#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324996.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_4324996
loop_
_publ_author_name
'Glen E. Alliger'
'Peter Müller'
'Loi H. Do'
'Christopher C. Cummins'
'Daniel G. Nocera'
_publ_section_title
;
 Family of Cofacial Bimetallic Complexes of a Hexaanionic Carboxamide
 Cryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4107
_journal_page_last               4115
_journal_paper_doi               10.1021/ic200143b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C85.5 H115.5 K2 N12.5 O19.5 Zn2'
_chemical_formula_weight         1839.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2621(14)
_cell_length_b                   35.414(2)
_cell_length_c                   27.293(2)
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.72
_cell_volume                     19834(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            214790
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7587
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             7760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.46
_platon_squeeze_details
;
;
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.308(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2932
_refine_ls_number_reflns         52943
_refine_ls_number_restraints     7938
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                37929
_reflns_number_total             52943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200143b_si_006.cif
_cod_data_source_block           08259_sq
_cod_original_cell_volume        19833(2)
_cod_original_formula_sum        'C85.50 H115.50 K2 N12.50 O19.50 Zn2'
_cod_database_code               4324996
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'
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 0.494047(19) 0.287316(11) 0.755134(14) 0.02798(9) Uani 1 1 d U . .
N1 N 0.49100(14) 0.22668(8) 0.76021(11) 0.0293(6) Uani 1 1 d U . .
C101 C 0.56001(19) 0.21547(10) 0.78918(14) 0.0329(7) Uani 1 1 d U . .
H10C H 0.5805 0.2107 0.7634 0.039 Uiso 1 1 calc R . .
H10D H 0.5619 0.1918 0.8090 0.039 Uiso 1 1 calc R . .
C102 C 0.5982(2) 0.24677(10) 0.82834(14) 0.0356(8) Uani 1 1 d U . .
H10A H 0.5827 0.2488 0.8577 0.043 Uiso 1 1 calc R . .
H10B H 0.6452 0.2405 0.8438 0.043 Uiso 1 1 calc R . .
N101 N 0.58793(15) 0.28275(8) 0.79945(11) 0.0280(6) Uani 1 1 d U . .
O101 O 0.68866(13) 0.30404(7) 0.85641(10) 0.0394(6) Uani 1 1 d U . .
C103 C 0.63481(16) 0.30733(9) 0.81646(13) 0.0262(6) Uani 1 1 d DU . .
C201 C 0.46338(19) 0.21363(10) 0.70361(14) 0.0331(7) Uani 1 1 d U . .
H20A H 0.4152 0.2128 0.6905 0.040 Uiso 1 1 calc R . .
H20B H 0.4793 0.1878 0.7013 0.040 Uiso 1 1 calc R . .
C202 C 0.48366(18) 0.24023(10) 0.66962(14) 0.0308(7) Uani 1 1 d U . .
H20C H 0.5314 0.2389 0.6797 0.037 Uiso 1 1 calc R . .
H20D H 0.4619 0.2331 0.6317 0.037 Uiso 1 1 calc R . .
N201 N 0.46458(15) 0.27910(8) 0.67787(11) 0.0284(6) Uani 1 1 d U . .
O201 O 0.44004(14) 0.29561(7) 0.59101(10) 0.0352(6) Uani 1 1 d U . .
C203 C 0.44243(16) 0.30191(9) 0.63628(13) 0.0253(6) Uani 1 1 d DU . .
C301 C 0.4488(2) 0.21925(11) 0.78947(16) 0.0388(8) Uani 1 1 d U . .
H30C H 0.4761 0.2165 0.8278 0.047 Uiso 1 1 calc R . .
H30D H 0.4251 0.1952 0.7768 0.047 Uiso 1 1 calc R . .
C302 C 0.3998(2) 0.25100(11) 0.78195(18) 0.0441(9) Uani 1 1 d U . .
H30A H 0.3670 0.2510 0.7450 0.053 Uiso 1 1 calc R . .
H30B H 0.3769 0.2474 0.8063 0.053 Uiso 1 1 calc R . .
N301 N 0.43551(17) 0.28719(9) 0.79351(13) 0.0356(7) Uani 1 1 d U . .
O301 O 0.37739(17) 0.30811(9) 0.84169(14) 0.0572(8) Uani 1 1 d U . .
C303 C 0.4210(2) 0.31155(12) 0.82390(15) 0.0402(8) Uani 1 1 d DU . .
Zn2 Zn 0.50944(2) 0.468622(11) 0.746431(16) 0.03179(10) Uani 1 1 d U . .
N2 N 0.50732(16) 0.52977(8) 0.74039(14) 0.0359(6) Uani 1 1 d U . .
C111 C 0.57699(19) 0.54104(10) 0.76177(17) 0.0395(8) Uani 1 1 d U . .
H11C H 0.5814 0.5668 0.7767 0.047 Uiso 1 1 calc R . .
H11D H 0.5928 0.5415 0.7325 0.047 Uiso 1 1 calc R . .
C112 C 0.61876(19) 0.51390(10) 0.80478(16) 0.0386(8) Uani 1 1 d U . .
H11E H 0.6655 0.5195 0.8143 0.046 Uiso 1 1 calc R . .
H11F H 0.6091 0.5169 0.8371 0.046 Uiso 1 1 calc R . .
N102 N 0.60433(15) 0.47505(8) 0.78471(13) 0.0341(7) Uani 1 1 d U . .
O102 O 0.70346(13) 0.45406(7) 0.84438(11) 0.0409(6) Uani 1 1 d U . .
C110 C 0.65058(18) 0.44929(10) 0.80659(14) 0.0325(7) Uani 1 1 d DU . .
C211 C 0.4733(2) 0.53756(11) 0.68293(16) 0.0400(9) Uani 1 1 d U . .
H21A H 0.4892 0.5616 0.6740 0.048 Uiso 1 1 calc R . .
H21B H 0.4259 0.5400 0.6740 0.048 Uiso 1 1 calc R . .
C212 C 0.4856(2) 0.50553(10) 0.65073(16) 0.0429(9) Uani 1 1 d U . .
H21C H 0.4588 0.5093 0.6125 0.051 Uiso 1 1 calc R . .
H21D H 0.5320 0.5055 0.6556 0.051 Uiso 1 1 calc R . .
N202 N 0.46898(16) 0.46919(8) 0.66819(12) 0.0332(7) Uani 1 1 d U . .
O202 O 0.43344(14) 0.44678(7) 0.58231(10) 0.0393(6) Uani 1 1 d U . .
C210 C 0.44235(17) 0.44328(10) 0.63070(14) 0.0291(7) Uani 1 1 d DU . .
C311 C 0.4705(2) 0.54141(11) 0.77255(16) 0.0398(8) Uani 1 1 d U . .
H31C H 0.4481 0.5656 0.7587 0.048 Uiso 1 1 calc R . .
H31D H 0.5012 0.5456 0.8097 0.048 Uiso 1 1 calc R . .
C312 C 0.4210(2) 0.51238(11) 0.77166(17) 0.0415(9) Uani 1 1 d U . .
H31E H 0.4013 0.5195 0.7972 0.050 Uiso 1 1 calc R . .
H31F H 0.3858 0.5113 0.7357 0.050 Uiso 1 1 calc R . .
N302 N 0.45196(15) 0.47518(8) 0.78574(12) 0.0330(6) Uani 1 1 d U . .
O302 O 0.37766(14) 0.45775(8) 0.82131(12) 0.0468(7) Uani 1 1 d U . .
C310 C 0.42741(19) 0.45157(11) 0.81126(15) 0.0368(8) Uani 1 1 d DU . .
C104 C 0.62675(15) 0.34314(9) 0.78379(13) 0.0271(7) Uani 1 1 d DU . .
C105 C 0.64336(17) 0.37806(9) 0.80965(15) 0.0287(7) Uani 1 1 d DU . .
H105 H 0.6600 0.3793 0.8474 0.034 Uiso 1 1 calc R . .
C106 C 0.63529(17) 0.41128(10) 0.77939(14) 0.0291(7) Uani 1 1 d DU . .
C107 C 0.61465(17) 0.40917(10) 0.72459(15) 0.0306(7) Uani 1 1 d DU . .
H107 H 0.6089 0.4316 0.7041 0.037 Uiso 1 1 calc R . .
C109 C 0.60482(17) 0.34153(9) 0.72879(13) 0.0268(7) Uani 1 1 d DU . .
H109 H 0.5914 0.3181 0.7109 0.032 Uiso 1 1 calc R . .
C108 C 0.60253(17) 0.37420(9) 0.69999(14) 0.0276(7) Uani 1 1 d DU . .
O103 O 0.58549(13) 0.37123(6) 0.64591(10) 0.0330(5) Uani 1 1 d DU A .
C113 C 0.62297(17) 0.39177(8) 0.62450(12) 0.0341(7) Uani 1 1 d DU . .
