#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:02:18 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006902.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006902
loop_
_publ_author_name
'Argent, Stephen P.'
'Adams, Harry'
'Harding, Lindsay P.'
'Ward, Michael D.'
_publ_section_title
;
 A closed molecular cube and an open book: two different products from
 assembly of the same metal salt and bridging ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              542
_journal_page_last               544
_journal_paper_doi               10.1039/b515296h
_journal_year                    2006
_chemical_formula_moiety
'C288 H238 N72 Zn8, 20(C2 H3 N), 16(B F4), C3,'
_chemical_formula_sum            'C331 H302 B16 F64 N92 O2 Zn8'
_chemical_formula_weight         7512.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.286(3)
_cell_angle_beta                 105.450(3)
_cell_angle_gamma                107.424(3)
_cell_formula_units_Z            1
_cell_length_a                   19.440(3)
_cell_length_b                   21.855(4)
_cell_length_c                   23.828(4)
_cell_measurement_reflns_used    7287
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.611
_cell_measurement_theta_min      4.469
_cell_volume                     8566(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3223
_diffrn_reflns_av_sigmaI/netI    0.3277
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3844
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1538
_refine_ls_number_reflns         30121
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2651
_reflns_number_gt                10618
_reflns_number_total             30121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515296h.txt
_cod_data_source_block           imw156m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C638 C 0.8413(5) 0.5269(5) 0.6763(4) 0.041(2) Uiso 1 1 d . . .
H63A H 0.8513 0.5353 0.6399 0.049 Uiso 1 1 calc R . .
H63B H 0.8712 0.5002 0.6889 0.049 Uiso 1 1 calc R . .
C634 C 0.8727(5) 0.5968(5) 0.7308(4) 0.035(2) Uiso 1 1 d . . .
C538 C 0.4426(5) 0.6181(5) 0.7679(4) 0.039(2) Uiso 1 1 d . . .
H53A H 0.4316 0.5752 0.7323 0.046 Uiso 1 1 calc R . .
H53B H 0.4999 0.6453 0.7875 0.046 Uiso 1 1 calc R . .
Zn1 Zn 0.52075(6) 0.92217(6) 0.67608(5) 0.0331(3) Uani 1 1 d . . .
Zn2 Zn 0.73922(6) 0.54159(6) 0.28806(5) 0.0328(3) Uani 1 1 d . . .
Zn3 Zn 1.01248(6) 0.87330(6) 0.73123(5) 0.0339(3) Uani 1 1 d . . .
Zn4 Zn 0.23468(6) 0.58707(6) 0.23244(5) 0.0343(3) Uani 1 1 d . . .
N111 N 0.4817(5) 0.9486(4) 0.7561(3) 0.041(2) Uani 1 1 d . . .
C112 C 0.4935(5) 0.9146(5) 0.7937(4) 0.037(2) Uiso 1 1 d . . .
C113 C 0.4750(5) 0.9266(5) 0.8473(4) 0.037(2) Uiso 1 1 d . . .
H113 H 0.4815 0.9007 0.8729 0.045 Uiso 1 1 calc R . .
C114 C 0.4466(6) 0.9779(5) 0.8619(5) 0.049(3) Uiso 1 1 d . . .
H114 H 0.4342 0.9877 0.8985 0.059 Uiso 1 1 calc R . .
C115 C 0.4364(6) 1.0144(6) 0.8246(5) 0.050(3) Uiso 1 1 d . . .
H115 H 0.4172 1.0495 0.8349 0.060 Uiso 1 1 calc R . .
C116 C 0.4548(6) 0.9988(6) 0.7709(5) 0.049(3) Uiso 1 1 d . . .
H116 H 0.4482 1.0238 0.7445 0.059 Uiso 1 1 calc R . .
N121 N 0.5533(4) 0.8643(4) 0.7286(3) 0.034(2) Uani 1 1 d . . .
N122 N 0.5891(4) 0.8178(4) 0.7258(3) 0.035(2) Uani 1 1 d . . .
C123 C 0.5919(5) 0.7965(5) 0.7739(4) 0.040(2) Uiso 1 1 d . . .
H123 H 0.6154 0.7661 0.7827 0.048 Uiso 1 1 calc R . .
C124 C 0.5549(5) 0.8263(5) 0.8082(4) 0.040(2) Uiso 1 1 d . . .
H124 H 0.5466 0.8200 0.8441 0.047 Uiso 1 1 calc R . .
C125 C 0.5325(5) 0.8674(5) 0.7789(4) 0.033(2) Uiso 1 1 d . . .
C131 C 0.6347(5) 0.8132(5) 0.6867(4) 0.034(2) Uiso 1 1 d . . .
H13A H 0.6053 0.8112 0.6448 0.041 Uiso 1 1 calc R . .
H13B H 0.6433 0.7697 0.6799 0.041 Uiso 1 1 calc R . .
C132 C 0.7140(5) 0.8759(5) 0.7175(4) 0.032(2) Uiso 1 1 d . . .
C133 C 0.7589(5) 0.8866(5) 0.6800(4) 0.032(2) Uiso 1 1 d . . .
H133 H 0.7383 0.8559 0.6367 0.038 Uiso 1 1 calc R . .
C134 C 0.8301(5) 0.9391(5) 0.7045(4) 0.031(2) Uiso 1 1 d . . .
C135 C 0.8617(6) 0.9851(5) 0.7686(4) 0.044(3) Uiso 1 1 d . . .
H135 H 0.9118 1.0223 0.7865 0.053 Uiso 1 1 calc R . .
C136 C 0.8170(6) 0.9745(5) 0.8052(5) 0.045(3) Uiso 1 1 d . . .
H136 H 0.8371 1.0051 0.8483 0.055 Uiso 1 1 calc R . .
C137 C 0.7455(6) 0.9211(5) 0.7800(4) 0.042(2) Uiso 1 1 d . . .
H137 H 0.7167 0.9149 0.8060 0.050 Uiso 1 1 calc R . .
C138 C 0.8748(5) 0.9501(5) 0.6626(4) 0.039(2) Uiso 1 1 d . . .
H13C H 0.8699 0.9043 0.6352 0.047 Uiso 1 1 calc R . .
H13D H 0.8510 0.9706 0.6348 0.047 Uiso 1 1 calc R . .
N141 N 1.0073(4) 0.9710(4) 0.7283(3) 0.035(2) Uani 1 1 d . . .
N142 N 0.9566(4) 0.9951(4) 0.6975(3) 0.037(2) Uani 1 1 d . . .
C143 C 0.9935(6) 1.0644(5) 0.7143(4) 0.040(2) Uiso 1 1 d . . .
H143 H 0.9706 1.0922 0.6989 0.048 Uiso 1 1 calc R . .
C144 C 1.0681(6) 1.0887(6) 0.7561(5) 0.046(3) Uiso 1 1 d . . .
H144 H 1.1069 1.1350 0.7759 0.056 Uiso 1 1 calc R . .
C145 C 1.0735(6) 1.0282(5) 0.7631(4) 0.036(2) Uiso 1 1 d . . .
N151 N 1.1304(4) 0.9517(4) 0.7908(3) 0.035(2) Uani 1 1 d . . .
C152 C 1.1431(6) 1.0202(5) 0.8012(4) 0.037(2) Uiso 1 1 d . . .
C153 C 1.2091(6) 1.0767(6) 0.8449(5) 0.048(3) Uiso 1 1 d . . .
H153 H 1.2128 1.1227 0.8519 0.058 Uiso 1 1 calc R . .
C154 C 1.2713(6) 1.0649(6) 0.8792(5) 0.054(3) Uiso 1 1 d . . .
H154 H 1.3191 1.1023 0.9088 0.064 Uiso 1 1 calc R . .
C155 C 1.2591(6) 0.9953(5) 0.8676(5) 0.043(3) Uiso 1 1 d . . .
H155 H 1.2992 0.9851 0.8907 0.052 Uiso 1 1 calc R . .
C156 C 1.1907(5) 0.9412(5) 0.8235(4) 0.040(2) Uiso 1 1 d . . .
H156 H 1.1857 0.8948 0.8158 0.048 Uiso 1 1 calc R . .
N211 N 0.9808(5) 0.8835(4) 0.8121(4) 0.041(2) Uani 1 1 d . . .
C212 C 0.9067(5) 0.8448(5) 0.8003(4) 0.033(2) Uiso 1 1 d . . .
C213 C 0.8776(6) 0.8518(5) 0.8491(4) 0.040(2) Uiso 1 1 d . . .
H213 H 0.8246 0.8250 0.8402 0.047 Uiso 1 1 calc R . .
C214 C 0.9268(6) 0.8975(6) 0.9092(5) 0.053(3) Uiso 1 1 d . . .
H214 H 0.9083 0.9017 0.9425 0.063 Uiso 1 1 calc R . .
C215 C 1.0013(6) 0.9369(6) 0.9215(5) 0.053(3) Uiso 1 1 d . . .
H215 H 1.0353 0.9694 0.9633 0.064 Uiso 1 1 calc R . .
C216 C 1.0279(6) 0.9291(6) 0.8717(5) 0.047(3) Uiso 1 1 d . . .
H216 H 1.0805 0.9567 0.8803 0.057 Uiso 1 1 calc R . .
N221 N 0.8866(4) 0.8035(4) 0.6904(4) 0.0324(19) Uani 1 1 d . . .
N222 N 0.8277(5) 0.7537(4) 0.6349(4) 0.037(2) Uani 1 1 d . . .
C223 C 0.7672(6) 0.7183(5) 0.6452(4) 0.038(2) Uiso 1 1 d . . .
H223 H 0.7198 0.6818 0.6138 0.045 Uiso 1 1 calc R . .
C224 C 0.7849(6) 0.7438(5) 0.7089(4) 0.040(2) Uiso 1 1 d . . .
H224 H 0.7527 0.7284 0.7302 0.048 Uiso 1 1 calc R . .
C225 C 0.8591(5) 0.7962(5) 0.7362(4) 0.034(2) Uiso 1 1 d . . .
C231 C 0.8342(5) 0.7445(5) 0.5739(4) 0.035(2) Uiso 1 1 d . . .
H23A H 0.8638 0.7907 0.5751 0.042 Uiso 1 1 calc R . .
H23B H 0.7812 0.7255 0.5410 0.042 Uiso 1 1 calc R . .
C232 C 0.8738(5) 0.6967(5) 0.5550(4) 0.029(2) Uiso 1 1 d . . .
C233 C 0.8885(5) 0.6922(5) 0.4995(4) 0.029(2) Uiso 1 1 d . . .
H233 H 0.8735 0.7181 0.4761 0.034 Uiso 1 1 calc R . .
C234 C 0.9252(5) 0.6496(5) 0.4789(4) 0.034(2) Uiso 1 1 d . . .
C235 C 0.9469(5) 0.6123(5) 0.5133(4) 0.034(2) Uiso 1 1 d . . .
H235 H 0.9718 0.5833 0.4990 0.041 Uiso 1 1 calc R . .
C236 C 0.9333(5) 0.6162(5) 0.5679(4) 0.036(2) Uiso 1 1 d . . .
H236 H 0.9480 0.5898 0.5907 0.044 Uiso 1 1 calc R . .
C237 C 0.8972(5) 0.6600(5) 0.5891(4) 0.031(2) Uiso 1 1 d . . .
H237 H 0.8888 0.6643 0.6273 0.037 Uiso 1 1 calc R . .
C238 C 0.9444(5) 0.6463(5) 0.4210(4) 0.038(2) Uiso 1 1 d . . .
H23C H 1.0016 0.6696 0.4346 0.046 Uiso 1 1 calc R . .
H23D H 0.9279 0.5968 0.3939 0.046 Uiso 1 1 calc R . .
N241 N 0.8288(4) 0.6466(4) 0.3480(3) 0.0326(19) Uani 1 1 d . . .
N242 N 0.9074(5) 0.6786(4) 0.3835(3) 0.039(2) Uani 1 1 d . . .
C243 C 0.9384(7) 0.7446(6) 0.3865(5) 0.054(3) Uiso 1 1 d . . .
H243 H 0.9913 0.7768 0.4088 0.065 Uiso 1 1 calc R . .
C244 C 0.8790(6) 0.7556(6) 0.3515(5) 0.052(3) Uiso 1 1 d . . .
H244 H 0.8825 0.7968 0.3442 0.062 Uiso 1 1 calc R . .
C245 C 0.8129(6) 0.6953(5) 0.3287(4) 0.040(2) Uiso 1 1 d . . .
N251 N 0.6881(4) 0.6065(5) 0.2576(3) 0.039(2) Uani 1 1 d . . .
C252 C 0.7333(6) 0.6761(6) 0.2857(5) 0.043(3) Uiso 1 1 d . . .
C253 C 0.7055(6) 0.7252(6) 0.2733(5) 0.058(3) Uiso 1 1 d . . .
H253 H 0.7365 0.7739 0.2944 0.069 Uiso 1 1 calc R . .
C254 C 0.6305(7) 0.6987(6) 0.2288(5) 0.058(3) Uiso 1 1 d . . .
H254 H 0.6097 0.7304 0.2196 0.070 Uiso 1 1 calc R . .
C255 C 0.5868(6) 0.6317(6) 0.1988(5) 0.052(3) Uiso 1 1 d . . .
H255 H 0.5367 0.6159 0.1670 0.062 Uiso 1 1 calc R . .
C256 C 0.6143(6) 0.5833(6) 0.2137(4) 0.042(2) Uiso 1 1 d . . .
H256 H 0.5818 0.5348 0.1935 0.050 Uiso 1 1 calc R . .
N311 N 0.7951(4) 0.4866(4) 0.3284(3) 0.034(2) Uani 1 1 d . . .
C312 C 0.7839(5) 0.4769(5) 0.3794(4) 0.031(2) Uiso 1 1 d . . .
C313 C 0.8223(5) 0.4449(5) 0.4106(4) 0.040(2) Uiso 1 1 d . . .
H313 H 0.8134 0.4386 0.4463 0.047 Uiso 1 1 calc R . .
C314 C 0.8732(6) 0.4222(5) 0.3900(5) 0.047(3) Uiso 1 1 d . . .
H314 H 0.9000 0.4003 0.4114 0.056 Uiso 1 1 calc R . .
C315 C 0.8850(6) 0.4315(5) 0.3386(4) 0.041(2) Uiso 1 1 d . . .
H315 H 0.9210 0.4170 0.3244 0.049 Uiso 1 1 calc R . .
C316 C 0.8442(5) 0.4622(5) 0.3068(4) 0.038(2) Uiso 1 1 d . . .
H316 H 0.8505 0.4662 0.2697 0.045 Uiso 1 1 calc R . .
N321 N 0.6942(4) 0.5322(4) 0.3642(3) 0.0307(19) Uani 1 1 d . . .
N322 N 0.6526(4) 0.5562(4) 0.3969(3) 0.035(2) Uani 1 1 d . . .
C323 C 0.6623(5) 0.5422(5) 0.4489(4) 0.036(2) Uiso 1 1 d . . .
H323 H 0.6385 0.5531 0.4781 0.043 Uiso 1 1 calc R . .
C324 C 0.7133(5) 0.5088(5) 0.4529(4) 0.034(2) Uiso 1 1 d . . .
H324 H 0.7317 0.4924 0.4844 0.040 Uiso 1 1 calc R . .
C325 C 0.7307(5) 0.5053(5) 0.3987(4) 0.032(2) Uiso 1 1 d . . .
C331 C 0.5990(5) 0.5863(5) 0.3726(4) 0.031(2) Uiso 1 1 d . . .
H33A H 0.6229 0.6160 0.3524 0.038 Uiso 1 1 calc R . .
H33B H 0.5927 0.6167 0.4087 0.038 Uiso 1 1 calc R . .
C332 C 0.5194(5) 0.5330(5) 0.3253(4) 0.027(2) Uiso 1 1 d . . .
C333 C 0.4821(5) 0.5451(5) 0.2743(4) 0.030(2) Uiso 1 1 d . . .
H333 H 0.5072 0.5867 0.2695 0.036 Uiso 1 1 calc R . .
