 1 calc R U P G 2
C1I' C 0.8331(7) 0.9068(3) 0.9859(3) 0.023(2) Uani 0.25 1 d D U P H 2
C2I' C 0.7924(9) 0.9451(3) 0.9979(4) 0.036(3) Uani 0.25 1 d D U P H 2
H2I' H 0.7313 0.9402 1.0170 0.043 Uiso 0.25 1 calc R U P H 2
C3I' C 0.8375(8) 0.9897(3) 0.9832(4) 0.034(3) Uani 0.25 1 d D U P H 2
H3I' H 0.8087 1.0147 0.9932 0.040 Uiso 0.25 1 calc R U P H 2
C4I' C 0.9250(8) 0.9993(3) 0.9539(4) 0.035(3) Uani 0.25 1 d D U P H 2
C5I' C 0.9689(7) 0.9601(3) 0.9441(4) 0.031(3) Uani 0.25 1 d D U P H 2
H5I' H 1.0326 0.9642 0.9268 0.037 Uiso 0.25 1 calc R U P H 2
C6I' C 0.9237(7) 0.9153(3) 0.9586(3) 0.025(2) Uani 0.25 1 d D U P H 2
H6I' H 0.9547 0.8898 0.9498 0.030 Uiso 0.25 1 calc R U P H 2
C7I' C 0.7812(12) 0.8599(4) 1.0002(7) 0.036(5) Uani 0.25 1 d D U P H 2
H7ID H 0.7886 0.8476 0.9757 0.054 Uiso 0.25 1 calc R U P H 2
H7IE H 0.7052 0.8662 1.0054 0.054 Uiso 0.25 1 calc R U P H 2
H7IF H 0.8150 0.8346 1.0290 0.054 Uiso 0.25 1 calc R U P H 2
C8I' C 0.9701(14) 1.0492(6) -0.0601(5) 0.051(4) Uani 0.25 1 d . U P I 2
H8I1 H 0.9711 1.0578 -0.0333 0.077 Uiso 0.25 1 calc R U P I 2
H8I2 H 0.9255 1.0752 -0.0850 0.077 Uiso 0.25 1 calc R U P I 2
H8I3 H 1.0431 1.0472 -0.0711 0.077 Uiso 0.25 1 calc R U P I 2
C1J C 0.9753(3) 0.96222(16) 0.54237(14) 0.0519(10) Uani 1 1 d . . . . .
C2J C 0.9799(3) 0.95384(15) 0.50256(13) 0.0464(9) Uani 1 1 d . . . . .
H2J H 0.9656 0.9220 0.5040 0.056 Uiso 1 1 calc R U . . .
C3J C 1.0048(3) 0.99091(16) 0.46118(14) 0.0516(10) Uani 1 1 d . . . . .
H3JA H 1.0084 0.9843 0.4342 0.062 Uiso 1 1 calc R U . . .
C4J C 0.9534(6) 0.9206(2) 0.58833(17) 0.102(2) Uani 1 1 d . . . . .
H4JA H 0.9202 0.9349 0.6089 0.154 Uiso 1 1 calc R U . . .
H4JB H 1.0208 0.9010 0.6025 0.154 Uiso 1 1 calc R U . . .
H4JC H 0.9050 0.8986 0.5836 0.154 Uiso 1 1 calc R U . . .
C1K C 0.5034(3) 0.54345(14) 0.95829(12) 0.0395(8) Uani 1 1 d . . . . .
C2K C 0.5090(3) 0.49587(15) 0.95892(13) 0.0451(9) Uani 1 1 d . . . . .
H2K H 0.5150 0.4926 0.9303 0.054 Uiso 1 1 calc R U . . .
C3K C 0.5062(3) 0.45318(14) 0.99937(12) 0.0384(8) Uani 1 1 d . . . . .
H3KA H 0.5109 0.4212 0.9983 0.046 Uiso 1 1 calc R U . . .
C4K C 0.5024(4) 0.58991(17) 0.91394(14) 0.0658(12) Uani 1 1 d . . . . .
H4KA H 0.4451 0.6146 0.9146 0.099 Uiso 1 1 calc R U . . .
H4KB H 0.4901 0.5814 0.8877 0.099 Uiso 1 1 calc R U . . .
H4KC H 0.5713 0.6042 0.9105 0.099 Uiso 1 1 calc R U . . .
N1 N 1.05042(18) 0.74779(8) 0.86882(7) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.85683(17) 0.70989(8) 0.91530(7) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.77065(17) 0.81140(8) 0.89632(7) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.96511(17) 0.84885(8) 0.85107(7) 0.0180(5) Uani 1 1 d . . . . .
N5 N 0.73512(17) 0.69079(8) 0.61631(7) 0.0186(5) Uani 1 1 d . . . . .
N6 N 0.54516(17) 0.65115(8) 0.66409(7) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.44941(17) 0.75228(8) 0.64086(7) 0.0181(5) Uani 1 1 d . . . . .
N8 N 0.63814(17) 0.79243(8) 0.59244(7) 0.0180(5) Uani 1 1 d . . . . .
N9 N 0.52226(17) 0.72225(8) 0.55679(7) 0.0186(5) Uani 1 1 d . . . . .
N10 N 0.40247(19) 0.72674(8) 0.43175(8) 0.0216(5) Uani 1 1 d . . . . .
N11 N 0.09986(19) 0.76423(9) 0.08361(7) 0.0226(5) Uani 1 1 d . . . . .
N12 N -0.01471(18) 0.77185(9) -0.04335(8) 0.0211(5) Uani 1 1 d . . . . .
O1 O 1.01590(16) 0.48972(7) 0.91429(7) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.82175(17) 0.43427(8) 0.77575(7) 0.0328(5) Uani 1 1 d . . . . .
O5 O 0.32564(17) 0.80560(8) 0.41541(7) 0.0318(5) Uani 1 1 d . . . . .
O6 O 0.47887(19) 0.64825(8) 0.44739(7) 0.0388(6) Uani 1 1 d . . . . .
O7 O 0.12901(15) 0.86068(7) 0.26324(6) 0.0221(4) Uani 1 1 d . . . . .
O8 O 0.38760(16) 0.61423(7) 0.30933(7) 0.0259(4) Uani 1 1 d . . . . .
O9 O -0.02097(15) 0.81550(7) 0.24648(6) 0.0243(4) Uani 1 1 d . . . . .
O10 O 0.45427(15) 0.67008(7) 0.22854(7) 0.0256(4) Uani 1 1 d . . . . .
O11 O -0.03872(16) 0.81864(9) 0.08484(7) 0.0339(5) Uani 1 1 d . . . . .
O12 O 0.25320(19) 0.71969(8) 0.07773(7) 0.0346(5) Uani 1 1 d . . . . .
Zn1 Zn 0.58402(2) 0.72181(2) 0.62065(2) 0.01547(8) Uani 1 1 d . . . . .
Zn2 Zn 0.91949(2) 0.77831(2) 0.89126(2) 0.01540(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.361(3) . ?
C1 C41 1.404(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.447(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.365(3) . ?
C4 C5 1.402(4) . ?
C5 C12 1.406(4) . ?
C5 C6 1.492(3) . ?
C6 C11 1.384(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 O1 1.368(3) . ?
C10 C11 1.392(4) . ?
C11 H11 0.9500 . ?
C12 N2 1.374(3) . ?
C12 C13 1.441(4) . ?
C13 C14 1.359(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.445(4) . ?
C14 H14 0.9500 . ?
C15 N2 1.369(3) . ?
C15 C16 1.401(4) . ?
C16 C26 1.391(4) . ?
C16 C17 1.505(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.398(4) . ?
C18 C19 1.391(4) . ?
C18 C23 1.505(4) . ?
C19 C20 1.393(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(5) . ?
C20 C24 1.515(5) . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 C25 1.490(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N3 1.371(3) . ?
C26 C27 1.440(4) . ?
C27 C28 1.351(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.443(4) . ?
C28 H28 0.9500 . ?
C29 N3 1.366(3) . ?
C29 C30 1.396(4) . ?
C30 C37 1.406(4) . ?
C30 C31' 1.495(6) . ?
C30 C31 1.519(5) . ?
C31 C32 1.367(6) . ?
C31 C36 1.400(6) . ?
C32 C33 1.400(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(6) . ?
C35 O2 1.379(6) . ?
C36 H36 0.9500 . ?
O2 C57 1.413(7) . ?
C57 C58 1.517(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.529(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.482(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.527(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.520(6) . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C62 O4 1.403(6) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
O4 C97 1.391(12) . ?
C31' C32' 1.365(7) . ?
C31' C36' 1.398(6) . ?
C32' C33' 1.402(7) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.383(8) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.372(8) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.371(6) . ?
C35' O2' 1.383(7) . ?
C36' H36' 0.9500 . ?
O2' C57' 1.411(8) . ?
C57' C58' 1.520(7) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' C59' 1.523(7) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.488(7) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' C61' 1.537(7) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C62' 1.528(6) . ?
C61' H61A 0.9900 . ?
C61' H61B 0.9900 . ?
C62' O4' 1.407(7) . ?
C62' H62A 0.9900 . ?
C62' H62B 0.9900 . ?
O4' C97 1.334(17) . ?
C37 N4 1.369(3) . ?
C37 C38 1.433(4) . ?
C38 C39 1.356(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.438(4) . ?
C39 H39 0.9500 . ?
C40 N4 1.375(3) . ?
C40 C41 1.399(4) . ?
C41 C42 1.499(4) . ?
C42 C47 1.393(4) . ?
C42 C43 1.402(4) . ?
C43 C44 1.397(4) . ?
C43 C48 1.506(5) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(5) . ?
C45 C49 1.507(4) . ?
C46 C47 1.396(4) . ?
C46 H46 0.9500 . ?
C47 C50 1.505(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O1 1.426(3) . ?
C51 C52 1.499(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.504(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.539(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.519(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.510(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O3 1.430(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C63 N5 1.362(3) . ?
C63 C103 1.395(4) . ?
C63 C64 1.443(4) . ?
C64 C65 1.343(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.442(4) . ?
C65 H65 0.9500 . ?
C66 N5 1.373(3) . ?
C66 C67 1.393(4) . ?
C67 C74 1.404(4) . ?
C67 C68 1.496(4) . ?
C68 C69 1.381(4) . ?
C68 C73 1.400(4) . ?
C69 C70 1.394(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(4) . ?
C71 H71 0.9500 . ?
C72 O3 1.373(3) . ?
C72 C73 1.383(4) . ?
C73 H73 0.9500 . ?
C74 N6 1.373(3) . ?
C74 C75 1.445(4) . ?
C75 C76 1.354(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.438(4) . ?
C76 H76 0.9500 . ?
C77 N6 1.372(3) . ?
C77 C78 1.401(4) . ?
C78 C88 1.395(4) . ?
C78 C79 1.496(4) . ?
C79 C80 1.389(4) . ?
C79 C84 1.409(4) . ?
C80 C81 1.393(4) . ?
C80 C85 1.508(4) . ?
C81 C82 1.392(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(4) . ?
C82 C86 1.505(4) . ?
C83 C84 1.384(4) . ?
C83 H83 0.9500 . ?
C84 C87 1.508(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 N7 1.370(3) . ?
C88 C89 1.443(4) . ?
C89 C90 1.337(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.448(4) . ?
C90 H90 0.9500 . ?
C91 N7 1.370(3) . ?
C91 C92 1.405(4) . ?
C92 C99 1.405(4) . ?
C92 C93 1.492(4) . ?
C93 C98 1.386(4) . ?
C93 C94 1.388(4) . ?
C94 C95 1.389(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.364(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.375(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.417(5) . ?
C98 H98 0.9500 . ?
C99 N8 1.372(3) . ?
C99 C100 1.442(4) . ?
C100 C101 1.356(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.438(4) . ?
C101 H101 0.9500 . ?
C102 N8 1.371(3) . ?
C102 C103 1.397(4) . ?
C103 C104 1.494(4) . ?
C104 C109 1.392(5) . ?
C104 C105 1.401(4) . ?
C105 C106 1.390(4) . ?
C105 C110 1.499(5) . ?
C106 C107 1.353(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.400(5) . ?
C107 C111 1.512(5) . ?
C108 C109 1.399(4) . ?
C108 H108 0.9500 . ?
C109 C112 1.502(5) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 N9 1.332(4) . ?
C113 C114 1.386(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.368(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.379(4) . ?
C115 N10 1.442(3) . ?
C116 C117 1.381(4) . ?
C116 H116 0.9500 . ?
C117 N9 1.333(4) . ?
C117 H117 0.9500 . ?
C118 O5 1.212(3) . ?
C118 N10 1.407(3) . ?
C118 C119 1.475(4) . ?
C119 C120 1.361(4) . ?
C119 C129 1.400(3) . ?
C120 C121 1.400(4) . ?
C120 H120 0.9500 . ?
C121 O7 1.372(3) . ?
C121 C122 1.396(4) . ?
C122 C123 1.433(3) . ?
C122 C150 1.463(4) . ?
C123 C129 1.411(4) . ?
C123 C124 1.435(3) . ?
C124 C125 1.397(4) . ?
C124 C159 1.468(4) . ?
C125 O8 1.370(3) . ?
C125 C126 1.398(4) . ?
C126 C127 1.371(4) . ?
C126 H126 0.9500 . ?
C127 C129 1.408(3) . ?
C127 C128 1.472(4) . ?
C128 O6 1.202(3) . ?
C128 N10 1.411(3) . ?
C130 C135 1.362(4) . ?
C130 C131 1.375(4) . ?
C130 O7 1.397(3) . ?
C131 C132 1.388(4) . ?
C131 H131 0.9500 . ?
C132 C133 1.376(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.391(4) . ?
C133 C136 1.530(4) . ?
C134 C135 1.389(4) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 C137 1.518(5) . ?
C136 C139 1.521(5) . ?
C136 C138 1.527(5) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C140 C141 1.362(4) . ?
C140 C145 1.381(5) . ?
C140 O8 1.395(3) . ?
C141 C142 1.404(5) . ?
C141 H141 0.9500 . ?
C142 C143 1.389(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.386(5) . ?
C143 C146 1.531(5) . ?
C144 C145 1.377(4) . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C148 1.317(15) . ?
C146 C147 1.493(12) . ?
C146 C249 1.503(13) . ?
C146 C149 1.58(2) . ?
C146 C248 1.645(12) . ?
C146 C247 1.671(17) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C247 H14J 0.9800 . ?
C247 H14K 0.9800 . ?
C247 H14L 0.9800 . ?
C248 H14M 0.9800 . ?
C248 H14N 0.9800 . ?
C248 H14O 0.9800 . ?
C249 H14P 0.9800 . ?
C249 H14Q 0.9800 . ?
C249 H14R 0.9800 . ?
C150 C151 1.401(4) . ?
C150 C160 1.431(4) . ?
C151 O9 1.368(3) . ?
C151 C152 1.394(4) . ?
C152 C153 1.370(4) . ?
C152 H152 0.9500 . ?
C153 C161 1.397(4) . ?
C153 C154 1.475(4) . ?
C154 O11 1.206(3) . ?
C154 N11 1.411(4) . ?
C155 O12 1.210(3) . ?
C155 N11 1.409(4) . ?
C155 C156 1.476(4) . ?
C156 C157 1.357(4) . ?
C156 C161 1.415(4) . ?
C157 C158 1.399(4) . ?
C157 H157 0.9500 . ?
C158 O10 1.362(3) . ?
C158 C159 1.397(4) . ?
C159 C160 1.431(4) . ?
C160 C161 1.420(4) . ?
C162 C167 1.369(4) . ?
C162 C163 1.380(4) . ?
C162 O9 1.399(3) . ?
C163 C164 1.394(4) . ?
C163 H163 0.9500 . ?
C164 C165 1.388(4) . ?
C164 H164 0.9500 . ?
C165 C166 1.393(5) . ?
C165 C168 1.537(4) . ?
C166 C167 1.389(4) . ?
C166 H166 0.9500 . ?
C167 H167 0.9500 . ?
C168 C169 1.526(5) . ?
C168 C170 1.528(5) . ?
C168 C171 1.532(6) . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 C177 1.366(4) . ?
C172 C173 1.378(4) . ?
C172 O10 1.410(3) . ?
C173 C174 1.387(4) . ?
C173 H173 0.9500 . ?
C174 C175 1.388(4) . ?
C174 H174 0.9500 . ?
C175 C176 1.391(4) . ?
C175 C178 1.530(4) . ?
C176 C177 1.388(4) . ?
C176 H176 0.9500 . ?
C177 H177 0.9500 . ?
C178 C179 1.519(5) . ?
C178 C181 1.523(4) . ?
C178 C180 1.546(5) . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 C186 1.344(4) . ?
C182 C183 1.354(5) . ?
C182 N11 1.441(3) . ?
C183 C184 1.388(5) . ?
C183 H183 0.9500 . ?
C184 N12 1.296(4) . ?
C184 H184 0.9500 . ?
C185 N12 1.307(4) . ?
C185 C186 1.383(4) . ?
C185 H185 0.9500 . ?
C186 H186 0.9500 . ?
C1A C2A 1.383(4) . ?
C1A C6A 1.395(4) . ?
C1A C7A 1.474(4) . ?
C2A C3A 1.375(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.396(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(4) . ?
C4A C8A 1.511(4) . ?
C5A C6A 1.377(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C1B C6B 1.387(4) . ?
C1B C2B 1.388(5) . ?
C1B C7B 1.499(5) . ?
C2B C3B 1.370(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.398(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(4) . ?
C4B C8B 1.495(5) . ?
C5B C6B 1.378(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C1C C6C 1.383(6) . ?
C1C C2C 1.394(7) . ?
C1C C7C 1.469(7) . ?
C2C C3C 1.383(7) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.365(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.385(6) . ?
C4C C8C 1.522(6) . ?
C5C C6C 1.389(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C1D C6D 1.388(5) . ?
C1D C2D 1.395(5) . ?
C1D C7D 1.503(5) . ?
C2D C3D 1.386(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.384(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.383(5) . ?
C4D C8D 1.507(5) . ?
C5D C6D 1.377(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C1E C2E 1.381(4) . ?
C1E C6E 1.394(5) . ?
C1E C7E 1.468(5) . ?
C2E C3E 1.370(5) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.392(4) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.374(4) . ?
C4E C8E 1.519(5) . ?
C5E C6E 1.374(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E H7EA 0.9800 . ?
C7E H7EB 0.9800 . ?
C7E H7EC 0.9800 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C1F C2F 1.387(5) . ?
C1F C6F 1.396(5) . ?
C1F C7F 1.495(5) . ?
C2F C3F 1.368(5) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.384(5) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.379(5) . ?
C4F C8F 1.511(5) . ?
C5F C6F 1.375(5) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C1G C2G 1.379(5) . ?
C1G C6G 1.394(5) . ?
C1G C7G 1.469(5) . ?
C2G C3G 1.372(5) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.398(4) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.373(5) . ?
C4G C8G 1.517(5) . ?
C5G C6G 1.374(5) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G H7GA 0.9800 . ?
C7G H7GB 0.9800 . ?
C7G H7GC 0.9800 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C1I C2I 1.386(5) . ?
C1I C6I 1.390(5) . ?
C1I C7I 1.467(5) . ?
C2I C3I 1.369(5) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.392(5) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.376(5) . ?
C4I C8I 1.520(5) . ?
C4I C8I 1.608(12) 2_675 ?
C5I C8I 1.023(10) 2_675 ?
C5I C6I 1.376(5) . ?
C5I H5I 0.9298 . ?
C6I H6I 0.9500 . ?
C7I H7IA 0.9800 . ?
C7I H7IB 0.9800 . ?
C7I H7IC 0.9800 . ?
C8I C5I 1.023(10) 2_675 ?
C8I C4I 1.608(12) 2_675 ?
C8I H8IA 0.9800 . ?
C8I H8IB 0.9800 . ?
C8I H8IC 0.9800 . ?
C1G' C2G' 1.383(5) . ?
C1G' C6G' 1.392(5) . ?
C1G' C7G' 1.469(5) . ?
C2G' C3G' 1.369(5) . ?
C2G' H2G' 0.9500 . ?
C3G' C4G' 1.396(5) . ?
C3G' H3G' 0.9500 . ?
C4G' C5G' 1.373(5) . ?
C4G' C8G' 1.516(5) . ?
C5G' C6G' 1.374(5) . ?
C5G' H5G' 0.9500 . ?
C6G' H6G' 0.9500 . ?
C7G' H7GD 0.9800 . ?
C7G' H7GE 0.9800 . ?
C7G' H7GF 0.9800 . ?
C8G' H8GD 0.9800 . ?
C8G' H8GE 0.9800 . ?
C8G' H8GF 0.9800 . ?
C1E' C2E' 1.384(5) . ?
C1E' C6E' 1.393(5) . ?
C1E' C7E' 1.468(5) . ?
C2E' C3E' 1.370(5) . ?
C2E' H2E' 0.9500 . ?
C3E' C4E' 1.397(5) . ?
C3E' H3E' 0.9500 . ?
C4E' C5E' 1.376(5) . ?
C4E' C8E' 1.518(5) . ?
C5E' C6E' 1.373(5) . ?
C5E' H5E' 0.9500 . ?
C6E' H6E' 0.9500 . ?
C7E' H7ED 0.9800 . ?
C7E' H7EE 0.9800 . ?
C7E' H7EF 0.9800 . ?
C8E' H8ED 0.9800 . ?
C8E' H8EE 0.9800 . ?
C8E' H8EF 0.9800 . ?
C1I' C2I' 1.384(5) . ?
C1I' C6I' 1.392(5) . ?
C1I' C7I' 1.468(5) . ?
C2I' C3I' 1.369(5) . ?
C2I' H2I' 0.9500 . ?
C3I' C4I' 1.396(5) . ?
C3I' H3I' 0.9500 . ?
C4I' C5I' 1.376(5) . ?
C4I' C8I' 1.505(17) 1_556 ?
C5I' C6I' 1.374(5) . ?
C5I' H5I' 0.9500 . ?
C6I' H6I' 0.9500 . ?
C7I' H7ID 0.9800 . ?
C7I' H7IE 0.9800 . ?
C7I' H7IF 0.9800 . ?
C8I' C4I' 1.505(17) 1_554 ?
C8I' H8I1 0.9800 . ?
C8I' H8I2 0.9800 . ?
C8I' H8I3 0.9800 . ?
C1J C2J 1.378(5) . ?
C1J C3J 1.378(5) 2_776 ?
C1J C4J 1.501(6) . ?
C2J C3J 1.363(5) . ?
C2J H2J 0.9500 . ?
C3J C1J 1.378(5) 2_776 ?
C3J H3JA 0.9500 . ?
C4J H4JA 0.9800 . ?
C4J H4JB 0.9800 . ?
C4J H4JC 0.9800 . ?
C1K C2K 1.383(5) . ?
C1K C3K 1.385(5) 2_667 ?
C1K C4K 1.497(5) . ?
C2K C3K 1.373(5) . ?
C2K H2K 0.9500 . ?
C3K C1K 1.385(5) 2_667 ?
C3K H3KA 0.9500 . ?
C4K H4KA 0.9800 . ?
C4K H4KB 0.9800 . ?
C4K H4KC 0.9800 . ?
N1 Zn2 2.056(2) . ?
N2 Zn2 2.055(2) . ?
N3 Zn2 2.063(2) . ?
N4 Zn2 2.057(2) . ?
N5 Zn1 2.058(2) . ?
N6 Zn1 2.054(2) . ?
N7 Zn1 2.056(2) . ?
N8 Zn1 2.061(2) . ?
N9 Zn1 2.172(2) . ?
N12 Zn2 2.170(2) 1_454 ?
Zn2 N12 2.170(2) 1_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C41 126.0(2) . . ?
N1 C1 C2 109.8(2) . . ?
C41 C1 C2 124.1(2) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.2(2) . . ?
N1 C4 C3 109.1(2) . . ?
C5 C4 C3 124.7(2) . . ?
C4 C5 C12 124.9(2) . . ?
C4 C5 C6 117.1(2) . . ?
C12 C5 C6 118.0(2) . . ?
C11 C6 C7 118.9(3) . . ?
C11 C6 C5 122.2(2) . . ?
C7 C6 C5 118.8(2) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
O1 C10 C9 123.3(2) . . ?
O1 C10 C11 116.4(3) . . ?
C9 C10 C11 120.3(3) . . ?
C6 C11 C10 120.3(3) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N2 C12 C5 125.1(2) . . ?
N2 C12 C13 109.2(2) . . ?
C5 C12 C13 125.7(2) . . ?
C14 C13 C12 107.8(2) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C13 C14 C15 106.2(2) . . ?
C13 C14 H14 126.9 . . ?
C15 C14 H14 126.9 . . ?
N2 C15 C16 125.9(2) . . ?
N2 C15 C14 110.1(2) . . ?
C16 C15 C14 123.9(2) . . ?
C26 C16 C15 125.3(2) . . ?
C26 C16 C17 117.2(2) . . ?
C15 C16 C17 117.5(2) . . ?
C18 C17 C22 120.9(3) . . ?
C18 C17 C16 119.0(2) . . ?
C22 C17 C16 120.1(3) . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 C23 120.6(3) . . ?
C17 C18 C23 121.6(3) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 C24 120.1(3) . . ?
C19 C20 C24 121.0(3) . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.1(3) . . ?
C21 C22 C25 119.7(3) . . ?
C17 C22 C25 121.1(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C16 126.1(2) . . ?
N3 C26 C27 109.5(2) . . ?
C16 C26 C27 124.4(2) . . ?
C28 C27 C26 107.1(2) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
C27 C28 C29 107.0(2) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 H28 126.5 . . ?
N3 C29 C30 125.4(2) . . ?
N3 C29 C28 109.6(2) . . ?
C30 C29 C28 124.9(3) . . ?
C29 C30 C37 125.4(2) . . ?
C29 C30 C31' 118.1(6) . . ?
C37 C30 C31' 114.5(5) . . ?
C29 C30 C31 117.3(4) . . ?
C37 C30 C31 117.2(4) . . ?
C32 C31 C36 119.9(4) . . ?
C32 C31 C30 125.7(4) . . ?
C36 C31 C30 114.4(4) . . ?
C31 C32 C33 119.3(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 O2 124.1(5) . . ?
C34 C35 O2 116.3(4) . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C35 O2 C57 115.9(4) . . ?
O2 C57 C58 109.7(4) . . ?
O2 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
O2 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C57 C58 C59 111.1(4) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 110.2(5) . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 117.0(5) . . ?
C59 C60 H60A 108.1 . . ?
C61 C60 H60A 108.1 . . ?
C59 C60 H60B 108.1 . . ?
C61 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
C62 C61 C60 113.9(5) . . ?
C62 C61 H61C 108.8 . . ?
C60 C61 H61C 108.8 . . ?
C62 C61 H61D 108.8 . . ?
C60 C61 H61D 108.8 . . ?
H61C C61 H61D 107.7 . . ?
O4 C62 C61 108.5(5) . . ?
O4 C62 H62C 110.0 . . ?
C61 C62 H62C 110.0 . . ?
O4 C62 H62D 110.0 . . ?
C61 C62 H62D 110.0 . . ?
H62C C62 H62D 108.4 . . ?
C97 O4 C62 117.6(11) . . ?
C32' C31' C36' 120.0(6) . . ?
C32' C31' C30 119.1(5) . . ?
C36' C31' C30 120.8(5) . . ?
C31' C32' C33' 119.1(7) . . ?
C31' C32' H32' 120.5 . . ?
C33' C32' H32' 120.4 . . ?
C34' C33' C32' 119.7(6) . . ?
C34' C33' H33' 120.2 . . ?