C114 C 0.6896(2) 0.38657(12) 0.64198(19) 0.0354(11) Uani 0.812(4) 1 d PDU A 1
H114 H 0.7112 0.3695 0.6703 0.043 Uiso 0.812(4) 1 calc PR A 1
C115 C 0.7238(2) 0.40570(14) 0.6188(2) 0.0368(10) Uani 0.812(4) 1 d PDU A 1
O104 O 0.78911(16) 0.39813(12) 0.63691(18) 0.0577(12) Uani 0.812(4) 1 d PDU A 1
C119 C 0.8265(3) 0.4134(2) 0.6099(3) 0.069(2) Uani 0.812(4) 1 d PDU A 1
H11A H 0.8311 0.4411 0.6155 0.083 Uiso 0.812(4) 1 calc PR A 1
H11B H 0.8048 0.4085 0.5713 0.083 Uiso 0.812(4) 1 calc PR A 1
C120 C 0.8929(3) 0.3949(2) 0.6317(4) 0.096(3) Uani 0.812(4) 1 d PDU A 1
H12A H 0.9135 0.3991 0.6706 0.115 Uiso 0.812(4) 1 calc PR A 1
H12B H 0.9209 0.4066 0.6153 0.115 Uiso 0.812(4) 1 calc PR A 1
C121 C 0.8874(7) 0.3502(3) 0.6198(8) 0.196(8) Uani 0.812(4) 1 d PDU A 1
H12C H 0.9308 0.3388 0.6356 0.293 Uiso 0.812(4) 1 calc PR A 1
H12D H 0.8693 0.3460 0.5813 0.293 Uiso 0.812(4) 1 calc PR A 1
H12E H 0.8588 0.3387 0.6353 0.293 Uiso 0.812(4) 1 calc PR A 1
C116 C 0.6941(2) 0.4312(2) 0.5782(2) 0.0481(10) Uani 0.812(4) 1 d PDU A 1
H116 H 0.7183 0.4433 0.5607 0.058 Uiso 0.812(4) 1 calc PR A 1
C118 C 0.5910(2) 0.41918(13) 0.58620(17) 0.0342(10) Uani 0.812(4) 1 d PDU A 1
H118 H 0.5459 0.4242 0.5761 0.041 Uiso 0.812(4) 1 calc PR A 1
C117 C 0.6281(2) 0.43872(13) 0.56360(19) 0.0369(11) Uani 0.812(4) 1 d PDU A 1
O105 O 0.60216(16) 0.46522(10) 0.52465(14) 0.0454(9) Uani 0.812(4) 1 d PDU A 1
C122 C 0.5340(2) 0.47414(15) 0.50617(19) 0.0427(12) Uani 0.812(4) 1 d PDU A 1
H12F H 0.5243 0.4868 0.5346 0.051 Uiso 0.812(4) 1 calc PR A 1
H12G H 0.5075 0.4508 0.4958 0.051 Uiso 0.812(4) 1 calc PR A 1
C123 C 0.5182(2) 0.49996(13) 0.45903(19) 0.0434(12) Uani 0.812(4) 1 d PDU A 1
H12H H 0.5455 0.5229 0.4699 0.052 Uiso 0.812(4) 1 calc PR A 1
H12I H 0.4720 0.5078 0.4466 0.052 Uiso 0.812(4) 1 calc PR A 1
C124 C 0.5301(6) 0.48057(19) 0.4132(3) 0.0546(18) Uani 0.812(4) 1 d PDU A 1
H12J H 0.5199 0.4982 0.3834 0.082 Uiso 0.812(4) 1 calc PR A 1
H12K H 0.5022 0.4582 0.4016 0.082 Uiso 0.812(4) 1 calc PR A 1
H12L H 0.5759 0.4729 0.4253 0.082 Uiso 0.812(4) 1 calc PR A 1
C14A C 0.6886(4) 0.4000(3) 0.6527(5) 0.034(3) Uani 0.188(4) 1 d PDU A 2
H14A H 0.7101 0.3918 0.6884 0.040 Uiso 0.188(4) 1 calc PR A 2
C15A C 0.7212(5) 0.4198(4) 0.6285(5) 0.048(4) Uani 0.188(4) 1 d PDU A 2
O04A O 0.7863(6) 0.4247(6) 0.6572(6) 0.077(5) Uani 0.188(4) 1 d PDU A 2
C19A C 0.8301(11) 0.4268(9) 0.6312(13) 0.086(6) Uani 0.188(4) 1 d PDU A 2
H19A H 0.8754 0.4271 0.6580 0.103 Uiso 0.188(4) 1 calc PR A 2
H19B H 0.8226 0.4507 0.6107 0.103 Uiso 0.188(4) 1 calc PR A 2
C20A C 0.8216(17) 0.3939(10) 0.5941(11) 0.093(7) Uani 0.188(4) 1 d PDU A 2
H20E H 0.8347 0.4017 0.5648 0.112 Uiso 0.188(4) 1 calc PR A 2
H20F H 0.7749 0.3869 0.5782 0.112 Uiso 0.188(4) 1 calc PR A 2
C21A C 0.863(3) 0.3573(12) 0.623(3) 0.163(17) Uani 0.188(4) 1 d PDU A 2
H21E H 0.8840 0.3464 0.6001 0.245 Uiso 0.188(4) 1 calc PR A 2
H21F H 0.8346 0.3385 0.6287 0.245 Uiso 0.188(4) 1 calc PR A 2
H21G H 0.8972 0.3647 0.6570 0.245 Uiso 0.188(4) 1 calc PR A 2
C16A C 0.6908(6) 0.4322(6) 0.5765(6) 0.0481(10) Uani 0.188(4) 1 d PDU A 2
H16A H 0.7148 0.4452 0.5595 0.058 Uiso 0.188(4) 1 calc PR A 2
C18A C 0.5894(6) 0.4052(3) 0.5734(3) 0.034(3) Uani 0.188(4) 1 d PDU A 2
H18A H 0.5440 0.4009 0.5552 0.040 Uiso 0.188(4) 1 calc PR A 2
C17A C 0.6247(6) 0.4252(4) 0.5498(4) 0.044(4) Uani 0.188(4) 1 d PDU A 2
O05A O 0.5972(5) 0.4326(4) 0.4965(4) 0.041(3) Uani 0.188(4) 1 d PDU A 2
C22A C 0.5276(6) 0.4296(7) 0.4687(6) 0.052(5) Uani 0.188(4) 1 d PDU A 2
H22A H 0.5049 0.4438 0.4877 0.062 Uiso 0.188(4) 1 calc PR A 2
H22B H 0.5137 0.4028 0.4660 0.062 Uiso 0.188(4) 1 calc PR A 2
C23A C 0.5115(10) 0.4461(6) 0.4138(5) 0.044(4) Uani 0.188(4) 1 d PDU A 2
H23A H 0.4652 0.4414 0.3911 0.053 Uiso 0.188(4) 1 calc PR A 2
H23B H 0.5388 0.4341 0.3969 0.053 Uiso 0.188(4) 1 calc PR A 2
C24A C 0.525(3) 0.4890(6) 0.4198(15) 0.0546(18) Uani 0.188(4) 1 d PDU A 2
H24A H 0.5154 0.5002 0.3847 0.082 Uiso 0.188(4) 1 calc PR A 2
H24B H 0.5709 0.4933 0.4426 0.082 Uiso 0.188(4) 1 calc PR A 2
H24C H 0.4972 0.5007 0.4360 0.082 Uiso 0.188(4) 1 calc PR A 2
C204 C 0.41807(16) 0.33915(9) 0.64785(12) 0.0266(7) Uani 1 1 d DU . .
C205 C 0.43898(17) 0.37291(9) 0.63266(13) 0.0261(7) Uani 1 1 d DU . .
H205 H 0.4654 0.3725 0.6124 0.031 Uiso 1 1 calc R . .
C206 C 0.42009(17) 0.40740(9) 0.64797(13) 0.0278(7) Uani 1 1 d DU . .
C207 C 0.37876(18) 0.40791(10) 0.67459(14) 0.0316(7) Uani 1 1 d DU . .
H207 H 0.3679 0.4312 0.6863 0.038 Uiso 1 1 calc R . .
C209 C 0.37431(17) 0.33971(9) 0.67319(14) 0.0292(7) Uani 1 1 d DU . .
H209 H 0.3592 0.3169 0.6827 0.035 Uiso 1 1 calc R . .
C208 C 0.35312(17) 0.37473(9) 0.68430(14) 0.0279(7) Uani 1 1 d DU B .
O203 O 0.30841(13) 0.37641(7) 0.70840(11) 0.0367(6) Uani 1 1 d DU . .