C334 C 0.4074(5) 0.4971(5) 0.2291(4) 0.031(2) Uiso 1 1 d . . .
C335 C 0.3721(5) 0.4362(5) 0.2354(4) 0.037(2) Uiso 1 1 d . . .
H335 H 0.3235 0.4019 0.2039 0.044 Uiso 1 1 calc R . .
C336 C 0.4077(5) 0.4250(5) 0.2877(4) 0.040(2) Uiso 1 1 d . . .
H336 H 0.3817 0.3841 0.2932 0.047 Uiso 1 1 calc R . .
C337 C 0.4817(5) 0.4732(5) 0.3330(4) 0.033(2) Uiso 1 1 d . . .
H337 H 0.5057 0.4648 0.3687 0.040 Uiso 1 1 calc R . .
C338 C 0.3732(5) 0.5138(5) 0.1734(4) 0.036(2) Uiso 1 1 d . . .
H33C H 0.3874 0.5647 0.1884 0.043 Uiso 1 1 calc R . .
H33D H 0.3974 0.5018 0.1425 0.043 Uiso 1 1 calc R . .
N341 N 0.2390(4) 0.4965(4) 0.1670(3) 0.038(2) Uani 1 1 d . . .
N342 N 0.2887(4) 0.4778(4) 0.1408(3) 0.037(2) Uani 1 1 d . . .
C343 C 0.2484(6) 0.4225(5) 0.0836(5) 0.041(2) Uiso 1 1 d . . .
H343 H 0.2703 0.4009 0.0570 0.049 Uiso 1 1 calc R . .
C344 C 0.1699(6) 0.4039(5) 0.0718(4) 0.041(2) Uiso 1 1 d . . .
H344 H 0.1270 0.3673 0.0359 0.049 Uiso 1 1 calc R . .
C345 C 0.1674(5) 0.4514(5) 0.1249(4) 0.026(2) Uiso 1 1 d . . .
N351 N 0.1171(4) 0.5135(4) 0.1907(3) 0.034(2) Uani 1 1 d . . .
C352 C 0.0993(5) 0.4546(5) 0.1393(4) 0.030(2) Uiso 1 1 d . . .
C353 C 0.0254(5) 0.4034(5) 0.1066(4) 0.039(2) Uiso 1 1 d . . .
H353 H 0.0152 0.3634 0.0715 0.046 Uiso 1 1 calc R . .
C354 C -0.0348(6) 0.4106(5) 0.1255(4) 0.038(2) Uiso 1 1 d . . .
H354 H -0.0865 0.3757 0.1039 0.045 Uiso 1 1 calc R . .
C355 C -0.0167(6) 0.4706(5) 0.1770(4) 0.041(2) Uiso 1 1 d . . .
H355 H -0.0565 0.4770 0.1908 0.049 Uiso 1 1 calc R . .
C356 C 0.0561(5) 0.5191(5) 0.2071(4) 0.035(2) Uiso 1 1 d . . .
H356 H 0.0663 0.5596 0.2417 0.042 Uiso 1 1 calc R . .
N411 N 0.2116(4) 0.6228(4) 0.1545(3) 0.035(2) Uani 1 1 d . . .
C412 C 0.1726(5) 0.6651(5) 0.1587(4) 0.032(2) Uiso 1 1 d . . .
C413 C 0.1492(5) 0.6885(5) 0.1116(4) 0.037(2) Uiso 1 1 d . . .
H413 H 0.1213 0.7174 0.1158 0.045 Uiso 1 1 calc R . .
C414 C 0.1665(5) 0.6699(5) 0.0589(4) 0.043(3) Uiso 1 1 d . . .
H414 H 0.1514 0.6860 0.0264 0.052 Uiso 1 1 calc R . .
C415 C 0.2071(5) 0.6261(5) 0.0540(4) 0.042(2) Uiso 1 1 d . . .
H415 H 0.2199 0.6118 0.0181 0.050 Uiso 1 1 calc R . .
C416 C 0.2278(5) 0.6047(5) 0.1025(4) 0.039(2) Uiso 1 1 d . . .
H416 H 0.2552 0.5753 0.0990 0.047 Uiso 1 1 calc R . .
N421 N 0.1984(4) 0.6723(4) 0.2660(3) 0.035(2) Uani 1 1 d . . .
N422 N 0.1762(4) 0.6976(4) 0.3140(3) 0.037(2) Uani 1 1 d . . .
C423 C 0.1253(6) 0.7268(5) 0.2964(4) 0.042(2) Uiso 1 1 d . . .
H423 H 0.1030 0.7491 0.3222 0.051 Uiso 1 1 calc R . .
C424 C 0.1122(6) 0.7180(5) 0.2342(4) 0.041(2) Uiso 1 1 d . . .
H424 H 0.0786 0.7317 0.2084 0.050 Uiso 1 1 calc R . .
C425 C 0.1593(5) 0.6844(5) 0.2172(4) 0.032(2) Uiso 1 1 d . . .
C431 C 0.2200(5) 0.7074(5) 0.3781(4) 0.041(2) Uiso 1 1 d . . .
H43A H 0.2282 0.6646 0.3771 0.049 Uiso 1 1 calc R . .
H43B H 0.1889 0.7145 0.4042 0.049 Uiso 1 1 calc R . .
C432 C 0.2980(5) 0.7686(5) 0.4084(4) 0.032(2) Uiso 1 1 d . . .
C433 C 0.3636(5) 0.7629(5) 0.4438(4) 0.032(2) Uiso 1 1 d . . .
H433 H 0.3588 0.7193 0.4463 0.038 Uiso 1 1 calc R . .
C434 C 0.4351(5) 0.8183(5) 0.4752(4) 0.028(2) Uiso 1 1 d . . .
C435 C 0.4443(6) 0.8830(5) 0.4724(4) 0.037(2) Uiso 1 1 d . . .
H435 H 0.4931 0.9219 0.4949 0.045 Uiso 1 1 calc R . .
C436 C 0.3791(5) 0.8887(5) 0.4353(4) 0.041(2) Uiso 1 1 d . . .
H436 H 0.3843 0.9319 0.4316 0.050 Uiso 1 1 calc R . .
C437 C 0.3080(5) 0.8334(5) 0.4044(4) 0.037(2) Uiso 1 1 d . . .
H437 H 0.2647 0.8388 0.3797 0.044 Uiso 1 1 calc R . .
C438 C 0.5043(5) 0.8080(5) 0.5148(4) 0.038(2) Uiso 1 1 d . . .
H43C H 0.4878 0.7856 0.5425 0.046 Uiso 1 1 calc R . .
H43D H 0.5184 0.7761 0.4860 0.046 Uiso 1 1 calc R . .
N441 N 0.5824(4) 0.9143(4) 0.6115(3) 0.0316(19) Uani 1 1 d . . .
N442 N 0.5726(4) 0.8724(4) 0.5536(3) 0.035(2) Uani 1 1 d . . .
C443 C 0.6324(5) 0.9033(5) 0.5377(4) 0.037(2) Uiso 1 1 d . . .
H443 H 0.6379 0.8845 0.4989 0.044 Uiso 1 1 calc R . .
C444 C 0.6822(5) 0.9643(5) 0.5853(4) 0.035(2) Uiso 1 1 d . . .
H444 H 0.7291 0.9965 0.5874 0.042 Uiso 1 1 calc R . .
C445 C 0.6494(5) 0.9700(5) 0.6313(4) 0.031(2) Uiso 1 1 d . . .
N451 N 0.6320(4) 1.0096(4) 0.7279(3) 0.037(2) Uani 1 1 d . . .
C452 C 0.6790(5) 1.0223(5) 0.6953(4) 0.036(2) Uiso 1 1 d . . .
C453 C 0.7508(6) 1.0760(5) 0.7213(5) 0.047(3) Uiso 1 1 d . . .
H453 H 0.7808 1.0831 0.6963 0.056 Uiso 1 1 calc R . .
C454 C 0.7801(7) 1.1204(6) 0.7850(5) 0.058(3) Uiso 1 1 d . . .
H454 H 0.8302 1.1578 0.8042 0.069 Uiso 1 1 calc R . .
C455 C 0.7335(6) 1.1083(6) 0.8196(5) 0.057(3) Uiso 1 1 d . . .
H455 H 0.7513 1.1370 0.8631 0.068 Uiso 1 1 calc R . .
C456 C 0.6609(6) 1.0535(6) 0.7891(5) 0.052(3) Uiso 1 1 d . . .
H456 H 0.6291 1.0462 0.8129 0.062 Uiso 1 1 calc R . .
N511 N 0.4598(4) 0.9740(4) 0.6323(3) 0.038(2) Uani 1 1 d . . .
C512 C 0.3856(5) 0.9379(5) 0.5979(4) 0.030(2) Uiso 1 1 d . . .
C513 C 0.3344(6) 0.9670(5) 0.5725(4) 0.043(3) Uiso 1 1 d . . .
H513 H 0.2805 0.9396 0.5478 0.052 Uiso 1 1 calc R . .
C514 C 0.3681(6) 1.0375(6) 0.5861(5) 0.054(3) Uiso 1 1 d . . .
H514 H 0.3360 1.0593 0.5709 0.065 Uiso 1 1 calc R . .
C515 C 0.4433(6) 1.0756(6) 0.6194(5) 0.058(3) Uiso 1 1 d . . .
H515 H 0.4652 1.1237 0.6273 0.070 Uiso 1 1 calc R . .
C516 C 0.4909(6) 1.0430(6) 0.6434(5) 0.049(3) Uiso 1 1 d . . .
H516 H 0.5451 1.0698 0.6676 0.059 Uiso 1 1 calc R . .
N521 N 0.4060(4) 0.8369(4) 0.6103(3) 0.033(2) Uani 1 1 d . . .
N522 N 0.3545(5) 0.8628(6) 0.5847(4) 0.067(3) Uani 1 1 d . . .
C523 C 0.2813(6) 0.8089(6) 0.5484(5) 0.046(3) Uiso 1 1 d . . .
H523 H 0.2355 0.8124 0.5255 0.055 Uiso 1 1 calc R . .
C524 C 0.2886(6) 0.7502(6) 0.5522(4) 0.047(3) Uiso 1 1 d . . .
H524 H 0.2482 0.7046 0.5326 0.056 Uiso 1 1 calc R . .
C525 C 0.3628(5) 0.7681(4) 0.5887(4) 0.0184(18) Uiso 1 1 d . . .
C531 C 0.3951(5) 0.7228(5) 0.6081(4) 0.040(2) Uiso 1 1 d . . .
H531 H 0.4213 0.7008 0.5865 0.048 Uiso 1 1 calc R . .
C532 C 0.3840(5) 0.7131(5) 0.6657(4) 0.032(2) Uiso 1 1 d . . .
C533 C 0.4119(5) 0.6697(5) 0.6881(4) 0.034(2) Uiso 1 1 d . . .
H533 H 0.4365 0.6458 0.6662 0.041 Uiso 1 1 calc R . .
C534 C 0.4048(5) 0.6603(5) 0.7424(4) 0.038(2) Uiso 1 1 d . . .
C535 C 0.3658(5) 0.6951(5) 0.7731(5) 0.042(2) Uiso 1 1 d . . .
H535 H 0.3596 0.6894 0.8098 0.050 Uiso 1 1 calc R . .
C536 C 0.3371(6) 0.7368(5) 0.7497(4) 0.041(2) Uiso 1 1 d . . .
H536 H 0.3108 0.7594 0.7706 0.049 Uiso 1 1 calc R . .
C537 C 0.3453(5) 0.7471(5) 0.6966(4) 0.038(2) Uiso 1 1 d . . .
H537 H 0.3252 0.7764 0.6813 0.046 Uiso 1 1 calc R . .
N541 N 0.6560(5) 0.4524(4) 0.2050(4) 0.039(2) Uani 1 1 d . . .
N542 N 0.5842(5) 0.4013(4) 0.1853(4) 0.040(2) Uani 1 1 d . . .
C543 C 0.5521(6) 0.3652(6) 0.1214(5) 0.046(3) Uiso 1 1 d . . .
H543 H 0.5031 0.3268 0.0972 0.056 Uiso 1 1 calc R . .
C544 C 0.6052(5) 0.3958(5) 0.0994(5) 0.041(2) Uiso 1 1 d . . .
H544 H 0.5997 0.3831 0.0564 0.050 Uiso 1 1 calc R . .
C545 C 0.6676(5) 0.4481(5) 0.1504(4) 0.032(2) Uiso 1 1 d . . .
N551 N 0.7926(5) 0.5431(4) 0.2147(4) 0.037(2) Uani 1 1 d . . .
C552 C 0.7419(5) 0.4968(5) 0.1555(4) 0.032(2) Uiso 1 1 d . . .
C553 C 0.7592(6) 0.4977(5) 0.1029(5) 0.041(2) Uiso 1 1 d . . .
H553 H 0.7233 0.4658 0.0615 0.050 Uiso 1 1 calc R . .
C554 C 0.8299(6) 0.5462(5) 0.1121(5) 0.045(3) Uiso 1 1 d . . .
H554 H 0.8426 0.5478 0.0766 0.054 Uiso 1 1 calc R . .
C555 C 0.8820(6) 0.5921(6) 0.1712(5) 0.048(3) Uiso 1 1 d . . .
H555 H 0.9311 0.6249 0.1774 0.057 Uiso 1 1 calc R . .
C556 C 0.8609(6) 0.5893(5) 0.2232(5) 0.041(2) Uiso 1 1 d . . .
H556 H 0.8961 0.6211 0.2649 0.049 Uiso 1 1 calc R . .
N611 N 1.0355(4) 0.8526(4) 0.6458(3) 0.038(2) Uani 1 1 d . . .
C612 C 1.0733(5) 0.8090(5) 0.6386(4) 0.034(2) Uiso 1 1 d . . .
C613 C 1.0982(5) 0.7956(5) 0.5876(4) 0.035(2) Uiso 1 1 d . . .
H613 H 1.1242 0.7652 0.5824 0.042 Uiso 1 1 calc R . .
C614 C 1.0850(5) 0.8262(5) 0.5463(5) 0.042(2) Uiso 1 1 d . . .
H614 H 1.1016 0.8168 0.5119 0.050 Uiso 1 1 calc R . .
C615 C 1.0473(5) 0.8715(5) 0.5531(4) 0.041(2) Uiso 1 1 d . . .
H615 H 1.0381 0.8939 0.5247 0.049 Uiso 1 1 calc R . .
C616 C 1.0237(6) 0.8820(5) 0.6049(5) 0.046(3) Uiso 1 1 d . . .
H616 H 0.9976 0.9122 0.6107 0.055 Uiso 1 1 calc R . .
N621 N 1.0576(4) 0.7915(4) 0.7305(3) 0.034(2) Uani 1 1 d . . .
N622 N 1.0861(5) 0.7631(4) 0.7700(4) 0.042(2) Uani 1 1 d . . .
C623 C 1.1316(6) 0.7324(5) 0.7485(5) 0.047(3) Uiso 1 1 d . . .
H623 H 1.1562 0.7075 0.7671 0.057 Uiso 1 1 calc R . .
C624 C 1.1353(5) 0.7438(5) 0.6971(4) 0.039(2) Uiso 1 1 d . . .
H624 H 1.1638 0.7298 0.6730 0.046 Uiso 1 1 calc R . .
C625 C 1.0881(5) 0.7810(5) 0.6852(4) 0.028(2) Uiso 1 1 d . . .
C631 C 1.0617(5) 0.7591(5) 0.8218(4) 0.041(2) Uiso 1 1 d . . .
H63C H 1.0656 0.8056 0.8465 0.050 Uiso 1 1 calc R . .
H63D H 1.0982 0.7473 0.8501 0.050 Uiso 1 1 calc R . .
C632 C 0.9811(5) 0.7074(5) 0.8019(4) 0.035(2) Uiso 1 1 d . . .
C633 C 0.9465(6) 0.6434(5) 0.7490(4) 0.040(2) Uiso 1 1 d . . .
H633 H 0.9764 0.6326 0.7251 0.048 Uiso 1 1 calc R . .
C635 C 0.8272(5) 0.6125(5) 0.7651(4) 0.036(2) Uiso 1 1 d . . .