C32' C33' H33' 120.2 . . ?
C35' C34' C33' 121.5(6) . . ?
C35' C34' H34' 119.3 . . ?
C33' C34' H34' 119.3 . . ?
C34' C35' C36' 118.4(6) . . ?
C34' C35' O2' 117.6(6) . . ?
C36' C35' O2' 124.0(6) . . ?
C35' C36' C31' 121.3(6) . . ?
C35' C36' H36' 119.3 . . ?
C31' C36' H36' 119.3 . . ?
C35' O2' C57' 117.3(6) . . ?
O2' C57' C58' 109.7(6) . . ?
O2' C57' H57C 109.7 . . ?
C58' C57' H57C 109.7 . . ?
O2' C57' H57D 109.7 . . ?
C58' C57' H57D 109.7 . . ?
H57C C57' H57D 108.2 . . ?
C57' C58' C59' 113.4(7) . . ?
C57' C58' H58C 108.9 . . ?
C59' C58' H58C 108.9 . . ?
C57' C58' H58D 108.9 . . ?
C59' C58' H58D 108.9 . . ?
H58C C58' H58D 107.7 . . ?
C60' C59' C58' 109.5(7) . . ?
C60' C59' H59C 109.8 . . ?
C58' C59' H59C 109.8 . . ?
C60' C59' H59D 109.8 . . ?
C58' C59' H59D 109.8 . . ?
H59C C59' H59D 108.2 . . ?
C59' C60' C61' 114.2(6) . . ?
C59' C60' H60C 108.7 . . ?
C61' C60' H60C 108.7 . . ?
C59' C60' H60D 108.7 . . ?
C61' C60' H60D 108.7 . . ?
H60C C60' H60D 107.6 . . ?
C62' C61' C60' 111.5(6) . . ?
C62' C61' H61A 109.3 . . ?
C60' C61' H61A 109.3 . . ?
C62' C61' H61B 109.3 . . ?
C60' C61' H61B 109.3 . . ?
H61A C61' H61B 108.0 . . ?
O4' C62' C61' 107.1(6) . . ?
O4' C62' H62A 110.3 . . ?
C61' C62' H62A 110.3 . . ?
O4' C62' H62B 110.3 . . ?
C61' C62' H62B 110.3 . . ?
H62A C62' H62B 108.5 . . ?
C97 O4' C62' 113.1(16) . . ?
N4 C37 C30 125.3(2) . . ?
N4 C37 C38 109.7(2) . . ?
C30 C37 C38 125.0(2) . . ?
C39 C38 C37 107.3(2) . . ?
C39 C38 H38 126.3 . . ?
C37 C38 H38 126.3 . . ?
C38 C39 C40 106.9(2) . . ?
C38 C39 H39 126.6 . . ?
C40 C39 H39 126.6 . . ?
N4 C40 C41 125.7(2) . . ?
N4 C40 C39 109.5(2) . . ?
C41 C40 C39 124.8(2) . . ?
C40 C41 C1 124.9(2) . . ?
C40 C41 C42 116.3(2) . . ?
C1 C41 C42 118.8(2) . . ?
C47 C42 C43 120.3(3) . . ?
C47 C42 C41 120.1(3) . . ?
C43 C42 C41 119.5(3) . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 C48 120.6(3) . . ?
C42 C43 C48 120.9(3) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 C49 121.2(3) . . ?
C44 C45 C49 120.3(3) . . ?
C45 C46 C47 121.7(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C46 119.1(3) . . ?
C42 C47 C50 121.0(3) . . ?
C46 C47 C50 120.0(3) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 C52 108.5(3) . . ?
O1 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O1 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 C53 113.6(3) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 112.3(3) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 114.9(3) . . ?
C55 C54 H54A 108.5 . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C53 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 113.5(3) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O3 C56 C55 107.7(2) . . ?
O3 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O3 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
N5 C63 C103 126.4(2) . . ?
N5 C63 C64 109.4(2) . . ?
C103 C63 C64 124.2(2) . . ?
C65 C64 C63 107.3(2) . . ?
C65 C64 H64 126.3 . . ?
C63 C64 H64 126.3 . . ?
C64 C65 C66 107.2(2) . . ?
C64 C65 H65 126.4 . . ?
C66 C65 H65 126.4 . . ?
N5 C66 C67 125.3(2) . . ?
N5 C66 C65 109.1(2) . . ?
C67 C66 C65 125.6(2) . . ?
C66 C67 C74 125.3(2) . . ?
C66 C67 C68 117.8(2) . . ?
C74 C67 C68 116.8(2) . . ?
C69 C68 C73 119.2(3) . . ?
C69 C68 C67 122.7(3) . . ?
C73 C68 C67 118.2(2) . . ?
C68 C69 C70 119.7(3) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
O3 C72 C71 116.0(3) . . ?
O3 C72 C73 123.8(3) . . ?
C71 C72 C73 120.2(3) . . ?
C72 C73 C68 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
N6 C74 C67 125.4(2) . . ?
N6 C74 C75 109.3(2) . . ?
C67 C74 C75 125.4(2) . . ?
C76 C75 C74 107.2(2) . . ?
C76 C75 H75 126.4 . . ?
C74 C75 H75 126.4 . . ?
C75 C76 C77 107.1(2) . . ?
C75 C76 H76 126.5 . . ?
C77 C76 H76 126.5 . . ?
N6 C77 C78 125.6(2) . . ?
N6 C77 C76 109.7(2) . . ?
C78 C77 C76 124.7(2) . . ?
C88 C78 C77 125.4(2) . . ?
C88 C78 C79 118.0(2) . . ?
C77 C78 C79 116.6(2) . . ?
C80 C79 C84 119.9(2) . . ?
C80 C79 C78 121.1(2) . . ?
C84 C79 C78 119.0(2) . . ?
C79 C80 C81 119.3(3) . . ?
C79 C80 C85 120.4(2) . . ?
C81 C80 C85 120.3(2) . . ?
C82 C81 C80 121.6(3) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C83 C82 C81 118.0(3) . . ?
C83 C82 C86 121.6(3) . . ?
C81 C82 C86 120.4(3) . . ?
C82 C83 C84 122.2(3) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C79 118.9(3) . . ?
C83 C84 C87 120.8(3) . . ?
C79 C84 C87 120.3(2) . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N7 C88 C78 125.9(2) . . ?
N7 C88 C89 109.3(2) . . ?
C78 C88 C89 124.7(2) . . ?
C90 C89 C88 107.5(2) . . ?
C90 C89 H89 126.3 . . ?
C88 C89 H89 126.3 . . ?
C89 C90 C91 107.3(2) . . ?
C89 C90 H90 126.4 . . ?
C91 C90 H90 126.4 . . ?
N7 C91 C92 125.8(2) . . ?
N7 C91 C90 109.1(2) . . ?
C92 C91 C90 125.0(2) . . ?
C91 C92 C99 124.4(2) . . ?
C91 C92 C93 116.9(2) . . ?
C99 C92 C93 118.6(2) . . ?
C98 C93 C94 118.7(3) . . ?
C98 C93 C92 122.0(3) . . ?
C94 C93 C92 119.3(3) . . ?
C93 C94 C95 121.8(3) . . ?
C93 C94 H94 119.1 . . ?
C95 C94 H94 119.1 . . ?
C96 C95 C94 119.8(3) . . ?
C96 C95 H95 120.1 . . ?
C94 C95 H95 120.1 . . ?
C95 C96 C97 119.7(3) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
O4' C97 C96 112.0(10) . . ?
C96 C97 O4 118.9(7) . . ?
O4' C97 C98 126.6(10) . . ?
C96 C97 C98 121.1(3) . . ?
O4 C97 C98 119.8(7) . . ?
C93 C98 C97 118.9(3) . . ?
C93 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
N8 C99 C92 125.3(2) . . ?
N8 C99 C100 109.3(2) . . ?
C92 C99 C100 125.4(2) . . ?
C101 C100 C99 107.1(3) . . ?
C101 C100 H100 126.4 . . ?
C99 C100 H100 126.4 . . ?
C100 C101 C102 107.2(3) . . ?
C100 C101 H101 126.4 . . ?
C102 C101 H101 126.4 . . ?
N8 C102 C103 126.1(2) . . ?
N8 C102 C101 109.4(2) . . ?
C103 C102 C101 124.4(2) . . ?
C63 C103 C102 125.5(2) . . ?
C63 C103 C104 118.0(2) . . ?
C102 C103 C104 116.5(2) . . ?
C109 C104 C105 121.3(3) . . ?
C109 C104 C103 119.3(3) . . ?
C105 C104 C103 119.4(3) . . ?
C106 C105 C104 119.6(3) . . ?
C106 C105 C110 119.1(3) . . ?
C104 C105 C110 121.3(3) . . ?
C107 C106 C105 120.9(3) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C106 C107 C108 119.1(3) . . ?
C106 C107 C111 120.8(3) . . ?
C108 C107 C111 120.0(3) . . ?
C109 C108 C107 122.5(3) . . ?
C109 C108 H108 118.7 . . ?
C107 C108 H108 118.7 . . ?
C104 C109 C108 116.6(3) . . ?
C104 C109 C112 121.5(3) . . ?
C108 C109 C112 121.9(3) . . ?
C105 C110 H11A 109.5 . . ?
C105 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C105 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C107 C111 H11D 109.5 . . ?
C107 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C107 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N9 C113 C114 122.9(3) . . ?
N9 C113 H113 118.5 . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 118.5(3) . . ?
C115 C114 H114 120.8 . . ?
C113 C114 H114 120.8 . . ?
C114 C115 C116 119.2(3) . . ?
C114 C115 N10 120.7(3) . . ?
C116 C115 N10 120.1(2) . . ?
C115 C116 C117 118.7(3) . . ?
C115 C116 H116 120.7 . . ?
C117 C116 H116 120.7 . . ?
N9 C117 C116 122.7(3) . . ?
N9 C117 H117 118.7 . . ?
C116 C117 H117 118.7 . . ?
O5 C118 N10 120.5(2) . . ?
O5 C118 C119 122.9(2) . . ?
N10 C118 C119 116.5(2) . . ?
C120 C119 C129 120.3(2) . . ?
C120 C119 C118 118.8(2) . . ?
C129 C119 C118 120.8(2) . . ?
C119 C120 C121 120.3(2) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
O7 C121 C122 119.6(2) . . ?
O7 C121 C120 118.4(2) . . ?
C122 C121 C120 121.8(2) . . ?
C121 C122 C123 116.9(2) . . ?
C121 C122 C150 124.9(2) . . ?
C123 C122 C150 118.1(2) . . ?
C129 C123 C122 119.7(2) . . ?
C129 C123 C124 119.1(2) . . ?
C122 C123 C124 121.1(2) . . ?
C125 C124 C123 117.4(2) . . ?
C125 C124 C159 125.7(2) . . ?
C123 C124 C159 116.9(2) . . ?
O8 C125 C124 119.4(2) . . ?
O8 C125 C126 118.9(2) . . ?
C124 C125 C126 121.6(2) . . ?
C127 C126 C125 120.3(2) . . ?
C127 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C126 C127 C129 120.0(2) . . ?
C126 C127 C128 118.5(2) . . ?
C129 C127 C128 121.5(2) . . ?
O6 C128 N10 120.4(2) . . ?
O6 C128 C127 123.9(3) . . ?
N10 C128 C127 115.8(2) . . ?
C119 C129 C127 120.2(2) . . ?
C119 C129 C123 119.8(2) . . ?
C127 C129 C123 120.1(2) . . ?
C135 C130 C131 120.7(3) . . ?
C135 C130 O7 118.2(2) . . ?
C131 C130 O7 121.0(2) . . ?
C130 C131 C132 119.2(3) . . ?
C130 C131 H131 120.4 . . ?
C132 C131 H131 120.4 . . ?
C133 C132 C131 122.1(3) . . ?
C133 C132 H132 118.9 . . ?
C131 C132 H132 118.9 . . ?
C132 C133 C134 116.7(3) . . ?
C132 C133 C136 121.3(3) . . ?
C134 C133 C136 122.0(3) . . ?
C135 C134 C133 122.1(3) . . ?
C135 C134 H134 119.0 . . ?
C133 C134 H134 119.0 . . ?
C130 C135 C134 119.1(3) . . ?
C130 C135 H135 120.4 . . ?
C134 C135 H135 120.4 . . ?
C137 C136 C139 108.6(3) . . ?
C137 C136 C138 107.1(3) . . ?
C139 C136 C138 110.6(4) . . ?
C137 C136 C133 111.5(3) . . ?
C139 C136 C133 108.3(3) . . ?
C138 C136 C133 110.7(3) . . ?
C136 C137 H13A 109.5 . . ?
C136 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C136 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C136 C138 H13D 109.5 . . ?
C136 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C136 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C136 C139 H13G 109.5 . . ?
C136 C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
C136 C139 H13I 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C141 C140 C145 120.6(3) . . ?
C141 C140 O8 118.4(3) . . ?
C145 C140 O8 121.0(3) . . ?
C140 C141 C142 119.0(3) . . ?
C140 C141 H141 120.5 . . ?
C142 C141 H141 120.5 . . ?
C143 C142 C141 121.7(3) . . ?
C143 C142 H142 119.2 . . ?
C141 C142 H142 119.2 . . ?
C144 C143 C142 117.2(3) . . ?
C144 C143 C146 120.2(4) . . ?
C142 C143 C146 122.6(3) . . ?
C145 C144 C143 121.6(3) . . ?
C145 C144 H144 119.2 . . ?
C143 C144 H144 119.2 . . ?
C144 C145 C140 120.0(3) . . ?
C144 C145 H145 120.0 . . ?
C140 C145 H145 120.0 . . ?
C148 C146 C147 93.0(10) . . ?
C148 C146 C143 119.4(8) . . ?
C147 C146 C143 109.3(5) . . ?
C249 C146 C143 108.7(5) . . ?
C148 C146 C149 112.8(12) . . ?
C147 C146 C149 115.6(12) . . ?
C143 C146 C149 106.6(9) . . ?
C249 C146 C248 105.7(7) . . ?
C143 C146 C248 108.2(5) . . ?
C249 C146 C247 97.5(9) . . ?
C143 C146 C247 110.3(6) . . ?
C248 C146 C247 125.0(8) . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
H14A C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C146 C148 H14D 109.5 . . ?
C146 C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
C146 C148 H14F 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C146 C149 H14G 109.5 . . ?
C146 C149 H14H 109.5 . . ?
H14G C149 H14H 109.5 . . ?
C146 C149 H14I 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C146 C247 H14J 109.5 . . ?
C146 C247 H14K 109.5 . . ?
H14J C247 H14K 109.5 . . ?
C146 C247 H14L 109.5 . . ?
H14J C247 H14L 109.5 . . ?
H14K C247 H14L 109.5 . . ?
C146 C248 H14M 109.5 . . ?
C146 C248 H14N 109.5 . . ?
H14M C248 H14N 109.5 . . ?
C146 C248 H14O 109.5 . . ?
H14M C248 H14O 109.5 . . ?
H14N C248 H14O 109.5 . . ?
C146 C249 H14P 109.5 . . ?
C146 C249 H14Q 109.5 . . ?
H14P C249 H14Q 109.5 . . ?
C146 C249 H14R 109.5 . . ?
H14P C249 H14R 109.5 . . ?
H14Q C249 H14R 109.5 . . ?
C151 C150 C160 117.0(2) . . ?
C151 C150 C122 125.9(2) . . ?
C160 C150 C122 117.0(2) . . ?
O9 C151 C152 120.0(2) . . ?
O9 C151 C150 118.4(2) . . ?
C152 C151 C150 121.5(2) . . ?
C153 C152 C151 120.5(3) . . ?
C153 C152 H152 119.7 . . ?
C151 C152 H152 119.7 . . ?
C152 C153 C161 119.9(2) . . ?
C152 C153 C154 119.2(2) . . ?
C161 C153 C154 120.8(2) . . ?
O11 C154 N11 119.7(2) . . ?
O11 C154 C153 124.2(3) . . ?
N11 C154 C153 116.1(2) . . ?
O12 C155 N11 120.8(2) . . ?
O12 C155 C156 122.8(3) . . ?
N11 C155 C156 116.4(2) . . ?
C157 C156 C161 120.9(2) . . ?
C157 C156 C155 118.8(2) . . ?
C161 C156 C155 120.2(2) . . ?
C156 C157 C158 120.3(2) . . ?
C156 C157 H157 119.9 . . ?
C158 C157 H157 119.9 . . ?
O10 C158 C159 118.2(2) . . ?
O10 C158 C157 119.8(2) . . ?
C159 C158 C157 121.6(2) . . ?
C158 C159 C160 117.4(2) . . ?
C158 C159 C124 124.3(2) . . ?
C160 C159 C124 118.2(2) . . ?
C161 C160 C159 119.5(2) . . ?
C161 C160 C150 119.3(2) . . ?
C159 C160 C150 121.2(2) . . ?
C153 C161 C156 121.0(2) . . ?
C153 C161 C160 120.0(2) . . ?
C156 C161 C160 118.9(2) . . ?
C167 C162 C163 120.6(3) . . ?
C167 C162 O9 121.6(3) . . ?
C163 C162 O9 117.6(2) . . ?
C162 C163 C164 119.0(3) . . ?
C162 C163 H163 120.5 . . ?
C164 C163 H163 120.5 . . ?
C165 C164 C163 121.8(3) . . ?
C165 C164 H164 119.1 . . ?
C163 C164 H164 119.1 . . ?
C164 C165 C166 117.2(3) . . ?
C164 C165 C168 119.7(3) . . ?
C166 C165 C168 123.1(3) . . ?
C167 C166 C165 121.5(3) . . ?
C167 C166 H166 119.2 . . ?
C165 C166 H166 119.2 . . ?
C162 C167 C166 119.7(3) . . ?
C162 C167 H167 120.2 . . ?
C166 C167 H167 120.2 . . ?
C169 C168 C170 109.8(3) . . ?
C169 C168 C171 108.3(3) . . ?
C170 C168 C171 108.2(3) . . ?
C169 C168 C165 110.5(3) . . ?
C170 C168 C165 108.2(3) . . ?
C171 C168 C165 111.8(3) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C168 C170 H17A 109.5 . . ?
C168 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C168 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C168 C171 H17D 109.5 . . ?
C168 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C168 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C177 C172 C173 121.6(3) . . ?
C177 C172 O10 120.8(3) . . ?
C173 C172 O10 117.5(3) . . ?
C172 C173 C174 118.5(3) . . ?
C172 C173 H173 120.8 . . ?
C174 C173 H173 120.8 . . ?
C173 C174 C175 121.9(3) . . ?
C173 C174 H174 119.1 . . ?
C175 C174 H174 119.1 . . ?
C174 C175 C176 117.5(3) . . ?
C174 C175 C178 119.7(3) . . ?
C176 C175 C178 122.8(3) . . ?
C177 C176 C175 121.4(3) . . ?
C177 C176 H176 119.3 . . ?
C175 C176 H176 119.3 . . ?
C172 C177 C176 119.1(3) . . ?
C172 C177 H177 120.4 . . ?
C176 C177 H177 120.4 . . ?
C179 C178 C181 108.6(3) . . ?
C179 C178 C175 109.8(3) . . ?
C181 C178 C175 112.7(2) . . ?
C179 C178 C180 110.0(3) . . ?
C181 C178 C180 107.3(3) . . ?
C175 C178 C180 108.5(2) . . ?
C178 C179 H17G 109.5 . . ?
C178 C179 H17H 109.5 . . ?
H17G C179 H17H 109.5 . . ?
C178 C179 H17I 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C178 C180 H18A 109.5 . . ?
C178 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C178 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C178 C181 H18D 109.5 . . ?
C178 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C178 C181 H18F 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C186 C182 C183 117.8(3) . . ?
C186 C182 N11 120.0(3) . . ?
C183 C182 N11 121.9(3) . . ?
C182 C183 C184 118.5(4) . . ?
C182 C183 H183 120.8 . . ?
C184 C183 H183 120.8 . . ?
N12 C184 C183 124.1(3) . . ?
N12 C184 H184 118.0 . . ?
C183 C184 H184 118.0 . . ?
N12 C185 C186 123.3(3) . . ?
N12 C185 H185 118.3 . . ?
C186 C185 H185 118.3 . . ?
C182 C186 C185 119.4(3) . . ?
C182 C186 H186 120.3 . . ?
C185 C186 H186 120.3 . . ?
C2A C1A C6A 116.6(3) . . ?
C2A C1A C7A 121.5(3) . . ?
C6A C1A C7A 121.9(3) . . ?
C3A C2A C1A 122.1(3) . . ?
C3A C2A H2A 119.0 . . ?
C1A C2A H2A 119.0 . . ?
C2A C3A C4A 121.1(3) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C5A C4A C3A 117.0(3) . . ?
C5A C4A C8A 122.0(3) . . ?
C3A C4A C8A 121.0(3) . . ?
C4A C5A C6A 121.9(3) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A C1A 121.3(3) . . ?
C5A C6A H6A 119.3 . . ?
C1A C6A H6A 119.3 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6B C1B C2B 116.5(3) . . ?
C6B C1B C7B 121.7(3) . . ?
C2B C1B C7B 121.8(3) . . ?
C3B C2B C1B 122.3(3) . . ?
C3B C2B H2B 118.9 . . ?
C1B C2B H2B 118.9 . . ?
C2B C3B C4B 121.0(3) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 117.0(3) . . ?
C5B C4B C8B 121.1(3) . . ?
C3B C4B C8B 121.8(3) . . ?
C6B C5B C4B 121.1(3) . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B H5B 119.4 . . ?
C5B C6B C1B 122.0(3) . . ?
C5B C6B H6B 119.0 . . ?
C1B C6B H6B 119.0 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6C C1C C2C 117.4(4) . . ?
C6C C1C C7C 122.8(5) . . ?
C2C C1C C7C 119.8(5) . . ?
C3C C2C C1C 120.7(4) . . ?
C3C C2C H2C 119.6 . . ?
C1C C2C H2C 119.6 . . ?
C4C C3C C2C 121.3(4) . . ?
C4C C3C H3C 119.4 . . ?
C2C C3C H3C 119.4 . . ?
C3C C4C C5C 119.1(4) . . ?
C3C C4C C8C 121.2(4) . . ?
C5C C4C C8C 119.7(4) . . ?
C4C C5C C6C 119.6(4) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C H5C 120.2 . . ?
C1C C6C C5C 121.9(5) . . ?
C1C C6C H6C 119.0 . . ?
C5C C6C H6C 119.0 . . ?
C1C C7C H7CA 109.5 . . ?
C1C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C1C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C6D C1D C2D 116.9(4) . . ?
C6D C1D C7D 121.5(3) . . ?
C2D C1D C7D 121.7(3) . . ?
C3D C2D C1D 121.0(3) . . ?
C3D C2D H2D 119.5 . . ?
C1D C2D H2D 119.5 . . ?
C4D C3D C2D 121.6(3) . . ?
C4D C3D H3D 119.2 . . ?
C2D C3D H3D 119.2 . . ?
C5D C4D C3D 117.4(4) . . ?
C5D C4D C8D 120.9(3) . . ?
C3D C4D C8D 121.6(3) . . ?
C6D C5D C4D 121.2(3) . . ?
C6D C5D H5D 119.4 . . ?
C4D C5D H5D 119.4 . . ?
C5D C6D C1D 121.9(3) . . ?
C5D C6D H6D 119.0 . . ?
C1D C6D H6D 119.0 . . ?
C1D C7D H7DA 109.5 . . ?
C1D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C1D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C4D C8D H8DA 109.5 . . ?
C4D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C4D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C2E C1E C6E 116.8(4) . . ?
C2E C1E C7E 122.3(4) . . ?
C6E C1E C7E 120.8(4) . . ?
C3E C2E C1E 121.6(4) . . ?
C3E C2E H2E 119.2 . . ?
C1E C2E H2E 119.2 . . ?
C2E C3E C4E 121.6(4) . . ?
C2E C3E H3E 119.2 . . ?
C4E C3E H3E 119.2 . . ?
C5E C4E C3E 116.7(4) . . ?
C5E C4E C8E 122.7(4) . . ?
C3E C4E C8E 120.6(4) . . ?
C4E C5E C6E 122.0(4) . . ?
C4E C5E H5E 119.0 . . ?
C6E C5E H5E 119.0 . . ?
C5E C6E C1E 121.0(4) . . ?
C5E C6E H6E 119.5 . . ?
C1E C6E H6E 119.5 . . ?
C1E C7E H7EA 109.5 . . ?
C1E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C1E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C4E C8E H8EA 109.5 . . ?
C4E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C4E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C2F C1F C6F 116.7(4) . . ?
C2F C1F C7F 121.5(4) . . ?
C6F C1F C7F 121.8(4) . . ?
C3F C2F C1F 122.2(4) . . ?
C3F C2F H2F 118.9 . . ?
C1F C2F H2F 118.9 . . ?
C2F C3F C4F 121.1(4) . . ?
C2F C3F H3F 119.5 . . ?
C4F C3F H3F 119.5 . . ?
C5F C4F C3F 117.1(4) . . ?
C5F C4F C8F 121.5(4) . . ?
C3F C4F C8F 121.4(4) . . ?
C6F C5F C4F 122.2(3) . . ?
C6F C5F H5F 118.9 . . ?
C4F C5F H5F 118.9 . . ?
C5F C6F C1F 120.6(4) . . ?
C5F C6F H6F 119.7 . . ?
C1F C6F H6F 119.7 . . ?
C1F C7F H7FA 109.5 . . ?
C1F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C1F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C4F C8F H8FA 109.5 . . ?
C4F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C4F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C2G C1G C6G 116.8(4) . . ?
C2G C1G C7G 121.7(5) . . ?
C6G C1G C7G 121.5(5) . . ?
C3G C2G C1G 122.1(4) . . ?
C3G C2G H2G 118.9 . . ?
C1G C2G H2G 118.9 . . ?
C2G C3G C4G 121.1(4) . . ?
C2G C3G H3G 119.4 . . ?
C4G C3G H3G 119.4 . . ?
C5G C4G C3G 116.4(4) . . ?
C5G C4G C8G 122.9(4) . . ?
C3G C4G C8G 120.7(4) . . ?
C4G C5G C6G 122.8(4) . . ?
C4G C5G H5G 118.6 . . ?
C6G C5G H5G 118.6 . . ?
C5G C6G C1G 120.7(4) . . ?
C5G C6G H6G 119.7 . . ?
C1G C6G H6G 119.7 . . ?
C1G C7G H7GA 109.5 . . ?
C1G C7G H7GB 109.5 . . ?
H7GA C7G H7GB 109.5 . . ?
C1G C7G H7GC 109.5 . . ?
H7GA C7G H7GC 109.5 . . ?
H7GB C7G H7GC 109.5 . . ?
C4G C8G H8GA 109.5 . . ?
C4G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C4G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C2I C1I C6I 117.1(4) . . ?
C2I C1I C7I 121.3(5) . . ?
C6I C1I C7I 121.6(5) . . ?
C3I C2I C1I 121.3(5) . . ?
C3I C2I H2I 119.4 . . ?
C1I C2I H2I 119.4 . . ?
C2I C3I C4I 121.8(4) . . ?
C2I C3I H3I 119.1 . . ?
C4I C3I H3I 119.1 . . ?
C5I C4I C3I 116.9(4) . . ?
C5I C4I C8I 122.2(5) . . ?
C3I C4I C8I 120.9(5) . . ?
C5I C4I C8I 39.1(4) . 2_675 ?
C3I C4I C8I 149.5(6) . 2_675 ?
C8I C4I C8I 86.3(5) . 2_675 ?
C8I C5I C4I 82.8(7) 2_675 . ?