C213 C 0.2537(3) 0.35328(18) 0.6908(4) 0.0360(17) Uani 0.625(6) 1 d PDU B 1
C214 C 0.2097(4) 0.3584(2) 0.6394(3) 0.0351(16) Uani 0.625(6) 1 d PDU B 1
H214 H 0.2175 0.3766 0.6170 0.042 Uiso 0.625(6) 1 calc PR B 1
C215 C 0.1533(3) 0.3363(2) 0.6209(3) 0.0411(16) Uani 0.625(6) 1 d PDU B 1
O204 O 0.1117(3) 0.3445(2) 0.5710(2) 0.077(2) Uani 0.625(6) 1 d PDU B 1
C219 C 0.0483(4) 0.3276(3) 0.5505(4) 0.088(3) Uani 0.625(6) 1 d PDU B 1
H21H H 0.0241 0.3341 0.5730 0.105 Uiso 0.625(6) 1 calc PR B 1
H21I H 0.0516 0.2998 0.5490 0.105 Uiso 0.625(6) 1 calc PR B 1
C220 C 0.0143(5) 0.3439(3) 0.4949(4) 0.117(5) Uani 0.625(6) 1 d PDU B 1
H22C H -0.0279 0.3308 0.4771 0.140 Uiso 0.625(6) 1 calc PR B 1
H22D H 0.0413 0.3388 0.4741 0.140 Uiso 0.625(6) 1 calc PR B 1
C221 C 0.0013(7) 0.3880(3) 0.4942(5) 0.109(4) Uani 0.625(6) 1 d PDU B 1
H22E H -0.0200 0.3966 0.4574 0.163 Uiso 0.625(6) 1 calc PR B 1
H22F H 0.0429 0.4013 0.5115 0.163 Uiso 0.625(6) 1 calc PR B 1
H22G H -0.0269 0.3933 0.5134 0.163 Uiso 0.625(6) 1 calc PR B 1
C216 C 0.1426(5) 0.3099(2) 0.6529(3) 0.0444(19) Uani 0.625(6) 1 d PDU B 1
H216 H 0.1041 0.2950 0.6399 0.053 Uiso 0.625(6) 1 calc PR B 1
C218 C 0.2447(6) 0.3252(3) 0.7234(4) 0.043(3) Uani 0.625(6) 1 d PDU B 1
H218 H 0.2769 0.3203 0.7578 0.052 Uiso 0.625(6) 1 calc PR B 1
C217 C 0.1874(6) 0.3048(3) 0.7038(4) 0.047(2) Uani 0.625(6) 1 d PDU B 1
O205 O 0.1718(5) 0.2777(3) 0.7332(3) 0.0514(17) Uani 0.625(6) 1 d PDU B 1
C222 C 0.2216(4) 0.2675(2) 0.7829(3) 0.059(2) Uani 0.625(6) 1 d PDU B 1
H22H H 0.2361 0.2899 0.8063 0.070 Uiso 0.625(6) 1 calc PR B 1
H22I H 0.2596 0.2567 0.7776 0.070 Uiso 0.625(6) 1 calc PR B 1
C223 C 0.1908(5) 0.2381(2) 0.8073(4) 0.063(2) Uani 0.625(6) 1 d PDU B 1
H22J H 0.2241 0.2289 0.8411 0.076 Uiso 0.625(6) 1 calc PR B 1
H22K H 0.1755 0.2163 0.7829 0.076 Uiso 0.625(6) 1 calc PR B 1
C224 C 0.1323(6) 0.2548(3) 0.8181(5) 0.098(4) Uani 0.625(6) 1 d PDU B 1
H22L H 0.1119 0.2349 0.8311 0.147 Uiso 0.625(6) 1 calc PR B 1
H22M H 0.1002 0.2653 0.7850 0.147 Uiso 0.625(6) 1 calc PR B 1
H22N H 0.1479 0.2749 0.8448 0.147 Uiso 0.625(6) 1 calc PR B 1
C13B C 0.2559(4) 0.3505(3) 0.6864(7) 0.033(2) Uani 0.375(6) 1 d PDU B 2
C14B C 0.2170(6) 0.3486(4) 0.6329(6) 0.048(3) Uani 0.375(6) 1 d PDU B 2
H14B H 0.2249 0.3645 0.6081 0.058 Uiso 0.375(6) 1 calc PR B 2
C15B C 0.1651(7) 0.3224(4) 0.6161(5) 0.066(4) Uani 0.375(6) 1 d PDU B 2
O04B O 0.1280(7) 0.3206(4) 0.5621(5) 0.104(4) Uani 0.375(6) 1 d PDU B 2
C19B C 0.0837(12) 0.2897(7) 0.5372(7) 0.145(8) Uani 0.375(6) 1 d PDU B 2
H19C H 0.0448 0.2926 0.5460 0.174 Uiso 0.375(6) 1 calc PR B 2
H19D H 0.1054 0.2658 0.5537 0.174 Uiso 0.375(6) 1 calc PR B 2
C20B C 0.0601(10) 0.2853(7) 0.4761(7) 0.184(10) Uani 0.375(6) 1 d PDU B 2
H20G H 0.0972 0.2772 0.4672 0.221 Uiso 0.375(6) 1 calc PR B 2
H20H H 0.0453 0.3102 0.4592 0.221 Uiso 0.375(6) 1 calc PR B 2
C21B C 0.0000(10) 0.2546(6) 0.4509(6) 0.119(7) Uani 0.375(6) 1 d PDU B 2
H21J H -0.0146 0.2544 0.4120 0.179 Uiso 0.375(6) 1 calc PR B 2
H21K H -0.0363 0.2619 0.4607 0.179 Uiso 0.375(6) 1 calc PR B 2
H21L H 0.0154 0.2294 0.4649 0.179 Uiso 0.375(6) 1 calc PR B 2
C16B C 0.1578(8) 0.2994(5) 0.6545(6) 0.065(4) Uani 0.375(6) 1 d PDU B 2
H16B H 0.1237 0.2812 0.6436 0.078 Uiso 0.375(6) 1 calc PR B 2
C18B C 0.2492(9) 0.3268(5) 0.7251(8) 0.047(4) Uani 0.375(6) 1 d PDU B 2
H18B H 0.2785 0.3280 0.7613 0.056 Uiso 0.375(6) 1 calc PR B 2
C17B C 0.1976(10) 0.3014(6) 0.7078(6) 0.055(3) Uani 0.375(6) 1 d PDU B 2
O05B O 0.1869(11) 0.2778(6) 0.7441(7) 0.092(5) Uani 0.375(6) 1 d PDU B 2
C22B C 0.2194(15) 0.2876(6) 0.7989(7) 0.129(7) Uani 0.375(6) 1 d PDU B 2
H22O H 0.2040 0.3127 0.8049 0.154 Uiso 0.375(6) 1 calc PR B 2
H22P H 0.2668 0.2896 0.8074 0.154 Uiso 0.375(6) 1 calc PR B 2
C23B C 0.2085(14) 0.2591(5) 0.8370(8) 0.120(5) Uani 0.375(6) 1 d PDU B 2
H23C H 0.1626 0.2597 0.8335 0.144 Uiso 0.375(6) 1 calc PR B 2
H23D H 0.2370 0.2650 0.8742 0.144 Uiso 0.375(6) 1 calc PR B 2
C24B C 0.2258(12) 0.2191(6) 0.8210(10) 0.119(7) Uani 0.375(6) 1 d PDU B 2
H24D H 0.2272 0.2006 0.8481 0.179 Uiso 0.375(6) 1 calc PR B 2
H24E H 0.2684 0.2202 0.8183 0.179 Uiso 0.375(6) 1 calc PR B 2
H24F H 0.1925 0.2117 0.7866 0.179 Uiso 0.375(6) 1 calc PR B 2
C304 C 0.4603(2) 0.34725(11) 0.83783(14) 0.0366(8) Uani 1 1 d DU . .
C305 C 0.4296(2) 0.38168(10) 0.81916(14) 0.0345(8) Uani 1 1 d DU . .
H305 H 0.3843 0.3821 0.7977 0.041 Uiso 1 1 calc R . .
C306 C 0.46379(19) 0.41510(10) 0.83128(13) 0.0319(7) Uani 1 1 d DU . .
C307 C 0.52946(19) 0.41592(11) 0.86505(14) 0.0348(8) Uani 1 1 d DU . .
H307 H 0.5532 0.4389 0.8736 0.042 Uiso 1 1 calc R . .
C309 C 0.5270(2) 0.34751(12) 0.87112(15) 0.0397(8) Uani 1 1 d DU . .
H309 H 0.5496 0.3244 0.8832 0.048 Uiso 1 1 calc R . .
C308 C 0.55916(19) 0.38121(11) 0.88591(14) 0.0364(8) Uani 1 1 d DU C .
O303 O 0.62421(14) 0.38043(8) 0.92199(10) 0.0440(7) Uani 1 1 d DU . .