H635 H 0.7749 0.5809 0.7527 0.043 Uiso 1 1 calc R . .
C636 C 0.8600(6) 0.6750(5) 0.8174(5) 0.044(3) Uiso 1 1 d . . .
H636 H 0.8291 0.6863 0.8401 0.053 Uiso 1 1 calc R . .
C637 C 0.9354(6) 0.7205(5) 0.8370(5) 0.043(3) Uiso 1 1 d . . .
H637 H 0.9572 0.7614 0.8746 0.051 Uiso 1 1 calc R . .
N641 N 0.2678(4) 0.5607(4) 0.3180(3) 0.039(2) Uani 1 1 d . . .
N642 N 0.2407(5) 0.5158(4) 0.3448(3) 0.042(2) Uani 1 1 d . . .
C643 C 0.3002(6) 0.5159(5) 0.3899(5) 0.044(3) Uiso 1 1 d . . .
H643 H 0.2952 0.4880 0.4140 0.053 Uiso 1 1 calc R . .
C644 C 0.3683(6) 0.5627(5) 0.3950(5) 0.046(3) Uiso 1 1 d . . .
H644 H 0.4196 0.5747 0.4232 0.056 Uiso 1 1 calc R . .
C645 C 0.3457(5) 0.5895(5) 0.3488(4) 0.035(2) Uiso 1 1 d . . .
N651 N 0.3544(5) 0.6489(4) 0.2792(3) 0.041(2) Uani 1 1 d . . .
C652 C 0.3924(5) 0.6415(5) 0.3312(4) 0.033(2) Uiso 1 1 d . . .
C653 C 0.4722(6) 0.6795(5) 0.3648(5) 0.042(2) Uiso 1 1 d . . .
H653 H 0.4984 0.6735 0.4014 0.050 Uiso 1 1 calc R . .
C654 C 0.5129(6) 0.7259(5) 0.3443(5) 0.048(3) Uiso 1 1 d . . .
H654 H 0.5674 0.7524 0.3669 0.057 Uiso 1 1 calc R . .
C655 C 0.4748(6) 0.7339(5) 0.2911(5) 0.048(3) Uiso 1 1 d . . .
H655 H 0.5023 0.7649 0.2758 0.058 Uiso 1 1 calc R . .
C656 C 0.3949(6) 0.6954(5) 0.2605(5) 0.043(3) Uiso 1 1 d . . .
H656 H 0.3676 0.7020 0.2247 0.051 Uiso 1 1 calc R . .
B10 B 0.4689(8) 0.3687(7) 0.4474(6) 0.048(3) Uani 1 1 d D . .
F11 F 0.4109(7) 0.3544(6) 0.3920(5) 0.075(3) Uiso 0.617(11) 1 d PDU A 1
F11' F 0.4411(12) 0.3436(9) 0.3799(6) 0.073(5) Uiso 0.383(11) 1 d PDU A 2
F12 F 0.4787(5) 0.3122(4) 0.4544(4) 0.097(3) Uani 1 1 d . A .
F13 F 0.5376(4) 0.4206(4) 0.4611(4) 0.095(2) Uani 1 1 d . A .
F14 F 0.4499(7) 0.3939(6) 0.4996(5) 0.066(3) Uiso 0.617(11) 1 d PDU A 1
F14' F 0.4106(10) 0.3861(9) 0.4586(10) 0.074(4) Uiso 0.383(11) 1 d PDU A 2
B20 B 0.6001(7) 0.3875(8) 0.9307(6) 0.041(3) Uani 1 1 d . . .
F21 F 0.5768(4) 0.3477(3) 0.8662(3) 0.0617(18) Uani 1 1 d . . .
F22 F 0.6583(4) 0.4514(3) 0.9480(3) 0.0592(17) Uani 1 1 d . . .
F23 F 0.6269(4) 0.3522(3) 0.9654(3) 0.0593(18) Uani 1 1 d . . .
F24 F 0.5373(4) 0.3965(4) 0.9423(3) 0.075(2) Uani 1 1 d . . .
B30 B 0.8683(8) 0.1055(7) 0.5787(6) 0.046(3) Uani 1 1 d . . .
F31 F 0.8590(4) 0.1051(4) 0.6339(3) 0.067(2) Uani 1 1 d . . .
F32 F 0.8122(4) 0.0456(4) 0.5289(3) 0.076(2) Uani 1 1 d . . .
F33 F 0.8616(3) 0.1643(3) 0.5699(3) 0.0537(17) Uani 1 1 d . . .
F34 F 0.9414(3) 0.1074(3) 0.5821(3) 0.0581(17) Uani 1 1 d . . .
B40 B 0.8491(12) 0.1865(10) -0.0011(8) 0.082(5) Uani 1 1 d D . .
F41 F 0.8830(11) 0.1468(8) 0.0227(7) 0.092(4) Uiso 0.59(3) 1 d PDU B 1
F41' F 0.8535(15) 0.1398(10) 0.0299(9) 0.083(5) Uiso 0.41(3) 1 d PDU B 2
F42 F 0.8791(5) 0.1913(5) -0.0459(4) 0.122(3) Uani 1 1 d . B .
F43 F 0.7665(5) 0.1587(5) -0.0316(3) 0.103(3) Uani 1 1 d . B .
F44 F 0.8590(11) 0.2482(7) 0.0440(5) 0.071(4) Uiso 0.59(3) 1 d PDU B 1
F44' F 0.8934(15) 0.2524(8) 0.0430(8) 0.076(4) Uiso 0.41(3) 1 d PDU B 2
B50 B 0.2788(9) 0.2023(8) 0.5341(6) 0.056(4) Uani 1 1 d . . .
F51 F 0.2311(4) 0.1570(4) 0.4739(3) 0.083(2) Uani 1 1 d . . .
F52 F 0.3021(3) 0.1658(3) 0.5696(2) 0.0510(16) Uani 1 1 d . . .
F53 F 0.2520(4) 0.2464(4) 0.5629(3) 0.092(3) Uani 1 1 d . . .
F54 F 0.3467(5) 0.2443(4) 0.5291(4) 0.097(3) Uani 1 1 d . . .
B60 B 0.8936(7) 0.4107(6) 0.5654(5) 0.035(3) Uani 1 1 d . . .
F61 F 0.9226(4) 0.4182(4) 0.6274(3) 0.0652(19) Uani 1 1 d . . .
F62 F 0.8838(3) 0.3459(3) 0.5253(3) 0.0675(19) Uani 1 1 d . . .
F63 F 0.8187(3) 0.4132(3) 0.5503(2) 0.0536(17) Uani 1 1 d . . .
F64 F 0.9430(3) 0.4623(3) 0.5547(3) 0.0625(18) Uani 1 1 d . . .
B70 B 0.4659(8) 0.1531(9) 0.0215(7) 0.056(4) Uani 1 1 d . . .
F71 F 0.4308(4) 0.0806(4) 0.0064(4) 0.092(2) Uani 1 1 d . . .
F72 F 0.4840(5) 0.1597(5) -0.0290(3) 0.102(3) Uani 1 1 d . . .
F73 F 0.5314(4) 0.1801(4) 0.0738(3) 0.074(2) Uani 1 1 d . . .
F74 F 0.4147(4) 0.1806(4) 0.0309(3) 0.092(2) Uani 1 1 d . . .
B80 B 0.8106(14) 0.7166(11) 0.1192(12) 0.113(7) Uani 1 1 d D . .
F81 F 0.7753(7) 0.6908(8) 0.1551(5) 0.181(6) Uani 1 1 d . C .
F82 F 0.7906(6) 0.6670(4) 0.0634(4) 0.117(3) Uani 1 1 d . C .
F83 F 0.7751(11) 0.7628(9) 0.1237(9) 0.100(5) Uiso 0.489(16) 1 d PDU C 1
F83' F 0.8082(10) 0.7755(8) 0.1044(8) 0.094(4) Uiso 0.511(16) 1 d PDU C 2
F84 F 0.8963(9) 0.7410(10) 0.1397(11) 0.112(5) Uiso 0.489(16) 1 d PDU C 1
F84' F 0.8874(10) 0.7439(10) 0.1698(9) 0.110(5) Uiso 0.511(16) 1 d PDU C 2
N1 N 0.166(2) 0.0798(18) 0.6496(16) 0.159(9) Uiso 0.499(16) 1 d PDU D 1
C2 C 0.138(3) 0.069(2) 0.5935(19) 0.103(7) Uiso 0.499(16) 1 d PDU D 1
C3 C 0.1214(17) 0.0774(15) 0.5287(14) 0.077(6) Uiso 0.499(16) 1 d PDU D 1
H3A H 0.1710 0.0973 0.5242 0.115 Uiso 0.499(16) 1 calc PR D 1
H3B H 0.0941 0.1084 0.5273 0.115 Uiso 0.499(16) 1 calc PR D 1
H3C H 0.0889 0.0316 0.4941 0.115 Uiso 0.499(16) 1 calc PR D 1
N1' N 0.081(2) 0.0436(17) 0.6035(16) 0.152(9) Uiso 0.501(16) 1 d PDU D 2
C2' C 0.104(2) 0.057(2) 0.5622(16) 0.102(7) Uiso 0.501(16) 1 d PDU D 2
C3' C 0.0861(17) 0.0456(16) 0.4909(13) 0.079(6) Uiso 0.501(16) 1 d PDU D 2
H3'A H 0.1347 0.0688 0.4863 0.118 Uiso 0.501(16) 1 calc PR D 2
H3'B H 0.0489 0.0654 0.4772 0.118 Uiso 0.501(16) 1 calc PR D 2
H3'C H 0.0639 -0.0044 0.4647 0.118 Uiso 0.501(16) 1 calc PR D 2
N11 N 0.2750(9) 0.8901(8) 0.6991(7) 0.147(5) Uiso 1 1 d . . .
C12 C 0.2574(9) 0.9418(9) 0.6961(7) 0.096(5) Uiso 1 1 d . . .
C13 C 0.2452(8) 0.9955(8) 0.6913(6) 0.095(5) Uiso 1 1 d . . .
H13E H 0.2064 1.0014 0.7090 0.142 Uiso 1 1 calc R . .
H13F H 0.2258 0.9886 0.6466 0.142 Uiso 1 1 calc R . .
H13G H 0.2941 1.0373 0.7146 0.142 Uiso 1 1 calc R . .
N21 N 0.7239(8) 0.1544(7) 0.1180(6) 0.118(5) Uani 1 1 d D . .
C22 C 0.6768(8) 0.1235(7) 0.0686(6) 0.070(4) Uani 1 1 d D . .
C23 C 0.6187(7) 0.0849(7) 0.0027(5) 0.083(4) Uani 1 1 d D . .
H23E H 0.5849 0.1093 -0.0062 0.125 Uiso 1 1 calc R . .
H23F H 0.5870 0.0378 -0.0027 0.125 Uiso 1 1 calc R . .
H23G H 0.6458 0.0820 -0.0267 0.125 Uiso 1 1 calc R . .
N31 N 0.8080(6) 0.3601(5) 0.1654(4) 0.059(3) Uani 1 1 d D . .
C32 C 0.7593(6) 0.3246(6) 0.1174(5) 0.048(3) Uani 1 1 d D . .
C33 C 0.6964(6) 0.2775(6) 0.0562(5) 0.066(4) Uani 1 1 d D . .
H33E H 0.7144 0.2458 0.0321 0.099 Uiso 1 1 calc R . .
H33F H 0.6813 0.3047 0.0326 0.099 Uiso 1 1 calc R . .
H33G H 0.6513 0.2503 0.0629 0.099 Uiso 1 1 calc R . .
N41 N 0.4003(7) 0.1591(7) 0.8146(6) 0.101(4) Uiso 1 1 d . . .
C42 C 0.4022(8) 0.1998(8) 0.8598(7) 0.092(4) Uiso 1 1 d . . .
C43 C 0.3991(9) 0.2509(8) 0.9131(7) 0.108(5) Uiso 1 1 d . . .
H43E H 0.4451 0.2947 0.9299 0.162 Uiso 1 1 calc R . .
H43F H 0.3982 0.2329 0.9464 0.162 Uiso 1 1 calc R . .
H43G H 0.3518 0.2590 0.8986 0.162 Uiso 1 1 calc R . .
N51 N 0.286(8) 0.011(7) 0.051(7) 0.37(8) Uiso 0.33(5) 1 d PD E 1
C52 C 0.253(4) 0.045(3) 0.041(3) 0.12(3) Uiso 0.33(5) 1 d PD E 1
C53 C 0.191(4) 0.067(4) 0.015(4) 0.12(2) Uiso 0.33(5) 1 d PD E 1
H53C H 0.2124 0.1178 0.0296 0.175 Uiso 0.33(5) 1 calc PR E 1
H53D H 0.1494 0.0519 0.0308 0.175 Uiso 0.33(5) 1 calc PR E 1
H53E H 0.1694 0.0457 -0.0310 0.175 Uiso 0.33(5) 1 calc PR E 1
N51' N 0.1777(12) 0.0733(11) -0.0056(10) 0.082(8) Uiso 0.67(5) 1 d PD E 2
C52' C 0.2209(11) 0.0511(10) 0.0163(9) 0.052(8) Uiso 0.67(5) 1 d PD E 2
C53' C 0.2738(14) 0.0193(13) 0.0411(12) 0.070(8) Uiso 0.67(5) 1 d PD E 2
H53F H 0.2490 -0.0113 0.0595 0.106 Uiso 0.67(5) 1 calc PR E 2
H53G H 0.3231 0.0563 0.0736 0.106 Uiso 0.67(5) 1 calc PR E 2
H53H H 0.2841 -0.0078 0.0064 0.106 Uiso 0.67(5) 1 calc PR E 2
N61 N 0.0967(9) 0.2263(9) 1.0253(8) 0.145(6) Uiso 1 1 d . . .
C62 C 0.0580(14) 0.1867(13) 0.9707(12) 0.161(8) Uiso 1 1 d . . .
C63 C 0.0231(17) 0.1340(15) 0.9116(13) 0.268(14) Uiso 1 1 d . . .
H63E H 0.0073 0.1527 0.8798 0.402 Uiso 1 1 calc R . .
H63F H -0.0230 0.0978 0.9095 0.402 Uiso 1 1 calc R . .
H63G H 0.0600 0.1140 0.9034 0.402 Uiso 1 1 calc R . .
N71 N 0.4359(14) 0.4303(15) 0.0669(8) 0.056(4) Uiso 0.63(4) 1 d PDU F 1
N71' N 0.405(3) 0.399(2) 0.0493(19) 0.057(5) Uiso 0.37(4) 1 d PDU F 2
C72 C 0.4106(8) 0.4270(7) 0.0157(6) 0.070(4) Uani 1 1 d D . .
C73 C 0.3925(7) 0.4373(6) -0.0431(5) 0.061(3) Uani 1 1 d . F .
H73A H 0.4226 0.4211 -0.0663 0.091 Uiso 1 1 calc R . .
H73B H 0.4060 0.4870 -0.0339 0.091 Uiso 1 1 calc R . .
H73C H 0.3366 0.4109 -0.0689 0.091 Uiso 1 1 calc R . .
N81 N 0.620(2) 0.1878(16) 0.7843(13) 0.084(6) Uiso 0.49(4) 1 d PDU G 1
N81' N 0.577(2) 0.1669(15) 0.7721(9) 0.080(6) Uiso 0.51(4) 1 d PDU G 2
C82 C 0.6010(10) 0.1834(7) 0.8258(7) 0.085(5) Uani 1 1 d D . .
C83 C 0.6043(8) 0.1958(7) 0.8915(6) 0.090(5) Uani 1 1 d . G .
H83A H 0.5512 0.1762 0.8903 0.135 Uiso 1 1 calc R . .
H83B H 0.6284 0.2460 0.9171 0.135 Uiso 1 1 calc R . .
H83C H 0.6352 0.1733 0.9102 0.135 Uiso 1 1 calc R . .
N91 N 0.2920(6) 0.2604(6) 0.1476(6) 0.072(3) Uani 1 1 d . . .
