# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

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

data_ir750
_database_code_depnum_ccdc_archive 'CCDC 1047195'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C390 H330 N60 Zn10, 19(Cl O4), 2(C2 H3 N), Cl'
;
_chemical_formula_sum            'C394 H336 Cl20 N62 O76 Zn10'
_chemical_formula_weight         8517.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Inl_Tables_number      13

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

_cell_length_a                   21.4479(14)
_cell_length_b                   30.381(2)
_cell_length_c                   34.189(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.460(3)
_cell_angle_gamma                90.00
_cell_volume                     22089(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      4.542
_cell_measurement_theta_max      37.649

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8764
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4041
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_measurement_device_type  
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            82363
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         16.97
_reflns_number_total             14048
_reflns_number_gt                8438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14048
_refine_ls_number_parameters     1681
_refine_ls_number_restraints     1066
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2950
_refine_ls_wR_factor_gt          0.2657
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48308(8) 0.29632(6) 0.39581(4) 0.0787(6) Uani 1 1 d . . .
Zn2 Zn 0.52056(8) 0.03645(6) 0.29839(4) 0.0795(6) Uani 1 1 d . A .
Zn3 Zn 0.63668(8) 0.07401(6) 0.07164(4) 0.0838(6) Uani 1 1 d . A .
Zn4 Zn 0.65635(8) 0.34193(7) 0.01919(5) 0.0922(7) Uani 1 1 d . . .
Zn5 Zn 0.55942(9) 0.48466(6) 0.22260(5) 0.0977(7) Uani 1 1 d . C .
N1 N 0.5383(5) 0.3099(5) 0.4547(3) 0.086(4) Uani 1 1 d . . .
N2 N 0.4992(6) 0.2317(5) 0.4194(4) 0.084(4) Uani 1 1 d . . .
N3 N 0.4771(6) 0.0644(5) 0.3465(3) 0.077(3) Uani 1 1 d . A .
N4 N 0.4471(5) -0.0132(4) 0.3091(4) 0.090(4) Uani 1 1 d D . .
N5 N 0.5854(6) -0.0040(4) 0.3408(3) 0.080(4) Uani 1 1 d . . .
N6 N 0.5683(6) -0.0049(5) 0.2626(4) 0.084(4) Uani 1 1 d . . .
N7 N 0.5944(5) 0.0217(4) 0.1001(4) 0.077(4) Uani 1 1 d . A .
N8 N 0.5893(5) 0.0315(5) 0.0226(3) 0.076(4) Uani 1 1 d . . .
N9 N 0.7205(5) 0.0290(4) 0.0663(4) 0.081(4) Uani 1 1 d . . .
N10 N 0.6883(7) 0.1052(5) 0.0319(3) 0.082(4) Uani 1 1 d . . .
N11 N 0.6554(6) 0.2842(6) -0.0151(4) 0.098(4) Uani 1 1 d . B .
N12 N 0.6189(6) 0.3665(5) -0.0399(4) 0.093(4) Uani 1 1 d . . .
N13 N 0.7494(6) 0.3596(5) -0.0005(3) 0.087(4) Uani 1 1 d . . .
N14 N 0.6730(6) 0.4062(5) 0.0411(3) 0.087(4) Uani 1 1 d . . .
N15 N 0.5667(6) 0.5019(5) 0.1604(3) 0.094(4) Uani 1 1 d . . .
N16 N 0.5013(6) 0.5434(5) 0.2098(4) 0.108(4) Uani 1 1 d . . .
N17 N 0.6329(6) 0.5362(4) 0.2432(4) 0.094(4) Uani 1 1 d . . .
N18 N 0.5580(7) 0.4877(5) 0.2837(4) 0.091(4) Uani 1 1 d . . .
N19 N 0.4640(6) 0.3642(4) 0.3865(3) 0.080(4) Uani 1 1 d . . .
N20 N 0.4035(5) 0.3069(5) 0.4298(3) 0.078(4) Uani 1 1 d . . .
N21 N 0.6767(7) 0.1091(4) 0.1228(3) 0.074(3) Uani 1 1 d . . .
N22 N 0.5649(5) 0.1239(4) 0.0784(4) 0.095(4) Uani 1 1 d . . .
N23 N 0.5837(7) 0.0902(4) 0.2943(3) 0.067(3) Uani 1 1 d . . .
N24 N 0.4668(5) 0.0794(5) 0.2556(3) 0.084(4) Uani 1 1 d . . .
N25 N 0.5599(6) 0.2921(3) 0.3626(4) 0.067(3) Uani 1 1 d . . .
N26 N 0.4389(6) 0.2783(4) 0.3377(4) 0.087(4) Uani 1 1 d . . .
N27 N 0.6196(8) 0.4289(5) 0.2272(3) 0.091(4) Uani 1 1 d . C .
N28 N 0.4939(6) 0.4293(5) 0.2067(3) 0.099(4) Uani 1 1 d . . .
N29 N 0.6890(6) 0.3138(4) 0.0750(3) 0.069(3) Uani 1 1 d . . .
N30 N 0.5700(5) 0.3251(5) 0.0427(4) 0.103(4) Uani 1 1 d . . .
C1 C 0.5513(4) 0.3520(3) 0.4713(3) 0.104(3) Uani 1 1 d GU . .
C2 C 0.5825(4) 0.3816(3) 0.4494(2) 0.104(3) Uani 1 1 d GU . .
H2 H 0.5965 0.3724 0.4255 0.125 Uiso 1 1 calc R . .
C3 C 0.5930(4) 0.4248(3) 0.4626(2) 0.106(3) Uani 1 1 d GU . .
H3 H 0.6143 0.4447 0.4475 0.127 Uiso 1 1 calc R . .
C4 C 0.5726(3) 0.4393(3) 0.4978(2) 0.107(3) Uani 1 1 d GU . .
C5 C 0.5416(4) 0.4091(3) 0.5195(2) 0.107(3) Uani 1 1 d GU . .
H5 H 0.5276 0.4182 0.5435 0.129 Uiso 1 1 calc R . .
C6 C 0.5309(4) 0.3659(3) 0.5065(3) 0.106(3) Uani 1 1 d GU . .
H6 H 0.5097 0.3458 0.5216 0.127 Uiso 1 1 calc R . .
C7 C 0.5827(6) 0.4862(3) 0.5115(4) 0.142(6) Uani 1 1 d GU . .
H7A H 0.6237 0.4889 0.5276 0.212 Uiso 1 1 calc R . .
H7B H 0.5495 0.4947 0.5271 0.212 Uiso 1 1 calc R . .
H7C H 0.5813 0.5057 0.4885 0.212 Uiso 1 1 calc R . .
C8 C 0.5384(7) 0.2756(6) 0.4768(5) 0.090(5) Uani 1 1 d U . .
H8 H 0.5491 0.2782 0.5046 0.108 Uiso 1 1 calc R . .
C9 C 0.5217(7) 0.2311(6) 0.4586(5) 0.083(4) Uani 1 1 d U . .
C10 C 0.5240(7) 0.1940(5) 0.4808(4) 0.083(4) Uani 1 1 d U . .
H10 H 0.5359 0.1947 0.5085 0.099 Uiso 1 1 calc R . .
C11 C 0.5082(7) 0.1552(6) 0.4610(4) 0.097(4) Uani 1 1 d U . .
H11 H 0.5107 0.1285 0.4756 0.116 Uiso 1 1 calc R . .
C12 C 0.4894(7) 0.1535(6) 0.4220(4) 0.077(4) Uani 1 1 d U . .
C13 C 0.4856(7) 0.1927(6) 0.4017(5) 0.077(4) Uani 1 1 d U . .
H13 H 0.4729 0.1922 0.3741 0.092 Uiso 1 1 calc R . .
C14 C 0.4911(6) 0.1012(6) 0.3655(4) 0.071(4) Uani 1 1 d U . .
H14 H 0.5175 0.1214 0.3542 0.085 Uiso 1 1 calc R . .
C15 C 0.4704(7) 0.1136(5) 0.4014(4) 0.075(4) Uani 1 1 d U . .
C16 C 0.4316(7) 0.0819(5) 0.4178(4) 0.085(4) Uani 1 1 d U . .
H16 H 0.4170 0.0874 0.4425 0.102 Uiso 1 1 calc R . .
C17 C 0.4161(7) 0.0445(6) 0.3981(4) 0.095(5) Uani 1 1 d U A .
H17 H 0.3889 0.0244 0.4088 0.114 Uiso 1 1 calc R . .
C18 C 0.4385(7) 0.0335(5) 0.3617(4) 0.075(4) Uani 1 1 d U . .
C19 C 0.4265(8) -0.0077(6) 0.3406(4) 0.094(5) Uani 1 1 d U A .
H19 H 0.4029 -0.0302 0.3512 0.113 Uiso 1 1 calc R . .
C20 C 0.4468(4) -0.0612(3) 0.2915(2) 0.183(5) Uiso 0.529(10) 1 d PGDU A 1
C21 C 0.4437(5) -0.0670(4) 0.2508(2) 0.183(5) Uiso 0.529(10) 1 d PGU A 1
H21 H 0.4412 -0.0421 0.2339 0.220 Uiso 0.529(10) 1 calc PR A 1
C22 C 0.4444(6) -0.1093(4) 0.2349(2) 0.184(5) Uiso 0.529(10) 1 d PGU A 1
H22 H 0.4423 -0.1129 0.2071 0.221 Uiso 0.529(10) 1 calc PR A 1
C23 C 0.4482(6) -0.1466(4) 0.2592(3) 0.185(5) Uiso 0.529(10) 1 d PGU A 1
C24 C 0.4511(6) -0.1403(3) 0.3000(3) 0.185(6) Uiso 0.529(10) 1 d PGU A 1
H24 H 0.4535 -0.1652 0.3170 0.222 Uiso 0.529(10) 1 calc PR A 1
C25 C 0.4504(4) -0.0981(3) 0.3161(2) 0.184(6) Uiso 0.529(10) 1 d PGU A 1
H25 H 0.4524 -0.0945 0.3438 0.220 Uiso 0.529(10) 1 calc PR A 1
C26 C 0.4506(8) -0.1922(4) 0.2420(4) 0.193(8) Uiso 0.529(10) 1 d PGU A 1
H26A H 0.4928 -0.1979 0.2352 0.289 Uiso 0.529(10) 1 calc PR A 1
H26B H 0.4199 -0.1944 0.2182 0.289 Uiso 0.529(10) 1 calc PR A 1
H26C H 0.4404 -0.2139 0.2614 0.289 Uiso 0.529(10) 1 calc PR A 1
C20' C 0.4265(4) -0.0455(4) 0.2822(2) 0.183(5) Uiso 0.471(10) 1 d PGDU A 2
C21' C 0.3635(4) -0.0529(5) 0.2676(3) 0.185(6) Uiso 0.471(10) 1 d PGDU A 2
H21' H 0.3328 -0.0312 0.2711 0.221 Uiso 0.471(10) 1 calc PR A 2
C22' C 0.3455(5) -0.0921(5) 0.2480(3) 0.185(6) Uiso 0.471(10) 1 d PGU A 2
H22' H 0.3025 -0.0968 0.2382 0.222 Uiso 0.471(10) 1 calc PR A 2
C23' C 0.3899(6) -0.1246(5) 0.2424(3) 0.185(5) Uiso 0.471(10) 1 d PGU A 2
C24' C 0.4530(5) -0.1168(4) 0.2574(3) 0.184(5) Uiso 0.471(10) 1 d PGU A 2
H24' H 0.4838 -0.1385 0.2541 0.221 Uiso 0.471(10) 1 calc PR A 2
C25' C 0.4712(4) -0.0777(4) 0.2771(2) 0.183(5) Uiso 0.471(10) 1 d PGDU A 2
H25' H 0.5141 -0.0730 0.2870 0.220 Uiso 0.471(10) 1 calc PR A 2
C26' C 0.3706(7) -0.1664(5) 0.2204(3) 0.188(8) Uiso 0.471(10) 1 d PGU A 2
H26D H 0.4038 -0.1753 0.2048 0.282 Uiso 0.471(10) 1 calc PR A 2
H26E H 0.3315 -0.1613 0.2027 0.282 Uiso 0.471(10) 1 calc PR A 2
H26F H 0.3641 -0.1897 0.2392 0.282 Uiso 0.471(10) 1 calc PR A 2
C27 C 0.5890(3) -0.0040(2) 0.38241(18) 0.076(4) Uiso 1 1 d GU A .
C28 C 0.6012(3) 0.0362(2) 0.4017(2) 0.074(4) Uiso 1 1 d GU . .
H28 H 0.6102 0.0616 0.3871 0.089 Uiso 1 1 calc R A .
C29 C 0.6002(3) 0.0393(2) 0.4424(2) 0.090(4) Uiso 1 1 d GU A .
H29 H 0.6086 0.0668 0.4552 0.108 Uiso 1 1 calc R . .
C30 C 0.5869(3) 0.0025(2) 0.46457(18) 0.092(5) Uiso 1 1 d GU . .
C31 C 0.5749(4) -0.0377(2) 0.44479(18) 0.110(5) Uiso 1 1 d GU A .
H31 H 0.5659 -0.0631 0.4593 0.132 Uiso 1 1 calc R . .
C32 C 0.5758(3) -0.0410(2) 0.40414(18) 0.104(5) Uiso 1 1 d GU . .
H32 H 0.5675 -0.0685 0.3912 0.125 Uiso 1 1 calc R A .
C33 C 0.5842(4) 0.0061(3) 0.50829(18) 0.133(6) Uiso 1 1 d GU A .
H33A H 0.5430 -0.0038 0.5142 0.200 Uiso 1 1 calc R . .
H33B H 0.5909 0.0368 0.5165 0.200 Uiso 1 1 calc R . .
H33C H 0.6171 -0.0123 0.5225 0.200 Uiso 1 1 calc R . .
C34 C 0.6063(8) -0.0367(6) 0.3233(5) 0.091(5) Uani 1 1 d U A .
H34 H 0.6254 -0.0604 0.3385 0.109 Uiso 1 1 calc R . .
C35 C 0.6017(9) -0.0386(6) 0.2806(5) 0.091(5) Uani 1 1 d U A .
C36 C 0.6278(8) -0.0706(6) 0.2592(5) 0.108(5) Uani 1 1 d U . .
H36 H 0.6488 -0.0952 0.2721 0.130 Uiso 1 1 calc R A .
C37 C 0.6231(8) -0.0666(6) 0.2188(5) 0.100(5) Uani 1 1 d U A .
H37 H 0.6423 -0.0880 0.2041 0.120 Uiso 1 1 calc R . .
C38 C 0.5921(7) -0.0334(5) 0.2002(5) 0.085(4) Uani 1 1 d U . .
C39 C 0.5641(7) -0.0004(5) 0.2234(5) 0.091(4) Uani 1 1 d U A .
H39 H 0.5429 0.0242 0.2108 0.109 Uiso 1 1 calc R . .
C40 C 0.5975(6) 0.0164(5) 0.1391(5) 0.076(4) Uani 1 1 d U . .
H40 H 0.6060 0.0413 0.1558 0.092 Uiso 1 1 calc R A .
C41 C 0.5885(7) -0.0246(6) 0.1559(5) 0.091(4) Uani 1 1 d U A .
C42 C 0.5759(7) -0.0637(5) 0.1319(5) 0.095(4) Uani 1 1 d U . .
H42 H 0.5717 -0.0921 0.1427 0.114 Uiso 1 1 calc R A .
C43 C 0.5705(7) -0.0556(5) 0.0906(4) 0.085(4) Uani 1 1 d U A .
H43 H 0.5606 -0.0788 0.0723 0.102 Uiso 1 1 calc R . .
C44 C 0.5799(6) -0.0128(6) 0.0775(5) 0.069(4) Uani 1 1 d U . .
C45 C 0.5746(7) -0.0053(6) 0.0351(5) 0.086(5) Uani 1 1 d U A .
H45 H 0.5603 -0.0281 0.0172 0.103 Uiso 1 1 calc R . .
C46 C 0.5934(2) 0.0302(4) -0.01713(17) 0.082(10) Uiso 0.47(2) 1 d PGU B 1
C47 C 0.6101(3) -0.0046(4) -0.04026(16) 0.096(10) Uiso 0.47(2) 1 d PGU B 1
H47 H 0.6218 -0.0322 -0.0284 0.115 Uiso 0.47(2) 1 calc PR B 1
C48 C 0.6098(4) 0.0009(4) -0.08083(16) 0.106(11) Uiso 0.47(2) 1 d PGU B 1
H48 H 0.6213 -0.0230 -0.0963 0.128 Uiso 0.47(2) 1 calc PR B 1
C49 C 0.5927(3) 0.0412(5) -0.09914(17) 0.081(9) Uiso 0.47(2) 1 d PGU B 1
C50 C 0.5762(3) 0.0760(4) -0.0755(2) 0.099(10) Uiso 0.47(2) 1 d PGU B 1
H50 H 0.5647 0.1036 -0.0873 0.118 Uiso 0.47(2) 1 calc PR B 1
C51 C 0.5765(3) 0.0706(4) -0.0349(2) 0.094(10) Uiso 0.47(2) 1 d PGU B 1
H51 H 0.5651 0.0945 -0.0194 0.113 Uiso 0.47(2) 1 calc PR B 1
C52 C 0.5909(4) 0.0468(6) -0.14308(17) 0.162(17) Uiso 0.47(2) 1 d PGU B 1
H52A H 0.6329 0.0546 -0.1492 0.244 Uiso 0.47(2) 1 calc PR B 1
H52B H 0.5611 0.0702 -0.1523 0.244 Uiso 0.47(2) 1 calc PR B 1
H52C H 0.5775 0.0191 -0.1563 0.244 Uiso 0.47(2) 1 calc PR B 1
C46' C 0.5889(2) 0.0460(4) -0.02052(17) 0.063(8) Uiso 0.53(2) 1 d PGU B 2
C47' C 0.6073(3) 0.0141(4) -0.04605(16) 0.091(9) Uiso 0.53(2) 1 d PGU B 2
H47' H 0.6196 -0.0143 -0.0362 0.109 Uiso 0.53(2) 1 calc PR B 2
C48' C 0.6075(3) 0.0237(5) -0.08596(16) 0.101(9) Uiso 0.53(2) 1 d PGU B 2
H48' H 0.6201 0.0017 -0.1031 0.121 Uiso 0.53(2) 1 calc PR B 2
C49' C 0.5894(3) 0.0653(5) -0.10122(19) 0.085(8) Uiso 0.53(2) 1 d PGU B 2
C50' C 0.5713(3) 0.0971(4) -0.0752(2) 0.103(9) Uiso 0.53(2) 1 d PGU B 2
H50' H 0.5590 0.1255 -0.0849 0.123 Uiso 0.53(2) 1 calc PR B 2
C51' C 0.5709(4) 0.0877(4) -0.0352(2) 0.079(8) Uiso 0.53(2) 1 d PGU B 2
H51' H 0.5585 0.1096 -0.0181 0.095 Uiso 0.53(2) 1 calc PR B 2
C52' C 0.5882(4) 0.0752(6) -0.1445(2) 0.130(13) Uiso 0.53(2) 1 d PGU B 2
H52D H 0.5603 0.0543 -0.1600 0.196 Uiso 0.53(2) 1 calc PR B 2
H52E H 0.6308 0.0725 -0.1517 0.196 Uiso 0.53(2) 1 calc PR B 2
H52F H 0.5728 0.1053 -0.1499 0.196 Uiso 0.53(2) 1 calc PR B 2
C53 C 0.7326(3) -0.0117(2) 0.08367(17) 0.081(4) Uiso 1 1 d GU B .
C54 C 0.7355(3) -0.0158(2) 0.12455(17) 0.085(4) Uiso 1 1 d GU . .
H54 H 0.7333 0.0097 0.1404 0.102 Uiso 1 1 calc R B .
C55 C 0.7417(3) -0.0573(3) 0.14223(19) 0.097(5) Uiso 1 1 d GU B .
H55 H 0.7436 -0.0596 0.1701 0.116 Uiso 1 1 calc R . .
C56 C 0.7449(3) -0.0955(2) 0.1196(2) 0.134(6) Uiso 1 1 d GU . .
C57 C 0.7422(4) -0.0909(3) 0.0786(2) 0.137(6) Uiso 1 1 d GU B .
H57 H 0.7445 -0.1163 0.0627 0.165 Uiso 1 1 calc R . .
C58 C 0.7360(3) -0.0495(3) 0.06072(19) 0.093(5) Uiso 1 1 d GU . .
H58 H 0.7342 -0.0470 0.0329 0.112 Uiso 1 1 calc R B .
C59 C 0.7500(5) -0.1403(3) 0.1387(3) 0.178(9) Uiso 1 1 d GU B .
H59A H 0.7101 -0.1560 0.1323 0.267 Uiso 1 1 calc R . .
H59B H 0.7593 -0.1369 0.1673 0.267 Uiso 1 1 calc R . .
H59C H 0.7838 -0.1570 0.1288 0.267 Uiso 1 1 calc R . .
C60 C 0.7462(8) 0.0420(6) 0.0362(5) 0.099(5) Uani 1 1 d U B .
H60 H 0.7761 0.0231 0.0266 0.119 Uiso 1 1 calc R . .
C61 C 0.7323(9) 0.0832(7) 0.0162(5) 0.098(5) Uani 1 1 d U B .
C62 C 0.7627(8) 0.0978(7) -0.0141(5) 0.112(5) Uani 1 1 d U . .
H62 H 0.7933 0.0803 -0.0245 0.135 Uiso 1 1 calc R B .
C63 C 0.7465(8) 0.1398(7) -0.0290(5) 0.116(5) Uani 1 1 d U B .
H63 H 0.7675 0.1518 -0.0494 0.139 Uiso 1 1 calc R . .
C64 C 0.7007(7) 0.1638(6) -0.0144(5) 0.095(4) Uani 1 1 d U . .
C65 C 0.6761(7) 0.1438(7) 0.0167(4) 0.081(4) Uani 1 1 d U B .
H65 H 0.6462 0.1608 0.0284 0.097 Uiso 1 1 calc R . .
C66 C 0.6697(8) 0.2439(7) -0.0049(5) 0.098(5) Uani 1 1 d U . .
H66 H 0.6727 0.2373 0.0225 0.118 Uiso 1 1 calc R B .
C67 C 0.6811(7) 0.2093(7) -0.0297(5) 0.103(4) Uani 1 1 d U B .
C68 C 0.6728(9) 0.2188(7) -0.0718(5) 0.118(5) Uani 1 1 d U . .
H68 H 0.6809 0.1976 -0.0908 0.142 Uiso 1 1 calc R B .
C69 C 0.6528(9) 0.2597(7) -0.0819(6) 0.121(6) Uani 1 1 d U B .
H69 H 0.6437 0.2669 -0.1091 0.145 Uiso 1 1 calc R . .
C70 C 0.6452(8) 0.2908(7) -0.0549(6) 0.110(5) Uani 1 1 d U . .
C71 C 0.6249(8) 0.3369(7) -0.0651(5) 0.105(5) Uani 1 1 d U B .
H71 H 0.6160 0.3444 -0.0922 0.126 Uiso 1 1 calc R . .
C72 C 0.6048(3) 0.4096(2) -0.0501(2) 0.108(5) Uiso 1 1 d GU . .
C73 C 0.5614(3) 0.4325(3) -0.0308(3) 0.127(6) Uiso 1 1 d GU . .
H73 H 0.5419 0.4185 -0.0107 0.152 Uiso 1 1 calc R . .
C74 C 0.5464(3) 0.4761(3) -0.0410(2) 0.128(6) Uiso 1 1 d GU . .
H74 H 0.5167 0.4914 -0.0278 0.154 Uiso 1 1 calc R . .
C75 C 0.5744(3) 0.4977(2) -0.0706(2) 0.131(6) Uiso 1 1 d GU . .
C76 C 0.6178(4) 0.4741(2) -0.0897(2) 0.139(7) Uiso 1 1 d GU . .
H76 H 0.6372 0.4881 -0.1099 0.167 Uiso 1 1 calc R . .
C77 C 0.6330(3) 0.4305(2) -0.07965(18) 0.132(6) Uiso 1 1 d GU . .
H77 H 0.6626 0.4151 -0.0929 0.158 Uiso 1 1 calc R . .
C78 C 0.5593(4) 0.5451(3) -0.0808(3) 0.196(10) Uiso 1 1 d GU . .
H78A H 0.5499 0.5607 -0.0572 0.294 Uiso 1 1 calc R . .
H78B H 0.5227 0.5464 -0.1012 0.294 Uiso 1 1 calc R . .
H78C H 0.5954 0.5589 -0.0907 0.294 Uiso 1 1 calc R . .
C79 C 0.7804(3) 0.3336(2) -0.02457(19) 0.094(5) Uiso 1 1 d GU . .
C80 C 0.8018(4) 0.2919(2) -0.0117(2) 0.098(5) Uiso 1 1 d GU . .
H80 H 0.7972 0.2824 0.0142 0.118 Uiso 1 1 calc R . .
C81 C 0.8299(3) 0.2643(2) -0.0370(3) 0.124(6) Uiso 1 1 d GU . .
H81 H 0.8443 0.2360 -0.0279 0.149 Uiso 1 1 calc R . .
C82 C 0.8371(3) 0.2774(2) -0.0754(2) 0.141(7) Uiso 1 1 d GU . .
C83 C 0.8156(3) 0.3194(2) -0.0878(2) 0.135(6) Uiso 1 1 d GU . .
H83 H 0.8203 0.3290 -0.1137 0.162 Uiso 1 1 calc R . .
C84 C 0.7875(3) 0.3472(2) -0.0627(2) 0.111(5) Uiso 1 1 d GU . .
H84 H 0.7731 0.3755 -0.0717 0.133 Uiso 1 1 calc R . .
C85 C 0.8661(4) 0.2471(3) -0.1029(3) 0.193(10) Uiso 1 1 d GU . .
H85A H 0.8988 0.2292 -0.0877 0.290 Uiso 1 1 calc R . .
H85B H 0.8847 0.2645 -0.1225 0.290 Uiso 1 1 calc R . .
H85C H 0.8335 0.2277 -0.1163 0.290 Uiso 1 1 calc R . .
C86 C 0.7586(8) 0.4012(6) 0.0041(4) 0.085(5) Uani 1 1 d U . .
H86 H 0.7913 0.4148 -0.0079 0.102 Uiso 1 1 calc R . .
C87 C 0.7215(8) 0.4274(6) 0.0265(4) 0.082(4) Uani 1 1 d U . .
C88 C 0.7373(8) 0.4703(6) 0.0362(4) 0.094(5) Uani 1 1 d U . .
H88 H 0.7726 0.4831 0.0264 0.113 Uiso 1 1 calc R . .
C89 C 0.7031(8) 0.4955(6) 0.0602(4) 0.100(5) Uani 1 1 d U . .
H89 H 0.7123 0.5256 0.0660 0.121 Uiso 1 1 calc R . .
C90 C 0.6542(8) 0.4729(7) 0.0750(5) 0.099(4) Uani 1 1 d U . .
C91 C 0.6415(8) 0.4290(6) 0.0649(4) 0.096(5) Uani 1 1 d U . .
H91 H 0.6083 0.4148 0.0758 0.115 Uiso 1 1 calc R . .
C92 C 0.6003(8) 0.4782(6) 0.1364(5) 0.095(5) Uani 1 1 d U . .
H92 H 0.6131 0.4490 0.1434 0.114 Uiso 1 1 calc R . .
C93 C 0.6158(8) 0.4964(6) 0.1019(5) 0.096(4) Uani 1 1 d U . .
C94 C 0.5956(8) 0.5398(6) 0.0916(5) 0.110(5) Uani 1 1 d U . .
H94 H 0.6053 0.5536 0.0682 0.133 Uiso 1 1 calc R . .
C95 C 0.5602(8) 0.5612(6) 0.1179(5) 0.111(5) Uani 1 1 d U . .
H95 H 0.5456 0.5903 0.1118 0.133 Uiso 1 1 calc R . .
C96 C 0.5459(8) 0.5419(6) 0.1518(5) 0.096(5) Uani 1 1 d U . .
C97 C 0.5088(9) 0.5632(7) 0.1780(6) 0.120(6) Uani 1 1 d U . .
H97 H 0.4903 0.5912 0.1719 0.144 Uiso 1 1 calc R . .
C98 C 0.4755(3) 0.5669(3) 0.2410(3) 0.162(8) Uiso 1 1 d GU . .
C99 C 0.4876(3) 0.6116(3) 0.2480(2) 0.234(5) Uiso 1 1 d GU . .
H99 H 0.5158 0.6268 0.2334 0.280 Uiso 1 1 calc R . .
C100 C 0.4585(4) 0.6340(4) 0.2763(3) 0.234(5) Uiso 1 1 d GU . .
H100 H 0.4671 0.6644 0.2809 0.280 Uiso 1 1 calc R . .
C101 C 0.4166(4) 0.6124(4) 0.2982(3) 0.234(5) Uiso 1 1 d GU . .
C102 C 0.4051(4) 0.5676(4) 0.2909(3) 0.234(5) Uiso 1 1 d GU . .
H102 H 0.3771 0.5523 0.3055 0.280 Uiso 1 1 calc R . .
C103 C 0.4341(4) 0.5449(4) 0.2626(3) 0.234(5) Uiso 1 1 d GU . .
H103 H 0.4256 0.5145 0.2581 0.280 Uiso 1 1 calc R . .
C104 C 0.3841(5) 0.6370(5) 0.3280(4) 0.234(5) Uiso 1 1 d GU . .
H10A H 0.3444 0.6222 0.3312 0.351 Uiso 1 1 calc R . .
H10B H 0.3755 0.6672 0.3189 0.351 Uiso 1 1 calc R . .
H10C H 0.4112 0.6375 0.3534 0.351 Uiso 1 1 calc R . .
C105 C 0.6676(3) 0.5606(2) 0.2187(2) 0.097(5) Uiso 1 1 d GU . .
C106 C 0.6657(3) 0.6065(2) 0.2193(2) 0.129(6) Uiso 1 1 d GU . .
H106 H 0.6426 0.6213 0.2373 0.155 Uiso 1 1 calc R . .
C107 C 0.6976(4) 0.6309(3) 0.1934(3) 0.143(7) Uiso 1 1 d GU . .
H107 H 0.6959 0.6621 0.1941 0.171 Uiso 1 1 calc R . .
C108 C 0.7320(3) 0.6099(3) 0.1666(2) 0.136(6) Uiso 1 1 d GU . .
C109 C 0.7333(3) 0.5638(3) 0.1663(2) 0.131(6) Uiso 1 1 d GU . .
H109 H 0.7562 0.5490 0.1483 0.157 Uiso 1 1 calc R . .
C110 C 0.7015(4) 0.5393(3) 0.1921(3) 0.105(5) Uiso 1 1 d GU . .
H110 H 0.7030 0.5080 0.1915 0.126 Uiso 1 1 calc R . .
C111 C 0.7676(4) 0.6363(4) 0.1395(3) 0.180(9) Uiso 1 1 d GU . .
H11A H 0.8120 0.6275 0.1433 0.269 Uiso 1 1 calc R . .
H11B H 0.7643 0.6677 0.1454 0.269 Uiso 1 1 calc R . .
H11C H 0.7498 0.6308 0.1120 0.269 Uiso 1 1 calc R . .
C112 C 0.6266(7) 0.5478(5) 0.2794(5) 0.084(4) Uani 1 1 d U . .
H112 H 0.6475 0.5733 0.2906 0.100 Uiso 1 1 calc R . .
C113 C 0.5887(8) 0.5222(6) 0.3021(5) 0.083(4) Uani 1 1 d U . .
C114 C 0.5865(8) 0.5327(5) 0.3421(5) 0.099(5) Uani 1 1 d U . .
H114 H 0.6080 0.5579 0.3536 0.119 Uiso 1 1 calc R . .
C115 C 0.5529(8) 0.5062(5) 0.3640(4) 0.094(4) Uani 1 1 d U . .
H115 H 0.5506 0.5128 0.3909 0.113 Uiso 1 1 calc R . .
C116 C 0.5215(7) 0.4687(5) 0.3460(4) 0.082(4) Uani 1 1 d U . .
C117 C 0.5252(8) 0.4629(5) 0.3054(5) 0.086(4) Uani 1 1 d U . .
H117 H 0.5022 0.4391 0.2925 0.103 Uiso 1 1 calc R . .
C118 C 0.4926(7) 0.3943(5) 0.3664(4) 0.078(4) Uani 1 1 d U . .
H118 H 0.5219 0.3838 0.3500 0.094 Uiso 1 1 calc R . .
C119 C 0.4832(7) 0.4383(6) 0.3675(4) 0.085(4) Uani 1 1 d U . .
C120 C 0.4407(7) 0.4540(5) 0.3939(4) 0.090(4) Uani 1 1 d U . .
H120 H 0.4337 0.4847 0.3967 0.108 Uiso 1 1 calc R . .
C121 C 0.4118(7) 0.4252(5) 0.4141(4) 0.087(4) Uani 1 1 d U . .
H121 H 0.3834 0.4350 0.4314 0.104 Uiso 1 1 calc R . .
C122 C 0.4225(7) 0.3813(5) 0.4102(5) 0.082(4) Uani 1 1 d U . .
C123 C 0.3934(8) 0.3472(6) 0.4346(5) 0.092(5) Uani 1 1 d U . .
H123 H 0.3675 0.3563 0.4536 0.110 Uiso 1 1 calc R . .
C124 C 0.3776(5) 0.2754(4) 0.4535(4) 0.107(5) Uiso 1 1 d GU . .
C125 C 0.3831(6) 0.2827(3) 0.4941(4) 0.150(7) Uiso 1 1 d GU . .
H125 H 0.3937 0.3112 0.5044 0.180 Uiso 1 1 calc R . .
C126 C 0.3731(6) 0.2483(4) 0.5196(3) 0.196(10) Uiso 1 1 d GU . .
H126 H 0.3770 0.2536 0.5472 0.235 Uiso 1 1 calc R . .
C127 C 0.3573(5) 0.2060(4) 0.5052(3) 0.166(8) Uiso 1 1 d GU . .
C128 C 0.3522(6) 0.1991(3) 0.4643(3) 0.151(7) Uiso 1 1 d GU . .
H128 H 0.3417 0.1707 0.4540 0.182 Uiso 1 1 calc R . .
C129 C 0.3622(6) 0.2334(4) 0.4387(3) 0.126(6) Uiso 1 1 d GU . .
H129 H 0.3584 0.2282 0.4111 0.151 Uiso 1 1 calc R . .
C130 C 0.3449(9) 0.1692(5) 0.5327(5) 0.243(13) Uiso 1 1 d GU . .
H13A H 0.3805 0.1666 0.5537 0.365 Uiso 1 1 calc R . .
H13B H 0.3398 0.1415 0.5180 0.365 Uiso 1 1 calc R . .
H13C H 0.3065 0.1755 0.5444 0.365 Uiso 1 1 calc R . .
C131 C 0.6438(8) 0.0935(5) 0.3101(4) 0.067(4) Uani 1 1 d U A .
H131 H 0.6622 0.0689 0.3245 0.080 Uiso 1 1 calc R . .
C132 C 0.6813(8) 0.1300(5) 0.3071(4) 0.064(4) Uani 1 1 d U . .
C133 C 0.6539(8) 0.1654(5) 0.2852(4) 0.092(5) Uani 1 1 d U A .
H133 H 0.6772 0.1914 0.2820 0.110 Uiso 1 1 calc R . .
C134 C 0.5911(8) 0.1616(5) 0.2679(4) 0.091(4) Uani 1 1 d U . .
H134 H 0.5712 0.1858 0.2537 0.109 Uiso 1 1 calc R A .
C135 C 0.5582(7) 0.1236(6) 0.2714(4) 0.072(4) Uani 1 1 d U A .
C136 C 0.4940(8) 0.1166(6) 0.2519(4) 0.088(5) Uani 1 1 d U A .
H136 H 0.4726 0.1394 0.2366 0.106 Uiso 1 1 calc R . .
C137 C 0.4054(6) 0.0771(5) 0.2381(4) 0.127(6) Uiso 1 1 d GU A .
C138 C 0.3866(6) 0.0362(5) 0.2218(4) 0.167(8) Uiso 1 1 d GU . .
H138 H 0.4157 0.0126 0.2232 0.201 Uiso 1 1 calc R A .
C139 C 0.3250(7) 0.0301(3) 0.2037(4) 0.185(9) Uiso 1 1 d GU A .
H139 H 0.3128 0.0022 0.1927 0.223 Uiso 1 1 calc R . .
C140 C 0.2810(6) 0.0645(4) 0.2014(3) 0.163(8) Uiso 1 1 d GU . .
C141 C 0.3006(7) 0.1053(4) 0.2177(4) 0.191(9) Uiso 1 1 d GU A .
H141 H 0.2716 0.1290 0.2164 0.229 Uiso 1 1 calc R . .
C142 C 0.3621(7) 0.1116(4) 0.2359(4) 0.188(9) Uiso 1 1 d GU . .
H142 H 0.3746 0.1395 0.2468 0.225 Uiso 1 1 calc R A .
C143 C 0.2142(6) 0.0574(7) 0.1826(5) 0.239(12) Uiso 1 1 d GU A .
H14A H 0.1884 0.0482 0.2028 0.358 Uiso 1 1 calc R . .
H14B H 0.2132 0.0345 0.1624 0.358 Uiso 1 1 calc R . .
H14C H 0.1976 0.0849 0.1705 0.358 Uiso 1 1 calc R . .
C144 C 0.7342(8) 0.1071(5) 0.1416(4) 0.074(4) Uani 1 1 d U B .
H144 H 0.7634 0.0879 0.1318 0.089 Uiso 1 1 calc R . .
C145 C 0.7544(8) 0.1320(5) 0.1755(4) 0.071(4) Uani 1 1 d U . .
C146 C 0.7117(8) 0.1599(5) 0.1896(4) 0.092(4) Uani 1 1 d U B .
H146 H 0.7233 0.1778 0.2122 0.111 Uiso 1 1 calc R . .
C147 C 0.6507(8) 0.1610(5) 0.1695(4) 0.096(5) Uani 1 1 d U . .
H147 H 0.6199 0.1787 0.1795 0.115 Uiso 1 1 calc R B .
C148 C 0.6345(8) 0.1375(5) 0.1361(4) 0.086(4) Uani 1 1 d U B .
C149 C 0.5747(8) 0.1446(6) 0.1115(5) 0.105(5) Uani 1 1 d U B .
H149 H 0.5440 0.1639 0.1195 0.126 Uiso 1 1 calc R . .
C150 C 0.5120(6) 0.1385(6) 0.0510(4) 0.140(7) Uiso 1 1 d GU B .
C151 C 0.5042(8) 0.1826(5) 0.0399(5) 0.283(14) Uiso 1 1 d GU . .
H151 H 0.5354 0.2037 0.0493 0.340 Uiso 1 1 calc R B .
C152 C 0.4506(9) 0.1959(4) 0.0151(5) 0.336(18) Uiso 1 1 d GU B .
H152 H 0.4457 0.2260 0.0078 0.403 Uiso 1 1 calc R . .
C153 C 0.4039(7) 0.1656(5) 0.0008(4) 0.263(13) Uiso 1 1 d GU . .
C154 C 0.4124(6) 0.1214(4) 0.0122(4) 0.141(7) Uiso 1 1 d GU B .
H154 H 0.3812 0.1003 0.0030 0.169 Uiso 1 1 calc R . .
C155 C 0.4658(7) 0.1079(4) 0.0370(4) 0.117(6) Uiso 1 1 d GU . .
H155 H 0.4708 0.0779 0.0445 0.140 Uiso 1 1 calc R B .
C156 C 0.3469(9) 0.1798(8) -0.0268(6) 0.305(17) Uiso 1 1 d GU B .
H15A H 0.3088 0.1729 -0.0150 0.457 Uiso 1 1 calc R . .
H15B H 0.3459 0.1642 -0.0519 0.457 Uiso 1 1 calc R . .
H15C H 0.3489 0.2116 -0.0313 0.457 Uiso 1 1 calc R . .
C157 C 0.7481(8) 0.3119(4) 0.0910(4) 0.071(4) Uani 1 1 d U . .
H157 H 0.7799 0.3238 0.0772 0.085 Uiso 1 1 calc R . .
C158 C 0.7656(7) 0.2923(4) 0.1290(3) 0.061(4) Uani 1 1 d U . .
C159 C 0.7177(7) 0.2766(5) 0.1477(4) 0.086(4) Uani 1 1 d U . .
H159 H 0.7271 0.2642 0.1733 0.104 Uiso 1 1 calc R . .
C160 C 0.6571(7) 0.2784(5) 0.1307(4) 0.081(4) Uani 1 1 d U . .
H160 H 0.6245 0.2661 0.1436 0.097 Uiso 1 1 calc R . .
C161 C 0.6435(7) 0.2988(5) 0.0936(4) 0.078(4) Uani 1 1 d U . .
C162 C 0.5788(7) 0.3022(5) 0.0734(5) 0.088(5) Uani 1 1 d U . .
H162 H 0.5449 0.2876 0.0833 0.106 Uiso 1 1 calc R . .
C163 C 0.5058(8) 0.3295(5) 0.0234(7) 0.191(9) Uiso 1 1 d GU . .
C164 C 0.4883(9) 0.3211(6) -0.0167(7) 0.272(6) Uiso 1 1 d GU . .
H164 H 0.5192 0.3129 -0.0328 0.326 Uiso 1 1 calc R . .
C165 C 0.4254(10) 0.3249(6) -0.0331(5) 0.272(6) Uiso 1 1 d GU . .
H165 H 0.4140 0.3192 -0.0604 0.326 Uiso 1 1 calc R . .
C166 C 0.3788(8) 0.3370(4) -0.0099(5) 0.272(6) Uiso 1 1 d GU . .
C167 C 0.3972(10) 0.3454(6) 0.0303(5) 0.272(6) Uiso 1 1 d GU . .
H167 H 0.3664 0.3538 0.0465 0.326 Uiso 1 1 calc R . .
C168 C 0.4600(11) 0.3417(6) 0.0468(5) 0.272(6) Uiso 1 1 d GU . .
H168 H 0.4715 0.3475 0.0741 0.326 Uiso 1 1 calc R . .
C169 C 0.3108(8) 0.3400(7) -0.0275(8) 0.272(6) Uiso 1 1 d GU . .
H16A H 0.3074 0.3362 -0.0562 0.407 Uiso 1 1 calc R . .
H16B H 0.2940 0.3689 -0.0216 0.407 Uiso 1 1 calc R . .
H16C H 0.2866 0.3169 -0.0162 0.407 Uiso 1 1 calc R . .
C170 C 0.6808(9) 0.4275(6) 0.2406(4) 0.085(4) Uani 1 1 d U . .
H170 H 0.7004 0.4545 0.2490 0.102 Uiso 1 1 calc R . .
C171 C 0.7178(7) 0.3909(5) 0.2433(4) 0.085(5) Uani 1 1 d U . .
C172 C 0.6841(9) 0.3533(6) 0.2283(5) 0.109(5) Uani 1 1 d U . .
H172 H 0.7071 0.3266 0.2274 0.130 Uiso 1 1 calc R . .
C173 C 0.6226(9) 0.3520(6) 0.2152(5) 0.109(5) Uani 1 1 d U C .
H173 H 0.6028 0.3254 0.2058 0.130 Uiso 1 1 calc R . .
C174 C 0.5908(10) 0.3884(8) 0.2157(5) 0.104(5) Uani 1 1 d U . .
C175 C 0.5267(10) 0.3941(7) 0.2066(5) 0.119(6) Uani 1 1 d U C .
H175 H 0.5035 0.3681 0.1991 0.143 Uiso 1 1 calc R . .
C176 C 0.4275(9) 0.4251(8) 0.2066(6) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
C177 C 0.3955(12) 0.3895(8) 0.2205(6) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
H177 H 0.4181 0.3677 0.2365 0.269 Uiso 0.535(14) 1 calc PR C 1
C178 C 0.3304(12) 0.3859(7) 0.2111(7) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
H178 H 0.3091 0.3615 0.2207 0.269 Uiso 0.535(14) 1 calc PR C 1
C179 C 0.2959(9) 0.4176(6) 0.1876(6) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
C180 C 0.3287(10) 0.4530(5) 0.1737(5) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
H180 H 0.3062 0.4748 0.1577 0.269 Uiso 0.535(14) 1 calc PR C 1
C181 C 0.3938(10) 0.4568(7) 0.1831(6) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
H181 H 0.4152 0.4811 0.1734 0.269 Uiso 0.535(14) 1 calc PR C 1
C182 C 0.2254(8) 0.4142(9) 0.1783(10) 0.224(8) Uiso 0.535(14) 1 d PGU C 1
H18A H 0.2081 0.4014 0.2009 0.336 Uiso 0.535(14) 1 calc PR C 1
H18B H 0.2148 0.3953 0.1551 0.336 Uiso 0.535(14) 1 calc PR C 1
H18C H 0.2076 0.4436 0.1728 0.336 Uiso 0.535(14) 1 calc PR C 1
C276 C 0.4288(8) 0.4298(9) 0.1865(7) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
C277 C 0.4074(10) 0.3926(8) 0.1649(7) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
H277 H 0.4354 0.3688 0.1621 0.273 Uiso 0.465(14) 1 calc PR C 2
C278 C 0.3450(11) 0.3901(6) 0.1472(6) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
H278 H 0.3310 0.3647 0.1325 0.273 Uiso 0.465(14) 1 calc PR C 2
C279 C 0.3028(9) 0.4247(6) 0.1508(5) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
C280 C 0.3250(10) 0.4619(5) 0.1725(5) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
H280 H 0.2972 0.4857 0.1753 0.273 Uiso 0.465(14) 1 calc PR C 2
C281 C 0.3873(10) 0.4645(6) 0.1903(6) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
H281 H 0.4016 0.4900 0.2049 0.273 Uiso 0.465(14) 1 calc PR C 2
C282 C 0.2351(11) 0.4215(9) 0.1326(8) 0.228(9) Uiso 0.465(14) 1 d PGU C 2
H28A H 0.2278 0.4415 0.1100 0.342 Uiso 0.465(14) 1 calc PRD C 2
H28B H 0.2076 0.4297 0.1522 0.342 Uiso 0.465(14) 1 calc PR C 2
H28C H 0.2259 0.3912 0.1237 0.342 Uiso 0.465(14) 1 calc PR C 2
C191 C 0.6195(8) 0.2943(4) 0.3767(4) 0.068(4) Uani 1 1 d U . .
H191 H 0.6298 0.2984 0.4043 0.082 Uiso 1 1 calc R . .
C192 C 0.6693(7) 0.2913(4) 0.3540(4) 0.068(4) Uani 1 1 d U . .
C193 C 0.6473(8) 0.2862(6) 0.3138(4) 0.102(5) Uani 1 1 d U . .
H193 H 0.6777 0.2858 0.2960 0.122 Uiso 1 1 calc R . .
C194 C 0.5860(8) 0.2817(5) 0.2983(4) 0.090(5) Uani 1 1 d U . .
H194 H 0.5736 0.2769 0.2710 0.108 Uiso 1 1 calc R . .
C195 C 0.5460(7) 0.2843(5) 0.3231(4) 0.075(4) Uani 1 1 d U . .
C196 C 0.4748(8) 0.2790(5) 0.3114(4) 0.091(5) Uani 1 1 d U . .
H196 H 0.4580 0.2762 0.2844 0.109 Uiso 1 1 calc R . .
C203 C 0.1803(13) 0.2511(11) 0.2830(11) 0.305(7) Uiso 1 1 d DU . .
H20A H 0.1747 0.2191 0.2818 0.458 Uiso 1 1 calc R . .
H20B H 0.1670 0.2638 0.2569 0.458 Uiso 1 1 calc R . .
H20C H 0.1548 0.2635 0.3021 0.458 Uiso 1 1 calc R . .
C197 C 0.3721(11) 0.2723(9) 0.3234(9) 0.305(7) Uiso 1 1 d GU . .
C198 C 0.3263(15) 0.2916(7) 0.3431(6) 0.305(7) Uiso 1 1 d GU . .
H198 H 0.3382 0.3086 0.3662 0.366 Uiso 1 1 calc R . .
C199 C 0.2630(13) 0.2861(7) 0.3289(6) 0.305(7) Uiso 1 1 d GDU . .
H199 H 0.2317 0.2993 0.3423 0.366 Uiso 1 1 calc R . .
C200 C 0.2457(10) 0.2613(7) 0.2951(6) 0.305(7) Uiso 1 1 d GDU . .
C201 C 0.2915(13) 0.2420(7) 0.2755(6) 0.305(7) Uiso 1 1 d GDU . .
H201 H 0.2796 0.2250 0.2523 0.366 Uiso 1 1 calc R . .
C202 C 0.3547(11) 0.2475(8) 0.2896(9) 0.305(7) Uiso 1 1 d GU . .
H202 H 0.3861 0.2343 0.2762 0.366 Uiso 1 1 calc R . .
Cl1 Cl 0.7989(3) 0.4172(2) 0.14820(16) 0.1221(18) Uani 1 1 d . . .
O1 O 0.7938(7) 0.4607(5) 0.1609(4) 0.152(5) Uani 1 1 d U . .
O2 O 0.8488(9) 0.3955(5) 0.1738(4) 0.163(6) Uani 1 1 d U . .
O3 O 0.8097(6) 0.4130(5) 0.1095(4) 0.153(5) Uani 1 1 d U . .
O4 O 0.7362(9) 0.3982(6) 0.1489(4) 0.191(7) Uani 1 1 d U . .
Cl2 Cl 0.8210(3) 0.18416(19) 0.08509(15) 0.1090(15) Uani 1 1 d . . .
O5 O 0.8599(7) 0.1913(4) 0.1208(4) 0.154(5) Uani 1 1 d U . .
O6 O 0.8395(6) 0.2136(4) 0.0570(3) 0.130(4) Uani 1 1 d U . .
O7 O 0.7545(7) 0.1938(4) 0.0895(3) 0.133(4) Uani 1 1 d U . .
O8 O 0.8256(5) 0.1397(4) 0.0730(3) 0.127(4) Uani 1 1 d U . .
Cl3 Cl 0.7500 0.0354(3) 0.2500 0.119(2) Uani 1 2 d S . .
O9 O 0.6984(9) 0.0627(5) 0.2332(4) 0.188(6) Uani 1 1 d U . .
O10 O 0.7691(7) 0.0108(5) 0.2209(4) 0.162(5) Uani 1 1 d U . .
Cl4 Cl 0.4830(2) 0.24816(13) 0.18004(11) 0.0939(14) Uani 1 1 d D . .
O14 O 0.5580(5) 0.2461(3) 0.1982(3) 0.113(3) Uiso 1 1 d D D .
O11 O 0.4649(9) 0.2081(6) 0.1888(8) 0.223(13) Uiso 0.631(14) 1 d PDU D 1
O12 O 0.4871(10) 0.2590(10) 0.1426(5) 0.30(2) Uiso 0.631(14) 1 d PDU D 1
O13 O 0.4670(8) 0.2830(6) 0.2040(6) 0.147(8) Uiso 0.631(14) 1 d PDU D 1
O11' O 0.4908(19) 0.2301(13) 0.1448(9) 0.159(15) Uiso 0.369(14) 1 d PDU D 2
O12' O 0.471(2) 0.2905(10) 0.1770(15) 0.193(18) Uiso 0.369(14) 1 d PDU D 2
O13' O 0.4697(19) 0.2255(13) 0.2123(10) 0.164(15) Uiso 0.369(14) 1 d PDU D 2
Cl5 Cl 0.2437(3) 0.0684(3) 0.05527(16) 0.177(3) Uani 1 1 d D . .
O16 O 0.2429(18) 0.0215(8) 0.0343(11) 0.211(14) Uiso 0.50(2) 1 d PDU E 1
O17 O 0.2654(17) 0.0557(12) 0.0982(9) 0.224(14) Uiso 0.50(2) 1 d PDU E 1
O18 O 0.2861(17) 0.1054(11) 0.0389(11) 0.215(13) Uiso 0.50(2) 1 d PDU E 1
O15 O 0.1863(18) 0.0883(15) 0.0389(14) 0.209(14) Uiso 0.50(2) 1 d PDU E 1
O16' O 0.2324(17) 0.1049(9) 0.0860(9) 0.222(14) Uiso 0.50(2) 1 d PDU E 2
O17' O 0.3078(11) 0.0804(12) 0.0424(10) 0.190(12) Uiso 0.50(2) 1 d PDU E 2
O18' O 0.229(2) 0.0177(7) 0.0579(14) 0.240(15) Uiso 0.50(2) 1 d PDU E 2
O15' O 0.1820(16) 0.0766(17) 0.0259(13) 0.240(15) Uiso 0.50(2) 1 d PDU E 2
Cl6 Cl 0.8571(3) 0.5903(3) 0.04693(19) 0.164(3) Uani 1 1 d D . .
O19 O 0.8179(11) 0.5620(7) 0.0647(7) 0.158(8) Uiso 0.631(14) 1 d PDU D 1
O20 O 0.9169(8) 0.5821(8) 0.0698(6) 0.152(8) Uiso 0.631(14) 1 d PDU D 1
O21 O 0.8569(11) 0.5857(9) 0.0055(5) 0.152(8) Uiso 0.631(14) 1 d PDU D 1
O22 O 0.8457(13) 0.6356(6) 0.0565(7) 0.162(9) Uiso 0.631(14) 1 d PDU D 1
O19' O 0.7933(10) 0.5820(14) 0.0512(12) 0.149(12) Uiso 0.369(14) 1 d PDU D 2
O20' O 0.888(2) 0.5488(9) 0.0545(13) 0.182(12) Uiso 0.369(14) 1 d PDU D 2
O21' O 0.8755(18) 0.6114(13) 0.0140(9) 0.153(12) Uiso 0.369(14) 1 d PDU D 2
O22' O 0.8853(17) 0.6228(10) 0.0742(9) 0.128(10) Uiso 0.369(14) 1 d PDU D 2
Cl7 Cl 0.1998(5) 0.5378(4) 0.1117(4) 0.253(4) Uani 1 1 d D . .
O24 O 0.1333(11) 0.5535(7) 0.1083(6) 0.234(8) Uiso 1 1 d D F .
O23 O 0.220(2) 0.4917(12) 0.0942(14) 0.247(14) Uiso 0.429(19) 1 d PDU F 1
O25 O 0.185(2) 0.5183(15) 0.1530(9) 0.245(16) Uiso 0.429(19) 1 d PDU F 1
O26 O 0.236(2) 0.5806(13) 0.1306(16) 0.247(17) Uiso 0.429(19) 1 d PDU F 1
O23' O 0.2155(13) 0.5391(9) 0.0674(6) 0.175(10) Uiso 0.571(19) 1 d PDU F 2
O26' O 0.2016(19) 0.4874(7) 0.1234(12) 0.251(13) Uiso 0.571(19) 1 d PDU F 2
O25' O 0.2573(19) 0.5606(15) 0.1387(13) 0.277(16) Uiso 0.571(19) 1 d PDU F 2
Cl8 Cl 0.0832(4) 0.8851(2) 0.07668(18) 0.167(2) Uani 1 1 d D . .
O27 O 0.0738(14) 0.9296(6) 0.0903(7) 0.139(10) Uiso 0.506(16) 1 d PDU G 1
O28 O 0.1446(11) 0.8657(11) 0.0920(10) 0.221(13) Uiso 0.506(16) 1 d PDU G 1
O29 O 0.0899(15) 0.8916(10) 0.0352(5) 0.191(12) Uiso 0.506(16) 1 d PDU G 1
O30 O 0.0251(11) 0.8617(10) 0.0794(11) 0.194(11) Uiso 0.506(16) 1 d PDU G 1
O27' O 0.0753(19) 0.8588(11) 0.1117(8) 0.242(14) Uiso 0.494(16) 1 d PDU G 2
O28' O 0.1181(18) 0.9263(8) 0.0871(10) 0.204(15) Uiso 0.494(16) 1 d PDU G 2
O29' O 0.1235(13) 0.8590(9) 0.0556(9) 0.190(11) Uiso 0.494(16) 1 d PDU G 2
O30' O 0.0204(10) 0.8838(11) 0.0537(9) 0.187(12) Uiso 0.494(16) 1 d PDU G 2
Cl9 Cl 0.7500 0.24727(18) 0.2500 0.102(2) Uani 1 2 d S . .
N1S N 0.4975(10) 0.0854(6) 0.1602(5) 0.159(6) Uiso 1 1 d . . .
C2S C 0.3944(14) 0.1250(9) 0.1254(8) 0.222(11) Uiso 1 1 d U . .
H2S1 H 0.3923 0.1542 0.1373 0.333 Uiso 1 1 calc R . .
H2S2 H 0.3559 0.1086 0.1283 0.333 Uiso 1 1 calc R . .
H2S3 H 0.3986 0.1282 0.0973 0.333 Uiso 1 1 calc R . .
C1S C 0.4515(13) 0.1000(8) 0.1462(7) 0.159(8) Uiso 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N25 2.122(10) . ?
Zn1 N19 2.118(14) . ?
Zn1 N2 2.134(13) . ?
Zn1 N26 2.159(11) . ?
Zn1 N20 2.210(11) . ?
Zn1 N1 2.237(11) . ?
Zn2 N6 2.110(12) . ?
Zn2 N23 2.136(11) . ?
Zn2 N3 2.166(12) . ?
Zn2 N24 2.176(12) . ?
Zn2 N5 2.242(11) . ?
Zn2 N4 2.245(11) . ?
Zn3 N10 2.088(12) . ?
Zn3 N7 2.126(12) . ?
Zn3 N21 2.130(11) . ?
Zn3 N22 2.194(11) . ?
Zn3 N8 2.251(11) . ?
Zn3 N9 2.285(10) . ?
Zn4 N14 2.104(14) . ?
Zn4 N11 2.108(15) . ?
Zn4 N29 2.124(11) . ?
Zn4 N30 2.174(12) . ?
Zn4 N12 2.206(13) . ?
Zn4 N13 2.253(12) . ?
Zn5 N18 2.096(13) . ?
Zn5 N27 2.122(14) . ?
Zn5 N16 2.188(14) . ?
Zn5 N15 2.215(12) . ?
Zn5 N28 2.213(13) . ?
Zn5 N17 2.269(13) . ?
N1 C8 1.290(17) . ?
N1 C1 1.412(14) . ?
N2 C13 1.346(16) . ?
N2 C9 1.365(18) . ?
N3 C14 1.309(15) . ?
N3 C18 1.397(16) . ?
N4 C19 1.230(16) . ?
N4 C20' 1.377(14) . ?
N4 C20 1.577(15) . ?
N5 C34 1.270(16) . ?
N5 C27 1.413(12) . ?
N6 C39 1.336(17) . ?
N6 C35 1.350(18) . ?
N7 C44 1.315(16) . ?
N7 C40 1.335(16) . ?
N8 C45 1.252(16) . ?
N8 C46 1.374(11) . ?
N8 C46' 1.538(13) . ?
N9 C60 1.290(17) . ?
N9 C53 1.384(14) . ?
N10 C65 1.297(17) . ?
N10 C61 1.327(19) . ?
N11 C66 1.299(19) . ?
N11 C70 1.37(2) . ?
N12 C71 1.261(19) . ?
N12 C72 1.378(14) . ?
N13 C86 1.286(16) . ?
N13 C79 1.373(13) . ?
N14 C91 1.320(18) . ?
N14 C87 1.371(18) . ?
N15 C96 1.316(18) . ?
N15 C92 1.366(18) . ?
N16 C97 1.271(19) . ?
N16 C98 1.453(14) . ?
N17 C112 1.309(16) . ?
N17 C105 1.403(14) . ?
N18 C117 1.321(17) . ?
N18 C113 1.349(18) . ?
N19 C118 1.338(17) . ?
N19 C122 1.381(18) . ?
N20 C123 1.258(16) . ?
N20 C124 1.413(14) . ?
N21 C144 1.316(15) . ?
N21 C148 1.372(17) . ?
N22 C149 1.286(17) . ?
N22 C150 1.445(16) . ?
N23 C131 1.337(16) . ?
N23 C135 1.354(17) . ?
N24 C136 1.285(17) . ?
N24 C137 1.377(15) . ?
N25 C191 1.308(15) . ?
N25 C195 1.367(15) . ?
N26 C196 1.257(16) . ?
N26 C197 1.46(2) . ?
N27 C170 1.332(18) . ?
N27 C174 1.41(2) . ?
N28 C175 1.281(19) . ?
N28 C176 1.43(2) . ?
N28 C276 1.47(2) . ?
N29 C161 1.315(15) . ?
N29 C157 1.315(15) . ?
N30 C162 1.253(15) . ?
N30 C163 1.453(19) . ?
C1 C2 1.3965 . ?
C1 C6 1.3965 . ?
C2 C3 1.3964 . ?
C2 H2 0.9500 . ?
C3 C4 1.4021 . ?
C3 H3 0.9500 . ?
C4 C5 1.4023 . ?
C4 C7 1.5072 . ?
C5 C6 1.3961 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.51(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.355(19) . ?
C10 C11 1.381(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.343(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(18) . ?
C12 C15 1.434(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(19) . ?
C16 C17 1.340(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.43(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.449(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3964 . ?
C20 C25 1.3966 . ?
C21 C22 1.3963 . ?
C21 H21 0.9500 . ?
C22 C23 1.4023 . ?
C22 H22 0.9500 . ?
C23 C24 1.4021 . ?
C23 C26 1.5072 . ?
C24 C25 1.3963 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20' C25' 1.3965 . ?
C20' C21' 1.3966 . ?
C21' C22' 1.3963 . ?
C21' H21' 0.9500 . ?
C22' C23' 1.4023 . ?
C22' H22' 0.9500 . ?
C23' C24' 1.4021 . ?
C23' C26' 1.5070 . ?
C24' C25' 1.3963 . ?
C24' H24' 0.9500 . ?
C25' H25' 0.9500 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 C32 1.3966 . ?
C27 C28 1.3967 . ?
C28 C29 1.3962 . ?
C28 H28 0.9500 . ?
C29 C30 1.4023 . ?
C29 H29 0.9500 . ?
C30 C31 1.4024 . ?
C30 C33 1.5070 . ?
C31 C32 1.3962 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.45(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(2) . ?
C36 C37 1.37(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.325(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.46(2) . ?
C38 C41 1.53(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.45(2) . ?
C42 C43 1.421(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.46(2) . ?
C45 H45 0.9500 . ?
C46 C51 1.3966 . ?
C46 C47 1.3967 . ?
C47 C48 1.3962 . ?
C47 H47 0.9500 . ?
C48 C49 1.4021 . ?
C48 H48 0.9500 . ?
C49 C50 1.4023 . ?
C49 C52 1.5071 . ?
C50 C51 1.3963 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C46' C51' 1.3966 . ?
C46' C47' 1.3966 . ?
C47' C48' 1.3962 . ?
C47' H47' 0.9500 . ?
C48' C49' 1.4023 . ?
C48' H48' 0.9500 . ?
C49' C50' 1.4021 . ?
C49' C52' 1.5071 . ?
C50' C51' 1.3963 . ?
C50' H50' 0.9500 . ?
C51' H51' 0.9500 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53 C54 1.3963 . ?
C53 C58 1.3965 . ?
C54 C55 1.3964 . ?
C54 H54 0.9500 . ?
C55 C56 1.4024 . ?
C55 H55 0.9500 . ?
C56 C57 1.4021 . ?
C56 C59 1.5071 . ?
C57 C58 1.3964 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.44(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.37(2) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.39(2) . ?
C64 C67 1.52(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.39(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.46(2) . ?
C68 C69 1.35(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.34(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.49(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.3963 . ?
C72 C77 1.3965 . ?
C73 C74 1.3964 . ?
C73 H73 0.9500 . ?
C74 C75 1.4021 . ?
C74 H74 0.9500 . ?
C75 C76 1.4022 . ?
C75 C78 1.5072 . ?
C76 C77 1.3963 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.3964 . ?
C79 C80 1.3965 . ?
C80 C81 1.3963 . ?
C80 H80 0.9500 . ?
C81 C82 1.4022 . ?
C81 H81 0.9500 . ?
C82 C83 1.4021 . ?
C82 C85 1.5071 . ?
C83 C84 1.3963 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.42(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(19) . ?
C88 C89 1.40(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.40(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.39(2) . ?
C90 C93 1.50(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.38(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.42(2) . ?
C94 C95 1.41(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.37(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.43(2) . ?
C97 H97 0.9500 . ?
C98 C103 1.3964 . ?
C98 C99 1.3966 . ?
C99 C100 1.3963 . ?
C99 H99 0.9500 . ?
C100 C101 1.4021 . ?
C100 H100 0.9500 . ?
C101 C102 1.4022 . ?
C101 C104 1.5072 . ?
C102 C103 1.3963 . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 C110 1.3963 . ?
C105 C106 1.3964 . ?
C106 C107 1.3963 . ?
C106 H106 0.9500 . ?
C107 C108 1.4023 . ?
C107 H107 0.9500 . ?
C108 C109 1.4022 . ?
C108 C111 1.5071 . ?
C109 C110 1.3963 . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.42(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.41(2) . ?
C114 C115 1.37(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.421(19) . ?
C115 H115 0.9500 . ?
C116 C117 1.414(19) . ?
C116 C119 1.49(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.353(18) . ?
C118 H118 0.9500 . ?
C119 C120 1.444(19) . ?
C120 C121 1.321(18) . ?
C120 H120 0.9500 . ?
C121 C122 1.362(18) . ?
C121 H121 0.9500 . ?
C122 C123 1.51(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.3965 . ?
C124 C129 1.3966 . ?
C125 C126 1.3964 . ?
C125 H125 0.9500 . ?
C126 C127 1.4022 . ?
C126 H126 0.9500 . ?
C127 C128 1.4022 . ?
C127 C130 1.5071 . ?
C128 C129 1.3963 . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.383(18) . ?
C131 H131 0.9500 . ?
C132 C133 1.395(19) . ?
C132 C145 1.430(19) 2_655 ?
C133 C134 1.40(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.367(19) . ?
C134 H134 0.9500 . ?
C135 C136 1.47(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.3964 . ?
C137 C142 1.3966 . ?
C138 C139 1.3965 . ?
C138 H138 0.9500 . ?
C139 C140 1.4022 . ?
C139 H139 0.9500 . ?
C140 C141 1.4021 . ?
C140 C143 1.5071 . ?
C141 C142 1.3963 . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 H14A 0.9800 . ?
C143 H14B 0.9800 . ?
C143 H14C 0.9800 . ?
C144 C145 1.406(19) . ?
C144 H144 0.9500 . ?
C145 C146 1.381(19) . ?
C145 C132 1.430(19) 2_655 ?
C146 C147 1.40(2) . ?
C146 H146 0.9500 . ?
C147 C148 1.35(2) . ?
C147 H147 0.9500 . ?
C148 C149 1.46(2) . ?
C149 H149 0.9500 . ?
C150 C155 1.3965 . ?
C150 C151 1.3967 . ?
C151 C152 1.3962 . ?
C151 H151 0.9500 . ?
C152 C153 1.4022 . ?
C152 H152 0.9500 . ?
C153 C154 1.4023 . ?
C153 C156 1.5072 . ?
C154 C155 1.3962 . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 H15C 0.9800 . ?
C157 C158 1.434(17) . ?
C157 H157 0.9500 . ?
C158 C159 1.364(17) . ?
C158 C192 1.442(17) 2_655 ?
C159 C160 1.353(18) . ?
C159 H159 0.9500 . ?
C160 C161 1.409(18) . ?
C160 H160 0.9500 . ?
C161 C162 1.471(19) . ?
C162 H162 0.9500 . ?
C163 C164 1.3964 . ?
C163 C168 1.3965 . ?
C164 C165 1.3963 . ?
C164 H164 0.9500 . ?
C165 C166 1.4022 . ?
C165 H165 0.9500 . ?
C166 C167 1.4023 . ?
C166 C169 1.5071 . ?
C167 C168 1.3964 . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?
C169 H16A 0.9800 . ?
C169 H16B 0.9800 . ?
C169 H16C 0.9800 . ?
C170 C171 1.363(19) . ?
C170 H170 0.9500 . ?
C171 C171 1.40(3) 2_655 ?
C171 C172 1.41(2) . ?
C172 C173 1.34(2) . ?
C172 H172 0.9500 . ?
C173 C174 1.30(2) . ?
C173 H173 0.9500 . ?
C174 C175 1.38(2) . ?
C175 H175 0.9500 . ?
C176 C181 1.3964 . ?
C176 C177 1.3967 . ?
C177 C178 1.3963 . ?
C177 H177 0.9500 . ?
C178 C179 1.4022 . ?
C178 H178 0.9500 . ?
C179 C180 1.4023 . ?
C179 C182 1.5071 . ?
C180 C181 1.3964 . ?
C180 H180 0.9500 . ?
C181 H181 0.9500 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C276 C277 1.3965 . ?
C276 C281 1.3965 . ?
C277 C278 1.3963 . ?
C277 H277 0.9500 . ?
C278 C279 1.4022 . ?
C278 H278 0.9500 . ?
C279 C280 1.4022 . ?
C279 C282 1.5072 . ?
C280 C281 1.3962 . ?
C280 H280 0.9500 . ?
C281 H281 0.9500 . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C191 C192 1.401(18) . ?
C191 H191 0.9500 . ?
C192 C193 1.403(18) . ?
C192 C158 1.442(17) 2_655 ?
C193 C194 1.359(19) . ?
C193 H193 0.9500 . ?
C194 C195 1.282(18) . ?
C194 H194 0.9500 . ?
C195 C196 1.54(2) . ?
C196 H196 0.9500 . ?
C203 C200 1.443(19) . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C197 C198 1.3900 . ?
C197 C202 1.3900 . ?
C198 C199 1.3900 . ?
C198 H198 0.9500 . ?
C199 C200 1.3900 . ?
C199 H199 0.9500 . ?
C200 C201 1.3900 . ?
C201 C202 1.3900 . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
Cl1 O3 1.377(12) . ?
Cl1 O1 1.400(14) . ?
Cl1 O2 1.451(16) . ?
Cl1 O4 1.466(16) . ?
Cl2 O5 1.403(14) . ?
Cl2 O6 1.405(10) . ?
Cl2 O8 1.419(12) . ?
Cl2 O7 1.484(13) . ?
Cl3 O10 1.350(12) . ?
Cl3 O10 1.350(12) 2_655 ?
Cl3 O9 1.443(15) . ?
Cl3 O9 1.443(15) 2_655 ?
Cl4 O12' 1.31(3) . ?
Cl4 O11 1.323(16) . ?
Cl4 O12 1.334(17) . ?
Cl4 O11' 1.36(3) . ?
Cl4 O13' 1.36(3) . ?
Cl4 O13 1.407(15) . ?
Cl4 O14 1.649(10) . ?
Cl5 O15 1.42(3) . ?
Cl5 O17 1.53(3) . ?
Cl5 O17' 1.542(16) . ?
Cl5 O16' 1.570(17) . ?
Cl5 O15' 1.573(17) . ?
Cl5 O18' 1.573(17) . ?
Cl5 O16 1.592(17) . ?
Cl5 O18 1.595(18) . ?
Cl6 O19 1.395(14) . ?
Cl6 O21' 1.397(16) . ?
Cl6 O19' 1.416(16) . ?
Cl6 O21 1.423(14) . ?
Cl6 O20' 1.427(16) . ?
Cl6 O20 1.436(14) . ?
Cl6 O22' 1.439(15) . ?
Cl6 O22 1.443(14) . ?
Cl7 O24 1.49(2) . ?
Cl7 O26' 1.582(18) . ?
Cl7 O23' 1.594(17) . ?
Cl7 O25' 1.601(19) . ?
Cl7 O25 1.602(19) . ?
Cl7 O23 1.603(19) . ?
Cl7 O26 1.606(19) . ?
Cl8 O29' 1.434(16) . ?
Cl8 O30 1.449(15) . ?
Cl8 O27 1.451(14) . ?
Cl8 O29 1.457(15) . ?
Cl8 O30' 1.468(15) . ?
Cl8 O27' 1.468(16) . ?
Cl8 O28 1.477(16) . ?
Cl8 O28' 1.477(16) . ?
N1S C1S 1.13(3) . ?
C2S C1S 1.53(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