C313 C 0.6453(3) 0.4099(2) 0.9605(4) 0.040(2) Uani 0.576(9) 1 d PDU C 1
C314 C 0.6338(5) 0.4051(3) 1.0064(4) 0.045(2) Uani 0.576(9) 1 d PDU C 1
H314 H 0.6120 0.3831 1.0108 0.053 Uiso 0.576(9) 1 calc PR C 1
C315 C 0.6544(8) 0.4327(4) 1.0467(5) 0.056(3) Uani 0.576(9) 1 d PDU C 1
O304 O 0.6403(6) 0.4260(4) 1.0902(4) 0.074(3) Uani 0.576(9) 1 d PDU C 1
C319 C 0.6397(7) 0.4576(4) 1.1243(5) 0.060(3) Uani 0.576(9) 1 d PDU C 1
H31A H 0.6075 0.4523 1.1402 0.072 Uiso 0.576(9) 1 calc PR C 1
H31B H 0.6254 0.4806 1.1023 0.072 Uiso 0.576(9) 1 calc PR C 1
C320 C 0.7036(6) 0.4648(3) 1.1672(5) 0.063(3) Uani 0.576(9) 1 d PDU C 1
H32A H 0.7363 0.4681 1.1513 0.075 Uiso 0.576(9) 1 calc PR C 1
H32B H 0.7163 0.4423 1.1906 0.075 Uiso 0.576(9) 1 calc PR C 1
C321 C 0.7059(12) 0.4997(5) 1.2017(8) 0.082(5) Uani 0.576(9) 1 d PDU C 1
H32C H 0.7491 0.5016 1.2305 0.124 Uiso 0.576(9) 1 calc PR C 1
H32D H 0.6727 0.4972 1.2168 0.124 Uiso 0.576(9) 1 calc PR C 1
H32E H 0.6973 0.5225 1.1796 0.124 Uiso 0.576(9) 1 calc PR C 1
C316 C 0.6850(7) 0.4651(3) 1.0389(5) 0.051(2) Uani 0.576(9) 1 d PDU C 1
H316 H 0.6979 0.4843 1.0652 0.062 Uiso 0.576(9) 1 calc PR C 1
C318 C 0.6758(6) 0.4421(3) 0.9524(5) 0.037(2) Uani 0.576(9) 1 d PDU C 1
H318 H 0.6826 0.4457 0.9204 0.044 Uiso 0.576(9) 1 calc PR C 1
C317 C 0.6964(6) 0.4693(3) 0.9932(4) 0.040(2) Uani 0.576(9) 1 d PDU C 1
O305 O 0.7257(4) 0.5029(2) 0.9905(3) 0.0451(17) Uani 0.576(9) 1 d PDU C 1
C322 C 0.7416(6) 0.5089(3) 0.9454(4) 0.056(2) Uani 0.576(9) 1 d PDU C 1
H32F H 0.7033 0.5039 0.9123 0.067 Uiso 0.576(9) 1 calc PR C 1
H32G H 0.7775 0.4919 0.9466 0.067 Uiso 0.576(9) 1 calc PR C 1
C323 C 0.7625(5) 0.5500(2) 0.9473(4) 0.071(3) Uani 0.576(9) 1 d PDU C 1
H32H H 0.7961 0.5555 0.9830 0.085 Uiso 0.576(9) 1 calc PR C 1
H32I H 0.7828 0.5538 0.9211 0.085 Uiso 0.576(9) 1 calc PR C 1
C324 C 0.7076(6) 0.5775(2) 0.9357(4) 0.083(3) Uani 0.576(9) 1 d PDU C 1
H32J H 0.7243 0.6033 0.9381 0.124 Uiso 0.576(9) 1 calc PR C 1
H32K H 0.6875 0.5741 0.9616 0.124 Uiso 0.576(9) 1 calc PR C 1
H32L H 0.6750 0.5730 0.8998 0.124 Uiso 0.576(9) 1 calc PR C 1
C13C C 0.6425(5) 0.4060(3) 0.9639(4) 0.044(3) Uani 0.424(9) 1 d PDU C 2
C14C C 0.6207(7) 0.4007(5) 1.0042(6) 0.056(4) Uani 0.424(9) 1 d PDU C 2
H14C H 0.5929 0.3803 1.0041 0.067 Uiso 0.424(9) 1 calc PR C 2
C15C C 0.6420(9) 0.4273(5) 1.0455(6) 0.051(3) Uani 0.424(9) 1 d PDU C 2
O04C O 0.6195(7) 0.4231(5) 1.0845(6) 0.057(3) Uani 0.424(9) 1 d PDU C 2
C19C C 0.6214(10) 0.4567(7) 1.1163(8) 0.068(5) Uani 0.424(9) 1 d PDU C 2
H19E H 0.5829 0.4575 1.1259 0.082 Uiso 0.424(9) 1 calc PR C 2
H19F H 0.6220 0.4799 1.0962 0.082 Uiso 0.424(9) 1 calc PR C 2
C20C C 0.6828(10) 0.4535(6) 1.1651(8) 0.083(6) Uani 0.424(9) 1 d PDU C 2
H20I H 0.7189 0.4452 1.1550 0.100 Uiso 0.424(9) 1 calc PR C 2
H20J H 0.6770 0.4342 1.1891 0.100 Uiso 0.424(9) 1 calc PR C 2
C21C C 0.7009(9) 0.4927(7) 1.1953(10) 0.054(5) Uani 0.424(9) 1 d PDU C 2
H21M H 0.7418 0.4901 1.2265 0.080 Uiso 0.424(9) 1 calc PR C 2
H21N H 0.6660 0.5004 1.2067 0.080 Uiso 0.424(9) 1 calc PR C 2
H21O H 0.7062 0.5119 1.1714 0.080 Uiso 0.424(9) 1 calc PR C 2
C16C C 0.6814(9) 0.4568(5) 1.0451(6) 0.056(4) Uani 0.424(9) 1 d PDU C 2
H16C H 0.6948 0.4746 1.0733 0.067 Uiso 0.424(9) 1 calc PR C 2
C18C C 0.6819(9) 0.4356(4) 0.9605(7) 0.047(4) Uani 0.424(9) 1 d PDU C 2
H18C H 0.6943 0.4386 0.9311 0.057 Uiso 0.424(9) 1 calc PR C 2
C17C C 0.7017(8) 0.4606(4) 1.0035(6) 0.050(3) Uani 0.424(9) 1 d PDU C 2
O05C O 0.7393(5) 0.4910(3) 1.0064(5) 0.054(3) Uani 0.424(9) 1 d PDU C 2
C22C C 0.7549(9) 0.5026(5) 0.9632(6) 0.078(4) Uani 0.424(9) 1 d PDU C 2
H22Q H 0.7163 0.5137 0.9347 0.094 Uiso 0.424(9) 1 calc PR C 2
H22R H 0.7701 0.4808 0.9483 0.094 Uiso 0.424(9) 1 calc PR C 2
C23C C 0.8095(9) 0.5321(5) 0.9854(7) 0.119(5) Uani 0.424(9) 1 d PDU C 2
H23E H 0.7921 0.5540 0.9982 0.143 Uiso 0.424(9) 1 calc PR C 2
H23F H 0.8212 0.5411 0.9558 0.143 Uiso 0.424(9) 1 calc PR C 2
C24C C 0.8766(7) 0.5177(5) 1.0341(8) 0.125(7) Uani 0.424(9) 1 d PDU C 2
H24G H 0.9074 0.5388 1.0463 0.188 Uiso 0.424(9) 1 calc PR C 2
H24H H 0.8964 0.4972 1.0214 0.188 Uiso 0.424(9) 1 calc PR C 2
H24I H 0.8659 0.5086 1.0637 0.188 Uiso 0.424(9) 1 calc PR C 2
Zn3 Zn 0.190629(19) 0.714137(11) 0.633251(15) 0.02908(9) Uani 1 1 d U . .
N3 N 0.18931(16) 0.77509(8) 0.63139(13) 0.0314(6) Uani 1 1 d U . .
C401 C 0.2184(2) 0.78593(10) 0.68781(15) 0.0355(8) Uani 1 1 d U . .
H40C H 0.2018 0.8111 0.6924 0.043 Uiso 1 1 calc R . .
H40D H 0.2663 0.7878 0.6993 0.043 Uiso 1 1 calc R . .
C402 C 0.2021(2) 0.75713(10) 0.72228(15) 0.0352(8) Uani 1 1 d U . .
H40A H 0.2250 0.7635 0.7604 0.042 Uiso 1 1 calc R . .
H40B H 0.1546 0.7571 0.7138 0.042 Uiso 1 1 calc R . .
N401 N 0.22323(14) 0.71966(8) 0.71108(11) 0.0282(6) Uani 1 1 d U . .
O401 O 0.25504(14) 0.70179(7) 0.79874(10) 0.0357(6) Uani 1 1 d U . .
C403 C 0.24945(16) 0.69633(10) 0.75197(13) 0.0266(7) Uani 1 1 d DU . .
C501 C 0.2293(2) 0.78545(11) 0.60119(19) 0.0451(10) Uani 1 1 d U . .
H50C H 0.2506 0.8101 0.6139 0.054 Uiso 1 1 calc R . .
H50D H 0.2010 0.7880 0.5630 0.054 Uiso 1 1 calc R . .
C502 C 0.2817(2) 0.75497(12) 0.60817(19) 0.0470(10) Uani 1 1 d U . .
H50A H 0.3046 0.7604 0.5842 0.056 Uiso 1 1 calc R . .
H50B H 0.3143 0.7551 0.6452 0.056 Uiso 1 1 calc R . .
N501 N 0.25020(17) 0.71791(9) 0.59553(13) 0.0362(7) Uani 1 1 d U . .
O501 O 0.32714(18) 0.69731(10) 0.56448(16) 0.0663(9) Uani 1 1 d U . .
C503 C 0.2759(2) 0.69265(12) 0.57350(16) 0.0408(8) Uani 1 1 d DU . .
C601 C 0.12026(19) 0.78585(10) 0.60542(15) 0.0368(8) Uani 1 1 d U . .
H60C H 0.1165 0.8103 0.5869 0.044 Uiso 1 1 calc R . .
H60D H 0.1013 0.7889 0.6325 0.044 Uiso 1 1 calc R . .
C602 C 0.0827(2) 0.75520(11) 0.56523(15) 0.0386(8) Uani 1 1 d U . .
H60A H 0.0354 0.7606 0.5512 0.046 Uiso 1 1 calc R . .
H60B H 0.0969 0.7549 0.5351 0.046 Uiso 1 1 calc R . .