C92 C 0.2910(8) 0.2569(7) 0.0994(7) 0.067(4) Uani 1 1 d . . .
C93 C 0.2849(8) 0.2505(7) 0.0346(7) 0.092(5) Uani 1 1 d . . .
H93A H 0.2945 0.2100 0.0143 0.139 Uiso 1 1 calc R . .
H93B H 0.3236 0.2928 0.0367 0.139 Uiso 1 1 calc R . .
H93C H 0.2324 0.2445 0.0099 0.139 Uiso 1 1 calc R . .
O1 O 0.9833(7) 0.7022(9) 0.0916(6) 0.196(7) Uani 1 1 d . . .
C5 C 0.9726(8) 0.5370(7) 0.0328(6) 0.087(4) Uiso 1 1 d . . .
C6 C 1.0000 0.5000 0.0000 0.135(9) Uiso 1 2 d S . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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'
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
N642 C638 C634 116.1(7) 2_666 . ?
C633 C634 C635 119.2(9) . . ?
C633 C634 C638 120.1(8) . . ?
C635 C634 C638 120.6(9) . . ?
N542 C538 C534 113.2(7) 2_666 . ?
N121 Zn1 N511 163.0(3) . . ?
N121 Zn1 N451 92.6(3) . . ?
N511 Zn1 N451 97.3(3) . . ?
N121 Zn1 N441 103.5(2) . . ?
N511 Zn1 N441 92.4(2) . . ?
N451 Zn1 N441 75.7(3) . . ?
N121 Zn1 N521 94.9(3) . . ?
N511 Zn1 N521 76.6(3) . . ?
N451 Zn1 N521 171.2(3) . . ?
N441 Zn1 N521 98.1(3) . . ?
N121 Zn1 N111 75.5(3) . . ?
N511 Zn1 N111 90.2(2) . . ?
N451 Zn1 N111 92.3(3) . . ?
N441 Zn1 N111 167.9(3) . . ?
N521 Zn1 N111 94.0(3) . . ?
N311 Zn2 N251 173.5(3) . . ?
N311 Zn2 N541 95.4(3) . . ?
N251 Zn2 N541 90.7(3) . . ?
N311 Zn2 N241 97.6(3) . . ?
N251 Zn2 N241 77.1(3) . . ?
N541 Zn2 N241 160.2(3) . . ?
N311 Zn2 N321 75.8(2) . . ?
N251 Zn2 N321 100.6(2) . . ?
N541 Zn2 N321 104.3(3) . . ?
N241 Zn2 N321 93.4(3) . . ?
N311 Zn2 N551 97.0(2) . . ?
N251 Zn2 N551 86.5(2) . . ?
N541 Zn2 N551 75.7(3) . . ?
N241 Zn2 N551 87.9(3) . . ?
N321 Zn2 N551 172.9(2) . . ?
N211 Zn3 N611 174.3(3) . . ?
N211 Zn3 N151 91.1(3) . . ?
N611 Zn3 N151 94.0(3) . . ?
N211 Zn3 N141 93.7(3) . . ?
N611 Zn3 N141 90.1(3) . . ?
N151 Zn3 N141 75.7(3) . . ?
N211 Zn3 N621 100.2(3) . . ?
N611 Zn3 N621 77.3(3) . . ?
N151 Zn3 N621 88.9(3) . . ?
N141 Zn3 N621 159.4(3) . . ?
N211 Zn3 N221 76.0(3) . . ?
N611 Zn3 N221 99.1(3) . . ?
N151 Zn3 N221 166.6(2) . . ?
N141 Zn3 N221 101.2(3) . . ?
N621 Zn3 N221 96.9(3) . . ?
N651 Zn4 N351 171.3(3) . . ?
N651 Zn4 N341 99.1(3) . . ?
N351 Zn4 N341 77.0(3) . . ?
N651 Zn4 N411 98.5(3) . . ?
N351 Zn4 N411 89.1(3) . . ?
N341 Zn4 N411 87.7(2) . . ?
N651 Zn4 N421 95.2(3) . . ?
N351 Zn4 N421 90.8(3) . . ?
N341 Zn4 N421 159.1(3) . . ?
N411 Zn4 N421 75.1(2) . . ?
N651 Zn4 N641 76.7(3) . . ?
N351 Zn4 N641 95.8(3) . . ?
N341 Zn4 N641 95.6(3) . . ?
N411 Zn4 N641 174.5(3) . . ?
N421 Zn4 N641 102.4(2) . . ?
C112 N111 C116 120.4(8) . . ?
C112 N111 Zn1 114.2(5) . . ?
C116 N111 Zn1 125.2(6) . . ?
N111 C112 C113 121.8(8) . . ?
N111 C112 C125 117.0(8) . . ?
C113 C112 C125 121.1(8) . . ?
C114 C113 C112 117.5(9) . . ?
C115 C114 C113 121.2(9) . . ?
C114 C115 C116 118.3(10) . . ?
N111 C116 C115 120.8(10) . . ?
C125 N121 N122 103.9(7) . . ?
C125 N121 Zn1 117.5(5) . . ?
N122 N121 Zn1 138.5(5) . . ?
C123 N122 N121 110.5(6) . . ?
C123 N122 C131 127.7(7) . . ?
N121 N122 C131 119.5(7) . . ?
N122 C123 C124 108.4(8) . . ?
C125 C124 C123 104.9(8) . . ?
N121 C125 C124 112.3(7) . . ?
N121 C125 C112 115.7(8) . . ?
C124 C125 C112 132.0(8) . . ?
N122 C131 C132 111.4(7) . . ?
C137 C132 C133 117.9(9) . . ?
C137 C132 C131 123.8(8) . . ?
C133 C132 C131 118.2(8) . . ?
C134 C133 C132 121.5(8) . . ?
C133 C134 C135 120.0(8) . . ?
C133 C134 C138 119.9(8) . . ?
C135 C134 C138 120.1(9) . . ?
C136 C135 C134 118.2(10) . . ?
C137 C136 C135 121.2(10) . . ?
C136 C137 C132 121.2(9) . . ?
N142 C138 C134 113.4(7) . . ?
C145 N141 N142 104.0(7) . . ?
C145 N141 Zn3 115.6(6) . . ?
N142 N141 Zn3 140.1(6) . . ?
C143 N142 N141 109.5(8) . . ?
C143 N142 C138 129.4(8) . . ?
N141 N142 C138 120.3(8) . . ?
N142 C143 C144 110.5(9) . . ?
C143 C144 C145 102.9(10) . . ?
N141 C145 C144 113.1(9) . . ?
N141 C145 C152 118.2(8) . . ?
C144 C145 C152 128.7(10) . . ?
C156 N151 C152 115.9(9) . . ?
C156 N151 Zn3 126.7(7) . . ?
C152 N151 Zn3 117.1(6) . . ?
C153 C152 N151 124.9(9) . . ?
C153 C152 C145 121.8(9) . . ?
N151 C152 C145 113.1(9) . . ?
C152 C153 C154 118.4(10) . . ?
C155 C154 C153 116.6(11) . . ?
C156 C155 C154 121.6(10) . . ?
N151 C156 C155 122.4(9) . . ?
C212 N211 C216 118.8(8) . . ?
C212 N211 Zn3 116.2(6) . . ?
C216 N211 Zn3 124.8(7) . . ?
N211 C212 C213 121.0(9) . . ?
N211 C212 C225 116.7(8) . . ?
C213 C212 C225 122.3(9) . . ?
C214 C213 C212 119.0(9) . . ?
C215 C214 C213 120.6(10) . . ?
C214 C215 C216 118.9(11) . . ?
N211 C216 C215 121.7(10) . . ?
C225 N221 N222 104.4(7) . . ?
C225 N221 Zn3 111.8(6) . . ?
N222 N221 Zn3 142.3(5) . . ?
C223 N222 N221 111.4(7) . . ?
C223 N222 C231 126.9(9) . . ?
N221 N222 C231 121.7(7) . . ?
N222 C223 C224 107.9(9) . . ?
C223 C224 C225 106.4(9) . . ?
N221 C225 C224 109.8(8) . . ?
N221 C225 C212 117.6(9) . . ?
C224 C225 C212 132.3(8) . . ?
N222 C231 C232 114.5(7) . . ?
C237 C232 C233 119.7(7) . . ?
C237 C232 C231 124.1(7) . . ?
C233 C232 C231 116.1(7) . . ?
C234 C233 C232 119.7(8) . . ?
C235 C234 C233 119.6(8) . . ?
C235 C234 C238 119.8(7) . . ?
C233 C234 C238 120.5(8) . . ?
C236 C235 C234 121.6(8) . . ?
C235 C236 C237 118.8(8) . . ?
C232 C237 C236 120.5(8) . . ?
N242 C238 C234 114.1(7) . . ?
C245 N241 N242 103.7(8) . . ?
C245 N241 Zn2 112.0(6) . . ?
N242 N241 Zn2 139.0(6) . . ?
C243 N242 N241 111.6(8) . . ?
C243 N242 C238 127.5(9) . . ?
N241 N242 C238 119.9(8) . . ?
N242 C243 C244 106.8(10) . . ?
C243 C244 C245 106.4(10) . . ?
N241 C245 C244 111.4(9) . . ?
N241 C245 C252 118.1(9) . . ?
C244 C245 C252 130.4(10) . . ?
C252 N251 C256 119.1(8) . . ?
C252 N251 Zn2 115.8(6) . . ?
C256 N251 Zn2 125.1(7) . . ?
N251 C252 C253 122.0(10) . . ?
N251 C252 C245 114.9(9) . . ?
C253 C252 C245 123.1(10) . . ?
C254 C253 C252 116.2(11) . . ?
C255 C254 C253 123.1(11) . . ?
C254 C255 C256 119.9(11) . . ?
N251 C256 C255 119.5(10) . . ?
C312 N311 C316 118.5(7) . . ?
C312 N311 Zn2 118.2(5) . . ?
C316 N311 Zn2 123.3(6) . . ?
N311 C312 C313 121.4(7) . . ?
N311 C312 C325 114.0(7) . . ?
C313 C312 C325 124.5(8) . . ?
C314 C313 C312 120.0(9) . . ?
C315 C314 C313 119.1(9) . . ?
C314 C315 C316 119.9(9) . . ?
N311 C316 C315 120.9(8) . . ?
C325 N321 N322 104.5(6) . . ?
C325 N321 Zn2 111.3(5) . . ?
N322 N321 Zn2 142.5(5) . . ?
C323 N322 N321 111.1(6) . . ?
C323 N322 C331 126.0(7) . . ?
N321 N322 C331 122.6(6) . . ?
N322 C323 C324 108.4(7) . . ?
C323 C324 C325 102.8(8) . . ?
N321 C325 C324 113.1(7) . . ?
N321 C325 C312 119.9(7) . . ?
C324 C325 C312 127.0(8) . . ?
N322 C331 C332 114.1(7) . . ?
C333 C332 C337 118.9(9) . . ?
C333 C332 C331 119.4(8) . . ?
C337 C332 C331 121.6(8) . . ?
C332 C333 C334 121.6(9) . . ?
C335 C334 C333 119.0(8) . . ?
C335 C334 C338 123.5(9) . . ?
C333 C334 C338 117.3(8) . . ?
C334 C335 C336 119.7(10) . . ?
C335 C336 C337 121.0(10) . . ?
C332 C337 C336 119.6(9) . . ?
N342 C338 C334 114.8(8) . . ?
C345 N341 N342 104.5(7) . . ?
C345 N341 Zn4 111.1(5) . . ?
N342 N341 Zn4 140.6(6) . . ?
C343 N342 N341 111.6(7) . . ?
C343 N342 C338 126.7(7) . . ?
N341 N342 C338 121.7(7) . . ?
N342 C343 C344 107.2(8) . . ?
C343 C344 C345 104.8(9) . . ?
N341 C345 C344 112.0(7) . . ?
N341 C345 C352 119.1(7) . . ?
C344 C345 C352 128.9(9) . . ?
C356 N351 C352 116.3(8) . . ?
C356 N351 Zn4 127.6(6) . . ?
C352 N351 Zn4 116.1(5) . . ?
C353 C352 N351 122.6(7) . . ?
C353 C352 C345 124.0(8) . . ?
N351 C352 C345 113.4(8) . . ?
C352 C353 C354 119.3(9) . . ?
C355 C354 C353 118.0(10) . . ?
C356 C355 C354 120.5(9) . . ?
C355 C356 N351 123.4(9) . . ?
C416 N411 C412 117.1(8) . . ?
C416 N411 Zn4 127.6(6) . . ?
C412 N411 Zn4 115.2(5) . . ?
N411 C412 C413 122.4(8) . . ?
N411 C412 C425 114.1(8) . . ?
C413 C412 C425 123.5(8) . . ?
C414 C413 C412 119.9(8) . . ?
C413 C414 C415 118.3(9) . . ?
C416 C415 C414 118.4(9) . . ?
N411 C416 C415 123.9(8) . . ?
C425 N421 N422 106.0(6) . . ?
C425 N421 Zn4 111.1(5) . . ?
N422 N421 Zn4 136.8(6) . . ?
N421 N422 C423 110.7(7) . . ?
N421 N422 C431 120.3(7) . . ?
C423 N422 C431 126.9(7) . . ?
N422 C423 C424 107.4(8) . . ?
C423 C424 C425 105.3(8) . . ?
N421 C425 C424 110.6(7) . . ?
N421 C425 C412 119.3(7) . . ?
C424 C425 C412 130.0(8) . . ?
N422 C431 C432 112.8(8) . . ?
C433 C432 C437 117.2(9) . . ?
C433 C432 C431 119.9(8) . . ?
C437 C432 C431 122.8(8) . . ?
C434 C433 C432 122.0(9) . . ?
C433 C434 C435 120.6(8) . . ?
C433 C434 C438 118.6(8) . . ?
C435 C434 C438 120.8(8) . . ?
C434 C435 C436 117.8(9) . . ?
C437 C436 C435 121.3(10) . . ?
C436 C437 C432 121.1(9) . . ?
N442 C438 C434 113.3(8) . . ?
C445 N441 N442 105.7(7) . . ?
C445 N441 Zn1 113.8(6) . . ?
N442 N441 Zn1 140.2(6) . . ?
N441 N442 C443 109.4(8) . . ?
N441 N442 C438 122.7(7) . . ?
C443 N442 C438 127.7(8) . . ?
C444 C443 N442 109.5(8) . . ?
C443 C444 C445 104.5(9) . . ?
N441 C445 C444 110.8(8) . . ?
N441 C445 C452 118.4(8) . . ?
C444 C445 C452 130.6(9) . . ?
C456 N451 C452 116.0(9) . . ?
C456 N451 Zn1 127.4(7) . . ?
C452 N451 Zn1 116.6(6) . . ?
C453 C452 N451 123.5(9) . . ?
C453 C452 C445 121.8(8) . . ?
N451 C452 C445 114.4(9) . . ?
C452 C453 C454 119.7(10) . . ?
C455 C454 C453 118.0(11) . . ?
C456 C455 C454 118.4(11) . . ?
N451 C456 C455 124.3(10) . . ?
C512 N511 C516 118.4(8) . . ?
C512 N511 Zn1 116.7(7) . . ?
C516 N511 Zn1 124.6(7) . . ?
N511 C512 C513 123.7(9) . . ?
N511 C512 N522 117.0(8) . . ?
C513 C512 N522 119.3(9) . . ?
C514 C513 C512 115.9(10) . . ?
C515 C514 C513 122.4(11) . . ?
C514 C515 C516 118.6(12) . . ?
N511 C516 C515 121.0(10) . . ?
C525 N521 N522 104.2(8) . . ?
C525 N521 Zn1 144.3(6) . . ?
N522 N521 Zn1 111.1(6) . . ?
N521 N522 C523 109.7(10) . . ?
N521 N522 C512 117.4(9) . . ?
C523 N522 C512 132.9(9) . . ?
C524 C523 N522 106.0(10) . . ?
C525 C524 C523 107.8(10) . . ?
C524 C525 N521 112.2(8) . . ?
C524 C525 C531 126.5(9) . . ?
N521 C525 C531 121.2(8) . . ?