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
N25 Zn1 N19 97.3(5) . . ?
N25 Zn1 N2 92.7(4) . . ?
N19 Zn1 N2 166.2(5) . . ?
N25 Zn1 N26 76.8(5) . . ?
N19 Zn1 N26 93.2(4) . . ?
N2 Zn1 N26 98.4(5) . . ?
N25 Zn1 N20 175.1(5) . . ?
N19 Zn1 N20 77.8(5) . . ?
N2 Zn1 N20 91.9(5) . . ?
N26 Zn1 N20 104.1(5) . . ?
N25 Zn1 N1 97.8(5) . . ?
N19 Zn1 N1 91.4(5) . . ?
N2 Zn1 N1 77.8(6) . . ?
N26 Zn1 N1 173.3(5) . . ?
N20 Zn1 N1 81.7(4) . . ?
N6 Zn2 N23 93.3(5) . . ?
N6 Zn2 N3 164.4(5) . . ?
N23 Zn2 N3 95.1(5) . . ?
N6 Zn2 N24 102.8(5) . . ?
N23 Zn2 N24 77.5(6) . . ?
N3 Zn2 N24 91.9(4) . . ?
N6 Zn2 N5 75.1(5) . . ?
N23 Zn2 N5 96.6(5) . . ?
N3 Zn2 N5 90.9(4) . . ?
N24 Zn2 N5 173.7(5) . . ?
N6 Zn2 N4 95.6(5) . . ?
N23 Zn2 N4 171.1(5) . . ?
N3 Zn2 N4 76.1(5) . . ?
N24 Zn2 N4 101.0(5) . . ?
N5 Zn2 N4 85.2(4) . . ?
N10 Zn3 N7 158.5(6) . . ?
N10 Zn3 N21 96.7(4) . . ?
N7 Zn3 N21 98.5(5) . . ?
N10 Zn3 N22 101.1(6) . . ?
N7 Zn3 N22 97.0(5) . . ?
N21 Zn3 N22 77.4(5) . . ?
N10 Zn3 N8 90.1(5) . . ?
N7 Zn3 N8 74.6(5) . . ?
N21 Zn3 N8 173.1(5) . . ?
N22 Zn3 N8 102.7(5) . . ?
N10 Zn3 N9 74.3(6) . . ?
N7 Zn3 N9 88.7(5) . . ?
N21 Zn3 N9 97.3(5) . . ?
N22 Zn3 N9 172.7(5) . . ?
N8 Zn3 N9 83.2(4) . . ?
N14 Zn4 N11 163.4(5) . . ?
N14 Zn4 N29 91.9(4) . . ?
N11 Zn4 N29 98.2(5) . . ?
N14 Zn4 N30 101.5(6) . . ?
N11 Zn4 N30 93.6(5) . . ?
N29 Zn4 N30 76.8(5) . . ?
N14 Zn4 N12 92.1(5) . . ?
N11 Zn4 N12 78.2(6) . . ?
N29 Zn4 N12 175.8(5) . . ?
N30 Zn4 N12 101.0(5) . . ?
N14 Zn4 N13 76.7(5) . . ?
N11 Zn4 N13 88.7(5) . . ?
N29 Zn4 N13 99.4(5) . . ?
N30 Zn4 N13 175.8(5) . . ?
N12 Zn4 N13 82.9(4) . . ?
N18 Zn5 N27 92.7(4) . . ?
N18 Zn5 N16 94.7(5) . . ?
N27 Zn5 N16 172.1(5) . . ?
N18 Zn5 N15 163.5(6) . . ?
N27 Zn5 N15 98.1(5) . . ?
N16 Zn5 N15 74.0(6) . . ?
N18 Zn5 N28 100.8(6) . . ?
N27 Zn5 N28 76.9(7) . . ?
N16 Zn5 N28 104.1(6) . . ?
N15 Zn5 N28 93.7(5) . . ?
N18 Zn5 N17 76.0(6) . . ?
N27 Zn5 N17 97.9(6) . . ?
N16 Zn5 N17 81.6(5) . . ?
N15 Zn5 N17 90.2(5) . . ?
N28 Zn5 N17 173.9(5) . . ?
C8 N1 C1 120.6(12) . . ?
C8 N1 Zn1 109.9(11) . . ?
C1 N1 Zn1 125.7(10) . . ?
C13 N2 C9 117.3(14) . . ?
C13 N2 Zn1 128.7(10) . . ?
C9 N2 Zn1 113.8(12) . . ?
C14 N3 C18 119.9(13) . . ?
C14 N3 Zn2 128.3(11) . . ?
C18 N3 Zn2 110.6(11) . . ?
C19 N4 C20' 124.1(12) . . ?
C19 N4 C20 118.4(12) . . ?
C20' N4 C20 26.0(3) . . ?
C19 N4 Zn2 113.0(11) . . ?
C20' N4 Zn2 122.9(9) . . ?
C20 N4 Zn2 121.9(7) . . ?
C34 N5 C27 119.8(13) . . ?
C34 N5 Zn2 110.5(10) . . ?
C27 N5 Zn2 126.8(9) . . ?
C39 N6 C35 119.8(13) . . ?
C39 N6 Zn2 123.1(12) . . ?
C35 N6 Zn2 117.1(11) . . ?
C44 N7 C40 117.9(13) . . ?
C44 N7 Zn3 114.1(10) . . ?
C40 N7 Zn3 125.3(10) . . ?
C45 N8 C46 111.3(14) . . ?
C45 N8 C46' 127.8(13) . . ?
C46 N8 C46' 18.70(19) . . ?
C45 N8 Zn3 111.5(11) . . ?
C46 N8 Zn3 132.2(10) . . ?
C46' N8 Zn3 119.7(9) . . ?
C60 N9 C53 122.7(12) . . ?
C60 N9 Zn3 107.6(11) . . ?
C53 N9 Zn3 127.4(9) . . ?
C65 N10 C61 114.2(16) . . ?
C65 N10 Zn3 125.2(13) . . ?
C61 N10 Zn3 120.0(14) . . ?
C66 N11 C70 114.1(17) . . ?
C66 N11 Zn4 130.6(11) . . ?
C70 N11 Zn4 114.9(14) . . ?
C71 N12 C72 122.9(14) . . ?
C71 N12 Zn4 109.1(12) . . ?
C72 N12 Zn4 126.5(10) . . ?
C86 N13 C79 124.1(13) . . ?
C86 N13 Zn4 109.0(11) . . ?
C79 N13 Zn4 123.9(10) . . ?
C91 N14 C87 116.7(15) . . ?
C91 N14 Zn4 129.1(11) . . ?
C87 N14 Zn4 114.1(11) . . ?
C96 N15 C92 122.9(15) . . ?
C96 N15 Zn5 111.6(12) . . ?
C92 N15 Zn5 124.2(12) . . ?
C97 N16 C98 119.8(16) . . ?
C97 N16 Zn5 115.2(12) . . ?
C98 N16 Zn5 121.1(10) . . ?
C112 N17 C105 123.5(13) . . ?
C112 N17 Zn5 109.1(10) . . ?
C105 N17 Zn5 125.4(9) . . ?
C117 N18 C113 116.5(14) . . ?
C117 N18 Zn5 127.7(12) . . ?
C113 N18 Zn5 115.3(11) . . ?
C118 N19 C122 114.6(14) . . ?
C118 N19 Zn1 130.5(10) . . ?
C122 N19 Zn1 113.9(10) . . ?
C123 N20 C124 119.9(12) . . ?
C123 N20 Zn1 111.6(11) . . ?
C124 N20 Zn1 126.1(10) . . ?
C144 N21 C148 118.9(13) . . ?
C144 N21 Zn3 129.1(10) . . ?
C148 N21 Zn3 112.0(11) . . ?
C149 N22 C150 116.5(13) . . ?
C149 N22 Zn3 113.2(11) . . ?
C150 N22 Zn3 130.2(10) . . ?
C131 N23 C135 118.3(12) . . ?
C131 N23 Zn2 128.2(11) . . ?
C135 N23 Zn2 113.5(11) . . ?
C136 N24 C137 115.1(15) . . ?
C136 N24 Zn2 112.7(11) . . ?
C137 N24 Zn2 130.9(11) . . ?
C191 N25 C195 116.7(10) . . ?
C191 N25 Zn1 126.1(10) . . ?
C195 N25 Zn1 117.1(11) . . ?
C196 N26 C197 115.4(17) . . ?
C196 N26 Zn1 114.6(10) . . ?
C197 N26 Zn1 129.2(15) . . ?
C170 N27 C174 116.3(17) . . ?
C170 N27 Zn5 127.9(14) . . ?
C174 N27 Zn5 115.8(14) . . ?
C175 N28 C176 118.1(19) . . ?
C175 N28 C276 119.6(19) . . ?
C176 N28 C276 28.1(4) . . ?
C175 N28 Zn5 107.7(13) . . ?
C176 N28 Zn5 132.1(15) . . ?
C276 N28 Zn5 129.8(14) . . ?
C161 N29 C157 121.3(12) . . ?
C161 N29 Zn4 113.2(10) . . ?
C157 N29 Zn4 125.4(9) . . ?
C162 N30 C163 117.4(14) . . ?
C162 N30 Zn4 113.4(10) . . ?
C163 N30 Zn4 127.9(12) . . ?
C2 C1 C6 119.4 . . ?
C2 C1 N1 116.8(8) . . ?
C6 C1 N1 123.6(8) . . ?
C3 C2 C1 120.1 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.1 . . ?
C3 C4 C7 121.0 . . ?
C5 C4 C7 120.9 . . ?
C6 C5 C4 121.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.1 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 120.0(16) . . ?
N1 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 N2 122.8(16) . . ?
C10 C9 C8 121.7(16) . . ?
N2 C9 C8 115.3(16) . . ?
C9 C10 C11 116.6(15) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.7 . . ?
C12 C11 C10 122.9(16) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 117.2(16) . . ?
C11 C12 C15 123.2(15) . . ?
C13 C12 C15 119.5(14) . . ?
N2 C13 C12 122.8(15) . . ?
N2 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N3 C14 C15 125.7(14) . . ?
N3 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C14 C15 C16 115.3(14) . . ?
C14 C15 C12 123.3(14) . . ?
C16 C15 C12 121.3(13) . . ?
C17 C16 C15 119.4(15) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 123.1(15) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
N3 C18 C17 116.6(14) . . ?
N3 C18 C19 118.2(14) . . ?
C17 C18 C19 125.2(14) . . ?
N4 C19 C18 119.5(14) . . ?
N4 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C25 119.4 . . ?
C21 C20 N4 119.5(5) . . ?
C25 C20 N4 121.0(5) . . ?
C22 C21 C20 120.1 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.1 . . ?
C24 C23 C26 120.9 . . ?
C22 C23 C26 121.0 . . ?
C25 C24 C23 121.1 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 120.1 . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
N4 C20' C25' 114.6(5) . . ?
N4 C20' C21' 124.4(5) . . ?
C25' C20' C21' 119.4 . . ?
C22' C21' C20' 120.1 . . ?
C22' C21' H21' 119.9 . . ?
C20' C21' H21' 119.9 . . ?
C21' C22' C23' 121.1 . . ?
C21' C22' H22' 119.5 . . ?
C23' C22' H22' 119.5 . . ?
C24' C23' C22' 118.1 . . ?
C24' C23' C26' 120.9 . . ?
C22' C23' C26' 120.9 . . ?
C25' C24' C23' 121.1 . . ?
C25' C24' H24' 119.5 . . ?
C23' C24' H24' 119.5 . . ?
C24' C25' C20' 120.1 . . ?
C24' C25' H25' 119.9 . . ?
C20' C25' H25' 119.9 . . ?
C23' C26' H26D 109.5 . . ?
C23' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C32 C27 C28 119.4 . . ?
C32 C27 N5 123.1(6) . . ?
C28 C27 N5 117.2(6) . . ?
C29 C28 C27 120.1 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.1 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.1 . . ?
C29 C30 C33 121.0 . . ?
C31 C30 C33 121.0 . . ?
C32 C31 C30 121.1 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 120.1 . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 121.5(16) . . ?
N5 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
N6 C35 C36 121.4(15) . . ?
N6 C35 C34 113.0(15) . . ?
C36 C35 C34 125.6(18) . . ?
C37 C36 C35 119.1(17) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 121.1(16) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 118.7(16) . . ?
C37 C38 C41 124.5(15) . . ?
C39 C38 C41 116.6(15) . . ?
N6 C39 C38 119.8(15) . . ?
N6 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N7 C40 C41 121.8(14) . . ?
N7 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C42 121.6(15) . . ?
C40 C41 C38 124.9(15) . . ?
C42 C41 C38 113.6(14) . . ?
C43 C42 C41 114.0(14) . . ?
C43 C42 H42 123.0 . . ?
C41 C42 H42 123.0 . . ?
C44 C43 C42 118.7(14) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
N7 C44 C43 125.9(14) . . ?
N7 C44 C45 116.2(15) . . ?
C43 C44 C45 117.8(16) . . ?
N8 C45 C44 119.2(16) . . ?
N8 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N8 C46 C51 111.1(7) . . ?
N8 C46 C47 129.5(7) . . ?
C51 C46 C47 119.4 . . ?
C48 C47 C46 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.1 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 118.1 . . ?
C48 C49 C52 121.0 . . ?
C50 C49 C52 120.9 . . ?
C51 C50 C49 121.1 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C46 120.1 . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C51' C46' C47' 119.4 . . ?
C51' C46' N8 124.9(6) . . ?
C47' C46' N8 115.6(6) . . ?
C48' C47' C46' 120.1 . . ?
C48' C47' H47' 119.9 . . ?
C46' C47' H47' 119.9 . . ?
C47' C48' C49' 121.1 . . ?
C47' C48' H48' 119.5 . . ?
C49' C48' H48' 119.5 . . ?
C50' C49' C48' 118.1 . . ?
C50' C49' C52' 121.0 . . ?
C48' C49' C52' 120.9 . . ?
C51' C50' C49' 121.1 . . ?
C51' C50' H50' 119.4 . . ?
C49' C50' H50' 119.4 . . ?
C50' C51' C46' 120.1 . . ?
C50' C51' H51' 119.9 . . ?
C46' C51' H51' 119.9 . . ?
C49' C52' H52D 109.5 . . ?
C49' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C49' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
N9 C53 C54 119.3(6) . . ?
N9 C53 C58 121.0(6) . . ?
C54 C53 C58 119.4 . . ?
C53 C54 C55 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 121.1 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 118.1 . . ?
C57 C56 C59 121.0 . . ?
C55 C56 C59 120.9 . . ?
C58 C57 C56 121.1 . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 120.1 . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 C61 124.2(17) . . ?
N9 C60 H60 117.9 . . ?
C61 C60 H60 117.9 . . ?
N10 C61 C62 125.3(19) . . ?
N10 C61 C60 111.1(18) . . ?
C62 C61 C60 123.6(19) . . ?
C61 C62 C63 116.8(19) . . ?
C61 C62 H62 121.6 . . ?
C63 C62 H62 121.6 . . ?
C64 C63 C62 120.6(18) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 114.1(18) . . ?
C63 C64 C67 122.7(17) . . ?
C65 C64 C67 123.1(16) . . ?
N10 C65 C64 128.8(16) . . ?
N10 C65 H65 115.6 . . ?
C64 C65 H65 115.6 . . ?
N11 C66 C67 127.1(16) . . ?
N11 C66 H66 116.4 . . ?
C67 C66 H66 116.4 . . ?
C66 C67 C68 116.2(18) . . ?
C66 C67 C64 122.8(16) . . ?
C68 C67 C64 121.0(17) . . ?
C69 C68 C67 115.7(19) . . ?
C69 C68 H68 122.2 . . ?
C67 C68 H68 122.2 . . ?
C70 C69 C68 122(2) . . ?
C70 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C69 C70 N11 124.2(19) . . ?
C69 C70 C71 124(2) . . ?
N11 C70 C71 112.0(18) . . ?
N12 C71 C70 124.2(17) . . ?
N12 C71 H71 117.9 . . ?
C70 C71 H71 117.9 . . ?
N12 C72 C73 119.6(6) . . ?
N12 C72 C77 121.0(6) . . ?
C73 C72 C77 119.4 . . ?
C72 C73 C74 120.1 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 121.1 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 118.1 . . ?
C74 C75 C78 120.9 . . ?
C76 C75 C78 121.0 . . ?
C77 C76 C75 121.1 . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C72 120.1 . . ?
C76 C77 H77 119.9 . . ?
C72 C77 H77 119.9 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C79 C84 120.5(6) . . ?
N13 C79 C80 119.9(6) . . ?
C84 C79 C80 119.4 . . ?
C81 C80 C79 120.1 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 121.1 . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C83 C82 C81 118.1 . . ?
C83 C82 C85 120.9 . . ?
C81 C82 C85 121.0 . . ?
C84 C83 C82 121.1 . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C79 120.1 . . ?
C83 C84 H84 119.9 . . ?
C79 C84 H84 119.9 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N13 C86 C87 121.9(16) . . ?
N13 C86 H86 119.1 . . ?
C87 C86 H86 119.1 . . ?
N14 C87 C88 122.2(16) . . ?
N14 C87 C86 116.0(16) . . ?
C88 C87 C86 121.5(17) . . ?
C87 C88 C89 121.9(16) . . ?
C87 C88 H88 119.1 . . ?
C89 C88 H88 119.1 . . ?
C88 C89 C90 114.7(17) . . ?
C88 C89 H89 122.7 . . ?
C90 C89 H89 122.7 . . ?
C91 C90 C89 120.7(18) . . ?
C91 C90 C93 120.2(17) . . ?
C89 C90 C93 119.1(18) . . ?
N14 C91 C90 123.8(16) . . ?
N14 C91 H91 118.1 . . ?
C90 C91 H91 118.1 . . ?
N15 C92 C93 120.3(16) . . ?
N15 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C92 C93 C94 119.2(16) . . ?
C92 C93 C90 123.1(17) . . ?
C94 C93 C90 117.8(15) . . ?
C95 C94 C93 116.3(17) . . ?
C95 C94 H94 121.9 . . ?
C93 C94 H94 121.9 . . ?
C96 C95 C94 122.8(19) . . ?
C96 C95 H95 118.6 . . ?
C94 C95 H95 118.6 . . ?
N15 C96 C95 118.5(18) . . ?
N15 C96 C97 118.7(17) . . ?
C95 C96 C97 122.7(19) . . ?
N16 C97 C96 117.5(18) . . ?
N16 C97 H97 121.2 . . ?
C96 C97 H97 121.2 . . ?
C103 C98 C99 119.4 . . ?
C103 C98 N16 118.9(7) . . ?
C99 C98 N16 121.6(8) . . ?
C100 C99 C98 120.1 . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C101 121.1 . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C102 118.1 . . ?
C100 C101 C104 120.9 . . ?
C102 C101 C104 120.9 . . ?
C103 C102 C101 121.1 . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C102 C103 C98 120.1 . . ?
C102 C103 H103 119.9 . . ?
C98 C103 H103 119.9 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C101 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C110 C105 C106 119.4 . . ?
C110 C105 N17 120.5(6) . . ?
C106 C105 N17 120.0(6) . . ?
C107 C106 C105 120.1 . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C108 121.1 . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C109 C108 C107 118.1 . . ?
C109 C108 C111 120.9 . . ?
C107 C108 C111 121.0 . . ?
C110 C109 C108 121.1 . . ?
C110 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C109 C110 C105 120.1 . . ?
C109 C110 H110 119.9 . . ?
C105 C110 H110 119.9 . . ?
C108 C111 H11A 109.5 . . ?
C108 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C108 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N17 C112 C113 120.2(15) . . ?
N17 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
N18 C113 C114 123.4(15) . . ?
N18 C113 C112 116.8(15) . . ?
C114 C113 C112 119.8(17) . . ?
C115 C114 C113 118.9(16) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 119.3(14) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C117 C116 C115 116.2(14) . . ?
C117 C116 C119 120.8(14) . . ?
C115 C116 C119 123.0(13) . . ?
N18 C117 C116 125.6(15) . . ?
N18 C117 H117 117.2 . . ?
C116 C117 H117 117.2 . . ?
N19 C118 C119 125.5(14) . . ?
N19 C118 H118 117.2 . . ?
C119 C118 H118 117.2 . . ?
C118 C119 C120 117.0(15) . . ?
C118 C119 C116 120.4(14) . . ?
C120 C119 C116 122.3(14) . . ?
C121 C120 C119 118.9(15) . . ?
C121 C120 H120 120.5 . . ?
C119 C120 H120 120.5 . . ?
C120 C121 C122 120.1(16) . . ?
C120 C121 H121 119.9 . . ?
C122 C121 H121 119.9 . . ?
C121 C122 N19 123.8(15) . . ?
C121 C122 C123 121.9(16) . . ?
N19 C122 C123 114.1(15) . . ?
N20 C123 C122 120.3(15) . . ?
N20 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C125 C124 C129 119.4 . . ?
C125 C124 N20 118.3(10) . . ?
C129 C124 N20 120.2(10) . . ?
C126 C125 C124 120.1 . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C127 121.1 . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C128 C127 C126 118.1 . . ?
C128 C127 C130 120.9 . . ?
C126 C127 C130 120.9 . . ?
C129 C128 C127 121.1 . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C128 C129 C124 120.1 . . ?
C128 C129 H129 119.9 . . ?
C124 C129 H129 119.9 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N23 C131 C132 124.7(14) . . ?
N23 C131 H131 117.6 . . ?
C132 C131 H131 117.6 . . ?
C131 C132 C133 116.7(14) . . ?
C131 C132 C145 122.7(15) . 2_655 ?
C133 C132 C145 120.5(14) . 2_655 ?
C132 C133 C134 118.6(15) . . ?
C132 C133 H133 120.7 . . ?
C134 C133 H133 120.7 . . ?
C135 C134 C133 120.6(16) . . ?
C135 C134 H134 119.7 . . ?
C133 C134 H134 119.7 . . ?
N23 C135 C134 120.7(15) . . ?
N23 C135 C136 116.0(15) . . ?
C134 C135 C136 123.2(17) . . ?
N24 C136 C135 119.7(16) . . ?
N24 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
N24 C137 C138 115.4(13) . . ?
N24 C137 C142 125.2(13) . . ?
C138 C137 C142 119.4 . . ?
C137 C138 C139 120.1 . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C138 C139 C140 121.1 . . ?
C138 C139 H139 119.5 . . ?
C140 C139 H139 119.5 . . ?
C141 C140 C139 118.1 . . ?
C141 C140 C143 121.0 . . ?
C139 C140 C143 120.9 . . ?
C142 C141 C140 121.1 . . ?
C142 C141 H141 119.5 . . ?
C140 C141 H141 119.5 . . ?
C141 C142 C137 120.1 . . ?
C141 C142 H142 119.9 . . ?
C137 C142 H142 119.9 . . ?
C140 C143 H14A 109.5 . . ?
C140 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C140 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
N21 C144 C145 123.3(13) . . ?
N21 C144 H144 118.4 . . ?
C145 C144 H144 118.4 . . ?
C146 C145 C144 118.1(15) . . ?
C146 C145 C132 121.9(14) . 2_655 ?
C144 C145 C132 119.9(13) . 2_655 ?
C145 C146 C147 117.6(15) . . ?
C145 C146 H146 121.2 . . ?
C147 C146 H146 121.2 . . ?
C148 C147 C146 121.8(15) . . ?
C148 C147 H147 119.1 . . ?
C146 C147 H147 119.1 . . ?
C147 C148 N21 120.3(15) . . ?
C147 C148 C149 121.4(16) . . ?
N21 C148 C149 118.0(14) . . ?
N22 C149 C148 117.9(15) . . ?
N22 C149 H149 121.0 . . ?
C148 C149 H149 121.0 . . ?
C155 C150 C151 119.4 . . ?
C155 C150 N22 118.6(12) . . ?
C151 C150 N22 121.8(12) . . ?
C152 C151 C150 120.1 . . ?
C152 C151 H151 119.9 . . ?
C150 C151 H151 119.9 . . ?
C151 C152 C153 121.1 . . ?
C151 C152 H152 119.5 . . ?
C153 C152 H152 119.5 . . ?
C152 C153 C154 118.1 . . ?
C152 C153 C156 120.9 . . ?
C154 C153 C156 120.9 . . ?
C155 C154 C153 121.1 . . ?
C155 C154 H154 119.5 . . ?
C153 C154 H154 119.5 . . ?
C154 C155 C150 120.1 . . ?
C154 C155 H155 119.9 . . ?
C150 C155 H155 119.9 . . ?
C153 C156 H15A 109.5 . . ?
C153 C156 H15B 109.5 . . ?
H15A C156 H15B 109.5 . . ?
C153 C156 H15C 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
N29 C157 C158 121.3(12) . . ?
N29 C157 H157 119.3 . . ?
C158 C157 H157 119.3 . . ?
C159 C158 C157 116.5(13) . . ?
C159 C158 C192 123.6(12) . 2_655 ?
C157 C158 C192 119.9(12) . 2_655 ?
C160 C159 C158 121.6(13) . . ?
C160 C159 H159 119.2 . . ?
C158 C159 H159 119.2 . . ?
C159 C160 C161 118.7(12) . . ?
C159 C160 H160 120.7 . . ?
C161 C160 H160 120.7 . . ?
N29 C161 C160 120.5(13) . . ?
N29 C161 C162 117.6(13) . . ?
C160 C161 C162 121.8(13) . . ?
N30 C162 C161 117.6(13) . . ?
N30 C162 H162 121.2 . . ?
C161 C162 H162 121.2 . . ?
C164 C163 C168 119.4 . . ?
C164 C163 N30 123.2(16) . . ?
C168 C163 N30 117.4(16) . . ?
C165 C164 C163 120.1 . . ?
C165 C164 H164 119.9 . . ?
C163 C164 H164 119.9 . . ?
C164 C165 C166 121.1 . . ?
C164 C165 H165 119.5 . . ?
C166 C165 H165 119.5 . . ?
C165 C166 C167 118.1 . . ?
C165 C166 C169 120.9 . . ?
C167 C166 C169 120.9 . . ?
C168 C167 C166 121.1 . . ?
C168 C167 H167 119.5 . . ?
C166 C167 H167 119.5 . . ?
C167 C168 C163 120.1 . . ?
C167 C168 H168 119.9 . . ?
C163 C168 H168 119.9 . . ?
C166 C169 H16A 109.5 . . ?
C166 C169 H16B 109.5 . . ?
H16A C169 H16B 109.5 . . ?
C166 C169 H16C 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
N27 C170 C171 126.0(18) . . ?
N27 C170 H170 117.0 . . ?
C171 C170 H170 117.0 . . ?
C170 C171 C171 124.3(11) . 2_655 ?
C170 C171 C172 111.7(17) . . ?
C171 C171 C172 123.8(11) 2_655 . ?
C173 C172 C171 125.4(19) . . ?
C173 C172 H172 117.3 . . ?
C171 C172 H172 117.3 . . ?
C174 C173 C172 118(2) . . ?
C174 C173 H173 121.0 . . ?
C172 C173 H173 121.0 . . ?
C173 C174 C175 128(2) . . ?
C173 C174 N27 122(2) . . ?
C175 C174 N27 110(2) . . ?
N28 C175 C174 129(2) . . ?
N28 C175 H175 115.3 . . ?
C174 C175 H175 115.3 . . ?
C181 C176 C177 119.4 . . ?
C181 C176 N28 112.3(17) . . ?
C177 C176 N28 127.0(17) . . ?
C178 C177 C176 120.1 . . ?
C178 C177 H177 119.9 . . ?
C176 C177 H177 119.9 . . ?
C177 C178 C179 121.1 . . ?
C177 C178 H178 119.4 . . ?
C179 C178 H178 119.4 . . ?
C178 C179 C180 118.1 . . ?
C178 C179 C182 121.0 . . ?
C180 C179 C182 120.9 . . ?
C181 C180 C179 121.1 . . ?
C181 C180 H180 119.5 . . ?
C179 C180 H180 119.5 . . ?
C180 C181 C176 120.1 . . ?
C180 C181 H181 119.9 . . ?
C176 C181 H181 119.9 . . ?
C179 C182 H18A 109.5 . . ?
C179 C182 H18B 109.5 . . ?
H18A C182 H18B 109.5 . . ?
C179 C182 H18C 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C277 C276 C281 119.4 . . ?
C277 C276 N28 117.8(16) . . ?
C281 C276 N28 122.7(16) . . ?
C278 C277 C276 120.1 . . ?
C278 C277 H277 119.9 . . ?
C276 C277 H277 119.9 . . ?
C277 C278 C279 121.1 . . ?
C277 C278 H278 119.5 . . ?
C279 C278 H278 119.5 . . ?
C278 C279 C280 118.1 . . ?
C278 C279 C282 120.9 . . ?
C280 C279 C282 120.9 . . ?
C281 C280 C279 121.1 . . ?
C281 C280 H280 119.5 . . ?
C279 C280 H280 119.5 . . ?
C280 C281 C276 120.1 . . ?
C280 C281 H281 119.9 . . ?
C276 C281 H281 119.9 . . ?
C279 C282 H28A 109.5 . . ?
C279 C282 H28B 109.5 . . ?
H28A C282 H28B 109.5 . . ?
C279 C282 H28C 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
N25 C191 C192 124.8(12) . . ?
N25 C191 H191 117.6 . . ?
C192 C191 H191 117.6 . . ?
C193 C192 C191 111.5(13) . . ?
C193 C192 C158 125.6(12) . 2_655 ?
C191 C192 C158 122.9(12) . 2_655 ?
C194 C193 C192 125.3(14) . . ?
C194 C193 H193 117.3 . . ?
C192 C193 H193 117.3 . . ?
C195 C194 C193 115.6(13) . . ?
C195 C194 H194 122.2 . . ?
C193 C194 H194 122.2 . . ?
C194 C195 N25 125.8(14) . . ?
C194 C195 C196 123.4(13) . . ?
N25 C195 C196 110.8(13) . . ?
N26 C196 C195 119.9(12) . . ?
N26 C196 H196 120.1 . . ?
C195 C196 H196 120.1 . . ?
C200 C203 H20A 109.5 . . ?
C200 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C200 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C198 C197 C202 120.0 . . ?
C198 C197 N26 121(2) . . ?
C202 C197 N26 119(2) . . ?
C197 C198 C199 120.0 . . ?
C197 C198 H198 120.0 . . ?
C199 C198 H198 120.0 . . ?
C200 C199 C198 120.0 . . ?
C200 C199 H199 120.0 . . ?
C198 C199 H199 120.0 . . ?
C199 C200 C201 120.0 . . ?
C199 C200 C203 120.0(8) . . ?
C201 C200 C203 119.6(8) . . ?
C200 C201 C202 120.0 . . ?
C200 C201 H201 120.0 . . ?
C202 C201 H201 120.0 . . ?
C201 C202 C197 120.0 . . ?
C201 C202 H202 120.0 . . ?
C197 C202 H202 120.0 . . ?
O3 Cl1 O1 114.5(9) . . ?
O3 Cl1 O2 109.5(9) . . ?
O1 Cl1 O2 108.8(9) . . ?
O3 Cl1 O4 104.4(9) . . ?
O1 Cl1 O4 105.0(10) . . ?
O2 Cl1 O4 114.7(10) . . ?
O5 Cl2 O6 107.9(8) . . ?
O5 Cl2 O8 110.2(9) . . ?
O6 Cl2 O8 111.7(7) . . ?
O5 Cl2 O7 110.6(8) . . ?
O6 Cl2 O7 107.6(8) . . ?
O8 Cl2 O7 108.8(7) . . ?
O10 Cl3 O10 112.7(14) . 2_655 ?
O10 Cl3 O9 108.4(9) . . ?
O10 Cl3 O9 108.8(8) 2_655 . ?
O10 Cl3 O9 108.8(8) . 2_655 ?
O10 Cl3 O9 108.4(9) 2_655 2_655 ?
O9 Cl3 O9 109.7(15) . 2_655 ?
O12' Cl4 O11 149(2) . . ?
O12' Cl4 O12 73.8(19) . . ?
O11 Cl4 O12 120.0(11) . . ?
O12' Cl4 O11' 112(2) . . ?
O11 Cl4 O11' 84.4(18) . . ?
O12 Cl4 O11' 38.3(18) . . ?
O12' Cl4 O13' 120(2) . . ?
O11 Cl4 O13' 41.7(17) . . ?
O12 Cl4 O13' 161.4(19) . . ?
O11' Cl4 O13' 125(2) . . ?
O12' Cl4 O13 41.3(19) . . ?
O11 Cl4 O13 117.4(10) . . ?
O12 Cl4 O13 115.1(10) . . ?
O11' Cl4 O13 152.9(18) . . ?
O13' Cl4 O13 79.5(17) . . ?
O12' Cl4 O14 104(2) . . ?
O11 Cl4 O14 100.4(9) . . ?
O12 Cl4 O14 100.8(9) . . ?
O11' Cl4 O14 95.3(18) . . ?
O13' Cl4 O14 88.4(18) . . ?
O13 Cl4 O14 96.2(7) . . ?
O15 Cl5 O17 129(2) . . ?
O15 Cl5 O17' 123(3) . . ?
O17 Cl5 O17' 99(2) . . ?
O15 Cl5 O16' 76(2) . . ?
O17 Cl5 O16' 65.8(16) . . ?
O17' Cl5 O16' 104.1(17) . . ?
O15 Cl5 O15' 21(3) . . ?
O17 Cl5 O15' 141(2) . . ?
O17' Cl5 O15' 119(2) . . ?
O16' Cl5 O15' 97(2) . . ?
O15 Cl5 O18' 106(3) . . ?
O17 Cl5 O18' 75(2) . . ?
O17' Cl5 O18' 116(2) . . ?
O16' Cl5 O18' 127(2) . . ?
O15' Cl5 O18' 92(2) . . ?
O15 Cl5 O16 104(2) . . ?
O17 Cl5 O16 101.1(18) . . ?
O17' Cl5 O16 92.3(19) . . ?
O16' Cl5 O16 160.2(17) . . ?
O15' Cl5 O16 84(2) . . ?
O18' Cl5 O16 33.1(19) . . ?
O15 Cl5 O18 94(3) . . ?
O17 Cl5 O18 113.5(19) . . ?
O17' Cl5 O18 32.9(17) . . ?
O16' Cl5 O18 83(2) . . ?
O15' Cl5 O18 98(3) . . ?
O18' Cl5 O18 147(2) . . ?
O16 Cl5 O18 116.4(18) . . ?
O19 Cl6 O21' 152(2) . . ?
O19 Cl6 O19' 37.0(16) . . ?
O21' Cl6 O19' 123(2) . . ?
O19 Cl6 O21 116.7(16) . . ?
O21' Cl6 O21 37.5(17) . . ?
O19' Cl6 O21 102(2) . . ?
O19 Cl6 O20' 70(2) . . ?
O21' Cl6 O20' 112(2) . . ?
O19' Cl6 O20' 105(3) . . ?
O21 Cl6 O20' 92(2) . . ?
O19 Cl6 O20 101.7(15) . . ?
O21' Cl6 O20 101.1(19) . . ?
O19' Cl6 O20 136(2) . . ?
O21 Cl6 O20 114.3(13) . . ?
O20' Cl6 O20 52.5(18) . . ?
O19 Cl6 O22' 111.6(17) . . ?
O21' Cl6 O22' 94(2) . . ?
O19' Cl6 O22' 113(2) . . ?
O21 Cl6 O22' 131.3(18) . . ?
O20' Cl6 O22' 110(2) . . ?
O20 Cl6 O22' 59.6(17) . . ?
O19 Cl6 O22 111.2(15) . . ?
O21' Cl6 O22 80(2) . . ?
O19' Cl6 O22 87(2) . . ?
O21 Cl6 O22 109.9(15) . . ?
O20' Cl6 O22 153(2) . . ?
O20 Cl6 O22 101.9(16) . . ?
O22' Cl6 O22 42.8(15) . . ?
O24 Cl7 O26' 108.8(18) . . ?
O24 Cl7 O23' 103.7(14) . . ?
O26' Cl7 O23' 105(2) . . ?
O24 Cl7 O25' 124(2) . . ?
O26' Cl7 O25' 106(2) . . ?
O23' Cl7 O25' 107(2) . . ?
O24 Cl7 O25 84(2) . . ?
O26' Cl7 O25 54.6(17) . . ?
O23' Cl7 O25 160(2) . . ?
O25' Cl7 O25 83(3) . . ?
O24 Cl7 O23 124(2) . . ?
O26' Cl7 O23 41.5(18) . . ?
O23' Cl7 O23 64(2) . . ?
O25' Cl7 O23 112(3) . . ?
O25 Cl7 O23 95.9(19) . . ?
O24 Cl7 O26 100.2(19) . . ?
O26' Cl7 O26 133(3) . . ?
O23' Cl7 O26 102(2) . . ?
O25' Cl7 O26 29(3) . . ?
O25 Cl7 O26 95(3) . . ?
O23 Cl7 O26 136(3) . . ?
O29' Cl8 O30 109.9(19) . . ?
O29' Cl8 O27 142.5(17) . . ?
O30 Cl8 O27 106.3(17) . . ?
O29' Cl8 O29 56.2(16) . . ?
O30 Cl8 O29 108.8(18) . . ?
O27 Cl8 O29 102.8(15) . . ?
O29' Cl8 O30' 106.6(18) . . ?
O30 Cl8 O30' 44.4(16) . . ?
O27 Cl8 O30' 92.4(17) . . ?
O29 Cl8 O30' 71.4(17) . . ?
O29' Cl8 O27' 104.4(18) . . ?
O30 Cl8 O27' 59.3(18) . . ?
O27 Cl8 O27' 102.1(19) . . ?
O29 Cl8 O27' 154.7(18) . . ?
O30' Cl8 O27' 103.2(19) . . ?
O29' Cl8 O28 52.3(16) . . ?
O30 Cl8 O28 121.1(18) . . ?
O27 Cl8 O28 114.4(18) . . ?
O29 Cl8 O28 101.7(18) . . ?
O30' Cl8 O28 153.2(18) . . ?
O27' Cl8 O28 71.6(19) . . ?
O29' Cl8 O28' 105.6(19) . . ?
O30 Cl8 O28' 144(2) . . ?
O27 Cl8 O28' 38.9(15) . . ?
O29 Cl8 O28' 90.6(18) . . ?
O30' Cl8 O28' 123.6(18) . . ?
O27' Cl8 O28' 111.8(19) . . ?
O28 Cl8 O28' 81(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 172(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N25 Zn1 N1 C8 -107.2(10) . . . . ?
N19 Zn1 N1 C8 155.2(10) . . . . ?
N2 Zn1 N1 C8 -16.1(10) . . . . ?
N26 Zn1 N1 C8 -72(5) . . . . ?
N20 Zn1 N1 C8 77.7(10) . . . . ?
N25 Zn1 N1 C1 94.7(9) . . . . ?
N19 Zn1 N1 C1 -2.9(10) . . . . ?
N2 Zn1 N1 C1 -174.2(10) . . . . ?
N26 Zn1 N1 C1 130(4) . . . . ?
N20 Zn1 N1 C1 -80.4(10) . . . . ?
N25 Zn1 N2 C13 -76.2(12) . . . . ?
N19 Zn1 N2 C13 147.1(18) . . . . ?
N26 Zn1 N2 C13 0.8(12) . . . . ?
N20 Zn1 N2 C13 105.4(12) . . . . ?
N1 Zn1 N2 C13 -173.6(12) . . . . ?
N25 Zn1 N2 C9 109.6(10) . . . . ?
N19 Zn1 N2 C9 -27(3) . . . . ?
N26 Zn1 N2 C9 -173.4(9) . . . . ?
N20 Zn1 N2 C9 -68.9(9) . . . . ?
N1 Zn1 N2 C9 12.2(9) . . . . ?
N6 Zn2 N3 C14 119(2) . . . . ?
N23 Zn2 N3 C14 -2.8(12) . . . . ?
N24 Zn2 N3 C14 -80.4(12) . . . . ?
N5 Zn2 N3 C14 93.9(12) . . . . ?
N4 Zn2 N3 C14 178.7(12) . . . . ?
N6 Zn2 N3 C18 -48(2) . . . . ?
N23 Zn2 N3 C18 -170.2(9) . . . . ?
N24 Zn2 N3 C18 112.3(9) . . . . ?
N5 Zn2 N3 C18 -73.4(9) . . . . ?
N4 Zn2 N3 C18 11.4(8) . . . . ?
N6 Zn2 N4 C19 152.0(11) . . . . ?
N23 Zn2 N4 C19 -25(4) . . . . ?
N3 Zn2 N4 C19 -14.5(10) . . . . ?
N24 Zn2 N4 C19 -103.7(11) . . . . ?
N5 Zn2 N4 C19 77.6(11) . . . . ?
N6 Zn2 N4 C20' -29.7(9) . . . . ?
N23 Zn2 N4 C20' 154(3) . . . . ?
N3 Zn2 N4 C20' 163.7(9) . . . . ?
N24 Zn2 N4 C20' 74.5(9) . . . . ?
N5 Zn2 N4 C20' -104.2(9) . . . . ?
N6 Zn2 N4 C20 1.2(8) . . . . ?
N23 Zn2 N4 C20 -175(3) . . . . ?
N3 Zn2 N4 C20 -165.3(8) . . . . ?
N24 Zn2 N4 C20 105.4(8) . . . . ?
N5 Zn2 N4 C20 -73.2(8) . . . . ?
N6 Zn2 N5 C34 -14.6(10) . . . . ?
N23 Zn2 N5 C34 -106.3(10) . . . . ?
N3 Zn2 N5 C34 158.5(11) . . . . ?
N24 Zn2 N5 C34 -86(5) . . . . ?
N4 Zn2 N5 C34 82.5(11) . . . . ?
N6 Zn2 N5 C27 -175.1(10) . . . . ?
N23 Zn2 N5 C27 93.2(9) . . . . ?
N3 Zn2 N5 C27 -2.0(10) . . . . ?
N24 Zn2 N5 C27 114(4) . . . . ?
N4 Zn2 N5 C27 -78.0(9) . . . . ?
N23 Zn2 N6 C39 -75.2(12) . . . . ?
N3 Zn2 N6 C39 162.4(17) . . . . ?
N24 Zn2 N6 C39 2.7(12) . . . . ?
N5 Zn2 N6 C39 -171.1(12) . . . . ?
N4 Zn2 N6 C39 105.4(11) . . . . ?
N23 Zn2 N6 C35 108.3(11) . . . . ?
N3 Zn2 N6 C35 -14(3) . . . . ?
N24 Zn2 N6 C35 -173.8(11) . . . . ?
N5 Zn2 N6 C35 12.3(10) . . . . ?
N4 Zn2 N6 C35 -71.2(11) . . . . ?
N10 Zn3 N7 C44 -27.8(18) . . . . ?
N21 Zn3 N7 C44 -162.2(10) . . . . ?
N22 Zn3 N7 C44 119.6(10) . . . . ?
N8 Zn3 N7 C44 18.3(9) . . . . ?
N9 Zn3 N7 C44 -65.0(10) . . . . ?
N10 Zn3 N7 C40 133.2(15) . . . . ?
N21 Zn3 N7 C40 -1.3(12) . . . . ?
N22 Zn3 N7 C40 -79.5(11) . . . . ?
N8 Zn3 N7 C40 179.2(12) . . . . ?
N9 Zn3 N7 C40 95.9(11) . . . . ?
N10 Zn3 N8 C45 149.9(12) . . . . ?
N7 Zn3 N8 C45 -14.8(11) . . . . ?
N21 Zn3 N8 C45 -19(5) . . . . ?
N22 Zn3 N8 C45 -108.6(11) . . . . ?
N9 Zn3 N8 C45 75.7(11) . . . . ?
N10 Zn3 N8 C46 -2.6(12) . . . . ?
N7 Zn3 N8 C46 -167.3(12) . . . . ?
N21 Zn3 N8 C46 -171(4) . . . . ?
N22 Zn3 N8 C46 98.9(11) . . . . ?
N9 Zn3 N8 C46 -76.8(11) . . . . ?
N10 Zn3 N8 C46' -19.8(9) . . . . ?
N7 Zn3 N8 C46' 175.5(8) . . . . ?
N21 Zn3 N8 C46' 171(4) . . . . ?
N22 Zn3 N8 C46' 81.7(8) . . . . ?
N9 Zn3 N8 C46' -94.0(8) . . . . ?
N10 Zn3 N9 C60 -13.3(9) . . . . ?
N7 Zn3 N9 C60 153.4(10) . . . . ?
N21 Zn3 N9 C60 -108.2(10) . . . . ?
N22 Zn3 N9 C60 -66(4) . . . . ?
N8 Zn3 N9 C60 78.7(10) . . . . ?
N10 Zn3 N9 C53 -176.2(9) . . . . ?
N7 Zn3 N9 C53 -9.5(9) . . . . ?
N21 Zn3 N9 C53 88.9(9) . . . . ?
N22 Zn3 N9 C53 132(4) . . . . ?
N8 Zn3 N9 C53 -84.1(9) . . . . ?
N7 Zn3 N10 C65 146.0(13) . . . . ?
N21 Zn3 N10 C65 -79.3(12) . . . . ?
N22 Zn3 N10 C65 -0.9(13) . . . . ?
N8 Zn3 N10 C65 102.0(12) . . . . ?
N9 Zn3 N10 C65 -175.1(13) . . . . ?
N7 Zn3 N10 C61 -25(2) . . . . ?
N21 Zn3 N10 C61 110.0(12) . . . . ?
N22 Zn3 N10 C61 -171.6(11) . . . . ?
N8 Zn3 N10 C61 -68.7(12) . . . . ?
N9 Zn3 N10 C61 14.2(11) . . . . ?
N14 Zn4 N11 C66 127.7(19) . . . . ?
N29 Zn4 N11 C66 0.7(16) . . . . ?
N30 Zn4 N11 C66 -76.4(15) . . . . ?
N12 Zn4 N11 C66 -177.0(16) . . . . ?
N13 Zn4 N11 C66 100.0(15) . . . . ?
N14 Zn4 N11 C70 -44(2) . . . . ?
N29 Zn4 N11 C70 -170.5(11) . . . . ?
N30 Zn4 N11 C70 112.3(11) . . . . ?
N12 Zn4 N11 C70 11.8(11) . . . . ?
N13 Zn4 N11 C70 -71.2(11) . . . . ?
N14 Zn4 N12 C71 156.0(12) . . . . ?
N11 Zn4 N12 C71 -10.4(11) . . . . ?
N29 Zn4 N12 C71 -43(7) . . . . ?
N30 Zn4 N12 C71 -101.8(12) . . . . ?
N13 Zn4 N12 C71 79.8(12) . . . . ?
N14 Zn4 N12 C72 -9.8(10) . . . . ?
N11 Zn4 N12 C72 -176.2(10) . . . . ?
N29 Zn4 N12 C72 151(6) . . . . ?
N30 Zn4 N12 C72 92.4(10) . . . . ?
N13 Zn4 N12 C72 -86.0(10) . . . . ?
N14 Zn4 N13 C86 -13.0(10) . . . . ?
N11 Zn4 N13 C86 159.2(11) . . . . ?
N29 Zn4 N13 C86 -102.7(10) . . . . ?
N30 Zn4 N13 C86 -78(8) . . . . ?
N12 Zn4 N13 C86 80.9(11) . . . . ?
N14 Zn4 N13 C79 -174.3(10) . . . . ?
N11 Zn4 N13 C79 -2.1(10) . . . . ?
N29 Zn4 N13 C79 96.0(9) . . . . ?
N30 Zn4 N13 C79 121(7) . . . . ?
N12 Zn4 N13 C79 -80.4(9) . . . . ?
N11 Zn4 N14 C91 159.3(17) . . . . ?
N29 Zn4 N14 C91 -73.0(12) . . . . ?
N30 Zn4 N14 C91 3.9(13) . . . . ?
N12 Zn4 N14 C91 105.7(12) . . . . ?
N13 Zn4 N14 C91 -172.2(12) . . . . ?
N11 Zn4 N14 C87 -17(2) . . . . ?
N29 Zn4 N14 C87 110.9(9) . . . . ?
N30 Zn4 N14 C87 -172.2(9) . . . . ?
N12 Zn4 N14 C87 -70.5(9) . . . . ?
N13 Zn4 N14 C87 11.7(9) . . . . ?
N18 Zn5 N15 C96 -34(2) . . . . ?
N27 Zn5 N15 C96 -164.6(12) . . . . ?
N16 Zn5 N15 C96 14.6(11) . . . . ?
N28 Zn5 N15 C96 118.1(12) . . . . ?
N17 Zn5 N15 C96 -66.6(11) . . . . ?
N18 Zn5 N15 C92 133.3(19) . . . . ?
N27 Zn5 N15 C92 2.5(13) . . . . ?
N16 Zn5 N15 C92 -178.4(13) . . . . ?
N28 Zn5 N15 C92 -74.8(12) . . . . ?
N17 Zn5 N15 C92 100.4(12) . . . . ?
N18 Zn5 N16 C97 154.9(14) . . . . ?
N27 Zn5 N16 C97 -6(5) . . . . ?
N15 Zn5 N16 C97 -12.8(13) . . . . ?
N28 Zn5 N16 C97 -102.7(14) . . . . ?
N17 Zn5 N16 C97 79.8(14) . . . . ?
N18 Zn5 N16 C98 -2.8(11) . . . . ?
N27 Zn5 N16 C98 -164(4) . . . . ?
N15 Zn5 N16 C98 -170.6(11) . . . . ?
N28 Zn5 N16 C98 99.6(10) . . . . ?
N17 Zn5 N16 C98 -78.0(10) . . . . ?
N18 Zn5 N17 C112 -13.6(9) . . . . ?
N27 Zn5 N17 C112 -104.5(9) . . . . ?
N16 Zn5 N17 C112 83.4(10) . . . . ?
N15 Zn5 N17 C112 157.3(10) . . . . ?
N28 Zn5 N17 C112 -73(5) . . . . ?
N18 Zn5 N17 C105 -177.6(10) . . . . ?
N27 Zn5 N17 C105 91.5(9) . . . . ?
N16 Zn5 N17 C105 -80.6(9) . . . . ?
N15 Zn5 N17 C105 -6.8(10) . . . . ?
N28 Zn5 N17 C105 123(5) . . . . ?
N27 Zn5 N18 C117 -78.1(13) . . . . ?
N16 Zn5 N18 C117 104.4(13) . . . . ?
N15 Zn5 N18 C117 150.4(17) . . . . ?
N28 Zn5 N18 C117 -1.0(14) . . . . ?
N17 Zn5 N18 C117 -175.6(13) . . . . ?
N27 Zn5 N18 C113 110.1(11) . . . . ?
N16 Zn5 N18 C113 -67.4(11) . . . . ?
N15 Zn5 N18 C113 -21(3) . . . . ?
N28 Zn5 N18 C113 -172.7(11) . . . . ?
N17 Zn5 N18 C113 12.7(10) . . . . ?
N25 Zn1 N19 C118 -0.9(12) . . . . ?
N2 Zn1 N19 C118 135(2) . . . . ?
N26 Zn1 N19 C118 -78.0(12) . . . . ?
N20 Zn1 N19 C118 178.3(12) . . . . ?
N1 Zn1 N19 C118 97.1(12) . . . . ?
N25 Zn1 N19 C122 -168.8(9) . . . . ?
N2 Zn1 N19 C122 -33(2) . . . . ?
N26 Zn1 N19 C122 114.2(9) . . . . ?
N20 Zn1 N19 C122 10.4(9) . . . . ?
N1 Zn1 N19 C122 -70.7(9) . . . . ?
N25 Zn1 N20 C123 -4(6) . . . . ?
N19 Zn1 N20 C123 -13.5(11) . . . . ?
N2 Zn1 N20 C123 157.1(12) . . . . ?
N26 Zn1 N20 C123 -103.8(11) . . . . ?
N1 Zn1 N20 C123 79.8(12) . . . . ?
N25 Zn1 N20 C124 -166(6) . . . . ?
N19 Zn1 N20 C124 -175.8(11) . . . . ?
N2 Zn1 N20 C124 -5.2(11) . . . . ?
N26 Zn1 N20 C124 93.9(11) . . . . ?
N1 Zn1 N20 C124 -82.5(11) . . . . ?
N10 Zn3 N21 C144 -69.0(13) . . . . ?
N7 Zn3 N21 C144 95.8(12) . . . . ?
N22 Zn3 N21 C144 -168.9(13) . . . . ?
N8 Zn3 N21 C144 100(4) . . . . ?
N9 Zn3 N21 C144 6.0(13) . . . . ?
N10 Zn3 N21 C148 110.0(10) . . . . ?
N7 Zn3 N21 C148 -85.2(9) . . . . ?
N22 Zn3 N21 C148 10.1(9) . . . . ?
N8 Zn3 N21 C148 -81(4) . . . . ?
N9 Zn3 N21 C148 -175.0(9) . . . . ?
N10 Zn3 N22 C149 -105.0(12) . . . . ?
N7 Zn3 N22 C149 86.6(12) . . . . ?
N21 Zn3 N22 C149 -10.6(11) . . . . ?
N8 Zn3 N22 C149 162.3(11) . . . . ?
N9 Zn3 N22 C149 -54(4) . . . . ?
N10 Zn3 N22 C150 70.6(13) . . . . ?
N7 Zn3 N22 C150 -97.8(13) . . . . ?
N21 Zn3 N22 C150 165.0(13) . . . . ?
N8 Zn3 N22 C150 -22.1(14) . . . . ?
N9 Zn3 N22 C150 122(4) . . . . ?
N6 Zn2 N23 C131 -69.7(11) . . . . ?
N3 Zn2 N23 C131 97.1(10) . . . . ?
N24 Zn2 N23 C131 -172.1(11) . . . . ?
N5 Zn2 N23 C131 5.6(11) . . . . ?
N4 Zn2 N23 C131 107(3) . . . . ?
N6 Zn2 N23 C135 107.7(9) . . . . ?
N3 Zn2 N23 C135 -85.5(9) . . . . ?
N24 Zn2 N23 C135 5.3(8) . . . . ?
N5 Zn2 N23 C135 -177.0(9) . . . . ?
N4 Zn2 N23 C135 -76(3) . . . . ?
N6 Zn2 N24 C136 -97.7(10) . . . . ?
N23 Zn2 N24 C136 -7.1(10) . . . . ?
N3 Zn2 N24 C136 87.6(11) . . . . ?
N5 Zn2 N24 C136 -28(5) . . . . ?
N4 Zn2 N24 C136 163.9(10) . . . . ?
N6 Zn2 N24 C137 96.3(13) . . . . ?
N23 Zn2 N24 C137 -173.1(13) . . . . ?
N3 Zn2 N24 C137 -78.3(13) . . . . ?
N5 Zn2 N24 C137 166(4) . . . . ?
N4 Zn2 N24 C137 -2.1(13) . . . . ?
N19 Zn1 N25 C191 96.5(12) . . . . ?
N2 Zn1 N25 C191 -74.0(12) . . . . ?
N26 Zn1 N25 C191 -172.0(12) . . . . ?
N20 Zn1 N25 C191 87(6) . . . . ?
N1 Zn1 N25 C191 4.0(12) . . . . ?
N19 Zn1 N25 C195 -86.7(10) . . . . ?
N2 Zn1 N25 C195 102.8(10) . . . . ?
N26 Zn1 N25 C195 4.9(9) . . . . ?
N20 Zn1 N25 C195 -96(6) . . . . ?
N1 Zn1 N25 C195 -179.1(10) . . . . ?
N25 Zn1 N26 C196 -8.2(11) . . . . ?
N19 Zn1 N26 C196 88.6(11) . . . . ?
N2 Zn1 N26 C196 -99.0(11) . . . . ?
N20 Zn1 N26 C196 166.9(11) . . . . ?
N1 Zn1 N26 C196 -44(5) . . . . ?
N25 Zn1 N26 C197 -177.4(17) . . . . ?
N19 Zn1 N26 C197 -80.6(16) . . . . ?
N2 Zn1 N26 C197 91.8(16) . . . . ?
N20 Zn1 N26 C197 -2.4(17) . . . . ?
N1 Zn1 N26 C197 146(4) . . . . ?
N18 Zn5 N27 C170 -73.1(12) . . . . ?
N16 Zn5 N27 C170 88(5) . . . . ?
N15 Zn5 N27 C170 94.5(11) . . . . ?
N28 Zn5 N27 C170 -173.6(12) . . . . ?
N17 Zn5 N27 C170 3.2(12) . . . . ?
N18 Zn5 N27 C174 105.1(10) . . . . ?
N16 Zn5 N27 C174 -93(5) . . . . ?
N15 Zn5 N27 C174 -87.3(10) . . . . ?
N28 Zn5 N27 C174 4.6(10) . . . . ?
N17 Zn5 N27 C174 -178.6(10) . . . . ?
N18 Zn5 N28 C175 -93.8(12) . . . . ?
N27 Zn5 N28 C175 -3.5(11) . . . . ?
N16 Zn5 N28 C175 168.5(11) . . . . ?
N15 Zn5 N28 C175 94.0(12) . . . . ?
N17 Zn5 N28 C175 -35(5) . . . . ?
N18 Zn5 N28 C176 68.9(16) . . . . ?
N27 Zn5 N28 C176 159.2(16) . . . . ?
N16 Zn5 N28 C176 -28.8(16) . . . . ?
N15 Zn5 N28 C176 -103.3(16) . . . . ?
N17 Zn5 N28 C176 128(5) . . . . ?
N18 Zn5 N28 C276 106.2(14) . . . . ?
N27 Zn5 N28 C276 -163.4(15) . . . . ?
N16 Zn5 N28 C276 8.5(15) . . . . ?
N15 Zn5 N28 C276 -65.9(15) . . . . ?
N17 Zn5 N28 C276 165(4) . . . . ?
N14 Zn4 N29 C161 105.2(10) . . . . ?
N11 Zn4 N29 C161 -88.0(10) . . . . ?
N30 Zn4 N29 C161 3.7(10) . . . . ?
N12 Zn4 N29 C161 -56(7) . . . . ?
N13 Zn4 N29 C161 -178.1(10) . . . . ?
N14 Zn4 N29 C157 -73.1(12) . . . . ?
N11 Zn4 N29 C157 93.7(12) . . . . ?
N30 Zn4 N29 C157 -174.5(12) . . . . ?
N12 Zn4 N29 C157 126(7) . . . . ?
N13 Zn4 N29 C157 3.7(12) . . . . ?
N14 Zn4 N30 C162 -98.8(12) . . . . ?
N11 Zn4 N30 C162 88.0(12) . . . . ?
N29 Zn4 N30 C162 -9.6(12) . . . . ?
N12 Zn4 N30 C162 166.7(12) . . . . ?
N13 Zn4 N30 C162 -35(8) . . . . ?
N14 Zn4 N30 C163 94.6(15) . . . . ?
N11 Zn4 N30 C163 -78.6(15) . . . . ?
N29 Zn4 N30 C163 -176.2(15) . . . . ?
N12 Zn4 N30 C163 0.1(16) . . . . ?
N13 Zn4 N30 C163 159(7) . . . . ?
C8 N1 C1 C2 146.8(11) . . . . ?
Zn1 N1 C1 C2 -57.2(10) . . . . ?
C8 N1 C1 C6 -37.8(16) . . . . ?
Zn1 N1 C1 C6 118.1(8) . . . . ?
C6 C1 C2 C3 -0.1 . . . . ?
N1 C1 C2 C3 175.4(9) . . . . ?
C1 C2 C3 C4 -0.1 . . . . ?
C2 C3 C4 C5 0.3 . . . . ?
C2 C3 C4 C7 -178.5 . . . . ?
C3 C4 C5 C6 -0.3 . . . . ?
C7 C4 C5 C6 178.5 . . . . ?
C4 C5 C6 C1 0.1 . . . . ?
C2 C1 C6 C5 0.1 . . . . ?
N1 C1 C6 C5 -175.1(10) . . . . ?
C1 N1 C8 C9 177.4(11) . . . . ?
Zn1 N1 C8 C9 18.0(16) . . . . ?
C13 N2 C9 C10 -8(2) . . . . ?
Zn1 N2 C9 C10 167.4(11) . . . . ?
C13 N2 C9 C8 177.9(12) . . . . ?
Zn1 N2 C9 C8 -7.1(14) . . . . ?
N1 C8 C9 C10 177.1(14) . . . . ?
N1 C8 C9 N2 -8(2) . . . . ?
N2 C9 C10 C11 6(2) . . . . ?
C8 C9 C10 C11 -179.5(13) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C15 -177.3(14) . . . . ?
C9 N2 C13 C12 5(2) . . . . ?
Zn1 N2 C13 C12 -169.5(10) . . . . ?
C11 C12 C13 N2 -1(2) . . . . ?
C15 C12 C13 N2 176.1(13) . . . . ?
C18 N3 C14 C15 0(2) . . . . ?
Zn2 N3 C14 C15 -166.3(10) . . . . ?
N3 C14 C15 C16 1(2) . . . . ?
N3 C14 C15 C12 177.1(14) . . . . ?
C11 C12 C15 C14 -134.1(15) . . . . ?
C13 C12 C15 C14 49(2) . . . . ?
C11 C12 C15 C16 42(2) . . . . ?
C13 C12 C15 C16 -134.8(14) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C12 C15 C16 C17 -178.5(14) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C14 N3 C18 C17 0.2(18) . . . . ?
Zn2 N3 C18 C17 168.7(10) . . . . ?
C14 N3 C18 C19 -177.3(13) . . . . ?
Zn2 N3 C18 C19 -8.7(15) . . . . ?
C16 C17 C18 N3 -2(2) . . . . ?
C16 C17 C18 C19 175.7(15) . . . . ?
C20' N4 C19 C18 -163.5(12) . . . . ?
C20 N4 C19 C18 166.6(11) . . . . ?
Zn2 N4 C19 C18 14.7(18) . . . . ?
N3 C18 C19 N4 -4(2) . . . . ?
C17 C18 C19 N4 178.4(14) . . . . ?
C19 N4 C20 C21 153.0(10) . . . . ?
C20' N4 C20 C21 42.9(5) . . . . ?
Zn2 N4 C20 C21 -57.6(7) . . . . ?
C19 N4 C20 C25 -27.9(13) . . . . ?
C20' N4 C20 C25 -138.07(19) . . . . ?
Zn2 N4 C20 C25 121.4(7) . . . . ?
C25 C20 C21 C22 -0.1 . . . . ?
N4 C20 C21 C22 179.0(5) . . . . ?
C20 C21 C22 C23 -0.1 . . . . ?
C21 C22 C23 C24 0.3 . . . . ?
C21 C22 C23 C26 -178.5 . . . . ?
C22 C23 C24 C25 -0.3 . . . . ?
C26 C23 C24 C25 178.5 . . . . ?
C23 C24 C25 C20 0.1 . . . . ?
C21 C20 C25 C24 0.1 . . . . ?
N4 C20 C25 C24 -178.9(5) . . . . ?
C19 N4 C20' C25' -113.8(13) . . . . ?
C20 N4 C20' C25' -28.2(3) . . . . ?
Zn2 N4 C20' C25' 68.2(9) . . . . ?
C19 N4 C20' C21' 51.9(15) . . . . ?
C20 N4 C20' C21' 137.5(5) . . . . ?
Zn2 N4 C20' C21' -126.2(5) . . . . ?
N4 C20' C21' C22' -165.1(8) . . . . ?
C25' C20' C21' C22' -0.1 . . . . ?
C20' C21' C22' C23' -0.1 . . . . ?
C21' C22' C23' C24' 0.3 . . . . ?
C21' C22' C23' C26' -178.5 . . . . ?
C22' C23' C24' C25' -0.3 . . . . ?
C26' C23' C24' C25' 178.5 . . . . ?
C23' C24' C25' C20' 0.1 . . . . ?
N4 C20' C25' C24' 166.6(7) . . . . ?
C21' C20' C25' C24' 0.1 . . . . ?
C34 N5 C27 C32 -41.6(15) . . . . ?
Zn2 N5 C27 C32 117.3(8) . . . . ?
C34 N5 C27 C28 143.8(11) . . . . ?
Zn2 N5 C27 C28 -57.3(9) . . . . ?
C32 C27 C28 C29 -0.1 . . . . ?
N5 C27 C28 C29 174.7(7) . . . . ?
C27 C28 C29 C30 -0.1 . . . . ?
C28 C29 C30 C31 0.3 . . . . ?
C28 C29 C30 C33 -178.5 . . . . ?
C29 C30 C31 C32 -0.3 . . . . ?
C33 C30 C31 C32 178.5 . . . . ?
C30 C31 C32 C27 0.1 . . . . ?
C28 C27 C32 C31 0.1 . . . . ?
N5 C27 C32 C31 -174.4(7) . . . . ?
C27 N5 C34 C35 178.0(11) . . . . ?
Zn2 N5 C34 C35 15.9(18) . . . . ?
C39 N6 C35 C36 -5(2) . . . . ?
Zn2 N6 C35 C36 171.6(12) . . . . ?
C39 N6 C35 C34 174.9(12) . . . . ?
Zn2 N6 C35 C34 -8.4(17) . . . . ?
N5 C34 C35 N6 -6(2) . . . . ?
N5 C34 C35 C36 173.9(16) . . . . ?
N6 C35 C36 C37 4(2) . . . . ?
C34 C35 C36 C37 -175.8(15) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C36 C37 C38 C41 175.4(14) . . . . ?
C35 N6 C39 C38 4(2) . . . . ?
Zn2 N6 C39 C38 -172.5(10) . . . . ?
C37 C38 C39 N6 -2(2) . . . . ?
C41 C38 C39 N6 -176.7(12) . . . . ?
C44 N7 C40 C41 2.9(19) . . . . ?
Zn3 N7 C40 C41 -157.4(11) . . . . ?
N7 C40 C41 C42 1(2) . . . . ?
N7 C40 C41 C38 179.1(13) . . . . ?
C37 C38 C41 C40 -133.6(17) . . . . ?
C39 C38 C41 C40 41(2) . . . . ?
C37 C38 C41 C42 45(2) . . . . ?
C39 C38 C41 C42 -140.8(14) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C38 C41 C42 C43 178.1(12) . . . . ?
C41 C42 C43 C44 2.5(19) . . . . ?
C40 N7 C44 C43 -4(2) . . . . ?
Zn3 N7 C44 C43 158.8(11) . . . . ?
C40 N7 C44 C45 177.7(11) . . . . ?
Zn3 N7 C44 C45 -19.8(15) . . . . ?
C42 C43 C44 N7 1(2) . . . . ?
C42 C43 C44 C45 179.4(13) . . . . ?
C46 N8 C45 C44 168.2(10) . . . . ?
C46' N8 C45 C44 178.4(9) . . . . ?
Zn3 N8 C45 C44 9.7(17) . . . . ?
N7 C44 C45 N8 6(2) . . . . ?
C43 C44 C45 N8 -172.5(14) . . . . ?
C45 N8 C46 C51 148.4(11) . . . . ?
C46' N8 C46 C51 -5.71(13) . . . . ?
Zn3 N8 C46 C51 -59.1(10) . . . . ?
C45 N8 C46 C47 -30.3(15) . . . . ?
C46' N8 C46 C47 175.6(5) . . . . ?
Zn3 N8 C46 C47 122.3(11) . . . . ?
N8 C46 C47 C48 178.4(7) . . . . ?
C51 C46 C47 C48 -0.1 . . . . ?
C46 C47 C48 C49 -0.1 . . . . ?
C47 C48 C49 C50 0.3 . . . . ?
C47 C48 C49 C52 -178.5 . . . . ?
C48 C49 C50 C51 -0.3 . . . . ?
C52 C49 C50 C51 178.5 . . . . ?
C49 C50 C51 C46 0.1 . . . . ?
N8 C46 C51 C50 -178.7(6) . . . . ?
C47 C46 C51 C50 0.1 . . . . ?
C45 N8 C46' C51' 142.1(13) . . . . ?
C46 N8 C46' C51' 173.11(10) . . . . ?
Zn3 N8 C46' C51' -50.0(8) . . . . ?
C45 N8 C46' C47' -36.9(16) . . . . ?
C46 N8 C46' C47' -5.9(5) . . . . ?
Zn3 N8 C46' C47' 131.0(6) . . . . ?
C51' C46' C47' C48' -0.1 . . . . ?
N8 C46' C47' C48' 178.9(6) . . . . ?
C46' C47' C48' C49' -0.1 . . . . ?
C47' C48' C49' C50' 0.3 . . . . ?
C47' C48' C49' C52' -178.5 . . . . ?
C48' C49' C50' C51' -0.3 . . . . ?
C52' C49' C50' C51' 178.5 . . . . ?
C49' C50' C51' C46' 0.1 . . . . ?
C47' C46' C51' C50' 0.1 . . . . ?
N8 C46' C51' C50' -178.9(6) . . . . ?
C60 N9 C53 C54 143.9(10) . . . . ?
Zn3 N9 C53 C54 -55.6(9) . . . . ?
C60 N9 C53 C58 -42.2(14) . . . . ?
Zn3 N9 C53 C58 118.3(7) . . . . ?
N9 C53 C54 C55 173.8(6) . . . . ?
C58 C53 C54 C55 -0.1 . . . . ?
C53 C54 C55 C56 -0.1 . . . . ?
C54 C55 C56 C57 0.3 . . . . ?
C54 C55 C56 C59 -178.5 . . . . ?
C55 C56 C57 C58 -0.3 . . . . ?
C59 C56 C57 C58 178.5 . . . . ?
C56 C57 C58 C53 0.1 . . . . ?
N9 C53 C58 C57 -173.7(6) . . . . ?
C54 C53 C58 C57 0.1 . . . . ?
C53 N9 C60 C61 176.8(12) . . . . ?
Zn3 N9 C60 C61 13.0(18) . . . . ?
C65 N10 C61 C62 -2(2) . . . . ?
Zn3 N10 C61 C62 170.1(13) . . . . ?
C65 N10 C61 C60 176.4(13) . . . . ?
Zn3 N10 C61 C60 -12.0(17) . . . . ?
N9 C60 C61 N10 -2(2) . . . . ?
N9 C60 C61 C62 175.7(15) . . . . ?
N10 C61 C62 C63 1(3) . . . . ?
C60 C61 C62 C63 -176.3(16) . . . . ?
C61 C62 C63 C64 -2(3) . . . . ?
C62 C63 C64 C65 3(2) . . . . ?
C62 C63 C64 C67 -179.6(16) . . . . ?
C61 N10 C65 C64 3(2) . . . . ?
Zn3 N10 C65 C64 -168.1(11) . . . . ?
C63 C64 C65 N10 -4(2) . . . . ?
C67 C64 C65 N10 179.0(15) . . . . ?
C70 N11 C66 C67 7(3) . . . . ?
Zn4 N11 C66 C67 -164.8(12) . . . . ?
N11 C66 C67 C68 -4(3) . . . . ?
N11 C66 C67 C64 176.9(16) . . . . ?
C63 C64 C67 C66 -137.7(17) . . . . ?
C65 C64 C67 C66 39(2) . . . . ?
C63 C64 C67 C68 43(2) . . . . ?
C65 C64 C67 C68 -140.4(15) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C64 C67 C68 C69 177.3(16) . . . . ?
C67 C68 C69 C70 4(3) . . . . ?
C68 C69 C70 N11 -2(3) . . . . ?
C68 C69 C70 C71 178.2(17) . . . . ?
C66 N11 C70 C69 -4(2) . . . . ?
Zn4 N11 C70 C69 168.8(15) . . . . ?
C66 N11 C70 C71 176.3(15) . . . . ?
Zn4 N11 C70 C71 -10.9(17) . . . . ?
C72 N12 C71 C70 174.8(12) . . . . ?
Zn4 N12 C71 C70 8(2) . . . . ?
C69 C70 C71 N12 -178.6(18) . . . . ?
N11 C70 C71 N12 1(2) . . . . ?
C71 N12 C72 C73 138.0(13) . . . . ?
Zn4 N12 C72 C73 -58.0(10) . . . . ?
C71 N12 C72 C77 -41.4(17) . . . . ?
Zn4 N12 C72 C77 122.5(8) . . . . ?
N12 C72 C73 C74 -179.6(7) . . . . ?
C77 C72 C73 C74 -0.1 . . . . ?
C72 C73 C74 C75 -0.1 . . . . ?
C73 C74 C75 C76 0.3 . . . . ?
C73 C74 C75 C78 -178.5 . . . . ?
C74 C75 C76 C77 -0.3 . . . . ?
C78 C75 C76 C77 178.5 . . . . ?
C75 C76 C77 C72 0.1 . . . . ?
N12 C72 C77 C76 179.6(7) . . . . ?
C73 C72 C77 C76 0.1 . . . . ?
C86 N13 C79 C84 -45.9(16) . . . . ?
Zn4 N13 C79 C84 112.7(8) . . . . ?
C86 N13 C79 C80 138.0(12) . . . . ?
Zn4 N13 C79 C80 -63.5(9) . . . . ?
N13 C79 C80 C81 176.1(7) . . . . ?
C84 C79 C80 C81 -0.1 . . . . ?
C79 C80 C81 C82 -0.1 . . . . ?
C80 C81 C82 C83 0.3 . . . . ?
C80 C81 C82 C85 -178.5 . . . . ?
C81 C82 C83 C84 -0.3 . . . . ?
C85 C82 C83 C84 178.5 . . . . ?
C82 C83 C84 C79 0.1 . . . . ?
N13 C79 C84 C83 -176.0(8) . . . . ?
C80 C79 C84 C83 0.1 . . . . ?
C79 N13 C86 C87 174.3(11) . . . . ?
Zn4 N13 C86 C87 13.0(17) . . . . ?
C91 N14 C87 C88 0.6(19) . . . . ?
Zn4 N14 C87 C88 177.2(11) . . . . ?
C91 N14 C87 C86 174.1(13) . . . . ?
Zn4 N14 C87 C86 -9.3(15) . . . . ?
N13 C86 C87 N14 -3(2) . . . . ?
N13 C86 C87 C88 170.1(15) . . . . ?
N14 C87 C88 C89 -3(2) . . . . ?
C86 C87 C88 C89 -176.2(14) . . . . ?
C87 C88 C89 C90 3(2) . . . . ?
C88 C89 C90 C91 -2(2) . . . . ?
C88 C89 C90 C93 178.2(14) . . . . ?
C87 N14 C91 C90 1(2) . . . . ?
Zn4 N14 C91 C90 -174.7(11) . . . . ?
C89 C90 C91 N14 -1(2) . . . . ?
C93 C90 C91 N14 179.4(13) . . . . ?
C96 N15 C92 C93 2(2) . . . . ?
Zn5 N15 C92 C93 -163.6(11) . . . . ?
N15 C92 C93 C94 -1(2) . . . . ?
N15 C92 C93 C90 177.9(14) . . . . ?
C91 C90 C93 C92 45(2) . . . . ?
C89 C90 C93 C92 -134.4(16) . . . . ?
C91 C90 C93 C94 -135.9(16) . . . . ?
C89 C90 C93 C94 44(2) . . . . ?
C92 C93 C94 C95 0(2) . . . . ?
C90 C93 C94 C95 -179.1(14) . . . . ?
C93 C94 C95 C96 0(2) . . . . ?
C92 N15 C96 C95 -2(2) . . . . ?
Zn5 N15 C96 C95 165.3(12) . . . . ?
C92 N15 C96 C97 177.2(15) . . . . ?
Zn5 N15 C96 C97 -15.6(19) . . . . ?
C94 C95 C96 N15 1(3) . . . . ?
C94 C95 C96 C97 -178.4(16) . . . . ?
C98 N16 C97 C96 167.3(13) . . . . ?
Zn5 N16 C97 C96 9(2) . . . . ?
N15 C96 C97 N16 5(3) . . . . ?
C95 C96 C97 N16 -176.1(17) . . . . ?
C97 N16 C98 C103 141.9(13) . . . . ?
Zn5 N16 C98 C103 -61.3(10) . . . . ?
C97 N16 C98 C99 -33.6(17) . . . . ?
Zn5 N16 C98 C99 123.2(9) . . . . ?
C103 C98 C99 C100 -0.1 . . . . ?
N16 C98 C99 C100 175.4(8) . . . . ?
C98 C99 C100 C101 -0.1 . . . . ?
C99 C100 C101 C102 0.3 . . . . ?
C99 C100 C101 C104 -178.5 . . . . ?
C100 C101 C102 C103 -0.3 . . . . ?
C104 C101 C102 C103 178.5 . . . . ?
C101 C102 C103 C98 0.1 . . . . ?
C99 C98 C103 C102 0.1 . . . . ?
N16 C98 C103 C102 -175.5(8) . . . . ?
C112 N17 C105 C110 144.7(10) . . . . ?
Zn5 N17 C105 C110 -53.5(9) . . . . ?
C112 N17 C105 C106 -38.8(15) . . . . ?
Zn5 N17 C105 C106 123.0(8) . . . . ?
C110 C105 C106 C107 -0.1 . . . . ?
N17 C105 C106 C107 -176.7(7) . . . . ?
C105 C106 C107 C108 -0.1 . . . . ?
C106 C107 C108 C109 0.3 . . . . ?
C106 C107 C108 C111 -178.5 . . . . ?
C107 C108 C109 C110 -0.3 . . . . ?
C111 C108 C109 C110 178.5 . . . . ?
C108 C109 C110 C105 0.1 . . . . ?
C106 C105 C110 C109 0.1 . . . . ?
N17 C105 C110 C109 176.7(7) . . . . ?
C105 N17 C112 C113 177.7(11) . . . . ?
Zn5 N17 C112 C113 13.3(16) . . . . ?
C117 N18 C113 C114 -1(2) . . . . ?
Zn5 N18 C113 C114 172.0(11) . . . . ?
C117 N18 C113 C112 177.0(13) . . . . ?
Zn5 N18 C113 C112 -10.2(17) . . . . ?
N17 C112 C113 N18 -3(2) . . . . ?
N17 C112 C113 C114 174.7(13) . . . . ?
N18 C113 C114 C115 2(2) . . . . ?
C112 C113 C114 C115 -176.0(14) . . . . ?
C113 C114 C115 C116 0(2) . . . . ?
C114 C115 C116 C117 -3(2) . . . . ?
C114 C115 C116 C119 -179.3(14) . . . . ?
C113 N18 C117 C116 -2(2) . . . . ?
Zn5 N18 C117 C116 -174.0(10) . . . . ?
C115 C116 C117 N18 4(2) . . . . ?
C119 C116 C117 N18 -179.5(14) . . . . ?
C122 N19 C118 C119 -1(2) . . . . ?
Zn1 N19 C118 C119 -168.6(11) . . . . ?
N19 C118 C119 C120 3(2) . . . . ?
N19 C118 C119 C116 175.5(13) . . . . ?
C117 C116 C119 C118 54(2) . . . . ?
C115 C116 C119 C118 -130.0(16) . . . . ?
C117 C116 C119 C120 -133.8(15) . . . . ?
C115 C116 C119 C120 42(2) . . . . ?
C118 C119 C120 C121 -3(2) . . . . ?
C116 C119 C120 C121 -175.1(14) . . . . ?
C119 C120 C121 C122 0(2) . . . . ?
C120 C121 C122 N19 2(2) . . . . ?
C120 C121 C122 C123 176.2(14) . . . . ?
C118 N19 C122 C121 -2(2) . . . . ?
Zn1 N19 C122 C121 168.3(12) . . . . ?
C118 N19 C122 C123 -176.5(12) . . . . ?
Zn1 N19 C122 C123 -6.6(14) . . . . ?
C124 N20 C123 C122 178.2(12) . . . . ?
Zn1 N20 C123 C122 14.6(18) . . . . ?
C121 C122 C123 N20 178.9(15) . . . . ?
N19 C122 C123 N20 -6(2) . . . . ?
C123 N20 C124 C125 -46.4(17) . . . . ?
Zn1 N20 C124 C125 114.6(9) . . . . ?
C123 N20 C124 C129 150.0(12) . . . . ?
Zn1 N20 C124 C129 -49.0(13) . . . . ?
C129 C124 C125 C126 -0.1 . . . . ?
N20 C124 C125 C126 -163.9(11) . . . . ?
C124 C125 C126 C127 -0.1 . . . . ?
C125 C126 C127 C128 0.3 . . . . ?
C125 C126 C127 C130 -178.5 . . . . ?
C126 C127 C128 C129 -0.3 . . . . ?
C130 C127 C128 C129 178.5 . . . . ?
C127 C128 C129 C124 0.1 . . . . ?
C125 C124 C129 C128 0.1 . . . . ?
N20 C124 C129 C128 163.5(11) . . . . ?
C135 N23 C131 C132 4.7(18) . . . . ?
Zn2 N23 C131 C132 -178.0(8) . . . . ?
N23 C131 C132 C133 -1.3(18) . . . . ?
N23 C131 C132 C145 -179.8(11) . . . 2_655 ?
C131 C132 C133 C134 0.0(19) . . . . ?
C145 C132 C133 C134 178.5(12) 2_655 . . . ?
C132 C133 C134 C135 -2(2) . . . . ?
C131 N23 C135 C134 -6.7(18) . . . . ?
Zn2 N23 C135 C134 175.6(10) . . . . ?
C131 N23 C135 C136 174.6(11) . . . . ?
Zn2 N23 C135 C136 -3.1(14) . . . . ?
C133 C134 C135 N23 6(2) . . . . ?
C133 C134 C135 C136 -175.8(13) . . . . ?
C137 N24 C136 C135 176.3(11) . . . . ?
Zn2 N24 C136 C135 8.0(16) . . . . ?
N23 C135 C136 N24 -3.5(19) . . . . ?
C134 C135 C136 N24 177.8(13) . . . . ?
C136 N24 C137 C138 145.1(11) . . . . ?
Zn2 N24 C137 C138 -49.2(13) . . . . ?
C136 N24 C137 C142 -35.4(15) . . . . ?
Zn2 N24 C137 C142 130.3(11) . . . . ?
N24 C137 C138 C139 179.4(10) . . . . ?
C142 C137 C138 C139 -0.1 . . . . ?
C137 C138 C139 C140 -0.1 . . . . ?
C138 C139 C140 C141 0.3 . . . . ?
C138 C139 C140 C143 -178.5 . . . . ?
C139 C140 C141 C142 -0.3 . . . . ?
C143 C140 C141 C142 178.5 . . . . ?
C140 C141 C142 C137 0.1 . . . . ?
N24 C137 C142 C141 -179.4(11) . . . . ?
C138 C137 C142 C141 0.1 . . . . ?
C148 N21 C144 C145 2(2) . . . . ?
Zn3 N21 C144 C145 -179.4(9) . . . . ?
N21 C144 C145 C146 0(2) . . . . ?
N21 C144 C145 C132 -176.2(13) . . . 2_655 ?
C144 C145 C146 C147 1(2) . . . . ?
C132 C145 C146 C147 176.9(13) 2_655 . . . ?
C145 C146 C147 C148 -3(2) . . . . ?
C146 C147 C148 N21 5(2) . . . . ?
C146 C147 C148 C149 -168.9(15) . . . . ?
C144 N21 C148 C147 -4(2) . . . . ?
Zn3 N21 C148 C147 176.8(12) . . . . ?
C144 N21 C148 C149 170.1(14) . . . . ?
Zn3 N21 C148 C149 -9.0(16) . . . . ?
C150 N22 C149 C148 -167.1(14) . . . . ?
Zn3 N22 C149 C148 9.2(19) . . . . ?
C147 C148 C149 N22 173.8(15) . . . . ?
N21 C148 C149 N22 0(2) . . . . ?
C149 N22 C150 C155 -124.0(14) . . . . ?
Zn3 N22 C150 C155 60.6(15) . . . . ?
C149 N22 C150 C151 52.2(16) . . . . ?
Zn3 N22 C150 C151 -123.2(11) . . . . ?
C155 C150 C151 C152 -0.1 . . . . ?
N22 C150 C151 C152 -176.3(12) . . . . ?
C150 C151 C152 C153 -0.1 . . . . ?
C151 C152 C153 C154 0.3 . . . . ?
C151 C152 C153 C156 -178.5 . . . . ?
C152 C153 C154 C155 -0.3 . . . . ?
C156 C153 C154 C155 178.5 . . . . ?
C153 C154 C155 C150 0.1 . . . . ?
C151 C150 C155 C154 0.1 . . . . ?
N22 C150 C155 C154 176.4(12) . . . . ?
C161 N29 C157 C158 2(2) . . . . ?
Zn4 N29 C157 C158 179.9(9) . . . . ?
N29 C157 C158 C159 -1.3(19) . . . . ?
N29 C157 C158 C192 -179.2(13) . . . 2_655 ?
C157 C158 C159 C160 2(2) . . . . ?
C192 C158 C159 C160 179.8(14) 2_655 . . . ?
C158 C159 C160 C161 -3(2) . . . . ?
C157 N29 C161 C160 -3(2) . . . . ?
Zn4 N29 C161 C160 178.9(11) . . . . ?
C157 N29 C161 C162 -180.0(13) . . . . ?
Zn4 N29 C161 C162 1.7(16) . . . . ?
C159 C160 C161 N29 3(2) . . . . ?
C159 C160 C161 C162 -179.6(15) . . . . ?
C163 N30 C162 C161 -178.3(15) . . . . ?
Zn4 N30 C162 C161 13.5(18) . . . . ?
N29 C161 C162 N30 -11(2) . . . . ?
C160 C161 C162 N30 172.1(14) . . . . ?
C162 N30 C163 C164 -128.4(15) . . . . ?
Zn4 N30 C163 C164 37.8(18) . . . . ?
C162 N30 C163 C168 50.2(19) . . . . ?
Zn4 N30 C163 C168 -143.6(11) . . . . ?
C168 C163 C164 C165 -0.1 . . . . ?
N30 C163 C164 C165 178.5(14) . . . . ?
C163 C164 C165 C166 -0.1 . . . . ?
C164 C165 C166 C167 0.3 . . . . ?
C164 C165 C166 C169 -178.5 . . . . ?
C165 C166 C167 C168 -0.3 . . . . ?
C169 C166 C167 C168 178.5 . . . . ?
C166 C167 C168 C163 0.1 . . . . ?
C164 C163 C168 C167 0.1 . . . . ?
N30 C163 C168 C167 -178.5(13) . . . . ?
C174 N27 C170 C171 1(2) . . . . ?
Zn5 N27 C170 C171 179.5(10) . . . . ?
N27 C170 C171 C171 178.5(16) . . . 2_655 ?
N27 C170 C171 C172 3(2) . . . . ?
C170 C171 C172 C173 -4(2) . . . . ?
C171 C171 C172 C173 -179.9(18) 2_655 . . . ?
C171 C172 C173 C174 1(3) . . . . ?
C172 C173 C174 C175 -174.6(17) . . . . ?
C172 C173 C174 N27 4(3) . . . . ?
C170 N27 C174 C173 -5(2) . . . . ?
Zn5 N27 C174 C173 176.6(13) . . . . ?
C170 N27 C174 C175 173.6(13) . . . . ?
Zn5 N27 C174 C175 -4.8(16) . . . . ?
C176 N28 C175 C174 -163.3(18) . . . . ?
C276 N28 C175 C174 164.6(18) . . . . ?
Zn5 N28 C175 C174 2(2) . . . . ?
C173 C174 C175 N28 -179.9(19) . . . . ?
N27 C174 C175 N28 2(3) . . . . ?
C175 N28 C176 C181 -141.7(14) . . . . ?
C276 N28 C176 C181 -40.9(9) . . . . ?
Zn5 N28 C176 C181 57.0(16) . . . . ?
C175 N28 C176 C177 26(2) . . . . ?
C276 N28 C176 C177 126.3(10) . . . . ?
Zn5 N28 C176 C177 -135.7(13) . . . . ?
C181 C176 C177 C178 -0.1 . . . . ?
N28 C176 C177 C178 -166.6(18) . . . . ?
C176 C177 C178 C179 -0.1 . . . . ?
C177 C178 C179 C180 0.3 . . . . ?
C177 C178 C179 C182 -178.5 . . . . ?
C178 C179 C180 C181 -0.3 . . . . ?
C182 C179 C180 C181 178.5 . . . . ?
C179 C180 C181 C176 0.1 . . . . ?
C177 C176 C181 C180 0.1 . . . . ?
N28 C176 C181 C180 168.4(16) . . . . ?
C175 N28 C276 C277 -6(2) . . . . ?
C176 N28 C276 C277 -100.7(8) . . . . ?
Zn5 N28 C276 C277 152.3(10) . . . . ?
C175 N28 C276 C281 170.3(14) . . . . ?
C176 N28 C276 C281 75.3(13) . . . . ?
Zn5 N28 C276 C281 -32(2) . . . . ?
C281 C276 C277 C278 -0.1 . . . . ?
N28 C276 C277 C278 176.0(17) . . . . ?
C276 C277 C278 C279 -0.1 . . . . ?
C277 C278 C279 C280 0.3 . . . . ?
C277 C278 C279 C282 -178.5 . . . . ?
C278 C279 C280 C281 -0.3 . . . . ?
C282 C279 C280 C281 178.5 . . . . ?
C279 C280 C281 C276 0.1 . . . . ?
C277 C276 C281 C280 0.1 . . . . ?
N28 C276 C281 C280 -175.8(18) . . . . ?
C195 N25 C191 C192 3(2) . . . . ?
Zn1 N25 C191 C192 179.8(10) . . . . ?
N25 C191 C192 C193 1(2) . . . . ?
N25 C191 C192 C158 -177.6(13) . . . 2_655 ?
C191 C192 C193 C194 -4(2) . . . . ?
C158 C192 C193 C194 174.4(16) 2_655 . . . ?
C192 C193 C194 C195 3(3) . . . . ?
C193 C194 C195 N25 2(2) . . . . ?
C193 C194 C195 C196 -178.5(15) . . . . ?
C191 N25 C195 C194 -5(2) . . . . ?
Zn1 N25 C195 C194 178.3(13) . . . . ?
C191 N25 C195 C196 175.7(12) . . . . ?
Zn1 N25 C195 C196 -1.5(15) . . . . ?
C197 N26 C196 C195 -179.0(16) . . . . ?
Zn1 N26 C196 C195 10.3(18) . . . . ?
C194 C195 C196 N26 174.1(15) . . . . ?
N25 C195 C196 N26 -6(2) . . . . ?
C196 N26 C197 C198 -147.7(14) . . . . ?
Zn1 N26 C197 C198 21(2) . . . . ?
C196 N26 C197 C202 31(2) . . . . ?
Zn1 N26 C197 C202 -159.3(10) . . . . ?
C202 C197 C198 C199 0.0 . . . . ?
N26 C197 C198 C199 179(2) . . . . ?
C197 C198 C199 C200 0.0 . . . . ?
C198 C199 C200 C201 0.0 . . . . ?
C198 C199 C200 C203 173(3) . . . . ?
C199 C200 C201 C202 0.0 . . . . ?
C203 C200 C201 C202 -173(3) . . . . ?
C200 C201 C202 C197 0.0 . . . . ?
C198 C197 C202 C201 0.0 . . . . ?
N26 C197 C202 C201 -179(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        16.97
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.096