N601 N 0.09585(16) 0.71844(8) 0.59221(12) 0.0321(6) Uani 1 1 d U . .
O601 O -0.00924(14) 0.69876(8) 0.54247(11) 0.0435(7) Uani 1 1 d U . .
C603 C 0.04636(17) 0.69396(10) 0.57789(13) 0.0310(7) Uani 1 1 d DU . .
Zn4 Zn 0.19041(2) 0.533264(11) 0.632330(16) 0.03460(10) Uani 1 1 d U . .
N4 N 0.19091(17) 0.47218(9) 0.63346(14) 0.0407(7) Uani 1 1 d U . .
C412 C 0.2080(2) 0.49276(10) 0.72460(16) 0.0387(8) Uani 1 1 d U . .
H41C H 0.1611 0.4924 0.7183 0.046 Uiso 1 1 calc R . .
H41D H 0.2334 0.4875 0.7627 0.046 Uiso 1 1 calc R . .
C411 C 0.2222(2) 0.46323(10) 0.69082(16) 0.0405(9) Uani 1 1 d U . .
H41E H 0.2699 0.4613 0.7012 0.049 Uiso 1 1 calc R . .
H41F H 0.2063 0.4384 0.6975 0.049 Uiso 1 1 calc R . .
N402 N 0.22602(15) 0.53024(8) 0.71051(13) 0.0326(6) Uani 1 1 d U . .
O402 O 0.26163(14) 0.54951(7) 0.79790(10) 0.0388(6) Uani 1 1 d U . .
C410 C 0.25324(17) 0.55475(10) 0.75061(13) 0.0282(7) Uani 1 1 d DU . .
C511 C 0.2306(2) 0.46111(12) 0.60297(17) 0.0478(10) Uani 1 1 d U . .
H51A H 0.2020 0.4583 0.5649 0.057 Uiso 1 1 calc R . .
H51B H 0.2517 0.4365 0.6160 0.057 Uiso 1 1 calc R . .
C512 C 0.2827(2) 0.49092(12) 0.60897(17) 0.0471(9) Uani 1 1 d U . .
H51C H 0.3153 0.4911 0.6460 0.056 Uiso 1 1 calc R . .
H51D H 0.3053 0.4849 0.5850 0.056 Uiso 1 1 calc R . .
N502 N 0.25114(19) 0.52814(10) 0.59543(14) 0.0429(8) Uani 1 1 d U . .
O502 O 0.32081(17) 0.54423(9) 0.55568(14) 0.0574(8) Uani 1 1 d U . .
C510 C 0.2742(2) 0.55078(12) 0.56893(14) 0.0391(8) Uani 1 1 d DU . .
C611 C 0.1212(2) 0.46103(11) 0.60912(19) 0.0505(11) Uani 1 1 d U . .
H61A H 0.1029 0.4599 0.6368 0.061 Uiso 1 1 calc R . .
H61B H 0.1172 0.4357 0.5929 0.061 Uiso 1 1 calc R . .
C612 C 0.0831(2) 0.49014(11) 0.56627(19) 0.0523(12) Uani 1 1 d U . .
H61C H 0.0979 0.4894 0.5364 0.063 Uiso 1 1 calc R . .
H61D H 0.0359 0.4844 0.5522 0.063 Uiso 1 1 calc R . .
N602 N 0.09564(17) 0.52778(9) 0.59156(14) 0.0425(8) Uani 1 1 d U . .
O602 O -0.00535(15) 0.54974(8) 0.53391(12) 0.0511(8) Uani 1 1 d U . .
C610 C 0.04694(19) 0.55311(11) 0.57398(15) 0.0371(8) Uani 1 1 d DU . .
C404 C 0.27565(15) 0.65980(10) 0.73848(12) 0.0269(7) Uani 1 1 d DU . .
C405 C 0.25683(17) 0.62517(9) 0.75221(13) 0.0271(7) Uani 1 1 d DU . .
H405 H 0.2309 0.6244 0.7728 0.032 Uiso 1 1 calc R . .
C406 C 0.27592(16) 0.59174(9) 0.73588(12) 0.0251(6) Uani 1 1 d DU . .
C407 C 0.31848(16) 0.59277(9) 0.70942(13) 0.0269(7) Uani 1 1 d DU . .
H407 H 0.3313 0.5701 0.6975 0.032 Uiso 1 1 calc R . .
C409 C 0.31855(16) 0.66106(10) 0.71258(13) 0.0273(7) Uani 1 1 d DU . .
H409 H 0.3316 0.6846 0.7031 0.033 Uiso 1 1 calc R . .
C408 C 0.34172(17) 0.62769(10) 0.70088(14) 0.0285(7) Uani 1 1 d DU . .
O403 O 0.39017(12) 0.62828(7) 0.67958(10) 0.0313(5) Uani 1 1 d DU . .
C413 C 0.45228(17) 0.63803(9) 0.71364(14) 0.0335(7) Uani 1 1 d DU . .
C414 C 0.49699(18) 0.64367(10) 0.69011(15) 0.0368(8) Uani 1 1 d DU . .
H414 H 0.4836 0.6423 0.6526 0.044 Uiso 1 1 calc R . .
C415 C 0.56162(19) 0.65136(11) 0.72243(16) 0.0411(8) Uani 1 1 d DU . .
O404 O 0.61005(15) 0.65679(10) 0.70462(13) 0.0573(8) Uani 1 1 d DU . .
C419 C 0.5937(2) 0.65521(14) 0.64835(19) 0.0560(11) Uani 1 1 d DU . .
H41A H 0.5612 0.6749 0.6300 0.067 Uiso 1 1 calc R . .
H41B H 0.5749 0.6302 0.6342 0.067 Uiso 1 1 calc R . .
C420 C 0.6555(3) 0.66167(15) 0.6390(2) 0.0625(12) Uani 1 1 d DU . .
H42A H 0.6457 0.6596 0.6005 0.075 Uiso 1 1 calc R . .
H42B H 0.6874 0.6417 0.6575 0.075 Uiso 1 1 calc R . .
C421 C 0.6858(3) 0.70041(16) 0.6589(3) 0.0744(16) Uani 1 1 d DU . .
H42C H 0.7256 0.7034 0.6520 0.112 Uiso 1 1 calc R . .
H42D H 0.6965 0.7024 0.6972 0.112 Uiso 1 1 calc R . .
H42E H 0.6547 0.7203 0.6403 0.112 Uiso 1 1 calc R . .
C416 C 0.5811(2) 0.65377(13) 0.77712(17) 0.0481(9) Uani 1 1 d DU . .
H416 H 0.6254 0.6585 0.7989 0.058 Uiso 1 1 calc R . .
C418 C 0.46988(17) 0.64174(11) 0.76854(14) 0.0359(8) Uani 1 1 d DU . .
H418 H 0.4385 0.6393 0.7840 0.043 Uiso 1 1 calc R . .
C417 C 0.53568(19) 0.64928(13) 0.80009(15) 0.0467(9) Uani 1 1 d DU D .
O405 O 0.55607(15) 0.65104(12) 0.85395(12) 0.0648(9) Uani 1 1 d DU . .
C422 C 0.5166(4) 0.6358(3) 0.8797(3) 0.067(3) Uani 0.607(10) 1 d PDU D 1
H42F H 0.4986 0.6112 0.8633 0.081 Uiso 0.607(10) 1 calc PR D 1
H42G H 0.4797 0.6531 0.8745 0.081 Uiso 0.607(10) 1 calc PR D 1
C423 C 0.5558(6) 0.6303(3) 0.9391(3) 0.083(3) Uani 0.607(10) 1 d PDU D 1
H42H H 0.5923 0.6126 0.9449 0.099 Uiso 0.607(10) 1 calc PR D 1
H42I H 0.5276 0.6198 0.9563 0.099 Uiso 0.607(10) 1 calc PR D 1
C424 C 0.5826(9) 0.6702(5) 0.9633(6) 0.145(7) Uani 0.607(10) 1 d PDU D 1
H42J H 0.6090 0.6675 1.0014 0.217 Uiso 0.607(10) 1 calc PR D 1
H42K H 0.5459 0.6872 0.9583 0.217 Uiso 0.607(10) 1 calc PR D 1
H42L H 0.6094 0.6806 0.9454 0.217 Uiso 0.607(10) 1 calc PR D 1
C22D C 0.6166(8) 0.6658(8) 0.8874(6) 0.135(7) Uani 0.393(10) 1 d PDU D 2
H22S H 0.6161 0.6936 0.8841 0.162 Uiso 0.393(10) 1 calc PR D 2
H22T H 0.6513 0.6558 0.8767 0.162 Uiso 0.393(10) 1 calc PR D 2
C23D C 0.6305(11) 0.6548(10) 0.9445(6) 0.178(9) Uani 0.393(10) 1 d PDU D 2
H23G H 0.6656 0.6709 0.9690 0.213 Uiso 0.393(10) 1 calc PR D 2
H23H H 0.6450 0.6282 0.9506 0.213 Uiso 0.393(10) 1 calc PR D 2
C24D C 0.5666(15) 0.6600(10) 0.9553(12) 0.190(11) Uani 0.393(10) 1 d PDU D 2
H24J H 0.5755 0.6536 0.9924 0.285 Uiso 0.393(10) 1 calc PR D 2
H24K H 0.5325 0.6434 0.9317 0.285 Uiso 0.393(10) 1 calc PR D 2
H24L H 0.5521 0.6863 0.9487 0.285 Uiso 0.393(10) 1 calc PR D 2
C504 C 0.2381(2) 0.65671(11) 0.55514(14) 0.0381(8) Uani 1 1 d DU . .