C525 C531 C532 114.4(7) . . ?
C533 C532 C537 119.8(8) . . ?
C533 C532 C531 119.3(7) . . ?
C537 C532 C531 120.9(8) . . ?
C532 C533 C534 121.5(8) . . ?
C533 C534 C535 118.0(8) . . ?
C533 C534 C538 119.1(7) . . ?
C535 C534 C538 122.8(8) . . ?
C536 C535 C534 119.9(9) . . ?
C535 C536 C537 122.1(9) . . ?
C536 C537 C532 118.7(8) . . ?
N542 N541 C545 103.7(8) . . ?
N542 N541 Zn2 139.2(5) . . ?
C545 N541 Zn2 116.0(6) . . ?
N541 N542 C543 112.4(7) . . ?
N541 N542 C538 119.2(8) . 2_666 ?
C543 N542 C538 127.1(9) . 2_666 ?
C544 C543 N542 105.5(10) . . ?
C543 C544 C545 107.5(9) . . ?
N541 C545 C544 110.9(8) . . ?
N541 C545 C552 117.6(8) . . ?
C544 C545 C552 131.6(8) . . ?
C556 N551 C552 120.1(8) . . ?
C556 N551 Zn2 126.5(7) . . ?
C552 N551 Zn2 112.7(6) . . ?
N551 C552 C553 121.2(9) . . ?
N551 C552 C545 116.5(8) . . ?
C553 C552 C545 122.3(9) . . ?
C554 C553 C552 118.2(10) . . ?
C555 C554 C553 121.4(10) . . ?
C554 C555 C556 118.0(10) . . ?
N551 C556 C555 121.1(9) . . ?
C616 N611 C612 118.8(7) . . ?
C616 N611 Zn3 127.0(6) . . ?
C612 N611 Zn3 113.8(6) . . ?
N611 C612 C613 119.9(8) . . ?
N611 C612 C625 117.1(7) . . ?
C613 C612 C625 122.9(8) . . ?
C614 C613 C612 119.9(8) . . ?
C613 C614 C615 121.2(9) . . ?
C614 C615 C616 115.8(9) . . ?
N611 C616 C615 124.4(9) . . ?
N622 N621 C625 106.2(6) . . ?
N622 N621 Zn3 139.9(5) . . ?
C625 N621 Zn3 110.1(6) . . ?
N621 N622 C623 110.1(7) . . ?
N621 N622 C631 122.5(7) . . ?
C623 N622 C631 127.0(8) . . ?
C624 C623 N622 108.3(9) . . ?
C623 C624 C625 106.6(8) . . ?
N621 C625 C612 120.1(7) . . ?
N621 C625 C624 108.8(8) . . ?
C612 C625 C624 131.1(8) . . ?
N622 C631 C632 114.5(8) . . ?
C637 C632 C633 116.6(9) . . ?
C637 C632 C631 120.0(8) . . ?
C633 C632 C631 123.5(8) . . ?
C634 C633 C632 123.1(8) . . ?
C636 C635 C634 118.8(9) . . ?
C637 C636 C635 121.8(9) . . ?
C636 C637 C632 120.4(9) . . ?
C645 N641 N642 104.8(7) . . ?
C645 N641 Zn4 110.4(6) . . ?
N642 N641 Zn4 143.2(6) . . ?
C643 N642 N641 111.1(8) . . ?
C643 N642 C638 126.8(9) . 2_666 ?
N641 N642 C638 122.1(7) . 2_666 ?
N642 C643 C644 108.5(9) . . ?
C643 C644 C645 104.6(9) . . ?
N641 C645 C644 111.0(9) . . ?
N641 C645 C652 118.2(8) . . ?
C644 C645 C652 130.8(9) . . ?
C652 N651 C656 118.7(9) . . ?
C652 N651 Zn4 117.3(7) . . ?
C656 N651 Zn4 124.0(6) . . ?
N651 C652 C653 121.4(9) . . ?
N651 C652 C645 116.3(9) . . ?
C653 C652 C645 122.2(9) . . ?
C654 C653 C652 119.0(9) . . ?
C655 C654 C653 120.2(10) . . ?
C654 C655 C656 117.8(10) . . ?
N651 C656 C655 122.8(10) . . ?
F12 B10 F13 111.7(10) . . ?
F12 B10 F14' 121.8(13) . . ?
F13 B10 F14' 118.4(13) . . ?
F12 B10 F11 114.6(12) . . ?
F13 B10 F11 114.4(11) . . ?
F14' B10 F11 68.9(11) . . ?
F12 B10 F14 100.8(10) . . ?
F13 B10 F14 102.7(11) . . ?
F14' B10 F14 42.3(8) . . ?
F11 B10 F14 111.1(10) . . ?
F12 B10 F11' 98.5(11) . . ?
F13 B10 F11' 98.3(11) . . ?
F14' B10 F11' 101.4(14) . . ?
F11 B10 F11' 32.6(8) . . ?
F14 B10 F11' 143.7(13) . . ?
F22 B20 F24 109.4(9) . . ?
F22 B20 F23 110.0(9) . . ?
F24 B20 F23 109.2(9) . . ?
F22 B20 F21 110.1(9) . . ?
F24 B20 F21 109.6(9) . . ?
F23 B20 F21 108.6(9) . . ?
F32 B30 F31 109.1(10) . . ?
F32 B30 F34 108.7(9) . . ?
F31 B30 F34 109.9(9) . . ?
F32 B30 F33 110.7(9) . . ?
F31 B30 F33 109.3(9) . . ?
F34 B30 F33 109.2(10) . . ?
F42 B40 F44' 98.3(18) . . ?
F42 B40 F41 101.1(16) . . ?
F44' B40 F41 103.3(16) . . ?
F42 B40 F44 117.7(16) . . ?
F44' B40 F44 27.6(10) . . ?
F41 B40 F44 115.1(15) . . ?
F42 B40 F43 107.3(12) . . ?
F44' B40 F43 124.0(19) . . ?
F41 B40 F43 118.8(17) . . ?
F44 B40 F43 97.7(14) . . ?
F42 B40 F41' 124.2(18) . . ?
F44' B40 F41' 107.5(16) . . ?
F41 B40 F41' 25.8(10) . . ?
F44 B40 F41' 106.8(14) . . ?
F43 B40 F41' 97.9(17) . . ?
F53 B50 F51 115.9(10) . . ?
F53 B50 F52 112.7(10) . . ?
F51 B50 F52 109.7(11) . . ?
F53 B50 F54 106.0(12) . . ?
F51 B50 F54 105.1(11) . . ?
F52 B50 F54 106.8(10) . . ?
F61 B60 F64 111.1(10) . . ?
F61 B60 F62 110.0(9) . . ?
F64 B60 F62 109.3(8) . . ?
F61 B60 F63 109.6(7) . . ?
F64 B60 F63 109.5(8) . . ?
F62 B60 F63 107.3(9) . . ?
F74 B70 F73 112.1(12) . . ?
F74 B70 F72 112.3(10) . . ?
F73 B70 F72 110.3(10) . . ?
F74 B70 F71 108.4(10) . . ?
F73 B70 F71 107.2(10) . . ?
F72 B70 F71 106.2(12) . . ?
F82 B80 F81 111.1(18) . . ?
F82 B80 F83 119(2) . . ?
F81 B80 F83 88.9(17) . . ?
F82 B80 F83' 103.8(19) . . ?
F81 B80 F83' 126.0(18) . . ?
F83 B80 F83' 37.5(10) . . ?
F82 B80 F84' 122.2(18) . . ?
F81 B80 F84' 90.8(19) . . ?
F83 B80 F84' 113.5(19) . . ?
F83' B80 F84' 104.1(18) . . ?
F82 B80 F84 98.4(17) . . ?
F81 B80 F84 119(2) . . ?
F83 B80 F84 121(2) . . ?
F83' B80 F84 94.3(18) . . ?
F84' B80 F84 30.3(10) . . ?
N1 C2 C3 163(4) . . ?
N1' C2' C3' 149(4) . . ?
N11 C12 C13 174.5(18) . . ?
N21 C22 C23 176.8(17) . . ?
N31 C32 C33 178.7(13) . . ?
N41 C42 C43 175.4(16) . . ?
N51 C52 C53 162(10) . . ?
N51' C52' C53' 177(2) . . ?
N61 C62 C63 168(3) . . ?
N71' C72 N71 34.7(18) . . ?
N71' C72 C73 158(3) . . ?
N71 C72 C73 168(2) . . ?
N81' C82 N81 38.2(16) . . ?
N81' C82 C83 161(3) . . ?
N81 C82 C83 160(3) . . ?
N91 C92 C93 176.8(16) . . ?
C5 C6 C5 180.0(16) 2_765 . ?
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
C638 N642 1.443(12) 2_666 ?
C638 C634 1.517(12) . ?
C634 C633 1.352(13) . ?
C634 C635 1.406(11) . ?
C538 N542 1.464(11) 2_666 ?
C538 C534 1.497(12) . ?
Zn1 N121 2.124(7) . ?
Zn1 N511 2.140(7) . ?
Zn1 N451 2.152(8) . ?
Zn1 N441 2.189(7) . ?
Zn1 N521 2.217(8) . ?
Zn1 N111 2.227(6) . ?
Zn2 N311 2.103(7) . ?
Zn2 N251 2.137(7) . ?
Zn2 N541 2.138(9) . ?
Zn2 N241 2.186(8) . ?
Zn2 N321 2.246(6) . ?
Zn2 N551 2.261(7) . ?
Zn3 N211 2.149(7) . ?
Zn3 N611 2.154(7) . ?
Zn3 N151 2.181(8) . ?
Zn3 N141 2.188(7) . ?
Zn3 N621 2.213(7) . ?
Zn3 N221 2.219(8) . ?
Zn4 N651 2.092(8) . ?
Zn4 N351 2.119(8) . ?
Zn4 N341 2.190(7) . ?
Zn4 N411 2.198(7) . ?
Zn4 N421 2.205(7) . ?
Zn4 N641 2.255(8) . ?
N111 C112 1.331(11) . ?
N111 C116 1.352(11) . ?
C112 C113 1.395(11) . ?
C112 C125 1.475(11) . ?
C113 C114 1.390(12) . ?
C114 C115 1.365(13) . ?
C115 C116 1.398(12) . ?
N121 C125 1.353(10) . ?
N121 N122 1.391(9) . ?
N122 C123 1.346(11) . ?
N122 C131 1.453(10) . ?
C123 C124 1.382(11) . ?
C124 C125 1.380(12) . ?
C131 C132 1.536(12) . ?
C132 C137 1.378(12) . ?
C132 C133 1.423(11) . ?
C133 C134 1.348(12) . ?
C134 C135 1.412(12) . ?
C134 C138 1.510(11) . ?
C135 C136 1.401(12) . ?
C136 C137 1.358(13) . ?
C138 N142 1.444(11) . ?
N141 C145 1.339(12) . ?
N141 N142 1.389(9) . ?
N142 C143 1.351(12) . ?
C143 C144 1.361(13) . ?
C144 C145 1.409(13) . ?
C145 C152 1.504(12) . ?
N151 C156 1.344(11) . ?
N151 C152 1.379(11) . ?
C152 C153 1.368(13) . ?
C153 C154 1.404(13) . ?
C154 C155 1.401(13) . ?
C155 C156 1.374(13) . ?
N211 C212 1.338(11) . ?
N211 C216 1.348(12) . ?
C212 C213 1.413(11) . ?
C212 C225 1.437(12) . ?
C213 C214 1.363(13) . ?
C214 C215 1.345(14) . ?
C215 C216 1.405(12) . ?
N221 C225 1.365(10) . ?
N221 N222 1.372(10) . ?
N222 C223 1.326(11) . ?
N222 C231 1.456(10) . ?
C223 C224 1.366(12) . ?
C224 C225 1.381(13) . ?
C231 C232 1.512(10) . ?
C232 C237 1.379(11) . ?
C232 C233 1.409(11) . ?
C233 C234 1.394(10) . ?
C234 C235 1.381(11) . ?
C234 C238 1.510(11) . ?
C235 C236 1.381(11) . ?
C236 C237 1.409(10) . ?
C238 N242 1.461(11) . ?
N241 C245 1.355(11) . ?
N241 N242 1.370(10) . ?
N242 C243 1.358(13) . ?
C243 C244 1.362(13) . ?
C244 C245 1.378(13) . ?
C245 C252 1.466(13) . ?
N251 C252 1.360(12) . ?
N251 C256 1.370(11) . ?
C252 C253 1.404(13) . ?
C253 C254 1.382(14) . ?
C254 C255 1.312(14) . ?
C255 C256 1.407(13) . ?
N311 C312 1.353(10) . ?
N311 C316 1.367(9) . ?
C312 C313 1.382(11) . ?
C312 C325 1.463(10) . ?
C313 C314 1.373(11) . ?
C314 C315 1.363(12) . ?
C315 C316 1.390(12) . ?
N321 C325 1.317(10) . ?
N321 N322 1.378(8) . ?
N322 C323 1.335(10) . ?
N322 C331 1.470(10) . ?
C323 C324 1.395(11) . ?
C324 C325 1.407(11) . ?
C331 C332 1.509(12) . ?
C332 C333 1.377(11) . ?
C332 C337 1.382(12) . ?
C333 C334 1.409(12) . ?
C334 C335 1.374(12) . ?
C334 C338 1.513(11) . ?
C335 C336 1.379(12) . ?
C336 C337 1.404(12) . ?
C338 N342 1.458(11) . ?
N341 C345 1.339(11) . ?
N341 N342 1.380(8) . ?
N342 C343 1.368(12) . ?
C343 C344 1.382(12) . ?
C344 C345 1.417(11) . ?
C345 C352 1.469(11) . ?
N351 C356 1.371(10) . ?
N351 C352 1.379(11) . ?
C352 C353 1.369(12) . ?
C353 C354 1.395(11) . ?
C354 C355 1.392(12) . ?
C355 C356 1.332(12) . ?
N411 C416 1.342(10) . ?
N411 C412 1.359(10) . ?
C412 C413 1.386(11) . ?
C412 C425 1.454(11) . ?
C413 C414 1.368(11) . ?
C414 C415 1.412(12) . ?
C415 C416 1.372(12) . ?
N421 C425 1.348(10) . ?
N421 N422 1.361(8) . ?
N422 C423 1.370(11) . ?
N422 C431 1.454(11) . ?
C423 C424 1.382(12) . ?
C424 C425 1.406(11) . ?
C431 C432 1.507(13) . ?
C432 C433 1.390(11) . ?
C432 C437 1.405(12) . ?
C433 C434 1.375(12) . ?
C434 C435 1.393(12) . ?
C434 C438 1.542(11) . ?
C435 C436 1.401(12) . ?
C436 C437 1.368(12) . ?
C438 N442 1.447(12) . ?
N441 C445 1.343(11) . ?
N441 N442 1.350(9) . ?
N442 C443 1.364(11) . ?
C443 C444 1.340(12) . ?
C444 C445 1.402(11) . ?
C445 C452 1.458(12) . ?
N451 C456 1.350(12) . ?
N451 C452 1.365(11) . ?
C452 C453 1.363(13) . ?
C453 C454 1.397(13) . ?
C454 C455 1.396(13) . ?
C455 C456 1.382(14) . ?
N511 C512 1.305(11) . ?
N511 C516 1.362(12) . ?
C512 C513 1.425(12) . ?
C512 N522 1.474(13) . ?
C513 C514 1.382(13) . ?
C514 C515 1.319(14) . ?
C515 C516 1.426(13) . ?
N521 C525 1.346(10) . ?
N521 N522 1.380(11) . ?
N522 C523 1.389(13) . ?
C523 C524 1.357(13) . ?
C524 C525 1.340(12) . ?
C525 C531 1.436(11) . ?
C531 C532 1.505(12) . ?
C532 C533 1.385(11) . ?
C532 C537 1.408(10) . ?
C533 C534 1.401(12) . ?
C534 C535 1.421(11) . ?
C535 C536 1.370(12) . ?
C536 C537 1.388(12) . ?
N541 N542 1.357(10) . ?
N541 C545 1.361(10) . ?