C8I C5I C6I 146.8(10) 2_675 . ?
C4I C5I C6I 121.7(5) . . ?
C8I C5I H5I 43.5 2_675 . ?
C4I C5I H5I 118.8 . . ?
C6I C5I H5I 119.5 . . ?
C5I C6I C1I 121.2(5) . . ?
C5I C6I H6I 119.4 . . ?
C1I C6I H6I 119.4 . . ?
C1I C7I H7IA 109.5 . . ?
C1I C7I H7IB 109.5 . . ?
H7IA C7I H7IB 109.5 . . ?
C1I C7I H7IC 109.5 . . ?
H7IA C7I H7IC 109.5 . . ?
H7IB C7I H7IC 109.5 . . ?
C5I C8I C4I 144.8(11) 2_675 . ?
C5I C8I C4I 58.1(6) 2_675 2_675 ?
C4I C8I C4I 93.7(5) . 2_675 ?
C5I C8I H8IA 109.5 2_675 . ?
C4I C8I H8IA 36.6 . . ?
C4I C8I H8IA 58.3 2_675 . ?
C5I C8I H8IB 109.5 2_675 . ?
C4I C8I H8IB 83.8 . . ?
C4I C8I H8IB 149.4 2_675 . ?
H8IA C8I H8IB 109.5 . . ?
C5I C8I H8IC 109.5 2_675 . ?
C4I C8I H8IC 95.4 . . ?
C4I C8I H8IC 101.1 2_675 . ?
H8IA C8I H8IC 109.5 . . ?
H8IB C8I H8IC 109.5 . . ?
C2G' C1G' C6G' 117.2(5) . . ?
C2G' C1G' C7G' 121.5(5) . . ?
C6G' C1G' C7G' 121.3(5) . . ?
C3G' C2G' C1G' 121.8(5) . . ?
C3G' C2G' H2G' 119.1 . . ?
C1G' C2G' H2G' 119.1 . . ?
C2G' C3G' C4G' 121.0(5) . . ?
C2G' C3G' H3G' 119.5 . . ?
C4G' C3G' H3G' 119.5 . . ?
C5G' C4G' C3G' 116.9(5) . . ?
C5G' C4G' C8G' 122.5(5) . . ?
C3G' C4G' C8G' 120.6(5) . . ?
C4G' C5G' C6G' 122.4(5) . . ?
C4G' C5G' H5G' 118.8 . . ?
C6G' C5G' H5G' 118.8 . . ?
C5G' C6G' C1G' 120.6(5) . . ?
C5G' C6G' H6G' 119.7 . . ?
C1G' C6G' H6G' 119.7 . . ?
C1G' C7G' H7GD 109.5 . . ?
C1G' C7G' H7GE 109.5 . . ?
H7GD C7G' H7GE 109.5 . . ?
C1G' C7G' H7GF 109.5 . . ?
H7GD C7G' H7GF 109.5 . . ?
H7GE C7G' H7GF 109.5 . . ?
C4G' C8G' H8GD 109.5 . . ?
C4G' C8G' H8GE 109.5 . . ?
H8GD C8G' H8GE 109.5 . . ?
C4G' C8G' H8GF 109.5 . . ?
H8GD C8G' H8GF 109.5 . . ?
H8GE C8G' H8GF 109.5 . . ?
C2E' C1E' C6E' 116.9(5) . . ?
C2E' C1E' C7E' 122.0(5) . . ?
C6E' C1E' C7E' 121.0(5) . . ?
C3E' C2E' C1E' 121.8(5) . . ?
C3E' C2E' H2E' 119.1 . . ?
C1E' C2E' H2E' 119.1 . . ?
C2E' C3E' C4E' 120.9(5) . . ?
C2E' C3E' H3E' 119.5 . . ?
C4E' C3E' H3E' 119.5 . . ?
C5E' C4E' C3E' 116.3(6) . . ?
C5E' C4E' C8E' 122.6(7) . . ?
C3E' C4E' C8E' 119.7(6) . . ?
C6E' C5E' C4E' 122.3(5) . . ?
C6E' C5E' H5E' 118.8 . . ?
C4E' C5E' H5E' 118.8 . . ?
C5E' C6E' C1E' 120.6(5) . . ?
C5E' C6E' H6E' 119.7 . . ?
C1E' C6E' H6E' 119.7 . . ?
C1E' C7E' H7ED 109.5 . . ?
C1E' C7E' H7EE 109.5 . . ?
H7ED C7E' H7EE 109.5 . . ?
C1E' C7E' H7EF 109.5 . . ?
H7ED C7E' H7EF 109.5 . . ?
H7EE C7E' H7EF 109.5 . . ?
C4E' C8E' H8ED 109.5 . . ?
C4E' C8E' H8EE 109.5 . . ?
H8ED C8E' H8EE 109.5 . . ?
C4E' C8E' H8EF 109.5 . . ?
H8ED C8E' H8EF 109.5 . . ?
H8EE C8E' H8EF 109.5 . . ?
C2I' C1I' C6I' 116.9(5) . . ?
C2I' C1I' C7I' 121.4(6) . . ?
C6I' C1I' C7I' 121.6(6) . . ?
C3I' C2I' C1I' 121.9(5) . . ?
C3I' C2I' H2I' 119.0 . . ?
C1I' C2I' H2I' 119.0 . . ?
C2I' C3I' C4I' 121.1(5) . . ?
C2I' C3I' H3I' 119.4 . . ?
C4I' C3I' H3I' 119.4 . . ?
C5I' C4I' C3I' 116.6(5) . . ?
C5I' C4I' C8I' 125.6(9) . 1_556 ?
C3I' C4I' C8I' 117.5(9) . 1_556 ?
C6I' C5I' C4I' 122.4(5) . . ?
C6I' C5I' H5I' 118.8 . . ?
C4I' C5I' H5I' 118.8 . . ?
C5I' C6I' C1I' 120.8(5) . . ?
C5I' C6I' H6I' 119.6 . . ?
C1I' C6I' H6I' 119.6 . . ?
C1I' C7I' H7ID 109.5 . . ?
C1I' C7I' H7IE 109.5 . . ?
H7ID C7I' H7IE 109.5 . . ?
C1I' C7I' H7IF 109.5 . . ?
H7ID C7I' H7IF 109.5 . . ?
H7IE C7I' H7IF 109.5 . . ?
C4I' C8I' H8I1 109.5 1_554 . ?
C4I' C8I' H8I2 109.5 1_554 . ?
H8I1 C8I' H8I2 109.5 . . ?
C4I' C8I' H8I3 109.5 1_554 . ?
H8I1 C8I' H8I3 109.5 . . ?
H8I2 C8I' H8I3 109.5 . . ?
C2J C1J C3J 118.0(4) . 2_776 ?
C2J C1J C4J 120.4(4) . . ?
C3J C1J C4J 121.5(4) 2_776 . ?
C3J C2J C1J 120.5(4) . . ?
C3J C2J H2J 119.8 . . ?
C1J C2J H2J 119.8 . . ?
C2J C3J C1J 121.5(4) . 2_776 ?
C2J C3J H3JA 119.3 . . ?
C1J C3J H3JA 119.3 2_776 . ?
C1J C4J H4JA 109.5 . . ?
C1J C4J H4JB 109.5 . . ?
H4JA C4J H4JB 109.5 . . ?
C1J C4J H4JC 109.5 . . ?
H4JA C4J H4JC 109.5 . . ?
H4JB C4J H4JC 109.5 . . ?
C2K C1K C3K 117.2(3) . 2_667 ?
C2K C1K C4K 122.1(3) . . ?
C3K C1K C4K 120.6(3) 2_667 . ?
C3K C2K C1K 122.5(3) . . ?
C3K C2K H2K 118.8 . . ?
C1K C2K H2K 118.8 . . ?
C2K C3K C1K 120.3(3) . 2_667 ?
C2K C3K H3KA 119.8 . . ?
C1K C3K H3KA 119.8 2_667 . ?
C1K C4K H4KA 109.5 . . ?
C1K C4K H4KB 109.5 . . ?
H4KA C4K H4KB 109.5 . . ?
C1K C4K H4KC 109.5 . . ?
H4KA C4K H4KC 109.5 . . ?
H4KB C4K H4KC 109.5 . . ?
C1 N1 C4 106.9(2) . . ?
C1 N1 Zn2 126.87(17) . . ?
C4 N1 Zn2 126.09(17) . . ?
C15 N2 C12 106.7(2) . . ?
C15 N2 Zn2 126.20(17) . . ?
C12 N2 Zn2 126.29(17) . . ?
C29 N3 C26 106.7(2) . . ?
C29 N3 Zn2 126.94(18) . . ?
C26 N3 Zn2 126.11(17) . . ?
C37 N4 C40 106.6(2) . . ?
C37 N4 Zn2 126.39(17) . . ?
C40 N4 Zn2 126.14(17) . . ?
C63 N5 C66 107.0(2) . . ?
C63 N5 Zn1 125.63(18) . . ?
C66 N5 Zn1 127.01(17) . . ?
C77 N6 C74 106.7(2) . . ?
C77 N6 Zn1 125.70(17) . . ?
C74 N6 Zn1 126.19(17) . . ?
C88 N7 C91 106.8(2) . . ?
C88 N7 Zn1 126.19(18) . . ?
C91 N7 Zn1 126.78(17) . . ?
C102 N8 C99 107.0(2) . . ?
C102 N8 Zn1 124.95(18) . . ?
C99 N8 Zn1 126.15(17) . . ?
C113 N9 C117 117.9(2) . . ?
C113 N9 Zn1 122.17(18) . . ?
C117 N9 Zn1 119.85(19) . . ?
C118 N10 C128 125.1(2) . . ?
C118 N10 C115 117.2(2) . . ?
C128 N10 C115 117.8(2) . . ?
C155 N11 C154 124.8(2) . . ?
C155 N11 C182 117.5(2) . . ?
C154 N11 C182 117.6(2) . . ?
C184 N12 C185 116.5(3) . . ?
C184 N12 Zn2 122.2(2) . 1_454 ?
C185 N12 Zn2 121.26(19) . 1_454 ?
C10 O1 C51 116.5(2) . . ?
C72 O3 C56 117.7(2) . . ?
C121 O7 C130 116.80(19) . . ?
C125 O8 C140 116.6(2) . . ?
C151 O9 C162 117.8(2) . . ?
C158 O10 C172 116.9(2) . . ?
N6 Zn1 N7 89.55(9) . . ?
N6 Zn1 N5 88.49(9) . . ?
N7 Zn1 N5 164.91(8) . . ?
N6 Zn1 N8 165.45(9) . . ?
N7 Zn1 N8 88.25(8) . . ?
N5 Zn1 N8 89.89(9) . . ?
N6 Zn1 N9 96.92(9) . . ?
N7 Zn1 N9 99.24(8) . . ?
N5 Zn1 N9 95.85(8) . . ?
N8 Zn1 N9 97.62(8) . . ?
N2 Zn2 N1 89.00(8) . . ?
N2 Zn2 N4 165.05(8) . . ?
N1 Zn2 N4 89.13(8) . . ?
N2 Zn2 N3 89.26(9) . . ?
N1 Zn2 N3 164.07(9) . . ?
N4 Zn2 N3 88.48(9) . . ?
N2 Zn2 N12 98.15(8) . 1_656 ?
N1 Zn2 N12 98.85(9) . 1_656 ?
N4 Zn2 N12 96.79(9) . 1_656 ?
N3 Zn2 N12 97.07(8) . 1_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.2(3) . . . . ?
C41 C1 C2 C3 176.9(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 N1 0.2(3) . . . . ?
C2 C3 C4 C5 178.6(3) . . . . ?
N1 C4 C5 C12 7.5(4) . . . . ?
C3 C4 C5 C12 -170.7(3) . . . . ?
N1 C4 C5 C6 -171.5(2) . . . . ?
C3 C4 C5 C6 10.3(4) . . . . ?
C4 C5 C6 C11 -121.6(3) . . . . ?
C12 C5 C6 C11 59.4(4) . . . . ?
C4 C5 C6 C7 61.8(3) . . . . ?
C12 C5 C6 C7 -117.2(3) . . . . ?
C11 C6 C7 C8 -1.4(4) . . . . ?
C5 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 O1 -179.8(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C7 C6 C11 C10 2.2(4) . . . . ?
C5 C6 C11 C10 -174.5(2) . . . . ?
O1 C10 C11 C6 178.3(2) . . . . ?
C9 C10 C11 C6 -1.5(4) . . . . ?
C4 C5 C12 N2 -3.7(4) . . . . ?
C6 C5 C12 N2 175.3(2) . . . . ?
C4 C5 C12 C13 174.3(3) . . . . ?
C6 C5 C12 C13 -6.8(4) . . . . ?
N2 C12 C13 C14 0.7(3) . . . . ?
C5 C12 C13 C14 -177.6(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 N2 1.0(3) . . . . ?
C13 C14 C15 C16 -179.7(3) . . . . ?
N2 C15 C16 C26 -2.1(4) . . . . ?
C14 C15 C16 C26 178.8(3) . . . . ?
N2 C15 C16 C17 177.3(2) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C26 C16 C17 C18 88.6(3) . . . . ?
C15 C16 C17 C18 -90.8(3) . . . . ?
C26 C16 C17 C22 -90.3(3) . . . . ?
C15 C16 C17 C22 90.3(3) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 C19 -179.6(3) . . . . ?
C22 C17 C18 C23 178.6(3) . . . . ?
C16 C17 C18 C23 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C23 C18 C19 C20 179.9(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C18 C19 C20 C24 -175.5(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C24 C20 C21 C22 176.4(3) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C20 C21 C22 C25 179.3(3) . . . . ?
C18 C17 C22 C21 1.5(4) . . . . ?
C16 C17 C22 C21 -179.6(3) . . . . ?
C18 C17 C22 C25 -178.6(3) . . . . ?
C16 C17 C22 C25 0.3(4) . . . . ?
C15 C16 C26 N3 0.0(4) . . . . ?
C17 C16 C26 N3 -179.4(2) . . . . ?
C15 C16 C26 C27 179.2(3) . . . . ?
C17 C16 C26 C27 -0.3(4) . . . . ?
N3 C26 C27 C28 0.3(3) . . . . ?
C16 C26 C27 C28 -178.9(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 N3 0.4(3) . . . . ?
C27 C28 C29 C30 179.7(3) . . . . ?
N3 C29 C30 C37 1.8(5) . . . . ?
C28 C29 C30 C37 -177.5(3) . . . . ?
N3 C29 C30 C31' 164.7(4) . . . . ?
C28 C29 C30 C31' -14.6(5) . . . . ?
N3 C29 C30 C31 -175.0(3) . . . . ?
C28 C29 C30 C31 5.8(4) . . . . ?
C29 C30 C31 C32 79.2(8) . . . . ?
C37 C30 C31 C32 -97.8(7) . . . . ?
C31' C30 C31 C32 177(3) . . . . ?
C29 C30 C31 C36 -99.1(6) . . . . ?
C37 C30 C31 C36 83.9(6) . . . . ?
C31' C30 C31 C36 -2(2) . . . . ?
C36 C31 C32 C33 -1.6(10) . . . . ?
C30 C31 C32 C33 -179.8(6) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
C33 C34 C35 O2 178.6(5) . . . . ?
C34 C35 C36 C31 0.3(9) . . . . ?
O2 C35 C36 C31 -179.7(6) . . . . ?
C32 C31 C36 C35 1.2(10) . . . . ?
C30 C31 C36 C35 179.6(5) . . . . ?
C36 C35 O2 C57 -0.9(8) . . . . ?
C34 C35 O2 C57 179.1(5) . . . . ?
C35 O2 C57 C58 175.9(4) . . . . ?
O2 C57 C58 C59 171.5(5) . . . . ?
C57 C58 C59 C60 173.5(7) . . . . ?
C58 C59 C60 C61 171.9(7) . . . . ?
C59 C60 C61 C62 53.9(11) . . . . ?
C60 C61 C62 O4 62.8(13) . . . . ?
C61 C62 O4 C97 159.9(10) . . . . ?
C29 C30 C31' C32' 83.5(11) . . . . ?
C37 C30 C31' C32' -111.8(10) . . . . ?
C31 C30 C31' C32' -8.8(16) . . . . ?
C29 C30 C31' C36' -99.0(10) . . . . ?
C37 C30 C31' C36' 65.7(11) . . . . ?
C31 C30 C31' C36' 169(3) . . . . ?
C36' C31' C32' C33' -0.9(17) . . . . ?
C30 C31' C32' C33' 176.6(9) . . . . ?
C31' C32' C33' C34' -0.4(16) . . . . ?
C32' C33' C34' C35' 1.1(16) . . . . ?
C33' C34' C35' C36' -0.4(16) . . . . ?
C33' C34' C35' O2' -178.2(10) . . . . ?
C34' C35' C36' C31' -0.9(15) . . . . ?
O2' C35' C36' C31' 176.7(10) . . . . ?
C32' C31' C36' C35' 1.6(17) . . . . ?
C30 C31' C36' C35' -175.9(9) . . . . ?
C34' C35' O2' C57' 171.9(10) . . . . ?
C36' C35' O2' C57' -5.7(14) . . . . ?
C35' O2' C57' C58' 171.9(8) . . . . ?
O2' C57' C58' C59' -66.8(13) . . . . ?
C57' C58' C59' C60' 176.8(9) . . . . ?
C58' C59' C60' C61' 56.0(16) . . . . ?
C59' C60' C61' C62' 59.2(16) . . . . ?
C60' C61' C62' O4' 58.1(19) . . . . ?
C61' C62' O4' C97 173.8(14) . . . . ?
C29 C30 C37 N4 3.1(5) . . . . ?
C31' C30 C37 N4 -160.3(4) . . . . ?
C31 C30 C37 N4 179.9(3) . . . . ?
C29 C30 C37 C38 179.8(3) . . . . ?
C31' C30 C37 C38 16.4(5) . . . . ?
C31 C30 C37 C38 -3.4(4) . . . . ?
N4 C37 C38 C39 1.1(3) . . . . ?
C30 C37 C38 C39 -176.0(3) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 N4 -1.1(3) . . . . ?
C38 C39 C40 C41 178.3(3) . . . . ?
N4 C40 C41 C1 -3.0(4) . . . . ?
C39 C40 C41 C1 177.8(3) . . . . ?
N4 C40 C41 C42 176.7(3) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
N1 C1 C41 C40 -3.6(4) . . . . ?
C2 C1 C41 C40 178.6(3) . . . . ?
N1 C1 C41 C42 176.8(3) . . . . ?
C2 C1 C41 C42 -1.0(4) . . . . ?
C40 C41 C42 C47 -94.9(3) . . . . ?
C1 C41 C42 C47 84.8(3) . . . . ?
C40 C41 C42 C43 81.4(3) . . . . ?
C1 C41 C42 C43 -98.9(3) . . . . ?
C47 C42 C43 C44 1.2(4) . . . . ?
C41 C42 C43 C44 -175.1(3) . . . . ?
C47 C42 C43 C48 -179.5(3) . . . . ?
C41 C42 C43 C48 4.1(4) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C48 C43 C44 C45 -178.3(3) . . . . ?
C43 C44 C45 C46 -2.6(5) . . . . ?
C43 C44 C45 C49 176.0(3) . . . . ?
C44 C45 C46 C47 2.2(4) . . . . ?
C49 C45 C46 C47 -176.3(3) . . . . ?
C43 C42 C47 C46 -1.6(4) . . . . ?
C41 C42 C47 C46 174.8(3) . . . . ?
C43 C42 C47 C50 179.1(3) . . . . ?
C41 C42 C47 C50 -4.6(4) . . . . ?
C45 C46 C47 C42 -0.2(4) . . . . ?
C45 C46 C47 C50 179.2(3) . . . . ?
O1 C51 C52 C53 70.5(3) . . . . ?
C51 C52 C53 C54 -179.8(3) . . . . ?
C52 C53 C54 C55 71.1(4) . . . . ?
C53 C54 C55 C56 69.4(4) . . . . ?
C54 C55 C56 O3 62.5(3) . . . . ?
N5 C63 C64 C65 0.1(3) . . . . ?
C103 C63 C64 C65 -179.1(3) . . . . ?
C63 C64 C65 C66 0.6(3) . . . . ?
C64 C65 C66 N5 -1.2(3) . . . . ?
C64 C65 C66 C67 178.9(3) . . . . ?
N5 C66 C67 C74 -2.3(4) . . . . ?
C65 C66 C67 C74 177.5(3) . . . . ?
N5 C66 C67 C68 -179.4(2) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C66 C67 C68 C69 -65.9(4) . . . . ?
C74 C67 C68 C69 116.8(3) . . . . ?
C66 C67 C68 C73 115.0(3) . . . . ?
C74 C67 C68 C73 -62.3(3) . . . . ?
C73 C68 C69 C70 1.4(4) . . . . ?
C67 C68 C69 C70 -177.7(3) . . . . ?
C68 C69 C70 C71 0.4(5) . . . . ?
C69 C70 C71 C72 -0.7(5) . . . . ?
C70 C71 C72 O3 178.3(3) . . . . ?
C70 C71 C72 C73 -0.9(5) . . . . ?
O3 C72 C73 C68 -176.5(3) . . . . ?
C71 C72 C73 C68 2.7(4) . . . . ?
C69 C68 C73 C72 -2.9(4) . . . . ?
C67 C68 C73 C72 176.2(3) . . . . ?
C66 C67 C74 N6 -2.6(4) . . . . ?
C68 C67 C74 N6 174.5(2) . . . . ?
C66 C67 C74 C75 177.3(3) . . . . ?
C68 C67 C74 C75 -5.5(4) . . . . ?
N6 C74 C75 C76 -1.5(3) . . . . ?
C67 C74 C75 C76 178.6(3) . . . . ?
C74 C75 C76 C77 0.1(3) . . . . ?
C75 C76 C77 N6 1.3(3) . . . . ?
C75 C76 C77 C78 -179.8(3) . . . . ?
N6 C77 C78 C88 2.6(4) . . . . ?
C76 C77 C78 C88 -176.2(3) . . . . ?
N6 C77 C78 C79 -178.2(2) . . . . ?
C76 C77 C78 C79 3.0(4) . . . . ?
C88 C78 C79 C80 -92.0(3) . . . . ?
C77 C78 C79 C80 88.7(3) . . . . ?
C88 C78 C79 C84 90.8(3) . . . . ?
C77 C78 C79 C84 -88.4(3) . . . . ?
C84 C79 C80 C81 2.1(4) . . . . ?
C78 C79 C80 C81 -175.0(2) . . . . ?
C84 C79 C80 C85 -177.9(2) . . . . ?
C78 C79 C80 C85 5.0(4) . . . . ?
C79 C80 C81 C82 0.4(4) . . . . ?
C85 C80 C81 C82 -179.6(3) . . . . ?
C80 C81 C82 C83 -2.6(4) . . . . ?
C80 C81 C82 C86 176.7(3) . . . . ?
C81 C82 C83 C84 2.4(4) . . . . ?
C86 C82 C83 C84 -176.9(3) . . . . ?
C82 C83 C84 C79 0.1(4) . . . . ?
C82 C83 C84 C87 179.8(3) . . . . ?
C80 C79 C84 C83 -2.3(4) . . . . ?
C78 C79 C84 C83 174.9(2) . . . . ?
C80 C79 C84 C87 178.0(3) . . . . ?
C78 C79 C84 C87 -4.8(4) . . . . ?
C77 C78 C88 N7 5.0(4) . . . . ?
C79 C78 C88 N7 -174.1(2) . . . . ?
C77 C78 C88 C89 -178.5(3) . . . . ?
C79 C78 C88 C89 2.3(4) . . . . ?
N7 C88 C89 C90 1.2(3) . . . . ?
C78 C88 C89 C90 -175.8(3) . . . . ?
C88 C89 C90 C91 0.0(3) . . . . ?
C89 C90 C91 N7 -1.2(3) . . . . ?
C89 C90 C91 C92 178.9(3) . . . . ?
N7 C91 C92 C99 -7.6(4) . . . . ?
C90 C91 C92 C99 172.3(3) . . . . ?
N7 C91 C92 C93 169.1(2) . . . . ?
C90 C91 C92 C93 -11.0(4) . . . . ?
C91 C92 C93 C98 125.0(3) . . . . ?
C99 C92 C93 C98 -58.1(4) . . . . ?
C91 C92 C93 C94 -56.6(4) . . . . ?
C99 C92 C93 C94 120.3(3) . . . . ?
C98 C93 C94 C95 -0.4(4) . . . . ?
C92 C93 C94 C95 -178.8(3) . . . . ?
C93 C94 C95 C96 0.6(5) . . . . ?
C94 C95 C96 C97 0.2(5) . . . . ?
C62' O4' C97 C96 -150.4(15) . . . . ?
C62' O4' C97 O4 79(8) . . . . ?
C62' O4' C97 C98 24(2) . . . . ?
C95 C96 C97 O4' 173.4(11) . . . . ?
C95 C96 C97 O4 -177.0(7) . . . . ?
C95 C96 C97 C98 -1.3(5) . . . . ?
C62 O4 C97 O4' -75(8) . . . . ?
C62 O4 C97 C96 -128.5(10) . . . . ?
C62 O4 C97 C98 55.7(14) . . . . ?
C94 C93 C98 C97 -0.6(4) . . . . ?
C92 C93 C98 C97 177.8(3) . . . . ?
O4' C97 C98 C93 -172.3(13) . . . . ?
C96 C97 C98 C93 1.5(5) . . . . ?
O4 C97 C98 C93 177.1(7) . . . . ?
C91 C92 C99 N8 0.4(4) . . . . ?
C93 C92 C99 N8 -176.3(2) . . . . ?
C91 C92 C99 C100 -179.0(3) . . . . ?
C93 C92 C99 C100 4.4(4) . . . . ?
N8 C99 C100 C101 -1.1(3) . . . . ?
C92 C99 C100 C101 178.4(3) . . . . ?
C99 C100 C101 C102 1.0(3) . . . . ?
C100 C101 C102 N8 -0.6(3) . . . . ?
C100 C101 C102 C103 176.6(3) . . . . ?
N5 C63 C103 C102 1.6(5) . . . . ?
C64 C63 C103 C102 -179.3(3) . . . . ?
N5 C63 C103 C104 -176.6(3) . . . . ?
C64 C63 C103 C104 2.4(4) . . . . ?
N8 C102 C103 C63 2.3(5) . . . . ?
C101 C102 C103 C63 -174.5(3) . . . . ?
N8 C102 C103 C104 -179.4(3) . . . . ?
C101 C102 C103 C104 3.8(4) . . . . ?
C63 C103 C104 C109 -85.9(3) . . . . ?
C102 C103 C104 C109 95.7(3) . . . . ?
C63 C103 C104 C105 95.1(3) . . . . ?
C102 C103 C104 C105 -83.3(3) . . . . ?
C109 C104 C105 C106 -2.9(5) . . . . ?
C103 C104 C105 C106 176.1(3) . . . . ?
C109 C104 C105 C110 178.4(3) . . . . ?
C103 C104 C105 C110 -2.6(4) . . . . ?
C104 C105 C106 C107 1.4(5) . . . . ?
C110 C105 C106 C107 -179.9(3) . . . . ?
C105 C106 C107 C108 1.1(5) . . . . ?
C105 C106 C107 C111 -176.9(3) . . . . ?
C106 C107 C108 C109 -2.1(6) . . . . ?
C111 C107 C108 C109 175.8(4) . . . . ?
C105 C104 C109 C108 1.9(5) . . . . ?
C103 C104 C109 C108 -177.1(3) . . . . ?
C105 C104 C109 C112 -178.8(3) . . . . ?