C505 C 0.2721(2) 0.62194(11) 0.56815(15) 0.0360(8) Uani 1 1 d DU . .
H505 H 0.3179 0.6216 0.5876 0.043 Uiso 1 1 calc R . .
C506 C 0.23755(19) 0.58825(11) 0.55207(14) 0.0368(8) Uani 1 1 d DU . .
C507 C 0.17143(19) 0.58890(11) 0.52060(14) 0.0366(8) Uani 1 1 d DU . .
H507 H 0.1481 0.5659 0.5095 0.044 Uiso 1 1 calc R . .
C509 C 0.1725(2) 0.65691(11) 0.52437(14) 0.0370(8) Uani 1 1 d DU . .
H509 H 0.1494 0.6801 0.5159 0.044 Uiso 1 1 calc R . .
C508 C 0.1397(2) 0.62295(11) 0.50556(16) 0.0406(9) Uani 1 1 d DU E .
O503 O 0.07411(14) 0.62498(7) 0.47315(11) 0.0443(7) Uani 1 1 d DU . .
C513 C 0.0483(3) 0.6035(2) 0.4263(3) 0.051(2) Uani 0.659(8) 1 d PDU E 1
C514 C 0.0601(4) 0.6142(3) 0.3829(3) 0.0466(19) Uani 0.659(8) 1 d PDU E 1
H514 H 0.0871 0.6354 0.3848 0.056 Uiso 0.659(8) 1 calc PR E 1
C515 C 0.0323(4) 0.5938(2) 0.3355(3) 0.0462(16) Uani 0.659(8) 1 d PDU E 1
O504 O 0.0377(3) 0.60273(16) 0.28944(19) 0.0612(15) Uani 0.659(8) 1 d PDU E 1
C519 C 0.0781(4) 0.6343(3) 0.2902(3) 0.063(2) Uani 0.659(8) 1 d PDU E 1
H51E H 0.1235 0.6297 0.3153 0.076 Uiso 0.659(8) 1 calc PR E 1
H51F H 0.0620 0.6574 0.3015 0.076 Uiso 0.659(8) 1 calc PR E 1
C520 C 0.0752(5) 0.6388(3) 0.2339(3) 0.075(2) Uani 0.659(8) 1 d PDU E 1
H52A H 0.0295 0.6424 0.2089 0.090 Uiso 0.659(8) 1 calc PR E 1
H52B H 0.1007 0.6612 0.2318 0.090 Uiso 0.659(8) 1 calc PR E 1
C521 C 0.1032(7) 0.6035(4) 0.2189(6) 0.105(4) Uani 0.659(8) 1 d PDU E 1
H52C H 0.1007 0.6060 0.1824 0.158 Uiso 0.659(8) 1 calc PR E 1
H52D H 0.0781 0.5814 0.2214 0.158 Uiso 0.659(8) 1 calc PR E 1
H52E H 0.1488 0.6005 0.2432 0.158 Uiso 0.659(8) 1 calc PR E 1
C516 C -0.0059(4) 0.5625(2) 0.3329(3) 0.0409(16) Uani 0.659(8) 1 d PDU E 1
H516 H -0.0258 0.5489 0.3006 0.049 Uiso 0.659(8) 1 calc PR E 1
C518 C 0.0125(6) 0.5711(3) 0.4265(4) 0.045(2) Uani 0.659(8) 1 d PDU E 1
H518 H 0.0068 0.5629 0.4576 0.054 Uiso 0.659(8) 1 calc PR E 1
C517 C -0.0147(5) 0.5516(3) 0.3783(4) 0.0433(17) Uani 0.659(8) 1 d PDU E 1
O505 O -0.0524(6) 0.5201(3) 0.3725(4) 0.054(2) Uani 0.659(8) 1 d PDU E 1
C522 C -0.0643(8) 0.5075(4) 0.4166(5) 0.061(3) Uani 0.659(8) 1 d PDU E 1
H52F H -0.0905 0.5262 0.4267 0.073 Uiso 0.659(8) 1 calc PR E 1
H52G H -0.0229 0.5031 0.4474 0.073 Uiso 0.659(8) 1 calc PR E 1
C523 C -0.1017(6) 0.4710(4) 0.3983(5) 0.064(3) Uani 0.659(8) 1 d PDU E 1
H52H H -0.1102 0.4592 0.4279 0.076 Uiso 0.659(8) 1 calc PR E 1
H52I H -0.0760 0.4530 0.3864 0.076 Uiso 0.659(8) 1 calc PR E 1
C524 C -0.1685(6) 0.4805(4) 0.3506(6) 0.072(4) Uani 0.659(8) 1 d PDU E 1
H52J H -0.1938 0.4573 0.3383 0.109 Uiso 0.659(8) 1 calc PR E 1
H52K H -0.1595 0.4917 0.3213 0.109 Uiso 0.659(8) 1 calc PR E 1
H52L H -0.1933 0.4984 0.3626 0.109 Uiso 0.659(8) 1 calc PR E 1
C13E C 0.0572(5) 0.6048(4) 0.4253(4) 0.035(3) Uani 0.341(8) 1 d PDU E 2
C14E C 0.0805(6) 0.6162(4) 0.3886(5) 0.038(3) Uani 0.341(8) 1 d PDU E 2
H14E H 0.1094 0.6371 0.3955 0.046 Uiso 0.341(8) 1 calc PR E 2
C15E C 0.0610(7) 0.5967(4) 0.3405(4) 0.054(3) Uani 0.341(8) 1 d PDU E 2
O04E O 0.0836(7) 0.6085(4) 0.3032(4) 0.077(3) Uani 0.341(8) 1 d PDU E 2
C19E C 0.0515(8) 0.5975(5) 0.2494(5) 0.078(4) Uani 0.341(8) 1 d PDU E 2
H19G H 0.0042 0.6023 0.2382 0.093 Uiso 0.341(8) 1 calc PR E 2
H19H H 0.0576 0.5701 0.2465 0.093 Uiso 0.341(8) 1 calc PR E 2
C20E C 0.0756(12) 0.6182(7) 0.2116(8) 0.097(6) Uani 0.341(8) 1 d PDU E 2
H20K H 0.0613 0.6050 0.1769 0.116 Uiso 0.341(8) 1 calc PR E 2
H20L H 0.1238 0.6198 0.2268 0.116 Uiso 0.341(8) 1 calc PR E 2
C21E C 0.0435(17) 0.6600(7) 0.2045(15) 0.163(11) Uani 0.341(8) 1 d PDU E 2
H21P H 0.0398 0.6706 0.1703 0.244 Uiso 0.341(8) 1 calc PR E 2
H21Q H 0.0713 0.6764 0.2334 0.244 Uiso 0.341(8) 1 calc PR E 2
H21R H 0.0001 0.6583 0.2057 0.244 Uiso 0.341(8) 1 calc PR E 2
C16E C 0.0209(7) 0.5656(4) 0.3334(5) 0.048(3) Uani 0.341(8) 1 d PDU E 2
H16E H 0.0079 0.5518 0.3011 0.057 Uiso 0.341(8) 1 calc PR E 2
C18E C 0.0175(11) 0.5737(5) 0.4204(7) 0.037(3) Uani 0.341(8) 1 d PDU E 2
H18E H 0.0038 0.5661 0.4479 0.044 Uiso 0.341(8) 1 calc PR E 2
C17E C -0.0008(10) 0.5542(5) 0.3723(7) 0.049(4) Uani 0.341(8) 1 d PDU E 2
O05E O -0.0410(11) 0.5238(6) 0.3636(7) 0.050(3) Uani 0.341(8) 1 d PDU E 2
C22E C -0.0572(11) 0.5097(6) 0.4054(9) 0.047(3) Uani 0.341(8) 1 d PDU E 2
H22U H -0.0777 0.5299 0.4188 0.056 Uiso 0.341(8) 1 calc PR E 2
H22V H -0.0175 0.5010 0.4351 0.056 Uiso 0.341(8) 1 calc PR E 2
C23E C -0.1045(14) 0.4771(8) 0.3837(13) 0.082(7) Uani 0.341(8) 1 d PDU E 2
H23I H -0.1115 0.4642 0.4132 0.099 Uiso 0.341(8) 1 calc PR E 2
H23J H -0.0860 0.4586 0.3662 0.099 Uiso 0.341(8) 1 calc PR E 2
C24E C -0.1728(15) 0.4925(10) 0.3417(18) 0.144(16) Uani 0.341(8) 1 d PDU E 2
H24M H -0.2033 0.4714 0.3284 0.217 Uiso 0.341(8) 1 calc PR E 2
H24N H -0.1660 0.5046 0.3119 0.217 Uiso 0.341(8) 1 calc PR E 2
H24O H -0.1907 0.5110 0.3590 0.217 Uiso 0.341(8) 1 calc PR E 2
C604 C 0.06043(15) 0.65754(10) 0.60869(14) 0.0301(7) Uani 1 1 d DU . .