N542 C543 1.362(11) . ?
N542 C538 1.464(11) 2_666 ?
C543 C544 1.362(12) . ?
C544 C545 1.365(12) . ?
C545 C552 1.465(12) . ?
N551 C556 1.328(12) . ?
N551 C552 1.359(11) . ?
C552 C553 1.386(11) . ?
C553 C554 1.376(13) . ?
C554 C555 1.361(13) . ?
C555 C556 1.416(12) . ?
N611 C616 1.317(11) . ?
N611 C612 1.369(10) . ?
C612 C613 1.414(11) . ?
C612 C625 1.416(11) . ?
C613 C614 1.348(12) . ?
C614 C615 1.397(11) . ?
C615 C616 1.411(12) . ?
N621 N622 1.353(9) . ?
N621 C625 1.362(9) . ?
N622 C623 1.379(10) . ?
N622 C631 1.450(10) . ?
C623 C624 1.332(12) . ?
C624 C625 1.421(11) . ?
C631 C632 1.483(13) . ?
C632 C637 1.410(11) . ?
C632 C633 1.411(12) . ?
C635 C636 1.387(12) . ?
C636 C637 1.362(13) . ?
N641 C645 1.345(11) . ?
N641 N642 1.367(10) . ?
N642 C643 1.352(11) . ?
N642 C638 1.443(12) 2_666 ?
C643 C644 1.360(13) . ?
C644 C645 1.415(12) . ?
C645 C652 1.463(12) . ?
N651 C652 1.344(11) . ?
N651 C656 1.347(11) . ?
C652 C653 1.390(13) . ?
C653 C654 1.377(13) . ?
C654 C655 1.374(13) . ?
C655 C656 1.386(13) . ?
B10 F12 1.353(13) . ?
B10 F13 1.354(14) . ?
B10 F14' 1.362(15) . ?
B10 F11 1.369(14) . ?
B10 F14 1.402(12) . ?
B10 F11' 1.431(17) . ?
B20 F22 1.371(14) . ?
B20 F24 1.378(11) . ?
B20 F23 1.386(11) . ?
B20 F21 1.402(13) . ?
B30 F32 1.377(14) . ?
B30 F31 1.377(12) . ?
B30 F34 1.390(12) . ?
B30 F33 1.395(12) . ?
B40 F42 1.359(17) . ?
B40 F44' 1.36(2) . ?
B40 F41 1.388(17) . ?
B40 F44 1.392(19) . ?
B40 F43 1.423(19) . ?
B40 F41' 1.426(18) . ?
B50 F53 1.340(13) . ?
B50 F51 1.357(14) . ?
B50 F52 1.395(13) . ?
B50 F54 1.421(16) . ?
B60 F61 1.377(12) . ?
B60 F64 1.379(12) . ?
B60 F62 1.391(12) . ?
B60 F63 1.426(11) . ?
B70 F74 1.342(12) . ?
B70 F73 1.348(15) . ?
B70 F72 1.374(13) . ?
B70 F71 1.416(16) . ?
B80 F82 1.32(2) . ?
B80 F81 1.37(2) . ?
B80 F83 1.38(2) . ?
B80 F83' 1.44(2) . ?
B80 F84' 1.46(2) . ?
B80 F84 1.48(2) . ?
N1 C2 1.22(3) . ?
C2 C3 1.56(3) . ?
N1' C2' 1.25(3) . ?
C2' C3' 1.57(3) . ?
N11 C12 1.289(18) . ?
C12 C13 1.295(17) . ?
N21 C22 1.135(13) . ?
C22 C23 1.482(14) . ?
N31 C32 1.136(11) . ?
C32 C33 1.461(13) . ?
N41 C42 1.170(15) . ?
C42 C43 1.467(17) . ?
N51 C52 1.150(19) . ?
C52 C53 1.47(2) . ?
N51' C52' 1.170(17) . ?
C52' C53' 1.490(17) . ?
N61 C62 1.21(2) . ?
C62 C63 1.37(3) . ?
N71 C72 1.161(14) . ?
N71' C72 1.151(18) . ?
C72 C73 1.449(14) . ?
N81 C82 1.165(18) . ?
N81' C82 1.144(17) . ?
C82 C83 1.492(16) . ?
N91 C92 1.125(14) . ?
C92 C93 1.480(17) . ?
C5 C6 1.294(12) . ?
C6 C5 1.294(12) 2_765 ?
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
N642 C638 C634 C633 -172.6(9) 2_666 . . . ?
N642 C638 C634 C635 10.8(13) 2_666 . . . ?
N121 Zn1 N111 C112 -3.1(7) . . . . ?
N511 Zn1 N111 C112 167.5(7) . . . . ?
N451 Zn1 N111 C112 -95.2(7) . . . . ?
N441 Zn1 N111 C112 -89.9(15) . . . . ?
N521 Zn1 N111 C112 90.9(7) . . . . ?
N121 Zn1 N111 C116 171.1(9) . . . . ?
N511 Zn1 N111 C116 -18.3(8) . . . . ?
N451 Zn1 N111 C116 79.0(8) . . . . ?
N441 Zn1 N111 C116 84.3(15) . . . . ?
N521 Zn1 N111 C116 -94.9(8) . . . . ?
C116 N111 C112 C113 3.2(15) . . . . ?
Zn1 N111 C112 C113 177.7(7) . . . . ?
C116 N111 C112 C125 -172.2(9) . . . . ?
Zn1 N111 C112 C125 2.3(11) . . . . ?
N111 C112 C113 C114 -2.6(15) . . . . ?
C125 C112 C113 C114 172.6(9) . . . . ?
C112 C113 C114 C115 0.9(15) . . . . ?
C113 C114 C115 C116 0.3(16) . . . . ?
C112 N111 C116 C115 -2.0(15) . . . . ?
Zn1 N111 C116 C115 -175.9(7) . . . . ?
C114 C115 C116 N111 0.3(16) . . . . ?
N511 Zn1 N121 C125 -30.3(14) . . . . ?
N451 Zn1 N121 C125 95.4(7) . . . . ?
N441 Zn1 N121 C125 171.2(7) . . . . ?
N521 Zn1 N121 C125 -89.2(7) . . . . ?
N111 Zn1 N121 C125 3.6(7) . . . . ?
N511 Zn1 N121 N122 145.5(10) . . . . ?
N451 Zn1 N121 N122 -88.8(9) . . . . ?
N441 Zn1 N121 N122 -13.0(9) . . . . ?
N521 Zn1 N121 N122 86.6(9) . . . . ?
N111 Zn1 N121 N122 179.4(9) . . . . ?
C125 N121 N122 C123 -2.3(10) . . . . ?
Zn1 N121 N122 C123 -178.4(7) . . . . ?
C125 N121 N122 C131 -166.1(8) . . . . ?
Zn1 N121 N122 C131 17.7(13) . . . . ?
N121 N122 C123 C124 2.5(11) . . . . ?
C131 N122 C123 C124 164.7(9) . . . . ?
N122 C123 C124 C125 -1.7(11) . . . . ?
N122 N121 C125 C124 1.2(11) . . . . ?
Zn1 N121 C125 C124 178.4(7) . . . . ?
N122 N121 C125 C112 179.2(8) . . . . ?
Zn1 N121 C125 C112 -3.6(11) . . . . ?
C123 C124 C125 N121 0.2(11) . . . . ?
C123 C124 C125 C112 -177.3(10) . . . . ?
N111 C112 C125 N121 0.7(13) . . . . ?
C113 C112 C125 N121 -174.7(9) . . . . ?
N111 C112 C125 C124 178.3(11) . . . . ?
C113 C112 C125 C124 2.8(17) . . . . ?
C123 N122 C131 C132 -85.7(11) . . . . ?
N121 N122 C131 C132 75.1(10) . . . . ?
N122 C131 C132 C137 14.8(12) . . . . ?
N122 C131 C132 C133 -167.7(7) . . . . ?
C137 C132 C133 C134 0.0(13) . . . . ?
C131 C132 C133 C134 -177.7(8) . . . . ?
C132 C133 C134 C135 0.0(13) . . . . ?
C132 C133 C134 C138 -177.9(8) . . . . ?
C133 C134 C135 C136 -0.2(13) . . . . ?
C138 C134 C135 C136 177.7(8) . . . . ?
C134 C135 C136 C137 0.5(14) . . . . ?
C135 C136 C137 C132 -0.6(15) . . . . ?
C133 C132 C137 C136 0.3(13) . . . . ?
C131 C132 C137 C136 177.9(8) . . . . ?
C133 C134 C138 N142 -164.4(8) . . . . ?
C135 C134 C138 N142 17.7(12) . . . . ?
N211 Zn3 N141 C145 88.9(6) . . . . ?
N611 Zn3 N141 C145 -95.4(6) . . . . ?
N151 Zn3 N141 C145 -1.3(6) . . . . ?
N621 Zn3 N141 C145 -43.8(11) . . . . ?
N221 Zn3 N141 C145 165.3(6) . . . . ?
N211 Zn3 N141 N142 -97.0(8) . . . . ?
N611 Zn3 N141 N142 78.7(8) . . . . ?
N151 Zn3 N141 N142 172.8(8) . . . . ?
N621 Zn3 N141 N142 130.3(9) . . . . ?
N221 Zn3 N141 N142 -20.6(8) . . . . ?
C145 N141 N142 C143 0.2(9) . . . . ?
Zn3 N141 N142 C143 -174.3(6) . . . . ?
C145 N141 N142 C138 -170.6(7) . . . . ?
Zn3 N141 N142 C138 14.8(12) . . . . ?
C134 C138 N142 C143 -95.0(11) . . . . ?
C134 C138 N142 N141 73.9(10) . . . . ?
N141 N142 C143 C144 -0.4(10) . . . . ?
C138 N142 C143 C144 169.4(8) . . . . ?
N142 C143 C144 C145 0.4(10) . . . . ?
N142 N141 C145 C144 0.0(9) . . . . ?
Zn3 N141 C145 C144 176.1(6) . . . . ?
N142 N141 C145 C152 -177.6(7) . . . . ?
Zn3 N141 C145 C152 -1.5(10) . . . . ?
C143 C144 C145 N141 -0.3(10) . . . . ?
C143 C144 C145 C152 177.0(8) . . . . ?
N211 Zn3 N151 C156 84.0(7) . . . . ?
N611 Zn3 N151 C156 -93.4(7) . . . . ?
N141 Zn3 N151 C156 177.6(7) . . . . ?
N621 Zn3 N151 C156 -16.2(7) . . . . ?
N221 Zn3 N151 C156 99.5(12) . . . . ?
N211 Zn3 N151 C152 -89.3(6) . . . . ?
N611 Zn3 N151 C152 93.3(6) . . . . ?
N141 Zn3 N151 C152 4.2(6) . . . . ?
N621 Zn3 N151 C152 170.5(6) . . . . ?
N221 Zn3 N151 C152 -73.9(13) . . . . ?
C156 N151 C152 C153 -5.1(13) . . . . ?
Zn3 N151 C152 C153 168.9(7) . . . . ?
C156 N151 C152 C145 179.8(7) . . . . ?
Zn3 N151 C152 C145 -6.1(9) . . . . ?
N141 C145 C152 C153 -170.2(8) . . . . ?
C144 C145 C152 C153 12.6(14) . . . . ?
N141 C145 C152 N151 5.0(11) . . . . ?
C144 C145 C152 N151 -172.1(8) . . . . ?
N151 C152 C153 C154 4.5(14) . . . . ?
C145 C152 C153 C154 179.2(8) . . . . ?
C152 C153 C154 C155 -2.6(14) . . . . ?
C153 C154 C155 C156 1.8(14) . . . . ?
C152 N151 C156 C155 4.0(12) . . . . ?
Zn3 N151 C156 C155 -169.4(6) . . . . ?
C154 C155 C156 N151 -2.6(14) . . . . ?
N611 Zn3 N211 C212 -29(3) . . . . ?
N151 Zn3 N211 C212 177.7(6) . . . . ?
N141 Zn3 N211 C212 102.0(7) . . . . ?
N621 Zn3 N211 C212 -93.3(7) . . . . ?
N221 Zn3 N211 C212 1.3(6) . . . . ?
N611 Zn3 N211 C216 156(2) . . . . ?
N151 Zn3 N211 C216 2.9(7) . . . . ?
N141 Zn3 N211 C216 -72.8(7) . . . . ?
N621 Zn3 N211 C216 92.0(7) . . . . ?
N221 Zn3 N211 C216 -173.4(8) . . . . ?
C216 N211 C212 C213 0.6(13) . . . . ?
Zn3 N211 C212 C213 -174.4(6) . . . . ?
C216 N211 C212 C225 -179.1(8) . . . . ?
Zn3 N211 C212 C225 5.8(10) . . . . ?
N211 C212 C213 C214 -1.6(14) . . . . ?
C225 C212 C213 C214 178.1(9) . . . . ?
C212 C213 C214 C215 1.8(15) . . . . ?
C213 C214 C215 C216 -1.1(16) . . . . ?
C212 N211 C216 C215 0.1(14) . . . . ?
Zn3 N211 C216 C215 174.7(7) . . . . ?
C214 C215 C216 N211 0.1(15) . . . . ?
N211 Zn3 N221 C225 -8.4(6) . . . . ?
N611 Zn3 N221 C225 168.7(6) . . . . ?
N151 Zn3 N221 C225 -24.3(14) . . . . ?
N141 Zn3 N221 C225 -99.4(6) . . . . ?
N621 Zn3 N221 C225 90.5(6) . . . . ?
N211 Zn3 N221 N222 -171.2(9) . . . . ?
N611 Zn3 N221 N222 5.9(9) . . . . ?
N151 Zn3 N221 N222 172.9(9) . . . . ?
N141 Zn3 N221 N222 97.8(9) . . . . ?
N621 Zn3 N221 N222 -72.3(9) . . . . ?
C225 N221 N222 C223 0.8(9) . . . . ?
Zn3 N221 N222 C223 164.3(7) . . . . ?
C225 N221 N222 C231 179.8(7) . . . . ?
Zn3 N221 N222 C231 -16.7(13) . . . . ?
N221 N222 C223 C224 -0.5(10) . . . . ?
C231 N222 C223 C224 -179.5(7) . . . . ?
N222 C223 C224 C225 0.1(10) . . . . ?
N222 N221 C225 C224 -0.7(9) . . . . ?
Zn3 N221 C225 C224 -169.9(6) . . . . ?
N222 N221 C225 C212 -176.3(7) . . . . ?
Zn3 N221 C225 C212 14.4(9) . . . . ?
C223 C224 C225 N221 0.4(10) . . . . ?
C223 C224 C225 C212 175.2(9) . . . . ?
N211 C212 C225 N221 -14.0(12) . . . . ?
C213 C212 C225 N221 166.2(8) . . . . ?
N211 C212 C225 C224 171.5(9) . . . . ?
C213 C212 C225 C224 -8.2(16) . . . . ?
C223 N222 C231 C232 -94.7(10) . . . . ?
N221 N222 C231 C232 86.4(10) . . . . ?
N222 C231 C232 C237 4.8(13) . . . . ?
N222 C231 C232 C233 -173.6(8) . . . . ?
C237 C232 C233 C234 1.2(13) . . . . ?
C231 C232 C233 C234 179.7(8) . . . . ?
C232 C233 C234 C235 -0.1(13) . . . . ?
C232 C233 C234 C238 -177.6(9) . . . . ?
C233 C234 C235 C236 -0.1(14) . . . . ?
C238 C234 C235 C236 177.4(9) . . . . ?
C234 C235 C236 C237 -0.8(14) . . . . ?
C233 C232 C237 C236 -2.1(14) . . . . ?
C231 C232 C237 C236 179.6(8) . . . . ?
C235 C236 C237 C232 1.9(14) . . . . ?
C235 C234 C238 N242 170.5(9) . . . . ?
C233 C234 C238 N242 -12.0(13) . . . . ?
N311 Zn2 N241 C245 173.5(5) . . . . ?
N251 Zn2 N241 C245 -10.3(5) . . . . ?
N541 Zn2 N241 C245 43.0(10) . . . . ?