C103 C104 C109 C112 2.2(5) . . . . ?
C107 C108 C109 C104 0.6(5) . . . . ?
C107 C108 C109 C112 -178.7(3) . . . . ?
N9 C113 C114 C115 0.6(5) . . . . ?
C113 C114 C115 C116 2.3(4) . . . . ?
C113 C114 C115 N10 -177.8(3) . . . . ?
C114 C115 C116 C117 -3.2(4) . . . . ?
N10 C115 C116 C117 176.8(3) . . . . ?
C115 C116 C117 N9 1.4(5) . . . . ?
O5 C118 C119 C120 -0.7(4) . . . . ?
N10 C118 C119 C120 179.8(3) . . . . ?
O5 C118 C119 C129 175.9(3) . . . . ?
N10 C118 C119 C129 -3.5(4) . . . . ?
C129 C119 C120 C121 5.9(4) . . . . ?
C118 C119 C120 C121 -177.4(3) . . . . ?
C119 C120 C121 O7 -175.8(2) . . . . ?
C119 C120 C121 C122 -1.3(4) . . . . ?
O7 C121 C122 C123 166.7(2) . . . . ?
C120 C121 C122 C123 -7.7(4) . . . . ?
O7 C121 C122 C150 -10.5(4) . . . . ?
C120 C121 C122 C150 175.1(3) . . . . ?
C121 C122 C123 C129 12.3(4) . . . . ?
C150 C122 C123 C129 -170.3(2) . . . . ?
C121 C122 C123 C124 -166.7(2) . . . . ?
C150 C122 C123 C124 10.7(4) . . . . ?
C129 C123 C124 C125 14.6(4) . . . . ?
C122 C123 C124 C125 -166.4(3) . . . . ?
C129 C123 C124 C159 -164.8(2) . . . . ?
C122 C123 C124 C159 14.2(4) . . . . ?
C123 C124 C125 O8 165.2(2) . . . . ?
C159 C124 C125 O8 -15.4(4) . . . . ?
C123 C124 C125 C126 -10.4(4) . . . . ?
C159 C124 C125 C126 168.9(3) . . . . ?
O8 C125 C126 C127 -175.2(3) . . . . ?
C124 C125 C126 C127 0.5(4) . . . . ?
C125 C126 C127 C129 5.4(4) . . . . ?
C125 C126 C127 C128 -176.5(3) . . . . ?
C126 C127 C128 O6 -0.9(5) . . . . ?
C129 C127 C128 O6 177.2(3) . . . . ?
C126 C127 C128 N10 178.8(3) . . . . ?
C129 C127 C128 N10 -3.1(4) . . . . ?
C120 C119 C129 C127 179.0(3) . . . . ?
C118 C119 C129 C127 2.4(4) . . . . ?
C120 C119 C129 C123 -1.0(4) . . . . ?
C118 C119 C129 C123 -177.6(3) . . . . ?
C126 C127 C129 C119 179.1(3) . . . . ?
C128 C127 C129 C119 1.0(4) . . . . ?
C126 C127 C129 C123 -0.9(4) . . . . ?
C128 C127 C129 C123 -179.0(3) . . . . ?
C122 C123 C129 C119 -8.2(4) . . . . ?
C124 C123 C129 C119 170.8(2) . . . . ?
C122 C123 C129 C127 171.7(2) . . . . ?
C124 C123 C129 C127 -9.2(4) . . . . ?
C135 C130 C131 C132 0.2(4) . . . . ?
O7 C130 C131 C132 -176.3(2) . . . . ?
C130 C131 C132 C133 0.4(5) . . . . ?
C131 C132 C133 C134 -0.6(4) . . . . ?
C131 C132 C133 C136 177.2(3) . . . . ?
C132 C133 C134 C135 0.2(5) . . . . ?
C136 C133 C134 C135 -177.6(3) . . . . ?
C131 C130 C135 C134 -0.6(4) . . . . ?
O7 C130 C135 C134 176.0(3) . . . . ?
C133 C134 C135 C130 0.4(5) . . . . ?
C132 C133 C136 C137 154.4(3) . . . . ?
C134 C133 C136 C137 -28.0(4) . . . . ?
C132 C133 C136 C139 -86.2(4) . . . . ?
C134 C133 C136 C139 91.5(4) . . . . ?
C132 C133 C136 C138 35.2(5) . . . . ?
C134 C133 C136 C138 -147.1(4) . . . . ?
C145 C140 C141 C142 0.4(5) . . . . ?
O8 C140 C141 C142 178.4(3) . . . . ?
C140 C141 C142 C143 -0.2(5) . . . . ?
C141 C142 C143 C144 -0.4(5) . . . . ?
C141 C142 C143 C146 -179.1(3) . . . . ?
C142 C143 C144 C145 0.7(5) . . . . ?
C146 C143 C144 C145 179.6(3) . . . . ?
C143 C144 C145 C140 -0.6(5) . . . . ?
C141 C140 C145 C144 0.0(5) . . . . ?
O8 C140 C145 C144 -178.0(3) . . . . ?
C144 C143 C146 C148 157.4(11) . . . . ?
C142 C143 C146 C148 -23.8(11) . . . . ?
C144 C143 C146 C147 52.4(6) . . . . ?
C142 C143 C146 C147 -128.9(6) . . . . ?
C144 C143 C146 C249 -78.9(7) . . . . ?
C142 C143 C146 C249 99.9(8) . . . . ?
C144 C143 C146 C149 -73.3(11) . . . . ?
C142 C143 C146 C149 105.4(11) . . . . ?
C144 C143 C146 C248 166.8(6) . . . . ?
C142 C143 C146 C248 -14.4(7) . . . . ?
C144 C143 C146 C247 27.0(8) . . . . ?
C142 C143 C146 C247 -154.3(7) . . . . ?
C121 C122 C150 C151 -27.2(4) . . . . ?
C123 C122 C150 C151 155.6(3) . . . . ?
C121 C122 C150 C160 151.9(3) . . . . ?
C123 C122 C150 C160 -25.3(4) . . . . ?
C160 C150 C151 O9 163.2(2) . . . . ?
C122 C150 C151 O9 -17.7(4) . . . . ?
C160 C150 C151 C152 -12.7(4) . . . . ?
C122 C150 C151 C152 166.4(3) . . . . ?
O9 C151 C152 C153 -173.4(3) . . . . ?
C150 C151 C152 C153 2.4(4) . . . . ?
C151 C152 C153 C161 6.4(4) . . . . ?
C151 C152 C153 C154 -174.9(3) . . . . ?
C152 C153 C154 O11 5.3(4) . . . . ?
C161 C153 C154 O11 -176.0(3) . . . . ?
C152 C153 C154 N11 -174.3(2) . . . . ?
C161 C153 C154 N11 4.4(4) . . . . ?
O12 C155 C156 C157 -0.7(4) . . . . ?
N11 C155 C156 C157 178.6(2) . . . . ?
O12 C155 C156 C161 176.2(3) . . . . ?
N11 C155 C156 C161 -4.5(4) . . . . ?
C161 C156 C157 C158 4.1(4) . . . . ?
C155 C156 C157 C158 -179.0(3) . . . . ?
C156 C157 C158 O10 -172.0(3) . . . . ?
C156 C157 C158 C159 1.2(4) . . . . ?
O10 C158 C159 C160 163.3(2) . . . . ?
C157 C158 C159 C160 -10.1(4) . . . . ?
O10 C158 C159 C124 -12.5(4) . . . . ?
C157 C158 C159 C124 174.2(3) . . . . ?
C125 C124 C159 C158 -28.2(4) . . . . ?
C123 C124 C159 C158 151.1(3) . . . . ?
C125 C124 C159 C160 156.0(3) . . . . ?
C123 C124 C159 C160 -24.6(4) . . . . ?
C158 C159 C160 C161 13.8(4) . . . . ?
C124 C159 C160 C161 -170.2(2) . . . . ?
C158 C159 C160 C150 -165.9(2) . . . . ?
C124 C159 C160 C150 10.1(4) . . . . ?
C151 C150 C160 C161 14.4(4) . . . . ?
C122 C150 C160 C161 -164.8(2) . . . . ?
C151 C150 C160 C159 -165.9(3) . . . . ?
C122 C150 C160 C159 14.9(4) . . . . ?
C152 C153 C161 C156 178.7(3) . . . . ?
C154 C153 C161 C156 0.1(4) . . . . ?
C152 C153 C161 C160 -4.4(4) . . . . ?
C154 C153 C161 C160 177.0(2) . . . . ?
C157 C156 C161 C153 176.8(3) . . . . ?
C155 C156 C161 C153 0.0(4) . . . . ?
C157 C156 C161 C160 -0.1(4) . . . . ?
C155 C156 C161 C160 -176.9(2) . . . . ?
C159 C160 C161 C153 174.1(3) . . . . ?
C150 C160 C161 C153 -6.2(4) . . . . ?
C159 C160 C161 C156 -9.0(4) . . . . ?
C150 C160 C161 C156 170.8(2) . . . . ?
C167 C162 C163 C164 3.1(4) . . . . ?
O9 C162 C163 C164 179.5(2) . . . . ?
C162 C163 C164 C165 -0.7(5) . . . . ?
C163 C164 C165 C166 -1.8(5) . . . . ?
C163 C164 C165 C168 175.3(3) . . . . ?
C164 C165 C166 C167 1.9(5) . . . . ?
C168 C165 C166 C167 -175.1(3) . . . . ?
C163 C162 C167 C166 -3.0(4) . . . . ?
O9 C162 C167 C166 -179.2(3) . . . . ?
C165 C166 C167 C162 0.4(5) . . . . ?
C164 C165 C168 C169 54.9(4) . . . . ?
C166 C165 C168 C169 -128.1(4) . . . . ?
C164 C165 C168 C170 -65.4(4) . . . . ?
C166 C165 C168 C170 111.6(4) . . . . ?
C164 C165 C168 C171 175.6(3) . . . . ?
C166 C165 C168 C171 -7.5(5) . . . . ?
C177 C172 C173 C174 1.2(4) . . . . ?
O10 C172 C173 C174 179.1(3) . . . . ?
C172 C173 C174 C175 -0.1(4) . . . . ?
C173 C174 C175 C176 -1.3(4) . . . . ?
C173 C174 C175 C178 177.4(3) . . . . ?
C174 C175 C176 C177 1.6(4) . . . . ?
C178 C175 C176 C177 -177.1(3) . . . . ?
C173 C172 C177 C176 -0.8(4) . . . . ?
O10 C172 C177 C176 -178.7(2) . . . . ?
C175 C176 C177 C172 -0.6(4) . . . . ?
C174 C175 C178 C179 60.2(4) . . . . ?
C176 C175 C178 C179 -121.1(3) . . . . ?
C174 C175 C178 C181 -178.6(3) . . . . ?
C176 C175 C178 C181 0.0(4) . . . . ?
C174 C175 C178 C180 -60.0(4) . . . . ?
C176 C175 C178 C180 118.7(3) . . . . ?
C186 C182 C183 C184 6.7(7) . . . . ?
N11 C182 C183 C184 -179.0(4) . . . . ?
C182 C183 C184 N12 -3.1(9) . . . . ?
C183 C182 C186 C185 -5.1(6) . . . . ?
N11 C182 C186 C185 -179.5(3) . . . . ?
N12 C185 C186 C182 -0.4(5) . . . . ?
C6A C1A C2A C3A -1.0(6) . . . . ?
C7A C1A C2A C3A 178.9(4) . . . . ?
C1A C2A C3A C4A -0.5(5) . . . . ?
C2A C3A C4A C5A 2.1(5) . . . . ?
C2A C3A C4A C8A -177.1(3) . . . . ?
C3A C4A C5A C6A -2.3(5) . . . . ?
C8A C4A C5A C6A 177.0(4) . . . . ?
C4A C5A C6A C1A 0.8(6) . . . . ?
C2A C1A C6A C5A 0.9(6) . . . . ?
C7A C1A C6A C5A -179.1(4) . . . . ?
C6B C1B C2B C3B 2.4(5) . . . . ?
C7B C1B C2B C3B -177.3(3) . . . . ?
C1B C2B C3B C4B -0.5(5) . . . . ?
C2B C3B C4B C5B -2.1(5) . . . . ?
C2B C3B C4B C8B 177.1(3) . . . . ?
C3B C4B C5B C6B 2.8(5) . . . . ?
C8B C4B C5B C6B -176.4(3) . . . . ?
C4B C5B C6B C1B -0.8(5) . . . . ?
C2B C1B C6B C5B -1.8(5) . . . . ?
C7B C1B C6B C5B 177.9(3) . . . . ?
C6C C1C C2C C3C 0.1(6) . . . . ?
C7C C1C C2C C3C -179.3(4) . . . . ?
C1C C2C C3C C4C -1.2(7) . . . . ?
C2C C3C C4C C5C 1.3(6) . . . . ?
C2C C3C C4C C8C 179.2(4) . . . . ?
C3C C4C C5C C6C -0.3(6) . . . . ?
C8C C4C C5C C6C -178.2(4) . . . . ?
C2C C1C C6C C5C 0.9(7) . . . . ?
C7C C1C C6C C5C -179.7(4) . . . . ?
C4C C5C C6C C1C -0.8(7) . . . . ?
C6D C1D C2D C3D -1.6(5) . . . . ?
C7D C1D C2D C3D 178.2(4) . . . . ?
C1D C2D C3D C4D 0.1(6) . . . . ?
C2D C3D C4D C5D 0.9(6) . . . . ?
C2D C3D C4D C8D 179.8(4) . . . . ?
C3D C4D C5D C6D -0.5(5) . . . . ?
C8D C4D C5D C6D -179.4(3) . . . . ?
C4D C5D C6D C1D -1.0(6) . . . . ?
C2D C1D C6D C5D 2.0(5) . . . . ?
C7D C1D C6D C5D -177.8(3) . . . . ?
C6E C1E C2E C3E 0.5(12) . . . . ?
C7E C1E C2E C3E -177.7(6) . . . . ?
C1E C2E C3E C4E -1.0(11) . . . . ?
C2E C3E C4E C5E -1.5(8) . . . . ?
C2E C3E C4E C8E 179.4(6) . . . . ?
C3E C4E C5E C6E 4.4(10) . . . . ?
C8E C4E C5E C6E -176.4(8) . . . . ?
C4E C5E C6E C1E -5.1(15) . . . . ?
C2E C1E C6E C5E 2.4(15) . . . . ?
C7E C1E C6E C5E -179.3(8) . . . . ?
C6F C1F C2F C3F -0.3(5) . . . . ?
C7F C1F C2F C3F -178.2(4) . . . . ?
C1F C2F C3F C4F 1.5(6) . . . . ?
C2F C3F C4F C5F -0.8(6) . . . . ?
C2F C3F C4F C8F -178.9(4) . . . . ?
C3F C4F C5F C6F -1.2(5) . . . . ?
C8F C4F C5F C6F 176.9(4) . . . . ?
C4F C5F C6F C1F 2.4(5) . . . . ?
C2F C1F C6F C5F -1.6(5) . . . . ?
C7F C1F C6F C5F 176.3(3) . . . . ?
C6G C1G C2G C3G -3.9(11) . . . . ?
C7G C1G C2G C3G 177.0(7) . . . . ?
C1G C2G C3G C4G 1.9(10) . . . . ?
C2G C3G C4G C5G 0.6(9) . . . . ?
C2G C3G C4G C8G -179.0(6) . . . . ?
C3G C4G C5G C6G -0.9(9) . . . . ?
C8G C4G C5G C6G 178.7(6) . . . . ?
C4G C5G C6G C1G -1.3(10) . . . . ?
C2G C1G C6G C5G 3.6(11) . . . . ?
C7G C1G C6G C5G -177.3(7) . . . . ?
C6I C1I C2I C3I -0.5(12) . . . . ?
C7I C1I C2I C3I 177.7(10) . . . . ?
C1I C2I C3I C4I 0.6(13) . . . . ?
C2I C3I C4I C5I 0.1(12) . . . . ?
C2I C3I C4I C8I -178.1(8) . . . . ?
C2I C3I C4I C8I 31.6(18) . . . 2_675 ?
C3I C4I C5I C8I 155.2(9) . . . 2_675 ?
C8I C4I C5I C8I -26.6(14) . . . 2_675 ?
C3I C4I C5I C6I -0.9(13) . . . . ?
C8I C4I C5I C6I 177.3(8) . . . . ?
C8I C4I C5I C6I -156.0(13) 2_675 . . . ?
C8I C5I C6I C1I -131.6(16) 2_675 . . . ?
C4I C5I C6I C1I 1.0(13) . . . . ?
C2I C1I C6I C5I -0.2(12) . . . . ?
C7I C1I C6I C5I -178.5(10) . . . . ?
C5I C4I C8I C5I 51(2) . . . 2_675 ?
C3I C4I C8I C5I -131.3(16) . . . 2_675 ?
C8I C4I C8I C5I 34.1(15) 2_675 . . 2_675 ?
C5I C4I C8I C4I 16.5(9) . . . 2_675 ?
C3I C4I C8I C4I -165.4(9) . . . 2_675 ?
C8I C4I C8I C4I 0.004(1) 2_675 . . 2_675 ?
C6G' C1G' C2G' C3G' 2.8(17) . . . . ?
C7G' C1G' C2G' C3G' -176.6(11) . . . . ?
C1G' C2G' C3G' C4G' -1(2) . . . . ?
C2G' C3G' C4G' C5G' 0(2) . . . . ?
C2G' C3G' C4G' C8G' -177.9(13) . . . . ?
C3G' C4G' C5G' C6G' 0(2) . . . . ?
C8G' C4G' C5G' C6G' 177.1(13) . . . . ?
C4G' C5G' C6G' C1G' 2(2) . . . . ?
C2G' C1G' C6G' C5G' -3.5(17) . . . . ?
C7G' C1G' C6G' C5G' 175.9(11) . . . . ?
C6E' C1E' C2E' C3E' 6(3) . . . . ?
C7E' C1E' C2E' C3E' -176.6(15) . . . . ?
C1E' C2E' C3E' C4E' 2(3) . . . . ?
C2E' C3E' C4E' C5E' -10(4) . . . . ?
C2E' C3E' C4E' C8E' -177(2) . . . . ?
C3E' C4E' C5E' C6E' 11(4) . . . . ?
C8E' C4E' C5E' C6E' 178(3) . . . . ?
C4E' C5E' C6E' C1E' -4(5) . . . . ?
C2E' C1E' C6E' C5E' -5(5) . . . . ?
C7E' C1E' C6E' C5E' 178(3) . . . . ?
C6I' C1I' C2I' C3I' 1.1(19) . . . . ?
C7I' C1I' C2I' C3I' -177.3(14) . . . . ?
C1I' C2I' C3I' C4I' 2(2) . . . . ?
C2I' C3I' C4I' C5I' -5.6(19) . . . . ?
C2I' C3I' C4I' C8I' -179.4(13) . . . 1_556 ?
C3I' C4I' C5I' C6I' 6.1(18) . . . . ?
C8I' C4I' C5I' C6I' 179.2(12) 1_556 . . . ?
C4I' C5I' C6I' C1I' -3.0(17) . . . . ?
C2I' C1I' C6I' C5I' -0.8(16) . . . . ?
C7I' C1I' C6I' C5I' 177.6(13) . . . . ?
C3J C1J C2J C3J 0.8(7) 2_776 . . . ?
C4J C1J C2J C3J -176.8(5) . . . . ?
C1J C2J C3J C1J -0.8(7) . . . 2_776 ?
C3K C1K C2K C3K -0.5(6) 2_667 . . . ?
C4K C1K C2K C3K -177.7(4) . . . . ?
C1K C2K C3K C1K 0.5(6) . . . 2_667 ?
C41 C1 N1 C4 -176.7(3) . . . . ?
C2 C1 N1 C4 1.3(3) . . . . ?
C41 C1 N1 Zn2 -0.3(4) . . . . ?
C2 C1 N1 Zn2 177.73(18) . . . . ?
C5 C4 N1 C1 -179.4(3) . . . . ?
C3 C4 N1 C1 -0.9(3) . . . . ?
C5 C4 N1 Zn2 4.2(4) . . . . ?
C3 C4 N1 Zn2 -177.36(18) . . . . ?
C16 C15 N2 C12 -179.8(3) . . . . ?
C14 C15 N2 C12 -0.6(3) . . . . ?
C16 C15 N2 Zn2 9.7(4) . . . . ?
C14 C15 N2 Zn2 -171.11(17) . . . . ?
C5 C12 N2 C15 178.3(2) . . . . ?
C13 C12 N2 C15 0.0(3) . . . . ?
C5 C12 N2 Zn2 -11.3(4) . . . . ?
C13 C12 N2 Zn2 170.47(17) . . . . ?
C30 C29 N3 C26 -179.5(3) . . . . ?
C28 C29 N3 C26 -0.2(3) . . . . ?
C30 C29 N3 Zn2 5.6(4) . . . . ?
C28 C29 N3 Zn2 -175.09(18) . . . . ?
C16 C26 N3 C29 179.2(3) . . . . ?
C27 C26 N3 C29 -0.1(3) . . . . ?
C16 C26 N3 Zn2 -5.9(4) . . . . ?
C27 C26 N3 Zn2 174.89(18) . . . . ?
C30 C37 N4 C40 175.3(3) . . . . ?
C38 C37 N4 C40 -1.7(3) . . . . ?
C30 C37 N4 Zn2 -14.8(4) . . . . ?
C38 C37 N4 Zn2 168.14(18) . . . . ?
C41 C40 N4 C37 -177.6(3) . . . . ?
C39 C40 N4 C37 1.7(3) . . . . ?
C41 C40 N4 Zn2 12.5(4) . . . . ?
C39 C40 N4 Zn2 -168.18(17) . . . . ?
C103 C63 N5 C66 178.3(3) . . . . ?
C64 C63 N5 C66 -0.9(3) . . . . ?
C103 C63 N5 Zn1 5.1(4) . . . . ?
C64 C63 N5 Zn1 -174.01(18) . . . . ?
C67 C66 N5 C63 -178.9(2) . . . . ?
C65 C66 N5 C63 1.3(3) . . . . ?
C67 C66 N5 Zn1 -5.9(4) . . . . ?
C65 C66 N5 Zn1 174.28(17) . . . . ?
C78 C77 N6 C74 178.9(2) . . . . ?
C76 C77 N6 C74 -2.2(3) . . . . ?
C78 C77 N6 Zn1 -13.9(4) . . . . ?
C76 C77 N6 Zn1 165.01(17) . . . . ?
C67 C74 N6 C77 -177.8(2) . . . . ?
C75 C74 N6 C77 2.2(3) . . . . ?
C67 C74 N6 Zn1 15.1(4) . . . . ?
C75 C74 N6 Zn1 -164.86(17) . . . . ?
C78 C88 N7 C91 175.0(3) . . . . ?
C89 C88 N7 C91 -1.9(3) . . . . ?
C78 C88 N7 Zn1 -0.2(4) . . . . ?
C89 C88 N7 Zn1 -177.14(17) . . . . ?
C92 C91 N7 C88 -178.2(3) . . . . ?
C90 C91 N7 C88 1.9(3) . . . . ?
C92 C91 N7 Zn1 -3.0(4) . . . . ?
C90 C91 N7 Zn1 177.12(18) . . . . ?
C103 C102 N8 C99 -177.2(3) . . . . ?
C101 C102 N8 C99 0.0(3) . . . . ?
C103 C102 N8 Zn1 -12.2(4) . . . . ?
C101 C102 N8 Zn1 164.98(18) . . . . ?
C92 C99 N8 C102 -178.8(3) . . . . ?
C100 C99 N8 C102 0.7(3) . . . . ?
C92 C99 N8 Zn1 16.4(4) . . . . ?
C100 C99 N8 Zn1 -164.12(18) . . . . ?
C114 C113 N9 C117 -2.5(4) . . . . ?
C114 C113 N9 Zn1 179.8(2) . . . . ?
C116 C117 N9 C113 1.4(4) . . . . ?
C116 C117 N9 Zn1 179.2(2) . . . . ?
O5 C118 N10 C128 -178.1(3) . . . . ?
C119 C118 N10 C128 1.4(4) . . . . ?
O5 C118 N10 C115 1.8(4) . . . . ?
C119 C118 N10 C115 -178.7(2) . . . . ?
O6 C128 N10 C118 -178.4(3) . . . . ?
C127 C128 N10 C118 1.8(4) . . . . ?
O6 C128 N10 C115 1.7(4) . . . . ?
C127 C128 N10 C115 -178.1(2) . . . . ?
C114 C115 N10 C118 123.7(3) . . . . ?
C116 C115 N10 C118 -56.3(4) . . . . ?
C114 C115 N10 C128 -56.4(4) . . . . ?
C116 C115 N10 C128 123.6(3) . . . . ?
O12 C155 N11 C154 -170.9(3) . . . . ?
C156 C155 N11 C154 9.8(4) . . . . ?
O12 C155 N11 C182 6.5(4) . . . . ?
C156 C155 N11 C182 -172.8(2) . . . . ?
O11 C154 N11 C155 170.7(3) . . . . ?
C153 C154 N11 C155 -9.7(4) . . . . ?
O11 C154 N11 C182 -6.7(4) . . . . ?
C153 C154 N11 C182 172.9(2) . . . . ?
C186 C182 N11 C155 109.3(3) . . . . ?
C183 C182 N11 C155 -64.9(5) . . . . ?
C186 C182 N11 C154 -73.1(4) . . . . ?
C183 C182 N11 C154 112.7(4) . . . . ?
C183 C184 N12 C185 -2.3(8) . . . . ?
C183 C184 N12 Zn2 178.2(5) . . . 1_454 ?
C186 C185 N12 C184 4.1(6) . . . . ?
C186 C185 N12 Zn2 -176.5(3) . . . 1_454 ?
C9 C10 O1 C51 24.7(4) . . . . ?
C11 C10 O1 C51 -155.2(2) . . . . ?
C52 C51 O1 C10 169.6(2) . . . . ?
C71 C72 O3 C56 -178.5(3) . . . . ?
C73 C72 O3 C56 0.7(4) . . . . ?
C55 C56 O3 C72 169.6(2) . . . . ?
C122 C121 O7 C130 141.9(3) . . . . ?
C120 C121 O7 C130 -43.5(3) . . . . ?
C135 C130 O7 C121 137.4(3) . . . . ?
C131 C130 O7 C121 -45.9(3) . . . . ?
C124 C125 O8 C140 148.9(3) . . . . ?
C126 C125 O8 C140 -35.3(4) . . . . ?
C141 C140 O8 C125 126.5(3) . . . . ?
C145 C140 O8 C125 -55.5(4) . . . . ?
C152 C151 O9 C162 -32.6(4) . . . . ?
C150 C151 O9 C162 151.4(2) . . . . ?
C167 C162 O9 C151 -47.8(4) . . . . ?
C163 C162 O9 C151 135.8(3) . . . . ?
C159 C158 O10 C172 157.1(2) . . . . ?
C157 C158 O10 C172 -29.4(4) . . . . ?
C177 C172 O10 C158 -64.4(3) . . . . ?
C173 C172 O10 C158 117.7(3) . . . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.083
_shelxl_version_number           2014-3
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_LPH005PerC60_0m
_database_code_depnum_ccdc_archive 'CCDC 1515646'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C374 H324 N12 O12 Zn2'
_chemical_formula_weight         5309.17
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.330(4)
_cell_length_b                   37.315(6)
_cell_length_c                   32.612(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.835(4)
_cell_angle_gamma                90
_cell_volume                     28356(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.06

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             11232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            94531
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.227
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             28317
_reflns_number_gt                15703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+75.4544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28317
_refine_ls_number_parameters     1909
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.62992(14) 0.23170(9) 0.26339(11) 0.0224(8) Uani 1 1 d . . . . .