C605 C 0.04593(18) 0.62372(10) 0.57940(15) 0.0311(8) Uani 1 1 d DU . .
H605 H 0.0270 0.6245 0.5417 0.037 Uiso 1 1 calc R . .
C606 C 0.05930(17) 0.58909(10) 0.60579(15) 0.0320(7) Uani 1 1 d DU . .
C607 C 0.08243(17) 0.58782(11) 0.66128(15) 0.0325(7) Uani 1 1 d DU . .
H607 H 0.0911 0.5643 0.6794 0.039 Uiso 1 1 calc R . .
C609 C 0.08323(17) 0.65640(10) 0.66366(13) 0.0293(7) Uani 1 1 d DU . .
H609 H 0.0924 0.6791 0.6837 0.035 Uiso 1 1 calc R . .
C608 C 0.09254(18) 0.62146(10) 0.68935(14) 0.0327(8) Uani 1 1 d DU . .
O603 O 0.11929(13) 0.62032(7) 0.74482(10) 0.0374(6) Uani 1 1 d DU . .
C613 C 0.08085(17) 0.61835(8) 0.77338(13) 0.0301(7) Uani 1 1 d DU F .
C614 C 0.01357(19) 0.61640(10) 0.75135(15) 0.0359(8) Uani 1 1 d DU . .
H614 H -0.0098 0.6150 0.7140 0.043 Uiso 1 1 calc R . .
C615 C -0.01910(18) 0.61652(12) 0.78655(17) 0.0424(9) Uani 1 1 d DU F .
O604 O -0.08555(14) 0.61649(10) 0.76214(13) 0.0538(8) Uani 1 1 d DU . .
C619 C -0.1214(3) 0.6200(2) 0.7962(3) 0.0516(16) Uani 0.834(16) 1 d PDU F 1
H19I H -0.1062 0.6423 0.8196 0.062 Uiso 0.834(16) 1 calc PR F 1
H19J H -0.1151 0.5972 0.8187 0.062 Uiso 0.834(16) 1 calc PR F 1
C620 C -0.1923(3) 0.6244(3) 0.7603(3) 0.065(2) Uani 0.834(16) 1 d PDU F 1
H20M H -0.2060 0.6030 0.7350 0.079 Uiso 0.834(16) 1 calc PR F 1
H20N H -0.1984 0.6480 0.7395 0.079 Uiso 0.834(16) 1 calc PR F 1
C621 C -0.2347(3) 0.6254(4) 0.7938(4) 0.104(4) Uani 0.834(16) 1 d PDU F 1
H21S H -0.2799 0.6313 0.7707 0.156 Uiso 0.834(16) 1 calc PR F 1
H21T H -0.2181 0.6449 0.8213 0.156 Uiso 0.834(16) 1 calc PR F 1
H21U H -0.2331 0.6008 0.8105 0.156 Uiso 0.834(16) 1 calc PR F 1
C19F C -0.1201(11) 0.6045(15) 0.7950(11) 0.062(6) Uani 0.166(16) 1 d PDU F 2
H61E H -0.1092 0.6216 0.8259 0.075 Uiso 0.166(16) 1 calc PR F 2
H61F H -0.1063 0.5787 0.8084 0.075 Uiso 0.166(16) 1 calc PR F 2
C20F C -0.1931(11) 0.6051(14) 0.7630(14) 0.069(7) Uani 0.166(16) 1 d PDU F 2
H62A H -0.2036 0.5882 0.7319 0.083 Uiso 0.166(16) 1 calc PR F 2
H62B H -0.2065 0.6311 0.7495 0.083 Uiso 0.166(16) 1 calc PR F 2
C21F C -0.2333(15) 0.5923(17) 0.797(2) 0.114(14) Uani 0.166(16) 1 d PDU F 2
H62C H -0.2800 0.5949 0.7750 0.172 Uiso 0.166(16) 1 calc PR F 2
H62D H -0.2216 0.6082 0.8283 0.172 Uiso 0.166(16) 1 calc PR F 2
H62E H -0.2232 0.5659 0.8073 0.172 Uiso 0.166(16) 1 calc PR F 2
C616 C 0.01504(19) 0.61736(12) 0.84126(16) 0.0441(9) Uani 1 1 d DU . .
H616 H -0.0076 0.6168 0.8645 0.053 Uiso 1 1 calc R F .
C618 C 0.11686(18) 0.61985(10) 0.82859(14) 0.0343(7) Uani 1 1 d DU . .
H618 H 0.1631 0.6213 0.8427 0.041 Uiso 1 1 calc R F .
C617 C 0.08299(18) 0.61906(11) 0.86173(14) 0.0394(8) Uani 1 1 d DU F .
O605 O 0.11151(13) 0.61981(9) 0.91557(11) 0.0519(8) Uani 1 1 d DU . .
C622 C 0.1817(5) 0.6272(8) 0.9383(6) 0.053(4) Uani 0.54(4) 1 d PDU F 1
H22W H 0.1913 0.6522 0.9266 0.064 Uiso 0.54(4) 1 calc PR F 1
H22$ H 0.2054 0.6075 0.9272 0.064 Uiso 0.54(4) 1 calc PR F 1
C623 C 0.2014(7) 0.6266(6) 0.9989(6) 0.048(3) Uani 0.54(4) 1 d PDU F 1
H23K H 0.1779 0.6061 1.0087 0.057 Uiso 0.54(4) 1 calc PR F 1
H23L H 0.1898 0.6509 1.0109 0.057 Uiso 0.54(4) 1 calc PR F 1
C624 C 0.2766(7) 0.6199(9) 1.0261(6) 0.063(6) Uani 0.54(4) 1 d PDU F 1
H24P H 0.2907 0.6223 1.0647 0.095 Uiso 0.54(4) 1 calc PR F 1
H24Q H 0.2993 0.6387 1.0132 0.095 Uiso 0.54(4) 1 calc PR F 1
H24R H 0.2870 0.5945 1.0174 0.095 Uiso 0.54(4) 1 calc PR F 1
C22F C 0.1811(5) 0.6218(7) 0.9398(4) 0.030(3) Uani 0.46(4) 1 d PDU F 2
H62F H 0.1960 0.6469 0.9331 0.036 Uiso 0.46(4) 1 calc PR F 2
H62G H 0.2004 0.6023 0.9242 0.036 Uiso 0.46(4) 1 calc PR F 2
C23F C 0.2031(7) 0.6153(10) 0.9997(5) 0.050(4) Uani 0.46(4) 1 d PDU F 2
H62H H 0.1974 0.5884 1.0068 0.060 Uiso 0.46(4) 1 calc PR F 2
H62I H 0.1765 0.6308 1.0139 0.060 Uiso 0.46(4) 1 calc PR F 2
C24F C 0.2770(8) 0.6267(7) 1.0275(9) 0.053(5) Uani 0.46(4) 1 d PDU F 2
H62J H 0.2915 0.6232 1.0661 0.080 Uiso 0.46(4) 1 calc PR F 2
H62K H 0.2824 0.6532 1.0198 0.080 Uiso 0.46(4) 1 calc PR F 2
H62L H 0.3032 0.6106 1.0142 0.080 Uiso 0.46(4) 1 calc PR F 2
K1 K 0.78645(4) 0.25484(2) 0.87270(3) 0.03194(16) Uani 1 1 d U . .
K2 K 0.38834(4) 0.24411(2) 0.51953(3) 0.03514(18) Uani 1 1 d U . .
K3 K 0.32587(6) 0.50003(3) 0.86940(4) 0.0507(2) Uani 1 1 d DU . .
K4 K 0.35738(4) 0.48990(3) 0.50593(3) 0.0422(2) Uani 1 1 d DU . .
O1Z O 0.32371(14) 0.19140(7) 0.44985(11) 0.0470(7) Uani 1 1 d DU . .
N1Z N 0.34506(19) 0.13029(7) 0.44210(17) 0.0460(8) Uani 1 1 d DU . .
C1Z C 0.30800(19) 0.15848(10) 0.44513(14) 0.0380(8) Uani 1 1 d DU . .
H1Z H 0.2657 0.1525 0.4435 0.046 Uiso 1 1 calc R . .
C2Z C 0.3248(3) 0.09140(12) 0.4359(3) 0.090(2) Uani 1 1 d DU . .
H2Z1 H 0.3600 0.0755 0.4343 0.134 Uiso 0.50 1 calc PR . .
H2Z2 H 0.2861 0.0885 0.4030 0.134 Uiso 0.50 1 calc PR . .
H2Z3 H 0.3144 0.0837 0.4662 0.134 Uiso 0.50 1 calc PR . .
H2Z4 H 0.2803 0.0896 0.4347 0.134 Uiso 0.50 1 calc PR . .
H2Z5 H 0.3543 0.0767 0.4660 0.134 Uiso 0.50 1 calc PR . .
H2Z6 H 0.3259 0.0814 0.4028 0.134 Uiso 0.50 1 calc PR . .
C3Z C 0.4088(2) 0.13790(17) 0.4411(3) 0.0835(19) Uani 1 1 d DU . .
H3Z1 H 0.4294 0.1140 0.4382 0.125 Uiso 0.50 1 calc PR . .
H3Z2 H 0.4361 0.1508 0.4740 0.125 Uiso 0.50 1 calc PR . .