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.752 0.251 0.750 1690 744 ' '
2 0.273 0.274 0.086 203 44 ' '
3 0.227 0.274 0.414 203 57 ' '
4 0.538 0.376 0.122 12 3 ' '
5 0.962 0.376 0.378 12 2 ' '
6 0.248 0.749 0.250 1689 747 ' '
7 0.773 0.726 0.586 203 41 ' '
8 0.727 0.726 0.914 203 55 ' '
9 0.038 0.624 0.622 12 5 ' '
10 0.462 0.624 0.878 12 4 ' '
_platon_squeeze_details          
;
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile. diethyl ether'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1047196'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C156 H132 Co4 N24, Br4 Co, 6(B F4)'
_chemical_formula_sum            'C156 H132 B6 Br4 Co5 F24 N24'
_chemical_formula_weight         3478.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'z, x, y'
'z+1/2, -x, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'y, z, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+3/4'
'-x+3/4, z+3/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+1/4, -z+3/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1, z+1'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'z, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z, -x+1, y+1'
'-z+1/2, x+1, -y+1/2'
'y, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y, -z+1, x+1'
'y+3/4, x+3/4, -z+5/4'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, -x+5/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+5/4'
'-x+3/4, z+5/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'x+1/4, -z+5/4, y+5/4'
'z+3/4, y+3/4, -x+5/4'
'z+1/4, -y+5/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'x+1, -y, -z+1'
'z+1/2, x, y+1/2'
'z+1, -x, -y+1'
'-z+1/2, -x+1/2, y+1'
'-z+1, x+1/2, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1, z+1/2, -x+1/2'
'y+1, -z, -x+1'
'-y+1/2, -z+1/2, x+1'
'y+5/4, x+1/4, -z+5/4'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+5/4, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+5/4'
'-x+5/4, z+3/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+1/4, -x+5/4'
'z+3/4, -y+3/4, x+5/4'
'-z+5/4, y+3/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1, y+1, -z'
'x+1, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'z+1, -x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1, -y'
'y+1/2, z+1/2, x'
'-y+1, z+1, -x'
'y+1, -z+1/2, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, -x+5/4, z+3/4'
'-y+5/4, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+3/4'
'-x+5/4, z+5/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'x+3/4, -z+5/4, y+3/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+5/4, x+3/4'
'-z+5/4, y+5/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'

_cell_length_a                   34.5284(4)
_cell_length_b                   34.5284(4)
_cell_length_c                   34.5284(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     41165.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5146
_cell_measurement_theta_min      3.6177
_cell_measurement_theta_max      61.0650

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14056
_exptl_absorpt_coefficient_mu    4.560
_exptl_absorpt_correction_T_min  0.71520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13531
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         50.43
_reflns_number_total             1804
_reflns_number_gt                1413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_number_reflns         1804
_refine_ls_number_parameters     117
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34997(3) 0.34997(3) 0.34997(3) 0.1269(8) Uani 1 3 d S . .
N2 N 0.3233(3) 0.3946(2) 0.3792(2) 0.142(3) Uani 1 1 d . . .
Br1 Br 0.209474(17) 0.290526(17) 0.290526(17) 0.0948(6) Uani 1 3 d S . .
Co2 Co 0.2500 0.2500 0.2500 0.0874(9) Uani 1 12 d S . .
N1 N 0.29835(14) 0.32318(16) 0.37125(15) 0.121(2) Uani 1 1 d G . .
C1 C 0.28927(14) 0.28403(15) 0.36893(14) 0.103(2) Uani 1 1 d G . .
H1 H 0.3071 0.2664 0.3576 0.124 Uiso 1 1 calc R . .
C2 C 0.25408(16) 0.27065(13) 0.38320(15) 0.103(2) Uani 1 1 d G . .
C3 C 0.22798(13) 0.2964(2) 0.39978(15) 0.132(3) Uani 1 1 d G . .
H3 H 0.2039 0.2873 0.4095 0.158 Uiso 1 1 calc R . .
C4 C 0.23705(18) 0.33556(18) 0.40211(16) 0.145(3) Uani 1 1 d G . .
H4 H 0.2192 0.3532 0.4134 0.174 Uiso 1 1 calc R . .
C5 C 0.2722(2) 0.34895(12) 0.38784(17) 0.120(3) Uani 1 1 d G . .
C7 C 0.2863(4) 0.3879(3) 0.3920(4) 0.175(4) Uani 1 1 d . . .
H7 H 0.2708 0.4079 0.4031 0.210 Uiso 1 1 calc R . .
C8 C 0.3340(3) 0.4307(3) 0.3905(4) 0.191(5) Uani 1 1 d GU . .
C9 C 0.3453(4) 0.4561(4) 0.3611(3) 0.289(10) Uani 1 1 d GU . .
H9 H 0.3465 0.4473 0.3351 0.347 Uiso 1 1 calc R . .
C10 C 0.3550(4) 0.4944(4) 0.3699(3) 0.343(12) Uani 1 1 d GU . .
H10 H 0.3627 0.5114 0.3497 0.412 Uiso 1 1 calc R . .
C11 C 0.3535(3) 0.5081(3) 0.4081(4) 0.264(9) Uani 1 1 d GU . .
C13 C 0.3422(4) 0.4822(4) 0.4373(3) 0.380(15) Uani 1 1 d GU . .
H13 H 0.3411 0.4909 0.4634 0.455 Uiso 1 1 calc R . .
C12 C 0.3325(4) 0.4439(4) 0.4287(4) 0.319(11) Uani 1 1 d GU . .
H12 H 0.3248 0.4268 0.4489 0.383 Uiso 1 1 calc R . .
C14 C 0.3631(5) 0.5497(3) 0.4174(6) 0.330(12) Uani 1 1 d GU . .
H14A H 0.3605 0.5539 0.4454 0.495 Uiso 1 1 calc R . .
H14B H 0.3452 0.5668 0.4035 0.495 Uiso 1 1 calc R . .
H14C H 0.3897 0.5553 0.4094 0.495 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 0.000(2) 9 ?
Co1 Co1 0.000(2) 5 ?
Co1 N2 2.060(9) 9 ?
Co1 N2 2.060(9) . ?
Co1 N2 2.060(9) 5 ?
Co1 N1 2.138(4) 9 ?
Co1 N1 2.138(4) . ?
Co1 N1 2.138(4) 5 ?
N2 C8 1.358(12) . ?
N2 C7 1.372(14) . ?
N2 Co1 2.060(9) 9 ?
N2 Co1 2.060(9) 5 ?
Br1 Co2 2.4237(10) . ?
Co2 Br1 2.4237(10) 76_455 ?
Co2 Br1 2.4238(10) 50_554 ?
Co2 Br1 2.4238(10) 27_545 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 Co1 2.138(4) 9 ?
N1 Co1 2.138(4) 5 ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 C2 1.453(8) 50_554 ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C7 1.437(12) . ?
C7 H7 0.9500 . ?
C8 C12 1.3964 . ?
C8 C9 1.3965 . ?
C9 C10 1.3964 . ?
C9 H9 0.9500 . ?
C10 C11 1.4020 . ?
C10 H10 0.9500 . ?
C11 C13 1.4023 . ?
C11 C14 1.5073 . ?
C13 C12 1.3963 . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
Co1 Co1 Co1 0(10) 9 5 ?
Co1 Co1 N2 0(10) 9 9 ?
Co1 Co1 N2 0(10) 5 9 ?
Co1 Co1 N2 0(10) 9 . ?
Co1 Co1 N2 0(10) 5 . ?
N2 Co1 N2 100.8(3) 9 . ?
Co1 Co1 N2 0(10) 9 5 ?
Co1 Co1 N2 0(10) 5 5 ?
N2 Co1 N2 100.8(3) 9 5 ?
N2 Co1 N2 100.8(3) . 5 ?
Co1 Co1 N1 0(10) 9 9 ?
Co1 Co1 N1 0(10) 5 9 ?
N2 Co1 N1 77.4(3) 9 9 ?
N2 Co1 N1 87.5(3) . 9 ?
N2 Co1 N1 171.6(3) 5 9 ?
Co1 Co1 N1 0(10) 9 . ?
Co1 Co1 N1 0(10) 5 . ?
N2 Co1 N1 171.6(3) 9 . ?
N2 Co1 N1 77.4(3) . . ?
N2 Co1 N1 87.5(3) 5 . ?
N1 Co1 N1 94.3(2) 9 . ?
Co1 Co1 N1 0(10) 9 5 ?
Co1 Co1 N1 0(10) 5 5 ?
N2 Co1 N1 87.5(3) 9 5 ?
N2 Co1 N1 171.6(3) . 5 ?
N2 Co1 N1 77.4(3) 5 5 ?
N1 Co1 N1 94.3(2) 9 5 ?
N1 Co1 N1 94.3(2) . 5 ?
C8 N2 C7 108.3(10) . . ?
C8 N2 Co1 135.0(9) . 9 ?
C7 N2 Co1 116.7(6) . 9 ?
C8 N2 Co1 135.0(9) . . ?
C7 N2 Co1 116.7(6) . . ?
Co1 N2 Co1 0.00(10) 9 . ?
C8 N2 Co1 135.0(9) . 5 ?
C7 N2 Co1 116.7(6) . 5 ?
Co1 N2 Co1 0.00(10) 9 5 ?
Co1 N2 Co1 0.00(10) . 5 ?
Br1 Co2 Br1 109.5 . 76_455 ?
Br1 Co2 Br1 109.5 . 50_554 ?
Br1 Co2 Br1 109.5 76_455 50_554 ?
Br1 Co2 Br1 109.5 . 27_545 ?
Br1 Co2 Br1 109.471(1) 76_455 27_545 ?
Br1 Co2 Br1 109.5 50_554 27_545 ?
C1 N1 C5 120.0 . . ?
C1 N1 Co1 126.1(4) . 9 ?
C5 N1 Co1 113.9(4) . 9 ?
C1 N1 Co1 126.1(4) . . ?
C5 N1 Co1 113.9(4) . . ?
Co1 N1 Co1 0.00(3) 9 . ?
C1 N1 Co1 126.1(4) . 5 ?
C5 N1 Co1 113.9(4) . 5 ?
Co1 N1 Co1 0.00(3) 9 5 ?
Co1 N1 Co1 0.00(3) . 5 ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C2 119.7(7) . 50_554 ?
C3 C2 C2 120.1(7) . 50_554 ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C7 124.8(7) . . ?
N1 C5 C7 115.0(7) . . ?
N2 C7 C5 116.0(9) . . ?
N2 C7 H7 122.0 . . ?
C5 C7 H7 122.0 . . ?
N2 C8 C12 124.2(10) . . ?
N2 C8 C9 116.3(10) . . ?
C12 C8 C9 119.4 . . ?
C10 C9 C8 120.1 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C13 118.1 . . ?
C10 C11 C14 120.9 . . ?
C13 C11 C14 120.9 . . ?
C12 C13 C11 121.1 . . ?
C12 C13 H13 119.5 . . ?
C11 C13 H13 119.5 . . ?
C13 C12 C8 120.1 . . ?
C13 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Co1 N2 C8 0.00(3) 9 . . . ?
Co1 Co1 N2 C8 0.00(3) 5 . . . ?
N2 Co1 N2 C8 -19.2(11) 9 . . . ?
N2 Co1 N2 C8 84.1(10) 5 . . . ?
N1 Co1 N2 C8 -95.9(11) 9 . . . ?
N1 Co1 N2 C8 169.1(11) . . . . ?
N1 Co1 N2 C8 161.3(17) 5 . . . ?
Co1 Co1 N2 C7 0.000(5) 9 . . . ?
Co1 Co1 N2 C7 0.000(5) 5 . . . ?
N2 Co1 N2 C7 163.2(9) 9 . . . ?
N2 Co1 N2 C7 -93.5(11) 5 . . . ?
N1 Co1 N2 C7 86.4(9) 9 . . . ?
N1 Co1 N2 C7 -8.5(9) . . . . ?
N1 Co1 N2 C7 -16(3) 5 . . . ?
Co1 Co1 N2 Co1 0.000(9) 5 . . 9 ?
N2 Co1 N2 Co1 0(44) 9 . . 9 ?
N2 Co1 N2 Co1 0(100) 5 . . 9 ?
N1 Co1 N2 Co1 0(100) 9 . . 9 ?
N1 Co1 N2 Co1 0(100) . . . 9 ?
N1 Co1 N2 Co1 0(100) 5 . . 9 ?
Co1 Co1 N2 Co1 0.000(9) 9 . . 5 ?
N2 Co1 N2 Co1 0(44) 9 . . 5 ?
N2 Co1 N2 Co1 0(100) 5 . . 5 ?
N1 Co1 N2 Co1 0(100) 9 . . 5 ?
N1 Co1 N2 Co1 0(100) . . . 5 ?
N1 Co1 N2 Co1 0(100) 5 . . 5 ?
Co1 Co1 N1 C1 0.00(2) 9 . . . ?
Co1 Co1 N1 C1 0.00(2) 5 . . . ?
N2 Co1 N1 C1 108.0(19) 9 . . . ?
N2 Co1 N1 C1 -173.1(4) . . . . ?
N2 Co1 N1 C1 -71.5(4) 5 . . . ?
N1 Co1 N1 C1 100.3(2) 9 . . . ?
N1 Co1 N1 C1 5.7(4) 5 . . . ?
Co1 Co1 N1 C5 0.000(19) 9 . . . ?
Co1 Co1 N1 C5 0.000(19) 5 . . . ?
N2 Co1 N1 C5 -70(2) 9 . . . ?
N2 Co1 N1 C5 8.4(3) . . . . ?
N2 Co1 N1 C5 110.0(4) 5 . . . ?
N1 Co1 N1 C5 -78.1(3) 9 . . . ?
N1 Co1 N1 C5 -172.8(3) 5 . . . ?
Co1 Co1 N1 Co1 0.000(3) 5 . . 9 ?
N2 Co1 N1 Co1 0(100) 9 . . 9 ?
N2 Co1 N1 Co1 0(73) . . . 9 ?
N2 Co1 N1 Co1 0(46) 5 . . 9 ?
N1 Co1 N1 Co1 0(100) 9 . . 9 ?
N1 Co1 N1 Co1 0(100) 5 . . 9 ?
Co1 Co1 N1 Co1 0.000(3) 9 . . 5 ?
N2 Co1 N1 Co1 0(100) 9 . . 5 ?
N2 Co1 N1 Co1 0(73) . . . 5 ?
N2 Co1 N1 Co1 0(46) 5 . . 5 ?
N1 Co1 N1 Co1 0(100) 9 . . 5 ?
N1 Co1 N1 Co1 0(100) 5 . . 5 ?
C5 N1 C1 C2 0.0 . . . . ?
Co1 N1 C1 C2 -178.4(4) 9 . . . ?
Co1 N1 C1 C2 -178.4(4) . . . . ?
Co1 N1 C1 C2 -178.4(4) 5 . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C1 C2 C2 -175.6(4) . . . 50_554 ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C2 C3 C4 175.6(4) 50_554 . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C7 -173.7(8) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Co1 N1 C5 C4 178.6(3) 9 . . . ?
Co1 N1 C5 C4 178.6(3) . . . . ?
Co1 N1 C5 C4 178.6(3) 5 . . . ?
C1 N1 C5 C7 174.3(8) . . . . ?
Co1 N1 C5 C7 -7.2(7) 9 . . . ?
Co1 N1 C5 C7 -7.2(7) . . . . ?
Co1 N1 C5 C7 -7.2(7) 5 . . . ?
C8 N2 C7 C5 -170.8(10) . . . . ?
Co1 N2 C7 C5 7.4(15) 9 . . . ?
Co1 N2 C7 C5 7.4(15) . . . . ?
Co1 N2 C7 C5 7.4(15) 5 . . . ?
C4 C5 C7 N2 174.1(8) . . . . ?
N1 C5 C7 N2 0.1(14) . . . . ?
C7 N2 C8 C12 53.9(13) . . . . ?
Co1 N2 C8 C12 -123.8(10) 9 . . . ?
Co1 N2 C8 C12 -123.8(10) . . . . ?
Co1 N2 C8 C12 -123.8(10) 5 . . . ?
C7 N2 C8 C9 -122.9(11) . . . . ?
Co1 N2 C8 C9 59.3(13) 9 . . . ?
Co1 N2 C8 C9 59.3(13) . . . . ?
Co1 N2 C8 C9 59.3(13) 5 . . . ?
N2 C8 C9 C10 176.9(10) . . . . ?
C12 C8 C9 C10 -0.1 . . . . ?
C8 C9 C10 C11 -0.1 . . . . ?
C9 C10 C11 C13 0.3 . . . . ?
C9 C10 C11 C14 -178.5 . . . . ?
C10 C11 C13 C12 -0.3 . . . . ?
C14 C11 C13 C12 178.5 . . . . ?
C11 C13 C12 C8 0.1 . . . . ?
N2 C8 C12 C13 -176.7(11) . . . . ?
C9 C8 C12 C13 0.1 . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        50.43
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.065


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.223 -0.006 -0.002 14338 4911 ' '
2 0.500 0.000 0.000 448 113 ' '
3 0.000 0.000 0.500 448 113 ' '
4 0.625 0.125 0.125 11 1 ' '
5 0.875 0.125 0.375 11 1 ' '
6 0.125 0.125 0.625 11 1 ' '
7 0.375 0.125 0.875 11 1 ' '
8 0.750 0.250 0.250 448 114 ' '
9 0.250 0.250 0.750 448 114 ' '
10 0.875 0.375 0.125 11 1 ' '
11 0.625 0.375 0.375 11 1 ' '
12 0.375 0.375 0.625 11 1 ' '
13 0.125 0.375 0.875 11 1 ' '
14 0.000 0.500 0.000 448 113 ' '
15 0.500 0.500 0.500 448 113 ' '
16 0.125 0.625 0.125 11 1 ' '
17 0.375 0.625 0.375 11 1 ' '
18 0.625 0.625 0.625 11 1 ' '
19 0.875 0.625 0.875 11 1 ' '
20 0.250 0.750 0.250 448 114 ' '
21 0.750 0.750 0.750 448 114 ' '
22 0.375 0.875 0.125 11 1 ' '
23 0.125 0.875 0.375 11 1 ' '
24 0.875 0.875 0.625 11 1 ' '
25 0.625 0.875 0.875 11 1 ' '

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile. diethyl ether'
####################################################################### 
# 
# 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_ir742m
_database_code_depnum_ccdc_archive 'CCDC 1047197'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C156 H132 Co4 N24, 3.04(F6 Sb) 4.96(F6 P) '
_chemical_formula_sum            'C156 H132 Co4 F48 N24 P4.96 Sb3.04'
_chemical_formula_weight         4014.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-c 2yc'
_symmetry_Inl_Tables_number      15


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

_cell_length_a                   43.7451(7)
_cell_length_b                   25.1150(4)
_cell_length_c                   39.7763(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.245(2)
_cell_angle_gamma                90.00
_cell_volume                     43003.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20676
_cell_measurement_theta_min      3.3086
_cell_measurement_theta_max      44.7455