C2A C 0.67562(15) 0.23431(9) 0.29439(11) 0.0276(8) Uani 1 1 d . . . . .
H2A H 0.7155 0.2322 0.2903 0.033 Uiso 1 1 calc R U . . .
C3A C 0.65100(15) 0.24033(10) 0.33057(12) 0.0288(8) Uani 1 1 d . . . . .
H3A H 0.6704 0.2442 0.3565 0.035 Uiso 1 1 calc R U . . .
C4A C 0.58977(14) 0.23973(9) 0.32218(11) 0.0239(8) Uani 1 1 d . . . . .
C5A C 0.54826(14) 0.24161(9) 0.35173(11) 0.0237(8) Uani 1 1 d . . . . .
C6A C 0.56885(14) 0.24694(9) 0.39543(11) 0.0244(8) Uani 1 1 d . . . . .
C7A C 0.55060(15) 0.27730(9) 0.41587(11) 0.0251(8) Uani 1 1 d . . . . .
H7A H 0.5246 0.2935 0.4024 0.030 Uiso 1 1 calc R U . . .
C8A C 0.57057(15) 0.28383(10) 0.45613(12) 0.0285(8) Uani 1 1 d . . . . .
C9A C 0.60999(15) 0.26086(10) 0.47578(12) 0.0318(9) Uani 1 1 d . . . . .
H9A H 0.6246 0.2658 0.5029 0.038 Uiso 1 1 calc R U . . .
C10A C 0.62753(15) 0.23075(10) 0.45537(12) 0.0316(9) Uani 1 1 d . . . . .
H10A H 0.6542 0.2148 0.4687 0.038 Uiso 1 1 calc R U . . .
C11A C 0.60684(15) 0.22344(10) 0.41566(12) 0.0292(8) Uani 1 1 d . . . . .
H11A H 0.6187 0.2023 0.4022 0.035 Uiso 1 1 calc R U . . .
C12A C 0.48846(14) 0.23814(9) 0.34331(11) 0.0232(8) Uani 1 1 d . . . . .
C13A C 0.44607(15) 0.23427(10) 0.37364(12) 0.0299(9) Uani 1 1 d . . . . .
H13A H 0.4527 0.2355 0.4026 0.036 Uiso 1 1 calc R U . . .
C14A C 0.39496(15) 0.22850(10) 0.35312(11) 0.0295(8) Uani 1 1 d . . . . .
H14A H 0.3592 0.2242 0.3650 0.035 Uiso 1 1 calc R U . . .
C15A C 0.40493(15) 0.23002(9) 0.31015(11) 0.0249(8) Uani 1 1 d . . . . .
C16A C 0.36197(14) 0.22682(9) 0.27835(11) 0.0232(8) Uani 1 1 d . . . . .
C17A C 0.30336(14) 0.21556(10) 0.29006(11) 0.0253(8) Uani 1 1 d . . . . .
C18A C 0.29136(15) 0.17892(10) 0.29329(11) 0.0278(8) Uani 1 1 d . . . . .
C19A C 0.23722(15) 0.16841(10) 0.30393(12) 0.0302(9) Uani 1 1 d . . . . .
H19A H 0.2290 0.1435 0.3058 0.036 Uiso 1 1 calc R U . . .
C20A C 0.19465(15) 0.19289(11) 0.31189(12) 0.0322(9) Uani 1 1 d . . . . .
C21A C 0.20684(15) 0.22890(11) 0.30818(12) 0.0324(9) Uani 1 1 d . . . . .
H21A H 0.1779 0.2460 0.3134 0.039 Uiso 1 1 calc R U . . .
C22A C 0.26069(15) 0.24084(10) 0.29696(12) 0.0284(8) Uani 1 1 d . . . . .
C23A C 0.33598(16) 0.15109(10) 0.28484(14) 0.0385(10) Uani 1 1 d . . . . .
H23A H 0.3657 0.1512 0.3071 0.058 Uiso 1 1 calc R U . . .
H23B H 0.3534 0.1566 0.2588 0.058 Uiso 1 1 calc R U . . .
H23C H 0.3179 0.1274 0.2831 0.058 Uiso 1 1 calc R U . . .
C24A C 0.13582(16) 0.18035(12) 0.32376(14) 0.0451(11) Uani 1 1 d . . . . .
H24A H 0.1072 0.1988 0.3163 0.068 Uiso 1 1 calc R U . . .
H24B H 0.1364 0.1761 0.3534 0.068 Uiso 1 1 calc R U . . .
H24C H 0.1259 0.1581 0.3092 0.068 Uiso 1 1 calc R U . . .
C25A C 0.27253(17) 0.28011(10) 0.29137(14) 0.0403(10) Uani 1 1 d . . . . .
H25A H 0.2825 0.2846 0.2630 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3046 0.2874 0.3101 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2383 0.2940 0.2974 0.060 Uiso 1 1 calc R U . . .
C26A C 0.50062(16) 0.32959(10) 0.46512(12) 0.0311(9) Uani 1 1 d . . . . .
H26A H 0.4714 0.3114 0.4569 0.037 Uiso 1 1 calc R U . . .
H26B H 0.5066 0.3453 0.4413 0.037 Uiso 1 1 calc R U . . .
C27A C 0.48112(17) 0.35124(10) 0.50055(12) 0.0326(9) Uani 1 1 d . . . . .
H27A H 0.4800 0.3354 0.5249 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4414 0.3595 0.4939 0.039 Uiso 1 1 calc R U . . .
C28A C 0.51807(17) 0.38368(9) 0.51188(12) 0.0321(9) Uani 1 1 d . . . . .
H28A H 0.5044 0.3943 0.5374 0.039 Uiso 1 1 calc R U . . .
H28B H 0.5581 0.3756 0.5176 0.039 Uiso 1 1 calc R U . . .
C29A C 0.51788(16) 0.41234(9) 0.47924(11) 0.0299(8) Uani 1 1 d . . . . .
H29A H 0.4777 0.4183 0.4707 0.036 Uiso 1 1 calc R U . . .
H29B H 0.5368 0.4030 0.4549 0.036 Uiso 1 1 calc R U . . .
C30A C 0.54871(16) 0.44625(9) 0.49424(11) 0.0300(8) Uani 1 1 d . . . . .
H30A H 0.5309 0.4550 0.5193 0.036 Uiso 1 1 calc R U . . .
H30B H 0.5893 0.4405 0.5016 0.036 Uiso 1 1 calc R U . . .
C31A C 0.54632(17) 0.47548(9) 0.46248(11) 0.0307(9) Uani 1 1 d . . . . .
H31A H 0.5644 0.4674 0.4372 0.037 Uiso 1 1 calc R U . . .
H31B H 0.5060 0.4822 0.4553 0.037 Uiso 1 1 calc R U . . .
C32A C 0.58519(15) 0.53479(9) 0.45596(11) 0.0248(8) Uani 1 1 d . . . . .
C33A C 0.61573(15) 0.56272(9) 0.47461(11) 0.0264(8) Uani 1 1 d . . . . .
H33A H 0.6291 0.5607 0.5025 0.032 Uiso 1 1 calc R U . . .
C34A C 0.62664(14) 0.59333(10) 0.45276(11) 0.0268(8) Uani 1 1 d . . . . .
H34A H 0.6480 0.6123 0.4655 0.032 Uiso 1 1 calc R U . . .
C35A C 0.60654(14) 0.59668(9) 0.41213(11) 0.0244(8) Uani 1 1 d . . . . .
H35A H 0.6140 0.6179 0.3973 0.029 Uiso 1 1 calc R U . . .
C36A C 0.57556(14) 0.56892(9) 0.39320(10) 0.0211(7) Uani 1 1 d . . . . .
C37A C 0.56522(14) 0.53774(9) 0.41529(11) 0.0235(8) Uani 1 1 d . . . . .
H37A H 0.5445 0.5185 0.4025 0.028 Uiso 1 1 calc R U . . .
C38A C 0.63116(14) 0.58183(8) 0.25958(11) 0.0201(7) Uani 1 1 d . . . . .
C39A C 0.67796(14) 0.57851(9) 0.29002(11) 0.0243(8) Uani 1 1 d . . . . .
H39A H 0.7177 0.5798 0.2852 0.029 Uiso 1 1 calc R U . . .
C40A C 0.65461(14) 0.57325(9) 0.32645(11) 0.0242(8) Uani 1 1 d . . . . .
H40A H 0.6749 0.5693 0.3520 0.029 Uiso 1 1 calc R U . . .
C41A C 0.59324(14) 0.57478(8) 0.31951(11) 0.0203(7) Uani 1 1 d . . . . .
C42A C 0.55310(14) 0.57221(8) 0.34987(10) 0.0203(7) Uani 1 1 d . . . . .
C43A C 0.49271(14) 0.57411(8) 0.34294(10) 0.0191(7) Uani 1 1 d . . . . .
C44A C 0.45183(14) 0.57395(9) 0.37473(11) 0.0242(8) Uani 1 1 d . . . . .
H44A H 0.4601 0.5708 0.4033 0.029 Uiso 1 1 calc R U . . .
C45A C 0.39957(15) 0.57906(9) 0.35597(11) 0.0243(8) Uani 1 1 d . . . . .
H45A H 0.3641 0.5806 0.3690 0.029 Uiso 1 1 calc R U . . .
C46A C 0.40746(14) 0.58179(8) 0.31276(11) 0.0196(7) Uani 1 1 d . . . . .
C47A C 0.36251(14) 0.58562(8) 0.28263(10) 0.0191(7) Uani 1 1 d . . . . .
C48A C 0.30440(14) 0.59476(10) 0.29723(11) 0.0250(8) Uani 1 1 d . . . . .
C49A C 0.26513(15) 0.56777(10) 0.30686(11) 0.0288(8) Uani 1 1 d . . . . .
C50A C 0.21291(16) 0.57762(12) 0.32196(13) 0.0385(10) Uani 1 1 d . . . . .
H50A H 0.1866 0.5594 0.3287 0.046 Uiso 1 1 calc R U . . .
C51A C 0.19793(16) 0.61305(12) 0.32749(13) 0.0390(10) Uani 1 1 d . . . . .
C52A C 0.23679(16) 0.63923(12) 0.31780(13) 0.0384(10) Uani 1 1 d . . . . .
H52A H 0.2270 0.6637 0.3216 0.046 Uiso 1 1 calc R U . . .
C53A C 0.28974(15) 0.63089(10) 0.30267(11) 0.0280(8) Uani 1 1 d . . . . .
C54A C 0.28065(16) 0.52899(10) 0.30118(13) 0.0377(10) Uani 1 1 d . . . . .
H54A H 0.3140 0.5230 0.3193 0.056 Uiso 1 1 calc R U . . .
H54B H 0.2899 0.5249 0.2726 0.056 Uiso 1 1 calc R U . . .
H54C H 0.2481 0.5138 0.3080 0.056 Uiso 1 1 calc R U . . .
C55A C 0.14019(18) 0.62303(15) 0.34368(16) 0.0649(16) Uani 1 1 d . . . . .
H55A H 0.1425 0.6220 0.3737 0.097 Uiso 1 1 calc R U . . .
H55B H 0.1109 0.6062 0.3329 0.097 Uiso 1 1 calc R U . . .
H55C H 0.1299 0.6474 0.3348 0.097 Uiso 1 1 calc R U . . .
C56A C 0.33078(16) 0.66055(10) 0.29295(13) 0.0345(9) Uani 1 1 d . . . . .
H56A H 0.3593 0.6634 0.3158 0.052 Uiso 1 1 calc R U . . .
H56B H 0.3095 0.6830 0.2888 0.052 Uiso 1 1 calc R U . . .
H56C H 0.3503 0.6546 0.2679 0.052 Uiso 1 1 calc R U . . .
C57A C 0.49584(15) 0.15338(9) 0.28489(12) 0.0277(8) Uani 1 1 d . . . . .
H57A H 0.4931 0.1663 0.3098 0.033 Uiso 1 1 calc R U . . .
C58A C 0.49533(15) 0.11658(9) 0.28611(11) 0.0273(8) Uani 1 1 d . . . . .
H58A H 0.4918 0.1041 0.3113 0.033 Uiso 1 1 calc R U . . .
C59A C 0.5000 0.09851(12) 0.2500 0.0222(11) Uani 1 2 d S T P . .
C60A C 0.55107(14) 0.04266(9) 0.26330(12) 0.0255(8) Uani 1 1 d . . . . .
C61A C 0.47979(14) 0.66303(9) 0.28095(11) 0.0241(8) Uani 1 1 d . . . . .
H61A H 0.4657 0.6501 0.3035 0.029 Uiso 1 1 calc R U . . .
C62A C 0.47815(14) 0.70009(9) 0.28226(11) 0.0238(8) Uani 1 1 d . . . . .
H62A H 0.4624 0.7122 0.3047 0.029 Uiso 1 1 calc R U . . .
C63A C 0.5000 0.71899(12) 0.2500 0.0223(11) Uani 1 2 d S T P . .
C64A C 0.53049(15) 0.77473(9) 0.28273(12) 0.0279(8) Uani 1 1 d . . . . .
C65A C 0.53052(14) 0.81401(9) 0.28139(11) 0.0236(8) Uani 1 1 d . . . . .
C66A C 0.55886(14) 0.83253(9) 0.31289(11) 0.0241(8) Uani 1 1 d . . . . .
H66A H 0.5761 0.8198 0.3356 0.029 Uiso 1 1 calc R U . . .
C67A C 0.56224(14) 0.86962(9) 0.31155(11) 0.0237(8) Uani 1 1 d . . . . .
C68A C 0.53752(14) 0.88919(8) 0.27903(11) 0.0208(7) Uani 1 1 d . . . . .
C69A C 0.5000 0.87029(12) 0.2500 0.0195(10) Uani 1 2 d S T P . .
C70A C 0.5000 0.83287(12) 0.2500 0.0203(10) Uani 1 2 d S T P . .
C71A C 0.63755(14) 0.87510(9) 0.36382(11) 0.0235(8) Uani 1 1 d . . . . .
C72A C 0.67792(15) 0.85692(9) 0.34272(11) 0.0266(8) Uani 1 1 d . . . . .
H72A H 0.6709 0.8511 0.3146 0.032 Uiso 1 1 calc R U . . .
C73A C 0.72937(15) 0.84711(10) 0.36327(12) 0.0296(8) Uani 1 1 d . . . . .
H73A H 0.7572 0.8345 0.3487 0.035 Uiso 1 1 calc R U . . .
C74A C 0.74125(15) 0.85518(9) 0.40422(11) 0.0262(8) Uani 1 1 d . . . . .
C75A C 0.69989(15) 0.87439(9) 0.42422(11) 0.0276(8) Uani 1 1 d . . . . .
H75A H 0.7072 0.8810 0.4521 0.033 Uiso 1 1 calc R U . . .
C76A C 0.64820(15) 0.88412(9) 0.40436(11) 0.0258(8) Uani 1 1 d . . . . .
H76A H 0.6203 0.8970 0.4187 0.031 Uiso 1 1 calc R U . . .
C77A C 0.79870(15) 0.84547(10) 0.42645(12) 0.0308(9) Uani 1 1 d . . . . .
C78A C 0.78855(18) 0.82853(13) 0.46807(13) 0.0478(12) Uani 1 1 d . . . . .
H78A H 0.7658 0.8066 0.4640 0.072 Uiso 1 1 calc R U . . .
H78B H 0.7678 0.8454 0.4849 0.072 Uiso 1 1 calc R U . . .
H78C H 0.8255 0.8227 0.4820 0.072 Uiso 1 1 calc R U . . .
C79A C 0.83411(18) 0.82004(13) 0.40185(14) 0.0475(11) Uani 1 1 d . . . . .
H79A H 0.8121 0.7981 0.3959 0.071 Uiso 1 1 calc R U . . .
H79B H 0.8696 0.8140 0.4177 0.071 Uiso 1 1 calc R U . . .
H79C H 0.8435 0.8315 0.3760 0.071 Uiso 1 1 calc R U . . .
C80A C 0.83333(17) 0.88036(12) 0.43322(15) 0.0474(11) Uani 1 1 d . . . . .
H80A H 0.8700 0.8749 0.4478 0.071 Uiso 1 1 calc R U . . .
H80B H 0.8115 0.8971 0.4496 0.071 Uiso 1 1 calc R U . . .
H80C H 0.8404 0.8912 0.4066 0.071 Uiso 1 1 calc R U . . .
C81A C 0.5000 0.94598(11) 0.2500 0.0171(10) Uani 1 2 d S T P . .
C82A C 0.59404(14) -0.05260(9) 0.28451(11) 0.0234(8) Uani 1 1 d . . . . .
C83A C 0.59637(14) -0.01535(9) 0.27963(11) 0.0247(8) Uani 1 1 d . . . . .
H83A H 0.6310 -0.0028 0.2866 0.030 Uiso 1 1 calc R U . . .
C84A C 0.54911(14) 0.00309(9) 0.26492(11) 0.0242(8) Uani 1 1 d . . . . .
C85A C 0.67475(14) -0.05357(9) 0.33134(11) 0.0231(8) Uani 1 1 d . . . . .
C86A C 0.73321(14) -0.05928(9) 0.33306(11) 0.0241(8) Uani 1 1 d . . . . .
H86A H 0.7503 -0.0734 0.3127 0.029 Uiso 1 1 calc R U . . .
C87A C 0.76686(15) -0.04409(10) 0.36491(11) 0.0279(8) Uani 1 1 d . . . . .
H87A H 0.8071 -0.0482 0.3662 0.033 Uiso 1 1 calc R U . . .
C88A C 0.74306(15) -0.02298(9) 0.39497(11) 0.0268(8) Uani 1 1 d . . . . .
C89A C 0.68355(15) -0.01901(10) 0.39267(12) 0.0299(8) Uani 1 1 d . . . . .
H89A H 0.6660 -0.0053 0.4131 0.036 Uiso 1 1 calc R U . . .
C90A C 0.64936(15) -0.03431(9) 0.36174(11) 0.0263(8) Uani 1 1 d . . . . .
H90A H 0.6088 -0.0317 0.3613 0.032 Uiso 1 1 calc R U . . .
C91A C 0.77930(17) -0.00460(10) 0.42947(12) 0.0340(9) Uani 1 1 d . . . . .
C92A C 0.76160(18) -0.01996(12) 0.47083(12) 0.0405(10) Uani 1 1 d . . . . .
H92A H 0.7673 -0.0460 0.4711 0.061 Uiso 1 1 calc R U . . .
H92B H 0.7211 -0.0146 0.4745 0.061 Uiso 1 1 calc R U . . .
H92C H 0.7852 -0.0091 0.4932 0.061 Uiso 1 1 calc R U . . .
C93A C 0.84317(16) -0.01050(12) 0.42486(13) 0.0414(11) Uani 1 1 d . . . . .
H93A H 0.8515 -0.0362 0.4256 0.062 Uiso 1 1 calc R U . . .
H93B H 0.8649 0.0014 0.4474 0.062 Uiso 1 1 calc R U . . .
H93C H 0.8543 -0.0005 0.3986 0.062 Uiso 1 1 calc R U . . .
C94A C 0.7673(2) 0.03585(11) 0.42846(14) 0.0498(12) Uani 1 1 d . . . . .
H94A H 0.7918 0.0478 0.4495 0.075 Uiso 1 1 calc R U . . .
H94B H 0.7269 0.0401 0.4338 0.075 Uiso 1 1 calc R U . . .
H94C H 0.7754 0.0454 0.4014 0.075 Uiso 1 1 calc R U . . .
C95A C 0.54549(14) 0.92762(9) 0.27214(11) 0.0217(7) Uani 1 1 d . . . . .
C96A C 0.5000 -0.01554(13) 0.2500 0.0235(11) Uani 1 2 d S T P . .
C1B C 0.3778(2) 0.43783(14) 0.2976(2) 0.0634(16) Uani 1 1 d . . . . .
C2B C 0.3910(2) 0.40592(17) 0.32097(17) 0.0641(15) Uani 1 1 d . . . . .
C3B C 0.3771(2) 0.37446(14) 0.2974(2) 0.0628(16) Uani 1 1 d . . . . .
C4B C 0.3532(2) 0.38593(17) 0.2567(2) 0.0720(17) Uani 1 1 d . . . . .
C5B C 0.3533(2) 0.42642(16) 0.2574(2) 0.0733(18) Uani 1 1 d . . . . .
C6B C 0.4134(2) 0.46815(14) 0.3003(2) 0.0700(17) Uani 1 1 d . . . . .
C7B C 0.4642(3) 0.46720(17) 0.32733(19) 0.0733(17) Uani 1 1 d . . . . .
C8B C 0.4772(3) 0.4376(2) 0.34976(18) 0.0804(19) Uani 1 1 d . . . . .
C9B C 0.4416(3) 0.40590(19) 0.34727(17) 0.0795(19) Uani 1 1 d . . . . .
C10B C 0.4768(3) 0.37473(18) 0.34977(16) 0.0744(17) Uani 1 1 d . . . . .
C11B C 0.4636(3) 0.34527(15) 0.32695(18) 0.0673(16) Uani 1 1 d . . . . .
C12B C 0.4126(2) 0.34457(14) 0.2998(2) 0.0684(16) Uani 1 1 d . . . . .
C13B C 0.4253(2) 0.32557(12) 0.2637(2) 0.0599(15) Uani 1 1 d . . . . .
C14B C 0.4014(2) 0.33665(13) 0.2260(2) 0.0639(15) Uani 1 1 d . . . . .
C15B C 0.3658(2) 0.36766(17) 0.2226(2) 0.0786(19) Uani 1 1 d . . . . .
C16B C 0.3773(2) 0.38787(17) 0.18562(19) 0.0677(16) Uani 1 1 d . . . . .
C17B C 0.3776(2) 0.42459(17) 0.1861(2) 0.0709(17) Uani 1 1 d . . . . .
C18B C 0.3655(2) 0.44486(16) 0.2230(2) 0.0786(19) Uani 1 1 d . . . . .
C19B C 0.4013(2) 0.47583(13) 0.2265(2) 0.0666(16) Uani 1 1 d . . . . .
C20B C 0.4254(2) 0.48728(12) 0.2640(2) 0.0634(15) Uani 1 1 d . . . . .
C21B C 0.5380(3) 0.4250(2) 0.35405(17) 0.0750(17) Uani 1 1 d . . . . .
C22B C 0.5379(3) 0.38688(19) 0.35369(16) 0.0733(17) Uani 1 1 d . . . . .
C23B C 0.5102(3) 0.32542(13) 0.30593(19) 0.0680(16) Uani 1 1 d . . . . .
C24B C 0.4848(2) 0.31379(11) 0.26731(18) 0.0586(14) Uani 1 1 d . . . . .
C25B C 0.4366(3) 0.33674(14) 0.1905(2) 0.0726(17) Uani 1 1 d . . . . .
C26B C 0.4216(3) 0.36865(16) 0.16547(19) 0.0751(18) Uani 1 1 d . . . . .
C27B C 0.4853(2) 0.49893(10) 0.26748(19) 0.0632(15) Uani 1 1 d . . . . .
C28B C 0.5112(3) 0.48699(14) 0.3058(2) 0.0777(19) Uani 1 1 d . . . . .
C29B C 0.5782(3) 0.44382(16) 0.33470(19) 0.0748(18) Uani 1 1 d . . . . .
C30B C 0.4361(3) 0.47562(16) 0.1905(2) 0.0789(18) Uani 1 1 d . . . . .
C1S C 0.73929(17) 0.03834(12) 0.67224(14) 0.0430(11) Uani 1 1 d . . . . .
C2S C 0.77051(18) 0.01215(12) 0.65404(16) 0.0483(12) Uani 1 1 d . . . . .
H2S H 0.7761 -0.0102 0.6675 0.058 Uiso 1 1 calc R U . . .
C3S C 0.79407(19) 0.01762(11) 0.61638(15) 0.0483(12) Uani 1 1 d . . . . .
H3S H 0.8156 -0.0010 0.6047 0.058 Uiso 1 1 calc R U . . .
C4S C 0.78689(17) 0.04948(12) 0.59559(13) 0.0402(10) Uani 1 1 d . . . . .
C5S C 0.75560(18) 0.07604(12) 0.61407(15) 0.0465(11) Uani 1 1 d . . . . .
H5S H 0.7500 0.0985 0.6007 0.056 Uiso 1 1 calc R U . . .
C6S C 0.73273(18) 0.07035(12) 0.65131(15) 0.0482(11) Uani 1 1 d . . . . .
H6S H 0.7116 0.0891 0.6632 0.058 Uiso 1 1 calc R U . . .
C7S C 0.8130(2) 0.05634(15) 0.55522(16) 0.0663(15) Uani 1 1 d . . . . .
H7S1 H 0.8432 0.0745 0.5588 0.100 Uiso 1 1 calc R U . . .
H7S2 H 0.7833 0.0650 0.5353 0.100 Uiso 1 1 calc R U . . .
H7S3 H 0.8295 0.0341 0.5451 0.100 Uiso 1 1 calc R U . . .
C8S C 0.7147(2) 0.03297(16) 0.71358(15) 0.0665(15) Uani 1 1 d . . . . .
H8S1 H 0.7332 0.0495 0.7334 0.100 Uiso 1 1 calc R U . . .
H8S2 H 0.7215 0.0082 0.7227 0.100 Uiso 1 1 calc R U . . .
H8S3 H 0.6733 0.0376 0.7115 0.100 Uiso 1 1 calc R U . . .
C1T C 0.59465(18) 0.12482(12) 0.67308(14) 0.0437(11) Uani 1 1 d . . . . .
C2T C 0.57300(19) 0.15399(14) 0.65180(14) 0.0486(12) Uani 1 1 d . . . . .
H2T H 0.5464 0.1504 0.6291 0.058 Uiso 1 1 calc R U . . .
C3T C 0.58917(19) 0.18831(13) 0.66275(14) 0.0490(12) Uani 1 1 d . . . . .
H3T H 0.5726 0.2080 0.6479 0.059 Uiso 1 1 calc R U . . .
C4T C 0.62913(18) 0.19505(12) 0.69505(14) 0.0430(11) Uani 1 1 d . . . . .
C5T C 0.65048(18) 0.16561(12) 0.71658(14) 0.0436(11) Uani 1 1 d . . . . .
H5T H 0.6774 0.1692 0.7390 0.052 Uiso 1 1 calc R U . . .
C6T C 0.63348(18) 0.13116(13) 0.70623(14) 0.0462(11) Uani 1 1 d . . . . .
H6T H 0.6484 0.1115 0.7219 0.055 Uiso 1 1 calc R U . . .
C7T C 0.5776(2) 0.08686(13) 0.66074(16) 0.0595(14) Uani 1 1 d . . . . .
H7T1 H 0.5775 0.0717 0.6853 0.089 Uiso 1 1 calc R U . . .
H7T2 H 0.6052 0.0773 0.6418 0.089 Uiso 1 1 calc R U . . .
H7T3 H 0.5392 0.0871 0.6472 0.089 Uiso 1 1 calc R U . . .
C8T C 0.6480(2) 0.23229(13) 0.70616(17) 0.0598(14) Uani 1 1 d . . . . .
H8T1 H 0.6407 0.2482 0.6825 0.090 Uiso 1 1 calc R U . . .
H8T2 H 0.6891 0.2322 0.7139 0.090 Uiso 1 1 calc R U . . .
H8T3 H 0.6265 0.2408 0.7293 0.090 Uiso 1 1 calc R U . . .
C1U C 0.47879(19) 0.19925(13) 0.53747(15) 0.0503(12) Uani 1 1 d . . . . .