N321 Zn2 N241 C245 -110.4(6) . . . . ?
N551 Zn2 N241 C245 76.7(6) . . . . ?
N311 Zn2 N241 N242 24.8(8) . . . . ?
N251 Zn2 N241 N242 -159.0(8) . . . . ?
N541 Zn2 N241 N242 -105.7(10) . . . . ?
N321 Zn2 N241 N242 100.9(8) . . . . ?
N551 Zn2 N241 N242 -72.1(8) . . . . ?
C245 N241 N242 C243 0.7(9) . . . . ?
Zn2 N241 N242 C243 150.9(7) . . . . ?
C245 N241 N242 C238 170.2(7) . . . . ?
Zn2 N241 N242 C238 -39.5(11) . . . . ?
C234 C238 N242 C243 95.2(11) . . . . ?
C234 C238 N242 N241 -72.5(10) . . . . ?
N241 N242 C243 C244 -0.9(10) . . . . ?
C238 N242 C243 C244 -169.4(8) . . . . ?
N242 C243 C244 C245 0.7(11) . . . . ?
N242 N241 C245 C244 -0.2(9) . . . . ?
Zn2 N241 C245 C244 -159.7(6) . . . . ?
N242 N241 C245 C252 176.2(7) . . . . ?
Zn2 N241 C245 C252 16.7(9) . . . . ?
C243 C244 C245 N241 -0.3(11) . . . . ?
C243 C244 C245 C252 -176.1(9) . . . . ?
N311 Zn2 N251 C252 38(3) . . . . ?
N541 Zn2 N251 C252 -161.7(6) . . . . ?
N241 Zn2 N251 C252 2.6(6) . . . . ?
N321 Zn2 N251 C252 93.6(6) . . . . ?
N551 Zn2 N251 C252 -86.1(6) . . . . ?
N311 Zn2 N251 C256 -141(2) . . . . ?
N541 Zn2 N251 C256 19.7(6) . . . . ?
N241 Zn2 N251 C256 -176.1(7) . . . . ?
N321 Zn2 N251 C256 -85.0(6) . . . . ?
N551 Zn2 N251 C256 95.3(6) . . . . ?
C256 N251 C252 C253 2.9(13) . . . . ?
Zn2 N251 C252 C253 -175.8(7) . . . . ?
C256 N251 C252 C245 -176.1(7) . . . . ?
Zn2 N251 C252 C245 5.1(10) . . . . ?
N241 C245 C252 N251 -15.0(12) . . . . ?
C244 C245 C252 N251 160.5(9) . . . . ?
N241 C245 C252 C253 165.9(9) . . . . ?
C244 C245 C252 C253 -18.5(16) . . . . ?
N251 C252 C253 C254 -2.6(14) . . . . ?
C245 C252 C253 C254 176.3(9) . . . . ?
C252 C253 C254 C255 -0.6(16) . . . . ?
C253 C254 C255 C256 3.4(16) . . . . ?
C252 N251 C256 C255 -0.1(12) . . . . ?
Zn2 N251 C256 C255 178.6(6) . . . . ?
C254 C255 C256 N251 -3.0(14) . . . . ?
N251 Zn2 N311 C312 52(3) . . . . ?
N541 Zn2 N311 C312 -108.1(7) . . . . ?
N241 Zn2 N311 C312 86.9(7) . . . . ?
N321 Zn2 N311 C312 -4.7(7) . . . . ?
N551 Zn2 N311 C312 175.7(7) . . . . ?
N251 Zn2 N311 C316 -125(2) . . . . ?
N541 Zn2 N311 C316 74.1(7) . . . . ?
N241 Zn2 N311 C316 -90.9(7) . . . . ?
N321 Zn2 N311 C316 177.6(8) . . . . ?
N551 Zn2 N311 C316 -2.1(8) . . . . ?
C316 N311 C312 C313 1.7(14) . . . . ?
Zn2 N311 C312 C313 -176.2(7) . . . . ?
C316 N311 C312 C325 179.7(8) . . . . ?
Zn2 N311 C312 C325 1.8(11) . . . . ?
N311 C312 C313 C314 0.2(15) . . . . ?
C325 C312 C313 C314 -177.6(9) . . . . ?
C312 C313 C314 C315 -0.3(15) . . . . ?
C313 C314 C315 C316 -1.5(15) . . . . ?
C312 N311 C316 C315 -3.5(14) . . . . ?
Zn2 N311 C316 C315 174.3(7) . . . . ?
C314 C315 C316 N311 3.4(15) . . . . ?
N311 Zn2 N321 C325 7.0(6) . . . . ?
N251 Zn2 N321 C325 -167.5(7) . . . . ?
N541 Zn2 N321 C325 99.0(7) . . . . ?
N241 Zn2 N321 C325 -90.0(7) . . . . ?
N551 Zn2 N321 C325 10(3) . . . . ?
N311 Zn2 N321 N322 169.0(10) . . . . ?
N251 Zn2 N321 N322 -5.5(10) . . . . ?
N541 Zn2 N321 N322 -99.0(9) . . . . ?
N241 Zn2 N321 N322 72.0(9) . . . . ?
N551 Zn2 N321 N322 172(2) . . . . ?
C325 N321 N322 C323 -1.7(10) . . . . ?
Zn2 N321 N322 C323 -164.5(8) . . . . ?
C325 N321 N322 C331 -175.9(8) . . . . ?
Zn2 N321 N322 C331 21.3(14) . . . . ?
N321 N322 C323 C324 1.2(11) . . . . ?
C331 N322 C323 C324 175.1(8) . . . . ?
N322 C323 C324 C325 -0.2(10) . . . . ?
N322 N321 C325 C324 1.6(11) . . . . ?
Zn2 N321 C325 C324 170.5(6) . . . . ?
N322 N321 C325 C312 -177.5(8) . . . . ?
Zn2 N321 C325 C312 -8.7(11) . . . . ?
C323 C324 C325 N321 -0.9(11) . . . . ?
C323 C324 C325 C312 178.1(9) . . . . ?
N311 C312 C325 N321 5.1(13) . . . . ?
C313 C312 C325 N321 -177.0(9) . . . . ?
N311 C312 C325 C324 -173.9(9) . . . . ?
C313 C312 C325 C324 4.0(16) . . . . ?
C323 N322 C331 C332 -91.8(11) . . . . ?
N321 N322 C331 C332 81.5(10) . . . . ?
N322 C331 C332 C333 -142.3(7) . . . . ?
N322 C331 C332 C337 40.1(10) . . . . ?
C337 C332 C333 C334 -1.8(12) . . . . ?
C331 C332 C333 C334 -179.4(7) . . . . ?
C332 C333 C334 C335 -1.6(12) . . . . ?
C332 C333 C334 C338 -177.2(7) . . . . ?
C333 C334 C335 C336 4.3(12) . . . . ?
C338 C334 C335 C336 179.6(7) . . . . ?
C334 C335 C336 C337 -3.8(12) . . . . ?
C333 C332 C337 C336 2.4(11) . . . . ?
C331 C332 C337 C336 180.0(7) . . . . ?
C335 C336 C337 C332 0.3(12) . . . . ?
C335 C334 C338 N342 24.9(12) . . . . ?
C333 C334 C338 N342 -159.7(7) . . . . ?
N651 Zn4 N341 C345 -172.0(6) . . . . ?
N351 Zn4 N341 C345 15.9(6) . . . . ?
N411 Zn4 N341 C345 -73.7(6) . . . . ?
N421 Zn4 N341 C345 -39.4(11) . . . . ?
N641 Zn4 N341 C345 110.6(6) . . . . ?
N651 Zn4 N341 N342 -19.0(8) . . . . ?
N351 Zn4 N341 N342 168.9(8) . . . . ?
N411 Zn4 N341 N342 79.2(8) . . . . ?
N421 Zn4 N341 N342 113.6(10) . . . . ?
N641 Zn4 N341 N342 -96.4(8) . . . . ?
C345 N341 N342 C343 0.2(9) . . . . ?
Zn4 N341 N342 C343 -153.8(7) . . . . ?
C345 N341 N342 C338 -178.5(8) . . . . ?
Zn4 N341 N342 C338 27.4(12) . . . . ?
C334 C338 N342 C343 -104.9(10) . . . . ?
C334 C338 N342 N341 73.7(10) . . . . ?
N341 N342 C343 C344 -0.3(10) . . . . ?
C338 N342 C343 C344 178.4(8) . . . . ?
N342 C343 C344 C345 0.2(10) . . . . ?
N342 N341 C345 C344 -0.1(9) . . . . ?
Zn4 N341 C345 C344 162.6(6) . . . . ?
N342 N341 C345 C352 177.4(7) . . . . ?
Zn4 N341 C345 C352 -20.0(9) . . . . ?
C343 C344 C345 N341 -0.1(10) . . . . ?
C343 C344 C345 C352 -177.2(9) . . . . ?
N651 Zn4 N351 C356 109.0(17) . . . . ?
N341 Zn4 N351 C356 172.6(7) . . . . ?
N411 Zn4 N351 C356 -99.5(7) . . . . ?
N421 Zn4 N351 C356 -24.4(7) . . . . ?
N641 Zn4 N351 C356 78.2(7) . . . . ?
N651 Zn4 N351 C352 -74.0(19) . . . . ?
N341 Zn4 N351 C352 -10.3(6) . . . . ?
N411 Zn4 N351 C352 77.5(6) . . . . ?
N421 Zn4 N351 C352 152.6(6) . . . . ?
N641 Zn4 N351 C352 -104.8(6) . . . . ?
C356 N351 C352 C353 -1.0(12) . . . . ?
Zn4 N351 C352 C353 -178.4(7) . . . . ?
C356 N351 C352 C345 -179.1(7) . . . . ?
Zn4 N351 C352 C345 3.5(9) . . . . ?
N341 C345 C352 C353 -166.4(9) . . . . ?
C344 C345 C352 C353 10.6(14) . . . . ?
N341 C345 C352 N351 11.7(11) . . . . ?
C344 C345 C352 N351 -171.3(8) . . . . ?
N351 C352 C353 C354 0.1(14) . . . . ?
C345 C352 C353 C354 178.1(8) . . . . ?
C352 C353 C354 C355 0.5(13) . . . . ?
C353 C354 C355 C356 -0.2(13) . . . . ?
C354 C355 C356 N351 -0.8(14) . . . . ?
C352 N351 C356 C355 1.4(13) . . . . ?
Zn4 N351 C356 C355 178.4(7) . . . . ?
N651 Zn4 N411 C416 77.2(8) . . . . ?
N351 Zn4 N411 C416 -98.6(8) . . . . ?
N341 Zn4 N411 C416 -21.6(8) . . . . ?
N421 Zn4 N411 C416 170.4(8) . . . . ?
N641 Zn4 N411 C416 106(2) . . . . ?
N651 Zn4 N411 C412 -106.6(7) . . . . ?
N351 Zn4 N411 C412 77.6(7) . . . . ?
N341 Zn4 N411 C412 154.6(7) . . . . ?
N421 Zn4 N411 C412 -13.4(6) . . . . ?
N641 Zn4 N411 C412 -78(3) . . . . ?
C416 N411 C412 C413 0.7(14) . . . . ?
Zn4 N411 C412 C413 -175.9(7) . . . . ?
C416 N411 C412 C425 -178.1(8) . . . . ?
Zn4 N411 C412 C425 5.3(10) . . . . ?
N411 C412 C413 C414 -1.0(15) . . . . ?
C425 C412 C413 C414 177.7(9) . . . . ?
C412 C413 C414 C415 0.8(14) . . . . ?
C413 C414 C415 C416 -0.4(14) . . . . ?
C412 N411 C416 C415 -0.3(14) . . . . ?
Zn4 N411 C416 C415 175.8(8) . . . . ?
C414 C415 C416 N411 0.1(16) . . . . ?
N651 Zn4 N421 C425 116.9(6) . . . . ?
N351 Zn4 N421 C425 -69.4(6) . . . . ?
N341 Zn4 N421 C425 -16.2(11) . . . . ?
N411 Zn4 N421 C425 19.5(6) . . . . ?
N641 Zn4 N421 C425 -165.5(6) . . . . ?
N651 Zn4 N421 N422 -95.6(8) . . . . ?
N351 Zn4 N421 N422 78.0(8) . . . . ?
N341 Zn4 N421 N422 131.3(9) . . . . ?
N411 Zn4 N421 N422 167.0(9) . . . . ?
N641 Zn4 N421 N422 -18.1(9) . . . . ?
C425 N421 N422 C423 -1.5(10) . . . . ?
Zn4 N421 N422 C423 -150.0(7) . . . . ?
C425 N421 N422 C431 -166.1(8) . . . . ?
Zn4 N421 N422 C431 45.5(12) . . . . ?
N421 N422 C423 C424 2.0(11) . . . . ?
C431 N422 C423 C424 165.3(9) . . . . ?
N422 C423 C424 C425 -1.7(11) . . . . ?
N422 N421 C425 C424 0.4(10) . . . . ?
Zn4 N421 C425 C424 157.9(6) . . . . ?
N422 N421 C425 C412 178.0(8) . . . . ?
Zn4 N421 C425 C412 -24.5(11) . . . . ?
C423 C424 C425 N421 0.8(11) . . . . ?
C423 C424 C425 C412 -176.5(10) . . . . ?
N411 C412 C425 N421 13.4(13) . . . . ?
C413 C412 C425 N421 -165.4(9) . . . . ?
N411 C412 C425 C424 -169.5(9) . . . . ?
C413 C412 C425 C424 11.7(16) . . . . ?
N421 N422 C431 C432 72.7(10) . . . . ?
C423 N422 C431 C432 -89.2(11) . . . . ?
N422 C431 C432 C433 -137.8(8) . . . . ?
N422 C431 C432 C437 44.1(11) . . . . ?
C437 C432 C433 C434 1.8(12) . . . . ?
C431 C432 C433 C434 -176.4(7) . . . . ?
C432 C433 C434 C435 -0.1(12) . . . . ?
C432 C433 C434 C438 178.3(7) . . . . ?
C433 C434 C435 C436 -1.8(12) . . . . ?
C438 C434 C435 C436 179.8(7) . . . . ?
C434 C435 C436 C437 2.0(12) . . . . ?
C435 C436 C437 C432 -0.3(13) . . . . ?
C433 C432 C437 C436 -1.6(12) . . . . ?
C431 C432 C437 C436 176.6(8) . . . . ?
C433 C434 C438 N442 -170.4(7) . . . . ?
C435 C434 C438 N442 8.0(11) . . . . ?
N121 Zn1 N441 C445 -98.4(6) . . . . ?
N511 Zn1 N441 C445 87.8(6) . . . . ?
N451 Zn1 N441 C445 -9.2(6) . . . . ?
N521 Zn1 N441 C445 164.5(6) . . . . ?
N111 Zn1 N441 C445 -14.7(16) . . . . ?
N121 Zn1 N441 N442 88.4(8) . . . . ?
N511 Zn1 N441 N442 -85.5(8) . . . . ?
N451 Zn1 N441 N442 177.6(8) . . . . ?
N521 Zn1 N441 N442 -8.7(8) . . . . ?
N111 Zn1 N441 N442 172.1(10) . . . . ?
C445 N441 N442 C443 -1.3(9) . . . . ?
Zn1 N441 N442 C443 172.3(6) . . . . ?
C445 N441 N442 C438 -176.7(7) . . . . ?
Zn1 N441 N442 C438 -3.2(12) . . . . ?
C434 C438 N442 N441 84.9(9) . . . . ?
C434 C438 N442 C443 -89.7(10) . . . . ?
N441 N442 C443 C444 1.3(10) . . . . ?
C438 N442 C443 C444 176.5(8) . . . . ?
N442 C443 C444 C445 -0.7(10) . . . . ?
N442 N441 C445 C444 0.8(9) . . . . ?
Zn1 N441 C445 C444 -174.7(5) . . . . ?
N442 N441 C445 C452 -175.1(7) . . . . ?
Zn1 N441 C445 C452 9.5(10) . . . . ?
C443 C444 C445 N441 -0.1(10) . . . . ?