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16032
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measurement_method       'ω scans'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53033
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         44.72
_reflns_number_total             16916
_reflns_number_gt                13176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1958P)²+214.7197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16916
_refine_ls_number_parameters     1592
_refine_ls_number_restraints     1028
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.3025
_refine_ls_wR_factor_gt          0.2879
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.37188(5) 0.39900(9) 0.13514(6) 0.0534(7) Uani 1 1 d . . .
Co2 Co 0.34941(5) 0.20215(9) 0.34195(6) 0.0524(7) Uani 1 1 d . . .
Co3 Co 0.38617(5) 0.01304(9) 0.13661(6) 0.0593(8) Uani 1 1 d . . .
Co4 Co 0.18713(5) 0.18846(10) 0.13890(7) 0.0640(8) Uani 1 1 d . . .
N1 N 0.3473(3) 0.4710(4) 0.1415(4) 0.059(3) Uani 1 1 d . A .
N2 N 0.3619(3) 0.3920(5) 0.1854(3) 0.051(3) Uani 1 1 d . A .
N3 N 0.3725(3) 0.2540(5) 0.3124(3) 0.051(3) Uani 1 1 d . A .
N4 N 0.3967(3) 0.1959(5) 0.3663(3) 0.060(3) Uani 1 1 d . . .
N5 N 0.3740(3) 0.4036(5) 0.0822(3) 0.071(4) Uani 1 1 d U B .
N8 N 0.1580(2) 0.2420(5) 0.1596(3) 0.069(4) Uani 1 1 d . . .
N9 N 0.4184(3) 0.4210(5) 0.1560(3) 0.056(3) Uani 1 1 d . B .
N10 N 0.3965(3) 0.3254(5) 0.1357(3) 0.055(3) Uani 1 1 d . B .
N11 N 0.3860(3) 0.0890(5) 0.1123(4) 0.063(4) Uani 1 1 d . . .
N12 N 0.3758(3) -0.0070(5) 0.0826(3) 0.058(4) Uani 1 1 d . B .
N13 N 0.3785(3) -0.0602(5) 0.1584(3) 0.063(3) Uani 1 1 d . . .
N15 N 0.2192(3) 0.1445(5) 0.1145(4) 0.062(3) Uani 1 1 d U . .
N16 N 0.1703(3) 0.2033(5) 0.0855(4) 0.079(4) Uani 1 1 d . B .
N17 N 0.1650(3) 0.1135(5) 0.1461(4) 0.060(3) Uani 1 1 d U . .
N18 N 0.2076(3) 0.1677(5) 0.1896(3) 0.060(4) Uani 1 1 d . B .
N19 N 0.3040(3) 0.2191(6) 0.3142(3) 0.055(3) Uani 1 1 d . . .
N20 N 0.3358(4) 0.2692(5) 0.3677(3) 0.064(4) Uani 1 1 d . . .
N21 N 0.4355(3) 0.0160(5) 0.1441(4) 0.067(4) Uani 1 1 d U D .
N22 N 0.3990(3) 0.0441(5) 0.1872(3) 0.061(4) Uani 1 1 d . . .
N23 N 0.3560(3) 0.1323(5) 0.3126(3) 0.050(3) Uani 1 1 d . D .
N24 N 0.3291(3) 0.1409(5) 0.3682(3) 0.055(3) Uani 1 1 d . . .
C1 C 0.3409(4) 0.5131(6) 0.1174(4) 0.120(3) Uiso 1 1 d GD . .
C2 C 0.3653(3) 0.5373(7) 0.1049(5) 0.120(3) Uiso 0.506(13) 1 d PGU A 1
H2 H 0.3859 0.5239 0.1112 0.144 Uiso 0.506(13) 1 calc PR A 1
C3 C 0.3597(3) 0.5812(7) 0.0831(4) 0.120(3) Uiso 0.506(13) 1 d PGU A 1
H3 H 0.3765 0.5975 0.0748 0.144 Uiso 0.506(13) 1 calc PR A 1
C4 C 0.3296(3) 0.6018(5) 0.0734(3) 0.120(3) Uiso 1 1 d GD A .
C5 C 0.3053(3) 0.5772(7) 0.0862(4) 0.120(3) Uiso 0.506(13) 1 d PGU A 1
H5 H 0.2848 0.5906 0.0800 0.144 Uiso 0.506(13) 1 calc PR A 1
C6 C 0.3108(4) 0.5332(7) 0.1080(5) 0.120(3) Uiso 0.506(13) 1 d PGU A 1
H6 H 0.2941 0.5170 0.1164 0.144 Uiso 0.506(13) 1 calc PR A 1
C7 C 0.3235(4) 0.6484(6) 0.0492(4) 0.120(3) Uiso 1 1 d G A .
H7A H 0.3219 0.6358 0.0257 0.181 Uiso 1 1 calc R . .
H7B H 0.3406 0.6740 0.0544 0.181 Uiso 1 1 calc R . .
H7C H 0.3040 0.6657 0.0520 0.181 Uiso 1 1 calc R . .
C2' C 0.3446(5) 0.5693(7) 0.1311(3) 0.120(3) Uiso 0.494(13) 1 d PGDU A 2
H2' H 0.3506 0.5754 0.1549 0.144 Uiso 0.494(13) 1 calc PR A 2
C3' C 0.3391(4) 0.6122(5) 0.1086(3) 0.120(3) Uiso 0.494(13) 1 d PGDU A 2
H3' H 0.3416 0.6477 0.1167 0.144 Uiso 0.494(13) 1 calc PR A 2
C5' C 0.3269(4) 0.5510(5) 0.0612(3) 0.120(3) Uiso 0.494(13) 1 d PGDU A 2
H5' H 0.3212 0.5448 0.0374 0.144 Uiso 0.494(13) 1 calc PR A 2
C6' C 0.3324(5) 0.5082(5) 0.0838(4) 0.120(3) Uiso 0.494(13) 1 d PGDU A 2
H6' H 0.3300 0.4732 0.0745 0.144 Uiso 0.494(13) 1 calc PR A 2
C8 C 0.3351(4) 0.4726(6) 0.1684(5) 0.062(4) Uani 1 1 d . . .
H8 H 0.3221 0.5014 0.1724 0.075 Uiso 1 1 calc R A .
C9 C 0.3419(3) 0.4286(7) 0.1928(4) 0.058(4) Uani 1 1 d . A .
C10 C 0.3312(4) 0.4256(8) 0.2243(5) 0.084(6) Uani 1 1 d . . .
H10 H 0.3159 0.4502 0.2288 0.100 Uiso 1 1 calc R A .
C11 C 0.3420(4) 0.3889(7) 0.2479(4) 0.064(5) Uani 1 1 d . A .
H11 H 0.3349 0.3875 0.2691 0.076 Uiso 1 1 calc R . .
C12 C 0.3637(3) 0.3533(6) 0.2403(4) 0.051(4) Uani 1 1 d . . .
C13 C 0.3726(3) 0.3556(6) 0.2090(4) 0.049(4) Uani 1 1 d . A .
H13 H 0.3871 0.3300 0.2038 0.058 Uiso 1 1 calc R . .
C14 C 0.3608(3) 0.2845(6) 0.2858(4) 0.050(4) Uani 1 1 d . . .
H14 H 0.3388 0.2843 0.2787 0.060 Uiso 1 1 calc R A .
C15 C 0.3778(3) 0.3163(6) 0.2677(4) 0.052(4) Uani 1 1 d U A .
C16 C 0.4100(4) 0.3124(7) 0.2767(4) 0.070(5) Uani 1 1 d . . .
H16 H 0.4229 0.3312 0.2640 0.084 Uiso 1 1 calc R A .
C17 C 0.4230(4) 0.2811(8) 0.3039(5) 0.085(6) Uani 1 1 d . A .
H17 H 0.4449 0.2789 0.3106 0.102 Uiso 1 1 calc R . .
C18 C 0.4036(4) 0.2532(6) 0.3213(4) 0.061(4) Uani 1 1 d . . .
C19 C 0.4157(4) 0.2225(7) 0.3519(4) 0.069(5) Uani 1 1 d . A .
H19 H 0.4373 0.2223 0.3610 0.083 Uiso 1 1 calc R . .
C20 C 0.4090(2) 0.1664(4) 0.3957(2) 0.077(5) Uiso 1 1 d G . .
C21 C 0.4084(2) 0.1109(4) 0.3937(2) 0.109(7) Uiso 1 1 d G . .
H21 H 0.3986 0.0939 0.3732 0.130 Uiso 1 1 calc R . .
C22 C 0.4220(3) 0.0803(4) 0.4217(2) 0.122(7) Uiso 1 1 d G . .
H22 H 0.4215 0.0426 0.4201 0.147 Uiso 1 1 calc R . .
C23 C 0.4366(2) 0.1044(4) 0.4521(2) 0.132(8) Uiso 1 1 d G . .
C24 C 0.4370(3) 0.1602(4) 0.4538(2) 0.194(13) Uiso 1 1 d G . .
H24 H 0.4467 0.1773 0.4742 0.233 Uiso 1 1 calc R . .
C25 C 0.4234(3) 0.1910(4) 0.4259(2) 0.159(10) Uiso 1 1 d G . .
H25 H 0.4239 0.2287 0.4274 0.190 Uiso 1 1 calc R . .
C26 C 0.4521(2) 0.0713(5) 0.4820(2) 0.181(12) Uiso 1 1 d G . .
H26A H 0.4653 0.0443 0.4740 0.272 Uiso 1 1 calc R . .
H26B H 0.4361 0.0538 0.4926 0.272 Uiso 1 1 calc R . .
H26C H 0.4648 0.0943 0.4988 0.272 Uiso 1 1 calc R . .
C27 C 0.3982(2) 0.4283(4) 0.0668(2) 0.091(6) Uiso 1 1 d GD . .
C28 C 0.4293(2) 0.4146(4) 0.07746(19) 0.096(4) Uiso 0.590(11) 1 d PGU B 1
H28 H 0.4347 0.3859 0.0930 0.115 Uiso 0.590(11) 1 calc PR B 1
C29 C 0.4526(2) 0.4430(5) 0.0654(2) 0.096(4) Uiso 0.590(11) 1 d PGU B 1
H29 H 0.4737 0.4334 0.0728 0.115 Uiso 0.590(11) 1 calc PR B 1
C30 C 0.4453(3) 0.4854(4) 0.0424(2) 0.095(4) Uiso 0.590(11) 1 d PGU B 1
C31 C 0.4139(3) 0.4988(4) 0.0321(2) 0.095(4) Uiso 0.590(11) 1 d PGU B 1
H31 H 0.4085 0.5275 0.0166 0.114 Uiso 0.590(11) 1 calc PR B 1
C32 C 0.3905(3) 0.4706(5) 0.0441(2) 0.095(5) Uiso 0.590(11) 1 d PGU B 1
H32 H 0.3694 0.4801 0.0367 0.114 Uiso 0.590(11) 1 calc PR B 1
C33 C 0.4704(3) 0.5151(6) 0.0288(2) 0.101(6) Uiso 0.590(11) 1 d PGU B 1
H33A H 0.4830 0.5353 0.0473 0.152 Uiso 0.590(11) 1 calc PR B 1
H33B H 0.4609 0.5396 0.0108 0.152 Uiso 0.590(11) 1 calc PR B 1
H33C H 0.4837 0.4897 0.0194 0.152 Uiso 0.590(11) 1 calc PR B 1
C28' C 0.4171(3) 0.3835(4) 0.05159(18) 0.097(5) Uiso 0.410(11) 1 d PGDU B 2
H28' H 0.4111 0.3471 0.0506 0.116 Uiso 0.410(11) 1 calc PR B 2
C29' C 0.4434(3) 0.4019(4) 0.0397(2) 0.097(5) Uiso 0.410(11) 1 d PGU B 2
H29' H 0.4547 0.3782 0.0279 0.116 Uiso 0.410(11) 1 calc PR B 2
C30' C 0.4534(2) 0.4548(5) 0.0450(2) 0.096(4) Uiso 0.410(11) 1 d PGU B 2
C31' C 0.4363(3) 0.4888(4) 0.0626(2) 0.096(4) Uiso 0.410(11) 1 d PGU B 2
H31' H 0.4427 0.5247 0.0665 0.115 Uiso 0.410(11) 1 calc PR B 2
C32' C 0.4100(3) 0.4706(4) 0.0746(2) 0.096(4) Uiso 0.410(11) 1 d PGDU B 2
H32' H 0.4011 0.4929 0.0895 0.115 Uiso 0.410(11) 1 calc PR B 2
C33' C 0.4813(3) 0.4748(7) 0.0314(3) 0.099(7) Uiso 0.410(11) 1 d PGU B 2
H33D H 0.4745 0.4995 0.0124 0.149 Uiso 0.410(11) 1 calc PR B 2
H33E H 0.4922 0.4447 0.0232 0.149 Uiso 0.410(11) 1 calc PR B 2
H33F H 0.4953 0.4933 0.0496 0.149 Uiso 0.410(11) 1 calc PR B 2
C34 C 0.3578(5) 0.3641(9) 0.0651(8) 0.071(4) Uiso 0.545(10) 1 d PDU B 1
H34 H 0.3637 0.3456 0.0464 0.085 Uiso 0.545(10) 1 calc PR B 1
N6 N 0.3281(4) 0.3683(7) 0.1127(4) 0.050(4) Uiso 0.545(10) 1 d PGDU B 1
C35 C 0.3295(3) 0.3531(6) 0.0794(4) 0.070(4) Uiso 0.545(10) 1 d PGDU B 1
C36 C 0.3052(4) 0.3244(7) 0.0604(4) 0.070(3) Uiso 0.545(10) 1 d PGU B 1
H36 H 0.3062 0.3141 0.0377 0.085 Uiso 0.545(10) 1 calc PR B 1
C37 C 0.2795(4) 0.3109(7) 0.0747(4) 0.069(3) Uiso 0.545(10) 1 d PGDU B 1
H37 H 0.2629 0.2913 0.0618 0.083 Uiso 0.545(10) 1 calc PR B 1
C38 C 0.2781(4) 0.3261(7) 0.1080(4) 0.069(3) Uiso 0.545(10) 1 d PGDU B 1
C39 C 0.3024(4) 0.3548(8) 0.1270(4) 0.066(3) Uiso 0.545(10) 1 d PGDU B 1
H39 H 0.3014 0.3651 0.1498 0.079 Uiso 0.545(10) 1 calc PR B 1
N7 N 0.2105(4) 0.2645(6) 0.1425(4) 0.040(4) Uiso 0.545(10) 1 d PGDU B 1
C40 C 0.2377(4) 0.2706(5) 0.1295(5) 0.068(4) Uiso 0.545(10) 1 d PGDU B 1
H40 H 0.2501 0.2404 0.1266 0.081 Uiso 0.545(10) 1 calc PR B 1
C41 C 0.2470(4) 0.3210(6) 0.1209(4) 0.069(3) Uiso 0.545(10) 1 d PGDU B 1
C42 C 0.2290(4) 0.3652(5) 0.1252(5) 0.070(3) Uiso 0.545(10) 1 d PGDU B 1
H42 H 0.2354 0.3996 0.1192 0.084 Uiso 0.545(10) 1 calc PR B 1
C43 C 0.2017(4) 0.3591(6) 0.1381(5) 0.070(3) Uiso 0.545(10) 1 d PGDU B 1
H43 H 0.1894 0.3893 0.1411 0.084 Uiso 0.545(10) 1 calc PR B 1
C44 C 0.1925(3) 0.3088(7) 0.1468(3) 0.069(4) Uiso 0.545(10) 1 d PGDU B 1
C34' C 0.3487(7) 0.3985(10) 0.0634(10) 0.069(4) Uiso 0.455(10) 1 d PDU B 2
H34' H 0.3484 0.4070 0.0401 0.083 Uiso 0.455(10) 1 calc PR B 2
N6' N 0.3269(4) 0.3684(9) 0.1056(5) 0.052(4) Uiso 0.455(10) 1 d PGDU B 2
C35' C 0.3194(4) 0.3816(7) 0.0712(5) 0.070(4) Uiso 0.455(10) 1 d PGDU B 2
C36' C 0.2890(5) 0.3766(9) 0.0539(4) 0.071(4) Uiso 0.455(10) 1 d PGU B 2
H36' H 0.2840 0.3856 0.0304 0.086 Uiso 0.455(10) 1 calc PR B 2
C37' C 0.2660(4) 0.3584(9) 0.0711(4) 0.070(3) Uiso 0.455(10) 1 d PGDU B 2
H37' H 0.2453 0.3550 0.0593 0.084 Uiso 0.455(10) 1 calc PR B 2
C38' C 0.2735(4) 0.3452(9) 0.1055(4) 0.068(3) Uiso 0.455(10) 1 d PGDU B 2
C39' C 0.3039(4) 0.3502(10) 0.1228(4) 0.066(3) Uiso 0.455(10) 1 d PGDU B 2
H39' H 0.3090 0.3412 0.1463 0.079 Uiso 0.455(10) 1 calc PR B 2
N7' N 0.2104(5) 0.2623(7) 0.1306(5) 0.042(4) Uiso 0.455(10) 1 d PGDU B 2
C40' C 0.2379(5) 0.2745(7) 0.1195(5) 0.068(4) Uiso 0.455(10) 1 d PGDU B 2
H40' H 0.2479 0.2484 0.1079 0.082 Uiso 0.455(10) 1 calc PR B 2
C41' C 0.2509(4) 0.3250(7) 0.1252(5) 0.069(3) Uiso 0.455(10) 1 d PGDU B 2
C42' C 0.2363(5) 0.3632(7) 0.1421(6) 0.070(3) Uiso 0.455(10) 1 d PGDU B 2
H42' H 0.2451 0.3976 0.1461 0.084 Uiso 0.455(10) 1 calc PR B 2
C43' C 0.2088(5) 0.3509(8) 0.1533(5) 0.069(3) Uiso 0.455(10) 1 d PGDU B 2
H43' H 0.1988 0.3770 0.1649 0.083 Uiso 0.455(10) 1 calc PR B 2
C44' C 0.1958(4) 0.3004(9) 0.1476(3) 0.068(4) Uiso 0.455(10) 1 d PGDU B 2
C45 C 0.1664(4) 0.2905(7) 0.1603(3) 0.070(5) Uiso 1 1 d D . .
H45 H 0.1546 0.3158 0.1703 0.084 Uiso 1 1 calc R B 1
C46 C 0.12949(18) 0.2306(4) 0.1705(2) 0.085(5) Uiso 1 1 d G . .
C47 C 0.10243(17) 0.2594(4) 0.1584(3) 0.143(9) Uiso 1 1 d G B .
H47 H 0.1024 0.2858 0.1413 0.172 Uiso 1 1 calc R . .
C48 C 0.07537(17) 0.2493(4) 0.1714(3) 0.167(11) Uiso 1 1 d G B .
H48 H 0.0571 0.2691 0.1630 0.201 Uiso 1 1 calc R . .
C49 C 0.07471(19) 0.2105(4) 0.1966(3) 0.137(9) Uiso 1 1 d G B .
C50 C 0.1021(2) 0.1821(4) 0.2085(3) 0.128(8) Uiso 1 1 d G B .
H50 H 0.1022 0.1557 0.2256 0.153 Uiso 1 1 calc R . .
C51 C 0.12923(19) 0.1919(4) 0.1956(3) 0.109(7) Uiso 1 1 d G B .
H51 H 0.1476 0.1722 0.2040 0.131 Uiso 1 1 calc R . .
C52 C 0.0453(2) 0.1988(5) 0.2099(3) 0.26(2) Uiso 1 1 d G B .
H52A H 0.0278 0.2175 0.1959 0.384 Uiso 1 1 calc R . .
H52B H 0.0475 0.2109 0.2336 0.384 Uiso 1 1 calc R . .
H52C H 0.0413 0.1604 0.2089 0.384 Uiso 1 1 calc R . .
C53 C 0.43032(16) 0.4724(3) 0.1662(2) 0.068(5) Uiso 1 1 d G B .
C54 C 0.45708(17) 0.4914(4) 0.1556(2) 0.088(6) Uiso 1 1 d G B .
H54 H 0.4668 0.4707 0.1405 0.105 Uiso 1 1 calc R . .
C55 C 0.46952(16) 0.5406(3) 0.1672(2) 0.136(9) Uiso 1 1 d G B .
H55 H 0.4877 0.5532 0.1598 0.164 Uiso 1 1 calc R . .
C56 C 0.45555(16) 0.5719(3) 0.1894(2) 0.103(6) Uiso 1 1 d G B .
C57 C 0.42875(17) 0.5522(3) 0.1999(2) 0.090(6) Uiso 1 1 d G B .
H57 H 0.4190 0.5727 0.2151 0.108 Uiso 1 1 calc R . .
C58 C 0.41619(15) 0.5030(3) 0.18842(17) 0.073(5) Uiso 1 1 d G B .
H58 H 0.3980 0.4903 0.1958 0.088 Uiso 1 1 calc R . .
C59 C 0.46858(19) 0.6257(4) 0.2012(3) 0.144(9) Uiso 1 1 d G B .
H59A H 0.4699 0.6287 0.2260 0.215 Uiso 1 1 calc R . .
H59B H 0.4549 0.6537 0.1898 0.215 Uiso 1 1 calc R . .
H59C H 0.4894 0.6296 0.1955 0.215 Uiso 1 1 calc R . .
C60 C 0.4375(4) 0.3841(7) 0.1589(4) 0.065(4) Uani 1 1 d U . .
H60 H 0.4588 0.3907 0.1677 0.078 Uiso 1 1 calc R B .
C61 C 0.4267(4) 0.3288(7) 0.1484(4) 0.070(5) Uani 1 1 d . B .
C62 C 0.4462(5) 0.2885(8) 0.1486(6) 0.107(8) Uani 1 1 d . . .
H62 H 0.4679 0.2929 0.1561 0.129 Uiso 1 1 calc R B .
C63 C 0.4337(5) 0.2394(9) 0.1375(6) 0.108(7) Uani 1 1 d . B .
H63 H 0.4468 0.2089 0.1401 0.130 Uiso 1 1 calc R . .
C64 C 0.4038(5) 0.2340(7) 0.1231(5) 0.077(5) Uani 1 1 d . . .
C66 C 0.3940(3) 0.1363(7) 0.1266(5) 0.062(4) Uani 1 1 d U . .
H66 H 0.4018 0.1382 0.1504 0.074 Uiso 1 1 calc R B .
C67 C 0.3913(4) 0.1821(8) 0.1077(6) 0.079(5) Uani 1 1 d . B .
C68 C 0.3801(6) 0.1785(8) 0.0734(7) 0.123(8) Uani 1 1 d . . .
H68 H 0.3784 0.2098 0.0598 0.148 Uiso 1 1 calc R B .
C69 C 0.3709(6) 0.1283(9) 0.0577(5) 0.124(9) Uani 1 1 d . B .
H69 H 0.3617 0.1257 0.0343 0.149 Uiso 1 1 calc R . .
C70 C 0.3759(4) 0.0845(8) 0.0781(6) 0.080(5) Uani 1 1 d . . .
C71 C 0.3714(5) 0.0327(8) 0.0639(5) 0.095(7) Uani 1 1 d . B .
H71 H 0.3651 0.0285 0.0399 0.114 Uiso 1 1 calc R . .
C72 C 0.3733(2) -0.0579(3) 0.0678(2) 0.069(5) Uiso 1 1 d GD . .
C73 C 0.35599(18) -0.0984(4) 0.0796(2) 0.100(6) Uiso 0.681(13) 1 d PGU C 1
H73 H 0.3443 -0.0911 0.0970 0.120 Uiso 0.681(13) 1 calc PR C 1
C74 C 0.3559(2) -0.1495(4) 0.0658(2) 0.101(6) Uiso 0.681(13) 1 d PGU C 1
H74 H 0.3441 -0.1768 0.0740 0.121 Uiso 0.681(13) 1 calc PR C 1
C75 C 0.3730(3) -0.1613(4) 0.04010(19) 0.122(8) Uiso 1 1 d GD C .
C76 C 0.3903(3) -0.1203(5) 0.02864(16) 0.092(6) Uiso 0.681(13) 1 d PGU C 1
H76 H 0.4021 -0.1275 0.0113 0.110 Uiso 0.681(13) 1 calc PR C 1
C77 C 0.3905(3) -0.0691(4) 0.04230(19) 0.091(6) Uiso 0.681(13) 1 d PGU C 1
H77 H 0.4023 -0.0417 0.0342 0.110 Uiso 0.681(13) 1 calc PR C 1
C78 C 0.3723(4) -0.2163(5) 0.0247(2) 0.185(12) Uiso 1 1 d G C .
H78A H 0.3709 -0.2133 -0.0001 0.278 Uiso 1 1 calc R . .
H78B H 0.3542 -0.2357 0.0297 0.278 Uiso 1 1 calc R . .
H78C H 0.3913 -0.2355 0.0345 0.278 Uiso 1 1 calc R . .
C80 C 0.4010(2) -0.1015(4) 0.16932(17) 0.085(5) Uiso 1 1 d G C .
C81 C 0.4284(2) -0.0899(4) 0.19200(18) 0.088(6) Uiso 1 1 d G C .
H81 H 0.4325 -0.0545 0.2000 0.106 Uiso 1 1 calc R . .
C82 C 0.4499(2) -0.1302(5) 0.20295(18) 0.108(7) Uiso 1 1 d G C .
H82 H 0.4684 -0.1219 0.2184 0.130 Uiso 1 1 calc R . .
C83 C 0.4444(2) -0.1828(4) 0.1916(2) 0.121(7) Uiso 1 1 d G C .
C84 C 0.4169(2) -0.1938(3) 0.1687(2) 0.138(9) Uiso 1 1 d G C .
H84 H 0.4128 -0.2291 0.1606 0.166 Uiso 1 1 calc R . .
C85 C 0.39534(18) -0.1536(3) 0.15768(18) 0.126(8) Uiso 1 1 d G C .
H85 H 0.3768 -0.1618 0.1422 0.151 Uiso 1 1 calc R . .
C86 C 0.4673(3) -0.2264(5) 0.2041(3) 0.225(16) Uiso 1 1 d G C .
H86A H 0.4861 -0.2109 0.2176 0.337 Uiso 1 1 calc R . .
H86B H 0.4727 -0.2455 0.1845 0.337 Uiso 1 1 calc R . .
H86C H 0.4579 -0.2513 0.2183 0.337 Uiso 1 1 calc R . .
C73' C 0.3440(2) -0.0870(5) 0.0568(2) 0.100(7) Uiso 0.319(13) 1 d PGDU C 2
H73' H 0.3247 -0.0693 0.0561 0.121 Uiso 0.319(13) 1 calc PR C 2
C74' C 0.3445(2) -0.1403(5) 0.0472(2) 0.100(7) Uiso 0.319(13) 1 d PGDU C 2
H74' H 0.3265 -0.1619 0.0454 0.121 Uiso 0.319(13) 1 calc PR C 2
C76' C 0.4006(2) -0.1396(4) 0.05985(16) 0.093(6) Uiso 0.319(13) 1 d PGDU C 2
H76' H 0.4187 -0.1608 0.0663 0.111 Uiso 0.319(13) 1 calc PR C 2
C77' C 0.4001(2) -0.0863(4) 0.06944(18) 0.092(6) Uiso 0.319(13) 1 d PGDU C 2
H77' H 0.4193 -0.0689 0.0775 0.111 Uiso 0.319(13) 1 calc PR C 2
C87 C 0.3503(4) -0.0711(7) 0.1616(4) 0.071(5) Uani 1 1 d . . .
H87 H 0.3453 -0.1039 0.1713 0.085 Uiso 1 1 calc R . .
N14 N 0.33718(17) 0.0145(4) 0.1363(2) 0.057(3) Uani 1 1 d G . .
C88 C 0.3268(2) -0.0316(4) 0.1500(3) 0.069(5) Uani 1 1 d GU . .
C89 C 0.2953(3) -0.0380(4) 0.1509(3) 0.099(6) Uani 1 1 d G . .
H89 H 0.2882 -0.0695 0.1602 0.119 Uiso 1 1 calc R . .
C90 C 0.27436(18) 0.0018(5) 0.1381(3) 0.096(6) Uani 1 1 d G . .
H90 H 0.2529 -0.0026 0.1387 0.115 Uiso 1 1 calc R . .
C91 C 0.2848(2) 0.0479(5) 0.1244(3) 0.067(5) Uani 1 1 d G . .
C92 C 0.3162(2) 0.0542(3) 0.1236(2) 0.066(5) Uani 1 1 d GU . .
H92 H 0.3233 0.0858 0.1142 0.079 Uiso 1 1 calc R . .
C93 C 0.2419(4) 0.1120(7) 0.1280(5) 0.071(5) Uani 1 1 d . . .
H93 H 0.2442 0.1041 0.1517 0.085 Uiso 1 1 calc R B .
C94 C 0.2620(4) 0.0895(7) 0.1102(5) 0.070(5) Uani 1 1 d . B .
C95 C 0.2611(5) 0.1055(10) 0.0771(7) 0.114(8) Uani 1 1 d . . .
H95 H 0.2762 0.0934 0.0645 0.137 Uiso 1 1 calc R B .
C96 C 0.2375(5) 0.1397(9) 0.0624(5) 0.101(6) Uani 1 1 d . B .
H96 H 0.2363 0.1510 0.0394 0.121 Uiso 1 1 calc R . .
C97 C 0.2159(4) 0.1571(7) 0.0809(5) 0.078(5) Uani 1 1 d U . .
C98 C 0.1892(4) 0.1896(8) 0.0660(5) 0.086(6) Uani 1 1 d . B .
H98 H 0.1860 0.2000 0.0427 0.104 Uiso 1 1 calc R . .
C99 C 0.1446(3) 0.2371(4) 0.0769(4) 0.14(2) Uiso 0.632(13) 1 d PG B 1
C100 C 0.1437(4) 0.2793(4) 0.0540(4) 0.135(6) Uiso 0.632(13) 1 d PGU B 1
H100 H 0.1624 0.2911 0.0471 0.162 Uiso 0.632(13) 1 calc PR B 1
C101 C 0.1156(5) 0.3044(4) 0.0411(4) 0.136(5) Uiso 0.632(13) 1 d PGU B 1
H101 H 0.1153 0.3332 0.0255 0.163 Uiso 0.632(13) 1 calc PR B 1
C102 C 0.0878(4) 0.2879(4) 0.0507(4) 0.137(5) Uiso 0.632(13) 1 d PGU B 1
C103 C 0.0890(3) 0.2455(3) 0.0738(3) 0.137(6) Uiso 0.632(13) 1 d PGU B 1
H103 H 0.0704 0.2338 0.0808 0.164 Uiso 0.632(13) 1 calc PR B 1
C104 C 0.1171(3) 0.2202(3) 0.0868(3) 0.135(6) Uiso 0.632(13) 1 d PGU B 1
H104 H 0.1174 0.1915 0.1025 0.163 Uiso 0.632(13) 1 calc PR B 1
C105 C 0.0574(5) 0.3142(5) 0.0361(5) 0.142(7) Uiso 0.632(13) 1 d PGU B 1
H10A H 0.0609 0.3421 0.0199 0.214 Uiso 0.632(13) 1 calc PR B 1
H10B H 0.0484 0.3301 0.0546 0.214 Uiso 0.632(13) 1 calc PR B 1
H10C H 0.0430 0.2876 0.0241 0.214 Uiso 0.632(13) 1 calc PR B 1
C110 C 0.1396(3) 0.0904(4) 0.1250(3) 0.082(5) Uiso 1 1 d G . .
C111 C 0.1406(2) 0.0855(4) 0.0902(3) 0.104(6) Uiso 1 1 d G B .
H111 H 0.1585 0.0969 0.0817 0.125 Uiso 1 1 calc R . .
C112 C 0.1154(3) 0.0639(3) 0.0679(3) 0.154(10) Uiso 1 1 d G . .
H112 H 0.1162 0.0608 0.0443 0.185 Uiso 1 1 calc R B .
C113 C 0.0887(3) 0.0466(3) 0.0799(3) 0.137(9) Uiso 1 1 d G B .
C114 C 0.0881(3) 0.0520(4) 0.1148(3) 0.188(13) Uiso 1 1 d G . .
H114 H 0.0702 0.0407 0.1234 0.226 Uiso 1 1 calc R B .
C115 C 0.1132(3) 0.0736(4) 0.1372(3) 0.145(9) Uiso 1 1 d G B .
H115 H 0.1124 0.0768 0.1608 0.174 Uiso 1 1 calc R . .
C116 C 0.0618(3) 0.0221(4) 0.0559(4) 0.175(11) Uiso 1 1 d G . .
H11A H 0.0519 -0.0048 0.0682 0.262 Uiso 1 1 calc R B .
H11B H 0.0694 0.0052 0.0368 0.262 Uiso 1 1 calc R . .
H11C H 0.0467 0.0498 0.0472 0.262 Uiso 1 1 calc R . .
C199 C 0.1424(6) 0.2284(13) 0.0663(9) 0.043(12) Uiso 0.368(13) 1 d PG B 2
C200 C 0.1330(7) 0.2778(13) 0.0770(9) 0.136(6) Uiso 0.368(13) 1 d PGU B 2
H200 H 0.1467 0.2981 0.0932 0.163 Uiso 0.368(13) 1 calc PR B 2
C201 C 0.1034(8) 0.2974(12) 0.0638(9) 0.136(6) Uiso 0.368(13) 1 d PGU B 2
H201 H 0.0972 0.3310 0.0712 0.164 Uiso 0.368(13) 1 calc PR B 2
C202 C 0.0826(6) 0.2682(13) 0.0397(8) 0.137(5) Uiso 0.368(13) 1 d PGU B 2
C203 C 0.0924(8) 0.2186(13) 0.0294(9) 0.136(7) Uiso 0.368(13) 1 d PGU B 2
H203 H 0.0786 0.1981 0.0132 0.163 Uiso 0.368(13) 1 calc PR B 2
C204 C 0.1219(8) 0.1988(12) 0.0425(10) 0.136(8) Uiso 0.368(13) 1 d PGU B 2
H204 H 0.1281 0.1651 0.0352 0.163 Uiso 0.368(13) 1 calc PR B 2
C205 C 0.0510(8) 0.290(2) 0.0249(13) 0.142(8) Uiso 0.368(13) 1 d PGU B 2
H20A H 0.0349 0.2660 0.0304 0.213 Uiso 0.368(13) 1 calc PR B 2
H20B H 0.0490 0.2929 0.0000 0.213 Uiso 0.368(13) 1 calc PR B 2
H20C H 0.0485 0.3253 0.0346 0.213 Uiso 0.368(13) 1 calc PR B 2
C117 C 0.1755(4) 0.0916(7) 0.1733(5) 0.075(5) Uani 1 1 d . . .
H117 H 0.1678 0.0576 0.1781 0.090 Uiso 1 1 calc R B .
C118 C 0.2002(4) 0.1172(7) 0.1988(5) 0.066(5) Uani 1 1 d . B .
C119 C 0.2123(5) 0.0941(7) 0.2274(5) 0.094(6) Uani 1 1 d . . .
H119 H 0.2068 0.0585 0.2319 0.112 Uiso 1 1 calc R B .
C120 C 0.2344(4) 0.1233(7) 0.2525(5) 0.089(6) Uani 1 1 d . B .
H120 H 0.2443 0.1069 0.2731 0.107 Uiso 1 1 calc R . .
C121 C 0.2403(4) 0.1754(7) 0.2452(5) 0.065(5) Uani 1 1 d . . .
C122 C 0.2280(4) 0.1944(7) 0.2136(5) 0.065(5) Uani 1 1 d . B .
H122 H 0.2342 0.2290 0.2079 0.078 Uiso 1 1 calc R . .
C123 C 0.2876(4) 0.1930(7) 0.2881(5) 0.066(5) Uani 1 1 d . . .
H123 H 0.2964 0.1615 0.2806 0.079 Uiso 1 1 calc R B .
C124 C 0.2583(4) 0.2085(6) 0.2707(4) 0.059(4) Uani 1 1 d U B .
C125 C 0.2475(4) 0.2588(8) 0.2804(5) 0.090(6) Uani 1 1 d . . .
H125 H 0.2288 0.2735 0.2682 0.109 Uiso 1 1 calc R B .
C126 C 0.2644(5) 0.2857(6) 0.3074(5) 0.071(5) Uani 1 1 d . B .
H126 H 0.2568 0.3185 0.3145 0.085 Uiso 1 1 calc R . .
C127 C 0.3096(5) 0.2896(7) 0.3527(5) 0.073(5) Uani 1 1 d . B .
H127 H 0.3023 0.3215 0.3615 0.088 Uiso 1 1 calc R . .
C228 C 0.2919(5) 0.2657(8) 0.3240(5) 0.074(5) Uani 1 1 d . . .
C128 C 0.3526(2) 0.2942(4) 0.3968(2) 0.076(5) Uiso 1 1 d G . .
C129 C 0.3390(2) 0.2921(4) 0.4259(3) 0.133(3) Uiso 1 1 d G . .
H129 H 0.3190 0.2767 0.4247 0.160 Uiso 1 1 calc R . .
C130 C 0.3548(2) 0.3125(4) 0.4569(2) 0.133(3) Uiso 1 1 d G . .
H130 H 0.3453 0.3109 0.4766 0.160 Uiso 1 1 calc R . .
C131 C 0.3843(2) 0.3354(4) 0.4594(2) 0.133(3) Uiso 1 1 d G . .
C132 C 0.3977(2) 0.3373(4) 0.4298(2) 0.133(3) Uiso 1 1 d G . .
H132 H 0.4176 0.3528 0.4309 0.160 Uiso 1 1 calc R . .
C133 C 0.3820(2) 0.3170(3) 0.3988(2) 0.133(3) Uiso 1 1 d G . .
H133 H 0.3914 0.3186 0.3791 0.160 Uiso 1 1 calc R . .
C134 C 0.4016(3) 0.3562(5) 0.4930(3) 0.133(3) Uiso 1 1 d G . .
H13A H 0.4144 0.3277 0.5050 0.200 Uiso 1 1 calc R . .
H13B H 0.3866 0.3683 0.5070 0.200 Uiso 1 1 calc R . .
H13C H 0.4149 0.3860 0.4888 0.200 Uiso 1 1 calc R . .
C135 C 0.4555(2) -0.0058(4) 0.1225(2) 0.133(3) Uiso 1 1 d G . .
C136 C 0.4516(3) -0.0565(5) 0.1079(3) 0.133(4) Uiso 0.581(13) 1 d PG D 1
H136 H 0.4358 -0.0794 0.1132 0.160 Uiso 0.581(13) 1 calc PR D 1
C137 C 0.4708(3) -0.0735(5) 0.0855(3) 0.133(4) Uiso 0.581(13) 1 d PG D 1
H137 H 0.4680 -0.1080 0.0758 0.160 Uiso 0.581(13) 1 calc PR D 1
C138 C 0.4942(3) -0.0404(5) 0.0772(3) 0.133(4) Uiso 0.581(13) 1 d PG D 1
C139 C 0.4979(3) 0.0102(5) 0.0922(3) 0.133(4) Uiso 0.581(13) 1 d PG D 1
H139 H 0.5137 0.0332 0.0870 0.160 Uiso 0.581(13) 1 calc PR D 1
C140 C 0.4787(3) 0.0275(4) 0.1146(2) 0.133(4) Uiso 0.581(13) 1 d PG D 1
H140 H 0.4816 0.0620 0.1245 0.160 Uiso 0.581(13) 1 calc PR D 1
C141 C 0.5144(3) -0.0585(6) 0.0524(3) 0.087(4) Uiso 0.581(13) 1 d PG D 1
H14A H 0.5111 -0.0965 0.0477 0.130 Uiso 0.581(13) 1 calc PR D 1
H14B H 0.5363 -0.0523 0.0623 0.130 Uiso 0.581(13) 1 calc PR D 1
H14C H 0.5090 -0.0383 0.0311 0.130 Uiso 0.581(13) 1 calc PR D 1
C236 C 0.4820(3) -0.0438(4) 0.1310(3) 0.133(4) Uiso 0.419(13) 1 d PG D 2
H236 H 0.4872 -0.0598 0.1529 0.160 Uiso 0.419(13) 1 calc PR D 2
C237 C 0.4987(3) -0.0547(5) 0.1050(3) 0.133(4) Uiso 0.419(13) 1 d PG D 2
H237 H 0.5145 -0.0811 0.1085 0.160 Uiso 0.419(13) 1 calc PR D 2
C238 C 0.4927(3) -0.0271(5) 0.0739(3) 0.133(4) Uiso 0.419(13) 1 d PG D 2
C239 C 0.4693(3) 0.0118(5) 0.0696(2) 0.133(4) Uiso 0.419(13) 1 d PG D 2
H239 H 0.4649 0.0311 0.0487 0.160 Uiso 0.419(13) 1 calc PR D 2
C240 C 0.4525(3) 0.0229(5) 0.0955(2) 0.133(4) Uiso 0.419(13) 1 d PG D 2
H240 H 0.4386 0.0522 0.0930 0.160 Uiso 0.419(13) 1 calc PR D 2
C241 C 0.5102(3) -0.0398(6) 0.0455(3) 0.133(4) Uiso 0.419(13) 1 d PG D 2
H24A H 0.5281 -0.0626 0.0544 0.200 Uiso 0.419(13) 1 calc PR D 2
H24B H 0.5176 -0.0067 0.0367 0.200 Uiso 0.419(13) 1 calc PR D 2
H24C H 0.4965 -0.0585 0.0271 0.200 Uiso 0.419(13) 1 calc PR D 2
C142 C 0.4493(4) 0.0403(7) 0.1712(5) 0.074(5) Uani 1 1 d . . .
H142 H 0.4710 0.0466 0.1752 0.089 Uiso 1 1 calc R D .
C143 C 0.4300(4) 0.0578(7) 0.1957(5) 0.071(5) Uani 1 1 d . D .
C144 C 0.4417(4) 0.0815(8) 0.2243(5) 0.090(6) Uani 1 1 d . . .
H144 H 0.4630 0.0918 0.2289 0.108 Uiso 1 1 calc R D .
C145 C 0.4215(4) 0.0920(7) 0.2494(5) 0.085(6) Uani 1 1 d . D .
H145 H 0.4294 0.1094 0.2704 0.102 Uiso 1 1 calc R . .
C146 C 0.3849(4) 0.2776(7) 0.1228(4) 0.061(4) Uani 1 1 d . B .
H146 H 0.3634 0.2746 0.1135 0.074 Uiso 1 1 calc R . .
C147 C 0.3919(4) 0.0768(5) 0.2423(4) 0.048(4) Uani 1 1 d U . .
C148 C 0.3809(4) 0.0536(6) 0.2105(5) 0.066(5) Uani 1 1 d . D .
H148 H 0.3595 0.0441 0.2050 0.079 Uiso 1 1 calc R . .
C149 C 0.3714(3) 0.1276(6) 0.2859(4) 0.053(4) Uani 1 1 d . . .
H149 H 0.3817 0.1578 0.2789 0.064 Uiso 1 1 calc R D .
C150 C 0.3723(4) 0.0801(7) 0.2688(4) 0.063(4) Uani 1 1 d . D .
C151 C 0.3575(4) 0.0376(7) 0.2802(5) 0.076(5) Uani 1 1 d U . .
H151 H 0.3575 0.0044 0.2688 0.092 Uiso 1 1 calc R D .
C152 C 0.3426(4) 0.0416(7) 0.3079(5) 0.080(5) Uani 1 1 d . D .
H152 H 0.3324 0.0119 0.3158 0.096 Uiso 1 1 calc R . .
C153 C 0.3431(4) 0.0887(8) 0.3232(4) 0.061(4) Uani 1 1 d . . .
C154 C 0.3291(3) 0.0950(8) 0.3547(4) 0.064(5) Uani 1 1 d . D .
H154 H 0.3204 0.0653 0.3644 0.077 Uiso 1 1 calc R . .
C155 C 0.3158(3) 0.1463(5) 0.3975(3) 0.066(4) Uiso 1 1 d G . .
C156 C 0.3302(3) 0.1242(6) 0.4285(4) 0.139(9) Uiso 1 1 d G . .
H156 H 0.3486 0.1038 0.4295 0.166 Uiso 1 1 calc R . .
C157 C 0.3175(3) 0.1318(6) 0.4580(3) 0.174(11) Uiso 1 1 d G . .
H157 H 0.3275 0.1165 0.4789 0.209 Uiso 1 1 calc R . .
C158 C 0.2903(3) 0.1618(6) 0.4572(3) 0.146(9) Uiso 1 1 d G . .
C159 C 0.2761(3) 0.1836(5) 0.4259(3) 0.126(8) Uiso 1 1 d G . .
H159 H 0.2576 0.2039 0.4248 0.151 Uiso 1 1 calc R . .
C160 C 0.2886(3) 0.1761(5) 0.3963(3) 0.101(6) Uiso 1 1 d G . .
H160 H 0.2787 0.1913 0.3753 0.121 Uiso 1 1 calc R . .
C161 C 0.2772(5) 0.1711(9) 0.4893(4) 0.231(17) Uiso 1 1 d G . .
H16A H 0.2888 0.1498 0.5080 0.347 Uiso 1 1 calc R . .
H16B H 0.2553 0.1605 0.4853 0.347 Uiso 1 1 calc R . .
H16C H 0.2789 0.2089 0.4953 0.347 Uiso 1 1 calc R . .
F2 F 0.3145(5) 0.1461(7) 0.2161(5) 0.100(7) Uani 0.371(5) 1 d PDU E 1
F1 F 0.3329(5) 0.2549(8) 0.1611(5) 0.108(10) Uani 0.371(5) 1 d PDU E 1
F5 F 0.3404(4) 0.1504(7) 0.1626(5) 0.069(6) Uani 0.371(5) 1 d PDU E 1
F4 F 0.3618(4) 0.2077(8) 0.2158(5) 0.105(8) Uani 0.371(5) 1 d PDU E 1
F6 F 0.2856(3) 0.1921(7) 0.1612(5) 0.064(6) Uani 0.371(5) 1 d PDU E 1
F3 F 0.3073(4) 0.2481(7) 0.2148(5) 0.144(10) Uani 0.371(5) 1 d PDU E 1
F5' F 0.3188(6) 0.1260(7) 0.1955(7) 0.100(8) Uani 0.297(9) 1 d PDU F 2
F6' F 0.2804(4) 0.2070(9) 0.1755(5) 0.060(6) Uani 0.297(9) 1 d PDU F 2
F3' F 0.3291(6) 0.2720(7) 0.1783(6) 0.108(11) Uani 0.297(9) 1 d PDU F 2
F4' F 0.3674(4) 0.1908(10) 0.1987(6) 0.107(8) Uani 0.297(9) 1 d PDU F 2
F2' F 0.3221(5) 0.2148(11) 0.2332(5) 0.142(11) Uani 0.297(9) 1 d PDU F 2
F1' F 0.3257(5) 0.1825(10) 0.1413(5) 0.074(6) Uani 0.297(9) 1 d PDU F 2
F2B F 0.3294(8) 0.1854(13) 0.2331(6) 0.099(9) Uani 0.220(9) 1 d PDU E 3
F1B F 0.3419(7) 0.1370(10) 0.1793(8) 0.066(7) Uani 0.220(9) 1 d PDU E 3
F6B F 0.3177(8) 0.2154(13) 0.1413(6) 0.109(10) Uani 0.220(9) 1 d PDU E 3
F5B F 0.2851(6) 0.1691(13) 0.1810(8) 0.067(7) Uiso 0.220(9) 1 d PDU E 3
F4B F 0.3060(8) 0.2642(11) 0.1948(9) 0.146(11) Uiso 0.220(9) 1 d PDU E 3
F3B F 0.3618(6) 0.2329(13) 0.1929(8) 0.105(8) Uiso 0.220(9) 1 d PDU E 3
F2A F 0.3401(8) 0.2613(9) 0.1747(7) 0.023(10) Uiso 0.223(16) 1 d PD E 4
F3A F 0.3351(9) 0.2064(15) 0.2332(5) 0.055(13) Uiso 0.223(16) 1 d PD E 4
F5A F 0.2976(12) 0.1447(16) 0.1965(13) 0.099(9) Uiso 0.223(16) 1 d PDU E 4
F7 F 0.4904(4) 0.3747(8) 0.1159(4) 0.187(7) Uani 1 1 d U . .
F8 F 0.5258(4) 0.3737(7) 0.1723(4) 0.186(7) Uani 1 1 d U . .
F9 F 0.5356(4) 0.3995(8) 0.0864(5) 0.205(7) Uani 1 1 d U . .
F10 F 0.5732(4) 0.3957(8) 0.1466(5) 0.197(7) Uani 1 1 d U . .
F11 F 0.5402(3) 0.3152(6) 0.1230(4) 0.149(5) Uani 1 1 d U . .
F12 F 0.5253(4) 0.4545(8) 0.1360(5) 0.207(7) Uani 1 1 d U . .
F13 F 0.0845(5) 0.4457(10) 0.0928(7) 0.286(12) Uani 1 1 d DU . .
F14 F 0.0816(5) 0.3949(12) 0.1483(7) 0.352(16) Uani 1 1 d DU . .
F15 F 0.1383(5) 0.4170(6) 0.1752(4) 0.202(7) Uani 1 1 d DU . .
F16 F 0.1375(4) 0.4801(6) 0.1237(4) 0.172(6) Uani 1 1 d DU . .
F17 F 0.1279(5) 0.3805(6) 0.1155(4) 0.205(7) Uani 1 1 d DU . .
F18 F 0.0943(6) 0.4871(9) 0.1555(7) 0.273(11) Uani 1 1 d DU . .
F19 F 0.7576(4) 0.3042(7) 0.1223(4) 0.171(6) Uani 1 1 d U . .
F20 F 0.8101(4) 0.3463(6) 0.1175(4) 0.179(6) Uani 1 1 d U . .
F21 F 0.8349(6) 0.2603(11) 0.1341(7) 0.283(11) Uani 1 1 d U . .
F22 F 0.7832(5) 0.2189(9) 0.1414(6) 0.241(9) Uani 1 1 d U . .
F23 F 0.8029(5) 0.3076(8) 0.1721(5) 0.217(8) Uani 1 1 d U . .
F24 F 0.7902(4) 0.2635(8) 0.0820(5) 0.197(7) Uani 1 1 d U . .
F25 F 0.7762(4) 0.0521(6) 0.1713(4) 0.106(4) Uiso 0.550(5) 1 d PDU G 1
F26 F 0.7284(3) 0.0634(5) 0.1839(4) 0.084(4) Uiso 0.550(5) 1 d PDU G 1
F27 F 0.7608(4) 0.0020(6) 0.2133(4) 0.102(4) Uiso 0.550(5) 1 d PDU G 1
F28 F 0.7668(4) -0.0368(7) 0.1636(5) 0.109(6) Uiso 0.550(5) 1 d PDU G 1
F30 F 0.7339(4) 0.0243(7) 0.1342(4) 0.129(6) Uiso 0.550(5) 1 d PDU G 1
F29 F 0.7182(3) -0.0251(6) 0.1755(5) 0.103(7) Uiso 0.550(5) 1 d PD G 1
F27' F 0.7806(6) 0.0299(9) 0.2006(6) 0.106(6) Uiso 0.264(8) 1 d PDU G 2
F25' F 0.7329(7) 0.0187(11) 0.2111(6) 0.089(6) Uiso 0.264(8) 1 d PDU G 2
F28' F 0.7588(7) -0.0497(9) 0.1894(7) 0.101(6) Uiso 0.264(8) 1 d PDU G 2
F30' F 0.7809(5) 0.0299(9) 0.2004(6) 0.106(6) Uiso 0.264(8) 1 d PDU G 2
F29' F 0.7688(8) 0.0063(13) 0.1454(7) 0.118(6) Uiso 0.264(8) 1 d PDU G 2
F26' F 0.7423(7) 0.0755(10) 0.1679(7) 0.093(6) Uiso 0.264(8) 1 d PDU G 2
F29A F 0.7158(4) -0.0150(9) 0.1584(7) 0.071(9) Uiso 0.372(18) 1 d PD G 3
F30A F 0.7502(18) 0.039(3) 0.1587(19) 0.23(3) Uiso 0.372(18) 1 d P G 3
F25A F 0.7649(8) -0.0219(14) 0.1494(9) 0.107(12) Uiso 0.372(18) 1 d P G 3
P3 P 0.5102(3) 0.1583(5) 0.1824(3) 0.072(3) Uani 0.597(8) 1 d PDU H 1
F31 F 0.4815(3) 0.1798(6) 0.1989(4) 0.113(5) Uiso 0.597(8) 1 d PDU H 1
F35 F 0.4867(4) 0.1336(6) 0.1519(4) 0.108(5) Uiso 0.597(8) 1 d PDU H 1
F32 F 0.5329(4) 0.1856(6) 0.2139(4) 0.107(5) Uiso 0.597(8) 1 d PDU H 1
F33 F 0.5395(4) 0.1385(6) 0.1677(4) 0.112(5) Uiso 0.597(8) 1 d PDU H 1
F34 F 0.5100(4) 0.2129(6) 0.1606(4) 0.092(5) Uiso 0.597(8) 1 d PDU H 1
F36 F 0.5105(3) 0.1045(5) 0.2041(4) 0.090(4) Uiso 0.597(8) 1 d PDU H 1
P3' P 0.5133(4) 0.1533(7) 0.1745(4) 0.071(3) Uani 0.403(8) 1 d PDU H 2
F32' F 0.5501(4) 0.1617(8) 0.1865(5) 0.099(5) Uiso 0.403(8) 1 d PDU H 2
F33' F 0.5188(5) 0.0899(8) 0.1747(5) 0.109(5) Uiso 0.403(8) 1 d PDU H 2
F36' F 0.5177(5) 0.1564(9) 0.1351(5) 0.127(7) Uiso 0.403(8) 1 d PDU H 2
F35' F 0.4766(5) 0.1452(9) 0.1631(6) 0.105(6) Uiso 0.403(8) 1 d PDU H 2
F31' F 0.5092(5) 0.1509(9) 0.2143(5) 0.109(5) Uiso 0.403(8) 1 d PDU H 2
F34' F 0.5083(5) 0.2176(8) 0.1748(6) 0.094(6) Uiso 0.403(8) 1 d PDU H 2
Sb1 Sb 0.32367(3) 0.19973(5) 0.18738(3) 0.0747(5) Uani 1 1 d D . .
Sb2 Sb 0.53254(4) 0.38648(9) 0.13020(6) 0.1233(13) Uani 0.772(9) 1 d P I 1
P8 P 0.53254(4) 0.38648(9) 0.13020(6) 0.1233(13) Uani 0.228(9) 1 d P I 2
Sb3 Sb 0.11201(8) 0.43272(10) 0.13667(9) 0.156(2) Uani 0.625(11) 1 d PD J 1
P7 P 0.11201(8) 0.43272(10) 0.13667(9) 0.156(2) Uani 0.375(11) 1 d P J 2
Sb4 Sb 0.79700(5) 0.28188(10) 0.12895(7) 0.1322(16) Uani 0.645(9) 1 d P K 1
P6 P 0.79700(5) 0.28188(10) 0.12895(7) 0.1322(16) Uani 0.355(9) 1 d P K 2
P1 P 0.74785(11) 0.0120(2) 0.17479(16) 0.0880(19) Uani 1 1 d D . .
P2 P 0.2001(2) 0.3176(4) 0.0075(3) 0.060(4) Uani 0.68(3) 1 d PD L 1
F49 F 0.1641(5) 0.2841(10) 0.0013(6) 0.175(12) Uiso 0.50 1 d PD L 1
F46 F 0.2344(5) 0.3539(11) 0.0103(6) 0.232(12) Uiso 0.70 1 d PD L 1
F44 F 0.1962(5) 0.3189(9) -0.0379(5) 0.147(10) Uiso 0.50 1 d PD L 1
F47 F 0.2185(6) 0.2538(11) 0.0073(7) 0.251(15) Uiso 0.70 1 d PD L 1
F45 F 0.2034(6) 0.3150(11) 0.0514(6) 0.196(16) Uiso 0.50 1 d PD L 1
F48 F 0.1795(6) 0.3792(9) 0.0063(7) 0.221(16) Uiso 0.50 1 d PD L 1
F44A F 0.2116(4) 0.2814(6) -0.0326(4) 0.121(5) Uiso 0.90 1 d P L 2
F48A F 0.1943(5) 0.3238(8) -0.0036(5) 0.115(12) Uiso 1 1 d . L 2
P2' P 0.2178(10) 0.2927(16) -0.0096(12) 0.188(19) Uiso 0.32(3) 1 d P L 2
F45A F 0.2152(18) 0.293(3) 0.038(2) 0.21(3) Uiso 0.30 1 d P L 2
F46A F 0.2573(14) 0.309(2) -0.0004(14) 0.23(2) Uiso 0.40 1 d P L 2
P4 P 0.70303(13) 0.44202(18) 0.17816(16) 0.098(2) Uani 1 1 d D . .
F40 F 0.6852(5) 0.4684(9) 0.1977(6) 0.18(2) Uiso 0.44(2) 1 d PD M 1
F38 F 0.6754(5) 0.4052(9) 0.1632(6) 0.140(12) Uiso 0.44(2) 1 d PD M 1
F39 F 0.6964(5) 0.4842(8) 0.1493(5) 0.119(11) Uiso 0.44(2) 1 d PD M 1
F41 F 0.7226(5) 0.4142(8) 0.1606(6) 0.127(12) Uiso 0.44(2) 1 d PD M 1
F42 F 0.7128(6) 0.3999(8) 0.2098(5) 0.155(14) Uiso 0.44(2) 1 d PD M 1
F37 F 0.7332(5) 0.4756(9) 0.1966(6) 0.149(14) Uiso 0.44(2) 1 d PD M 1
F39' F 0.7110(6) 0.4989(8) 0.1639(6) 0.121(9) Uiso 0.56(2) 1 d PD M 2
F41' F 0.7357(6) 0.4163(10) 0.1736(7) 0.142(11) Uiso 0.56(2) 1 d PD M 2
F38' F 0.6686(6) 0.4633(13) 0.1631(8) 0.176(13) Uiso 0.56(2) 1 d PD M 2
F40' F 0.6987(9) 0.4246(14) 0.1380(6) 0.203(15) Uiso 0.56(2) 1 d PD M 2
F37' F 0.6929(6) 0.4715(9) 0.2112(7) 0.127(10) Uiso 0.56(2) 1 d PD M 2
F42' F 0.6860(4) 0.3897(6) 0.1827(5) 0.089(7) Uiso 0.56(2) 1 d PD M 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
Co1 N6 2.111(13) . ?
Co1 N5 2.128(13) . ?
Co1 N2 2.128(12) . ?
Co1 N9 2.132(11) . ?
Co1 N10 2.137(12) . ?
Co1 N1 2.141(12) . ?
Co1 N6' 2.241(16) . ?
Co2 N20 2.111(13) . ?
Co2 N3 2.124(12) . ?
Co2 N4 2.129(13) . ?
Co2 N19 2.137(13) . ?
Co2 N24 2.138(12) . ?
Co2 N23 2.153(12) . ?
Co3 N13 2.085(13) . ?
Co3 N21 2.127(13) . ?
Co3 N11 2.138(14) . ?
Co3 N22 2.140(13) . ?
Co3 N14 2.142(7) . ?
Co3 N12 2.173(12) . ?
Co4 N8 2.115(13) . ?
Co4 N18 2.121(14) . ?
Co4 N15 2.147(13) . ?
Co4 N16 2.155(16) . ?
Co4 N17 2.158(13) . ?
Co4 N7 2.158(14) . ?
Co4 N7' 2.168(17) . ?
N1 C8 1.277(19) . ?
N1 C1 1.423(16) . ?
N2 C13 1.334(17) . ?
N2 C9 1.337(18) . ?
N3 C14 1.333(17) . ?
N3 C18 1.346(18) . ?
N4 C19 1.277(19) . ?
N4 C20 1.407(14) . ?
N5 C34' 1.23(3) . ?
N5 C34 1.33(3) . ?
N5 C27 1.451(15) . ?
N8 C45 1.270(19) . ?
N8 C46 1.422(13) . ?
N9 C60 1.239(18) . ?
N9 C53 1.421(14) . ?
N10 C61 1.331(19) . ?
N10 C146 1.368(19) . ?
N11 C66 1.336(19) . ?
N11 C70 1.36(2) . ?
N12 C71 1.24(2) . ?
N12 C72 1.403(14) . ?
N13 C87 1.29(2) . ?
N13 C80 1.443(14) . ?
N15 C93 1.323(19) . ?
N15 C97 1.36(2) . ?
N16 C98 1.28(2) . ?
N16 C99 1.400(19) . ?
N16 C199 1.46(3) . ?
N17 C117 1.228(19) . ?
N17 C110 1.395(15) . ?
N18 C122 1.362(19) . ?
N18 C118 1.37(2) . ?
N19 C123 1.326(19) . ?
N19 C228 1.37(2) . ?
N20 C127 1.30(2) . ?
N20 C128 1.404(15) . ?
N21 C142 1.292(19) . ?
N21 C135 1.436(14) . ?
N22 C148 1.342(19) . ?
N22 C143 1.379(19) . ?
N23 C153 1.335(19) . ?
N23 C149 1.360(18) . ?
N24 C154 1.272(19) . ?
N24 C155 1.402(15) . ?
C1 C6' 1.3275 . ?
C1 C2 1.3964 . ?
C1 C6 1.3966 . ?
C1 C2' 1.5120 . ?
C2 C3 1.3964 . ?
C2 H2 0.9500 . ?
C3 C4 1.4022 . ?
C3 H3 0.9500 . ?
C4 C5' 1.3628 . ?
C4 C5 1.4018 . ?
C4 C3' 1.4106 . ?
C4 C7 1.5074 . ?
C5 C6 1.3965 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2' C3' 1.3947 . ?
C2' H2' 0.9500 . ?
C3' H3' 0.9500 . ?
C5' C6' 1.3943 . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C8 C9 1.47(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.42(2) . ?
C10 C11 1.34(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(19) . ?
C12 C15 1.48(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.46(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3967 . ?
C20 C25 1.3967 . ?
C21 C22 1.3964 . ?
C21 H21 0.9500 . ?
C22 C23 1.4020 . ?
C22 H22 0.9500 . ?
C23 C24 1.4023 . ?
C23 C26 1.5071 . ?
C24 C25 1.3963 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32' 1.1999 . ?
C27 C28 1.3964 . ?
C27 C32 1.3965 . ?
C27 C28' 1.5796 . ?
C28 C29 1.3965 . ?
C28 H28 0.9500 . ?
C29 C30 1.4022 . ?
C29 H29 0.9500 . ?
C30 C31 1.4020 . ?
C30 C33 1.5072 . ?
C31 C32 1.3964 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28' C29' 1.3964 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.4022 . ?
C29' H29' 0.9500 . ?
C30' C31' 1.4020 . ?
C30' C33' 1.5072 . ?
C31' C32' 1.3965 . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 C35 1.48(3) . ?
C34 H34 0.9500 . ?
N6 C35 1.3900 . ?
N6 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C41 1.54(2) . ?
C39 H39 0.9500 . ?
N7 C40 1.3900 . ?
N7 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.42(2) . ?
C34' C35' 1.43(3) . ?
C34' H34' 0.9500 . ?
N6' C35' 1.3900 . ?
N6' C39' 1.3900 . ?
C35' C36' 1.3900 . ?
C36' C37' 1.3900 . ?
C36' H36' 0.9500 . ?
C37' C38' 1.3900 . ?
C37' H37' 0.9500 . ?
C38' C39' 1.3900 . ?
C38' C41' 1.46(3) . ?
C39' H39' 0.9500 . ?
N7' C40' 1.3900 . ?
N7' C44' 1.3900 . ?
C40' C41' 1.3900 . ?
C40' H40' 0.9500 . ?
C41' C42' 1.3900 . ?
C42' C43' 1.3900 . ?
C42' H42' 0.9500 . ?
C43' C44' 1.3900 . ?
C43' H43' 0.9500 . ?
C44' C45 1.49(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.3965 . ?
C46 C51 1.3967 . ?
C47 C48 1.3964 . ?
C47 H47 0.9500 . ?
C48 C49 1.4020 . ?
C48 H48 0.9500 . ?
C49 C50 1.4023 . ?
C49 C52 1.5072 . ?
C50 C51 1.3965 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.3966 . ?
C53 C54 1.3966 . ?
C54 C55 1.3963 . ?
C54 H54 0.9500 . ?
C55 C56 1.4024 . ?
C55 H55 0.9500 . ?
C56 C57 1.4023 . ?
C56 C59 1.5070 . ?
C57 C58 1.3964 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.50(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.32(2) . ?
C62 C63 1.39(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.34(2) . ?
C63 H63 0.9500 . ?
C64 C146 1.37(2) . ?
C64 C67 1.50(2) . ?
C66 C67 1.37(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.37(3) . ?
C68 C69 1.43(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.36(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.42(2) . ?
C71 H71 0.9500 . ?
C72 C77' 1.3644 . ?
C72 C77 1.3965 . ?
C72 C73 1.3966 . ?
C72 C73' 1.4713 . ?
C73 C74 1.3962 . ?
C73 H73 0.9500 . ?
C74 C75 1.4022 . ?
C74 H74 0.9500 . ?
C75 C76 1.4022 . ?
C75 C76' 1.4252 . ?
C75 C74' 1.4282 . ?
C75 C78 1.5070 . ?
C76 C77 1.3966 . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C85 1.3964 . ?
C80 C81 1.3965 . ?
C81 C82 1.3964 . ?
C81 H81 0.9500 . ?
C82 C83 1.4022 . ?
C82 H82 0.9500 . ?
C83 C84 1.4024 . ?
C83 C86 1.5072 . ?
C84 C85 1.3962 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C73' C74' 1.3944 . ?
C73' H73' 0.9500 . ?
C74' H74' 0.9500 . ?
C76' C77' 1.3944 . ?
C76' H76' 0.9500 . ?
C77' H77' 0.9500 . ?
C87 C88 1.446(18) . ?
C87 H87 0.9500 . ?
N14 C88 1.3900 . ?
N14 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 C94 1.49(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.35(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.37(3) . ?
C95 C96 1.39(3) . ?
C95 H95 0.9500 . ?
C96 C97 1.37(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.46(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.3964 . ?
C99 C104 1.3969 . ?
C100 C101 1.3963 . ?
C100 H100 0.9500 . ?
C101 C102 1.4024 . ?
C101 H101 0.9500 . ?
C102 C103 1.4023 . ?
C102 C105 1.5072 . ?
C103 C104 1.3964 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C110 C111 1.3966 . ?
C110 C115 1.3966 . ?
C111 C112 1.3962 . ?
C111 H111 0.9500 . ?
C112 C113 1.4024 . ?
C112 H112 0.9500 . ?
C113 C114 1.4021 . ?
C113 C116 1.5073 . ?
C114 C115 1.3961 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C199 C200 1.3965 . ?
C199 C204 1.3966 . ?
C200 C201 1.3963 . ?
C200 H200 0.9500 . ?
C201 C202 1.4022 . ?
C201 H201 0.9500 . ?
C202 C203 1.4022 . ?
C202 C205 1.5071 . ?
C203 C204 1.3965 . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C117 C118 1.49(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.31(2) . ?
C119 C120 1.46(2) . ?
C119 H119 0.9500 . ?
C120 C121 1.38(2) . ?
C120 H120 0.9500 . ?
C121 C122 1.36(2) . ?
C121 C124 1.43(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.40(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.43(2) . ?
C125 C126 1.37(2) . ?
C125 H125 0.9500 . ?
C126 C228 1.36(2) . ?
C126 H126 0.9500 . ?
C127 C228 1.40(2) . ?
C127 H127 0.9500 . ?
C128 C129 1.3966 . ?
C128 C133 1.3966 . ?
C129 C130 1.3965 . ?
C129 H129 0.9500 . ?
C130 C131 1.4023 . ?
C130 H130 0.9500 . ?
C131 C132 1.4022 . ?
C131 C134 1.5070 . ?
C132 C133 1.3964 . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 C240 1.2816 . ?
C135 C140 1.3964 . ?
C135 C136 1.3965 . ?
C135 C236 1.4945 . ?
C136 C137 1.3962 . ?
C136 H136 0.9500 . ?
C137 C138 1.4021 . ?
C137 H137 0.9500 . ?
C138 C139 1.4021 . ?
C138 C141 1.5071 . ?
C139 C140 1.3967 . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C236 C237 1.3964 . ?
C236 H236 0.9500 . ?
C237 C238 1.4023 . ?
C237 H237 0.9500 . ?
C238 C239 1.4022 . ?
C238 C241 1.5069 . ?
C239 C240 1.3961 . ?
C239 H239 0.9500 . ?
C240 H240 0.9500 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C142 C143 1.47(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.31(2) . ?
C144 C145 1.47(2) . ?
C144 H144 0.9500 . ?
C145 C147 1.33(2) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.40(2) . ?
C147 C150 1.47(2) . ?
C148 H148 0.9500 . ?
C149 C150 1.38(2) . ?
C149 H149 0.9500 . ?
C150 C151 1.37(2) . ?
C151 C152 1.38(2) . ?
C151 H151 0.9500 . ?
C152 C153 1.33(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.50(2) . ?
C154 H154 0.9500 . ?
C155 C156 1.3965 . ?
C155 C160 1.3968 . ?
C156 C157 1.3965 . ?
C156 H156 0.9500 . ?
C157 C158 1.4022 . ?
C157 H157 0.9500 . ?
C158 C159 1.4023 . ?
C158 C161 1.5071 . ?
C159 C160 1.3963 . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
F2 Sb1 1.856(13) . ?
F1 Sb1 1.822(14) . ?
F5 Sb1 1.817(13) . ?
F4 Sb1 1.851(14) . ?
F6 Sb1 1.810(13) . ?
F3 Sb1 1.858(13) . ?
F5' Sb1 1.898(17) . ?
F6' Sb1 1.878(17) . ?
F3' Sb1 1.874(18) . ?
F4' Sb1 1.900(18) . ?
F2' Sb1 1.874(18) . ?
F1' Sb1 1.899(17) . ?
F2B Sb1 1.83(2) . ?
F1B Sb1 1.82(2) . ?
F6B Sb1 1.85(2) . ?
F5B Sb1 1.83(2) . ?
F4B Sb1 1.84(2) . ?
F3B Sb1 1.84(2) . ?
F2A Sb1 1.813(19) . ?
F3A Sb1 1.81(2) . ?
F5A Sb1 1.87(2) . ?
F7 Sb2 1.854(16) . ?
F8 Sb2 1.782(17) . ?
F9 Sb2 1.802(17) . ?
F10 Sb2 1.798(16) . ?
F11 Sb2 1.853(14) . ?
F12 Sb2 1.76(2) . ?
F13 Sb3 1.96(2) . ?
F14 Sb3 1.76(2) . ?
F15 Sb3 1.788(17) . ?
F16 Sb3 1.769(14) . ?
F17 Sb3 1.768(14) . ?
F18 Sb3 1.800(18) . ?
F19 Sb4 1.787(16) . ?
F20 Sb4 1.801(16) . ?
F21 Sb4 1.72(3) . ?
F22 Sb4 1.79(2) . ?
F23 Sb4 1.81(2) . ?
F24 Sb4 1.894(17) . ?
F25 P1 1.624(15) . ?
F26 P1 1.621(13) . ?
F27 P1 1.557(14) . ?
F28 P1 1.587(15) . ?
F30 P1 1.649(16) . ?
F29 P1 1.602(14) . ?
F27' P1 1.669(19) . ?
F25' P1 1.69(2) . ?
F28' P1 1.69(2) . ?
F30' P1 1.674(19) . ?
F29' P1 1.62(2) . ?
F26' P1 1.63(2) . ?
F29A P1 1.590(16) . ?
F30A P1 0.95(7) . ?
F30A F25A 1.72(8) . ?
F25A P1 1.60(3) . ?
P3 F35 1.572(16) . ?
P3 F33 1.581(16) . ?
P3 F36 1.603(15) . ?
P3 F32 1.608(16) . ?
P3 F31 1.610(16) . ?
P3 F34 1.621(15) . ?
P3' F35' 1.60(2) . ?
P3' F33' 1.61(2) . ?
P3' F32' 1.61(2) . ?
P3' F36' 1.61(2) . ?
P3' F31' 1.63(2) . ?
P3' F34' 1.63(2) . ?
P2 F45 1.73(2) . ?
P2 F46 1.74(2) . ?
P2 F49 1.76(2) . ?
P2 F44 1.78(2) . ?
P2 F48 1.79(2) . ?
P2 F47 1.79(2) . ?
F44A P2' 0.95(4) . ?
F48A P2' 1.35(4) . ?
P2' F46A 1.75(7) . ?
P2' F45A 1.94(9) . ?
P4 F40 1.365(14) . ?
P4 F41 1.389(13) . ?
P4 F42' 1.537(16) . ?
P4 F39 1.550(14) . ?
P4 F38 1.556(15) . ?
P4 F39' 1.598(18) . ?
P4 F41' 1.61(2) . ?
P4 F38' 1.61(2) . ?
P4 F37 1.626(15) . ?
P4 F40' 1.63(2) . ?
P4 F37' 1.64(2) . ?
P4 F42 1.640(15) . ?