C2U C 0.4678(2) 0.23163(15) 0.51865(15) 0.0591(14) Uani 1 1 d . . . . .
H2U H 0.4925 0.2398 0.4983 0.071 Uiso 1 1 calc R U . . .
C3U C 0.4215(2) 0.25260(14) 0.52876(15) 0.0550(13) Uani 1 1 d . . . . .
H3U H 0.4154 0.2751 0.5157 0.066 Uiso 1 1 calc R U . . .
C4U C 0.38417(19) 0.24116(13) 0.55765(14) 0.0497(12) Uani 1 1 d . . . . .
C5U C 0.39463(19) 0.20815(13) 0.57601(14) 0.0495(12) Uani 1 1 d . . . . .
H5U H 0.3693 0.1995 0.5957 0.059 Uiso 1 1 calc R U . . .
C6U C 0.44124(19) 0.18768(12) 0.56613(14) 0.0472(11) Uani 1 1 d . . . . .
H6U H 0.4476 0.1652 0.5793 0.057 Uiso 1 1 calc R U . . .
C7U C 0.5309(2) 0.17716(16) 0.52819(18) 0.0741(17) Uani 1 1 d . . . . .
H7U1 H 0.5416 0.1819 0.5000 0.111 Uiso 1 1 calc R U . . .
H7U2 H 0.5220 0.1517 0.5312 0.111 Uiso 1 1 calc R U . . .
H7U3 H 0.5629 0.1836 0.5474 0.111 Uiso 1 1 calc R U . . .
C8U C 0.3337(2) 0.26340(15) 0.56874(17) 0.0691(15) Uani 1 1 d . . . . .
H8U1 H 0.3249 0.2586 0.5973 0.104 Uiso 1 1 calc R U . . .
H8U2 H 0.3004 0.2573 0.5506 0.104 Uiso 1 1 calc R U . . .
H8U3 H 0.3429 0.2889 0.5656 0.104 Uiso 1 1 calc R U . . .
C1V C 0.95543(18) 0.19663(12) 0.39659(12) 0.0388(10) Uani 1 1 d . . . . .
C2V C 0.9135(2) 0.17084(12) 0.39679(14) 0.0485(11) Uani 1 1 d . . . . .
H2V H 0.9236 0.1465 0.3923 0.058 Uiso 1 1 calc R U . . .
C3V C 0.8573(2) 0.17918(13) 0.40335(15) 0.0537(12) Uani 1 1 d . . . . .
H3V H 0.8294 0.1607 0.4029 0.064 Uiso 1 1 calc R U . . .
C4V C 0.84081(18) 0.21422(12) 0.41057(13) 0.0441(11) Uani 1 1 d . . . . .
C5V C 0.88273(19) 0.24006(12) 0.41057(14) 0.0457(11) Uani 1 1 d . . . . .
H5V H 0.8729 0.2643 0.4155 0.055 Uiso 1 1 calc R U . . .
C6V C 0.93918(19) 0.23137(12) 0.40356(14) 0.0445(11) Uani 1 1 d . . . . .
H6V H 0.9672 0.2498 0.4036 0.053 Uiso 1 1 calc R U . . .
C7V C 0.7792(2) 0.22385(16) 0.41915(18) 0.0691(15) Uani 1 1 d . . . . .
H7V1 H 0.7529 0.2112 0.3997 0.104 Uiso 1 1 calc R U . . .
H7V2 H 0.7737 0.2498 0.4160 0.104 Uiso 1 1 calc R U . . .
H7V3 H 0.7712 0.2168 0.4472 0.104 Uiso 1 1 calc R U . . .
C8V C 1.01667(18) 0.18725(14) 0.38898(14) 0.0542(13) Uani 1 1 d . . . . .
H8V1 H 1.0312 0.2035 0.3684 0.081 Uiso 1 1 calc R U . . .
H8V2 H 1.0186 0.1625 0.3790 0.081 Uiso 1 1 calc R U . . .
H8V3 H 1.0401 0.1896 0.4146 0.081 Uiso 1 1 calc R U . . .
C1W C 0.31371(18) 0.17785(13) 0.44405(14) 0.0464(11) Uani 1 1 d . . . . .
C2W C 0.33770(18) 0.15179(15) 0.46987(14) 0.0522(13) Uani 1 1 d . . . . .
H2W H 0.3639 0.1586 0.4917 0.063 Uiso 1 1 calc R U . . .
C3W C 0.32398(19) 0.11587(15) 0.46424(14) 0.0522(12) Uani 1 1 d . . . . .
H3W H 0.3412 0.0986 0.4823 0.063 Uiso 1 1 calc R U . . .
C4W C 0.28558(17) 0.10458(12) 0.43280(13) 0.0426(11) Uani 1 1 d . . . . .
C5W C 0.26312(17) 0.13100(12) 0.40705(14) 0.0421(10) Uani 1 1 d . . . . .
H5W H 0.2376 0.1243 0.3848 0.050 Uiso 1 1 calc R U . . .
C6W C 0.27634(18) 0.16676(12) 0.41246(14) 0.0444(11) Uani 1 1 d . . . . .
H6W H 0.2595 0.1840 0.3942 0.053 Uiso 1 1 calc R U . . .
C7W C 0.3270(2) 0.21682(15) 0.45110(16) 0.0654(15) Uani 1 1 d . . . . .
H7W1 H 0.3686 0.2205 0.4509 0.098 Uiso 1 1 calc R U . . .
H7W2 H 0.3133 0.2242 0.4777 0.098 Uiso 1 1 calc R U . . .
H7W3 H 0.3079 0.2311 0.4293 0.098 Uiso 1 1 calc R U . . .
C8W C 0.27084(19) 0.06591(12) 0.42672(15) 0.0528(12) Uani 1 1 d . . . . .
H8W1 H 0.2292 0.0628 0.4278 0.079 Uiso 1 1 calc R U . . .
H8W2 H 0.2903 0.0516 0.4485 0.079 Uiso 1 1 calc R U . . .
H8W3 H 0.2833 0.0580 0.3999 0.079 Uiso 1 1 calc R U . . .
C1X C 0.5548(4) 0.9590(3) 0.4917(3) 0.056(3) Uani 0.7 1 d D . P A 1
C2X C 0.5564(4) 0.9861(3) 0.4636(3) 0.057(2) Uani 0.7 1 d D . P A 1
H2X H 0.5386 0.9830 0.4370 0.069 Uiso 0.7 1 calc R U P A 1
C3X C 0.5840(7) 1.0180(3) 0.4738(4) 0.062(4) Uani 0.7 1 d D . P A 1
H3X H 0.5844 1.0367 0.4540 0.075 Uiso 0.7 1 calc R U P A 1
C4X C 0.6112(3) 1.0234(2) 0.5124(2) 0.0513(19) Uani 0.7 1 d D . P A 1
C5X C 0.6082(3) 0.9951(2) 0.5398(3) 0.058(2) Uani 0.7 1 d D . P A 1
H5X H 0.6253 0.9980 0.5667 0.069 Uiso 0.7 1 calc R U P A 1
C6X C 0.5826(4) 0.9644(3) 0.5304(2) 0.048(3) Uani 0.7 1 d D . P A 1
H6X H 0.5830 0.9456 0.5502 0.058 Uiso 0.7 1 calc R U P A 1
C7X C 0.5252(4) 0.9234(2) 0.4823(3) 0.086(3) Uani 0.7 1 d D . P A 1
H7X1 H 0.5515 0.9036 0.4896 0.129 Uiso 0.7 1 calc R U P A 1
H7X2 H 0.5142 0.9221 0.4529 0.129 Uiso 0.7 1 calc R U P A 1
H7X3 H 0.4908 0.9214 0.4982 0.129 Uiso 0.7 1 calc R U P A 1
C8X C 0.6404(4) 1.0582(2) 0.5238(3) 0.091(3) Uani 0.7 1 d D . P A 1
H8X1 H 0.6380 1.0625 0.5533 0.137 Uiso 0.7 1 calc R U P A 1
H8X2 H 0.6213 1.0778 0.5085 0.137 Uiso 0.7 1 calc R U P A 1
H8X3 H 0.6808 1.0571 0.5169 0.137 Uiso 0.7 1 calc R U P A 1
C1X' C 0.5450(8) 0.9641(4) 0.4641(5) 0.056(6) Uani 0.3 1 d D U P B 2
C2X' C 0.5582(11) 0.9504(5) 0.5022(6) 0.046(7) Uani 0.3 1 d D U P B 2
H2X' H 0.5472 0.9266 0.5086 0.056 Uiso 0.3 1 calc R U P B 2
C3X' C 0.588(2) 0.9711(8) 0.5316(7) 0.12(2) Uani 0.3 1 d D U P B 2
H3X' H 0.5941 0.9618 0.5586 0.147 Uiso 0.3 1 calc R U P B 2
C4X' C 0.6079(11) 1.0053(5) 0.5225(5) 0.068(9) Uani 0.3 1 d D U P B 2
C5X' C 0.593(2) 1.0180(7) 0.4835(7) 0.063(12) Uani 0.3 1 d D U P B 2
H5X' H 0.6054 1.0414 0.4764 0.075 Uiso 0.3 1 calc R U P B 2
C6X' C 0.5630(13) 0.9991(6) 0.4556(6) 0.079(11) Uani 0.3 1 d D U P B 2
H6X' H 0.5534 1.0095 0.4295 0.094 Uiso 0.3 1 calc R U P B 2
C7X' C 0.5091(8) 0.9434(5) 0.4317(6) 0.093(7) Uani 0.3 1 d D U P B 2
H7X4 H 0.5346 0.9307 0.4137 0.139 Uiso 0.3 1 calc R U P B 2
H7X5 H 0.4849 0.9601 0.4154 0.139 Uiso 0.3 1 calc R U P B 2
H7X6 H 0.4847 0.9261 0.4452 0.139 Uiso 0.3 1 calc R U P B 2
C8X' C 0.6429(10) 1.0269(6) 0.5537(6) 0.107(8) Uani 0.3 1 d D U P B 2
H8X4 H 0.6438 1.0520 0.5450 0.160 Uiso 0.3 1 calc R U P B 2
H8X5 H 0.6821 1.0174 0.5560 0.160 Uiso 0.3 1 calc R U P B 2
H8X6 H 0.6256 1.0252 0.5804 0.160 Uiso 0.3 1 calc R U P B 2
C1Y C 0.4269(3) 0.05132(17) 0.35650(17) 0.0755(19) Uani 1 1 d . . . . .
C2Y C 0.3988(2) 0.08125(18) 0.36367(17) 0.0696(16) Uani 1 1 d . . . . .
H2Y H 0.3595 0.0825 0.3548 0.083 Uiso 1 1 calc R U . . .
C3Y C 0.4219(2) 0.10969(16) 0.38241(16) 0.0618(14) Uani 1 1 d . . . . .
H3Y H 0.3987 0.1303 0.3860 0.074 Uiso 1 1 calc R U . . .
C4Y C 0.4771(3) 0.11026(15) 0.39648(15) 0.0595(14) Uani 1 1 d . . . . .
C5Y C 0.5098(2) 0.0802(2) 0.39083(18) 0.0765(19) Uani 1 1 d . . . . .
H5Y H 0.5489 0.0798 0.4005 0.092 Uiso 1 1 calc R U . . .
C6Y C 0.4855(4) 0.04954(16) 0.3707(2) 0.091(3) Uani 1 1 d . . . . .
H6Y H 0.5077 0.0286 0.3668 0.109 Uiso 1 1 calc R U . . .
C7Y C 0.4013(5) 0.0190(2) 0.3358(2) 0.201(6) Uani 1 1 d . . . . .
H7Y1 H 0.3661 0.0122 0.3490 0.302 Uiso 1 1 calc R U . . .
H7Y2 H 0.4288 -0.0009 0.3379 0.302 Uiso 1 1 calc R U . . .
H7Y3 H 0.3922 0.0244 0.3068 0.302 Uiso 1 1 calc R U . . .
C8Y C 0.5032(4) 0.1433(2) 0.4175(2) 0.131(3) Uani 1 1 d . . . . .
H8Y1 H 0.4756 0.1536 0.4359 0.196 Uiso 1 1 calc R U . . .
H8Y2 H 0.5126 0.1611 0.3968 0.196 Uiso 1 1 calc R U . . .
H8Y3 H 0.5383 0.1365 0.4335 0.196 Uiso 1 1 calc R U . . .
C1Z C 0.7533(3) 0.17010(16) 0.5889(3) 0.094(2) Uani 1 1 d . . . . .
C2Z C 0.6995(2) 0.16231(14) 0.5732(2) 0.0796(19) Uani 1 1 d . . . . .
H2Z H 0.6682 0.1650 0.5905 0.096 Uiso 1 1 calc R U . . .
C3Z C 0.6880(3) 0.15056(15) 0.5326(3) 0.083(2) Uani 1 1 d . . . . .
H3Z H 0.6497 0.1447 0.5237 0.100 Uiso 1 1 calc R U . . .
C4Z C 0.7311(4) 0.14740(17) 0.5056(3) 0.106(3) Uani 1 1 d . . . . .
C5Z C 0.7889(4) 0.1565(2) 0.5227(4) 0.132(4) Uani 1 1 d . . . . .
H5Z H 0.8214 0.1546 0.5063 0.159 Uiso 1 1 calc R U . . .
C6Z C 0.7947(4) 0.1680(2) 0.5633(4) 0.133(4) Uani 1 1 d . . . . .
H6Z H 0.8320 0.1748 0.5734 0.159 Uiso 1 1 calc R U . . .
C7Z C 0.7660(4) 0.18061(18) 0.6331(3) 0.134(3) Uani 1 1 d . . . . .
H7Z1 H 0.8063 0.1880 0.6368 0.201 Uiso 1 1 calc R U . . .
H7Z2 H 0.7590 0.1601 0.6509 0.201 Uiso 1 1 calc R U . . .
H7Z3 H 0.7411 0.2006 0.6402 0.201 Uiso 1 1 calc R U . . .
C8Z C 0.7195(5) 0.1348(2) 0.4627(3) 0.169(5) Uani 1 1 d . . . . .
H8Z1 H 0.6782 0.1311 0.4576 0.254 Uiso 1 1 calc R U . . .
H8Z2 H 0.7397 0.1121 0.4586 0.254 Uiso 1 1 calc R U . . .
H8Z3 H 0.7330 0.1527 0.4435 0.254 Uiso 1 1 calc R U . . .
N1A N 0.57839(11) 0.23557(7) 0.28077(9) 0.0232(7) Uani 1 1 d . . . . .
N2A N 0.46211(11) 0.23565(7) 0.30475(9) 0.0205(6) Uani 1 1 d . . . . .
N3A N 0.58013(11) 0.57911(7) 0.27818(9) 0.0200(6) Uani 1 1 d . . . . .
N4A N 0.46438(11) 0.57851(7) 0.30556(8) 0.0187(6) Uani 1 1 d . . . . .
N5A N 0.5000 0.17175(10) 0.2500 0.0210(9) Uani 1 2 d S T P . .
N6A N 0.5000 0.05995(10) 0.2500 0.0218(9) Uani 1 2 d S T P . .
N7A N 0.5000 0.64446(10) 0.2500 0.0214(9) Uani 1 2 d S T P . .
N8A N 0.5000 0.75720(10) 0.2500 0.0241(9) Uani 1 2 d S T P . .
O1A O 0.55353(11) 0.31254(7) 0.47846(8) 0.0361(6) Uani 1 1 d . . . . .
O2A O 0.57710(11) 0.50551(6) 0.48023(8) 0.0319(6) Uani 1 1 d . . . . .
O3A O 0.59326(11) 0.05992(6) 0.27288(9) 0.0387(7) Uani 1 1 d . . . . .
O4A O 0.55523(11) 0.75739(6) 0.30979(8) 0.0346(6) Uani 1 1 d . . . . .
O5A O 0.58594(9) 0.88769(6) 0.34514(7) 0.0246(5) Uani 1 1 d . . . . .
O6A O 0.64254(9) -0.07004(6) 0.29899(7) 0.0243(5) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.58696(2) 0.2500 0.01792(13) Uani 1 2 d S T P . .
Zn2 Zn 0.5000 0.22873(2) 0.2500 0.02000(14) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A N1A 1.362(4) . ?
C1A C16A 1.396(5) 2_655 ?
C1A C2A 1.436(5) . ?
C2A C3A 1.356(5) . ?
C3A C4A 1.441(5) . ?
C4A N1A 1.372(5) . ?
C4A C5A 1.401(5) . ?
C5A C12A 1.415(5) . ?
C5A C6A 1.494(5) . ?
C6A C11A 1.390(5) . ?
C6A C7A 1.392(5) . ?
C7A C8A 1.393(5) . ?
C8A O1A 1.365(4) . ?
C8A C9A 1.390(5) . ?
C9A C10A 1.378(5) . ?
C10A C11A 1.387(5) . ?
C12A N2A 1.375(4) . ?
C12A C13A 1.440(5) . ?
C13A C14A 1.355(5) . ?
C14A C15A 1.433(5) . ?
C15A N2A 1.371(4) . ?
C15A C16A 1.411(5) . ?
C16A C1A 1.396(5) 2_655 ?
C16A C17A 1.498(5) . ?
C17A C22A 1.397(5) . ?
C17A C18A 1.401(5) . ?
C18A C19A 1.383(5) . ?
C18A C23A 1.506(5) . ?
C19A C20A 1.383(5) . ?
C20A C21A 1.380(5) . ?
C20A C24A 1.518(5) . ?
C21A C22A 1.399(5) . ?
C22A C25A 1.504(5) . ?
C26A O1A 1.437(4) . ?
C26A C27A 1.499(5) . ?
C27A C28A 1.521(5) . ?
C28A C29A 1.509(5) . ?
C29A C30A 1.524(5) . ?
C30A C31A 1.503(5) . ?
C31A O2A 1.437(4) . ?
C32A O2A 1.368(4) . ?
C32A C33A 1.386(5) . ?
C32A C37A 1.388(5) . ?
C33A C34A 1.377(5) . ?
C34A C35A 1.389(5) . ?
C35A C36A 1.390(5) . ?
C36A C37A 1.396(5) . ?
C36A C42A 1.488(5) . ?
C38A N3A 1.366(4) . ?
C38A C47A 1.399(5) 2_655 ?
C38A C39A 1.444(5) . ?
C39A C40A 1.346(5) . ?
C40A C41A 1.440(5) . ?
C41A N3A 1.377(4) . ?
C41A C42A 1.399(5) . ?
C42A C43A 1.418(4) . ?
C43A N4A 1.368(4) . ?
C43A C44A 1.443(5) . ?
C44A C45A 1.351(5) . ?
C45A C46A 1.434(5) . ?
C46A N4A 1.366(4) . ?
C46A C47A 1.408(5) . ?
C47A C38A 1.399(5) 2_655 ?
C47A C48A 1.498(5) . ?
C48A C53A 1.404(5) . ?
C48A C49A 1.407(5) . ?
C49A C50A 1.386(5) . ?
C49A C54A 1.505(5) . ?
C50A C51A 1.382(6) . ?
C51A C52A 1.380(6) . ?
C51A C55A 1.517(5) . ?
C52A C53A 1.388(5) . ?
C53A C56A 1.507(5) . ?
C57A N5A 1.336(4) . ?
C57A C58A 1.374(5) . ?
C58A C59A 1.366(4) . ?
C59A C58A 1.366(4) 2_655 ?
C59A N6A 1.439(6) . ?
C60A O3A 1.204(4) . ?
C60A N6A 1.404(4) . ?
C60A C84A 1.478(5) . ?
C61A N7A 1.330(4) . ?
C61A C62A 1.384(5) . ?
C62A C63A 1.385(4) . ?
C63A C62A 1.385(4) 2_655 ?
C63A N8A 1.426(6) . ?
C64A O4A 1.217(4) . ?
C64A N8A 1.413(4) . ?
C64A C65A 1.466(5) . ?
C65A C66A 1.379(5) . ?
C65A C70A 1.407(4) . ?
C66A C67A 1.387(5) . ?
C67A O5A 1.379(4) . ?
C67A C68A 1.389(5) . ?
C68A C69A 1.442(4) . ?
C68A C95A 1.465(4) . ?
C69A C70A 1.396(6) . ?
C69A C68A 1.442(4) 2_655 ?
C70A C65A 1.407(4) 2_655 ?
C71A C72A 1.373(5) . ?
C71A C76A 1.375(5) . ?
C71A O5A 1.403(4) . ?
C72A C73A 1.394(5) . ?
C73A C74A 1.384(5) . ?
C74A C75A 1.390(5) . ?
C74A C77A 1.535(5) . ?
C75A C76A 1.389(5) . ?
C77A C79A 1.514(5) . ?
C77A C78A 1.526(5) . ?
C77A C80A 1.542(5) . ?
C81A C95A 1.429(4) . ?
C81A C95A 1.429(4) 2_655 ?
C81A C96A 1.436(6) 1_565 ?
C82A O6A 1.369(4) . ?
C82A C95A 1.395(5) 1_545 ?
C82A C83A 1.401(5) . ?
C83A C84A 1.366(5) . ?
C84A C96A 1.406(4) . ?
C85A C86A 1.379(5) . ?
C85A C90A 1.381(5) . ?
C85A O6A 1.406(4) . ?
C86A C87A 1.391(5) . ?
C87A C88A 1.394(5) . ?
C88A C89A 1.395(5) . ?
C88A C91A 1.535(5) . ?
C89A C90A 1.378(5) . ?
C91A C93A 1.521(5) . ?
C91A C94A 1.535(6) . ?
C91A C92A 1.541(6) . ?
C95A C82A 1.395(5) 1_565 ?
C96A C84A 1.406(4) 2_655 ?
C96A C81A 1.435(6) 1_545 ?
C1B C6B 1.403(7) . ?
C1B C2B 1.438(8) . ?
C1B C5B 1.470(8) . ?
C2B C9B 1.424(8) . ?
C2B C3B 1.432(8) . ?
C3B C12B 1.389(7) . ?
C3B C4B 1.477(8) . ?
C4B C15B 1.349(8) . ?
C4B C5B 1.511(8) . ?
C5B C18B 1.357(8) . ?
C6B C20B 1.421(8) . ?
C6B C7B 1.442(8) . ?
C7B C8B 1.351(8) . ?
C7B C28B 1.522(9) . ?
C8B C9B 1.446(9) . ?
C8B C21B 1.495(9) . ?
C9B C10B 1.424(8) . ?
C10B C11B 1.355(8) . ?
C10B C22B 1.495(9) . ?
C11B C12B 1.448(8) . ?
C11B C23B 1.508(8) . ?
C12B C13B 1.417(8) . ?
C13B C14B 1.387(8) . ?
C13B C24B 1.455(7) . ?
C14B C15B 1.425(8) . ?
C14B C25B 1.454(8) . ?
C15B C16B 1.459(8) . ?
C16B C17B 1.370(8) . ?
C16B C26B 1.443(9) . ?
C17B C29B 1.451(9) 2_655 ?
C17B C18B 1.459(9) . ?
C18B C19B 1.426(8) . ?
C19B C20B 1.389(8) . ?
C19B C30B 1.462(9) . ?
C20B C27B 1.464(8) . ?
C21B C29B 1.352(9) . ?
C21B C22B 1.424(9) . ?
C22B C26B 1.343(8) 2_655 ?
C23B C25B 1.310(8) 2_655 ?
C23B C24B 1.433(8) . ?
C24B C24B 1.363(10) 2_655 ?
C25B C23B 1.310(8) 2_655 ?
C25B C26B 1.476(8) . ?
C26B C22B 1.343(8) 2_655 ?
C27B C27B 1.359(11) 2_655 ?
C27B C28B 1.433(8) . ?
C28B C30B 1.300(8) 2_655 ?
C29B C17B 1.452(9) 2_655 ?
C29B C30B 1.472(8) 2_655 ?
C30B C28B 1.300(8) 2_655 ?
C30B C29B 1.472(8) 2_655 ?
C1S C2S 1.371(6) . ?
C1S C6S 1.380(6) . ?
C1S C8S 1.505(6) . ?
C2S C3S 1.385(6) . ?
C3S C4S 1.375(6) . ?
C4S C5S 1.386(6) . ?
C4S C7S 1.500(6) . ?
C5S C6S 1.367(6) . ?
C1T C2T 1.374(6) . ?
C1T C6T 1.396(6) . ?
C1T C7T 1.520(6) . ?
C2T C3T 1.377(6) . ?
C3T C4T 1.395(6) . ?
C4T C5T 1.383(6) . ?
C4T C8T 1.497(6) . ?
C5T C6T 1.382(6) . ?
C1U C2U 1.374(7) . ?
C1U C6U 1.381(6) . ?
C1U C7U 1.512(7) . ?
C2U C3U 1.387(7) . ?
C3U C4U 1.382(6) . ?
C4U C5U 1.386(6) . ?
C4U C8U 1.499(7) . ?
C5U C6U 1.380(6) . ?
C1V C6V 1.373(6) . ?
C1V C2V 1.372(6) . ?
C1V C8V 1.504(6) . ?
C2V C3V 1.374(6) . ?
C3V C4V 1.386(6) . ?
C4V C5V 1.373(6) . ?
C4V C7V 1.521(6) . ?
C5V C6V 1.386(6) . ?
C1W C6W 1.380(6) . ?
C1W C2W 1.386(7) . ?
C1W C7W 1.502(7) . ?
C2W C3W 1.388(7) . ?
C3W C4W 1.393(6) . ?
C4W C5W 1.381(6) . ?
C4W C8W 1.494(6) . ?
C5W C6W 1.379(6) . ?
C1X C2X 1.366(14) . ?
C1X C6X 1.405(11) . ?
C1X C7X 1.523(11) . ?
C2X C3X 1.388(14) . ?
C3X C4X 1.398(15) . ?
C4X C5X 1.384(12) . ?
C4X C8X 1.505(10) . ?
C5X C6X 1.324(14) . ?
C1X' C2X' 1.365(14) . ?
C1X' C6X' 1.405(12) . ?
C1X' C7X' 1.524(12) . ?
C2X' C3X' 1.387(15) . ?
C3X' C4X' 1.398(16) . ?
C4X' C5X' 1.384(13) . ?
C4X' C8X' 1.505(11) . ?
C5X' C6X' 1.324(15) . ?
C1Y C2Y 1.321(8) . ?
C1Y C6Y 1.424(9) . ?
C1Y C7Y 1.494(8) . ?
C2Y C3Y 1.325(8) . ?
C3Y C4Y 1.347(7) . ?
C4Y C5Y 1.375(8) . ?
C4Y C8Y 1.524(8) . ?
C5Y C6Y 1.422(9) . ?
C1Z C6Z 1.311(11) . ?
C1Z C2Z 1.363(8) . ?
C1Z C7Z 1.509(11) . ?
C2Z C3Z 1.406(9) . ?
C3Z C4Z 1.374(9) . ?
C4Z C5Z 1.474(12) . ?
C4Z C8Z 1.490(12) . ?
C5Z C6Z 1.393(13) . ?
N1A Zn2 2.058(3) . ?
N2A Zn2 2.047(3) . ?
N3A Zn1 2.063(3) . ?
N4A Zn1 2.055(3) . ?
N5A C57A 1.336(4) 2_655 ?
N5A Zn2 2.126(4) . ?
N6A C60A 1.404(4) 2_655 ?
N7A C61A 1.330(4) 2_655 ?
N7A Zn1 2.146(4) . ?
N8A C64A 1.413(4) 2_655 ?
Zn1 N4A 2.055(3) 2_655 ?
Zn1 N3A 2.063(3) 2_655 ?