C443 C444 C445 C452 175.2(9) . . . . ?
N121 Zn1 N451 C456 -68.7(8) . . . . ?
N511 Zn1 N451 C456 97.4(8) . . . . ?
N441 Zn1 N451 C456 -172.0(8) . . . . ?
N521 Zn1 N451 C456 142.8(14) . . . . ?
N111 Zn1 N451 C456 6.8(8) . . . . ?
N121 Zn1 N451 C452 111.3(6) . . . . ?
N511 Zn1 N451 C452 -82.5(6) . . . . ?
N441 Zn1 N451 C452 8.1(6) . . . . ?
N521 Zn1 N451 C452 -37.1(19) . . . . ?
N111 Zn1 N451 C452 -173.1(6) . . . . ?
C456 N451 C452 C453 -0.5(13) . . . . ?
Zn1 N451 C452 C453 179.4(7) . . . . ?
C456 N451 C452 C445 174.3(8) . . . . ?
Zn1 N451 C452 C445 -5.8(10) . . . . ?
N441 C445 C452 C453 172.2(8) . . . . ?
C444 C445 C452 C453 -2.7(15) . . . . ?
N441 C445 C452 N451 -2.6(12) . . . . ?
C444 C445 C452 N451 -177.6(9) . . . . ?
N451 C452 C453 C454 1.2(15) . . . . ?
C445 C452 C453 C454 -173.1(9) . . . . ?
C452 C453 C454 C455 -0.7(15) . . . . ?
C453 C454 C455 C456 -0.5(15) . . . . ?
C452 N451 C456 C455 -0.8(14) . . . . ?
Zn1 N451 C456 C455 179.2(8) . . . . ?
C454 C455 C456 N451 1.3(16) . . . . ?
N121 Zn1 N511 C512 -51.3(13) . . . . ?
N451 Zn1 N511 C512 -176.4(6) . . . . ?
N441 Zn1 N511 C512 107.8(6) . . . . ?
N521 Zn1 N511 C512 10.0(6) . . . . ?
N111 Zn1 N511 C512 -84.0(6) . . . . ?
N121 Zn1 N511 C516 121.3(11) . . . . ?
N451 Zn1 N511 C516 -3.8(7) . . . . ?
N441 Zn1 N511 C516 -79.6(7) . . . . ?
N521 Zn1 N511 C516 -177.4(7) . . . . ?
N111 Zn1 N511 C516 88.6(7) . . . . ?
C516 N511 C512 C513 -1.8(12) . . . . ?
Zn1 N511 C512 C513 171.3(6) . . . . ?
C516 N511 C512 N522 177.7(7) . . . . ?
Zn1 N511 C512 N522 -9.2(9) . . . . ?
N511 C512 C513 C514 0.5(13) . . . . ?
N522 C512 C513 C514 -179.1(8) . . . . ?
C512 C513 C514 C515 1.3(14) . . . . ?
C513 C514 C515 C516 -1.5(15) . . . . ?
C512 N511 C516 C515 1.5(13) . . . . ?
Zn1 N511 C516 C515 -170.9(7) . . . . ?
C514 C515 C516 N511 0.1(15) . . . . ?
N121 Zn1 N521 C525 -15.3(9) . . . . ?
N511 Zn1 N521 C525 179.6(9) . . . . ?
N451 Zn1 N521 C525 133.1(15) . . . . ?
N441 Zn1 N521 C525 89.1(9) . . . . ?
N111 Zn1 N521 C525 -91.1(9) . . . . ?
N121 Zn1 N521 N522 156.0(5) . . . . ?
N511 Zn1 N521 N522 -9.0(5) . . . . ?
N451 Zn1 N521 N522 -55.6(18) . . . . ?
N441 Zn1 N521 N522 -99.6(5) . . . . ?
N111 Zn1 N521 N522 80.3(5) . . . . ?
C525 N521 N522 C523 0.2(9) . . . . ?
Zn1 N521 N522 C523 -174.6(5) . . . . ?
C525 N521 N522 C512 -177.6(7) . . . . ?
Zn1 N521 N522 C512 7.6(8) . . . . ?
N511 C512 N522 N521 0.6(11) . . . . ?
C513 C512 N522 N521 -179.8(7) . . . . ?
N511 C512 N522 C523 -176.5(8) . . . . ?
C513 C512 N522 C523 3.0(14) . . . . ?
N521 N522 C523 C524 0.2(10) . . . . ?
C512 N522 C523 C524 177.5(8) . . . . ?
N522 C523 C524 C525 -0.6(10) . . . . ?
C523 C524 C525 N521 0.7(10) . . . . ?
C523 C524 C525 C531 176.3(8) . . . . ?
N522 N521 C525 C524 -0.6(9) . . . . ?
Zn1 N521 C525 C524 171.1(7) . . . . ?
N522 N521 C525 C531 -176.4(7) . . . . ?
Zn1 N521 C525 C531 -4.7(13) . . . . ?
C524 C525 C531 C532 -83.9(11) . . . . ?
N521 C525 C531 C532 91.3(10) . . . . ?
C525 C531 C532 C533 179.2(9) . . . . ?
C525 C531 C532 C537 -0.4(13) . . . . ?
C537 C532 C533 C534 -2.0(15) . . . . ?
C531 C532 C533 C534 178.4(9) . . . . ?
C532 C533 C534 C535 1.9(15) . . . . ?
C532 C533 C534 C538 -174.3(9) . . . . ?
N542 C538 C534 C533 -166.4(9) 2_666 . . . ?
N542 C538 C534 C535 17.6(14) 2_666 . . . ?
C533 C534 C535 C536 -0.6(14) . . . . ?
C538 C534 C535 C536 175.4(10) . . . . ?
C534 C535 C536 C537 -0.5(15) . . . . ?
C535 C536 C537 C532 0.4(15) . . . . ?
C533 C532 C537 C536 0.9(14) . . . . ?
C531 C532 C537 C536 -179.5(9) . . . . ?
N311 Zn2 N541 N542 87.8(9) . . . . ?
N251 Zn2 N541 N542 -90.0(9) . . . . ?
N241 Zn2 N541 N542 -141.5(8) . . . . ?
N321 Zn2 N541 N542 11.1(9) . . . . ?
N551 Zn2 N541 N542 -176.3(9) . . . . ?
N311 Zn2 N541 C545 -107.2(6) . . . . ?
N251 Zn2 N541 C545 75.0(6) . . . . ?
N241 Zn2 N541 C545 23.6(11) . . . . ?
N321 Zn2 N541 C545 176.1(6) . . . . ?
N551 Zn2 N541 C545 -11.3(6) . . . . ?
C545 N541 N542 C543 1.2(9) . . . . ?
Zn2 N541 N542 C543 167.3(7) . . . . ?
C545 N541 N542 C538 169.2(7) . . . 2_666 ?
Zn2 N541 N542 C538 -24.7(13) . . . 2_666 ?
N541 N542 C543 C544 -1.4(10) . . . . ?
C538 N542 C543 C544 -168.3(8) 2_666 . . . ?
N542 C543 C544 C545 1.1(10) . . . . ?
N542 N541 C545 C544 -0.5(10) . . . . ?
Zn2 N541 C545 C544 -170.4(6) . . . . ?
N542 N541 C545 C552 -179.2(7) . . . . ?
Zn2 N541 C545 C552 10.8(10) . . . . ?
C543 C544 C545 N541 -0.4(11) . . . . ?
C543 C544 C545 C552 178.1(9) . . . . ?
N311 Zn2 N551 C556 -85.6(7) . . . . ?
N251 Zn2 N551 C556 89.0(7) . . . . ?
N541 Zn2 N551 C556 -179.4(7) . . . . ?
N241 Zn2 N551 C556 11.8(7) . . . . ?
N321 Zn2 N551 C556 -89(2) . . . . ?
N311 Zn2 N551 C552 104.2(6) . . . . ?
N251 Zn2 N551 C552 -81.2(6) . . . . ?
N541 Zn2 N551 C552 10.5(6) . . . . ?
N241 Zn2 N551 C552 -158.4(6) . . . . ?
N321 Zn2 N551 C552 101(2) . . . . ?
C556 N551 C552 C553 -1.5(12) . . . . ?
Zn2 N551 C552 C553 169.4(7) . . . . ?
C556 N551 C552 C545 -179.3(8) . . . . ?
Zn2 N551 C552 C545 -8.5(9) . . . . ?
N541 C545 C552 N551 -1.1(12) . . . . ?
C544 C545 C552 N551 -179.5(9) . . . . ?
N541 C545 C552 C553 -178.8(8) . . . . ?
C544 C545 C552 C553 2.7(15) . . . . ?
N551 C552 C553 C554 1.0(13) . . . . ?
C545 C552 C553 C554 178.7(8) . . . . ?
C552 C553 C554 C555 0.3(14) . . . . ?
C553 C554 C555 C556 -1.1(14) . . . . ?
C552 N551 C556 C555 0.7(13) . . . . ?
Zn2 N551 C556 C555 -168.8(6) . . . . ?
C554 C555 C556 N551 0.6(14) . . . . ?
N211 Zn3 N611 C616 114(3) . . . . ?
N151 Zn3 N611 C616 -92.9(9) . . . . ?
N141 Zn3 N611 C616 -17.3(9) . . . . ?
N621 Zn3 N611 C616 179.1(9) . . . . ?
N221 Zn3 N611 C616 84.1(9) . . . . ?
N211 Zn3 N611 C612 -72(3) . . . . ?
N151 Zn3 N611 C612 80.4(7) . . . . ?
N141 Zn3 N611 C612 156.0(7) . . . . ?
N621 Zn3 N611 C612 -7.6(6) . . . . ?
N221 Zn3 N611 C612 -102.6(7) . . . . ?
C616 N611 C612 C613 -0.6(14) . . . . ?
Zn3 N611 C612 C613 -174.5(7) . . . . ?
C616 N611 C612 C625 177.1(9) . . . . ?
Zn3 N611 C612 C625 3.2(11) . . . . ?
N611 C612 C613 C614 0.3(14) . . . . ?
C625 C612 C613 C614 -177.2(10) . . . . ?
C612 C613 C614 C615 0.4(15) . . . . ?
C613 C614 C615 C616 -0.7(15) . . . . ?
C612 N611 C616 C615 0.2(16) . . . . ?
Zn3 N611 C616 C615 173.2(7) . . . . ?
C614 C615 C616 N611 0.4(15) . . . . ?
N211 Zn3 N621 N622 -20.9(10) . . . . ?
N611 Zn3 N621 N622 164.3(10) . . . . ?
N151 Zn3 N621 N622 70.0(10) . . . . ?
N141 Zn3 N621 N622 110.9(10) . . . . ?
N221 Zn3 N621 N622 -97.8(10) . . . . ?
N211 Zn3 N621 C625 -174.5(6) . . . . ?
N611 Zn3 N621 C625 10.8(6) . . . . ?
N151 Zn3 N621 C625 -83.6(6) . . . . ?
N141 Zn3 N621 C625 -42.7(11) . . . . ?
N221 Zn3 N621 C625 108.6(6) . . . . ?
C625 N621 N622 C623 -2.5(11) . . . . ?
Zn3 N621 N622 C623 -156.7(8) . . . . ?
C625 N621 N622 C631 -175.0(8) . . . . ?
Zn3 N621 N622 C631 30.8(15) . . . . ?
N621 N622 C623 C624 2.8(12) . . . . ?
C631 N622 C623 C624 174.9(9) . . . . ?
N622 C623 C624 C625 -1.9(12) . . . . ?
N622 N621 C625 C612 -175.9(9) . . . . ?
Zn3 N621 C625 C612 -13.3(11) . . . . ?
N622 N621 C625 C624 1.3(10) . . . . ?
Zn3 N621 C625 C624 163.9(6) . . . . ?
N611 C612 C625 N621 7.4(14) . . . . ?
C613 C612 C625 N621 -175.1(9) . . . . ?
N611 C612 C625 C624 -169.1(9) . . . . ?
C613 C612 C625 C624 8.5(17) . . . . ?
C623 C624 C625 N621 0.4(11) . . . . ?
C623 C624 C625 C612 177.2(10) . . . . ?
N621 N622 C631 C632 71.7(12) . . . . ?
C623 N622 C631 C632 -99.5(11) . . . . ?
N622 C631 C632 C637 -146.4(8) . . . . ?
N622 C631 C632 C633 34.5(13) . . . . ?
C635 C634 C633 C632 1.0(14) . . . . ?
C638 C634 C633 C632 -175.6(8) . . . . ?
C637 C632 C633 C634 1.6(14) . . . . ?
C631 C632 C633 C634 -179.3(9) . . . . ?
C633 C634 C635 C636 -1.1(13) . . . . ?
C638 C634 C635 C636 175.5(8) . . . . ?
C634 C635 C636 C637 -1.5(14) . . . . ?
C635 C636 C637 C632 4.2(15) . . . . ?
C633 C632 C637 C636 -4.1(14) . . . . ?
C631 C632 C637 C636 176.7(9) . . . . ?
N651 Zn4 N641 C645 -8.3(6) . . . . ?
N351 Zn4 N641 C645 167.1(6) . . . . ?
N341 Zn4 N641 C645 89.7(6) . . . . ?
N411 Zn4 N641 C645 -38(3) . . . . ?
N421 Zn4 N641 C645 -100.8(6) . . . . ?
N651 Zn4 N641 N642 -170.3(9) . . . . ?
N351 Zn4 N641 N642 5.1(9) . . . . ?
N341 Zn4 N641 N642 -72.3(9) . . . . ?
N411 Zn4 N641 N642 160(2) . . . . ?
N421 Zn4 N641 N642 97.2(9) . . . . ?
C645 N641 N642 C643 -1.2(9) . . . . ?
Zn4 N641 N642 C643 161.4(7) . . . . ?
C645 N641 N642 C638 -178.8(7) . . . 2_666 ?
Zn4 N641 N642 C638 -16.2(13) . . . 2_666 ?
N641 N642 C643 C644 1.6(10) . . . . ?
C638 N642 C643 C644 179.1(8) 2_666 . . . ?
N642 C643 C644 C645 -1.3(10) . . . . ?
N642 N641 C645 C644 0.3(10) . . . . ?
Zn4 N641 C645 C644 -168.6(6) . . . . ?
N642 N641 C645 C652 -179.2(7) . . . . ?
Zn4 N641 C645 C652 11.8(10) . . . . ?
C643 C644 C645 N641 0.6(11) . . . . ?
C643 C644 C645 C652 -179.9(9) . . . . ?
N351 Zn4 N651 C652 -28(2) . . . . ?
N341 Zn4 N651 C652 -89.9(6) . . . . ?
N411 Zn4 N651 C652 -179.0(6) . . . . ?
N421 Zn4 N651 C652 105.3(6) . . . . ?
N641 Zn4 N651 C652 3.8(6) . . . . ?
N351 Zn4 N651 C656 152.5(15) . . . . ?
N341 Zn4 N651 C656 90.3(7) . . . . ?
N411 Zn4 N651 C656 1.3(7) . . . . ?
N421 Zn4 N651 C656 -74.4(7) . . . . ?
N641 Zn4 N651 C656 -176.0(7) . . . . ?
C656 N651 C652 C653 -1.3(12) . . . . ?
Zn4 N651 C652 C653 178.9(6) . . . . ?
C656 N651 C652 C645 -179.1(7) . . . . ?
Zn4 N651 C652 C645 1.2(10) . . . . ?
N641 C645 C652 N651 -9.3(12) . . . . ?
C644 C645 C652 N651 171.2(9) . . . . ?
N641 C645 C652 C653 172.9(8) . . . . ?
C644 C645 C652 C653 -6.6(15) . . . . ?
N651 C652 C653 C654 0.3(13) . . . . ?
C645 C652 C653 C654 177.9(8) . . . . ?
C652 C653 C654 C655 -0.4(14) . . . . ?
C653 C654 C655 C656 1.6(14) . . . . ?
C652 N651 C656 C655 2.6(13) . . . . ?
Zn4 N651 C656 C655 -177.6(7) . . . . ?
C654 C655 C656 N651 -2.7(14) . . . . ?