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
N6 Co1 N5 78.3(6) . . ?
N6 Co1 N2 92.5(6) . . ?
N5 Co1 N2 170.6(5) . . ?
N6 Co1 N9 172.9(6) . . ?
N5 Co1 N9 99.5(5) . . ?
N2 Co1 N9 89.8(5) . . ?
N6 Co1 N10 96.1(6) . . ?
N5 Co1 N10 87.0(5) . . ?
N2 Co1 N10 96.1(5) . . ?
N9 Co1 N10 77.0(5) . . ?
N6 Co1 N1 85.6(6) . . ?
N5 Co1 N1 100.5(5) . . ?
N2 Co1 N1 76.5(5) . . ?
N9 Co1 N1 101.5(5) . . ?
N10 Co1 N1 172.5(5) . . ?
N6 Co1 N6' 6.5(9) . . ?
N5 Co1 N6' 71.8(7) . . ?
N2 Co1 N6' 99.0(6) . . ?
N9 Co1 N6' 169.3(6) . . ?
N10 Co1 N6' 95.9(7) . . ?
N1 Co1 N6' 86.5(6) . . ?
N20 Co2 N3 89.0(5) . . ?
N20 Co2 N4 100.0(5) . . ?
N3 Co2 N4 77.1(5) . . ?
N20 Co2 N19 77.0(5) . . ?
N3 Co2 N19 94.6(5) . . ?
N4 Co2 N19 171.4(5) . . ?
N20 Co2 N24 99.2(5) . . ?
N3 Co2 N24 171.8(5) . . ?
N4 Co2 N24 100.4(5) . . ?
N19 Co2 N24 88.2(4) . . ?
N20 Co2 N23 171.4(5) . . ?
N3 Co2 N23 94.5(5) . . ?
N4 Co2 N23 88.5(4) . . ?
N19 Co2 N23 94.8(5) . . ?
N24 Co2 N23 77.6(5) . . ?
N13 Co3 N21 102.0(5) . . ?
N13 Co3 N11 170.7(5) . . ?
N21 Co3 N11 87.3(5) . . ?
N13 Co3 N22 88.0(5) . . ?
N21 Co3 N22 76.5(5) . . ?
N11 Co3 N22 94.5(5) . . ?
N13 Co3 N14 77.4(5) . . ?
N21 Co3 N14 171.8(5) . . ?
N11 Co3 N14 93.4(4) . . ?
N22 Co3 N14 95.4(5) . . ?
N13 Co3 N12 100.7(5) . . ?
N21 Co3 N12 100.1(5) . . ?
N11 Co3 N12 77.1(6) . . ?
N22 Co3 N12 171.2(5) . . ?
N14 Co3 N12 88.0(4) . . ?
N8 Co4 N18 88.2(5) . . ?
N8 Co4 N15 171.4(5) . . ?
N18 Co4 N15 95.9(5) . . ?
N8 Co4 N16 98.6(5) . . ?
N18 Co4 N16 173.2(5) . . ?
N15 Co4 N16 77.3(6) . . ?
N8 Co4 N17 100.8(5) . . ?
N18 Co4 N17 77.5(5) . . ?
N15 Co4 N17 87.5(5) . . ?
N16 Co4 N17 101.5(5) . . ?
N8 Co4 N7 73.9(6) . . ?
N18 Co4 N7 92.3(5) . . ?
N15 Co4 N7 98.3(6) . . ?
N16 Co4 N7 89.2(5) . . ?
N17 Co4 N7 168.7(6) . . ?
N8 Co4 N7' 81.2(7) . . ?
N18 Co4 N7' 102.9(6) . . ?
N15 Co4 N7' 90.5(7) . . ?
N16 Co4 N7' 77.9(6) . . ?
N17 Co4 N7' 178.0(7) . . ?
N7 Co4 N7' 12.6(7) . . ?
C8 N1 C1 118.7(14) . . ?
C8 N1 Co1 114.8(10) . . ?
C1 N1 Co1 126.2(12) . . ?
C13 N2 C9 118.6(13) . . ?
C13 N2 Co1 127.7(11) . . ?
C9 N2 Co1 113.8(10) . . ?
C14 N3 C18 116.4(13) . . ?
C14 N3 Co2 129.6(10) . . ?
C18 N3 Co2 113.9(11) . . ?
C19 N4 C20 117.7(13) . . ?
C19 N4 Co2 114.6(10) . . ?
C20 N4 Co2 127.8(10) . . ?
C34' N5 C34 43.3(14) . . ?
C34' N5 C27 116(2) . . ?
C34 N5 C27 117.6(16) . . ?
C34' N5 Co1 113.9(19) . . ?
C34 N5 Co1 110.6(14) . . ?
C27 N5 Co1 127.1(9) . . ?
C45 N8 C46 116.7(13) . . ?
C45 N8 Co4 115.4(11) . . ?
C46 N8 Co4 127.8(9) . . ?
C60 N9 C53 116.5(12) . . ?
C60 N9 Co1 115.0(10) . . ?
C53 N9 Co1 128.4(9) . . ?
C61 N10 C146 118.4(13) . . ?
C61 N10 Co1 114.4(11) . . ?
C146 N10 Co1 127.1(11) . . ?
C66 N11 C70 120.8(15) . . ?
C66 N11 Co3 128.5(13) . . ?
C70 N11 Co3 110.7(11) . . ?
C71 N12 C72 119.2(14) . . ?
C71 N12 Co3 113.0(11) . . ?
C72 N12 Co3 127.8(10) . . ?
C87 N13 C80 115.4(13) . . ?
C87 N13 Co3 117.1(11) . . ?
C80 N13 Co3 127.4(9) . . ?
C93 N15 C97 119.0(15) . . ?
C93 N15 Co4 129.5(12) . . ?
C97 N15 Co4 111.3(11) . . ?
C98 N16 C99 126.6(16) . . ?
C98 N16 C199 112(2) . . ?
C99 N16 C199 18.7(16) . . ?
C98 N16 Co4 113.8(11) . . ?
C99 N16 Co4 117.6(12) . . ?
C199 N16 Co4 134.1(18) . . ?
C117 N17 C110 118.5(13) . . ?
C117 N17 Co4 113.7(11) . . ?
C110 N17 Co4 127.6(10) . . ?
C122 N18 C118 115.1(14) . . ?
C122 N18 Co4 131.2(12) . . ?
C118 N18 Co4 113.5(11) . . ?
C123 N19 C228 117.5(15) . . ?
C123 N19 Co2 129.1(12) . . ?
C228 N19 Co2 113.2(12) . . ?
C127 N20 C128 119.5(14) . . ?
C127 N20 Co2 113.2(11) . . ?
C128 N20 Co2 127.2(10) . . ?
C142 N21 C135 115.9(13) . . ?
C142 N21 Co3 116.3(10) . . ?
C135 N21 Co3 127.8(10) . . ?
C148 N22 C143 117.6(14) . . ?
C148 N22 Co3 128.6(12) . . ?
C143 N22 Co3 113.7(12) . . ?
C153 N23 C149 118.1(13) . . ?
C153 N23 Co2 113.2(11) . . ?
C149 N23 Co2 128.8(11) . . ?
C154 N24 C155 118.0(13) . . ?
C154 N24 Co2 114.6(11) . . ?
C155 N24 Co2 127.3(10) . . ?
C6' C1 C2 77.1 . . ?
C6' C1 C6 71.6 . . ?
C2 C1 C6 119.4 . . ?
C6' C1 N1 126.6(12) . . ?
C2 C1 N1 119.5(12) . . ?
C6 C1 N1 120.9(12) . . ?
C6' C1 C2' 116.4 . . ?
C2 C1 C2' 71.5 . . ?
C6 C1 C2' 78.1 . . ?
N1 C1 C2' 116.9(12) . . ?
C1 C2 C3 120.1 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5' C4 C5 72.1 . . ?
C5' C4 C3 76.8 . . ?
C5 C4 C3 118.1 . . ?
C5' C4 C3' 121.1 . . ?
C5 C4 C3' 80.0 . . ?
C3 C4 C3' 72.5 . . ?
C5' C4 C7 120.4 . . ?
C5 C4 C7 121.0 . . ?
C3 C4 C7 120.9 . . ?
C3' C4 C7 118.5 . . ?
C6 C5 C4 121.1 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.1 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3' C2' C1 119.5 . . ?
C3' C2' H2' 120.3 . . ?
C1 C2' H2' 120.3 . . ?
C2' C3' C4 118.9 . . ?
C2' C3' H3' 120.6 . . ?
C4 C3' H3' 120.6 . . ?
C4 C5' C6' 120.0 . . ?
C4 C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C1 C6' C5' 124.1 . . ?
C1 C6' H6' 117.9 . . ?
C5' C6' H6' 117.9 . . ?
N1 C8 C9 117.7(15) . . ?
N1 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
N2 C9 C10 119.4(15) . . ?
N2 C9 C8 115.7(15) . . ?
C10 C9 C8 124.6(17) . . ?
C11 C10 C9 121.6(16) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.7(16) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 119.5(14) . . ?
C13 C12 C15 123.1(14) . . ?
C11 C12 C15 117.3(16) . . ?
N2 C13 C12 123.0(14) . . ?
N2 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N3 C14 C15 125.4(13) . . ?
N3 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C14 C15 C16 116.2(14) . . ?
C14 C15 C12 123.6(14) . . ?
C16 C15 C12 120.2(15) . . ?
C17 C16 C15 119.9(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 118.8(15) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N3 C18 C17 123.1(15) . . ?
N3 C18 C19 115.2(15) . . ?
C17 C18 C19 121.7(16) . . ?
N4 C19 C18 118.8(15) . . ?
N4 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C25 119.4 . . ?
C21 C20 N4 118.6(7) . . ?
C25 C20 N4 121.9(7) . . ?
C22 C21 C20 120.1 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 118.1 . . ?
C22 C23 C26 120.9 . . ?
C24 C23 C26 120.9 . . ?
C25 C24 C23 121.1 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.1 . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32' C27 C28 77.6 . . ?
C32' C27 C32 62.3 . . ?
C28 C27 C32 119.4 . . ?
C32' C27 N5 125.8(8) . . ?
C28 C27 N5 120.8(6) . . ?
C32 C27 N5 119.3(7) . . ?
C32' C27 C28' 119.8 . . ?
C28 C27 C28' 52.5 . . ?
C32 C27 C28' 112.0 . . ?
N5 C27 C28' 109.2(8) . . ?
C27 C28 C29 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 121.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.1 . . ?
C31 C30 C33 120.9 . . ?
C29 C30 C33 120.9 . . ?
C32 C31 C30 121.1 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.1 . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C29' C28' C27 114.5 . . ?
C29' C28' H28' 122.8 . . ?
C27 C28' H28' 122.8 . . ?
C28' C29' C30' 121.1 . . ?
C28' C29' H29' 119.5 . . ?
C30' C29' H29' 119.5 . . ?
C31' C30' C29' 118.1 . . ?
C31' C30' C33' 120.9 . . ?
C29' C30' C33' 120.9 . . ?
C32' C31' C30' 121.1 . . ?
C32' C31' H31' 119.5 . . ?
C30' C31' H31' 119.5 . . ?
C27 C32' C31' 123.1 . . ?
C27 C32' H32' 118.4 . . ?
C31' C32' H32' 118.4 . . ?
C30' C33' H33D 109.5 . . ?
C30' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C30' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N5 C34 C35 110(2) . . ?
N5 C34 H34 124.8 . . ?
C35 C34 H34 124.8 . . ?
C35 N6 C39 120.0 . . ?
C35 N6 Co1 108.2(8) . . ?
C39 N6 Co1 131.0(9) . . ?
N6 C35 C36 120.0 . . ?
N6 C35 C34 119.9(16) . . ?
C36 C35 C34 120.0(16) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 119.0(9) . . ?
C39 C38 C41 119.9(8) . . ?
C38 C39 N6 120.0 . . ?
C38 C39 H39 120.0 . . ?
N6 C39 H39 120.0 . . ?
C40 N7 C44 120.0 . . ?
C40 N7 Co4 120.0(8) . . ?
C44 N7 Co4 116.3(8) . . ?
N7 C40 C41 120.0 . . ?
N7 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C38 121.7(9) . . ?
C40 C41 C38 118.2(9) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 N7 120.0 . . ?
C43 C44 C45 132.6(13) . . ?
N7 C44 C45 107.4(13) . . ?
N5 C34' C35' 130(3) . . ?
N5 C34' H34' 115.0 . . ?
C35' C34' H34' 115.0 . . ?
C35' N6' C39' 120.0 . . ?
C35' N6' Co1 117.7(10) . . ?
C39' N6' Co1 120.0(10) . . ?
N6' C35' C36' 120.0 . . ?
N6' C35' C34' 103(2) . . ?
C36' C35' C34' 137.1(19) . . ?
C35' C36' C37' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C38' C37' C36' 120.0 . . ?
C38' C37' H37' 120.0 . . ?
C36' C37' H37' 120.0 . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' C41' 123.4(9) . . ?
C39' C38' C41' 116.6(9) . . ?
C38' C39' N6' 120.0 . . ?
C38' C39' H39' 120.0 . . ?
N6' C39' H39' 120.0 . . ?
C40' N7' C44' 120.0 . . ?
C40' N7' Co4 134.0(10) . . ?
C44' N7' Co4 104.4(10) . . ?
N7' C40' C41' 120.0 . . ?
N7' C40' H40' 120.0 . . ?
C41' C40' H40' 120.0 . . ?
C42' C41' C40' 120.0 . . ?
C42' C41' C38' 115.6(10) . . ?
C40' C41' C38' 121.7(9) . . ?
C43' C42' C41' 120.0 . . ?
C43' C42' H42' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C42' C43' C44' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C43' C44' N7' 120.0 . . ?
C43' C44' C45 116.7(15) . . ?
N7' C44' C45 123.3(15) . . ?
N8 C45 C44 123.2(16) . . ?
N8 C45 C44' 114.6(16) . . ?
C44 C45 C44' 9.7(12) . . ?
N8 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C44' C45 H45 126.8 . . ?
C47 C46 C51 119.4 . . ?
C47 C46 N8 121.9(7) . . ?
C51 C46 N8 118.5(7) . . ?
C48 C47 C46 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 118.1 . . ?
C48 C49 C52 121.0 . . ?
C50 C49 C52 120.9 . . ?
C51 C50 C49 121.1 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C46 120.1 . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 119.4 . . ?
C58 C53 N9 119.9(6) . . ?
C54 C53 N9 120.6(6) . . ?
C55 C54 C53 120.1 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.1 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 118.1 . . ?
C57 C56 C59 120.9 . . ?
C55 C56 C59 120.9 . . ?
C58 C57 C56 121.1 . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 120.1 . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N9 C60 C61 119.5(15) . . ?
N9 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C62 C61 N10 123.4(16) . . ?
C62 C61 C60 122.3(18) . . ?
N10 C61 C60 114.0(15) . . ?
C61 C62 C63 117.4(18) . . ?
C61 C62 H62 121.3 . . ?
C63 C62 H62 121.3 . . ?
C64 C63 C62 121.8(18) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C63 C64 C146 117.6(16) . . ?
C63 C64 C67 121.2(18) . . ?
C146 C64 C67 121.1(17) . . ?
N11 C66 C67 121.7(16) . . ?
N11 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C66 C67 C68 118.3(18) . . ?
C66 C67 C64 121.1(18) . . ?
C68 C67 C64 120.2(19) . . ?
C67 C68 C69 121.0(19) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 116.7(19) . . ?
C70 C69 H69 121.6 . . ?
C68 C69 H69 121.6 . . ?
N11 C70 C69 121.2(17) . . ?
N11 C70 C71 118.3(17) . . ?
C69 C70 C71 121(2) . . ?
N12 C71 C70 120.1(18) . . ?
N12 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C77' C72 C77 50.1 . . ?
C77' C72 C73 96.7 . . ?
C77 C72 C73 119.4 . . ?
C77' C72 N12 117.0(7) . . ?
C77 C72 N12 118.4(8) . . ?
C73 C72 N12 121.9(8) . . ?
C77' C72 C73' 116.7 . . ?
C77 C72 C73' 103.6 . . ?
C73 C72 C73' 41.0 . . ?
N12 C72 C73' 125.2(8) . . ?
C74 C73 C72 120.1 . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 121.1 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 118.1 . . ?
C74 C75 C76' 91.4 . . ?
C76 C75 C76' 56.3 . . ?
C74 C75 C74' 35.0 . . ?
C76 C75 C74' 109.5 . . ?
C76' C75 C74' 115.7 . . ?
C74 C75 C78 120.9 . . ?
C76 C75 C78 120.9 . . ?
C76' C75 C78 122.0 . . ?
C74' C75 C78 117.5 . . ?
C77 C76 C75 121.1 . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C72 C77 C76 120.1 . . ?
C72 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C85 C80 C81 119.4 . . ?
C85 C80 N13 120.2(7) . . ?
C81 C80 N13 120.4(7) . . ?
C82 C81 C80 120.1 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C81 C82 C83 121.1 . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 C84 118.1 . . ?
C82 C83 C86 120.9 . . ?
C84 C83 C86 120.9 . . ?
C85 C84 C83 121.1 . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C80 120.2 . . ?
C84 C85 H85 119.9 . . ?
C80 C85 H85 119.9 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C74' C73' C72 120.3 . . ?
C74' C73' H73' 119.9 . . ?
C72 C73' H73' 119.9 . . ?
C73' C74' C75 117.7 . . ?
C73' C74' H74' 121.1 . . ?
C75 C74' H74' 121.1 . . ?
C77' C76' C75 117.8 . . ?
C77' C76' H76' 121.1 . . ?
C75 C76' H76' 121.1 . . ?
C72 C77' C76' 122.9 . . ?
C72 C77' H77' 118.5 . . ?
C76' C77' H77' 118.5 . . ?
N13 C87 C88 117.4(15) . . ?
N13 C87 H87 121.3 . . ?
C88 C87 H87 121.3 . . ?
C88 N14 C92 120.0 . . ?
C88 N14 Co3 112.4(6) . . ?
C92 N14 Co3 127.6(6) . . ?
N14 C88 C89 120.0 . . ?
N14 C88 C87 115.6(11) . . ?
C89 C88 C87 124.4(11) . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 C94 119.4(10) . . ?
C92 C91 C94 120.6(10) . . ?
C91 C92 N14 120.0 . . ?
C91 C92 H92 120.0 . . ?
N14 C92 H92 120.0 . . ?
N15 C93 C94 123.9(18) . . ?
N15 C93 H93 118.1 . . ?
C94 C93 H93 118.1 . . ?
C93 C94 C95 118.1(18) . . ?
C93 C94 C91 123.5(17) . . ?
C95 C94 C91 118.4(17) . . ?
C94 C95 C96 118.7(19) . . ?
C94 C95 H95 120.7 . . ?
C96 C95 H95 120.7 . . ?
C97 C96 C95 120.1(19) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
N15 C97 C96 119.6(17) . . ?
N15 C97 C98 117.7(17) . . ?
C96 C97 C98 122.6(19) . . ?
N16 C98 C97 117.7(17) . . ?
N16 C98 H98 121.2 . . ?
C97 C98 H98 121.2 . . ?
C100 C99 C104 119.4 . . ?
C100 C99 N16 123.0(9) . . ?
C104 C99 N16 116.3(8) . . ?
C101 C100 C99 120.1 . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C100 C101 C102 121.1 . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C103 C102 C101 118.1 . . ?
C103 C102 C105 120.9 . . ?
C101 C102 C105 121.0 . . ?
C104 C103 C102 121.1 . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C103 C104 C99 120.1 . . ?
C103 C104 H104 119.9 . . ?
C99 C104 H104 119.9 . . ?
N17 C110 C111 118.2(10) . . ?
N17 C110 C115 122.3(10) . . ?
C111 C110 C115 119.4 . . ?
C112 C111 C110 120.1 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C111 C112 C113 121.1 . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C114 C113 C112 118.1 . . ?
C114 C113 C116 121.0 . . ?
C112 C113 C116 120.9 . . ?
C115 C114 C113 121.1 . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C114 C115 C110 120.1 . . ?
C114 C115 H115 119.9 . . ?
C110 C115 H115 119.9 . . ?
C113 C116 H11A 109.5 . . ?
C113 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C113 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C200 C199 C204 119.4 . . ?
C200 C199 N16 119(2) . . ?
C204 C199 N16 120(2) . . ?
C201 C200 C199 120.1 . . ?
C201 C200 H200 119.9 . . ?
C199 C200 H200 119.9 . . ?
C200 C201 C202 121.1 . . ?
C200 C201 H201 119.5 . . ?
C202 C201 H201 119.5 . . ?
C203 C202 C201 118.1 . . ?
C203 C202 C205 120.9 . . ?
C201 C202 C205 120.9 . . ?
C204 C203 C202 121.1 . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
C203 C204 C199 120.1 . . ?
C203 C204 H204 119.9 . . ?
C199 C204 H204 119.9 . . ?
C202 C205 H20A 109.5 . . ?
C202 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C202 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
N17 C117 C118 121.2(16) . . ?
N17 C117 H117 119.4 . . ?
C118 C117 H117 119.4 . . ?
C119 C118 N18 124.4(16) . . ?
C119 C118 C117 122.3(18) . . ?
N18 C118 C117 113.3(16) . . ?
C118 C119 C120 119.3(16) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 H119 120.3 . . ?
C121 C120 C119 117.5(16) . . ?
C121 C120 H120 121.3 . . ?
C119 C120 H120 121.3 . . ?
C122 C121 C120 118.0(17) . . ?
C122 C121 C124 121.8(15) . . ?
C120 C121 C124 120.1(17) . . ?
N18 C122 C121 125.2(16) . . ?
N18 C122 H122 117.4 . . ?
C121 C122 H122 117.4 . . ?
N19 C123 C124 124.8(16) . . ?
N19 C123 H123 117.6 . . ?
C124 C123 H123 117.6 . . ?
C123 C124 C125 115.6(16) . . ?
C123 C124 C121 121.9(16) . . ?
C125 C124 C121 122.5(15) . . ?
C126 C125 C124 119.4(16) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 H125 120.3 . . ?
C228 C126 C125 120.4(17) . . ?
C228 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
N20 C127 C228 121.4(17) . . ?
N20 C127 H127 119.3 . . ?
C228 C127 H127 119.3 . . ?
C126 C228 N19 122.0(17) . . ?
C126 C228 C127 123.5(19) . . ?
N19 C228 C127 114.5(17) . . ?
C129 C128 C133 119.4 . . ?
C129 C128 N20 115.3(7) . . ?
C133 C128 N20 125.1(7) . . ?
C130 C129 C128 120.1 . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C129 C130 C131 121.1 . . ?
C129 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C132 C131 C130 118.1 . . ?
C132 C131 C134 121.0 . . ?
C130 C131 C134 120.9 . . ?
C133 C132 C131 121.1 . . ?
C133 C132 H132 119.4 . . ?
C131 C132 H132 119.4 . . ?
C132 C133 C128 120.1 . . ?
C132 C133 H133 119.9 . . ?
C128 C133 H133 119.9 . . ?
C131 C134 H13A 109.5 . . ?
C131 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C131 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C240 C135 C140 56.1 . . ?
C240 C135 C136 100.1 . . ?
C140 C135 C136 119.4 . . ?
C240 C135 N21 107.8(7) . . ?
C140 C135 N21 116.8(7) . . ?
C136 C135 N21 123.7(7) . . ?
C240 C135 C236 120.5 . . ?
C140 C135 C236 82.3 . . ?
C136 C135 C236 62.9 . . ?
N21 C135 C236 129.7(7) . . ?
C137 C136 C135 120.2 . . ?
C137 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C136 C137 C138 121.1 . . ?
C136 C137 H137 119.5 . . ?
C138 C137 H137 119.5 . . ?
C139 C138 C137 118.1 . . ?
C139 C138 C141 120.9 . . ?
C137 C138 C141 120.9 . . ?
C140 C139 C138 121.1 . . ?
C140 C139 H139 119.5 . . ?
C138 C139 H139 119.5 . . ?
C135 C140 C139 120.1 . . ?
C135 C140 H140 119.9 . . ?
C139 C140 H140 119.9 . . ?
C237 C236 C135 116.5 . . ?
C237 C236 H236 121.8 . . ?
C135 C236 H236 121.8 . . ?
C236 C237 C238 121.1 . . ?
C236 C237 H237 119.5 . . ?
C238 C237 H237 119.5 . . ?
C239 C238 C237 118.1 . . ?
C239 C238 C241 121.0 . . ?
C237 C238 C241 120.9 . . ?
C240 C239 C238 121.1 . . ?
C240 C239 H239 119.4 . . ?
C238 C239 H239 119.4 . . ?
C135 C240 C239 121.3 . . ?
C135 C240 H240 119.3 . . ?
C239 C240 H240 119.3 . . ?
C238 C241 H24A 109.5 . . ?
C238 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C238 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
N21 C142 C143 117.3(15) . . ?
N21 C142 H142 121.3 . . ?
C143 C142 H142 121.3 . . ?
C144 C143 N22 122.9(17) . . ?
C144 C143 C142 122.0(16) . . ?
N22 C143 C142 114.9(15) . . ?
C143 C144 C145 118.8(16) . . ?
C143 C144 H144 120.6 . . ?
C145 C144 H144 120.6 . . ?
C147 C145 C144 119.0(15) . . ?
C147 C145 H145 120.5 . . ?
C144 C145 H145 120.5 . . ?
N10 C146 C64 121.1(15) . . ?
N10 C146 H146 119.5 . . ?
C64 C146 H146 119.5 . . ?
C145 C147 C148 118.4(15) . . ?
C145 C147 C150 120.0(15) . . ?
C148 C147 C150 121.4(15) . . ?
N22 C148 C147 123.1(14) . . ?
N22 C148 H148 118.4 . . ?
C147 C148 H148 118.4 . . ?
N23 C149 C150 121.6(14) . . ?
N23 C149 H149 119.2 . . ?
C150 C149 H149 119.2 . . ?
C151 C150 C149 117.0(15) . . ?
C151 C150 C147 124.2(16) . . ?
C149 C150 C147 118.4(15) . . ?
C150 C151 C152 121.8(16) . . ?
C150 C151 H151 119.1 . . ?
C152 C151 H151 119.1 . . ?
C153 C152 C151 117.4(16) . . ?
C153 C152 H152 121.3 . . ?
C151 C152 H152 121.3 . . ?
C152 C153 N23 124.1(14) . . ?
C152 C153 C154 120.1(17) . . ?
N23 C153 C154 115.9(15) . . ?
N24 C154 C153 118.5(15) . . ?
N24 C154 H154 120.7 . . ?
C153 C154 H154 120.7 . . ?
C156 C155 C160 119.4 . . ?
C156 C155 N24 120.5(10) . . ?
C160 C155 N24 120.0(10) . . ?
C155 C156 C157 120.1 . . ?
C155 C156 H156 119.9 . . ?
C157 C156 H156 119.9 . . ?
C156 C157 C158 121.1 . . ?
C156 C157 H157 119.4 . . ?
C158 C157 H157 119.4 . . ?
C157 C158 C159 118.1 . . ?
C157 C158 C161 120.9 . . ?
C159 C158 C161 121.0 . . ?
C160 C159 C158 121.1 . . ?
C160 C159 H159 119.5 . . ?
C158 C159 H159 119.5 . . ?
C159 C160 C155 120.1 . . ?
C159 C160 H160 119.9 . . ?
C155 C160 H160 119.9 . . ?
C158 C161 H16A 109.5 . . ?
C158 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C158 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
P1 F30A F25A 67(5) . . ?
P1 F25A F30A 33(2) . . ?
F35 P3 F33 93.0(9) . . ?
F35 P3 F36 91.4(8) . . ?
F33 P3 F36 90.2(8) . . ?
F35 P3 F32 177.1(11) . . ?
F33 P3 F32 89.7(8) . . ?
F36 P3 F32 89.7(8) . . ?
F35 P3 F31 89.8(8) . . ?
F33 P3 F31 177.1(11) . . ?
F36 P3 F31 89.8(8) . . ?
F32 P3 F31 87.4(8) . . ?
F35 P3 F34 88.9(8) . . ?
F33 P3 F34 89.7(8) . . ?
F36 P3 F34 179.7(13) . . ?
F32 P3 F34 90.0(8) . . ?
F31 P3 F34 90.3(8) . . ?
F35' P3' F33' 90.9(10) . . ?
F35' P3' F32' 179.1(14) . . ?
F33' P3' F32' 89.4(10) . . ?
F35' P3' F36' 91.0(10) . . ?
F33' P3' F36' 90.6(10) . . ?
F32' P3' F36' 89.8(10) . . ?
F35' P3' F31' 89.5(10) . . ?
F33' P3' F31' 90.1(10) . . ?
F32' P3' F31' 89.7(10) . . ?
F36' P3' F31' 179.1(14) . . ?
F35' P3' F34' 89.9(10) . . ?
F33' P3' F34' 179.0(14) . . ?
F32' P3' F34' 89.7(10) . . ?
F36' P3' F34' 89.9(10) . . ?
F31' P3' F34' 89.4(10) . . ?
F1B Sb1 F6 101.2(12) . . ?
F1B Sb1 F2A 118.7(14) . . ?
F6 Sb1 F2A 107.5(12) . . ?
F1B Sb1 F2B 91.0(8) . . ?
F6 Sb1 F2B 120.0(11) . . ?
F2A Sb1 F2B 116.9(14) . . ?
F1B Sb1 F5B 91.9(8) . . ?
F6 Sb1 F5B 31.2(11) . . ?
F2A Sb1 F5B 136.1(16) . . ?
F2B Sb1 F5B 90.9(8) . . ?
F1B Sb1 F5 23.4(10) . . ?
F6 Sb1 F5 92.0(4) . . ?
F2A Sb1 F5 102.3(12) . . ?
F2B Sb1 F5 114.1(11) . . ?
F5B Sb1 F5 95.1(12) . . ?
F1B Sb1 F3A 101.9(17) . . ?
F6 Sb1 F3A 130.6(14) . . ?
F2A Sb1 F3A 98.5(15) . . ?
F2B Sb1 F3A 18.5(16) . . ?
F5B Sb1 F3A 105.2(16) . . ?
F5 Sb1 F3A 122.9(14) . . ?
F1B Sb1 F1 114.1(12) . . ?
F6 Sb1 F1 91.4(4) . . ?
F2A Sb1 F1 19.0(12) . . ?
F2B Sb1 F1 135.6(11) . . ?
F5B Sb1 F1 122.1(12) . . ?
F5 Sb1 F1 93.2(9) . . ?
F3A Sb1 F1 117.2(15) . . ?
F1B Sb1 F3B 89.8(8) . . ?
F6 Sb1 F3B 146.8(11) . . ?
F2A Sb1 F3B 41.5(15) . . ?
F2B Sb1 F3B 90.6(8) . . ?
F5B Sb1 F3B 177.7(9) . . ?
F5 Sb1 F3B 85.9(13) . . ?
F3A Sb1 F3B 75.8(16) . . ?
F1 Sb1 F3B 55.7(12) . . ?
F1B Sb1 F4B 178.3(10) . . ?
F6 Sb1 F4B 79.4(12) . . ?
F2A Sb1 F4B 59.6(15) . . ?
F2B Sb1 F4B 90.0(8) . . ?
F5B Sb1 F4B 89.4(8) . . ?
F5 Sb1 F4B 155.4(12) . . ?
F3A Sb1 F4B 78.8(18) . . ?
F1 Sb1 F4B 64.3(13) . . ?
F3B Sb1 F4B 88.9(8) . . ?
F1B Sb1 F6B 89.9(8) . . ?
F6 Sb1 F6B 59.9(11) . . ?
F2A Sb1 F6B 62.4(14) . . ?
F2B Sb1 F6B 179.0(10) . . ?
F5B Sb1 F6B 89.3(8) . . ?
F5 Sb1 F6B 66.9(11) . . ?
F3A Sb1 F6B 160.8(16) . . ?
F1 Sb1 F6B 43.6(11) . . ?
F3B Sb1 F6B 89.2(8) . . ?
F4B Sb1 F6B 89.0(8) . . ?
F1B Sb1 F4 80.0(12) . . ?
F6 Sb1 F4 177.5(5) . . ?
F2A Sb1 F4 73.6(13) . . ?
F2B Sb1 F4 57.6(11) . . ?
F5B Sb1 F4 147.0(11) . . ?
F5 Sb1 F4 89.9(4) . . ?
F3A Sb1 F4 46.9(14) . . ?
F1 Sb1 F4 90.1(4) . . ?
F3B Sb1 F4 35.0(11) . . ?
F4B Sb1 F4 99.5(13) . . ?
F6B Sb1 F4 122.4(11) . . ?
F12 Sb2 F8 89.3(9) . . ?
F12 Sb2 F10 91.0(9) . . ?
F8 Sb2 F10 90.0(9) . . ?
F12 Sb2 F9 89.8(9) . . ?
F8 Sb2 F9 174.9(8) . . ?
F10 Sb2 F9 95.0(9) . . ?
F12 Sb2 F11 178.6(8) . . ?
F8 Sb2 F11 92.1(7) . . ?
F10 Sb2 F11 89.2(8) . . ?
F9 Sb2 F11 88.8(8) . . ?
F12 Sb2 F7 90.2(9) . . ?
F8 Sb2 F7 86.4(8) . . ?
F10 Sb2 F7 176.3(9) . . ?
F9 Sb2 F7 88.5(8) . . ?
F11 Sb2 F7 89.7(8) . . ?
F14 Sb3 F17 96.0(13) . . ?
F14 Sb3 F16 169.6(11) . . ?
F17 Sb3 F16 92.1(9) . . ?
F14 Sb3 F15 93.3(8) . . ?
F17 Sb3 F15 89.8(8) . . ?
F16 Sb3 F15 93.1(7) . . ?
F14 Sb3 F18 84.1(13) . . ?
F17 Sb3 F18 176.1(11) . . ?
F16 Sb3 F18 87.3(10) . . ?
F15 Sb3 F18 94.1(11) . . ?
F14 Sb3 F13 87.2(8) . . ?
F17 Sb3 F13 86.0(10) . . ?
F16 Sb3 F13 87.0(7) . . ?
F15 Sb3 F13 175.8(10) . . ?
F18 Sb3 F13 90.2(12) . . ?
F21 Sb4 F19 178.4(11) . . ?
F21 Sb4 F22 93.0(12) . . ?
F19 Sb4 F22 87.4(9) . . ?
F21 Sb4 F20 88.4(11) . . ?
F19 Sb4 F20 91.3(8) . . ?
F22 Sb4 F20 177.9(11) . . ?
F21 Sb4 F23 91.6(12) . . ?
F19 Sb4 F23 89.9(9) . . ?
F22 Sb4 F23 92.9(10) . . ?
F20 Sb4 F23 85.5(8) . . ?
F21 Sb4 F24 91.2(11) . . ?
F19 Sb4 F24 87.2(8) . . ?
F22 Sb4 F24 93.1(10) . . ?
F20 Sb4 F24 88.4(8) . . ?
F23 Sb4 F24 173.2(9) . . ?
F30A P1 F27 136(5) . . ?
F30A P1 F28 104(5) . . ?
F27 P1 F28 92.0(8) . . ?
F30A P1 F29A 103(5) . . ?
F27 P1 F29A 118.4(12) . . ?
F28 P1 F29A 91.3(11) . . ?
F30A P1 F25A 80(5) . . ?
F27 P1 F25A 113.9(14) . . ?
F28 P1 F25A 24.2(13) . . ?
F29A P1 F25A 89.5(15) . . ?
F30A P1 F29 128(5) . . ?
F27 P1 F29 92.5(8) . . ?
F28 P1 F29 91.2(8) . . ?
F29A P1 F29 25.9(10) . . ?
F25A P1 F29 99.8(15) . . ?
F30A P1 F29' 55(5) . . ?
F27 P1 F29' 123.0(13) . . ?
F28 P1 F29' 48.4(12) . . ?
F29A P1 F29' 103.7(16) . . ?
F25A P1 F29' 27.0(15) . . ?
F29 P1 F29' 121.7(14) . . ?
F30A P1 F26 73(5) . . ?
F27 P1 F26 91.3(7) . . ?
F28 P1 F26 176.4(9) . . ?
F29A P1 F26 88.4(11) . . ?
F25A P1 F26 152.2(14) . . ?
F29 P1 F26 90.1(7) . . ?
F29' P1 F26 128.3(12) . . ?
F30A P1 F25 48(5) . . ?
F27 P1 F25 92.0(7) . . ?
F28 P1 F25 90.5(8) . . ?
F29A P1 F25 149.5(13) . . ?
F25A P1 F25 80.0(14) . . ?
F29 P1 F25 175.1(9) . . ?
F29' P1 F25 56.8(13) . . ?
F26 P1 F25 88.0(7) . . ?
F30A P1 F26' 39(5) . . ?
F27 P1 F26' 109.9(12) . . ?
F28 P1 F26' 141.1(12) . . ?
F29A P1 F26' 104.7(15) . . ?
F25A P1 F26' 119.2(16) . . ?
F29 P1 F26' 118.4(12) . . ?
F29' P1 F26' 93.0(10) . . ?
F26 P1 F26' 35.8(10) . . ?
F25 P1 F26' 58.2(12) . . ?
F30A P1 F30 43(5) . . ?
F27 P1 F30 178.4(9) . . ?
F28 P1 F30 89.4(8) . . ?
F29A P1 F30 62.2(11) . . ?
F25A P1 F30 67.4(14) . . ?
F29 P1 F30 88.0(8) . . ?
F29' P1 F30 57.7(13) . . ?
F26 P1 F30 87.3(7) . . ?
F25 P1 F30 87.4(8) . . ?
F26' P1 F30 68.6(13) . . ?
F30A P1 F27' 92(5) . . ?
F27 P1 F27' 46.8(10) . . ?
F28 P1 F27' 86.9(11) . . ?
F29A P1 F27' 164.9(14) . . ?
F25A P1 F27' 94.9(16) . . ?
F29 P1 F27' 139.1(12) . . ?
F29' P1 F27' 86.3(14) . . ?
F26 P1 F27' 94.3(10) . . ?
F25 P1 F27' 45.6(10) . . ?
F26' P1 F27' 85.8(11) . . ?
F30 P1 F27' 132.8(12) . . ?
F45 P2 F46 92.1(9) . . ?
F45 P2 F49 92.0(9) . . ?
F46 P2 F49 175.0(12) . . ?
F45 P2 F44 178.8(11) . . ?
F46 P2 F44 89.1(8) . . ?
F49 P2 F44 86.9(8) . . ?
F45 P2 F48 90.5(9) . . ?
F46 P2 F48 88.4(10) . . ?
F49 P2 F48 88.6(9) . . ?
F44 P2 F48 90.0(9) . . ?
F45 P2 F47 90.7(9) . . ?
F46 P2 F47 94.9(15) . . ?
F49 P2 F47 88.0(10) . . ?
F44 P2 F47 88.6(8) . . ?
F48 P2 F47 176.4(13) . . ?
F44A P2' F48A 104(4) . . ?
F44A P2' F46A 112(5) . . ?
F48A P2' F46A 126(4) . . ?
F44A P2' F45A 153(4) . . ?
F48A P2' F45A 69(3) . . ?
F46A P2' F45A 91(3) . . ?
F40 P4 F41 175.8(13) . . ?
F40 P4 F42' 90.5(13) . . ?
F41 P4 F42' 89.2(12) . . ?
F40 P4 F39 92.2(10) . . ?
F41 P4 F39 91.3(9) . . ?
F42' P4 F39 129.8(11) . . ?
F40 P4 F38 91.2(10) . . ?
F41 P4 F38 90.9(10) . . ?
F42' P4 F38 34.5(9) . . ?
F39 P4 F38 95.3(10) . . ?
F40 P4 F39' 87.1(14) . . ?
F41 P4 F39' 94.5(13) . . ?
F42' P4 F39' 161.2(12) . . ?
F39 P4 F39' 31.9(10) . . ?
F38 P4 F39' 126.9(12) . . ?
F40 P4 F41' 150.3(15) . . ?
F41 P4 F41' 25.8(13) . . ?
F42' P4 F41' 97.5(12) . . ?
F39 P4 F41' 104.1(14) . . ?
F38 P4 F41' 111.4(14) . . ?
F39' P4 F41' 93.7(13) . . ?
F40 P4 F38' 57.2(14) . . ?
F41 P4 F38' 127.0(15) . . ?
F42' P4 F38' 83.5(13) . . ?
F39 P4 F38' 57.2(13) . . ?
F38 P4 F38' 56.1(13) . . ?
F39' P4 F38' 79.6(14) . . ?
F41' P4 F38' 152.0(16) . . ?
F40 P4 F37 89.5(10) . . ?
F41 P4 F37 88.0(9) . . ?
F42' P4 F37 139.6(11) . . ?
F39 P4 F37 90.6(9) . . ?
F38 P4 F37 174.0(11) . . ?
F39' P4 F37 59.1(11) . . ?
F41' P4 F37 66.1(13) . . ?
F38' P4 F37 128.7(14) . . ?
F40 P4 F40' 134.9(16) . . ?
F41 P4 F40' 49.2(14) . . ?
F42' P4 F40' 84.9(15) . . ?
F39 P4 F40' 59.1(14) . . ?
F38 P4 F40' 61.3(15) . . ?
F39' P4 F40' 83.6(15) . . ?
F41' P4 F40' 74.5(16) . . ?
F38' P4 F40' 77.8(17) . . ?
F37 P4 F40' 121.6(15) . . ?
F40 P4 F37' 20.0(15) . . ?
F41 P4 F37' 155.9(15) . . ?
F42' P4 F37' 94.9(11) . . ?
F39 P4 F37' 104.0(13) . . ?
F38 P4 F37' 105.8(14) . . ?
F39' P4 F37' 89.2(12) . . ?
F41' P4 F37' 130.3(16) . . ?
F38' P4 F37' 77.1(15) . . ?
F37 P4 F37' 73.5(14) . . ?
F40' P4 F37' 154.8(17) . . ?
F40 P4 F42 88.5(10) . . ?
F41 P4 F42 87.8(9) . . ?
F42' P4 F42 54.8(9) . . ?
F39 P4 F42 175.3(11) . . ?
F38 P4 F42 89.3(9) . . ?
F39' P4 F42 143.6(12) . . ?
F41' P4 F42 73.3(14) . . ?
F38' P4 F42 126.7(14) . . ?
F37 P4 F42 84.8(8) . . ?
F40' P4 F42 123.0(15) . . ?
F37' P4 F42 75.4(13) . . ?