Zn2 N2A 2.047(3) 2_655 ?
Zn2 N1A 2.058(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C1A C16A 125.8(3) . 2_655 ?
N1A C1A C2A 109.9(3) . . ?
C16A C1A C2A 124.3(3) 2_655 . ?
C3A C2A C1A 107.0(3) . . ?
C2A C3A C4A 106.9(3) . . ?
N1A C4A C5A 125.2(3) . . ?
N1A C4A C3A 109.3(3) . . ?
C5A C4A C3A 125.5(3) . . ?
C4A C5A C12A 124.8(3) . . ?
C4A C5A C6A 117.5(3) . . ?
C12A C5A C6A 117.7(3) . . ?
C11A C6A C7A 119.3(3) . . ?
C11A C6A C5A 122.4(3) . . ?
C7A C6A C5A 118.3(3) . . ?
C6A C7A C8A 119.9(3) . . ?
O1A C8A C9A 116.2(3) . . ?
O1A C8A C7A 123.2(3) . . ?
C9A C8A C7A 120.6(3) . . ?
C10A C9A C8A 119.0(4) . . ?
C9A C10A C11A 120.9(3) . . ?
C10A C11A C6A 120.2(3) . . ?
N2A C12A C5A 125.1(3) . . ?
N2A C12A C13A 109.3(3) . . ?
C5A C12A C13A 125.4(3) . . ?
C14A C13A C12A 107.1(3) . . ?
C13A C14A C15A 107.2(3) . . ?
N2A C15A C16A 125.4(3) . . ?
N2A C15A C14A 109.7(3) . . ?
C16A C15A C14A 124.9(3) . . ?
C1A C16A C15A 125.5(3) 2_655 . ?
C1A C16A C17A 117.0(3) 2_655 . ?
C15A C16A C17A 117.4(3) . . ?
C22A C17A C18A 120.0(3) . . ?
C22A C17A C16A 121.2(3) . . ?
C18A C17A C16A 118.8(3) . . ?
C19A C18A C17A 119.0(3) . . ?
C19A C18A C23A 119.9(3) . . ?
C17A C18A C23A 121.1(3) . . ?
C18A C19A C20A 122.2(4) . . ?
C21A C20A C19A 118.3(3) . . ?
C21A C20A C24A 121.0(3) . . ?
C19A C20A C24A 120.7(4) . . ?
C20A C21A C22A 121.6(3) . . ?
C17A C22A C21A 118.9(3) . . ?
C17A C22A C25A 120.1(3) . . ?
C21A C22A C25A 121.0(3) . . ?
O1A C26A C27A 107.1(3) . . ?
C26A C27A C28A 115.2(3) . . ?
C29A C28A C27A 114.3(3) . . ?
C28A C29A C30A 112.2(3) . . ?
C31A C30A C29A 112.4(3) . . ?
O2A C31A C30A 106.7(3) . . ?
O2A C32A C33A 115.4(3) . . ?
O2A C32A C37A 124.5(3) . . ?
C33A C32A C37A 120.0(3) . . ?
C34A C33A C32A 120.1(3) . . ?
C33A C34A C35A 120.4(3) . . ?
C34A C35A C36A 120.0(3) . . ?
C35A C36A C37A 119.4(3) . . ?
C35A C36A C42A 120.8(3) . . ?
C37A C36A C42A 119.8(3) . . ?
C32A C37A C36A 120.1(3) . . ?
N3A C38A C47A 125.5(3) . 2_655 ?
N3A C38A C39A 109.5(3) . . ?
C47A C38A C39A 124.9(3) 2_655 . ?
C40A C39A C38A 107.1(3) . . ?
C39A C40A C41A 107.4(3) . . ?
N3A C41A C42A 125.2(3) . . ?
N3A C41A C40A 109.2(3) . . ?
C42A C41A C40A 125.5(3) . . ?
C41A C42A C43A 125.3(3) . . ?
C41A C42A C36A 117.5(3) . . ?
C43A C42A C36A 117.1(3) . . ?
N4A C43A C42A 125.5(3) . . ?
N4A C43A C44A 109.5(3) . . ?
C42A C43A C44A 124.9(3) . . ?
C45A C44A C43A 106.7(3) . . ?
C44A C45A C46A 107.4(3) . . ?
N4A C46A C47A 125.9(3) . . ?
N4A C46A C45A 109.6(3) . . ?
C47A C46A C45A 124.4(3) . . ?
C38A C47A C46A 124.4(3) 2_655 . ?
C38A C47A C48A 118.5(3) 2_655 . ?
C46A C47A C48A 117.1(3) . . ?
C53A C48A C49A 119.6(3) . . ?
C53A C48A C47A 119.2(3) . . ?
C49A C48A C47A 121.2(3) . . ?
C50A C49A C48A 118.9(4) . . ?
C50A C49A C54A 121.3(3) . . ?
C48A C49A C54A 119.8(3) . . ?
C51A C50A C49A 122.2(4) . . ?
C52A C51A C50A 118.3(3) . . ?
C52A C51A C55A 120.7(4) . . ?
C50A C51A C55A 121.0(4) . . ?
C51A C52A C53A 121.9(4) . . ?
C52A C53A C48A 119.1(3) . . ?
C52A C53A C56A 119.7(3) . . ?
C48A C53A C56A 121.1(3) . . ?
N5A C57A C58A 122.6(4) . . ?
C59A C58A C57A 117.9(4) . . ?
C58A C59A C58A 120.8(4) 2_655 . ?
C58A C59A N6A 119.6(2) 2_655 . ?
C58A C59A N6A 119.6(2) . . ?
O3A C60A N6A 120.3(3) . . ?
O3A C60A C84A 123.4(3) . . ?
N6A C60A C84A 116.3(3) . . ?
N7A C61A C62A 123.7(3) . . ?
C61A C62A C63A 118.3(3) . . ?
C62A C63A C62A 118.8(4) . 2_655 ?
C62A C63A N8A 120.6(2) . . ?
C62A C63A N8A 120.6(2) 2_655 . ?
O4A C64A N8A 120.3(3) . . ?
O4A C64A C65A 123.5(3) . . ?
N8A C64A C65A 116.2(3) . . ?
C66A C65A C70A 119.9(3) . . ?
C66A C65A C64A 118.7(3) . . ?
C70A C65A C64A 121.4(3) . . ?
C65A C66A C67A 120.2(3) . . ?
O5A C67A C66A 119.0(3) . . ?
O5A C67A C68A 119.0(3) . . ?
C66A C67A C68A 121.8(3) . . ?
C67A C68A C69A 117.4(3) . . ?
C67A C68A C95A 125.5(3) . . ?
C69A C68A C95A 117.1(3) . . ?
C70A C69A C68A 119.3(2) . 2_655 ?
C70A C69A C68A 119.3(2) . . ?
C68A C69A C68A 121.4(4) 2_655 . ?
C69A C70A C65A 120.0(2) . . ?
C69A C70A C65A 120.0(2) . 2_655 ?
C65A C70A C65A 119.9(4) . 2_655 ?
C72A C71A C76A 120.5(3) . . ?
C72A C71A O5A 122.9(3) . . ?
C76A C71A O5A 116.5(3) . . ?
C71A C72A C73A 119.0(3) . . ?
C74A C73A C72A 122.2(3) . . ?
C73A C74A C75A 117.0(3) . . ?
C73A C74A C77A 122.2(3) . . ?
C75A C74A C77A 120.7(3) . . ?
C76A C75A C74A 121.5(3) . . ?
C71A C76A C75A 119.7(3) . . ?
C79A C77A C78A 108.9(3) . . ?
C79A C77A C74A 112.6(3) . . ?
C78A C77A C74A 110.3(3) . . ?
C79A C77A C80A 108.0(3) . . ?
C78A C77A C80A 109.0(4) . . ?
C74A C77A C80A 107.9(3) . . ?
C95A C81A C95A 122.7(4) . 2_655 ?
C95A C81A C96A 118.7(2) . 1_565 ?
C95A C81A C96A 118.7(2) 2_655 1_565 ?
O6A C82A C95A 119.6(3) . 1_545 ?
O6A C82A C83A 118.4(3) . . ?
C95A C82A C83A 121.9(3) 1_545 . ?
C84A C83A C82A 120.3(3) . . ?
C83A C84A C96A 120.1(3) . . ?
C83A C84A C60A 119.3(3) . . ?
C96A C84A C60A 120.5(3) . . ?
C86A C85A C90A 120.6(3) . . ?
C86A C85A O6A 117.0(3) . . ?
C90A C85A O6A 122.3(3) . . ?
C85A C86A C87A 119.2(3) . . ?
C86A C87A C88A 121.7(3) . . ?
C87A C88A C89A 116.9(3) . . ?
C87A C88A C91A 122.9(3) . . ?
C89A C88A C91A 120.2(3) . . ?
C90A C89A C88A 122.3(3) . . ?
C89A C90A C85A 119.2(3) . . ?
C93A C91A C94A 108.6(3) . . ?
C93A C91A C88A 111.7(3) . . ?
C94A C91A C88A 109.3(3) . . ?
C93A C91A C92A 109.8(3) . . ?
C94A C91A C92A 109.1(3) . . ?
C88A C91A C92A 108.3(3) . . ?
C82A C95A C81A 117.7(3) 1_565 . ?
C82A C95A C68A 125.5(3) 1_565 . ?
C81A C95A C68A 116.8(3) . . ?
C84A C96A C84A 120.7(5) 2_655 . ?
C84A C96A C81A 119.6(2) 2_655 1_545 ?
C84A C96A C81A 119.6(2) . 1_545 ?
C6B C1B C2B 121.6(6) . . ?
C6B C1B C5B 119.4(6) . . ?
C2B C1B C5B 107.3(5) . . ?
C9B C2B C3B 118.8(6) . . ?
C9B C2B C1B 117.9(6) . . ?
C3B C2B C1B 111.0(5) . . ?
C12B C3B C2B 120.7(6) . . ?
C12B C3B C4B 118.7(6) . . ?
C2B C3B C4B 108.1(5) . . ?
C15B C4B C3B 120.4(6) . . ?
C15B C4B C5B 121.1(6) . . ?
C3B C4B C5B 106.1(5) . . ?
C18B C5B C1B 120.2(6) . . ?
C18B C5B C4B 119.7(7) . . ?
C1B C5B C4B 107.6(5) . . ?
C1B C6B C20B 119.6(6) . . ?
C1B C6B C7B 118.9(6) . . ?
C20B C6B C7B 109.4(6) . . ?
C8B C7B C6B 120.5(6) . . ?
C8B C7B C28B 119.9(6) . . ?
C6B C7B C28B 107.2(6) . . ?
C7B C8B C9B 121.7(7) . . ?
C7B C8B C21B 119.6(7) . . ?
C9B C8B C21B 106.7(6) . . ?
C2B C9B C10B 119.6(6) . . ?
C2B C9B C8B 119.3(6) . . ?
C10B C9B C8B 109.7(6) . . ?
C11B C10B C9B 121.1(6) . . ?
C11B C10B C22B 118.9(6) . . ?
C9B C10B C22B 107.6(6) . . ?
C10B C11B C12B 120.6(6) . . ?
C10B C11B C23B 119.9(6) . . ?
C12B C11B C23B 107.6(5) . . ?
C3B C12B C13B 120.2(6) . . ?
C3B C12B C11B 119.3(6) . . ?
C13B C12B C11B 108.6(5) . . ?
C14B C13B C12B 119.7(5) . . ?
C14B C13B C24B 120.1(5) . . ?
C12B C13B C24B 108.7(5) . . ?
C13B C14B C15B 121.2(6) . . ?
C13B C14B C25B 119.2(5) . . ?
C15B C14B C25B 106.6(6) . . ?
C4B C15B C14B 119.7(6) . . ?
C4B C15B C16B 118.5(6) . . ?
C14B C15B C16B 110.7(6) . . ?
C17B C16B C26B 119.9(6) . . ?
C17B C16B C15B 120.5(6) . . ?
C26B C16B C15B 106.5(6) . . ?
C16B C17B C29B 119.5(6) . 2_655 ?
C16B C17B C18B 121.8(6) . . ?
C29B C17B C18B 107.5(6) 2_655 . ?
C5B C18B C19B 119.4(7) . . ?
C5B C18B C17B 118.3(6) . . ?
C19B C18B C17B 110.5(6) . . ?
C20B C19B C18B 121.9(6) . . ?
C20B C19B C30B 119.5(5) . . ?
C18B C19B C30B 106.1(6) . . ?
C19B C20B C6B 119.4(6) . . ?
C19B C20B C27B 120.2(5) . . ?
C6B C20B C27B 108.2(6) . . ?
C29B C21B C22B 121.1(6) . . ?
C29B C21B C8B 118.1(7) . . ?
C22B C21B C8B 108.1(6) . . ?
C26B C22B C21B 120.6(6) 2_655 . ?
C26B C22B C10B 119.7(6) 2_655 . ?
C21B C22B C10B 107.8(6) . . ?
C25B C23B C24B 121.7(6) 2_655 . ?
C25B C23B C11B 120.1(6) 2_655 . ?
C24B C23B C11B 105.8(5) . . ?
C24B C24B C23B 121.2(6) 2_655 . ?
C24B C24B C13B 117.8(7) 2_655 . ?
C23B C24B C13B 109.4(5) . . ?
C23B C25B C14B 119.9(6) 2_655 . ?
C23B C25B C26B 120.5(6) 2_655 . ?
C14B C25B C26B 108.3(6) . . ?
C22B C26B C16B 119.8(6) 2_655 . ?
C22B C26B C25B 120.8(6) 2_655 . ?
C16B C26B C25B 107.7(6) . . ?
C27B C27B C28B 121.6(7) 2_655 . ?
C27B C27B C20B 117.0(7) 2_655 . ?
C28B C27B C20B 109.6(5) . . ?
C30B C28B C27B 122.6(7) 2_655 . ?
C30B C28B C7B 119.9(6) 2_655 . ?
C27B C28B C7B 105.7(6) . . ?
C21B C29B C17B 119.1(6) . 2_655 ?
C21B C29B C30B 122.3(7) . 2_655 ?
C17B C29B C30B 106.6(6) 2_655 2_655 ?
C28B C30B C19B 119.0(7) 2_655 . ?
C28B C30B C29B 120.2(7) 2_655 2_655 ?
C19B C30B C29B 109.4(6) . 2_655 ?
C2S C1S C6S 116.8(4) . . ?
C2S C1S C8S 121.8(4) . . ?
C6S C1S C8S 121.4(4) . . ?
C1S C2S C3S 121.4(4) . . ?
C4S C3S C2S 121.4(4) . . ?
C3S C4S C5S 117.3(4) . . ?
C3S C4S C7S 122.4(4) . . ?
C5S C4S C7S 120.3(4) . . ?
C6S C5S C4S 120.8(4) . . ?
C5S C6S C1S 122.3(4) . . ?
C2T C1T C6T 117.7(4) . . ?
C2T C1T C7T 121.3(4) . . ?
C6T C1T C7T 120.9(4) . . ?
C1T C2T C3T 121.1(4) . . ?
C2T C3T C4T 121.8(4) . . ?
C5T C4T C3T 116.8(4) . . ?
C5T C4T C8T 121.4(4) . . ?
C3T C4T C8T 121.8(4) . . ?
C6T C5T C4T 121.5(4) . . ?
C5T C6T C1T 120.9(4) . . ?
C2U C1U C6U 117.8(5) . . ?
C2U C1U C7U 121.6(4) . . ?
C6U C1U C7U 120.5(5) . . ?
C1U C2U C3U 121.3(4) . . ?
C4U C3U C2U 120.8(5) . . ?
C3U C4U C5U 117.8(5) . . ?
C3U C4U C8U 121.5(5) . . ?
C5U C4U C8U 120.8(4) . . ?
C6U C5U C4U 121.0(4) . . ?
C5U C6U C1U 121.2(4) . . ?
C6V C1V C2V 117.3(4) . . ?
C6V C1V C8V 121.3(4) . . ?
C2V C1V C8V 121.4(4) . . ?
C1V C2V C3V 121.8(4) . . ?
C2V C3V C4V 121.0(4) . . ?
C5V C4V C3V 117.3(4) . . ?
C5V C4V C7V 120.9(4) . . ?
C3V C4V C7V 121.8(4) . . ?
C4V C5V C6V 121.2(4) . . ?
C1V C6V C5V 121.4(4) . . ?
C6W C1W C2W 117.7(4) . . ?
C6W C1W C7W 121.5(5) . . ?
C2W C1W C7W 120.8(4) . . ?
C1W C2W C3W 120.9(4) . . ?
C2W C3W C4W 121.7(5) . . ?
C5W C4W C3W 116.3(4) . . ?
C5W C4W C8W 122.0(4) . . ?
C3W C4W C8W 121.7(4) . . ?
C6W C5W C4W 122.5(4) . . ?
C5W C6W C1W 121.0(4) . . ?
C2X C1X C6X 118.1(9) . . ?
C2X C1X C7X 122.5(9) . . ?
C6X C1X C7X 119.4(9) . . ?
C1X C2X C3X 120.2(9) . . ?
C2X C3X C4X 121.5(10) . . ?
C5X C4X C3X 116.0(7) . . ?
C5X C4X C8X 122.4(8) . . ?
C3X C4X C8X 121.6(8) . . ?
C6X C5X C4X 123.2(8) . . ?
C5X C6X C1X 120.9(9) . . ?
C2X' C1X' C6X' 118.1(10) . . ?
C2X' C1X' C7X' 122.2(10) . . ?
C6X' C1X' C7X' 119.7(11) . . ?
C1X' C2X' C3X' 120.3(11) . . ?
C2X' C3X' C4X' 121.4(12) . . ?
C5X' C4X' C3X' 115.9(9) . . ?
C5X' C4X' C8X' 122.7(10) . . ?
C3X' C4X' C8X' 121.5(9) . . ?
C6X' C5X' C4X' 123.3(10) . . ?
C5X' C6X' C1X' 120.9(10) . . ?
C2Y C1Y C6Y 117.3(6) . . ?
C2Y C1Y C7Y 125.0(9) . . ?
C6Y C1Y C7Y 117.7(8) . . ?
C1Y C2Y C3Y 124.4(6) . . ?
C2Y C3Y C4Y 121.9(6) . . ?
C3Y C4Y C5Y 118.0(5) . . ?
C3Y C4Y C8Y 121.4(6) . . ?
C5Y C4Y C8Y 120.6(6) . . ?
C4Y C5Y C6Y 120.5(6) . . ?
C5Y C6Y C1Y 117.9(5) . . ?
C6Z C1Z C2Z 116.1(9) . . ?
C6Z C1Z C7Z 120.5(8) . . ?
C2Z C1Z C7Z 123.4(8) . . ?
C1Z C2Z C3Z 123.4(7) . . ?
C4Z C3Z C2Z 121.1(7) . . ?
C3Z C4Z C5Z 115.1(9) . . ?
C3Z C4Z C8Z 121.7(9) . . ?
C5Z C4Z C8Z 123.2(9) . . ?
C6Z C5Z C4Z 118.2(8) . . ?
C1Z C6Z C5Z 125.9(10) . . ?
C1A N1A C4A 106.8(3) . . ?
C1A N1A Zn2 124.4(2) . . ?
C4A N1A Zn2 128.2(2) . . ?
C15A N2A C12A 106.7(3) . . ?
C15A N2A Zn2 123.9(2) . . ?
C12A N2A Zn2 127.8(2) . . ?
C38A N3A C41A 106.7(3) . . ?
C38A N3A Zn1 125.6(2) . . ?
C41A N3A Zn1 127.2(2) . . ?
C46A N4A C43A 106.8(3) . . ?
C46A N4A Zn1 125.3(2) . . ?
C43A N4A Zn1 127.3(2) . . ?
C57A N5A C57A 118.3(4) 2_655 . ?
C57A N5A Zn2 120.9(2) 2_655 . ?
C57A N5A Zn2 120.9(2) . . ?
C60A N6A C60A 125.3(4) . 2_655 ?
C60A N6A C59A 117.33(19) . . ?
C60A N6A C59A 117.33(19) 2_655 . ?
C61A N7A C61A 117.2(4) . 2_655 ?
C61A N7A Zn1 121.4(2) . . ?
C61A N7A Zn1 121.4(2) 2_655 . ?
C64A N8A C64A 124.9(4) 2_655 . ?
C64A N8A C63A 117.6(2) 2_655 . ?
C64A N8A C63A 117.6(2) . . ?
C8A O1A C26A 117.0(3) . . ?
C32A O2A C31A 118.1(3) . . ?
C67A O5A C71A 118.9(3) . . ?
C82A O6A C85A 116.9(3) . . ?
N4A Zn1 N4A 162.35(15) . 2_655 ?
N4A Zn1 N3A 88.50(11) . 2_655 ?
N4A Zn1 N3A 89.00(11) 2_655 2_655 ?
N4A Zn1 N3A 89.00(11) . . ?
N4A Zn1 N3A 88.51(11) 2_655 . ?
N3A Zn1 N3A 163.69(15) 2_655 . ?
N4A Zn1 N7A 98.82(7) . . ?
N4A Zn1 N7A 98.83(7) 2_655 . ?
N3A Zn1 N7A 98.15(7) 2_655 . ?
N3A Zn1 N7A 98.15(7) . . ?
N2A Zn2 N2A 165.51(15) 2_655 . ?
N2A Zn2 N1A 88.33(11) 2_655 2_655 ?
N2A Zn2 N1A 89.88(11) . 2_655 ?
N2A Zn2 N1A 89.88(11) 2_655 . ?
N2A Zn2 N1A 88.33(11) . . ?
N1A Zn2 N1A 165.76(15) 2_655 . ?
N2A Zn2 N5A 97.25(7) 2_655 . ?
N2A Zn2 N5A 97.24(7) . . ?
N1A Zn2 N5A 97.12(8) 2_655 . ?
N1A Zn2 N5A 97.12(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A C3A -0.9(4) . . . . ?
C16A C1A C2A C3A 177.6(3) 2_655 . . . ?
C1A C2A C3A C4A 2.7(4) . . . . ?
C2A C3A C4A N1A -3.7(4) . . . . ?
C2A C3A C4A C5A 173.9(3) . . . . ?
N1A C4A C5A C12A 2.5(5) . . . . ?
C3A C4A C5A C12A -174.7(3) . . . . ?
N1A C4A C5A C6A -178.8(3) . . . . ?
C3A C4A C5A C6A 4.0(5) . . . . ?
C4A C5A C6A C11A -57.8(5) . . . . ?
C12A C5A C6A C11A 121.0(4) . . . . ?
C4A C5A C6A C7A 119.9(4) . . . . ?
C12A C5A C6A C7A -61.3(4) . . . . ?
C11A C6A C7A C8A 0.1(5) . . . . ?
C5A C6A C7A C8A -177.7(3) . . . . ?
C6A C7A C8A O1A -178.4(3) . . . . ?
C6A C7A C8A C9A 2.0(5) . . . . ?
O1A C8A C9A C10A 178.0(3) . . . . ?
C7A C8A C9A C10A -2.3(5) . . . . ?
C8A C9A C10A C11A 0.6(6) . . . . ?
C9A C10A C11A C6A 1.4(6) . . . . ?
C7A C6A C11A C10A -1.8(5) . . . . ?
C5A C6A C11A C10A 175.9(3) . . . . ?
C4A C5A C12A N2A -6.1(5) . . . . ?
C6A C5A C12A N2A 175.1(3) . . . . ?
C4A C5A C12A C13A 169.5(3) . . . . ?
C6A C5A C12A C13A -9.2(5) . . . . ?
N2A C12A C13A C14A 1.7(4) . . . . ?
C5A C12A C13A C14A -174.5(3) . . . . ?
C12A C13A C14A C15A -2.0(4) . . . . ?
C13A C14A C15A N2A 1.7(4) . . . . ?
C13A C14A C15A C16A -177.2(3) . . . . ?
N2A C15A C16A C1A -5.4(5) . . . 2_655 ?
C14A C15A C16A C1A 173.4(3) . . . 2_655 ?
N2A C15A C16A C17A 171.5(3) . . . . ?
C14A C15A C16A C17A -9.7(5) . . . . ?
C1A C16A C17A C22A -87.4(4) 2_655 . . . ?
C15A C16A C17A C22A 95.4(4) . . . . ?
C1A C16A C17A C18A 91.4(4) 2_655 . . . ?
C15A C16A C17A C18A -85.8(4) . . . . ?
C22A C17A C18A C19A -0.9(5) . . . . ?
C16A C17A C18A C19A -179.7(3) . . . . ?
C22A C17A C18A C23A 178.2(4) . . . . ?
C16A C17A C18A C23A -0.6(5) . . . . ?
C17A C18A C19A C20A -0.6(6) . . . . ?
C23A C18A C19A C20A -179.8(4) . . . . ?
C18A C19A C20A C21A 1.3(6) . . . . ?
C18A C19A C20A C24A -179.6(4) . . . . ?
C19A C20A C21A C22A -0.4(6) . . . . ?
C24A C20A C21A C22A -179.5(4) . . . . ?
C18A C17A C22A C21A 1.8(6) . . . . ?
C16A C17A C22A C21A -179.4(3) . . . . ?
C18A C17A C22A C25A -176.8(4) . . . . ?
C16A C17A C22A C25A 2.0(6) . . . . ?
C20A C21A C22A C17A -1.1(6) . . . . ?
C20A C21A C22A C25A 177.5(4) . . . . ?
O1A C26A C27A C28A 68.7(4) . . . . ?
C26A C27A C28A C29A 65.2(4) . . . . ?
C27A C28A C29A C30A 172.2(3) . . . . ?
C28A C29A C30A C31A -177.4(3) . . . . ?
C29A C30A C31A O2A -179.5(3) . . . . ?
O2A C32A C33A C34A 179.5(3) . . . . ?
C37A C32A C33A C34A -0.4(5) . . . . ?
C32A C33A C34A C35A 0.9(5) . . . . ?
C33A C34A C35A C36A -0.5(5) . . . . ?
C34A C35A C36A C37A -0.4(5) . . . . ?
C34A C35A C36A C42A 179.3(3) . . . . ?
O2A C32A C37A C36A 179.7(3) . . . . ?
C33A C32A C37A C36A -0.4(5) . . . . ?
C35A C36A C37A C32A 0.8(5) . . . . ?
C42A C36A C37A C32A -178.8(3) . . . . ?
N3A C38A C39A C40A 1.0(4) . . . . ?
C47A C38A C39A C40A -176.4(3) 2_655 . . . ?
C38A C39A C40A C41A -2.5(4) . . . . ?
C39A C40A C41A N3A 3.2(4) . . . . ?
C39A C40A C41A C42A -176.9(3) . . . . ?
N3A C41A C42A C43A -0.8(5) . . . . ?
C40A C41A C42A C43A 179.3(3) . . . . ?
N3A C41A C42A C36A -177.8(3) . . . . ?
C40A C41A C42A C36A 2.3(5) . . . . ?
C35A C36A C42A C41A 64.8(4) . . . . ?
C37A C36A C42A C41A -115.5(3) . . . . ?
C35A C36A C42A C43A -112.4(3) . . . . ?
C37A C36A C42A C43A 67.2(4) . . . . ?
C41A C42A C43A N4A 0.5(5) . . . . ?
C36A C42A C43A N4A 177.4(3) . . . . ?
C41A C42A C43A C44A -175.4(3) . . . . ?
C36A C42A C43A C44A 1.5(5) . . . . ?
N4A C43A C44A C45A -1.3(4) . . . . ?
C42A C43A C44A C45A 175.1(3) . . . . ?
C43A C44A C45A C46A 1.0(4) . . . . ?
C44A C45A C46A N4A -0.3(4) . . . . ?