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
N6 Co1 N1 C8 84.6(12) . . . . ?
N5 Co1 N1 C8 161.8(11) . . . . ?
N2 Co1 N1 C8 -9.1(11) . . . . ?
N9 Co1 N1 C8 -96.1(11) . . . . ?
N10 Co1 N1 C8 -18(5) . . . . ?
N6' Co1 N1 C8 91.0(12) . . . . ?
N6 Co1 N1 C1 -88.3(14) . . . . ?
N5 Co1 N1 C1 -11.1(14) . . . . ?
N2 Co1 N1 C1 178.0(14) . . . . ?
N9 Co1 N1 C1 91.0(13) . . . . ?
N10 Co1 N1 C1 169(4) . . . . ?
N6' Co1 N1 C1 -81.9(14) . . . . ?
N6 Co1 N2 C13 104.5(12) . . . . ?
N5 Co1 N2 C13 117(3) . . . . ?
N9 Co1 N2 C13 -68.8(12) . . . . ?
N10 Co1 N2 C13 8.1(12) . . . . ?
N1 Co1 N2 C13 -170.7(12) . . . . ?
N6' Co1 N2 C13 105.1(12) . . . . ?
N6 Co1 N2 C9 -73.9(11) . . . . ?
N5 Co1 N2 C9 -62(4) . . . . ?
N9 Co1 N2 C9 112.8(10) . . . . ?
N10 Co1 N2 C9 -170.3(10) . . . . ?
N1 Co1 N2 C9 10.9(10) . . . . ?
N6' Co1 N2 C9 -73.3(11) . . . . ?
N20 Co2 N3 C14 -77.8(12) . . . . ?
N4 Co2 N3 C14 -178.3(13) . . . . ?
N19 Co2 N3 C14 -1.0(13) . . . . ?
N24 Co2 N3 C14 109(3) . . . . ?
N23 Co2 N3 C14 94.3(12) . . . . ?
N20 Co2 N3 C18 106.0(11) . . . . ?
N4 Co2 N3 C18 5.5(10) . . . . ?
N19 Co2 N3 C18 -177.1(10) . . . . ?
N24 Co2 N3 C18 -68(4) . . . . ?
N23 Co2 N3 C18 -81.9(10) . . . . ?
N20 Co2 N4 C19 -89.4(12) . . . . ?
N3 Co2 N4 C19 -2.7(11) . . . . ?
N19 Co2 N4 C19 -20(4) . . . . ?
N24 Co2 N4 C19 169.3(12) . . . . ?
N23 Co2 N4 C19 92.2(12) . . . . ?
N20 Co2 N4 C20 90.7(11) . . . . ?
N3 Co2 N4 C20 177.3(11) . . . . ?
N19 Co2 N4 C20 160(3) . . . . ?
N24 Co2 N4 C20 -10.7(11) . . . . ?
N23 Co2 N4 C20 -87.8(11) . . . . ?
N6 Co1 N5 C34' 14.7(17) . . . . ?
N2 Co1 N5 C34' 2(4) . . . . ?
N9 Co1 N5 C34' -172.2(15) . . . . ?
N10 Co1 N5 C34' 111.5(16) . . . . ?
N1 Co1 N5 C34' -68.5(16) . . . . ?
N6' Co1 N5 C34' 14.3(13) . . . . ?
N6 Co1 N5 C34 -32.2(11) . . . . ?
N2 Co1 N5 C34 -45(4) . . . . ?
N9 Co1 N5 C34 141.0(12) . . . . ?
N10 Co1 N5 C34 64.7(12) . . . . ?
N1 Co1 N5 C34 -115.3(12) . . . . ?
N6' Co1 N5 C34 -32.6(13) . . . . ?
N6 Co1 N5 C27 173.0(13) . . . . ?
N2 Co1 N5 C27 160(3) . . . . ?
N9 Co1 N5 C27 -13.9(12) . . . . ?
N10 Co1 N5 C27 -90.2(12) . . . . ?
N1 Co1 N5 C27 89.8(12) . . . . ?
N6' Co1 N5 C27 172.6(14) . . . . ?
N18 Co4 N8 C45 100.0(11) . . . . ?
N15 Co4 N8 C45 -19(4) . . . . ?
N16 Co4 N8 C45 -79.6(11) . . . . ?
N17 Co4 N8 C45 176.8(11) . . . . ?
N7 Co4 N8 C45 7.1(10) . . . . ?
N7' Co4 N8 C45 -3.4(11) . . . . ?
N18 Co4 N8 C46 -84.6(11) . . . . ?
N15 Co4 N8 C46 156(3) . . . . ?
N16 Co4 N8 C46 95.8(11) . . . . ?
N17 Co4 N8 C46 -7.7(12) . . . . ?
N7 Co4 N8 C46 -177.5(12) . . . . ?
N7' Co4 N8 C46 172.0(12) . . . . ?
N6 Co1 N9 C60 -13(6) . . . . ?
N5 Co1 N9 C60 -84.5(12) . . . . ?
N2 Co1 N9 C60 96.4(12) . . . . ?
N10 Co1 N9 C60 0.1(11) . . . . ?
N1 Co1 N9 C60 172.6(11) . . . . ?
N6' Co1 N9 C60 -49(4) . . . . ?
N6 Co1 N9 C53 165(5) . . . . ?
N5 Co1 N9 C53 93.8(10) . . . . ?
N2 Co1 N9 C53 -85.3(10) . . . . ?
N10 Co1 N9 C53 178.4(11) . . . . ?
N1 Co1 N9 C53 -9.1(11) . . . . ?
N6' Co1 N9 C53 129(4) . . . . ?
N6 Co1 N10 C61 179.2(12) . . . . ?
N5 Co1 N10 C61 101.3(11) . . . . ?
N2 Co1 N10 C61 -87.6(11) . . . . ?
N9 Co1 N10 C61 0.8(11) . . . . ?
N1 Co1 N10 C61 -78(4) . . . . ?
N6' Co1 N10 C61 172.7(12) . . . . ?
N6 Co1 N10 C146 3.5(13) . . . . ?
N5 Co1 N10 C146 -74.4(12) . . . . ?
N2 Co1 N10 C146 96.7(12) . . . . ?
N9 Co1 N10 C146 -174.9(12) . . . . ?
N1 Co1 N10 C146 106(4) . . . . ?
N6' Co1 N10 C146 -3.0(13) . . . . ?
N13 Co3 N11 C66 110(3) . . . . ?
N21 Co3 N11 C66 -71.8(13) . . . . ?
N22 Co3 N11 C66 4.4(13) . . . . ?
N14 Co3 N11 C66 100.1(12) . . . . ?
N12 Co3 N11 C66 -172.8(13) . . . . ?
N13 Co3 N11 C70 -69(4) . . . . ?
N21 Co3 N11 C70 108.7(11) . . . . ?
N22 Co3 N11 C70 -175.1(11) . . . . ?
N14 Co3 N11 C70 -79.4(11) . . . . ?
N12 Co3 N11 C70 7.8(11) . . . . ?
N13 Co3 N12 C71 163.8(14) . . . . ?
N21 Co3 N12 C71 -91.9(14) . . . . ?
N11 Co3 N12 C71 -7.0(13) . . . . ?
N22 Co3 N12 C71 -26(4) . . . . ?
N14 Co3 N12 C71 87.0(14) . . . . ?
N13 Co3 N12 C72 -15.5(11) . . . . ?
N21 Co3 N12 C72 88.9(11) . . . . ?
N11 Co3 N12 C72 173.7(11) . . . . ?
N22 Co3 N12 C72 155(3) . . . . ?
N14 Co3 N12 C72 -92.3(10) . . . . ?
N21 Co3 N13 C87 171.8(12) . . . . ?
N11 Co3 N13 C87 -10(4) . . . . ?
N22 Co3 N13 C87 96.1(12) . . . . ?
N14 Co3 N13 C87 0.1(11) . . . . ?
N12 Co3 N13 C87 -85.4(12) . . . . ?
N21 Co3 N13 C80 -10.5(11) . . . . ?
N11 Co3 N13 C80 167(3) . . . . ?
N22 Co3 N13 C80 -86.3(10) . . . . ?
N14 Co3 N13 C80 177.8(11) . . . . ?
N12 Co3 N13 C80 92.3(10) . . . . ?
N8 Co4 N15 C93 124(3) . . . . ?
N18 Co4 N15 C93 5.5(13) . . . . ?
N16 Co4 N15 C93 -174.0(14) . . . . ?
N17 Co4 N15 C93 -71.7(13) . . . . ?
N7 Co4 N15 C93 98.6(13) . . . . ?
N7' Co4 N15 C93 108.5(13) . . . . ?
N8 Co4 N15 C97 -50(4) . . . . ?
N18 Co4 N15 C97 -168.8(11) . . . . ?
N16 Co4 N15 C97 11.7(11) . . . . ?
N17 Co4 N15 C97 114.1(11) . . . . ?
N7 Co4 N15 C97 -75.6(11) . . . . ?
N7' Co4 N15 C97 -65.8(12) . . . . ?
N8 Co4 N16 C98 159.5(13) . . . . ?
N18 Co4 N16 C98 -17(5) . . . . ?
N15 Co4 N16 C98 -12.8(13) . . . . ?
N17 Co4 N16 C98 -97.5(13) . . . . ?
N7 Co4 N16 C98 85.9(14) . . . . ?
N7' Co4 N16 C98 80.5(14) . . . . ?
N8 Co4 N16 C99 -5.8(11) . . . . ?
N18 Co4 N16 C99 178(76) . . . . ?
N15 Co4 N16 C99 -178.1(11) . . . . ?
N17 Co4 N16 C99 97.1(10) . . . . ?
N7 Co4 N16 C99 -79.4(11) . . . . ?
N7' Co4 N16 C99 -84.8(11) . . . . ?
N8 Co4 N16 C199 -17(2) . . . . ?
N18 Co4 N16 C199 167(4) . . . . ?
N15 Co4 N16 C199 171(2) . . . . ?
N17 Co4 N16 C199 86(2) . . . . ?
N7 Co4 N16 C199 -90(2) . . . . ?
N7' Co4 N16 C199 -96(2) . . . . ?
N8 Co4 N17 C117 -91.6(13) . . . . ?
N18 Co4 N17 C117 -5.9(12) . . . . ?
N15 Co4 N17 C117 90.8(13) . . . . ?
N16 Co4 N17 C117 167.3(13) . . . . ?
N7 Co4 N17 C117 -31(4) . . . . ?
N7' Co4 N17 C117 96(19) . . . . ?
N8 Co4 N17 C110 83.7(12) . . . . ?
N18 Co4 N17 C110 169.4(12) . . . . ?
N15 Co4 N17 C110 -94.0(12) . . . . ?
N16 Co4 N17 C110 -17.5(13) . . . . ?
N7 Co4 N17 C110 145(3) . . . . ?
N7' Co4 N17 C110 -89(19) . . . . ?
N8 Co4 N18 C122 -74.6(13) . . . . ?
N15 Co4 N18 C122 97.8(13) . . . . ?
N16 Co4 N18 C122 102(5) . . . . ?
N17 Co4 N18 C122 -176.1(13) . . . . ?
N7 Co4 N18 C122 -0.8(13) . . . . ?
N7' Co4 N18 C122 6.0(14) . . . . ?
N8 Co4 N18 C118 109.6(10) . . . . ?
N15 Co4 N18 C118 -78.0(10) . . . . ?
N16 Co4 N18 C118 -74(5) . . . . ?
N17 Co4 N18 C118 8.1(10) . . . . ?
N7 Co4 N18 C118 -176.6(11) . . . . ?
N7' Co4 N18 C118 -169.9(11) . . . . ?
N20 Co2 N19 C123 -177.3(13) . . . . ?
N3 Co2 N19 C123 94.8(13) . . . . ?
N4 Co2 N19 C123 112(4) . . . . ?
N24 Co2 N19 C123 -77.5(13) . . . . ?
N23 Co2 N19 C123 -0.1(13) . . . . ?
N20 Co2 N19 C228 7.4(10) . . . . ?
N3 Co2 N19 C228 -80.5(11) . . . . ?
N4 Co2 N19 C228 -63(4) . . . . ?
N24 Co2 N19 C228 107.2(11) . . . . ?
N23 Co2 N19 C228 -175.4(11) . . . . ?
N3 Co2 N20 C127 88.6(11) . . . . ?
N4 Co2 N20 C127 165.3(11) . . . . ?
N19 Co2 N20 C127 -6.4(11) . . . . ?
N24 Co2 N20 C127 -92.4(11) . . . . ?
N23 Co2 N20 C127 -25(4) . . . . ?
N3 Co2 N20 C128 -87.0(11) . . . . ?
N4 Co2 N20 C128 -10.3(12) . . . . ?
N19 Co2 N20 C128 178.0(12) . . . . ?
N24 Co2 N20 C128 92.1(11) . . . . ?
N23 Co2 N20 C128 159(3) . . . . ?
N13 Co3 N21 C142 -94.1(13) . . . . ?
N11 Co3 N21 C142 86.2(13) . . . . ?
N22 Co3 N21 C142 -9.1(12) . . . . ?
N14 Co3 N21 C142 -9(4) . . . . ?
N12 Co3 N21 C142 162.6(13) . . . . ?
N13 Co3 N21 C135 85.8(12) . . . . ?
N11 Co3 N21 C135 -93.8(12) . . . . ?
N22 Co3 N21 C135 170.8(13) . . . . ?
N14 Co3 N21 C135 171(3) . . . . ?
N12 Co3 N21 C135 -17.4(13) . . . . ?
N13 Co3 N22 C148 -70.0(13) . . . . ?
N21 Co3 N22 C148 -172.8(14) . . . . ?
N11 Co3 N22 C148 101.1(13) . . . . ?
N14 Co3 N22 C148 7.2(13) . . . . ?
N12 Co3 N22 C148 119(3) . . . . ?
N13 Co3 N22 C143 113.0(11) . . . . ?
N21 Co3 N22 C143 10.2(10) . . . . ?
N11 Co3 N22 C143 -76.0(11) . . . . ?
N14 Co3 N22 C143 -169.9(10) . . . . ?
N12 Co3 N22 C143 -58(4) . . . . ?
N20 Co2 N23 C153 -65(4) . . . . ?
N3 Co2 N23 C153 -177.9(10) . . . . ?
N4 Co2 N23 C153 105.1(10) . . . . ?
N19 Co2 N23 C153 -82.9(10) . . . . ?
N24 Co2 N23 C153 4.1(10) . . . . ?
N20 Co2 N23 C149 116(3) . . . . ?
N3 Co2 N23 C149 2.6(12) . . . . ?
N4 Co2 N23 C149 -74.3(12) . . . . ?
N19 Co2 N23 C149 97.7(11) . . . . ?
N24 Co2 N23 C149 -175.3(12) . . . . ?
N20 Co2 N24 C154 169.4(11) . . . . ?
N3 Co2 N24 C154 -17(4) . . . . ?
N4 Co2 N24 C154 -88.6(11) . . . . ?
N19 Co2 N24 C154 92.9(11) . . . . ?
N23 Co2 N24 C154 -2.5(10) . . . . ?
N20 Co2 N24 C155 -9.5(12) . . . . ?
N3 Co2 N24 C155 164(3) . . . . ?
N4 Co2 N24 C155 92.5(11) . . . . ?
N19 Co2 N24 C155 -86.0(11) . . . . ?
N23 Co2 N24 C155 178.6(12) . . . . ?
C8 N1 C1 C6' -132.5(15) . . . . ?
Co1 N1 C1 C6' 40.1(18) . . . . ?
C8 N1 C1 C2 131.7(14) . . . . ?
Co1 N1 C1 C2 -55.6(16) . . . . ?
C8 N1 C1 C6 -43.3(19) . . . . ?
Co1 N1 C1 C6 129.3(11) . . . . ?
C8 N1 C1 C2' 48.7(18) . . . . ?
Co1 N1 C1 C2' -138.7(11) . . . . ?
C6' C1 C2 C3 59.8 . . . . ?
C6 C1 C2 C3 -0.1 . . . . ?
N1 C1 C2 C3 -175.2(14) . . . . ?
C2' C1 C2 C3 -64.1 . . . . ?
C1 C2 C3 C4 -0.1 . . . . ?
C2 C3 C4 C5' -60.8 . . . . ?
C2 C3 C4 C5 0.3 . . . . ?
C2 C3 C4 C3' 68.3 . . . . ?
C2 C3 C4 C7 -178.5 . . . . ?
C5' C4 C5 C6 63.3 . . . . ?
C3 C4 C5 C6 -0.3 . . . . ?
C3' C4 C5 C6 -64.2 . . . . ?
C7 C4 C5 C6 178.5 . . . . ?
C4 C5 C6 C1 0.1 . . . . ?
C6' C1 C6 C5 -62.6 . . . . ?
C2 C1 C6 C5 0.1 . . . . ?
N1 C1 C6 C5 175.1(14) . . . . ?
C2' C1 C6 C5 60.7 . . . . ?
C6' C1 C2' C3' 0.1 . . . . ?
C2 C1 C2' C3' 64.7 . . . . ?
C6 C1 C2' C3' -62.2 . . . . ?
N1 C1 C2' C3' 179.0(14) . . . . ?
C1 C2' C3' C4 1.0 . . . . ?
C5' C4 C3' C2' -2.3 . . . . ?
C5 C4 C3' C2' 59.7 . . . . ?
C3 C4 C3' C2' -64.2 . . . . ?
C7 C4 C3' C2' 179.6 . . . . ?
C5 C4 C5' C6' -63.7 . . . . ?
C3 C4 C5' C6' 62.1 . . . . ?
C3' C4 C5' C6' 2.3 . . . . ?
C7 C4 C5' C6' -179.6 . . . . ?
C2 C1 C6' C5' -61.6 . . . . ?
C6 C1 C6' C5' 65.8 . . . . ?
N1 C1 C6' C5' -178.9(15) . . . . ?
C2' C1 C6' C5' -0.1 . . . . ?
C4 C5' C6' C1 -1.1 . . . . ?
C1 N1 C8 C9 179.5(14) . . . . ?
Co1 N1 C8 C9 6.0(18) . . . . ?
C13 N2 C9 C10 -4(2) . . . . ?
Co1 N2 C9 C10 174.5(12) . . . . ?
C13 N2 C9 C8 170.0(13) . . . . ?
Co1 N2 C9 C8 -11.5(16) . . . . ?
N1 C8 C9 N2 4(2) . . . . ?
N1 C8 C9 C10 177.4(15) . . . . ?
N2 C9 C10 C11 4(3) . . . . ?
C8 C9 C10 C11 -169.3(16) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C10 C11 C12 C15 174.1(15) . . . . ?
C9 N2 C13 C12 1(2) . . . . ?
Co1 N2 C13 C12 -177.3(10) . . . . ?
C11 C12 C13 N2 2(2) . . . . ?
C15 C12 C13 N2 -173.8(13) . . . . ?
C18 N3 C14 C15 -3(2) . . . . ?
Co2 N3 C14 C15 -178.6(10) . . . . ?
N3 C14 C15 C16 5(2) . . . . ?
N3 C14 C15 C12 -174.2(14) . . . . ?
C13 C12 C15 C14 -131.5(16) . . . . ?
C11 C12 C15 C14 52(2) . . . . ?
C13 C12 C15 C16 49(2) . . . . ?
C11 C12 C15 C16 -127.2(16) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C12 C15 C16 C17 174.9(16) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C14 N3 C18 C17 -1(2) . . . . ?
Co2 N3 C18 C17 175.6(14) . . . . ?
C14 N3 C18 C19 176.0(13) . . . . ?
Co2 N3 C18 C19 -7.3(17) . . . . ?
C16 C17 C18 N3 2(3) . . . . ?
C16 C17 C18 C19 -175.4(17) . . . . ?
C20 N4 C19 C18 179.7(12) . . . . ?
Co2 N4 C19 C18 -0.3(19) . . . . ?
N3 C18 C19 N4 5(2) . . . . ?
C17 C18 C19 N4 -177.6(16) . . . . ?
C19 N4 C20 C21 -111.3(13) . . . . ?
Co2 N4 C20 C21 68.6(11) . . . . ?
C19 N4 C20 C25 64.7(15) . . . . ?
Co2 N4 C20 C25 -115.4(8) . . . . ?
C25 C20 C21 C22 -0.1 . . . . ?
N4 C20 C21 C22 176.0(8) . . . . ?
C20 C21 C22 C23 -0.1 . . . . ?
C21 C22 C23 C24 0.3 . . . . ?
C21 C22 C23 C26 -178.5 . . . . ?
C22 C23 C24 C25 -0.3 . . . . ?
C26 C23 C24 C25 178.5 . . . . ?
C23 C24 C25 C20 0.1 . . . . ?
C21 C20 C25 C24 0.1 . . . . ?
N4 C20 C25 C24 -175.9(8) . . . . ?
C34' N5 C27 C32' 114.1(15) . . . . ?
C34 N5 C27 C32' 162.7(11) . . . . ?
Co1 N5 C27 C32' -43.9(14) . . . . ?
C34' N5 C27 C28 -148.9(15) . . . . ?
C34 N5 C27 C28 -100.2(14) . . . . ?
Co1 N5 C27 C28 53.1(14) . . . . ?
C34' N5 C27 C32 38.7(18) . . . . ?
C34 N5 C27 C32 87.4(14) . . . . ?
Co1 N5 C27 C32 -119.2(8) . . . . ?
C34' N5 C27 C28' -91.8(16) . . . . ?
C34 N5 C27 C28' -43.1(15) . . . . ?
Co1 N5 C27 C28' 110.2(10) . . . . ?
C32' C27 C28 C29 -48.0 . . . . ?
C32 C27 C28 C29 -0.1 . . . . ?
N5 C27 C28 C29 -172.5(10) . . . . ?
C28' C27 C28 C29 96.1 . . . . ?
C27 C28 C29 C30 -0.1 . . . . ?
C28 C29 C30 C31 0.3 . . . . ?
C28 C29 C30 C33 -178.5 . . . . ?
C29 C30 C31 C32 -0.3 . . . . ?
C33 C30 C31 C32 178.5 . . . . ?
C30 C31 C32 C27 0.1 . . . . ?
C32' C27 C32 C31 55.1 . . . . ?
C28 C27 C32 C31 0.1 . . . . ?
N5 C27 C32 C31 172.6(9) . . . . ?
C28' C27 C32 C31 -58.1 . . . . ?
C32' C27 C28' C29' -16.7 . . . . ?
C28 C27 C28' C29' -58.1 . . . . ?
C32 C27 C28' C29' 52.9 . . . . ?
N5 C27 C28' C29' -172.7(7) . . . . ?
C27 C28' C29' C30' 7.0 . . . . ?
C28' C29' C30' C31' 0.3 . . . . ?
C28' C29' C30' C33' -178.5 . . . . ?
C29' C30' C31' C32' -0.3 . . . . ?
C33' C30' C31' C32' 178.5 . . . . ?
C28 C27 C32' C31' 50.7 . . . . ?
C32 C27 C32' C31' -82.5 . . . . ?
N5 C27 C32' C31' 169.9(8) . . . . ?
C28' C27 C32' C31' 18.2 . . . . ?
C30' C31' C32' C27 -10.1 . . . . ?
C34' N5 C34 C35 -66(3) . . . . ?
C27 N5 C34 C35 -165.4(10) . . . . ?
Co1 N5 C34 C35 37.0(13) . . . . ?
N5 Co1 N6 C35 18.5(9) . . . . ?
N2 Co1 N6 C35 -163.5(9) . . . . ?
N9 Co1 N6 C35 -54(5) . . . . ?
N10 Co1 N6 C35 -67.1(9) . . . . ?
N1 Co1 N6 C35 120.2(10) . . . . ?
N6' Co1 N6 C35 22(8) . . . . ?
N5 Co1 N6 C39 -172.2(10) . . . . ?
N2 Co1 N6 C39 5.8(9) . . . . ?
N9 Co1 N6 C39 115(5) . . . . ?
N10 Co1 N6 C39 102.1(9) . . . . ?
N1 Co1 N6 C39 -70.5(9) . . . . ?
N6' Co1 N6 C39 -169(9) . . . . ?
C39 N6 C35 C36 0.0 . . . . ?
Co1 N6 C35 C36 170.6(11) . . . . ?
C39 N6 C35 C34 -175.6(5) . . . . ?
Co1 N6 C35 C34 -5.0(11) . . . . ?
N5 C34 C35 N6 -22.0(14) . . . . ?
N5 C34 C35 C36 162.4(14) . . . . ?
N6 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 175.6(5) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C41 167.7(13) . . . . ?
C37 C38 C39 N6 0.0 . . . . ?
C41 C38 C39 N6 -167.6(13) . . . . ?
C35 N6 C39 C38 0.0 . . . . ?
Co1 N6 C39 C38 -168.2(14) . . . . ?
N8 Co4 N7 C40 -174.9(6) . . . . ?
N18 Co4 N7 C40 97.6(5) . . . . ?
N15 Co4 N7 C40 1.2(6) . . . . ?
N16 Co4 N7 C40 -75.8(6) . . . . ?
N17 Co4 N7 C40 122(3) . . . . ?
N7' Co4 N7 C40 -51(4) . . . . ?
N8 Co4 N7 C44 -16.4(8) . . . . ?
N18 Co4 N7 C44 -103.9(9) . . . . ?
N15 Co4 N7 C44 159.8(9) . . . . ?
N16 Co4 N7 C44 82.7(9) . . . . ?
N17 Co4 N7 C44 -80(3) . . . . ?
N7' Co4 N7 C44 108(4) . . . . ?
C44 N7 C40 C41 0.0 . . . . ?
Co4 N7 C40 C41 157.7(10) . . . . ?
N7 C40 C41 C42 0.0 . . . . ?
N7 C40 C41 C38 177.5(10) . . . . ?
C37 C38 C41 C42 -105.9(12) . . . . ?
C39 C38 C41 C42 61.9(14) . . . . ?
C37 C38 C41 C40 76.7(13) . . . . ?
C39 C38 C41 C40 -115.6(11) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C38 C41 C42 C43 -177.4(11) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 N7 0.0 . . . . ?
C42 C43 C44 C45 180.0 . . . . ?
C40 N7 C44 C43 0.0 . . . . ?
Co4 N7 C44 C43 -158.5(9) . . . . ?
C40 N7 C44 C45 180.0 . . . . ?
Co4 N7 C44 C45 21.5(9) . . . . ?
C34 N5 C34' C35' 84(3) . . . . ?
C27 N5 C34' C35' -172.2(11) . . . . ?
Co1 N5 C34' C35' -11(2) . . . . ?
N6 Co1 N6' C35' 165(9) . . . . ?
N5 Co1 N6' C35' -18.1(11) . . . . ?
N2 Co1 N6' C35' 159.9(11) . . . . ?
N9 Co1 N6' C35' -55(4) . . . . ?
N10 Co1 N6' C35' -103.0(12) . . . . ?
N1 Co1 N6' C35' 84.1(12) . . . . ?
N6 Co1 N6' C39' 3(8) . . . . ?
N5 Co1 N6' C39' 179.2(10) . . . . ?
N2 Co1 N6' C39' -2.8(9) . . . . ?
N9 Co1 N6' C39' 142(3) . . . . ?
N10 Co1 N6' C39' 94.4(9) . . . . ?
N1 Co1 N6' C39' -78.5(9) . . . . ?
C39' N6' C35' C36' 0.0 . . . . ?
Co1 N6' C35' C36' -162.7(13) . . . . ?
C39' N6' C35' C34' 179.6(5) . . . . ?
Co1 N6' C35' C34' 17.0(14) . . . . ?
N5 C34' C35' N6' -4(2) . . . . ?
N5 C34' C35' C36' 175(2) . . . . ?
N6' C35' C36' C37' 0.0 . . . . ?
C34' C35' C36' C37' -179.5(8) . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C36' C37' C38' C41' -178.9(16) . . . . ?
C37' C38' C39' N6' 0.0 . . . . ?
C41' C38' C39' N6' 179.0(15) . . . . ?
C35' N6' C39' C38' 0.0 . . . . ?
Co1 N6' C39' C38' 162.3(14) . . . . ?
N8 Co4 N7' C40' 172.8(8) . . . . ?
N18 Co4 N7' C40' 86.7(8) . . . . ?
N15 Co4 N7' C40' -9.5(7) . . . . ?
N16 Co4 N7' C40' -86.4(8) . . . . ?
N17 Co4 N7' C40' -14(19) . . . . ?
N7 Co4 N7' C40' 119(4) . . . . ?
N8 Co4 N7' C44' 7.9(8) . . . . ?
N18 Co4 N7' C44' -78.2(9) . . . . ?
N15 Co4 N7' C44' -174.4(9) . . . . ?
N16 Co4 N7' C44' 108.7(9) . . . . ?
N17 Co4 N7' C44' -179(100) . . . . ?
N7 Co4 N7' C44' -46(4) . . . . ?
C44' N7' C40' C41' 0.0 . . . . ?
Co4 N7' C40' C41' -163.0(14) . . . . ?
N7' C40' C41' C42' 0.0 . . . . ?
N7' C40' C41' C38' -160.6(12) . . . . ?
C37' C38' C41' C42' -92.1(15) . . . . ?
C39' C38' C41' C42' 89.0(13) . . . . ?
C37' C38' C41' C40' 69.3(18) . . . . ?
C39' C38' C41' C40' -109.6(13) . . . . ?
C40' C41' C42' C43' 0.0 . . . . ?
C38' C41' C42' C43' 161.7(11) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C42' C43' C44' N7' 0.0 . . . . ?
C42' C43' C44' C45 180.0 . . . . ?
C40' N7' C44' C43' 0.0 . . . . ?
Co4 N7' C44' C43' 167.5(10) . . . . ?
C40' N7' C44' C45 180.0 . . . . ?
Co4 N7' C44' C45 -12.5(10) . . . . ?
C46 N8 C45 C44 -173.0(9) . . . . ?
Co4 N8 C45 C44 3.0(15) . . . . ?
C46 N8 C45 C44' -178.1(8) . . . . ?
Co4 N8 C45 C44' -2.1(13) . . . . ?
C43 C44 C45 N8 163.7(13) . . . . ?
N7 C44 C45 N8 -16.3(13) . . . . ?
C43 C44 C45 C44' -168(4) . . . . ?
N7 C44 C45 C44' 12(4) . . . . ?
C43' C44' C45 N8 -169.1(12) . . . . ?
N7' C44' C45 N8 10.9(12) . . . . ?
C43' C44' C45 C44 37(4) . . . . ?
N7' C44' C45 C44 -143(4) . . . . ?
C45 N8 C46 C47 48.5(14) . . . . ?
Co4 N8 C46 C47 -126.9(8) . . . . ?
C45 N8 C46 C51 -127.3(11) . . . . ?
Co4 N8 C46 C51 57.3(11) . . . . ?
C51 C46 C47 C48 -0.1 . . . . ?
N8 C46 C47 C48 -175.8(7) . . . . ?
C46 C47 C48 C49 -0.1 . . . . ?
C47 C48 C49 C50 0.3 . . . . ?
C47 C48 C49 C52 -178.5 . . . . ?
C48 C49 C50 C51 -0.3 . . . . ?
C52 C49 C50 C51 178.5 . . . . ?
C49 C50 C51 C46 0.1 . . . . ?
C47 C46 C51 C50 0.1 . . . . ?
N8 C46 C51 C50 176.0(7) . . . . ?
C60 N9 C53 C58 -129.9(11) . . . . ?
Co1 N9 C53 C58 51.8(12) . . . . ?
C60 N9 C53 C54 46.5(14) . . . . ?
Co1 N9 C53 C54 -131.8(7) . . . . ?
C58 C53 C54 C55 -0.1 . . . . ?
N9 C53 C54 C55 -176.5(8) . . . . ?
C53 C54 C55 C56 -0.1 . . . . ?
C54 C55 C56 C57 0.3 . . . . ?
C54 C55 C56 C59 -178.5 . . . . ?
C55 C56 C57 C58 -0.3 . . . . ?
C59 C56 C57 C58 178.5 . . . . ?
C56 C57 C58 C53 0.1 . . . . ?
C54 C53 C58 C57 0.1 . . . . ?
N9 C53 C58 C57 176.6(8) . . . . ?
C53 N9 C60 C61 -179.5(12) . . . . ?
Co1 N9 C60 C61 -1.0(19) . . . . ?
C146 N10 C61 C62 1(3) . . . . ?
Co1 N10 C61 C62 -174.9(17) . . . . ?
C146 N10 C61 C60 174.6(13) . . . . ?
Co1 N10 C61 C60 -1.5(18) . . . . ?
N9 C60 C61 C62 175.2(18) . . . . ?
N9 C60 C61 N10 2(2) . . . . ?
N10 C61 C62 C63 -5(3) . . . . ?
C60 C61 C62 C63 -178.2(19) . . . . ?
C61 C62 C63 C64 8(4) . . . . ?
C62 C63 C64 C146 -7(3) . . . . ?
C62 C63 C64 C67 173(2) . . . . ?
C70 N11 C66 C67 3(2) . . . . ?
Co3 N11 C66 C67 -176.9(12) . . . . ?
N11 C66 C67 C68 0(3) . . . . ?
N11 C66 C67 C64 -172.9(16) . . . . ?
C63 C64 C67 C66 57(3) . . . . ?
C146 C64 C67 C66 -123.3(19) . . . . ?
C63 C64 C67 C68 -116(2) . . . . ?
C146 C64 C67 C68 64(3) . . . . ?
C66 C67 C68 C69 1(3) . . . . ?
C64 C67 C68 C69 174(2) . . . . ?
C67 C68 C69 C70 -5(4) . . . . ?
C66 N11 C70 C69 -6(3) . . . . ?
Co3 N11 C70 C69 173.3(18) . . . . ?
C66 N11 C70 C71 172.3(16) . . . . ?
Co3 N11 C70 C71 -8(2) . . . . ?
C68 C69 C70 N11 7(3) . . . . ?
C68 C69 C70 C71 -172(2) . . . . ?
C72 N12 C71 C70 -175.7(16) . . . . ?
Co3 N12 C71 C70 5(2) . . . . ?
N11 C70 C71 N12 2(3) . . . . ?
C69 C70 C71 N12 -179(2) . . . . ?
C71 N12 C72 C77' 109.9(15) . . . . ?
Co3 N12 C72 C77' -70.9(11) . . . . ?
C71 N12 C72 C77 52.8(16) . . . . ?
Co3 N12 C72 C77 -128.0(8) . . . . ?
C71 N12 C72 C73 -132.0(14) . . . . ?
Co3 N12 C72 C73 47.2(12) . . . . ?
C71 N12 C72 C73' -82.4(16) . . . . ?
Co3 N12 C72 C73' 96.7(9) . . . . ?
C77' C72 C73 C74 -47.6 . . . . ?
C77 C72 C73 C74 -0.1 . . . . ?
N12 C72 C73 C74 -175.3(8) . . . . ?
C73' C72 C73 C74 76.2 . . . . ?
C72 C73 C74 C75 -0.1 . . . . ?
C73 C74 C75 C76 0.3 . . . . ?
C73 C74 C75 C76' 52.3 . . . . ?
C73 C74 C75 C74' -83.8 . . . . ?
C73 C74 C75 C78 -178.5 . . . . ?
C74 C75 C76 C77 -0.3 . . . . ?
C76' C75 C76 C77 -71.5 . . . . ?
C74' C75 C76 C77 36.9 . . . . ?
C78 C75 C76 C77 178.5 . . . . ?
C77' C72 C77 C76 72.8 . . . . ?
C73 C72 C77 C76 0.1 . . . . ?
N12 C72 C77 C76 175.5(8) . . . . ?
C73' C72 C77 C76 -40.8 . . . . ?
C75 C76 C77 C72 0.1 . . . . ?
C87 N13 C80 C85 50.3(14) . . . . ?
Co3 N13 C80 C85 -127.4(8) . . . . ?
C87 N13 C80 C81 -128.7(11) . . . . ?
Co3 N13 C80 C81 53.6(11) . . . . ?
C85 C80 C81 C82 -0.1 . . . . ?
N13 C80 C81 C82 178.9(8) . . . . ?
C80 C81 C82 C83 -0.1 . . . . ?
C81 C82 C83 C84 0.3 . . . . ?
C81 C82 C83 C86 -178.5 . . . . ?
C82 C83 C84 C85 -0.3 . . . . ?
C86 C83 C84 C85 178.5 . . . . ?
C83 C84 C85 C80 0.1 . . . . ?
C81 C80 C85 C84 0.1 . . . . ?
N13 C80 C85 C84 -178.9(8) . . . . ?
C77' C72 C73' C74' -2.6 . . . . ?
C77 C72 C73' C74' 49.3 . . . . ?
C73 C72 C73' C74' -70.2 . . . . ?
N12 C72 C73' C74' -170.3(9) . . . . ?
C72 C73' C74' C75 -15.6 . . . . ?
C74 C75 C74' C73' 83.5 . . . . ?
C76 C75 C74' C73' -27.9 . . . . ?
C76' C75 C74' C73' 33.2 . . . . ?
C78 C75 C74' C73' -171.0 . . . . ?
C74 C75 C76' C77' -59.4 . . . . ?
C76 C75 C76' C77' 64.0 . . . . ?
C74' C75 C76' C77' -33.2 . . . . ?
C78 C75 C76' C77' 172.2 . . . . ?
C77 C72 C77' C76' -82.9 . . . . ?
C73 C72 C77' C76' 40.3 . . . . ?
N12 C72 C77' C76' 171.4(9) . . . . ?
C73' C72 C77' C76' 2.7 . . . . ?
C75 C76' C77' C72 15.5 . . . . ?
C80 N13 C87 C88 -178.1(11) . . . . ?
Co3 N13 C87 C88 -0.1(18) . . . . ?
N13 Co3 N14 C88 -0.1(6) . . . . ?
N21 Co3 N14 C88 -87(3) . . . . ?
N11 Co3 N14 C88 178.2(6) . . . . ?
N22 Co3 N14 C88 -86.9(6) . . . . ?
N12 Co3 N14 C88 101.3(6) . . . . ?
N13 Co3 N14 C92 -178.1(7) . . . . ?
N21 Co3 N14 C92 95(3) . . . . ?
N11 Co3 N14 C92 0.2(7) . . . . ?
N22 Co3 N14 C92 95.1(7) . . . . ?
N12 Co3 N14 C92 -76.8(7) . . . . ?
C92 N14 C88 C89 0.0 . . . . ?
Co3 N14 C88 C89 -178.2(6) . . . . ?
C92 N14 C88 C87 178.3(11) . . . . ?
Co3 N14 C88 C87 0.1(10) . . . . ?
N13 C87 C88 N14 0.0(18) . . . . ?
N13 C87 C88 C89 178.2(11) . . . . ?
N14 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 C90 -178.1(12) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 C94 178.6(12) . . . . ?
C90 C91 C92 N14 0.0 . . . . ?
C94 C91 C92 N14 -178.6(13) . . . . ?
C88 N14 C92 C91 0.0 . . . . ?
Co3 N14 C92 C91 177.9(7) . . . . ?
C97 N15 C93 C94 -1(2) . . . . ?
Co4 N15 C93 C94 -175.2(12) . . . . ?
N15 C93 C94 C95 7(3) . . . . ?
N15 C93 C94 C91 -172.0(14) . . . . ?
C90 C91 C94 C93 55.1(19) . . . . ?
C92 C91 C94 C93 -126.2(14) . . . . ?
C90 C91 C94 C95 -124.2(16) . . . . ?
C92 C91 C94 C95 54(2) . . . . ?
C93 C94 C95 C96 -7(3) . . . . ?
C91 C94 C95 C96 172.6(18) . . . . ?
C94 C95 C96 C97 1(3) . . . . ?
C93 N15 C97 C96 -5(2) . . . . ?
Co4 N15 C97 C96 169.7(15) . . . . ?
C93 N15 C97 C98 175.1(15) . . . . ?
Co4 N15 C97 C98 -9.9(19) . . . . ?
C95 C96 C97 N15 6(3) . . . . ?
C95 C96 C97 C98 -175(2) . . . . ?
C99 N16 C98 C97 175.4(14) . . . . ?
C199 N16 C98 C97 -171(2) . . . . ?
Co4 N16 C98 C97 12(2) . . . . ?
N15 C97 C98 N16 -1(3) . . . . ?
C96 C97 C98 N16 179.3(19) . . . . ?
C98 N16 C99 C100 -32(2) . . . . ?
C199 N16 C99 C100 -74(4) . . . . ?
Co4 N16 C99 C100 131.1(7) . . . . ?
C98 N16 C99 C104 135.0(16) . . . . ?
C199 N16 C99 C104 93(4) . . . . ?
Co4 N16 C99 C104 -61.8(11) . . . . ?
C104 C99 C100 C101 -0.1 . . . . ?
N16 C99 C100 C101 166.6(11) . . . . ?
C99 C100 C101 C102 -0.1 . . . . ?
C100 C101 C102 C103 0.3 . . . . ?
C100 C101 C102 C105 -178.5 . . . . ?
C101 C102 C103 C104 -0.3 . . . . ?
C105 C102 C103 C104 178.5 . . . . ?
C102 C103 C104 C99 0.1 . . . . ?
C100 C99 C104 C103 0.1 . . . . ?
N16 C99 C104 C103 -167.5(11) . . . . ?
C117 N17 C110 C111 -133.6(13) . . . . ?
Co4 N17 C110 C111 51.3(13) . . . . ?
C117 N17 C110 C115 48.2(17) . . . . ?
Co4 N17 C110 C115 -126.9(9) . . . . ?
N17 C110 C111 C112 -178.4(9) . . . . ?
C115 C110 C111 C112 -0.1 . . . . ?
C110 C111 C112 C113 -0.1 . . . . ?
C111 C112 C113 C114 0.3 . . . . ?
C111 C112 C113 C116 -178.5 . . . . ?
C112 C113 C114 C115 -0.3 . . . . ?
C116 C113 C114 C115 178.5 . . . . ?
C113 C114 C115 C110 0.1 . . . . ?
N17 C110 C115 C114 178.3(9) . . . . ?
C111 C110 C115 C114 0.1 . . . . ?
C98 N16 C199 C200 -128(2) . . . . ?
C99 N16 C199 C200 17(3) . . . . ?
Co4 N16 C199 C200 48(3) . . . . ?
C98 N16 C199 C204 65(3) . . . . ?
C99 N16 C199 C204 -150(5) . . . . ?
Co4 N16 C199 C204 -118(2) . . . . ?
C204 C199 C200 C201 -0.1 . . . . ?
N16 C199 C200 C201 -167(2) . . . . ?
C199 C200 C201 C202 -0.1 . . . . ?
C200 C201 C202 C203 0.3 . . . . ?
C200 C201 C202 C205 -178.5 . . . . ?
C201 C202 C203 C204 -0.3 . . . . ?
C205 C202 C203 C204 178.5 . . . . ?
C202 C203 C204 C199 0.1 . . . . ?
C200 C199 C204 C203 0.1 . . . . ?
N16 C199 C204 C203 167(2) . . . . ?
C110 N17 C117 C118 -172.9(13) . . . . ?
Co4 N17 C117 C118 3(2) . . . . ?
C122 N18 C118 C119 -3(2) . . . . ?
Co4 N18 C118 C119 173.4(16) . . . . ?
C122 N18 C118 C117 174.4(13) . . . . ?
Co4 N18 C118 C117 -9.1(16) . . . . ?
N17 C117 C118 C119 -178.1(19) . . . . ?
N17 C117 C118 N18 4(2) . . . . ?
N18 C118 C119 C120 3(3) . . . . ?
C117 C118 C119 C120 -174.8(17) . . . . ?
C118 C119 C120 C121 3(3) . . . . ?
C119 C120 C121 C122 -7(3) . . . . ?
C119 C120 C121 C124 171.1(17) . . . . ?
C118 N18 C122 C121 -2(2) . . . . ?
Co4 N18 C122 C121 -177.5(12) . . . . ?
C120 C121 C122 N18 7(2) . . . . ?
C124 C121 C122 N18 -171.3(14) . . . . ?
C228 N19 C123 C124 -3(2) . . . . ?
Co2 N19 C123 C124 -177.6(11) . . . . ?
N19 C123 C124 C125 6(2) . . . . ?
N19 C123 C124 C121 -173.0(15) . . . . ?
C122 C121 C124 C123 -128.7(17) . . . . ?
C120 C121 C124 C123 53(2) . . . . ?
C122 C121 C124 C125 52(2) . . . . ?
C120 C121 C124 C125 -126.3(19) . . . . ?
C123 C124 C125 C126 -6(2) . . . . ?
C121 C124 C125 C126 173.2(17) . . . . ?
C124 C125 C126 C228 3(3) . . . . ?
C128 N20 C127 C228 -179.3(14) . . . . ?
Co2 N20 C127 C228 5(2) . . . . ?
C125 C126 C228 N19 1(3) . . . . ?
C125 C126 C228 C127 -176.8(18) . . . . ?
C123 N19 C228 C126 -2(2) . . . . ?
Co2 N19 C228 C126 174.3(14) . . . . ?
C123 N19 C228 C127 176.8(14) . . . . ?
Co2 N19 C228 C127 -7.4(18) . . . . ?
N20 C127 C228 C126 -179.8(16) . . . . ?
N20 C127 C228 N19 2(2) . . . . ?
C127 N20 C128 C129 68.8(14) . . . . ?
Co2 N20 C128 C129 -115.8(8) . . . . ?
C127 N20 C128 C133 -115.7(13) . . . . ?
Co2 N20 C128 C133 59.6(14) . . . . ?
C133 C128 C129 C130 -0.1 . . . . ?
N20 C128 C129 C130 175.6(9) . . . . ?
C128 C129 C130 C131 -0.1 . . . . ?
C129 C130 C131 C132 0.3 . . . . ?
C129 C130 C131 C134 -178.5 . . . . ?
C130 C131 C132 C133 -0.3 . . . . ?
C134 C131 C132 C133 178.5 . . . . ?
C131 C132 C133 C128 0.1 . . . . ?
C129 C128 C133 C132 0.1 . . . . ?
N20 C128 C133 C132 -175.2(10) . . . . ?
C142 N21 C135 C240 -108.0(13) . . . . ?
Co3 N21 C135 C240 72.0(11) . . . . ?
C142 N21 C135 C140 -47.6(16) . . . . ?
Co3 N21 C135 C140 132.4(9) . . . . ?
C142 N21 C135 C136 136.2(12) . . . . ?
Co3 N21 C135 C136 -43.8(13) . . . . ?
C142 N21 C135 C236 55.3(17) . . . . ?
Co3 N21 C135 C236 -124.6(8) . . . . ?
C240 C135 C136 C137 56.6 . . . . ?
C140 C135 C136 C137 -0.1 . . . . ?
N21 C135 C136 C137 176.0(9) . . . . ?
C236 C135 C136 C137 -62.6 . . . . ?
C135 C136 C137 C138 -0.1 . . . . ?
C136 C137 C138 C139 0.3 . . . . ?
C136 C137 C138 C141 -178.5 . . . . ?
C137 C138 C139 C140 -0.3 . . . . ?
C141 C138 C139 C140 178.5 . . . . ?
C240 C135 C140 C139 -82.1 . . . . ?
C136 C135 C140 C139 0.1 . . . . ?
N21 C135 C140 C139 -176.2(8) . . . . ?
C236 C135 C140 C139 52.9 . . . . ?
C138 C139 C140 C135 0.1 . . . . ?
C240 C135 C236 C237 -13.5 . . . . ?
C140 C135 C236 C237 -56.5 . . . . ?
C136 C135 C236 C237 72.3 . . . . ?
N21 C135 C236 C237 -175.1(9) . . . . ?
C135 C236 C237 C238 6.0 . . . . ?
C236 C237 C238 C239 0.3 . . . . ?
C236 C237 C238 C241 -178.5 . . . . ?
C237 C238 C239 C240 -0.3 . . . . ?
C241 C238 C239 C240 178.5 . . . . ?
C140 C135 C240 C239 68.6 . . . . ?
C136 C135 C240 C239 -50.2 . . . . ?
N21 C135 C240 C239 179.4(7) . . . . ?
C236 C135 C240 C239 14.2 . . . . ?
C238 C239 C240 C135 -7.4 . . . . ?
C135 N21 C142 C143 -173.4(14) . . . . ?
Co3 N21 C142 C143 7(2) . . . . ?
C148 N22 C143 C144 -3(2) . . . . ?
Co3 N22 C143 C144 174.2(15) . . . . ?
C148 N22 C143 C142 172.5(14) . . . . ?
Co3 N22 C143 C142 -10.2(18) . . . . ?
N21 C142 C143 C144 178.2(18) . . . . ?
N21 C142 C143 N22 3(2) . . . . ?
N22 C143 C144 C145 3(3) . . . . ?
C142 C143 C144 C145 -172.6(17) . . . . ?
C143 C144 C145 C147 0(3) . . . . ?
C61 N10 C146 C64 0(2) . . . . ?
Co1 N10 C146 C64 176.1(12) . . . . ?
C63 C64 C146 N10 2(3) . . . . ?
C67 C64 C146 N10 -177.6(16) . . . . ?
C144 C145 C147 C148 -3(3) . . . . ?
C144 C145 C147 C150 171.7(16) . . . . ?
C143 N22 C148 C147 0(2) . . . . ?
Co3 N22 C148 C147 -176.5(10) . . . . ?
C145 C147 C148 N22 3(2) . . . . ?
C150 C147 C148 N22 -172.0(14) . . . . ?
C153 N23 C149 C150 3(2) . . . . ?
Co2 N23 C149 C150 -177.1(10) . . . . ?
N23 C149 C150 C151 -1(2) . . . . ?
N23 C149 C150 C147 -174.2(13) . . . . ?
C145 C147 C150 C151 -121.4(19) . . . . ?
C148 C147 C150 C151 53(2) . . . . ?
C145 C147 C150 C149 51(2) . . . . ?
C148 C147 C150 C149 -134.3(15) . . . . ?
C149 C150 C151 C152 -1(3) . . . . ?
C147 C150 C151 C152 171.9(16) . . . . ?
C150 C151 C152 C153 0(3) . . . . ?
C151 C152 C153 N23 2(3) . . . . ?
C151 C152 C153 C154 -176.1(15) . . . . ?
C149 N23 C153 C152 -4(2) . . . . ?
Co2 N23 C153 C152 176.2(15) . . . . ?
C149 N23 C153 C154 174.3(12) . . . . ?
Co2 N23 C153 C154 -5.2(16) . . . . ?
C155 N24 C154 C153 179.6(12) . . . . ?
Co2 N24 C154 C153 0.5(17) . . . . ?
C152 C153 C154 N24 -178.1(16) . . . . ?
N23 C153 C154 N24 3(2) . . . . ?
C154 N24 C155 C156 69.8(15) . . . . ?
Co2 N24 C155 C156 -111.3(10) . . . . ?
C154 N24 C155 C160 -113.0(13) . . . . ?
Co2 N24 C155 C160 65.9(13) . . . . ?
C160 C155 C156 C157 -0.1 . . . . ?
N24 C155 C156 C157 177.1(11) . . . . ?
C155 C156 C157 C158 -0.1 . . . . ?
C156 C157 C158 C159 0.3 . . . . ?
C156 C157 C158 C161 -178.5 . . . . ?
C157 C158 C159 C160 -0.3 . . . . ?
C161 C158 C159 C160 178.5 . . . . ?
C158 C159 C160 C155 0.1 . . . . ?
C156 C155 C160 C159 0.1 . . . . ?
N24 C155 C160 C159 -177.1(11) . . . . ?
F25A F30A P1 F27 115(5) . . . . ?
F25A F30A P1 F28 7(3) . . . . ?
F25A F30A P1 F29A -87(2) . . . . ?
F25A F30A P1 F29 -95(4) . . . . ?
F25A F30A P1 F29' 11(4) . . . . ?
F25A F30A P1 F26 -172(3) . . . . ?
F25A F30A P1 F25 85(5) . . . . ?
F25A F30A P1 F26' 175(7) . . . . ?
F25A F30A P1 F30 -67(5) . . . . ?
F25A F30A P1 F27' 94.6(18) . . . . ?
F30A F25A P1 F27 -136(5) . . . . ?
F30A F25A P1 F28 -163(6) . . . . ?
F30A F25A P1 F29A 103(5) . . . . ?
F30A F25A P1 F29 127(5) . . . . ?
F30A F25A P1 F29' -20(7) . . . . ?
F30A F25A P1 F26 17(5) . . . . ?
F30A F25A P1 F25 -48(5) . . . . ?
F30A F25A P1 F26' -4(5) . . . . ?
F30A F25A P1 F30 43(5) . . . . ?
F30A F25A P1 F27' -92(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        44.72
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.101

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.297 0.250 2983 835 ' '
2 0.000 0.703 -0.250 2983 814 ' '
3 0.500 0.203 -0.250 2983 814 ' '
4 0.500 0.797 0.250 2983 835 ' '
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile. diethyl ether'
####################################################################### 
# 
# 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_iar810a
_database_code_depnum_ccdc_archive 'CCDC 1047198'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C390 H330 Br N60 Zn10, 19(Cl O4)'
_chemical_formula_sum            'C390 H330 Br Cl19 N60 O76 Zn10'
_chemical_formula_weight         8480.28

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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   21.4814(19)
_cell_length_b                   30.514(2)
_cell_length_c                   34.022(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.399(4)
_cell_angle_gamma                90
_cell_volume                     22115(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      4.371
_cell_measurement_theta_max      33.143

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             8712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3258
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_measurement_device_type  
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            47225
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.647
_diffrn_reflns_theta_max         16.633
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.300
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.300
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.300
_reflns_number_total             12009
_reflns_number_gt                7352
_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 2.0 r5 (Rigaku, 2010)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²+150.0000P]
 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         12009
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1249
_refine_ls_wR_factor_ref         0.3585
_refine_ls_wR_factor_gt          0.3228
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.736 0.247 0.750 1715 353 ' '
2 0.351 0.247 0.089 211 49 ' '
3 0.149 0.247 0.411 211 46 ' '
4 0.556 0.378 0.125 7 2 ' '
5 0.944 0.378 0.375 7 2 ' '
6 0.261 0.752 0.250 1714 365 ' '
7 0.851 0.753 0.589 211 55 ' '
8 0.649 0.753 0.911 211 53 ' '
9 0.056 0.622 0.625 7 2 ' '
10 0.444 0.622 0.875 7 2 ' '
_platon_squeeze_details          
;
;

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
Zn1 Zn 0.52020(12) 0.03784(7) 0.29835(7) 0.0931(9) Uani 1 1 d . . . . .
Zn2 Zn 0.63602(12) 0.07730(7) 0.06918(7) 0.0941(9) Uani 1 1 d . . . . .
Zn3 Zn 0.65583(13) 0.34309(8) 0.01815(7) 0.1086(10) Uani 1 1 d . . . . .
Zn4 Zn 0.55810(14) 0.48253(8) 0.22297(7) 0.1109(10) Uani 1 1 d . . . . .
Zn5 Zn 0.48170(12) 0.29526(7) 0.39709(7) 0.0957(9) Uani 1 1 d . . . . .
N2 N 0.7509(8) 0.3601(6) -0.0013(5) 0.109(6) Uani 1 1 d . . . . .
N5 N 0.5010(8) 0.5414(6) 0.2113(5) 0.120(6) Uani 1 1 d . . . . .
N6 N 0.6304(8) 0.5337(5) 0.2430(5) 0.104(5) Uani 1 1 d . . . . .
N9 N 0.4023(7) 0.3075(5) 0.4303(4) 0.090(5) Uani 1 1 d . . . . .
N10 N 0.5363(7) 0.3082(5) 0.4552(5) 0.108(6) Uani 1 1 d . . . . .
N13 N 0.4481(8) -0.0121(5) 0.3073(5) 0.113(6) Uani 1 1 d . . . . .
N14 N 0.5843(8) -0.0030(5) 0.3401(5) 0.095(5) Uani 1 1 d . . . . .
N16 N 0.6183(8) 0.3674(5) -0.0406(5) 0.113(6) Uani 1 1 d . . . . .
N19 N 0.5900(7) 0.0342(6) 0.0206(4) 0.093(5) Uani 1 1 d . . . . .
N20 N 0.7195(7) 0.0339(5) 0.0644(5) 0.087(5) Uani 1 1 d . . . . .
N22 N 0.5645(9) 0.1270(5) 0.0774(5) 0.114(6) Uani 1 1 d . . . . .
N24 N 0.5673(10) 0.3232(4) 0.0366(5) 0.138(7) Uani 1 1 d D . . . .
N26 N 0.4892(11) 0.4344(3) 0.2083(5) 0.155(8) Uani 1 1 d D . . . .
N28 N 0.4358(9) 0.2778(5) 0.3377(5) 0.114(6) Uani 1 1 d . . . . .
N30 N 0.4664(7) 0.0828(5) 0.2565(4) 0.088(5) Uani 1 1 d . . . . .
C1 C 0.7839(7) 0.3353(5) -0.0246(5) 0.138(4) Uiso 1 1 d G U . . .
C2 C 0.7923(7) 0.3487(4) -0.0628(5) 0.141(4) Uiso 1 1 d G U . . .
H2 H 0.7802 0.3774 -0.0715 0.169 Uiso 1 1 calc R U . . .
C3 C 0.8186(7) 0.3202(4) -0.0882(4) 0.144(4) Uiso 1 1 d G U . . .
H3 H 0.8241 0.3297 -0.1141 0.173 Uiso 1 1 calc R U . . .
C4 C 0.8369(5) 0.2777(4) -0.0761(4) 0.146(4) Uiso 1 1 d G U . . .
C5 C 0.8279(7) 0.2645(4) -0.0377(4) 0.142(4) Uiso 1 1 d G U . . .
H5 H 0.8399 0.2358 -0.0289 0.170 Uiso 1 1 calc R U . . .
C6 C 0.8017(7) 0.2930(5) -0.0122(4) 0.138(4) Uiso 1 1 d G U . . .
H6 H 0.7960 0.2835 0.0137 0.166 Uiso 1 1 calc R U . . .
C7 C 0.8666(9) 0.2473(6) -0.1032(5) 0.161(6) Uiso 1 1 d G U . . .
H7A H 0.8357 0.2254 -0.1142 0.242 Uiso 1 1 calc R U . . .
H7B H 0.9025 0.2324 -0.0882 0.242 Uiso 1 1 calc R U . . .
H7C H 0.8809 0.2642 -0.1248 0.242 Uiso 1 1 calc R U . . .
C8 C 0.7588(10) 0.4014(8) 0.0034(6) 0.104(4) Uiso 1 1 d . U . . .
H8 H 0.7900 0.4152 -0.0098 0.125 Uiso 1 1 calc R U . . .
N3 N 0.6746(6) 0.4072(3) 0.0410(3) 0.097(5) Uani 1 1 d G . . . .
C9 C 0.7249(6) 0.4273(4) 0.0263(3) 0.105(4) Uiso 1 1 d G U . . .
C10 C 0.7398(5) 0.4707(4) 0.0360(4) 0.106(4) Uiso 1 1 d G U . . .
H10 H 0.7742 0.4844 0.0260 0.127 Uiso 1 1 calc R U . . .
C11 C 0.7044(7) 0.4939(3) 0.0605(4) 0.105(3) Uiso 1 1 d G U . . .
H11 H 0.7146 0.5235 0.0671 0.126 Uiso 1 1 calc R U . . .
C12 C 0.6541(6) 0.4738(4) 0.0751(4) 0.104(3) Uiso 1 1 d G U . . .
C13 C 0.6392(5) 0.4304(4) 0.0654(4) 0.102(4) Uiso 1 1 d G U . . .
H13 H 0.6048 0.4167 0.0754 0.122 Uiso 1 1 calc R U . . .
N4 N 0.5661(6) 0.4986(4) 0.1613(3) 0.101(5) Uani 1 1 d G . . . .
C14 C 0.6024(6) 0.4766(3) 0.1366(4) 0.105(4) Uiso 1 1 d G U . . .
H14 H 0.6167 0.4477 0.1430 0.126 Uiso 1 1 calc R U . . .
C15 C 0.6176(6) 0.4968(4) 0.1025(4) 0.105(3) Uiso 1 1 d G U . . .
C16 C 0.5967(6) 0.5391(4) 0.0931(3) 0.108(3) Uiso 1 1 d G U . . .
H16 H 0.6071 0.5530 0.0698 0.130 Uiso 1 1 calc R U . . .
C17 C 0.5604(6) 0.5612(3) 0.1178(4) 0.110(4) Uiso 1 1 d G U . . .
H17 H 0.5461 0.5901 0.1114 0.133 Uiso 1 1 calc R U . . .
C18 C 0.5452(6) 0.5409(4) 0.1519(4) 0.112(4) Uiso 1 1 d G U . . .
C19 C 0.5082(10) 0.5605(8) 0.1797(7) 0.114(4) Uiso 1 1 d . U . . .
H19 H 0.4891 0.5883 0.1739 0.137 Uiso 1 1 calc R U . . .
C20 C 0.4717(4) 0.5654(5) 0.2379(4) 0.230(7) Uiso 1 1 d G U . . .
C21 C 0.4853(4) 0.6092(4) 0.2470(3) 0.232(7) Uiso 1 1 d G U . . .
H21 H 0.5113 0.6254 0.2317 0.278 Uiso 1 1 calc R U . . .
C22 C 0.4606(5) 0.6294(5) 0.2785(4) 0.235(7) Uiso 1 1 d G U . . .
H22 H 0.4702 0.6592 0.2844 0.281 Uiso 1 1 calc R U . . .
C23 C 0.4220(5) 0.6062(5) 0.3015(4) 0.236(7) Uiso 1 1 d G U . . .
C24 C 0.4090(5) 0.5621(6) 0.2921(4) 0.233(7) Uiso 1 1 d G U . . .
H24 H 0.3831 0.5458 0.3074 0.280 Uiso 1 1 calc R U . . .
C25 C 0.4335(5) 0.5418(5) 0.2606(4) 0.231(7) Uiso 1 1 d G U . . .
H25 H 0.4241 0.5119 0.2547 0.277 Uiso 1 1 calc R U . . .
C26 C 0.3943(6) 0.6283(7) 0.3348(5) 0.250(8) Uiso 1 1 d G U . . .
H26A H 0.3734 0.6555 0.3251 0.375 Uiso 1 1 calc R U . . .
H26B H 0.4277 0.6351 0.3563 0.375 Uiso 1 1 calc R U . . .
H26C H 0.3636 0.6088 0.3446 0.375 Uiso 1 1 calc R U . . .
C31 C 0.6671(4) 0.5578(3) 0.2192(3) 0.129(4) Uiso 1 1 d G U . . .
C32 C 0.7023(5) 0.5365(3) 0.1931(4) 0.130(4) Uiso 1 1 d G U . . .
H32 H 0.7044 0.5054 0.1929 0.156 Uiso 1 1 calc R U . . .
C33 C 0.7344(4) 0.5609(4) 0.1674(3) 0.131(4) Uiso 1 1 d G U . . .
H33 H 0.7583 0.5461 0.1498 0.157 Uiso 1 1 calc R U . . .
C34 C 0.7321(4) 0.6068(4) 0.1671(3) 0.136(4) Uiso 1 1 d G U . . .
C35 C 0.6968(4) 0.6277(3) 0.1936(3) 0.135(4) Uiso 1 1 d G U . . .
H35 H 0.6947 0.6588 0.1939 0.162 Uiso 1 1 calc R U . . .
C36 C 0.6645(4) 0.6035(3) 0.2193(3) 0.133(4) Uiso 1 1 d G U . . .
H36 H 0.6408 0.6182 0.2370 0.159 Uiso 1 1 calc R U . . .
C37 C 0.7656(5) 0.6330(4) 0.1387(4) 0.147(6) Uiso 1 1 d G U . . .
H37A H 0.8101 0.6249 0.1419 0.221 Uiso 1 1 calc R U . . .
H37B H 0.7615 0.6643 0.1441 0.221 Uiso 1 1 calc R U . . .
H37C H 0.7469 0.6267 0.1114 0.221 Uiso 1 1 calc R U . . .
C38 C 0.6254(9) 0.5454(7) 0.2784(7) 0.097(4) Uiso 1 1 d . U . . .
H38 H 0.6463 0.5712 0.2886 0.117 Uiso 1 1 calc R U . . .
N7 N 0.5563(6) 0.4851(4) 0.2859(3) 0.103(5) Uani 1 1 d G . . . .
C39 C 0.5891(6) 0.5208(4) 0.3035(4) 0.096(4) Uiso 1 1 d G U . . .
C40 C 0.5873(6) 0.5299(3) 0.3434(4) 0.097(3) Uiso 1 1 d G U . . .
H40 H 0.6097 0.5543 0.3554 0.116 Uiso 1 1 calc R U . . .
C41 C 0.5527(6) 0.5033(4) 0.3657(3) 0.098(3) Uiso 1 1 d G U . . .
H41 H 0.5514 0.5095 0.3929 0.118 Uiso 1 1 calc R U . . .
C42 C 0.5199(6) 0.4676(4) 0.3481(4) 0.097(3) Uiso 1 1 d G U . . .
C43 C 0.5217(6) 0.4585(3) 0.3082(4) 0.098(4) Uiso 1 1 d G U . . .
H43 H 0.4994 0.4341 0.2962 0.118 Uiso 1 1 calc R U . . .
N8 N 0.4616(6) 0.3634(3) 0.3870(4) 0.092(5) Uani 1 1 d G . . . .
C44 C 0.4928(5) 0.3930(4) 0.3653(3) 0.095(4) Uiso 1 1 d G U . . .
H44 H 0.5205 0.3825 0.3478 0.114 Uiso 1 1 calc R U . . .
C45 C 0.4836(6) 0.4377(4) 0.3693(4) 0.096(3) Uiso 1 1 d G U . . .
C46 C 0.4431(6) 0.4530(3) 0.3950(4) 0.098(3) Uiso 1 1 d G U . . .
H46 H 0.4367 0.4836 0.3977 0.117 Uiso 1 1 calc R U . . .
C47 C 0.4118(5) 0.4235(4) 0.4167(3) 0.098(3) Uiso 1 1 d G U . . .
H47 H 0.3841 0.4339 0.4342 0.118 Uiso 1 1 calc R U . . .
C48 C 0.4211(6) 0.3787(4) 0.4127(4) 0.099(4) Uiso 1 1 d G U . . .
C49 C 0.3924(10) 0.3471(7) 0.4355(6) 0.099(4) Uiso 1 1 d . U . . .
H49 H 0.3661 0.3561 0.4544 0.119 Uiso 1 1 calc R U . . .
C50 C 0.3785(4) 0.2743(3) 0.4557(3) 0.173(5) Uiso 1 1 d G U . . .
C51 C 0.3845(4) 0.2817(3) 0.4965(3) 0.176(5) Uiso 1 1 d G U . . .
H51 H 0.3967 0.3098 0.5068 0.211 Uiso 1 1 calc R U . . .
C52 C 0.3728(5) 0.2479(3) 0.5223(4) 0.178(5) Uiso 1 1 d G U . . .
H52 H 0.3771 0.2534 0.5500 0.214 Uiso 1 1 calc R U . . .
C53 C 0.3547(5) 0.2062(3) 0.5079(4) 0.179(5) Uiso 1 1 d G U . . .
C54 C 0.3491(5) 0.1991(3) 0.4669(4) 0.177(5) Uiso 1 1 d G U . . .
H54 H 0.3371 0.1710 0.4565 0.212 Uiso 1 1 calc R U . . .
C55 C 0.3608(5) 0.2328(4) 0.4409(4) 0.174(5) Uiso 1 1 d G U . . .
H55 H 0.3566 0.2274 0.4132 0.209 Uiso 1 1 calc R U . . .
C56 C 0.3406(6) 0.1701(4) 0.5357(5) 0.187(7) Uiso 1 1 d G U . . .
H56A H 0.3783 0.1635 0.5541 0.281 Uiso 1 1 calc R U . . .
H56B H 0.3272 0.1438 0.5203 0.281 Uiso 1 1 calc R U . . .
H56C H 0.3069 0.1795 0.5506 0.281 Uiso 1 1 calc R U . . .
C61 C 0.5503(3) 0.3506(3) 0.4728(3) 0.125(4) Uiso 1 1 d G U . . .
C62 C 0.5301(4) 0.3636(3) 0.5085(2) 0.128(4) Uiso 1 1 d G U . . .
H62 H 0.5095 0.3432 0.5235 0.154 Uiso 1 1 calc R U . . .
C63 C 0.5401(5) 0.4065(3) 0.5221(3) 0.130(4) Uiso 1 1 d G U . . .
H63 H 0.5261 0.4150 0.5463 0.156 Uiso 1 1 calc R U . . .
C64 C 0.5704(4) 0.4373(3) 0.5006(3) 0.129(4) Uiso 1 1 d G U . . .
C65 C 0.5903(4) 0.4238(3) 0.4648(3) 0.126(4) Uiso 1 1 d G U . . .
H65 H 0.6108 0.4442 0.4497 0.151 Uiso 1 1 calc R U . . .
C66 C 0.5804(5) 0.3809(3) 0.4510(3) 0.124(4) Uiso 1 1 d G U . . .
H66 H 0.5943 0.3724 0.4267 0.148 Uiso 1 1 calc R U . . .
C67 C 0.5825(5) 0.4832(3) 0.5158(4) 0.141(6) Uiso 1 1 d G U . . .
H67A H 0.5500 0.4916 0.5322 0.212 Uiso 1 1 calc R U . . .
H67B H 0.5816 0.5035 0.4934 0.212 Uiso 1 1 calc R U . . .
H67C H 0.6237 0.4846 0.5319 0.212 Uiso 1 1 calc R U . . .
C69 C 0.5371(9) 0.2742(7) 0.4784(7) 0.100(4) Uiso 1 1 d . U . . .
H69 H 0.5491 0.2772 0.5061 0.120 Uiso 1 1 calc R U . . .
N11 N 0.4994(5) 0.2314(3) 0.4210(4) 0.095(5) Uani 1 1 d G . . . .
C70 C 0.5194(6) 0.2318(3) 0.4615(4) 0.099(4) Uiso 1 1 d G U . . .
C71 C 0.5236(6) 0.1928(4) 0.4828(3) 0.098(3) Uiso 1 1 d G U . . .
H71 H 0.5373 0.1931 0.5105 0.118 Uiso 1 1 calc R U . . .
C72 C 0.5076(6) 0.1534(3) 0.4636(4) 0.097(3) Uiso 1 1 d G U . . .
H72 H 0.5104 0.1268 0.4782 0.116 Uiso 1 1 calc R U . . .
C73 C 0.4875(6) 0.1530(3) 0.4231(4) 0.094(3) Uiso 1 1 d G U . . .
C74 C 0.4834(6) 0.1920(4) 0.4018(3) 0.093(4) Uiso 1 1 d G U . . .
H74 H 0.4697 0.1917 0.3741 0.111 Uiso 1 1 calc R U . . .
N12 N 0.4778(5) 0.0656(4) 0.3464(3) 0.086(5) Uani 1 1 d G . . . .
C75 C 0.4924(5) 0.1043(4) 0.3672(4) 0.093(4) Uiso 1 1 d G U . . .
H75 H 0.5193 0.1252 0.3575 0.112 Uiso 1 1 calc R U . . .
C76 C 0.4676(6) 0.1123(3) 0.4023(4) 0.094(3) Uiso 1 1 d G U . . .
C77 C 0.4282(6) 0.0816(4) 0.4166(3) 0.096(3) Uiso 1 1 d G U . . .
H77 H 0.4113 0.0871 0.4406 0.115 Uiso 1 1 calc R U . . .
C78 C 0.4136(5) 0.0430(4) 0.3958(4) 0.097(3) Uiso 1 1 d G U . . .
H78 H 0.3867 0.0220 0.4056 0.117 Uiso 1 1 calc R U . . .
C79 C 0.4384(6) 0.0350(3) 0.3607(3) 0.097(4) Uiso 1 1 d G U . . .
C80 C 0.4251(10) -0.0045(6) 0.3397(7) 0.098(4) Uiso 1 1 d . U . . .
H80 H 0.3988 -0.0257 0.3497 0.117 Uiso 1 1 calc R U . . .
C91 C 0.5882(6) -0.0034(5) 0.3817(3) 0.117(4) Uiso 1 1 d G U . . .
C92 C 0.5748(7) -0.0410(4) 0.4026(4) 0.119(4) Uiso 1 1 d G U . . .
H92 H 0.5668 -0.0679 0.3890 0.143 Uiso 1 1 calc R U . . .
C93 C 0.5732(6) -0.0389(3) 0.4435(4) 0.121(4) Uiso 1 1 d G U . . .
H93 H 0.5640 -0.0646 0.4574 0.146 Uiso 1 1 calc R U . . .
C94 C 0.5850(5) 0.0005(4) 0.4643(3) 0.121(4) Uiso 1 1 d G U . . .
C95 C 0.5981(6) 0.0379(3) 0.4430(4) 0.119(4) Uiso 1 1 d G U . . .
H95 H 0.6061 0.0650 0.4565 0.143 Uiso 1 1 calc R U . . .
C96 C 0.5998(6) 0.0361(4) 0.4021(4) 0.117(4) Uiso 1 1 d G U . . .
H96 H 0.6088 0.0618 0.3881 0.140 Uiso 1 1 calc R U . . .
C97 C 0.5848(8) 0.0023(6) 0.5086(3) 0.135(6) Uiso 1 1 d G U . . .
H97A H 0.5508 -0.0161 0.5160 0.202 Uiso 1 1 calc R U . . .
H97B H 0.5784 0.0327 0.5166 0.202 Uiso 1 1 calc R U . . .
H97C H 0.6251 -0.0084 0.5219 0.202 Uiso 1 1 calc R U . . .
C100 C 0.6092(10) -0.0342(8) 0.3237(6) 0.107(4) Uiso 1 1 d . U . . .
H100 H 0.6327 -0.0560 0.3392 0.129 Uiso 1 1 calc R U . . .
N15 N 0.5672(5) -0.0020(4) 0.2613(4) 0.097(5) Uani 1 1 d G . . . .
C101 C 0.6014(6) -0.0364(4) 0.2802(3) 0.107(4) Uiso 1 1 d G U . . .
C102 C 0.6305(6) -0.0667(4) 0.2581(4) 0.106(4) Uiso 1 1 d G U . . .
H102 H 0.6538 -0.0903 0.2710 0.127 Uiso 1 1 calc R U . . .
C103 C 0.6254(6) -0.0626(4) 0.2171(4) 0.103(3) Uiso 1 1 d G U . . .
H103 H 0.6453 -0.0833 0.2020 0.123 Uiso 1 1 calc R U . . .
C104 C 0.5912(6) -0.0282(4) 0.1982(3) 0.098(3) Uiso 1 1 d G U . . .
C105 C 0.5621(5) 0.0021(3) 0.2203(4) 0.096(4) Uiso 1 1 d G U . . .
H105 H 0.5388 0.0256 0.2074 0.116 Uiso 1 1 calc R U . . .
N18 N 0.5933(5) 0.0249(3) 0.0978(4) 0.089(5) Uani 1 1 d G . . . .
C106 C 0.5974(6) 0.0193(3) 0.1386(3) 0.092(4) Uiso 1 1 d G U . . .
H106 H 0.6069 0.0436 0.1558 0.111 Uiso 1 1 calc R U . . .
C107 C 0.5874(6) -0.0218(4) 0.1542(3) 0.095(3) Uiso 1 1 d G U . . .
C108 C 0.5734(6) -0.0573(3) 0.1290(4) 0.096(3) Uiso 1 1 d G U . . .
H108 H 0.5666 -0.0854 0.1397 0.116 Uiso 1 1 calc R U . . .
C109 C 0.5694(6) -0.0517(3) 0.0883(4) 0.094(3) Uiso 1 1 d G U . . .
H109 H 0.5598 -0.0760 0.0710 0.113 Uiso 1 1 calc R U . . .
C110 C 0.5793(6) -0.0106(4) 0.0726(3) 0.094(4) Uiso 1 1 d G U . . .
C111 C 0.5758(10) -0.0018(7) 0.0314(6) 0.096(4) Uiso 1 1 d . U . . .
H111 H 0.5624 -0.0240 0.0126 0.115 Uiso 1 1 calc R U . . .
C112 C 0.5938(6) 0.0413(3) -0.0217(4) 0.157(5) Uiso 1 1 d G U . . .
C113 C 0.5733(5) 0.0814(3) -0.0384(4) 0.157(5) Uiso 1 1 d G U . . .
H113 H 0.5611 0.1042 -0.0220 0.188 Uiso 1 1 calc R U . . .
C114 C 0.5709(4) 0.0882(3) -0.0792(4) 0.159(5) Uiso 1 1 d G U . . .
H114 H 0.5568 0.1156 -0.0902 0.191 Uiso 1 1 calc R U . . .
C115 C 0.5887(5) 0.0551(3) -0.1041(4) 0.162(5) Uiso 1 1 d G U . . .
C116 C 0.6090(5) 0.0150(3) -0.0869(4) 0.161(5) Uiso 1 1 d G U . . .
H116 H 0.6211 -0.0079 -0.1033 0.193 Uiso 1 1 calc R U . . .
C117 C 0.6116(5) 0.0080(3) -0.0462(4) 0.159(5) Uiso 1 1 d G U . . .
H117 H 0.6255 -0.0194 -0.0351 0.191 Uiso 1 1 calc R U . . .
C118 C 0.5875(8) 0.0629(3) -0.1479(4) 0.175(7) Uiso 1 1 d G U . . .
H11A H 0.5484 0.0778 -0.1583 0.262 Uiso 1 1 calc R U . . .
H11B H 0.5900 0.0347 -0.1615 0.262 Uiso 1 1 calc R U . . .
H11C H 0.6233 0.0812 -0.1525 0.262 Uiso 1 1 calc R U . . .
C121 C 0.6030(4) 0.4109(3) -0.0508(3) 0.153(5) Uiso 1 1 d G U . . .
C122 C 0.6306(5) 0.4314(3) -0.0810(3) 0.154(5) Uiso 1 1 d G U . . .
H122 H 0.6590 0.4156 -0.0949 0.185 Uiso 1 1 calc R U . . .
C123 C 0.6165(5) 0.4750(3) -0.0907(3) 0.155(5) Uiso 1 1 d G U . . .
H123 H 0.6356 0.4886 -0.1113 0.186 Uiso 1 1 calc R U . . .
C124 C 0.5747(5) 0.4991(3) -0.0707(3) 0.156(5) Uiso 1 1 d G U . . .
C125 C 0.5475(5) 0.4781(3) -0.0404(3) 0.154(5) Uiso 1 1 d G U . . .
H125 H 0.5192 0.4938 -0.0264 0.185 Uiso 1 1 calc R U . . .
C126 C 0.5614(6) 0.4345(3) -0.0305(3) 0.153(5) Uiso 1 1 d G U . . .
H126 H 0.5425 0.4208 -0.0100 0.184 Uiso 1 1 calc R U . . .
C127 C 0.5584(6) 0.5459(3) -0.0820(4) 0.169(6) Uiso 1 1 d G U . . .
H12A H 0.5597 0.5498 -0.1104 0.254 Uiso 1 1 calc R U . . .
H12B H 0.5888 0.5656 -0.0671 0.254 Uiso 1 1 calc R U . . .
H12C H 0.5162 0.5526 -0.0757 0.254 Uiso 1 1 calc R U . . .
C128 C 0.6251(11) 0.3381(8) -0.0670(8) 0.118(5) Uiso 1 1 d . U . . .
H128 H 0.6155 0.3457 -0.0942 0.142 Uiso 1 1 calc R U . . .
N1 N 0.6549(6) 0.2848(4) -0.0170(4) 0.106(5) Uani 1 1 d G . . . .
C129 C 0.6463(7) 0.2949(4) -0.0571(4) 0.119(4) Uiso 1 1 d G U . . .
C130 C 0.6556(7) 0.2629(5) -0.0849(3) 0.118(4) Uiso 1 1 d G U . . .
H130 H 0.6497 0.2698 -0.1124 0.142 Uiso 1 1 calc R U . . .
C131 C 0.6734(7) 0.2208(4) -0.0725(4) 0.118(4) Uiso 1 1 d G U . . .
H131 H 0.6798 0.1990 -0.0914 0.142 Uiso 1 1 calc R U . . .
C132 C 0.6821(7) 0.2107(4) -0.0323(5) 0.117(3) Uiso 1 1 d G U . . .
C133 C 0.6728(6) 0.2427(5) -0.0045(3) 0.116(4) Uiso 1 1 d G U . . .
H133 H 0.6787 0.2358 0.0229 0.139 Uiso 1 1 calc R U . . .
N17 N 0.6867(6) 0.1100(5) 0.0296(3) 0.095(5) Uani 1 1 d G . . . .
C134 C 0.6710(6) 0.1512(4) 0.0140(4) 0.115(4) Uiso 1 1 d G U . . .
H134 H 0.6396 0.1681 0.0242 0.138 Uiso 1 1 calc R U . . .
C135 C 0.7013(7) 0.1677(4) -0.0166(4) 0.116(3) Uiso 1 1 d G U . . .
C136 C 0.7472(6) 0.1430(5) -0.0316(3) 0.118(4) Uiso 1 1 d G U . . .
H136 H 0.7679 0.1543 -0.0525 0.141 Uiso 1 1 calc R U . . .
C137 C 0.7629(6) 0.1018(5) -0.0160(4) 0.117(4) Uiso 1 1 d G U . . .
H137 H 0.7943 0.0849 -0.0262 0.140 Uiso 1 1 calc R U . . .
C138 C 0.7326(7) 0.0853(3) 0.0146(4) 0.114(4) Uiso 1 1 d G U . . .
C139 C 0.7456(11) 0.0448(7) 0.0335(7) 0.114(5) Uiso 1 1 d . U . . .
H139 H 0.7739 0.0250 0.0234 0.137 Uiso 1 1 calc R U . . .
C140 C 0.7325(6) -0.0077(4) 0.0813(4) 0.117(4) Uiso 1 1 d G U . . .
C141 C 0.7350(7) -0.0126(3) 0.1222(4) 0.116(4) Uiso 1 1 d G U . . .
H141 H 0.7324 0.0124 0.1386 0.140 Uiso 1 1 calc R U . . .
C142 C 0.7411(6) -0.0543(4) 0.1393(3) 0.119(4) Uiso 1 1 d G U . . .
H142 H 0.7427 -0.0573 0.1672 0.143 Uiso 1 1 calc R U . . .
C143 C 0.7448(5) -0.0918(3) 0.1159(3) 0.123(4) Uiso 1 1 d G U . . .
C144 C 0.7425(6) -0.0862(4) 0.0748(3) 0.121(4) Uiso 1 1 d G U . . .
H144 H 0.7452 -0.1112 0.0584 0.145 Uiso 1 1 calc R U . . .
C145 C 0.7364(7) -0.0447(5) 0.0576(3) 0.118(4) Uiso 1 1 d G U . . .
H145 H 0.7349 -0.0416 0.0297 0.142 Uiso 1 1 calc R U . . .
C146 C 0.7499(8) -0.1368(4) 0.1343(5) 0.139(6) Uiso 1 1 d G U . . .
H14A H 0.7344 -0.1587 0.1143 0.208 Uiso 1 1 calc R U . . .
H14B H 0.7246 -0.1380 0.1562 0.208 Uiso 1 1 calc R U . . .
H14C H 0.7938 -0.1430 0.1442 0.208 Uiso 1 1 calc R U . . .
N25 N 0.6199(7) 0.4290(4) 0.2289(3) 0.103(6) Uani 1 1 d G U . . .
C151 C 0.6838(7) 0.4289(4) 0.2424(4) 0.119(5) Uiso 1 1 d G U . . .
H151 H 0.7041 0.4554 0.2515 0.142 Uiso 1 1 calc R U . . .
C152 C 0.7179(5) 0.3902(5) 0.2425(4) 0.122(4) Uiso 1 1 d G U . . .
C153 C 0.6881(7) 0.3516(4) 0.2291(4) 0.128(4) Uiso 1 1 d G U . . .
H153 H 0.7115 0.3251 0.2292 0.154 Uiso 1 1 calc R U . . .
C154 C 0.6242(7) 0.3516(4) 0.2156(4) 0.129(4) Uiso 1 1 d G U . . .
H154 H 0.6039 0.3252 0.2064 0.155 Uiso 1 1 calc R U . . .
C155 C 0.5901(5) 0.3904(5) 0.2155(4) 0.127(4) Uiso 1 1 d G U . . .
C156 C 0.5208(11) 0.3993(8) 0.2041(7) 0.127(5) Uiso 1 1 d . U . . .
H156 H 0.4971 0.3755 0.1921 0.153 Uiso 1 1 calc R U . . .
N21 N 0.6790(6) 0.1109(3) 0.1203(3) 0.071(4) Uani 1 1 d G . . . .
C171 C 0.7395(6) 0.1073(4) 0.1402(4) 0.108(5) Uiso 1 1 d G U . . .
H171 H 0.7691 0.0886 0.1301 0.130 Uiso 1 1 calc R U . . .
C172 C 0.7567(5) 0.1311(5) 0.1747(4) 0.110(4) Uiso 1 1 d G U . . .
C173 C 0.7135(7) 0.1584(4) 0.1894(3) 0.116(4) Uiso 1 1 d G U . . .
H173 H 0.7252 0.1747 0.2130 0.140 Uiso 1 1 calc R U . . .
C174 C 0.6529(6) 0.1620(4) 0.1696(4) 0.116(4) Uiso 1 1 d G U . . .
H174 H 0.6233 0.1807 0.1796 0.139 Uiso 1 1 calc R U . . .
C175 C 0.6357(5) 0.1382(4) 0.1350(4) 0.112(4) Uiso 1 1 d G U . . .
C176 C 0.5774(10) 0.1447(7) 0.1102(7) 0.111(5) Uiso 1 1 d . U . . .
H176 H 0.5471 0.1636 0.1194 0.133 Uiso 1 1 calc R U . . .
C177 C 0.5105(9) 0.1398(9) 0.0519(6) 0.233(7) Uiso 1 1 d G U . . .
C178 C 0.4684(12) 0.1087(7) 0.0340(7) 0.230(7) Uiso 1 1 d G U . . .
H178 H 0.4775 0.0783 0.0374 0.276 Uiso 1 1 calc R U . . .
C179 C 0.4130(10) 0.1220(6) 0.0111(6) 0.232(7) Uiso 1 1 d G U . . .
H179 H 0.3847 0.1006 -0.0010 0.279 Uiso 1 1 calc R U . . .
C180 C 0.3984(9) 0.1666(6) 0.0056(5) 0.238(7) Uiso 1 1 d G U . . .
C181 C 0.4412(10) 0.1975(6) 0.0237(6) 0.240(7) Uiso 1 1 d G U . . .
H181 H 0.4324 0.2278 0.0203 0.288 Uiso 1 1 calc R U . . .
C182 C 0.4967(10) 0.1843(8) 0.0466(6) 0.238(7) Uiso 1 1 d G U . . .
H182 H 0.5251 0.2057 0.0587 0.285 Uiso 1 1 calc R U . . .
C183 C 0.3379(10) 0.1809(10) -0.0183(7) 0.248(8) Uiso 1 1 d G U . . .
H18A H 0.3024 0.1710 -0.0052 0.372 Uiso 1 1 calc R U . . .
H18B H 0.3348 0.1680 -0.0449 0.372 Uiso 1 1 calc R U . . .
H18C H 0.3371 0.2129 -0.0205 0.372 Uiso 1 1 calc R U . . .
N29 N 0.5846(6) 0.0907(3) 0.2951(3) 0.077(5) Uani 1 1 d G . . . .
C191 C 0.6465(6) 0.0933(3) 0.3127(3) 0.094(4) Uiso 1 1 d G U . . .
H191 H 0.6651 0.0693 0.3277 0.113 Uiso 1 1 calc R U . . .
C192 C 0.6813(5) 0.1310(5) 0.3083(4) 0.098(4) Uiso 1 1 d G U . . .
C193 C 0.6541(6) 0.1661(3) 0.2864(4) 0.103(4) Uiso 1 1 d G U . . .
H193 H 0.6778 0.1919 0.2834 0.123 Uiso 1 1 calc R U . . .
C194 C 0.5921(6) 0.1635(3) 0.2688(4) 0.102(4) Uiso 1 1 d G U . . .
H194 H 0.5735 0.1874 0.2538 0.122 Uiso 1 1 calc R U . . .
C195 C 0.5573(5) 0.1257(4) 0.2731(3) 0.097(4) Uiso 1 1 d G U . . .
C196 C 0.4944(10) 0.1181(7) 0.2529(6) 0.097(4) Uiso 1 1 d . U . . .
H196 H 0.4742 0.1405 0.2365 0.117 Uiso 1 1 calc R U . . .
C197 C 0.4038(7) 0.0782(7) 0.2388(5) 0.166(5) Uiso 1 1 d G U . . .
C198 C 0.3847(7) 0.0372(6) 0.2235(5) 0.168(5) Uiso 1 1 d G U . . .
H198 H 0.4133 0.0133 0.2260 0.201 Uiso 1 1 calc R U . . .
C199 C 0.3237(8) 0.0312(4) 0.2046(5) 0.170(5) Uiso 1 1 d G U . . .
H199 H 0.3111 0.0032 0.1943 0.204 Uiso 1 1 calc R U . . .
C200 C 0.2805(7) 0.0659(4) 0.2005(4) 0.170(5) Uiso 1 1 d G U . . .
C201 C 0.3005(8) 0.1069(4) 0.2159(5) 0.170(5) Uiso 1 1 d G U . . .
H201 H 0.2720 0.1309 0.2134 0.204 Uiso 1 1 calc R U . . .
C202 C 0.3614(9) 0.1131(5) 0.2349(5) 0.168(5) Uiso 1 1 d G U . . .
H202 H 0.3741 0.1411 0.2452 0.202 Uiso 1 1 calc R U . . .
C203 C 0.2142(7) 0.0591(7) 0.1809(6) 0.179(7) Uiso 1 1 d G U . . .
H20A H 0.1905 0.0864 0.1820 0.269 Uiso 1 1 calc R U . . .
H20B H 0.1942 0.0360 0.1949 0.269 Uiso 1 1 calc R U . . .
H20C H 0.2148 0.0505 0.1532 0.269 Uiso 1 1 calc R U . . .
N27 N 0.5603(6) 0.2906(3) 0.3659(4) 0.092(5) Uani 1 1 d G . . . .
C231 C 0.6235(7) 0.2942(4) 0.3807(3) 0.102(5) Uiso 1 1 d G U . . .
H231 H 0.6357 0.2980 0.4083 0.122 Uiso 1 1 calc R U . . .
C232 C 0.6688(5) 0.2922(4) 0.3550(4) 0.105(4) Uiso 1 1 d G U . . .
C233 C 0.6509(6) 0.2866(4) 0.3146(4) 0.110(4) Uiso 1 1 d G U . . .
H233 H 0.6819 0.2853 0.2970 0.132 Uiso 1 1 calc R U . . .
C234 C 0.5877(7) 0.2830(4) 0.2998(3) 0.109(4) Uiso 1 1 d G U . . .
H234 H 0.5755 0.2791 0.2722 0.131 Uiso 1 1 calc R U . . .
C235 C 0.5424(5) 0.2850(4) 0.3255(4) 0.106(4) Uiso 1 1 d G U . . .
C236 C 0.4754(11) 0.2793(6) 0.3122(7) 0.107(4) Uiso 1 1 d . U . . .
H236 H 0.4609 0.2768 0.2847 0.128 Uiso 1 1 calc R U . . .
N23 N 0.6913(7) 0.3152(3) 0.0737(3) 0.082(5) Uani 1 1 d G U . . .
C251 C 0.7531(6) 0.3129(4) 0.0916(4) 0.097(4) Uiso 1 1 d G U . . .
H251 H 0.7858 0.3252 0.0788 0.116 Uiso 1 1 calc R U . . .
C252 C 0.7671(5) 0.2927(4) 0.1283(4) 0.098(4) Uiso 1 1 d G U . . .
C253 C 0.7192(7) 0.2748(4) 0.1471(3) 0.102(4) Uiso 1 1 d G U . . .
H253 H 0.7288 0.2610 0.1721 0.122 Uiso 1 1 calc R U . . .
C254 C 0.6574(6) 0.2770(4) 0.1291(4) 0.102(4) Uiso 1 1 d G U . . .
H254 H 0.6247 0.2648 0.1419 0.123 Uiso 1 1 calc R U . . .
C255 C 0.6434(5) 0.2972(4) 0.0924(4) 0.100(4) Uiso 1 1 d G U . . .
C256 C 0.5783(10) 0.3038(6) 0.0704(6) 0.099(4) Uiso 1 1 d . U . . .
H256 H 0.5436 0.2929 0.0821 0.119 Uiso 1 1 calc R U . . .
C257 C 0.5067(9) 0.3260(3) 0.0190(3) 0.272(8) Uiso 1 1 d G U . . .
C258 C 0.4859(10) 0.3176(3) -0.0209(3) 0.274(8) Uiso 1 1 d DG U . . .
H258 H 0.5151 0.3093 -0.0383 0.328 Uiso 1 1 calc R U . . .
C259 C 0.4222(10) 0.3213(3) -0.0353(3) 0.274(8) Uiso 1 1 d G U . . .
H259 H 0.4086 0.3156 -0.0625 0.329 Uiso 1 1 calc R U . . .
C260 C 0.3781(9) 0.3334(3) -0.0103(3) 0.276(8) Uiso 1 1 d G U . . .
C261 C 0.3997(8) 0.3419(3) 0.0296(3) 0.275(8) Uiso 1 1 d G U . . .
H261 H 0.3706 0.3503 0.0470 0.331 Uiso 1 1 calc R U . . .
C262 C 0.4633(8) 0.3382(3) 0.0442(3) 0.273(8) Uiso 1 1 d DG U . . .
H262 H 0.4771 0.3440 0.0714 0.328 Uiso 1 1 calc R U . . .
C263 C 0.3093(9) 0.3364(4) -0.0258(3) 0.281(10) Uiso 1 1 d G U . . .
H26D H 0.2851 0.3191 -0.0088 0.421 Uiso 1 1 calc R U . . .
H26E H 0.3022 0.3250 -0.0529 0.421 Uiso 1 1 calc R U . . .
H26F H 0.2958 0.3671 -0.0257 0.421 Uiso 1 1 calc R U . . .
C81 C 0.4443(7) -0.0623(3) 0.2866(4) 0.246(8) Uiso 0.393(14) 1 d G U P A 1
C82 C 0.4460(8) -0.0966(3) 0.3138(5) 0.246(8) Uiso 0.393(14) 1 d G U P A 1
H82 H 0.4419 -0.0907 0.3408 0.295 Uiso 0.393(14) 1 calc R U P A 1
C83 C 0.4537(9) -0.1397(3) 0.3015(5) 0.246(8) Uiso 0.393(14) 1 d G U P A 1
H83 H 0.4549 -0.1628 0.3203 0.296 Uiso 0.393(14) 1 calc R U P A 1
C84 C 0.4598(9) -0.1494(3) 0.2619(5) 0.247(8) Uiso 0.393(14) 1 d G U P A 1
C85 C 0.4582(8) -0.1146(3) 0.2349(5) 0.246(8) Uiso 0.393(14) 1 d G U P A 1
H85 H 0.4624 -0.1204 0.2080 0.296 Uiso 0.393(14) 1 calc R U P A 1
C86 C 0.4505(8) -0.0714(3) 0.2470(4) 0.246(8) Uiso 0.393(14) 1 d G U P A 1
H86 H 0.4495 -0.0482 0.2284 0.295 Uiso 0.393(14) 1 calc R U P A 1
C87 C 0.4665(10) -0.1961(3) 0.2485(6) 0.250(10) Uiso 0.393(14) 1 d G U P A 1
H87A H 0.4668 -0.2158 0.2712 0.375 Uiso 0.393(14) 1 calc R U P A 1
H87B H 0.5060 -0.1992 0.2372 0.375 Uiso 0.393(14) 1 calc R U P A 1
H87C H 0.4312 -0.2035 0.2284 0.375 Uiso 0.393(14) 1 calc R U P A 1
C81' C 0.4257(7) -0.0511(3) 0.2875(4) 0.246(8) Uiso 0.607(14) 1 d G U P A 2
C82' C 0.4705(8) -0.0821(3) 0.2801(5) 0.246(8) Uiso 0.607(14) 1 d G U P A 2
H82' H 0.5133 -0.0781 0.2907 0.295 Uiso 0.607(14) 1 calc R U P A 2
C83' C 0.4527(8) -0.1190(3) 0.2571(5) 0.246(8) Uiso 0.607(14) 1 d G U P A 2
H83' H 0.4835 -0.1400 0.2523 0.296 Uiso 0.607(14) 1 calc R U P A 2
C84' C 0.3899(9) -0.1258(3) 0.2412(5) 0.247(8) Uiso 0.607(14) 1 d G U P A 2
C85' C 0.3455(8) -0.0942(3) 0.2487(5) 0.247(8) Uiso 0.607(14) 1 d G U P A 2
H85' H 0.3028 -0.0981 0.2381 0.297 Uiso 0.607(14) 1 calc R U P A 2
C86' C 0.3631(7) -0.0572(3) 0.2717(4) 0.246(8) Uiso 0.607(14) 1 d G U P A 2
H86' H 0.3323 -0.0362 0.2765 0.296 Uiso 0.607(14) 1 calc R U P A 2
C87' C 0.3705(9) -0.1662(3) 0.2172(5) 0.250(10) Uiso 0.607(14) 1 d G U P A 2
H87D H 0.4076 -0.1844 0.2150 0.375 Uiso 0.607(14) 1 calc R U P A 2
H87E H 0.3511 -0.1576 0.1907 0.375 Uiso 0.607(14) 1 calc R U P A 2
H87F H 0.3403 -0.1830 0.2304 0.375 Uiso 0.607(14) 1 calc R U P A 2
C157 C 0.4338(7) 0.4299(2) 0.1950(3) 0.301(10) Uiso 0.52(2) 1 d G U P B 1
C158 C 0.4020(8) 0.4630(2) 0.1723(3) 0.301(10) Uiso 0.52(2) 1 d DG U P B 1
H158 H 0.4227 0.4899 0.1683 0.361 Uiso 0.52(2) 1 calc R U P B 1
C159 C 0.3398(8) 0.4568(3) 0.1555(4) 0.301(10) Uiso 0.52(2) 1 d G U P B 1
H159 H 0.3186 0.4796 0.1401 0.361 Uiso 0.52(2) 1 calc R U P B 1
C160 C 0.3082(7) 0.4175(3) 0.1609(3) 0.301(10) Uiso 0.52(2) 1 d G U P B 1
C161 C 0.3407(7) 0.3846(3) 0.1839(3) 0.301(10) Uiso 0.52(2) 1 d G U P B 1
H161 H 0.3201 0.3578 0.1880 0.362 Uiso 0.52(2) 1 calc R U P B 1
C162 C 0.4029(7) 0.3906(2) 0.2008(3) 0.301(10) Uiso 0.52(2) 1 d DG U P B 1
H162 H 0.4241 0.3679 0.2162 0.362 Uiso 0.52(2) 1 calc R U P B 1
C163 C 0.2416(7) 0.4105(3) 0.1419(4) 0.301(11) Uiso 0.52(2) 1 d G U P B 1
H16A H 0.2274 0.3813 0.1489 0.452 Uiso 0.52(2) 1 calc R U P B 1
H16B H 0.2398 0.4127 0.1130 0.452 Uiso 0.52(2) 1 calc R U P B 1
H16C H 0.2144 0.4328 0.1513 0.452 Uiso 0.52(2) 1 calc R U P B 1
C457 C 0.4330(7) 0.4246(3) 0.2044(3) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
C458 C 0.3993(8) 0.4570(2) 0.1817(3) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
H458 H 0.4210 0.4788 0.1689 0.361 Uiso 0.48(2) 1 calc R U P B 2
C459 C 0.3338(8) 0.4573(3) 0.1779(4) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
H459 H 0.3113 0.4795 0.1624 0.361 Uiso 0.48(2) 1 calc R U P B 2
C460 C 0.3006(7) 0.4255(3) 0.1964(4) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
C461 C 0.3352(7) 0.3933(3) 0.2192(3) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
H461 H 0.3136 0.3715 0.2322 0.362 Uiso 0.48(2) 1 calc R U P B 2
C462 C 0.4007(7) 0.3928(3) 0.2232(3) 0.301(10) Uiso 0.48(2) 1 d G U P B 2
H462 H 0.4233 0.3707 0.2387 0.361 Uiso 0.48(2) 1 calc R U P B 2
C463 C 0.2299(7) 0.4254(3) 0.1914(4) 0.301(11) Uiso 0.48(2) 1 d G U P B 2
H46A H 0.2151 0.4009 0.2064 0.452 Uiso 0.48(2) 1 calc R U P B 2
H46B H 0.2139 0.4220 0.1633 0.452 Uiso 0.48(2) 1 calc R U P B 2
H46C H 0.2147 0.4530 0.2012 0.452 Uiso 0.48(2) 1 calc R U P B 2
C237 C 0.3723(7) 0.2689(3) 0.3258(3) 0.200(6) Uiso 0.665(14) 1 d G U P C 1
C238 C 0.3252(8) 0.2869(4) 0.3455(3) 0.200(6) Uiso 0.665(14) 1 d G U P C 1
H238 H 0.3361 0.3045 0.3684 0.240 Uiso 0.665(14) 1 calc R U P C 1
C239 C 0.2622(8) 0.2791(4) 0.3316(3) 0.200(6) Uiso 0.665(14) 1 d G U P C 1
H239 H 0.2305 0.2914 0.3453 0.240 Uiso 0.665(14) 1 calc R U P C 1
C240 C 0.2448(7) 0.2533(3) 0.2979(3) 0.200(6) Uiso 0.665(14) 1 d G U P C 1
C242 C 0.2926(6) 0.2353(3) 0.2785(3) 0.201(7) Uiso 0.665(14) 1 d DG U P C 1
H242 H 0.2819 0.2176 0.2556 0.241 Uiso 0.665(14) 1 calc R U P C 1
C241 C 0.3558(6) 0.2430(3) 0.2922(3) 0.200(6) Uiso 0.665(14) 1 d G U P C 1
H241 H 0.3876 0.2306 0.2786 0.240 Uiso 0.665(14) 1 calc R U P C 1
C243 C 0.1767(6) 0.2458(4) 0.2824(4) 0.202(7) Uiso 0.665(14) 1 d DG U P C 1
H24A H 0.1502 0.2607 0.2997 0.303 Uiso 0.665(14) 1 calc R U P C 1
H24B H 0.1677 0.2143 0.2821 0.303 Uiso 0.665(14) 1 calc R U P C 1
H24C H 0.1678 0.2575 0.2555 0.303 Uiso 0.665(14) 1 calc R U P C 1
C437 C 0.3627(7) 0.2713(3) 0.3317(3) 0.200(6) Uiso 0.335(14) 1 d G U P C 2
C438 C 0.3133(8) 0.3014(3) 0.3280(3) 0.200(6) Uiso 0.335(14) 1 d G U P C 2
H438 H 0.3218 0.3318 0.3264 0.240 Uiso 0.335(14) 1 calc R U P C 2
C439 C 0.2515(8) 0.2867(4) 0.3267(4) 0.200(6) Uiso 0.335(14) 1 d G U P C 2
H439 H 0.2182 0.3075 0.3242 0.240 Uiso 0.335(14) 1 calc R U P C 2
C440 C 0.2377(7) 0.2420(4) 0.3290(4) 0.201(6) Uiso 0.335(14) 1 d G U P C 2
C441 C 0.2878(7) 0.2122(4) 0.3328(3) 0.201(7) Uiso 0.335(14) 1 d G U P C 2
H441 H 0.2795 0.1817 0.3345 0.241 Uiso 0.335(14) 1 calc R U P C 2
C442 C 0.3498(7) 0.2266(3) 0.3342(3) 0.200(6) Uiso 0.335(14) 1 d G U P C 2
H442 H 0.3832 0.2060 0.3367 0.240 Uiso 0.335(14) 1 calc R U P C 2
C443 C 0.1708(7) 0.2262(4) 0.3266(4) 0.202(8) Uiso 0.335(14) 1 d G U P C 2
H44A H 0.1424 0.2515 0.3240 0.303 Uiso 0.335(14) 1 calc R U P C 2
H44B H 0.1653 0.2099 0.3507 0.303 Uiso 0.335(14) 1 calc R U P C 2
H44C H 0.1613 0.2071 0.3035 0.303 Uiso 0.335(14) 1 calc R U P C 2
Cl1 Cl 0.8007(5) 0.4165(3) 0.1472(3) 0.146(3) Uani 1 1 d . U . . .
O1 O 0.7961(10) 0.4601(6) 0.1594(5) 0.174(7) Uani 1 1 d . . . . .
O2 O 0.8498(13) 0.3965(6) 0.1736(5) 0.183(9) Uani 1 1 d . . . . .
O3 O 0.8138(10) 0.4111(6) 0.1087(6) 0.176(8) Uani 1 1 d . . . . .
O4 O 0.7395(13) 0.3960(7) 0.1499(6) 0.211(10) Uani 1 1 d . U . . .
Cl2 Cl 0.8241(6) 0.1844(3) 0.0847(3) 0.158(3) Uani 1 1 d D . . . .
O5 O 0.8736(15) 0.1867(11) 0.1186(8) 0.139(7) Uani 0.60(4) 1 d D U P D 1
O7 O 0.7603(11) 0.1902(14) 0.0957(11) 0.145(7) Uani 0.60(4) 1 d D U P D 1
O6 O 0.830(2) 0.2174(11) 0.0543(10) 0.122(11) Uani 0.60(4) 1 d D U P D 1
O8 O 0.839(2) 0.1386(7) 0.0787(13) 0.122(12) Uani 0.60(4) 1 d D U P D 1
O8' O 0.812(3) 0.1420(12) 0.066(2) 0.122(12) Uani 0.40(4) 1 d D U P D 2
O6' O 0.863(3) 0.208(2) 0.0594(18) 0.122(12) Uani 0.40(4) 1 d D U P D 2
O5' O 0.841(3) 0.1973(16) 0.1256(7) 0.141(7) Uani 0.40(4) 1 d D U P D 2
O7' O 0.7567(12) 0.195(2) 0.0808(16) 0.145(8) Uani 0.40(4) 1 d D U P D 2
Cl3 Cl 0.7500 0.0367(4) 0.2500 0.143(4) Uani 1 2 d S T P . .
O9 O 0.6963(13) 0.0634(7) 0.2329(7) 0.208(9) Uani 1 1 d . . . . .
O10 O 0.7669(9) 0.0120(6) 0.2184(5) 0.163(7) Uani 1 1 d . . . . .
Cl4 Cl 0.4950(4) 0.2469(2) 0.1835(2) 0.144(3) Uani 1 1 d D . . . .
O14 O 0.5652(9) 0.2458(6) 0.2002(5) 0.171(7) Uiso 1 1 d D . . . .
O11 O 0.4767(13) 0.2049(8) 0.1913(9) 0.159(7) Uiso 0.606(12) 1 d D U P E 1
O12 O 0.5000(14) 0.2529(11) 0.1434(7) 0.167(7) Uiso 0.606(12) 1 d D U P E 1
O13 O 0.4766(12) 0.2824(8) 0.2063(8) 0.150(7) Uiso 0.606(12) 1 d D U P E 1
O11' O 0.494(2) 0.2200(15) 0.1514(12) 0.166(7) Uiso 0.394(12) 1 d D U P E 2
O12' O 0.478(2) 0.2897(11) 0.1727(14) 0.159(7) Uiso 0.394(12) 1 d D U P E 2
O13' O 0.471(2) 0.2295(14) 0.2187(10) 0.151(7) Uiso 0.394(12) 1 d D U P E 2
Cl5 Cl 0.2441(5) 0.0702(4) 0.0567(3) 0.214(4) Uani 1 1 d D . . . .
O16 O 0.2373(19) 0.0234(7) 0.0422(12) 0.239(11) Uiso 0.573(19) 1 d D U P F 1
O17 O 0.2708(19) 0.0595(14) 0.1004(10) 0.237(10) Uiso 0.573(19) 1 d D U P F 1
O18 O 0.2963(14) 0.0885(13) 0.0357(12) 0.218(13) Uiso 0.573(19) 1 d D U P F 1
O15 O 0.187(2) 0.0896(18) 0.0385(16) 0.236(10) Uiso 0.573(19) 1 d D U P F 1
O16' O 0.232(2) 0.1077(11) 0.0839(12) 0.235(10) Uiso 0.427(19) 1 d D U P F 2
O17' O 0.3129(10) 0.0762(18) 0.0530(17) 0.221(13) Uiso 0.427(19) 1 d D U P F 2
O18' O 0.229(2) 0.0284(10) 0.0773(14) 0.240(10) Uiso 0.427(19) 1 d D U P F 2
O15' O 0.188(2) 0.078(2) 0.0261(15) 0.235(11) Uiso 0.427(19) 1 d D U P F 2
Cl6 Cl 0.8579(5) 0.5866(3) 0.0463(3) 0.169(3) Uani 1 1 d D . . . .
O19 O 0.8107(12) 0.5617(10) 0.0626(10) 0.182(7) Uiso 0.606(12) 1 d D U P E 1
O20 O 0.9165(10) 0.5809(11) 0.0712(8) 0.184(7) Uiso 0.606(12) 1 d D U P E 1
O21 O 0.8511(18) 0.5830(12) 0.0039(4) 0.188(8) Uiso 0.606(12) 1 d D U P E 1
O22 O 0.8393(17) 0.6315(6) 0.0492(11) 0.188(7) Uiso 0.606(12) 1 d D U P E 1
O19' O 0.7932(10) 0.5820(18) 0.0520(16) 0.183(7) Uiso 0.394(12) 1 d D U P E 2
O20' O 0.880(2) 0.5424(7) 0.0517(15) 0.185(8) Uiso 0.394(12) 1 d D U P E 2
O21' O 0.874(3) 0.6015(17) 0.0089(8) 0.186(8) Uiso 0.394(12) 1 d D U P E 2
O22' O 0.872(3) 0.6275(10) 0.0663(14) 0.189(7) Uiso 0.394(12) 1 d D U P E 2
Cl7 Cl 0.2017(6) 0.5366(4) 0.1122(4) 0.250(5) Uani 1 1 d D . . . .
O24 O 0.1333(16) 0.5529(10) 0.1104(9) 0.287(13) Uiso 1 1 d D . . . .
O23 O 0.246(3) 0.4990(16) 0.0967(17) 0.240(11) Uiso 0.39(2) 1 d D U P G 1
O25 O 0.187(3) 0.5139(18) 0.1531(10) 0.236(12) Uiso 0.39(2) 1 d D U P G 1
O26 O 0.241(3) 0.5784(17) 0.131(3) 0.35(2) Uiso 0.39(2) 1 d D U P G 1
O23' O 0.2175(19) 0.5383(13) 0.0669(7) 0.234(12) Uiso 0.61(2) 1 d D U P G 2
O26' O 0.199(2) 0.4835(7) 0.1118(13) 0.239(11) Uiso 0.61(2) 1 d D U P G 2
O25' O 0.260(2) 0.557(2) 0.1415(16) 0.35(2) Uiso 0.61(2) 1 d D U P G 2
Cl8 Cl 0.0796(6) 0.8859(3) 0.0754(3) 0.193(4) Uani 1 1 d D . . . .
O27 O 0.0760(18) 0.9279(8) 0.0941(10) 0.210(9) Uiso 0.611(17) 1 d D U P H 1
O28 O 0.1310(14) 0.8559(11) 0.0846(12) 0.223(8) Uiso 0.611(17) 1 d D U P H 1
O29 O 0.0889(18) 0.8976(11) 0.0349(7) 0.218(8) Uiso 0.611(17) 1 d D U P H 1
O30 O 0.0168(12) 0.8677(12) 0.0687(12) 0.219(9) Uiso 0.611(17) 1 d D U P H 1
O27' O 0.056(3) 0.8561(14) 0.1031(13) 0.223(9) Uiso 0.389(17) 1 d D U P H 2
O28' O 0.120(2) 0.9225(14) 0.0876(15) 0.214(9) Uiso 0.389(17) 1 d D U P H 2
O29' O 0.116(2) 0.8597(15) 0.0517(15) 0.218(8) Uiso 0.389(17) 1 d D U P H 2
O30' O 0.0249(18) 0.8942(17) 0.0463(13) 0.220(8) Uiso 0.389(17) 1 d D U P H 2
Br1 Br 0.7500 0.2522(7) 0.2500 0.065(3) Uiso 0.28(2) 2 d S U P . .
Br1' Br 0.7832(7) 0.24615(19) 0.2585(3) 0.066(2) Uani 0.362(10) 1 d . U 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
Zn1 N15 2.101(10) . ?
Zn1 N29 2.136(9) . ?
Zn1 N12 2.147(9) . ?
Zn1 N30 2.196(15) . ?
Zn1 N13 2.222(16) . ?
Zn1 N14 2.227(15) . ?
Zn2 N17 2.092(10) . ?
Zn2 N21 2.125(10) . ?
Zn2 N18 2.139(9) . ?
Zn2 N22 2.202(17) . ?
Zn2 N19 2.239(15) . ?
Zn2 N20 2.251(15) . ?
Zn3 N23 2.122(10) . ?
Zn3 N3 2.125(10) . ?
Zn3 N1 2.142(10) . ?
Zn3 N24 2.165(18) . ?
Zn3 N16 2.187(16) . ?
Zn3 N2 2.286(17) . ?
Zn4 N25 2.098(11) . ?
Zn4 N26 2.10(2) . ?
Zn4 N7 2.148(10) . ?
Zn4 N5 2.183(17) . ?
Zn4 N4 2.184(10) . ?
Zn4 N6 2.246(17) . ?
Zn5 N27 2.111(10) . ?
Zn5 N11 2.128(9) . ?
Zn5 N8 2.144(9) . ?
Zn5 N9 2.195(14) . ?
Zn5 N28 2.198(17) . ?
Zn5 N10 2.201(17) . ?
N2 C8 1.28(2) . ?
N2 C1 1.360(18) . ?
N5 C19 1.25(2) . ?
N5 C20 1.378(19) . ?
N6 C38 1.27(2) . ?
N6 C31 1.407(17) . ?
N9 C49 1.24(2) . ?
N9 C50 1.468(17) . ?
N10 C69 1.30(2) . ?
N10 C61 1.441(17) . ?
N13 C80 1.29(2) . ?
N13 C81' 1.42(2) . ?
N13 C81 1.68(2) . ?
N14 C100 1.26(2) . ?
N14 C91 1.409(17) . ?
N16 C128 1.29(2) . ?
N16 C121 1.401(17) . ?
N19 C111 1.21(2) . ?
N19 C112 1.470(18) . ?
N20 C139 1.30(2) . ?
N20 C140 1.407(17) . ?
N22 C176 1.24(2) . ?
N22 C177 1.41(2) . ?
N24 C256 1.29(2) . ?
N24 C257 1.36(3) . ?
N26 C157 1.23(3) . ?
N26 C457 1.23(2) . ?
N26 C156 1.29(2) . ?
N28 C236 1.29(2) . ?
N28 C237 1.40(2) . ?
N28 C437 1.57(2) . ?
N30 C196 1.25(2) . ?
N30 C197 1.409(19) . ?
C1 C6 1.3966 . ?
C1 C2 1.3966 . ?
C2 C3 1.3961 . ?
C2 H2 0.9500 . ?
C3 C4 1.4022 . ?
C3 H3 0.9500 . ?
C4 C5 1.4023 . ?
C4 C7 1.5070 . ?
C5 C6 1.3964 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
N3 C9 1.3900 . ?
N3 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C15 1.472(14) . ?
C13 H13 0.9500 . ?
N4 C14 1.3900 . ?
N4 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.44(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3965 . ?
C20 C25 1.3966 . ?
C21 C22 1.3961 . ?
C21 H21 0.9500 . ?
C22 C23 1.4023 . ?
C22 H22 0.9500 . ?
C23 C24 1.4022 . ?
C23 C26 1.5070 . ?
C24 C25 1.3963 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C36 1.3965 . ?
C31 C32 1.3965 . ?
C32 C33 1.3967 . ?
C32 H32 0.9500 . ?
C33 C34 1.4021 . ?
C33 H33 0.9500 . ?
C34 C35 1.4022 . ?
C34 C37 1.5072 . ?
C35 C36 1.3965 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.44(2) . ?
C38 H38 0.9500 . ?
N7 C39 1.3900 . ?
N7 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C45 1.452(13) . ?
C43 H43 0.9500 . ?
N8 C44 1.3900 . ?
N8 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.43(2) . ?
C49 H49 0.9500 . ?
C50 C55 1.3964 . ?
C50 C51 1.3966 . ?
C51 C52 1.3963 . ?
C51 H51 0.9500 . ?
C52 C53 1.4020 . ?
C52 H52 0.9500 . ?
C53 C54 1.4022 . ?
C53 C56 1.5071 . ?
C54 C55 1.3965 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C66 1.3963 . ?
C61 C62 1.3966 . ?
C62 C63 1.3964 . ?
C62 H62 0.9500 . ?
C63 C64 1.4020 . ?
C63 H63 0.9500 . ?
C64 C65 1.4022 . ?
C64 C67 1.5071 . ?
C65 C66 1.3963 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 C70 1.45(2) . ?
C69 H69 0.9500 . ?
N11 C70 1.3900 . ?
N11 C74 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C76 1.466(12) . ?
C74 H74 0.9500 . ?
N12 C75 1.3900 . ?
N12 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.41(2) . ?
C80 H80 0.9500 . ?
C91 C96 1.3965 . ?
C91 C92 1.3966 . ?
C92 C93 1.3964 . ?
C92 H92 0.9500 . ?
C93 C94 1.4023 . ?
C93 H93 0.9500 . ?
C94 C95 1.4022 . ?
C94 C97 1.5073 . ?
C95 C96 1.3962 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C100 C101 1.47(2) . ?
C100 H100 0.9500 . ?
N15 C101 1.3900 . ?
N15 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 C107 1.501(13) . ?
C105 H105 0.9500 . ?
N18 C106 1.3900 . ?
N18 C110 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.42(2) . ?
C111 H111 0.9500 . ?
C112 C117 1.3965 . ?
C112 C113 1.3966 . ?
C113 C114 1.3964 . ?
C113 H113 0.9500 . ?
C114 C115 1.4020 . ?
C114 H114 0.9500 . ?
C115 C116 1.4024 . ?
C115 C118 1.5071 . ?
C116 C117 1.3964 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C118 H11C 0.9800 . ?
C121 C122 1.3964 . ?
C121 C126 1.3965 . ?
C122 C123 1.3963 . ?
C122 H122 0.9500 . ?
C123 C124 1.4022 . ?
C123 H123 0.9500 . ?
C124 C125 1.4022 . ?
C124 C127 1.5071 . ?
C125 C126 1.3963 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 C129 1.42(2) . ?
C128 H128 0.9500 . ?
N1 C129 1.3900 . ?
N1 C133 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C130 H130 0.9500 . ?
C131 C132 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 C135 1.456(14) . ?
C133 H133 0.9500 . ?
N17 C134 1.3900 . ?
N17 C138 1.3900 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C136 H136 0.9500 . ?
C137 C138 1.3900 . ?
C137 H137 0.9500 . ?
C138 C139 1.40(2) . ?
C139 H139 0.9500 . ?
C140 C141 1.3964 . ?
C140 C145 1.3965 . ?
C141 C142 1.3964 . ?
C141 H141 0.9500 . ?
C142 C143 1.4021 . ?
C142 H142 0.9500 . ?
C143 C144 1.4021 . ?
C143 C146 1.5073 . ?
C144 C145 1.3963 . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
N25 C151 1.3900 . ?
N25 C155 1.3900 . ?
C151 C152 1.3900 . ?
C151 H151 0.9500 . ?
C152 C153 1.3900 . ?
C152 C152 1.41(2) 2_655 ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.52(2) . ?
C156 H156 0.9500 . ?
N21 C171 1.3900 . ?
N21 C175 1.3900 . ?
C171 C172 1.3900 . ?
C171 H171 0.9500 . ?
C172 C192 1.38(4) 2_655 ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C173 H173 0.9500 . ?
C174 C175 1.3900 . ?
C174 H174 0.9500 . ?
C175 C176 1.43(2) . ?
C176 H176 0.9500 . ?
C177 C178 1.3965 . ?
C177 C182 1.3966 . ?
C178 C179 1.3963 . ?
C178 H178 0.9500 . ?
C179 C180 1.4022 . ?
C179 H179 0.9500 . ?
C180 C181 1.4021 . ?
C180 C183 1.5073 . ?
C181 C182 1.3963 . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
N29 C191 1.3900 . ?
N29 C195 1.3900 . ?
C191 C192 1.3900 . ?
C191 H191 0.9500 . ?
C192 C172 1.38(4) 2_655 ?
C192 C193 1.3900 . ?
C193 C194 1.3900 . ?
C193 H193 0.9500 . ?
C194 C195 1.3900 . ?
C194 H194 0.9500 . ?
C195 C196 1.46(2) . ?
C196 H196 0.9500 . ?
C197 C202 1.3964 . ?
C197 C198 1.3965 . ?
C198 C199 1.3965 . ?
C198 H198 0.9500 . ?
C199 C200 1.4022 . ?
C199 H199 0.9500 . ?
C200 C201 1.4022 . ?
C200 C203 1.5071 . ?
C201 C202 1.3964 . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
N27 C231 1.3900 . ?
N27 C235 1.3900 . ?
C231 C232 1.3900 . ?
C231 H231 0.9500 . ?
C232 C233 1.3900 . ?
C232 C252 1.42(7) 2_655 ?
C233 C234 1.3900 . ?
C233 H233 0.9500 . ?
C234 C235 1.3900 . ?
C234 H234 0.9500 . ?
C235 C236 1.46(2) . ?
C236 H236 0.9500 . ?
N23 C251 1.3900 . ?
N23 C255 1.3900 . ?
C251 C252 1.3900 . ?
C251 H251 0.9500 . ?
C252 C253 1.3900 . ?
C252 C232 1.42(7) 2_655 ?
C253 C254 1.3900 . ?
C253 H253 0.9500 . ?
C254 C255 1.3900 . ?
C254 H254 0.9500 . ?
C255 C256 1.51(2) . ?
C256 H256 0.9500 . ?
C257 C258 1.3965 . ?
C257 C262 1.3965 . ?
C258 C259 1.3963 . ?
C258 H258 0.9500 . ?
C259 C260 1.4021 . ?
C259 H259 0.9500 . ?
C260 C261 1.4022 . ?
C260 C263 1.5071 . ?
C261 C262 1.3964 . ?
C261 H261 0.9500 . ?
C262 H262 0.9500 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C81 C86 1.3964 . ?
C81 C82 1.3965 . ?
C82 C83 1.3963 . ?
C82 H82 0.9500 . ?
C83 C84 1.4022 . ?
C83 H83 0.9500 . ?
C84 C85 1.4022 . ?
C84 C87 1.5070 . ?
C85 C86 1.3963 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C81' C82' 1.3963 . ?
C81' C86' 1.3966 . ?
C82' C83' 1.3963 . ?
C82' H82' 0.9500 . ?
C83' C84' 1.4023 . ?
C83' H83' 0.9500 . ?
C84' C85' 1.4022 . ?
C84' C87' 1.5071 . ?
C85' C86' 1.3963 . ?
C85' H85' 0.9500 . ?
C86' H86' 0.9500 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
C157 C158 1.3963 . ?
C157 C162 1.3966 . ?
C158 C159 1.3964 . ?
C158 H158 0.9500 . ?
C159 C160 1.4021 . ?
C159 H159 0.9500 . ?
C160 C161 1.4021 . ?
C160 C163 1.5071 . ?
C161 C162 1.3964 . ?
C161 H161 0.9500 . ?
C162 H162 0.9500 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C457 C458 1.3965 . ?
C457 C462 1.3966 . ?
C458 C459 1.3965 . ?
C458 H458 0.9500 . ?
C459 C460 1.4022 . ?
C459 H459 0.9500 . ?
C460 C461 1.4022 . ?
C460 C463 1.5071 . ?
C461 C462 1.3961 . ?
C461 H461 0.9500 . ?
C462 H462 0.9500 . ?
C463 H46A 0.9800 . ?
C463 H46B 0.9800 . ?
C463 H46C 0.9800 . ?
C237 C238 1.3966 . ?
C237 C241 1.3967 . ?
C238 C239 1.3963 . ?
C238 H238 0.9500 . ?
C239 C240 1.4022 . ?
C239 H239 0.9500 . ?
C240 C242 1.4021 . ?
C240 C243 1.5073 . ?
C242 C241 1.3964 . ?
C242 H242 0.9500 . ?
C241 H241 0.9500 . ?
C243 H24A 0.9800 . ?
C243 H24B 0.9800 . ?
C243 H24C 0.9800 . ?
C437 C438 1.3965 . ?
C437 C442 1.3966 . ?
C438 C439 1.3963 . ?
C438 H438 0.9500 . ?
C439 C440 1.4022 . ?
C439 H439 0.9500 . ?
C440 C441 1.4022 . ?
C440 C443 1.5071 . ?
C441 C442 1.3964 . ?
C441 H441 0.9500 . ?
C442 H442 0.9500 . ?
C443 H44A 0.9800 . ?
C443 H44B 0.9800 . ?
C443 H44C 0.9800 . ?
Cl1 O3 1.386(18) . ?
Cl1 O1 1.401(17) . ?
Cl1 O2 1.43(2) . ?
Cl1 O4 1.47(2) . ?
Cl2 O5' 1.444(17) . ?
Cl2 O8 1.457(15) . ?
Cl2 O8' 1.458(17) . ?
Cl2 O6' 1.460(16) . ?
Cl2 O6 1.462(15) . ?
Cl2 O5 1.466(16) . ?
Cl2 O7 1.475(16) . ?
Cl2 O7' 1.476(17) . ?
Cl3 O10 1.397(15) 2_655 ?
Cl3 O10 1.397(15) . ?
Cl3 O9 1.47(2) 2_655 ?
Cl3 O9 1.47(2) . ?
Cl4 O11' 1.36(3) . ?
Cl4 O11 1.38(2) . ?
Cl4 O12 1.39(2) . ?
Cl4 O12' 1.40(3) . ?
Cl4 O13 1.42(2) . ?
Cl4 O13' 1.46(3) . ?
Cl4 O14 1.543(17) . ?
Cl5 O15 1.42(3) . ?
Cl5 O17' 1.512(14) . ?
Cl5 O18' 1.512(14) . ?
Cl5 O16' 1.512(14) . ?
Cl5 O18 1.512(14) . ?
Cl5 O15' 1.512(14) . ?
Cl5 O16 1.513(14) . ?
Cl5 O17 1.56(3) . ?
Cl6 O19 1.433(11) . ?
Cl6 O20' 1.434(11) . ?
Cl6 O21 1.434(11) . ?
Cl6 O21' 1.434(11) . ?
Cl6 O19' 1.434(11) . ?
Cl6 O22 1.434(11) . ?
Cl6 O22' 1.434(11) . ?
Cl6 O20 1.434(11) . ?
Cl7 O24 1.54(3) . ?
Cl7 O26' 1.620(17) . ?
Cl7 O25' 1.620(18) . ?
Cl7 O23' 1.620(17) . ?
Cl7 O23 1.620(17) . ?
Cl7 O25 1.621(17) . ?
Cl7 O26 1.620(18) . ?
Cl8 O29' 1.435(19) . ?
Cl8 O27 1.437(18) . ?
Cl8 O28 1.437(18) . ?
Cl8 O28' 1.442(18) . ?
Cl8 O27' 1.447(18) . ?
Cl8 O30 1.450(18) . ?
Cl8 O30' 1.458(18) . ?
Cl8 O29 1.459(18) . ?
Br1 Br1' 0.756(13) 2_655 ?
Br1 Br1' 0.756(13) . ?
Br1' Br1' 1.47(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
N15 Zn1 N29 92.4(4) . . ?
N15 Zn1 N12 165.8(5) . . ?
N29 Zn1 N12 94.7(4) . . ?
N15 Zn1 N30 103.1(5) . . ?
N29 Zn1 N30 77.6(6) . . ?
N12 Zn1 N30 90.5(5) . . ?
N15 Zn1 N13 94.7(6) . . ?
N29 Zn1 N13 172.9(5) . . ?
N12 Zn1 N13 78.2(6) . . ?
N30 Zn1 N13 101.5(6) . . ?
N15 Zn1 N14 75.7(6) . . ?
N29 Zn1 N14 96.0(5) . . ?
N12 Zn1 N14 91.3(5) . . ?
N30 Zn1 N14 173.5(6) . . ?
N13 Zn1 N14 85.0(6) . . ?
N17 Zn2 N21 95.2(4) . . ?
N17 Zn2 N18 160.0(5) . . ?
N21 Zn2 N18 98.8(4) . . ?
N17 Zn2 N22 100.5(6) . . ?
N21 Zn2 N22 78.5(6) . . ?
N18 Zn2 N22 96.3(5) . . ?
N17 Zn2 N19 91.3(5) . . ?
N21 Zn2 N19 172.3(5) . . ?
N18 Zn2 N19 73.9(6) . . ?
N22 Zn2 N19 104.5(6) . . ?
N17 Zn2 N20 75.4(6) . . ?
N21 Zn2 N20 94.4(5) . . ?
N18 Zn2 N20 89.2(5) . . ?
N22 Zn2 N20 171.6(6) . . ?
N19 Zn2 N20 83.2(5) . . ?
N23 Zn3 N3 90.9(4) . . ?
N23 Zn3 N1 98.0(5) . . ?
N3 Zn3 N1 163.1(5) . . ?
N23 Zn3 N24 81.8(6) . . ?
N3 Zn3 N24 106.6(6) . . ?
N1 Zn3 N24 89.0(5) . . ?
N23 Zn3 N16 176.1(6) . . ?
N3 Zn3 N16 93.0(6) . . ?
N1 Zn3 N16 78.2(6) . . ?
N24 Zn3 N16 97.2(7) . . ?
N23 Zn3 N2 96.7(6) . . ?
N3 Zn3 N2 76.3(6) . . ?
N1 Zn3 N2 88.3(6) . . ?
N24 Zn3 N2 176.8(6) . . ?
N16 Zn3 N2 84.0(6) . . ?
N25 Zn4 N26 84.1(6) . . ?
N25 Zn4 N7 91.4(4) . . ?
N26 Zn4 N7 99.2(5) . . ?
N25 Zn4 N5 172.7(6) . . ?
N26 Zn4 N5 99.8(7) . . ?
N7 Zn4 N5 94.0(6) . . ?
N25 Zn4 N4 98.1(5) . . ?
N26 Zn4 N4 94.0(5) . . ?
N7 Zn4 N4 164.5(5) . . ?
N5 Zn4 N4 75.6(6) . . ?
N25 Zn4 N6 96.2(6) . . ?
N26 Zn4 N6 176.0(6) . . ?
N7 Zn4 N6 76.9(6) . . ?
N5 Zn4 N6 80.4(6) . . ?
N4 Zn4 N6 89.9(5) . . ?
N27 Zn5 N11 90.9(4) . . ?
N27 Zn5 N8 98.2(5) . . ?
N11 Zn5 N8 166.6(5) . . ?
N27 Zn5 N9 173.9(5) . . ?
N11 Zn5 N9 94.1(5) . . ?
N8 Zn5 N9 76.3(5) . . ?
N27 Zn5 N28 79.3(6) . . ?
N11 Zn5 N28 99.6(6) . . ?
N8 Zn5 N28 91.8(5) . . ?
N9 Zn5 N28 103.2(6) . . ?
N27 Zn5 N10 95.5(6) . . ?
N11 Zn5 N10 76.9(6) . . ?
N8 Zn5 N10 92.4(5) . . ?
N9 Zn5 N10 82.3(6) . . ?
N28 Zn5 N10 173.7(6) . . ?
C8 N2 C1 123.4(18) . . ?
C8 N2 Zn3 107.2(14) . . ?
C1 N2 Zn3 126.5(13) . . ?
C19 N5 C20 115.9(18) . . ?
C19 N5 Zn4 114.3(15) . . ?
C20 N5 Zn4 127.6(13) . . ?
C38 N6 C31 121.4(17) . . ?
C38 N6 Zn4 110.0(14) . . ?
C31 N6 Zn4 127.3(11) . . ?
C49 N9 C50 120.5(15) . . ?
C49 N9 Zn5 113.5(14) . . ?
C50 N9 Zn5 122.6(10) . . ?
C69 N10 C61 118.5(16) . . ?
C69 N10 Zn5 111.4(14) . . ?
C61 N10 Zn5 126.4(11) . . ?
C80 N13 C81' 114.5(16) . . ?
C80 N13 C81 121.3(15) . . ?
C80 N13 Zn1 110.2(14) . . ?
C81' N13 Zn1 135.1(12) . . ?
C81 N13 Zn1 124.3(10) . . ?
C100 N14 C91 117.8(16) . . ?
C100 N14 Zn1 113.8(15) . . ?
C91 N14 Zn1 126.7(12) . . ?
C128 N16 C121 121.9(17) . . ?
C128 N16 Zn3 110.0(15) . . ?
C121 N16 Zn3 126.5(12) . . ?
C111 N19 C112 118.7(16) . . ?
C111 N19 Zn2 114.5(15) . . ?
C112 N19 Zn2 124.2(11) . . ?
C139 N20 C140 118.6(16) . . ?
C139 N20 Zn2 109.9(14) . . ?
C140 N20 Zn2 128.2(11) . . ?
C176 N22 C177 120(2) . . ?
C176 N22 Zn2 109.7(17) . . ?
C177 N22 Zn2 130.1(14) . . ?
C256 N24 C257 118.4(15) . . ?
C256 N24 Zn3 108.6(16) . . ?
C257 N24 Zn3 132.9(9) . . ?
C157 N26 C156 111.5(17) . . ?
C457 N26 C156 108.0(16) . . ?
C157 N26 Zn4 142.0(6) . . ?
C457 N26 Zn4 147.7(7) . . ?
C156 N26 Zn4 104.0(19) . . ?
C236 N28 C237 121.0(17) . . ?
C236 N28 C437 130.7(17) . . ?
C236 N28 Zn5 110.6(16) . . ?
C237 N28 Zn5 128.2(11) . . ?
C437 N28 Zn5 118.2(10) . . ?
C196 N30 C197 119.3(18) . . ?
C196 N30 Zn1 112.6(15) . . ?
C197 N30 Zn1 127.5(12) . . ?
N2 C1 C6 118.7(13) . . ?
N2 C1 C2 121.3(13) . . ?
C6 C1 C2 119.4 . . ?
C3 C2 C1 120.2 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.1 . . ?
C3 C4 C7 121.0 . . ?
C5 C4 C7 120.9 . . ?
C6 C5 C4 121.1 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.1 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 124(2) . . ?
N2 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C9 N3 C13 120.0 . . ?
C9 N3 Zn3 113.3(8) . . ?
C13 N3 Zn3 126.5(8) . . ?
C8 C9 N3 116.1(14) . . ?
C8 C9 C10 123.8(14) . . ?
N3 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C15 121.2(11) . . ?
C13 C12 C15 118.8(11) . . ?
C12 C13 N3 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C13 H13 120.0 . . ?
C14 N4 C18 120.0 . . ?
C14 N4 Zn4 126.3(8) . . ?
C18 N4 Zn4 111.5(8) . . ?
C15 C14 N4 120.0 . . ?
C15 C14 H14 120.0 . . ?
N4 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C12 121.1(11) . . ?
C16 C15 C12 118.8(11) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 N4 120.0 . . ?
C17 C18 C19 124.9(14) . . ?
N4 C18 C19 115.1(14) . . ?
N5 C19 C18 121(2) . . ?
N5 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N5 C20 C21 123.7(9) . . ?
N5 C20 C25 116.2(10) . . ?
C21 C20 C25 119.4 . . ?
C22 C21 C20 120.2 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.1 . . ?
C24 C23 C26 120.9 . . ?
C22 C23 C26 120.9 . . ?
C25 C24 C23 121.1 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.1 . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C31 C32 119.5 . . ?
C36 C31 N6 119.5(8) . . ?
C32 C31 N6 120.8(8) . . ?
C31 C32 C33 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 121.1 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 118.1 . . ?
C33 C34 C37 120.9 . . ?
C35 C34 C37 120.9 . . ?
C36 C35 C34 121.1 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 120.1 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 122.3(19) . . ?
N6 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C39 N7 C43 120.0 . . ?
C39 N7 Zn4 112.7(8) . . ?
C43 N7 Zn4 127.0(8) . . ?
C40 C39 N7 120.0 . . ?
C40 C39 C38 124.2(13) . . ?
N7 C39 C38 115.8(13) . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C45 116.5(11) . . ?
C41 C42 C45 123.5(11) . . ?
C42 C43 N7 120.0 . . ?
C42 C43 H43 120.0 . . ?
N7 C43 H43 120.0 . . ?
C44 N8 C48 120.0 . . ?
C44 N8 Zn5 127.8(7) . . ?
C48 N8 Zn5 110.8(7) . . ?
N8 C44 C45 120.0 . . ?
N8 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C42 121.5(10) . . ?
C44 C45 C42 118.4(10) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 N8 120.0 . . ?
C47 C48 C49 122.3(13) . . ?
N8 C48 C49 117.7(13) . . ?
N9 C49 C48 119(2) . . ?
N9 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C55 C50 C51 119.4 . . ?
C55 C50 N9 120.9(7) . . ?
C51 C50 N9 118.6(7) . . ?
C52 C51 C50 120.1 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 121.1 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 118.1 . . ?
C52 C53 C56 121.0 . . ?
C54 C53 C56 120.9 . . ?
C55 C54 C53 121.1 . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C50 C55 C54 120.1 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C66 C61 C62 119.4 . . ?
C66 C61 N10 117.4(8) . . ?
C62 C61 N10 122.9(7) . . ?
C63 C62 C61 120.1 . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 121.1 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 118.1 . . ?
C63 C64 C67 121.0 . . ?
C65 C64 C67 120.9 . . ?
C66 C65 C64 121.1 . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C61 120.1 . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C69 C70 119.3(19) . . ?
N10 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C70 N11 C74 120.0 . . ?
C70 N11 Zn5 112.9(7) . . ?
C74 N11 Zn5 126.3(7) . . ?
N11 C70 C71 120.0 . . ?
N11 C70 C69 115.7(13) . . ?
C71 C70 C69 124.3(13) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C76 121.3(10) . . ?
C74 C73 C76 118.6(10) . . ?
C73 C74 N11 120.0 . . ?
C73 C74 H74 120.0 . . ?
N11 C74 H74 120.0 . . ?
C75 N12 C79 120.0 . . ?
C75 N12 Zn1 129.3(7) . . ?
C79 N12 Zn1 109.7(7) . . ?
N12 C75 C76 120.0 . . ?
N12 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C73 123.7(10) . . ?
C75 C76 C73 116.3(10) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 N12 120.0 . . ?
C78 C79 C80 120.6(13) . . ?
N12 C79 C80 119.4(13) . . ?
N13 C80 C79 120.8(19) . . ?
N13 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C96 C91 C92 119.4 . . ?
C96 C91 N14 118.4(11) . . ?
C92 C91 N14 121.9(11) . . ?
C93 C92 C91 120.1 . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 121.1 . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C93 118.1 . . ?
C95 C94 C97 120.9 . . ?
C93 C94 C97 120.9 . . ?
C96 C95 C94 121.1 . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C95 C96 C91 120.1 . . ?
C95 C96 H96 119.9 . . ?
C91 C96 H96 119.9 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N14 C100 C101 119(2) . . ?
N14 C100 H100 120.6 . . ?
C101 C100 H100 120.6 . . ?
C101 N15 C105 120.0 . . ?
C101 N15 Zn1 115.2(8) . . ?
C105 N15 Zn1 124.6(8) . . ?
N15 C101 C102 120.0 . . ?
N15 C101 C100 114.5(14) . . ?
C102 C101 C100 125.1(14) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C107 121.1(10) . . ?
C105 C104 C107 118.8(10) . . ?
C104 C105 N15 120.0 . . ?
C104 C105 H105 120.0 . . ?
N15 C105 H105 120.0 . . ?
C106 N18 C110 120.0 . . ?
C106 N18 Zn2 124.9(7) . . ?
C110 N18 Zn2 111.9(7) . . ?
N18 C106 C107 120.0 . . ?
N18 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 C104 119.5(10) . . ?
C106 C107 C104 120.5(10) . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 N18 120.0 . . ?
C109 C110 C111 123.8(13) . . ?
N18 C110 C111 116.2(13) . . ?
N19 C111 C110 119(2) . . ?
N19 C111 H111 120.4 . . ?
C110 C111 H111 120.4 . . ?
C117 C112 C113 119.4 . . ?
C117 C112 N19 122.0(8) . . ?
C113 C112 N19 118.3(8) . . ?
C114 C113 C112 120.1 . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 121.1 . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C114 C115 C116 118.1 . . ?
C114 C115 C118 121.0 . . ?
C116 C115 C118 120.9 . . ?
C117 C116 C115 121.1 . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C112 120.2 . . ?
C116 C117 H117 119.9 . . ?
C112 C117 H117 119.9 . . ?
C115 C118 H11A 109.5 . . ?
C115 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C115 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C122 C121 C126 119.4 . . ?
C122 C121 N16 119.8(9) . . ?
C126 C121 N16 120.7(9) . . ?
C123 C122 C121 120.1 . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.1 . . ?
C122 C123 H123 119.4 . . ?
C124 C123 H123 119.4 . . ?
C123 C124 C125 118.1 . . ?
C123 C124 C127 120.9 . . ?
C125 C124 C127 121.0 . . ?
C126 C125 C124 121.1 . . ?
C126 C125 H125 119.5 . . ?
C124 C125 H125 119.5 . . ?
C125 C126 C121 120.1 . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C124 C127 H12A 109.5 . . ?
C124 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C124 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
N16 C128 C129 123(2) . . ?
N16 C128 H128 118.7 . . ?
C129 C128 H128 118.7 . . ?
C129 N1 C133 120.0 . . ?
C129 N1 Zn3 110.8(8) . . ?
C133 N1 Zn3 127.9(8) . . ?
C130 C129 N1 120.0 . . ?
C130 C129 C128 124.1(15) . . ?
N1 C129 C128 115.8(15) . . ?
C129 C130 C131 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 C135 123.7(12) . . ?
C133 C132 C135 116.3(12) . . ?
C132 C133 N1 120.0 . . ?
C132 C133 H133 120.0 . . ?
N1 C133 H133 120.0 . . ?
C134 N17 C138 120.0 . . ?
C134 N17 Zn2 123.9(8) . . ?
C138 N17 Zn2 115.5(8) . . ?
C135 C134 N17 120.0 . . ?
C135 C134 H134 120.0 . . ?
N17 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 C132 117.6(12) . . ?
C136 C135 C132 122.4(12) . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 H137 120.0 . . ?
C138 C137 H137 120.0 . . ?
C137 C138 N17 120.0 . . ?
C137 C138 C139 125.2(15) . . ?
N17 C138 C139 114.8(15) . . ?
N20 C139 C138 121(2) . . ?
N20 C139 H139 119.5 . . ?
C138 C139 H139 119.5 . . ?
C141 C140 C145 119.4 . . ?
C141 C140 N20 119.1(11) . . ?
C145 C140 N20 121.1(11) . . ?
C142 C141 C140 120.1 . . ?
C142 C141 H141 119.9 . . ?
C140 C141 H141 119.9 . . ?
C141 C142 C143 121.1 . . ?
C141 C142 H142 119.5 . . ?
C143 C142 H142 119.5 . . ?
C144 C143 C142 118.1 . . ?
C144 C143 C146 120.9 . . ?
C142 C143 C146 120.9 . . ?
C145 C144 C143 121.1 . . ?
C145 C144 H144 119.5 . . ?
C143 C144 H144 119.5 . . ?
C144 C145 C140 120.1 . . ?
C144 C145 H145 119.9 . . ?
C140 C145 H145 119.9 . . ?
C143 C146 H14A 109.5 . . ?
C143 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C143 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C151 N25 C155 120.0 . . ?
C151 N25 Zn4 128.2(9) . . ?
C155 N25 Zn4 111.7(9) . . ?
N25 C151 C152 120.0 . . ?
N25 C151 H151 120.0 . . ?
C152 C151 H151 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 C152 120.4(4) . 2_655 ?
C151 C152 C152 119.5(5) . 2_655 ?
C152 C153 C154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C154 C155 N25 120.0 . . ?
C154 C155 C156 130.9(15) . . ?
N25 C155 C156 109.0(15) . . ?
N26 C156 C155 130(2) . . ?
N26 C156 H156 115.2 . . ?
C155 C156 H156 115.2 . . ?
C171 N21 C175 120.0 . . ?
C171 N21 Zn2 129.8(8) . . ?
C175 N21 Zn2 110.1(8) . . ?
C172 C171 N21 120.0 . . ?
C172 C171 H171 120.0 . . ?
N21 C171 H171 120.0 . . ?
C192 C172 C171 119.3(17) 2_655 . ?
C192 C172 C173 120.3(18) 2_655 . ?
C171 C172 C173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 H173 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C175 N21 120.0 . . ?
C174 C175 C176 122.9(14) . . ?
N21 C175 C176 116.5(15) . . ?
N22 C176 C175 123(2) . . ?
N22 C176 H176 118.4 . . ?
C175 C176 H176 118.4 . . ?
C178 C177 C182 119.4 . . ?
C178 C177 N22 120.9(19) . . ?
C182 C177 N22 119.5(19) . . ?
C179 C178 C177 120.1 . . ?
C179 C178 H178 119.9 . . ?
C177 C178 H178 119.9 . . ?
C178 C179 C180 121.1 . . ?
C178 C179 H179 119.5 . . ?
C180 C179 H179 119.5 . . ?
C181 C180 C179 118.1 . . ?
C181 C180 C183 120.9 . . ?
C179 C180 C183 120.9 . . ?
C182 C181 C180 121.1 . . ?
C182 C181 H181 119.5 . . ?
C180 C181 H181 119.5 . . ?
C181 C182 C177 120.1 . . ?
C181 C182 H182 119.9 . . ?
C177 C182 H182 119.9 . . ?
C180 C183 H18A 109.5 . . ?
C180 C183 H18B 109.5 . . ?
H18A C183 H18B 109.5 . . ?
C180 C183 H18C 109.5 . . ?
H18A C183 H18C 109.5 . . ?
H18B C183 H18C 109.5 . . ?
C191 N29 C195 120.0 . . ?
C191 N29 Zn1 127.7(8) . . ?
C195 N29 Zn1 112.3(8) . . ?
N29 C191 C192 120.0 . . ?
N29 C191 H191 120.0 . . ?
C192 C191 H191 120.0 . . ?
C172 C192 C193 123(2) 2_655 . ?
C172 C192 C191 117(2) 2_655 . ?
C193 C192 C191 120.0 . . ?
C194 C193 C192 120.0 . . ?
C194 C193 H193 120.0 . . ?
C192 C193 H193 120.0 . . ?
C193 C194 C195 120.0 . . ?
C193 C194 H194 120.0 . . ?
C195 C194 H194 120.0 . . ?
C194 C195 N29 120.0 . . ?
C194 C195 C196 124.2(13) . . ?
N29 C195 C196 115.6(13) . . ?
N30 C196 C195 121.5(19) . . ?
N30 C196 H196 119.3 . . ?
C195 C196 H196 119.3 . . ?
C202 C197 C198 119.4 . . ?
C202 C197 N30 122.6(14) . . ?
C198 C197 N30 117.9(14) . . ?
C199 C198 C197 120.1 . . ?
C199 C198 H198 119.9 . . ?
C197 C198 H198 119.9 . . ?
C198 C199 C200 121.1 . . ?
C198 C199 H199 119.5 . . ?
C200 C199 H199 119.5 . . ?
C201 C200 C199 118.1 . . ?
C201 C200 C203 120.9 . . ?
C199 C200 C203 120.9 . . ?
C202 C201 C200 121.1 . . ?
C202 C201 H201 119.5 . . ?
C200 C201 H201 119.5 . . ?
C197 C202 C201 120.1 . . ?
C197 C202 H202 119.9 . . ?
C201 C202 H202 119.9 . . ?
C200 C203 H20A 109.5 . . ?
C200 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C200 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C231 N27 C235 120.0 . . ?
C231 N27 Zn5 128.3(9) . . ?
C235 N27 Zn5 111.6(9) . . ?
N27 C231 C232 120.0 . . ?
N27 C231 H231 120.0 . . ?
C232 C231 H231 120.0 . . ?
C231 C232 C233 120.0 . . ?
C231 C232 C252 118.0(15) . 2_655 ?
C233 C232 C252 121.8(16) . 2_655 ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C233 C234 C235 120.0 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C234 C235 N27 120.0 . . ?
C234 C235 C236 122.8(15) . . ?
N27 C235 C236 117.1(15) . . ?
N28 C236 C235 120(2) . . ?
N28 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
C251 N23 C255 120.0 . . ?
C251 N23 Zn3 128.6(8) . . ?
C255 N23 Zn3 111.4(8) . . ?
N23 C251 C252 120.0 . . ?
N23 C251 H251 120.0 . . ?
C252 C251 H251 120.0 . . ?
C253 C252 C251 120.0 . . ?
C253 C252 C232 123.3(18) . 2_655 ?
C251 C252 C232 116.7(18) . 2_655 ?
C254 C253 C252 120.0 . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 120.0 . . ?
C253 C254 H254 120.0 . . ?
C255 C254 H254 120.0 . . ?
C254 C255 N23 120.0 . . ?
C254 C255 C256 125.6(13) . . ?
N23 C255 C256 114.3(13) . . ?
N24 C256 C255 124(2) . . ?
N24 C256 H256 118.1 . . ?
C255 C256 H256 118.1 . . ?
N24 C257 C258 125.6(6) . . ?
N24 C257 C262 114.9(6) . . ?
C258 C257 C262 119.4 . . ?
C259 C258 C257 120.1 . . ?
C259 C258 H258 119.9 . . ?
C257 C258 H258 119.9 . . ?
C258 C259 C260 121.1 . . ?
C258 C259 H259 119.4 . . ?
C260 C259 H259 119.4 . . ?
C259 C260 C261 118.1 . . ?
C259 C260 C263 121.0 . . ?
C261 C260 C263 120.9 . . ?
C262 C261 C260 121.1 . . ?
C262 C261 H261 119.5 . . ?
C260 C261 H261 119.5 . . ?
C261 C262 C257 120.1 . . ?
C261 C262 H262 119.9 . . ?
C257 C262 H262 119.9 . . ?
C260 C263 H26D 109.5 . . ?
C260 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C260 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C86 C81 C82 119.4 . . ?
C86 C81 N13 125.4(7) . . ?
C82 C81 N13 114.2(7) . . ?
C83 C82 C81 120.1 . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 121.1 . . ?
C82 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
C85 C84 C83 118.1 . . ?
C85 C84 C87 121.0 . . ?
C83 C84 C87 120.9 . . ?
C86 C85 C84 121.1 . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C81 120.1 . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
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 . . ?
C82' C81' C86' 119.5 . . ?
C82' C81' N13 117.1(9) . . ?
C86' C81' N13 123.1(9) . . ?
C81' C82' C83' 120.1 . . ?
C81' C82' H82' 119.9 . . ?
C83' C82' H82' 119.9 . . ?
C82' C83' C84' 121.1 . . ?
C82' C83' H83' 119.5 . . ?
C84' C83' H83' 119.5 . . ?
C85' C84' C83' 118.1 . . ?
C85' C84' C87' 120.9 . . ?
C83' C84' C87' 120.9 . . ?
C86' C85' C84' 121.1 . . ?
C86' C85' H85' 119.5 . . ?
C84' C85' H85' 119.5 . . ?
C85' C86' C81' 120.1 . . ?
C85' C86' H86' 119.9 . . ?
C81' C86' H86' 119.9 . . ?
C84' C87' H87D 109.5 . . ?
C84' C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
C84' C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
N26 C157 C158 120.38(14) . . ?
N26 C157 C162 120.10(14) . . ?
C158 C157 C162 119.4 . . ?
C157 C158 C159 120.1 . . ?
C157 C158 H158 119.9 . . ?
C159 C158 H158 119.9 . . ?
C158 C159 C160 121.1 . . ?
C158 C159 H159 119.5 . . ?
C160 C159 H159 119.5 . . ?
C159 C160 C161 118.1 . . ?
C159 C160 C163 120.9 . . ?
C161 C160 C163 120.9 . . ?
C162 C161 C160 121.1 . . ?
C162 C161 H161 119.5 . . ?
C160 C161 H161 119.5 . . ?
C161 C162 C157 120.1 . . ?
C161 C162 H162 119.9 . . ?
C157 C162 H162 119.9 . . ?
C160 C163 H16A 109.5 . . ?
C160 C163 H16B 109.5 . . ?
H16A C163 H16B 109.5 . . ?
C160 C163 H16C 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
N26 C457 C458 108.6(3) . . ?
N26 C457 C462 131.0(4) . . ?
C458 C457 C462 119.4 . . ?
C457 C458 C459 120.1 . . ?
C457 C458 H458 119.9 . . ?
C459 C458 H458 119.9 . . ?
C458 C459 C460 121.1 . . ?
C458 C459 H459 119.5 . . ?
C460 C459 H459 119.5 . . ?
C461 C460 C459 118.1 . . ?
C461 C460 C463 121.0 . . ?
C459 C460 C463 120.9 . . ?
C462 C461 C460 121.1 . . ?
C462 C461 H461 119.4 . . ?
C460 C461 H461 119.4 . . ?
C461 C462 C457 120.1 . . ?
C461 C462 H462 119.9 . . ?
C457 C462 H462 119.9 . . ?
C460 C463 H46A 109.5 . . ?
C460 C463 H46B 109.5 . . ?
H46A C463 H46B 109.5 . . ?
C460 C463 H46C 109.5 . . ?
H46A C463 H46C 109.5 . . ?
H46B C463 H46C 109.5 . . ?
C238 C237 C241 119.4 . . ?
C238 C237 N28 121.6(8) . . ?
C241 C237 N28 118.9(8) . . ?
C239 C238 C237 120.1 . . ?
C239 C238 H238 119.9 . . ?
C237 C238 H238 119.9 . . ?
C238 C239 C240 121.1 . . ?
C238 C239 H239 119.4 . . ?
C240 C239 H239 119.4 . . ?
C242 C240 C239 118.1 . . ?
C242 C240 C243 121.0 . . ?
C239 C240 C243 120.9 . . ?
C241 C242 C240 121.1 . . ?
C241 C242 H242 119.4 . . ?
C240 C242 H242 119.4 . . ?
C242 C241 C237 120.1 . . ?
C242 C241 H241 119.9 . . ?
C237 C241 H241 119.9 . . ?
C240 C243 H24A 109.5 . . ?
C240 C243 H24B 109.5 . . ?
H24A C243 H24B 109.5 . . ?
C240 C243 H24C 109.5 . . ?
H24A C243 H24C 109.5 . . ?
H24B C243 H24C 109.5 . . ?
C438 C437 C442 119.4 . . ?
C438 C437 N28 131.7(7) . . ?
C442 C437 N28 108.6(7) . . ?
C439 C438 C437 120.1 . . ?
C439 C438 H438 119.9 . . ?
C437 C438 H438 119.9 . . ?
C438 C439 C440 121.1 . . ?
C438 C439 H439 119.5 . . ?
C440 C439 H439 119.5 . . ?
C439 C440 C441 118.1 . . ?
C439 C440 C443 121.0 . . ?
C441 C440 C443 120.9 . . ?
C442 C441 C440 121.1 . . ?
C442 C441 H441 119.5 . . ?
C440 C441 H441 119.5 . . ?
C441 C442 C437 120.1 . . ?
C441 C442 H442 119.9 . . ?
C437 C442 H442 119.9 . . ?
C440 C443 H44A 109.5 . . ?
C440 C443 H44B 109.5 . . ?
H44A C443 H44B 109.5 . . ?
C440 C443 H44C 109.5 . . ?
H44A C443 H44C 109.5 . . ?
H44B C443 H44C 109.5 . . ?
O3 Cl1 O1 115.0(12) . . ?
O3 Cl1 O2 108.7(14) . . ?
O1 Cl1 O2 107.1(13) . . ?
O3 Cl1 O4 107.6(13) . . ?
O1 Cl1 O4 106.6(14) . . ?
O2 Cl1 O4 111.9(14) . . ?
O5' Cl2 O8' 133(4) . . ?
O5' Cl2 O6' 110(3) . . ?
O8' Cl2 O6' 104(4) . . ?
O8 Cl2 O6 121(3) . . ?
O8 Cl2 O5 90(3) . . ?
O6 Cl2 O5 114(2) . . ?
O8 Cl2 O7 112(2) . . ?
O6 Cl2 O7 106(2) . . ?
O5 Cl2 O7 113.4(16) . . ?
O5' Cl2 O7' 98(3) . . ?
O8' Cl2 O7' 93(4) . . ?
O6' Cl2 O7' 118(3) . . ?
O10 Cl3 O10 114.7(16) 2_655 . ?
O10 Cl3 O9 105.2(11) 2_655 2_655 ?
O10 Cl3 O9 109.7(11) . 2_655 ?
O10 Cl3 O9 109.7(11) 2_655 . ?
O10 Cl3 O9 105.2(11) . . ?
O9 Cl3 O9 113(2) 2_655 . ?
O11 Cl4 O12 111.7(16) . . ?
O11' Cl4 O12' 112(2) . . ?
O11 Cl4 O13 120.1(16) . . ?
O12 Cl4 O13 119.7(16) . . ?
O11' Cl4 O13' 118(2) . . ?
O12' Cl4 O13' 117(2) . . ?
O11' Cl4 O14 102(2) . . ?
O11 Cl4 O14 101.6(14) . . ?
O12 Cl4 O14 99.6(15) . . ?
O12' Cl4 O14 109(2) . . ?
O13 Cl4 O14 98.2(13) . . ?
O13' Cl4 O14 96.8(19) . . ?
O17' Cl5 O18' 114(3) . . ?
O17' Cl5 O16' 102(3) . . ?
O18' Cl5 O16' 107(2) . . ?
O15 Cl5 O18 107(3) . . ?
O17' Cl5 O15' 129(3) . . ?
O18' Cl5 O15' 105(3) . . ?
O16' Cl5 O15' 97(3) . . ?
O15 Cl5 O16 102(3) . . ?
O18 Cl5 O16 104(2) . . ?
O15 Cl5 O17 134(3) . . ?
O18 Cl5 O17 109(2) . . ?
O16 Cl5 O17 97(2) . . ?
O19 Cl6 O21 111(2) . . ?
O20' Cl6 O21' 107(3) . . ?
O20' Cl6 O19' 102(3) . . ?
O21' Cl6 O19' 120(3) . . ?
O19 Cl6 O22 105(2) . . ?
O21 Cl6 O22 99(2) . . ?
O20' Cl6 O22' 135(3) . . ?
O21' Cl6 O22' 95(3) . . ?
O19' Cl6 O22' 100(3) . . ?
O19 Cl6 O20 109(2) . . ?
O21 Cl6 O20 123(2) . . ?
O22 Cl6 O20 108(2) . . ?
O24 Cl7 O26' 107(2) . . ?
O24 Cl7 O25' 123(3) . . ?
O26' Cl7 O25' 114(3) . . ?
O24 Cl7 O23' 106(2) . . ?
O26' Cl7 O23' 92(2) . . ?
O25' Cl7 O23' 109(3) . . ?
O24 Cl7 O23 144(3) . . ?
O24 Cl7 O25 83(2) . . ?
O23 Cl7 O25 99(2) . . ?
O24 Cl7 O26 102(3) . . ?
O23 Cl7 O26 113(4) . . ?
O25 Cl7 O26 99(4) . . ?
O27 Cl8 O28 124(2) . . ?
O29' Cl8 O28' 104(3) . . ?
O29' Cl8 O27' 106(2) . . ?
O28' Cl8 O27' 123(3) . . ?
O27 Cl8 O30 108(2) . . ?
O28 Cl8 O30 117(2) . . ?
O29' Cl8 O30' 100(3) . . ?
O28' Cl8 O30' 118(3) . . ?
O27' Cl8 O30' 103(3) . . ?
O27 Cl8 O29 103(2) . . ?
O28 Cl8 O29 100(2) . . ?
O30 Cl8 O29 101(2) . . ?
Br1' Br1 Br1' 152(4) 2_655 . ?
Br1 Br1' Br1' 14(2) . 2_655 ?