C44A C45A C46A C47A 177.0(3) . . . . ?
N4A C46A C47A C38A 9.0(5) . . . 2_655 ?
C45A C46A C47A C38A -167.9(3) . . . 2_655 ?
N4A C46A C47A C48A -170.3(3) . . . . ?
C45A C46A C47A C48A 12.8(5) . . . . ?
C38A C47A C48A C53A -92.0(4) 2_655 . . . ?
C46A C47A C48A C53A 87.4(4) . . . . ?
C38A C47A C48A C49A 90.2(4) 2_655 . . . ?
C46A C47A C48A C49A -90.5(4) . . . . ?
C53A C48A C49A C50A -0.7(5) . . . . ?
C47A C48A C49A C50A 177.2(3) . . . . ?
C53A C48A C49A C54A -179.9(3) . . . . ?
C47A C48A C49A C54A -2.0(5) . . . . ?
C48A C49A C50A C51A 0.6(6) . . . . ?
C54A C49A C50A C51A 179.8(4) . . . . ?
C49A C50A C51A C52A -0.4(6) . . . . ?
C49A C50A C51A C55A 179.4(4) . . . . ?
C50A C51A C52A C53A 0.3(6) . . . . ?
C55A C51A C52A C53A -179.5(4) . . . . ?
C51A C52A C53A C48A -0.3(6) . . . . ?
C51A C52A C53A C56A -179.4(4) . . . . ?
C49A C48A C53A C52A 0.5(5) . . . . ?
C47A C48A C53A C52A -177.4(3) . . . . ?
C49A C48A C53A C56A 179.6(3) . . . . ?
C47A C48A C53A C56A 1.7(5) . . . . ?
N5A C57A C58A C59A 0.8(5) . . . . ?
C57A C58A C59A C58A -0.4(2) . . . 2_655 ?
C57A C58A C59A N6A 179.6(2) . . . . ?
N7A C61A C62A C63A -1.6(5) . . . . ?
C61A C62A C63A C62A 0.7(2) . . . 2_655 ?
C61A C62A C63A N8A -179.3(2) . . . . ?
O4A C64A C65A C66A -1.6(6) . . . . ?
N8A C64A C65A C66A 179.0(3) . . . . ?
O4A C64A C65A C70A -178.3(3) . . . . ?
N8A C64A C65A C70A 2.3(5) . . . . ?
C70A C65A C66A C67A -6.5(5) . . . . ?
C64A C65A C66A C67A 176.7(3) . . . . ?
C65A C66A C67A O5A 173.8(3) . . . . ?
C65A C66A C67A C68A 0.1(5) . . . . ?
O5A C67A C68A C69A -163.6(3) . . . . ?
C66A C67A C68A C69A 10.1(5) . . . . ?
O5A C67A C68A C95A 15.2(5) . . . . ?
C66A C67A C68A C95A -171.1(3) . . . . ?
C67A C68A C69A C70A -14.3(3) . . . . ?
C95A C68A C69A C70A 166.9(2) . . . . ?
C67A C68A C69A C68A 165.8(3) . . . 2_655 ?
C95A C68A C69A C68A -13.1(2) . . . 2_655 ?
C68A C69A C70A C65A -171.7(2) 2_655 . . . ?
C68A C69A C70A C65A 8.3(2) . . . . ?
C68A C69A C70A C65A 8.3(2) 2_655 . . 2_655 ?
C68A C69A C70A C65A -171.7(2) . . . 2_655 ?
C66A C65A C70A C69A 2.1(4) . . . . ?
C64A C65A C70A C69A 178.8(2) . . . . ?
C66A C65A C70A C65A -177.9(4) . . . 2_655 ?
C64A C65A C70A C65A -1.2(2) . . . 2_655 ?
C76A C71A C72A C73A 1.3(5) . . . . ?
O5A C71A C72A C73A 176.5(3) . . . . ?
C71A C72A C73A C74A -0.2(5) . . . . ?
C72A C73A C74A C75A -1.4(5) . . . . ?
C72A C73A C74A C77A -177.9(3) . . . . ?
C73A C74A C75A C76A 1.9(5) . . . . ?
C77A C74A C75A C76A 178.5(3) . . . . ?
C72A C71A C76A C75A -0.8(5) . . . . ?
O5A C71A C76A C75A -176.3(3) . . . . ?
C74A C75A C76A C71A -0.9(5) . . . . ?
C73A C74A C77A C79A -12.0(5) . . . . ?
C75A C74A C77A C79A 171.5(3) . . . . ?
C73A C74A C77A C78A -133.9(4) . . . . ?
C75A C74A C77A C78A 49.6(5) . . . . ?
C73A C74A C77A C80A 107.1(4) . . . . ?
C75A C74A C77A C80A -69.4(4) . . . . ?
O6A C82A C83A C84A 179.4(3) . . . . ?
C95A C82A C83A C84A 4.4(6) 1_545 . . . ?
C82A C83A C84A C96A -7.6(5) . . . . ?
C82A C83A C84A C60A 174.9(3) . . . . ?
O3A C60A C84A C83A 3.0(6) . . . . ?
N6A C60A C84A C83A -176.6(3) . . . . ?
O3A C60A C84A C96A -174.5(3) . . . . ?
N6A C60A C84A C96A 5.9(5) . . . . ?
C90A C85A C86A C87A -2.8(5) . . . . ?
O6A C85A C86A C87A -178.9(3) . . . . ?
C85A C86A C87A C88A -0.5(5) . . . . ?
C86A C87A C88A C89A 2.7(5) . . . . ?
C86A C87A C88A C91A -177.4(3) . . . . ?
C87A C88A C89A C90A -1.6(5) . . . . ?
C91A C88A C89A C90A 178.5(3) . . . . ?
C88A C89A C90A C85A -1.6(6) . . . . ?
C86A C85A C90A C89A 3.8(5) . . . . ?
O6A C85A C90A C89A 179.7(3) . . . . ?
C87A C88A C91A C93A 3.5(5) . . . . ?
C89A C88A C91A C93A -176.6(3) . . . . ?
C87A C88A C91A C94A 123.7(4) . . . . ?
C89A C88A C91A C94A -56.4(5) . . . . ?
C87A C88A C91A C92A -117.5(4) . . . . ?
C89A C88A C91A C92A 62.4(4) . . . . ?
C95A C81A C95A C82A 165.4(4) 2_655 . . 1_565 ?
C96A C81A C95A C82A -14.6(4) 1_565 . . 1_565 ?
C95A C81A C95A C68A -13.1(2) 2_655 . . . ?
C96A C81A C95A C68A 166.9(2) 1_565 . . . ?
C67A C68A C95A C82A 28.8(6) . . . 1_565 ?
C69A C68A C95A C82A -152.4(3) . . . 1_565 ?
C67A C68A C95A C81A -152.8(3) . . . . ?
C69A C68A C95A C81A 26.0(4) . . . . ?
C83A C84A C96A C84A 179.5(4) . . . 2_655 ?
C60A C84A C96A C84A -3.0(2) . . . 2_655 ?
C83A C84A C96A C81A -0.5(4) . . . 1_545 ?
C60A C84A C96A C81A 177.0(2) . . . 1_545 ?
C6B C1B C2B C9B 0.2(7) . . . . ?
C5B C1B C2B C9B 142.9(5) . . . . ?
C6B C1B C2B C3B -141.7(5) . . . . ?
C5B C1B C2B C3B 1.0(5) . . . . ?
C9B C2B C3B C12B -0.7(7) . . . . ?
C1B C2B C3B C12B 140.9(5) . . . . ?
C9B C2B C3B C4B -142.1(5) . . . . ?
C1B C2B C3B C4B -0.5(5) . . . . ?
C12B C3B C4B C15B -0.2(7) . . . . ?
C2B C3B C4B C15B 142.1(5) . . . . ?
C12B C3B C4B C5B -142.5(5) . . . . ?
C2B C3B C4B C5B -0.2(5) . . . . ?
C6B C1B C5B C18B 0.7(7) . . . . ?
C2B C1B C5B C18B -143.0(5) . . . . ?
C6B C1B C5B C4B 142.6(5) . . . . ?
C2B C1B C5B C4B -1.1(5) . . . . ?
C15B C4B C5B C18B 1.0(8) . . . . ?
C3B C4B C5B C18B 142.9(5) . . . . ?
C15B C4B C5B C1B -141.2(5) . . . . ?
C3B C4B C5B C1B 0.8(5) . . . . ?
C2B C1B C6B C20B 138.1(5) . . . . ?
C5B C1B C6B C20B -0.2(7) . . . . ?
C2B C1B C6B C7B -0.4(7) . . . . ?
C5B C1B C6B C7B -138.8(5) . . . . ?
C1B C6B C7B C8B -0.1(8) . . . . ?
C20B C6B C7B C8B -142.5(5) . . . . ?
C1B C6B C7B C28B 141.8(5) . . . . ?
C20B C6B C7B C28B -0.6(5) . . . . ?
C6B C7B C8B C9B 0.8(8) . . . . ?
C28B C7B C8B C9B -136.4(6) . . . . ?
C6B C7B C8B C21B 138.6(6) . . . . ?
C28B C7B C8B C21B 1.4(8) . . . . ?
C3B C2B C9B C10B -0.4(7) . . . . ?
C1B C2B C9B C10B -139.4(5) . . . . ?
C3B C2B C9B C8B 139.4(5) . . . . ?
C1B C2B C9B C8B 0.4(7) . . . . ?
C7B C8B C9B C2B -1.0(8) . . . . ?
C21B C8B C9B C2B -143.4(5) . . . . ?
C7B C8B C9B C10B 142.4(6) . . . . ?
C21B C8B C9B C10B 0.0(6) . . . . ?
C2B C9B C10B C11B 1.2(8) . . . . ?
C8B C9B C10B C11B -142.0(6) . . . . ?
C2B C9B C10B C22B 142.8(5) . . . . ?
C8B C9B C10B C22B -0.5(6) . . . . ?
C9B C10B C11B C12B -0.9(8) . . . . ?
C22B C10B C11B C12B -138.3(5) . . . . ?
C9B C10B C11B C23B 137.2(6) . . . . ?
C22B C10B C11B C23B -0.2(7) . . . . ?
C2B C3B C12B C13B -137.6(5) . . . . ?
C4B C3B C12B C13B -0.1(7) . . . . ?
C2B C3B C12B C11B 1.0(7) . . . . ?
C4B C3B C12B C11B 138.4(5) . . . . ?
C10B C11B C12B C3B -0.2(7) . . . . ?
C23B C11B C12B C3B -142.8(5) . . . . ?
C10B C11B C12B C13B 142.7(5) . . . . ?
C23B C11B C12B C13B 0.1(5) . . . . ?
C3B C12B C13B C14B -0.9(7) . . . . ?
C11B C12B C13B C14B -143.4(5) . . . . ?
C3B C12B C13B C24B 142.5(5) . . . . ?
C11B C12B C13B C24B 0.0(5) . . . . ?
C12B C13B C14B C15B 2.3(7) . . . . ?
C24B C13B C14B C15B -137.0(5) . . . . ?
C12B C13B C14B C25B 138.5(5) . . . . ?
C24B C13B C14B C25B -0.7(7) . . . . ?
C3B C4B C15B C14B 1.5(8) . . . . ?
C5B C4B C15B C14B 138.1(6) . . . . ?
C3B C4B C15B C16B -139.3(5) . . . . ?
C5B C4B C15B C16B -2.6(8) . . . . ?
C13B C14B C15B C4B -2.5(8) . . . . ?
C25B C14B C15B C4B -143.5(5) . . . . ?
C13B C14B C15B C16B 140.9(5) . . . . ?
C25B C14B C15B C16B 0.0(6) . . . . ?
C4B C15B C16B C17B 2.7(8) . . . . ?
C14B C15B C16B C17B -141.2(5) . . . . ?
C4B C15B C16B C26B 143.9(5) . . . . ?
C14B C15B C16B C26B -0.1(6) . . . . ?
C26B C16B C17B C29B 1.8(8) . . . 2_655 ?
C15B C16B C17B C29B 137.9(6) . . . 2_655 ?
C26B C16B C17B C18B -137.3(6) . . . . ?
C15B C16B C17B C18B -1.2(8) . . . . ?
C1B C5B C18B C19B -1.4(7) . . . . ?
C4B C5B C18B C19B -138.8(5) . . . . ?
C1B C5B C18B C17B 138.0(5) . . . . ?
C4B C5B C18B C17B 0.6(8) . . . . ?
C16B C17B C18B C5B -0.5(8) . . . . ?
C29B C17B C18B C5B -143.8(5) 2_655 . . . ?
C16B C17B C18B C19B 142.3(5) . . . . ?
C29B C17B C18B C19B -1.0(6) 2_655 . . . ?
C5B C18B C19B C20B 1.7(8) . . . . ?
C17B C18B C19B C20B -140.6(5) . . . . ?
C5B C18B C19B C30B 143.4(5) . . . . ?
C17B C18B C19B C30B 1.1(6) . . . . ?
C18B C19B C20B C6B -1.3(7) . . . . ?
C30B C19B C20B C6B -138.1(5) . . . . ?
C18B C19B C20B C27B 136.6(5) . . . . ?
C30B C19B C20B C27B -0.2(7) . . . . ?
C1B C6B C20B C19B 0.6(7) . . . . ?
C7B C6B C20B C19B 142.6(5) . . . . ?
C1B C6B C20B C27B -141.9(5) . . . . ?
C7B C6B C20B C27B 0.2(5) . . . . ?
C7B C8B C21B C29B -0.6(8) . . . . ?
C9B C8B C21B C29B 142.7(6) . . . . ?
C7B C8B C21B C22B -142.9(6) . . . . ?
C9B C8B C21B C22B 0.5(6) . . . . ?
C29B C21B C22B C26B 1.0(9) . . . 2_655 ?
C8B C21B C22B C26B 141.9(6) . . . 2_655 ?
C29B C21B C22B C10B -141.7(6) . . . . ?
C8B C21B C22B C10B -0.8(6) . . . . ?
C11B C10B C22B C26B 0.3(8) . . . 2_655 ?
C9B C10B C22B C26B -142.2(6) . . . 2_655 ?
C11B C10B C22B C21B 143.3(5) . . . . ?
C9B C10B C22B C21B 0.8(6) . . . . ?
C10B C11B C23B C25B -0.4(8) . . . 2_655 ?
C12B C11B C23B C25B 142.5(5) . . . 2_655 ?
C10B C11B C23B C24B -143.0(5) . . . . ?
C12B C11B C23B C24B -0.1(5) . . . . ?
C25B C23B C24B C24B 0.5(7) 2_655 . . 2_655 ?
C11B C23B C24B C24B 142.4(4) . . . 2_655 ?
C25B C23B C24B C13B -141.8(5) 2_655 . . . ?
C11B C23B C24B C13B 0.1(5) . . . . ?
C14B C13B C24B C24B -0.6(6) . . . 2_655 ?
C12B C13B C24B C24B -143.8(4) . . . 2_655 ?
C14B C13B C24B C23B 143.1(5) . . . . ?
C12B C13B C24B C23B -0.1(5) . . . . ?
C13B C14B C25B C23B 2.0(7) . . . 2_655 ?
C15B C14B C25B C23B 143.9(5) . . . 2_655 ?
C13B C14B C25B C26B -141.8(5) . . . . ?
C15B C14B C25B C26B 0.1(6) . . . . ?
C17B C16B C26B C22B -1.8(8) . . . 2_655 ?
C15B C16B C26B C22B -143.3(5) . . . 2_655 ?
C17B C16B C26B C25B 141.6(5) . . . . ?
C15B C16B C26B C25B 0.1(6) . . . . ?
C23B C25B C26B C22B -0.8(8) 2_655 . . 2_655 ?
C14B C25B C26B C22B 142.8(6) . . . 2_655 ?
C23B C25B C26B C16B -143.7(5) 2_655 . . . ?
C14B C25B C26B C16B -0.1(6) . . . . ?
C19B C20B C27B C27B 1.9(6) . . . 2_655 ?
C6B C20B C27B C27B 144.0(4) . . . 2_655 ?
C19B C20B C27B C28B -141.8(5) . . . . ?
C6B C20B C27B C28B 0.3(5) . . . . ?
C27B C27B C28B C30B 0.2(7) 2_655 . . 2_655 ?
C20B C27B C28B C30B 141.9(5) . . . 2_655 ?
C27B C27B C28B C7B -142.4(4) 2_655 . . . ?
C20B C27B C28B C7B -0.6(5) . . . . ?
C8B C7B C28B C30B -0.8(8) . . . 2_655 ?
C6B C7B C28B C30B -143.1(5) . . . 2_655 ?
C8B C7B C28B C27B 142.9(5) . . . . ?
C6B C7B C28B C27B 0.7(5) . . . . ?
C22B C21B C29B C17B -1.0(8) . . . 2_655 ?
C8B C21B C29B C17B -138.2(6) . . . 2_655 ?
C22B C21B C29B C30B 136.5(6) . . . 2_655 ?
C8B C21B C29B C30B -0.7(8) . . . 2_655 ?
C20B C19B C30B C28B -1.6(7) . . . 2_655 ?
C18B C19B C30B C28B -144.4(5) . . . 2_655 ?
C20B C19B C30B C29B 142.0(5) . . . 2_655 ?
C18B C19B C30B C29B -0.8(6) . . . 2_655 ?
C6S C1S C2S C3S -0.2(7) . . . . ?
C8S C1S C2S C3S -178.6(4) . . . . ?
C1S C2S C3S C4S -0.3(7) . . . . ?
C2S C3S C4S C5S 0.7(7) . . . . ?
C2S C3S C4S C7S 178.7(4) . . . . ?
C3S C4S C5S C6S -0.4(6) . . . . ?
C7S C4S C5S C6S -178.5(4) . . . . ?
C4S C5S C6S C1S -0.1(7) . . . . ?
C2S C1S C6S C5S 0.5(7) . . . . ?
C8S C1S C6S C5S 178.8(4) . . . . ?
C6T C1T C2T C3T 0.1(6) . . . . ?
C7T C1T C2T C3T -179.1(4) . . . . ?
C1T C2T C3T C4T 1.7(7) . . . . ?
C2T C3T C4T C5T -2.1(6) . . . . ?
C2T C3T C4T C8T 178.2(4) . . . . ?
C3T C4T C5T C6T 0.7(6) . . . . ?
C8T C4T C5T C6T -179.5(4) . . . . ?
C4T C5T C6T C1T 1.1(6) . . . . ?
C2T C1T C6T C5T -1.5(6) . . . . ?
C7T C1T C6T C5T 177.7(4) . . . . ?
C6U C1U C2U C3U 1.7(7) . . . . ?
C7U C1U C2U C3U -176.8(5) . . . . ?
C1U C2U C3U C4U -1.3(8) . . . . ?
C2U C3U C4U C5U -0.1(7) . . . . ?
C2U C3U C4U C8U -179.6(5) . . . . ?
C3U C4U C5U C6U 0.9(7) . . . . ?
C8U C4U C5U C6U -179.5(4) . . . . ?
C4U C5U C6U C1U -0.4(7) . . . . ?
C2U C1U C6U C5U -0.9(7) . . . . ?
C7U C1U C6U C5U 177.7(5) . . . . ?
C6V C1V C2V C3V 0.5(7) . . . . ?
C8V C1V C2V C3V -179.4(4) . . . . ?
C1V C2V C3V C4V -0.8(7) . . . . ?
C2V C3V C4V C5V 0.5(7) . . . . ?
C2V C3V C4V C7V -178.2(5) . . . . ?
C3V C4V C5V C6V 0.1(7) . . . . ?
C7V C4V C5V C6V 178.7(4) . . . . ?
C2V C1V C6V C5V 0.1(7) . . . . ?
C8V C1V C6V C5V 180.0(4) . . . . ?
C4V C5V C6V C1V -0.4(7) . . . . ?
C6W C1W C2W C3W -0.6(6) . . . . ?
C7W C1W C2W C3W 177.8(4) . . . . ?
C1W C2W C3W C4W -0.4(7) . . . . ?
C2W C3W C4W C5W 1.5(6) . . . . ?
C2W C3W C4W C8W 180.0(4) . . . . ?
C3W C4W C5W C6W -1.7(6) . . . . ?
C8W C4W C5W C6W 179.8(4) . . . . ?
C4W C5W C6W C1W 0.8(7) . . . . ?
C2W C1W C6W C5W 0.5(6) . . . . ?
C7W C1W C6W C5W -178.0(4) . . . . ?
C6X C1X C2X C3X -1.1(16) . . . . ?
C7X C1X C2X C3X -180.0(11) . . . . ?
C1X C2X C3X C4X 0.6(19) . . . . ?
C2X C3X C4X C5X -0.8(17) . . . . ?
C2X C3X C4X C8X -179.0(11) . . . . ?
C3X C4X C5X C6X 1.7(12) . . . . ?
C8X C4X C5X C6X 179.8(8) . . . . ?
C4X C5X C6X C1X -2.2(13) . . . . ?
C2X C1X C6X C5X 1.9(15) . . . . ?
C7X C1X C6X C5X -179.2(8) . . . . ?
C6X' C1X' C2X' C3X' 1(5) . . . . ?
C7X' C1X' C2X' C3X' -176(3) . . . . ?
C1X' C2X' C3X' C4X' -4(6) . . . . ?
C2X' C3X' C4X' C5X' 4(6) . . . . ?
C2X' C3X' C4X' C8X' -176(3) . . . . ?
C3X' C4X' C5X' C6X' -2(7) . . . . ?
C8X' C4X' C5X' C6X' 179(4) . . . . ?
C4X' C5X' C6X' C1X' -1(7) . . . . ?
C2X' C1X' C6X' C5X' 2(6) . . . . ?
C7X' C1X' C6X' C5X' 179(4) . . . . ?
C6Y C1Y C2Y C3Y 1.2(8) . . . . ?
C7Y C1Y C2Y C3Y 179.4(6) . . . . ?
C1Y C2Y C3Y C4Y -0.8(9) . . . . ?
C2Y C3Y C4Y C5Y 0.1(8) . . . . ?
C2Y C3Y C4Y C8Y 179.3(5) . . . . ?
C3Y C4Y C5Y C6Y 0.0(8) . . . . ?
C8Y C4Y C5Y C6Y -179.1(5) . . . . ?
C4Y C5Y C6Y C1Y 0.4(8) . . . . ?
C2Y C1Y C6Y C5Y -1.0(8) . . . . ?
C7Y C1Y C6Y C5Y -179.3(5) . . . . ?
C6Z C1Z C2Z C3Z 3.6(9) . . . . ?
C7Z C1Z C2Z C3Z -176.3(6) . . . . ?
C1Z C2Z C3Z C4Z -2.3(9) . . . . ?
C2Z C3Z C4Z C5Z 1.0(9) . . . . ?
C2Z C3Z C4Z C8Z 179.6(6) . . . . ?
C3Z C4Z C5Z C6Z -1.3(10) . . . . ?
C8Z C4Z C5Z C6Z -179.8(7) . . . . ?
C2Z C1Z C6Z C5Z -4.0(12) . . . . ?
C7Z C1Z C6Z C5Z 175.9(8) . . . . ?
C4Z C5Z C6Z C1Z 3.0(13) . . . . ?
C16A C1A N1A C4A -179.9(3) 2_655 . . . ?
C2A C1A N1A C4A -1.4(4) . . . . ?
C16A C1A N1A Zn2 8.1(5) 2_655 . . . ?
C2A C1A N1A Zn2 -173.4(2) . . . . ?
C5A C4A N1A C1A -174.5(3) . . . . ?
C3A C4A N1A C1A 3.1(4) . . . . ?
C5A C4A N1A Zn2 -2.9(5) . . . . ?
C3A C4A N1A Zn2 174.7(2) . . . . ?
C16A C15A N2A C12A 178.3(3) . . . . ?
C14A C15A N2A C12A -0.7(4) . . . . ?
C16A C15A N2A Zn2 -15.2(5) . . . . ?
C14A C15A N2A Zn2 165.8(2) . . . . ?
C5A C12A N2A C15A 175.7(3) . . . . ?
C13A C12A N2A C15A -0.6(4) . . . . ?
C5A C12A N2A Zn2 9.9(5) . . . . ?
C13A C12A N2A Zn2 -166.4(2) . . . . ?
C47A C38A N3A C41A 178.3(3) 2_655 . . . ?
C39A C38A N3A C41A 1.0(3) . . . . ?
C47A C38A N3A Zn1 -9.1(4) 2_655 . . . ?
C39A C38A N3A Zn1 173.6(2) . . . . ?
C42A C41A N3A C38A 177.6(3) . . . . ?
C40A C41A N3A C38A -2.5(3) . . . . ?
C42A C41A N3A Zn1 5.2(5) . . . . ?
C40A C41A N3A Zn1 -174.9(2) . . . . ?
C47A C46A N4A C43A -177.8(3) . . . . ?
C45A C46A N4A C43A -0.5(3) . . . . ?
C47A C46A N4A Zn1 11.2(4) . . . . ?
C45A C46A N4A Zn1 -171.6(2) . . . . ?
C42A C43A N4A C46A -175.3(3) . . . . ?
C44A C43A N4A C46A 1.1(3) . . . . ?
C42A C43A N4A Zn1 -4.5(4) . . . . ?
C44A C43A N4A Zn1 172.0(2) . . . . ?
C58A C57A N5A C57A -0.4(3) . . . 2_655 ?
C58A C57A N5A Zn2 179.6(3) . . . . ?
O3A C60A N6A C60A 177.6(4) . . . 2_655 ?
C84A C60A N6A C60A -2.9(2) . . . 2_655 ?
O3A C60A N6A C59A -2.4(4) . . . . ?
C84A C60A N6A C59A 177.1(2) . . . . ?
C58A C59A N6A C60A 102.2(2) 2_655 . . . ?
C58A C59A N6A C60A -77.8(2) . . . . ?
C58A C59A N6A C60A -77.8(2) 2_655 . . 2_655 ?
C58A C59A N6A C60A 102.2(2) . . . 2_655 ?
C62A C61A N7A C61A 0.8(2) . . . 2_655 ?
C62A C61A N7A Zn1 -179.2(2) . . . . ?
O4A C64A N8A C64A 179.5(4) . . . 2_655 ?
C65A C64A N8A C64A -1.1(2) . . . 2_655 ?
O4A C64A N8A C63A -0.5(4) . . . . ?
C65A C64A N8A C63A 178.9(2) . . . . ?
C62A C63A N8A C64A -120.2(2) . . . 2_655 ?
C62A C63A N8A C64A 59.8(2) 2_655 . . 2_655 ?
C62A C63A N8A C64A 59.8(2) . . . . ?
C62A C63A N8A C64A -120.2(2) 2_655 . . . ?
C9A C8A O1A C26A -159.9(3) . . . . ?
C7A C8A O1A C26A 20.4(5) . . . . ?
C27A C26A O1A C8A 161.6(3) . . . . ?
C33A C32A O2A C31A -179.3(3) . . . . ?
C37A C32A O2A C31A 0.6(5) . . . . ?
C30A C31A O2A C32A 174.7(3) . . . . ?
C66A C67A O5A C71A 45.9(4) . . . . ?
C68A C67A O5A C71A -140.2(3) . . . . ?
C72A C71A O5A C67A 28.8(5) . . . . ?
C76A C71A O5A C67A -155.8(3) . . . . ?
C95A C82A O6A C85A -143.2(3) 1_545 . . . ?
C83A C82A O6A C85A 41.7(4) . . . . ?
C86A C85A O6A C82A -149.0(3) . . . . ?
C90A C85A O6A C82A 35.0(5) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.066
_shelxl_version_number           2014-3