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
C8 N2 C1 C6 142.6(17) . . . . ?
Zn3 N2 C1 C6 -59.1(17) . . . . ?
C8 N2 C1 C2 -46(2) . . . . ?
Zn3 N2 C1 C2 111.8(13) . . . . ?
N2 C1 C2 C3 -171.0(14) . . . . ?
C6 C1 C2 C3 -0.1 . . . . ?
C1 C2 C3 C4 -0.1 . . . . ?
C2 C3 C4 C5 0.3 . . . . ?
C2 C3 C4 C7 -178.5 . . . . ?
C3 C4 C5 C6 -0.3 . . . . ?
C7 C4 C5 C6 178.5 . . . . ?
C4 C5 C6 C1 0.1 . . . . ?
N2 C1 C6 C5 171.2(14) . . . . ?
C2 C1 C6 C5 0.1 . . . . ?
C1 N2 C8 C9 178.6(17) . . . . ?
Zn3 N2 C8 C9 17(2) . . . . ?
N2 C8 C9 N3 -8(3) . . . . ?
N2 C8 C9 C10 170.0(16) . . . . ?
C13 N3 C9 C8 177.8(14) . . . . ?
Zn3 N3 C9 C8 -7.2(13) . . . . ?
C13 N3 C9 C10 0.0 . . . . ?
Zn3 N3 C9 C10 175.0(7) . . . . ?
C8 C9 C10 C11 -177.7(15) . . . . ?
N3 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C15 177.2(13) . . . . ?
C11 C12 C13 N3 0.0 . . . . ?
C15 C12 C13 N3 -177.3(12) . . . . ?
C9 N3 C13 C12 0.0 . . . . ?
Zn3 N3 C13 C12 -174.2(8) . . . . ?
C18 N4 C14 C15 0.0 . . . . ?
Zn4 N4 C14 C15 -161.6(9) . . . . ?
N4 C14 C15 C16 0.0 . . . . ?
N4 C14 C15 C12 -177.9(13) . . . . ?
C11 C12 C15 C14 -133.7(8) . . . . ?
C13 C12 C15 C14 43.5(13) . . . . ?
C11 C12 C15 C16 48.3(13) . . . . ?
C13 C12 C15 C16 -134.5(8) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C12 C15 C16 C17 178.0(13) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 N4 0.0 . . . . ?
C16 C17 C18 C19 179.8(16) . . . . ?
C14 N4 C18 C17 0.0 . . . . ?
Zn4 N4 C18 C17 164.1(7) . . . . ?
C14 N4 C18 C19 -179.8(14) . . . . ?
Zn4 N4 C18 C19 -15.7(13) . . . . ?
C20 N5 C19 C18 172.0(15) . . . . ?
Zn4 N5 C19 C18 8(3) . . . . ?
C17 C18 C19 N5 -174.1(16) . . . . ?
N4 C18 C19 N5 6(3) . . . . ?
C19 N5 C20 C21 -43(2) . . . . ?
Zn4 N5 C20 C21 118.5(13) . . . . ?
C19 N5 C20 C25 146.1(16) . . . . ?
Zn4 N5 C20 C25 -52.1(16) . . . . ?
N5 C20 C21 C22 -170.4(11) . . . . ?
C25 C20 C21 C22 -0.1 . . . . ?
C20 C21 C22 C23 -0.1 . . . . ?
C21 C22 C23 C24 0.3 . . . . ?
C21 C22 C23 C26 -178.5 . . . . ?
C22 C23 C24 C25 -0.3 . . . . ?
C26 C23 C24 C25 178.5 . . . . ?
C23 C24 C25 C20 0.1 . . . . ?
N5 C20 C25 C24 171.1(10) . . . . ?
C21 C20 C25 C24 0.1 . . . . ?
C38 N6 C31 C36 -43(2) . . . . ?
Zn4 N6 C31 C36 122.4(11) . . . . ?
C38 N6 C31 C32 142.5(15) . . . . ?
Zn4 N6 C31 C32 -52.5(14) . . . . ?
C36 C31 C32 C33 -0.1 . . . . ?
N6 C31 C32 C33 174.8(10) . . . . ?
C31 C32 C33 C34 -0.1 . . . . ?
C32 C33 C34 C35 0.3 . . . . ?
C32 C33 C34 C37 -178.5 . . . . ?
C33 C34 C35 C36 -0.3 . . . . ?
C37 C34 C35 C36 178.5 . . . . ?
C32 C31 C36 C35 0.1 . . . . ?
N6 C31 C36 C35 -174.8(10) . . . . ?
C34 C35 C36 C31 0.1 . . . . ?
C31 N6 C38 C39 -178.7(14) . . . . ?
Zn4 N6 C38 C39 14(2) . . . . ?
C43 N7 C39 C40 0.0 . . . . ?
Zn4 N7 C39 C40 173.4(7) . . . . ?
C43 N7 C39 C38 177.8(13) . . . . ?
Zn4 N7 C39 C38 -8.8(12) . . . . ?
N6 C38 C39 C40 173.5(15) . . . . ?
N6 C38 C39 N7 -4(2) . . . . ?
N7 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 -177.6(14) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C45 178.9(13) . . . . ?
C41 C42 C43 N7 0.0 . . . . ?
C45 C42 C43 N7 -179.0(12) . . . . ?
C39 N7 C43 C42 0.0 . . . . ?
Zn4 N7 C43 C42 -172.4(8) . . . . ?
C48 N8 C44 C45 0.0 . . . . ?
Zn5 N8 C44 C45 -164.8(8) . . . . ?
N8 C44 C45 C46 0.0 . . . . ?
N8 C44 C45 C42 176.3(12) . . . . ?
C43 C42 C45 C46 -135.6(8) . . . . ?
C41 C42 C45 C46 45.4(13) . . . . ?
C43 C42 C45 C44 48.1(11) . . . . ?
C41 C42 C45 C44 -130.8(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C42 C45 C46 C47 -176.2(12) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 0.0 . . . . ?
C46 C47 C48 C49 177.1(14) . . . . ?
C44 N8 C48 C47 0.0 . . . . ?
Zn5 N8 C48 C47 167.2(7) . . . . ?
C44 N8 C48 C49 -177.2(14) . . . . ?
Zn5 N8 C48 C49 -10.0(12) . . . . ?
C50 N9 C49 C48 174.3(13) . . . . ?
Zn5 N9 C49 C48 15(2) . . . . ?
C47 C48 C49 N9 179.6(14) . . . . ?
N8 C48 C49 N9 -3(2) . . . . ?
C49 N9 C50 C55 148.0(14) . . . . ?
Zn5 N9 C50 C55 -54.3(11) . . . . ?
C49 N9 C50 C51 -43.6(19) . . . . ?
Zn5 N9 C50 C51 114.1(10) . . . . ?
C55 C50 C51 C52 -0.1 . . . . ?
N9 C50 C51 C52 -168.7(9) . . . . ?
C50 C51 C52 C53 -0.1 . . . . ?
C51 C52 C53 C54 0.3 . . . . ?
C51 C52 C53 C56 -178.5 . . . . ?
C52 C53 C54 C55 -0.3 . . . . ?
C56 C53 C54 C55 178.5 . . . . ?
C51 C50 C55 C54 0.1 . . . . ?
N9 C50 C55 C54 168.4(9) . . . . ?
C53 C54 C55 C50 0.1 . . . . ?
C69 N10 C61 C66 147.8(13) . . . . ?
Zn5 N10 C61 C66 -55.8(12) . . . . ?
C69 N10 C61 C62 -38(2) . . . . ?
Zn5 N10 C61 C62 118.2(10) . . . . ?
C66 C61 C62 C63 -0.1 . . . . ?
N10 C61 C62 C63 -173.9(10) . . . . ?
C61 C62 C63 C64 -0.1 . . . . ?
C62 C63 C64 C65 0.3 . . . . ?
C62 C63 C64 C67 -178.5 . . . . ?
C63 C64 C65 C66 -0.3 . . . . ?
C67 C64 C65 C66 178.5 . . . . ?
C64 C65 C66 C61 0.1 . . . . ?
C62 C61 C66 C65 0.1 . . . . ?
N10 C61 C66 C65 174.3(9) . . . . ?
C61 N10 C69 C70 176.3(13) . . . . ?
Zn5 N10 C69 C70 16(2) . . . . ?
C74 N11 C70 C71 0.0 . . . . ?
Zn5 N11 C70 C71 169.9(7) . . . . ?
C74 N11 C70 C69 177.9(13) . . . . ?
Zn5 N11 C70 C69 -12.2(12) . . . . ?
N10 C69 C70 N11 -3(2) . . . . ?
N10 C69 C70 C71 174.3(13) . . . . ?
N11 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C72 -177.7(14) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C76 -177.2(12) . . . . ?
C72 C73 C74 N11 0.0 . . . . ?
C76 C73 C74 N11 177.3(12) . . . . ?
C70 N11 C74 C73 0.0 . . . . ?
Zn5 N11 C74 C73 -168.5(8) . . . . ?
C79 N12 C75 C76 0.0 . . . . ?
Zn1 N12 C75 C76 -167.5(8) . . . . ?
N12 C75 C76 C77 0.0 . . . . ?
N12 C75 C76 C73 177.6(12) . . . . ?
C72 C73 C76 C77 44.9(13) . . . . ?
C74 C73 C76 C77 -132.3(8) . . . . ?
C72 C73 C76 C75 -132.6(8) . . . . ?
C74 C73 C76 C75 50.2(11) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C73 C76 C77 C78 -177.4(12) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 N12 0.0 . . . . ?
C77 C78 C79 C80 178.7(14) . . . . ?
C75 N12 C79 C78 0.0 . . . . ?
Zn1 N12 C79 C78 169.7(7) . . . . ?
C75 N12 C79 C80 -178.7(14) . . . . ?
Zn1 N12 C79 C80 -9.0(12) . . . . ?
C81' N13 C80 C79 -174.2(15) . . . . ?
C81 N13 C80 C79 168.1(14) . . . . ?
Zn1 N13 C80 C79 10(2) . . . . ?
C78 C79 C80 N13 -179.8(15) . . . . ?
N12 C79 C80 N13 -1(2) . . . . ?
C100 N14 C91 C96 139.6(15) . . . . ?
Zn1 N14 C91 C96 -56.0(15) . . . . ?
C100 N14 C91 C92 -47(2) . . . . ?
Zn1 N14 C91 C92 117.7(11) . . . . ?
C96 C91 C92 C93 -0.1 . . . . ?
N14 C91 C92 C93 -173.7(13) . . . . ?
C91 C92 C93 C94 -0.1 . . . . ?
C92 C93 C94 C95 0.3 . . . . ?
C92 C93 C94 C97 -178.5 . . . . ?
C93 C94 C95 C96 -0.3 . . . . ?
C97 C94 C95 C96 178.5 . . . . ?
C94 C95 C96 C91 0.1 . . . . ?
C92 C91 C96 C95 0.1 . . . . ?
N14 C91 C96 C95 174.0(12) . . . . ?
C91 N14 C100 C101 175.1(14) . . . . ?
Zn1 N14 C100 C101 9(2) . . . . ?
C105 N15 C101 C102 0.0 . . . . ?
Zn1 N15 C101 C102 175.3(7) . . . . ?
C105 N15 C101 C100 173.2(13) . . . . ?
Zn1 N15 C101 C100 -11.5(12) . . . . ?
N14 C100 C101 N15 1(2) . . . . ?
N14 C100 C101 C102 174.3(14) . . . . ?
N15 C101 C102 C103 0.0 . . . . ?
C100 C101 C102 C103 -172.5(15) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C107 177.2(12) . . . . ?
C103 C104 C105 N15 0.0 . . . . ?
C107 C104 C105 N15 -177.3(12) . . . . ?
C101 N15 C105 C104 0.0 . . . . ?
Zn1 N15 C105 C104 -174.8(8) . . . . ?
C110 N18 C106 C107 0.0 . . . . ?
Zn2 N18 C106 C107 -158.1(8) . . . . ?
N18 C106 C107 C108 0.0 . . . . ?
N18 C106 C107 C104 -179.6(12) . . . . ?
C103 C104 C107 C108 47.9(12) . . . . ?
C105 C104 C107 C108 -134.9(8) . . . . ?
C103 C104 C107 C106 -132.5(8) . . . . ?
C105 C104 C107 C106 44.8(12) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C104 C107 C108 C109 179.6(12) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 N18 0.0 . . . . ?
C108 C109 C110 C111 -179.6(15) . . . . ?
C106 N18 C110 C109 0.0 . . . . ?
Zn2 N18 C110 C109 160.7(7) . . . . ?
C106 N18 C110 C111 179.6(14) . . . . ?
Zn2 N18 C110 C111 -19.7(12) . . . . ?
C112 N19 C111 C110 172.5(14) . . . . ?
Zn2 N19 C111 C110 10(2) . . . . ?
C109 C110 C111 N19 -174.2(14) . . . . ?
N18 C110 C111 N19 6(2) . . . . ?
C111 N19 C112 C117 -31(2) . . . . ?
Zn2 N19 C112 C117 128.9(9) . . . . ?
C111 N19 C112 C113 142.6(15) . . . . ?
Zn2 N19 C112 C113 -57.1(13) . . . . ?
C117 C112 C113 C114 -0.1 . . . . ?
N19 C112 C113 C114 -174.3(11) . . . . ?
C112 C113 C114 C115 -0.1 . . . . ?
C113 C114 C115 C116 0.3 . . . . ?
C113 C114 C115 C118 -178.5 . . . . ?
C114 C115 C116 C117 -0.3 . . . . ?
C118 C115 C116 C117 178.5 . . . . ?
C115 C116 C117 C112 0.1 . . . . ?
C113 C112 C117 C116 0.1 . . . . ?
N19 C112 C117 C116 174.1(11) . . . . ?
C128 N16 C121 C122 -40(2) . . . . ?
Zn3 N16 C121 C122 123.7(11) . . . . ?
C128 N16 C121 C126 141.1(17) . . . . ?
Zn3 N16 C121 C126 -54.8(14) . . . . ?
C126 C121 C122 C123 -0.1 . . . . ?
N16 C121 C122 C123 -178.6(9) . . . . ?
C121 C122 C123 C124 -0.1 . . . . ?
C122 C123 C124 C125 0.3 . . . . ?
C122 C123 C124 C127 -178.5 . . . . ?
C123 C124 C125 C126 -0.3 . . . . ?
C127 C124 C125 C126 178.5 . . . . ?
C124 C125 C126 C121 0.1 . . . . ?
C122 C121 C126 C125 0.1 . . . . ?
N16 C121 C126 C125 178.6(9) . . . . ?
C121 N16 C128 C129 174.0(15) . . . . ?
Zn3 N16 C128 C129 8(3) . . . . ?
C133 N1 C129 C130 0.0 . . . . ?
Zn3 N1 C129 C130 168.3(8) . . . . ?
C133 N1 C129 C128 177.1(15) . . . . ?
Zn3 N1 C129 C128 -14.6(14) . . . . ?
N16 C128 C129 C130 -178.3(16) . . . . ?
N16 C128 C129 N1 5(3) . . . . ?
N1 C129 C130 C131 0.0 . . . . ?
C128 C129 C130 C131 -176.8(17) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C130 C131 C132 C135 -179.4(14) . . . . ?
C131 C132 C133 N1 0.0 . . . . ?
C135 C132 C133 N1 179.5(13) . . . . ?
C129 N1 C133 C132 0.0 . . . . ?
Zn3 N1 C133 C132 -166.1(9) . . . . ?
C138 N17 C134 C135 0.0 . . . . ?
Zn2 N17 C134 C135 -170.2(8) . . . . ?
N17 C134 C135 C136 0.0 . . . . ?
N17 C134 C135 C132 178.9(13) . . . . ?
C131 C132 C135 C134 -137.5(9) . . . . ?
C133 C132 C135 C134 43.1(12) . . . . ?
C131 C132 C135 C136 41.4(15) . . . . ?
C133 C132 C135 C136 -138.1(9) . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C132 C135 C136 C137 -178.8(14) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 N17 0.0 . . . . ?
C136 C137 C138 C139 -178.2(16) . . . . ?
C134 N17 C138 C137 0.0 . . . . ?
Zn2 N17 C138 C137 171.0(7) . . . . ?
C134 N17 C138 C139 178.4(14) . . . . ?
Zn2 N17 C138 C139 -10.6(13) . . . . ?
C140 N20 C139 C138 177.9(15) . . . . ?
Zn2 N20 C139 C138 17(2) . . . . ?
C137 C138 C139 N20 173.0(14) . . . . ?
N17 C138 C139 N20 -5(2) . . . . ?
C139 N20 C140 C141 146.5(15) . . . . ?
Zn2 N20 C140 C141 -56.2(15) . . . . ?
C139 N20 C140 C145 -40(2) . . . . ?
Zn2 N20 C140 C145 116.9(11) . . . . ?
C145 C140 C141 C142 -0.1 . . . . ?
N20 C140 C141 C142 173.1(12) . . . . ?
C140 C141 C142 C143 -0.1 . . . . ?
C141 C142 C143 C144 0.3 . . . . ?
C141 C142 C143 C146 -178.5 . . . . ?
C142 C143 C144 C145 -0.3 . . . . ?
C146 C143 C144 C145 178.5 . . . . ?
C143 C144 C145 C140 0.1 . . . . ?
C141 C140 C145 C144 0.1 . . . . ?
N20 C140 C145 C144 -173.0(12) . . . . ?
C155 N25 C151 C152 0.0 . . . . ?
Zn4 N25 C151 C152 -177.0(8) . . . . ?
N25 C151 C152 C153 0.0 . . . . ?
N25 C151 C152 C152 -178(2) . . . 2_655 ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C152 C153 C154 178(2) 2_655 . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 N25 0.0 . . . . ?
C153 C154 C155 C156 -177.2(17) . . . . ?
C151 N25 C155 C154 0.0 . . . . ?
Zn4 N25 C155 C154 177.5(7) . . . . ?
C151 N25 C155 C156 177.8(13) . . . . ?
Zn4 N25 C155 C156 -4.8(12) . . . . ?
C157 N26 C156 C155 178.8(17) . . . . ?
C457 N26 C156 C155 -163.7(19) . . . . ?
Zn4 N26 C156 C155 12(3) . . . . ?
C154 C155 C156 N26 171.5(16) . . . . ?
N25 C155 C156 N26 -6(3) . . . . ?
C175 N21 C171 C172 0.0 . . . . ?
Zn2 N21 C171 C172 -176.5(8) . . . . ?
N21 C171 C172 C192 -173(2) . . . 2_655 ?
N21 C171 C172 C173 0.0 . . . . ?
C192 C172 C173 C174 172.7(19) 2_655 . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C175 0.0 . . . . ?
C173 C174 C175 N21 0.0 . . . . ?
C173 C174 C175 C176 -171.2(14) . . . . ?
C171 N21 C175 C174 0.0 . . . . ?
Zn2 N21 C175 C174 177.2(6) . . . . ?
C171 N21 C175 C176 171.8(13) . . . . ?
Zn2 N21 C175 C176 -11.0(12) . . . . ?
C177 N22 C176 C175 -170.4(19) . . . . ?
Zn2 N22 C176 C175 10(2) . . . . ?
C174 C175 C176 N22 172.2(15) . . . . ?
N21 C175 C176 N22 1(2) . . . . ?
C176 N22 C177 C178 -131.2(18) . . . . ?
Zn2 N22 C177 C178 49(2) . . . . ?
C176 N22 C177 C182 44(2) . . . . ?
Zn2 N22 C177 C182 -135.7(14) . . . . ?
C182 C177 C178 C179 -0.1 . . . . ?
N22 C177 C178 C179 175.5(17) . . . . ?
C177 C178 C179 C180 -0.1 . . . . ?
C178 C179 C180 C181 0.3 . . . . ?
C178 C179 C180 C183 -178.5 . . . . ?
C179 C180 C181 C182 -0.3 . . . . ?
C183 C180 C181 C182 178.5 . . . . ?
C180 C181 C182 C177 0.1 . . . . ?
C178 C177 C182 C181 0.1 . . . . ?
N22 C177 C182 C181 -175.6(17) . . . . ?
C195 N29 C191 C192 0.0 . . . . ?
Zn1 N29 C191 C192 -178.1(7) . . . . ?
N29 C191 C192 C172 -177.7(16) . . . 2_655 ?
N29 C191 C192 C193 0.0 . . . . ?
C172 C192 C193 C194 177.6(17) 2_655 . . . ?
C191 C192 C193 C194 0.0 . . . . ?
C192 C193 C194 C195 0.0 . . . . ?
C193 C194 C195 N29 0.0 . . . . ?
C193 C194 C195 C196 -173.9(13) . . . . ?
C191 N29 C195 C194 0.0 . . . . ?
Zn1 N29 C195 C194 178.3(6) . . . . ?
C191 N29 C195 C196 174.4(12) . . . . ?
Zn1 N29 C195 C196 -7.3(11) . . . . ?
C197 N30 C196 C195 175.2(14) . . . . ?
Zn1 N30 C196 C195 3(2) . . . . ?
C194 C195 C196 N30 176.8(13) . . . . ?
N29 C195 C196 N30 3(2) . . . . ?
C196 N30 C197 C202 -33(2) . . . . ?
Zn1 N30 C197 C202 137.5(10) . . . . ?
C196 N30 C197 C198 144.9(15) . . . . ?
Zn1 N30 C197 C198 -44.6(16) . . . . ?
C202 C197 C198 C199 -0.1 . . . . ?
N30 C197 C198 C199 -178.1(13) . . . . ?
C197 C198 C199 C200 -0.1 . . . . ?
C198 C199 C200 C201 0.3 . . . . ?
C198 C199 C200 C203 -178.5 . . . . ?
C199 C200 C201 C202 -0.3 . . . . ?
C203 C200 C201 C202 178.5 . . . . ?
C198 C197 C202 C201 0.1 . . . . ?
N30 C197 C202 C201 178.0(13) . . . . ?
C200 C201 C202 C197 0.1 . . . . ?
C235 N27 C231 C232 0.0 . . . . ?
Zn5 N27 C231 C232 -177.0(8) . . . . ?
N27 C231 C232 C233 0.0 . . . . ?
N27 C231 C232 C252 -175(3) . . . 2_655 ?
C231 C232 C233 C234 0.0 . . . . ?
C252 C232 C233 C234 175(3) 2_655 . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 N27 0.0 . . . . ?
C233 C234 C235 C236 -177.0(14) . . . . ?
C231 N27 C235 C234 0.0 . . . . ?
Zn5 N27 C235 C234 177.4(7) . . . . ?
C231 N27 C235 C236 177.2(13) . . . . ?
Zn5 N27 C235 C236 -5.4(12) . . . . ?
C237 N28 C236 C235 -174.8(13) . . . . ?
C437 N28 C236 C235 -178.9(13) . . . . ?
Zn5 N28 C236 C235 9(2) . . . . ?
C234 C235 C236 N28 174.1(14) . . . . ?
N27 C235 C236 N28 -3(2) . . . . ?
C255 N23 C251 C252 0.0 . . . . ?
Zn3 N23 C251 C252 -179.4(8) . . . . ?
N23 C251 C252 C253 0.0 . . . . ?
N23 C251 C252 C232 -179(3) . . . 2_655 ?
C251 C252 C253 C254 0.0 . . . . ?
C232 C252 C253 C254 179(3) 2_655 . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C253 C254 C255 N23 0.0 . . . . ?
C253 C254 C255 C256 -177.2(13) . . . . ?
C251 N23 C255 C254 0.0 . . . . ?
Zn3 N23 C255 C254 179.5(7) . . . . ?
C251 N23 C255 C256 177.5(12) . . . . ?
Zn3 N23 C255 C256 -3.0(11) . . . . ?
C257 N24 C256 C255 178.1(12) . . . . ?
Zn3 N24 C256 C255 0(2) . . . . ?
C254 C255 C256 N24 179.1(13) . . . . ?
N23 C255 C256 N24 2(2) . . . . ?
C256 N24 C257 C258 -134.9(13) . . . . ?
Zn3 N24 C257 C258 42.0(12) . . . . ?
C256 N24 C257 C262 44.8(15) . . . . ?
Zn3 N24 C257 C262 -138.3(9) . . . . ?
N24 C257 C258 C259 179.6(6) . . . . ?
C262 C257 C258 C259 -0.1 . . . . ?
C257 C258 C259 C260 -0.1 . . . . ?
C258 C259 C260 C261 0.3 . . . . ?
C258 C259 C260 C263 -178.5 . . . . ?
C259 C260 C261 C262 -0.3 . . . . ?
C263 C260 C261 C262 178.5 . . . . ?
C260 C261 C262 C257 0.1 . . . . ?
N24 C257 C262 C261 -179.6(5) . . . . ?
C258 C257 C262 C261 0.1 . . . . ?
C80 N13 C81 C86 160.2(14) . . . . ?
C81' N13 C81 C86 89.4(8) . . . . ?
Zn1 N13 C81 C86 -45.1(15) . . . . ?
C80 N13 C81 C82 -31(2) . . . . ?
C81' N13 C81 C82 -102.1(6) . . . . ?
Zn1 N13 C81 C82 123.5(9) . . . . ?
C86 C81 C82 C83 -0.1 . . . . ?
N13 C81 C82 C83 -169.4(9) . . . . ?
C81 C82 C83 C84 -0.1 . . . . ?
C82 C83 C84 C85 0.3 . . . . ?
C82 C83 C84 C87 -178.5 . . . . ?
C83 C84 C85 C86 -0.3 . . . . ?
C87 C84 C85 C86 178.5 . . . . ?
C84 C85 C86 C81 0.1 . . . . ?
C82 C81 C86 C85 0.1 . . . . ?
N13 C81 C86 C85 168.1(10) . . . . ?
C80 N13 C81' C82' -122.7(15) . . . . ?
C81 N13 C81' C82' -5.16(11) . . . . ?
Zn1 N13 C81' C82' 51.5(18) . . . . ?
C80 N13 C81' C86' 64.4(19) . . . . ?
C81 N13 C81' C86' -178.1(8) . . . . ?
Zn1 N13 C81' C86' -121.4(14) . . . . ?
C86' C81' C82' C83' -0.1 . . . . ?
N13 C81' C82' C83' -173.3(9) . . . . ?
C81' C82' C83' C84' -0.1 . . . . ?
C82' C83' C84' C85' 0.3 . . . . ?
C82' C83' C84' C87' -178.5 . . . . ?
C83' C84' C85' C86' -0.3 . . . . ?
C87' C84' C85' C86' 178.5 . . . . ?
C84' C85' C86' C81' 0.1 . . . . ?
C82' C81' C86' C85' 0.1 . . . . ?
N13 C81' C86' C85' 172.9(10) . . . . ?
C457 N26 C157 C158 142.2(3) . . . . ?
C156 N26 C157 C158 -136.7(12) . . . . ?
Zn4 N26 C157 C158 21.5(15) . . . . ?
C457 N26 C157 C162 -41.0(4) . . . . ?
C156 N26 C157 C162 40.1(15) . . . . ?
Zn4 N26 C157 C162 -161.7(9) . . . . ?
N26 C157 C158 C159 176.7(7) . . . . ?
C162 C157 C158 C159 -0.1 . . . . ?
C157 C158 C159 C160 -0.1 . . . . ?
C158 C159 C160 C161 0.3 . . . . ?
C158 C159 C160 C163 -178.5 . . . . ?
C159 C160 C161 C162 -0.3 . . . . ?
C163 C160 C161 C162 178.5 . . . . ?
C160 C161 C162 C157 0.1 . . . . ?
N26 C157 C162 C161 -176.7(7) . . . . ?
C158 C157 C162 C161 0.1 . . . . ?
C157 N26 C457 C458 -33.4(3) . . . . ?
C156 N26 C457 C458 -138.2(13) . . . . ?
Zn4 N26 C457 C458 48.8(16) . . . . ?
C157 N26 C457 C462 158.0(4) . . . . ?
C156 N26 C457 C462 53.1(16) . . . . ?
Zn4 N26 C457 C462 -119.9(11) . . . . ?
N26 C457 C458 C459 -170.3(6) . . . . ?
C462 C457 C458 C459 -0.1 . . . . ?
C457 C458 C459 C460 -0.1 . . . . ?
C458 C459 C460 C461 0.3 . . . . ?
C458 C459 C460 C463 -178.5 . . . . ?
C459 C460 C461 C462 -0.3 . . . . ?
C463 C460 C461 C462 178.5 . . . . ?
C460 C461 C462 C457 0.1 . . . . ?
N26 C457 C462 C461 167.7(7) . . . . ?
C458 C457 C462 C461 0.1 . . . . ?
C236 N28 C237 C238 -148.0(14) . . . . ?
C437 N28 C237 C238 14.58(14) . . . . ?
Zn5 N28 C237 C238 27.2(16) . . . . ?
C236 N28 C237 C241 29(2) . . . . ?
C437 N28 C237 C241 -168.5(9) . . . . ?
Zn5 N28 C237 C241 -155.8(7) . . . . ?
C241 C237 C238 C239 -0.1 . . . . ?
N28 C237 C238 C239 176.8(10) . . . . ?
C237 C238 C239 C240 -0.1 . . . . ?
C238 C239 C240 C242 0.3 . . . . ?
C238 C239 C240 C243 -178.5 . . . . ?
C239 C240 C242 C241 -0.3 . . . . ?
C243 C240 C242 C241 178.5 . . . . ?
C240 C242 C241 C237 0.1 . . . . ?
C238 C237 C241 C242 0.1 . . . . ?
N28 C237 C241 C242 -176.9(9) . . . . ?
C236 N28 C437 C438 -94.1(19) . . . . ?
C237 N28 C437 C438 -113.9(6) . . . . ?
Zn5 N28 C437 C438 77.3(12) . . . . ?
C236 N28 C437 C442 92(2) . . . . ?
C237 N28 C437 C442 71.8(7) . . . . ?
Zn5 N28 C437 C442 -96.9(8) . . . . ?
C442 C437 C438 C439 -0.1 . . . . ?
N28 C437 C438 C439 -173.8(9) . . . . ?
C437 C438 C439 C440 -0.1 . . . . ?
C438 C439 C440 C441 0.3 . . . . ?
C438 C439 C440 C443 -178.5 . . . . ?
C439 C440 C441 C442 -0.3 . . . . ?
C443 C440 C441 C442 178.5 . . . . ?
C440 C441 C442 C437 0.1 . . . . ?
C438 C437 C442 C441 0.1 . . . . ?
N28 C437 C442 C441 175.2(7) . . . . ?

_refine_diff_density_max         1.019
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-2



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile. diethyl ether'