H3Z3 H 0.4038 0.1540 0.4105 0.125 Uiso 0.50 1 calc PR . .
H3Z4 H 0.4168 0.1652 0.4436 0.125 Uiso 0.50 1 calc PR . .
H3Z5 H 0.4101 0.1284 0.4078 0.125 Uiso 0.50 1 calc PR . .
H3Z6 H 0.4424 0.1252 0.4713 0.125 Uiso 0.50 1 calc PR . .
O1Y O 0.41538(14) 0.26240(8) 0.43190(11) 0.0444(6) Uani 1 1 d DU . .
N1Y N 0.46786(19) 0.23788(12) 0.38289(16) 0.0558(9) Uani 1 1 d DU . .
C1Y C 0.45498(19) 0.24090(11) 0.42658(16) 0.0400(8) Uani 1 1 d DU . .
H1Y H 0.4786 0.2250 0.4558 0.048 Uiso 1 1 calc R . .
C2Y C 0.5121(3) 0.20840(18) 0.3790(3) 0.0821(18) Uani 1 1 d DU . .
H2Y1 H 0.5166 0.2105 0.3448 0.123 Uiso 0.50 1 calc PR . .
H2Y2 H 0.4943 0.1835 0.3816 0.123 Uiso 0.50 1 calc PR . .
H2Y3 H 0.5549 0.2114 0.4080 0.123 Uiso 0.50 1 calc PR . .
H2Y4 H 0.5272 0.1931 0.4115 0.123 Uiso 0.50 1 calc PR . .
H2Y5 H 0.5495 0.2201 0.3746 0.123 Uiso 0.50 1 calc PR . .
H2Y6 H 0.4890 0.1922 0.3483 0.123 Uiso 0.50 1 calc PR . .
C3Y C 0.4332(3) 0.26051(16) 0.3363(2) 0.0745(15) Uani 1 1 d DU . .
H3Y1 H 0.4498 0.2550 0.3087 0.112 Uiso 0.50 1 calc PR . .
H3Y2 H 0.4396 0.2873 0.3457 0.112 Uiso 0.50 1 calc PR . .
H3Y3 H 0.3866 0.2545 0.3230 0.112 Uiso 0.50 1 calc PR . .
H3Y4 H 0.4009 0.2762 0.3429 0.112 Uiso 0.50 1 calc PR . .
H3Y5 H 0.4110 0.2439 0.3059 0.112 Uiso 0.50 1 calc PR . .
H3Y6 H 0.4641 0.2767 0.3286 0.112 Uiso 0.50 1 calc PR . .
O1X O 0.35457(17) 0.19186(9) 0.58145(13) 0.0599(8) Uani 1 1 d DU . .
N1X N 0.35709(18) 0.12849(10) 0.59538(16) 0.0495(9) Uani 1 1 d DU . .
C1X C 0.3763(2) 0.15996(13) 0.57894(16) 0.0469(9) Uani 1 1 d DU . .
H1X H 0.4086 0.1578 0.5644 0.056 Uiso 1 1 calc R . .
C2X C 0.3098(3) 0.12854(17) 0.6188(3) 0.0736(16) Uani 1 1 d DU . .
H2X1 H 0.3035 0.1027 0.6287 0.110 Uiso 0.50 1 calc PR . .
H2X2 H 0.2684 0.1384 0.5931 0.110 Uiso 0.50 1 calc PR . .
H2X3 H 0.3250 0.1446 0.6505 0.110 Uiso 0.50 1 calc PR . .
H2X4 H 0.2944 0.1544 0.6195 0.110 Uiso 0.50 1 calc PR . .
H2X5 H 0.3295 0.1188 0.6551 0.110 Uiso 0.50 1 calc PR . .
H2X6 H 0.2729 0.1125 0.5977 0.110 Uiso 0.50 1 calc PR . .
C3X C 0.3815(3) 0.09194(15) 0.5879(3) 0.0768(17) Uani 1 1 d DU . .
H3X1 H 0.3631 0.0723 0.6032 0.115 Uiso 0.50 1 calc PR . .
H3X2 H 0.4291 0.0916 0.6055 0.115 Uiso 0.50 1 calc PR . .
H3X3 H 0.3686 0.0872 0.5498 0.115 Uiso 0.50 1 calc PR . .
H3X4 H 0.4108 0.0951 0.5691 0.115 Uiso 0.50 1 calc PR . .
H3X5 H 0.3448 0.0757 0.5668 0.115 Uiso 0.50 1 calc PR . .
H3X6 H 0.4053 0.0802 0.6225 0.115 Uiso 0.50 1 calc PR . .
O1W O 0.26029(14) 0.27281(8) 0.45904(10) 0.0420(6) Uani 1 1 d DU . .
N1W N 0.2184(2) 0.24099(11) 0.51134(15) 0.0531(9) Uani 1 1 d DU . .
C1W C 0.2268(2) 0.24724(12) 0.46678(15) 0.0421(8) Uani 1 1 d DU . .
H1W H 0.2054 0.2306 0.4379 0.050 Uiso 1 1 calc R . .
C2W C 0.1833(3) 0.20831(16) 0.5180(2) 0.0750(16) Uani 1 1 d DU . .
H2W1 H 0.1817 0.2089 0.5534 0.113 Uiso 0.50 1 calc PR . .
H2W2 H 0.2056 0.1853 0.5143 0.113 Uiso 0.50 1 calc PR . .
H2W3 H 0.1388 0.2086 0.4908 0.113 Uiso 0.50 1 calc PR . .
H2W4 H 0.1691 0.1929 0.4856 0.113 Uiso 0.50 1 calc PR . .
H2W5 H 0.1452 0.2166 0.5247 0.113 Uiso 0.50 1 calc PR . .
H2W6 H 0.2119 0.1933 0.5482 0.113 Uiso 0.50 1 calc PR . .
C3W C 0.2487(3) 0.26499(16) 0.5577(2) 0.0754(17) Uani 1 1 d DU . .
H3W1 H 0.2360 0.2563 0.5865 0.113 Uiso 0.50 1 calc PR . .
H3W2 H 0.2343 0.2911 0.5485 0.113 Uiso 0.50 1 calc PR . .
H3W3 H 0.2962 0.2637 0.5694 0.113 Uiso 0.50 1 calc PR . .
H3W4 H 0.2750 0.2844 0.5498 0.113 Uiso 0.50 1 calc PR . .
H3W5 H 0.2767 0.2496 0.5878 0.113 Uiso 0.50 1 calc PR . .
H3W6 H 0.2148 0.2771 0.5669 0.113 Uiso 0.50 1 calc PR . .
O1V O 0.2451(2) 0.47163(15) 0.42665(19) 0.0509(14) Uani 0.698(8) 1 d PDU . 1
N1V N 0.1356(3) 0.4771(2) 0.3793(3) 0.0454(18) Uani 0.698(8) 1 d PDU . 1
C1V C 0.1961(3) 0.47099(15) 0.3841(2) 0.0381(13) Uani 0.698(8) 1 d PDU . 1
H1V H 0.2030 0.4657 0.3526 0.046 Uiso 0.698(8) 1 calc PR . 1
C2V C 0.1227(6) 0.4872(6) 0.4258(4) 0.087(5) Uani 0.698(8) 1 d PDU . 1
H2V1 H 0.0758 0.4914 0.4154 0.130 Uiso 0.349(4) 1 calc PR . 1
H2V2 H 0.1464 0.5103 0.4416 0.130 Uiso 0.349(4) 1 calc PR . 1
H2V3 H 0.1370 0.4666 0.4519 0.130 Uiso 0.349(4) 1 calc PR . 1
H2V4 H 0.1637 0.4875 0.4572 0.130 Uiso 0.349(4) 1 calc PR . 1
H2V5 H 0.0931 0.4686 0.4310 0.130 Uiso 0.349(4) 1 calc PR . 1
H2V6 H 0.1025 0.5122 0.4207 0.130 Uiso 0.349(4) 1 calc PR . 1
C3V C 0.0816(4) 0.4790(2) 0.3285(3) 0.065(2) Uani 0.698(8) 1 d PDU . 1
H3V1 H 0.0411 0.4832 0.3340 0.098 Uiso 0.349(4) 1 calc PR . 1
H3V2 H 0.0784 0.4552 0.3093 0.098 Uiso 0.349(4) 1 calc PR . 1
H3V3 H 0.0884 0.4999 0.3077 0.098 Uiso 0.349(4) 1 calc PR . 1
H3V4 H 0.0975 0.4757 0.3000 0.098 Uiso 0.349(4) 1 calc PR . 1
H3V5 H 0.0602 0.5037 0.3247 0.098 Uiso 0.349(4) 1 calc PR . 1
H3V6 H 0.0502 0.4590 0.3263 0.098 Uiso 0.349(4) 1 calc PR . 1
O1O O 0.2401(6) 0.4637(3) 0.4670(5) 0.068(4) Uani 0.302(8) 1 d PDU . 2
N1O N 0.1518(7) 0.4723(5) 0.3911(6) 0.046(4) Uani 0.302(8) 1 d PDU . 2
C1O C 0.2158(7) 0.4655(4) 0.4182(6) 0.059(4) Uani 0.302(8) 1 d PDU . 2
H1O H 0.2429 0.4619 0.3990 0.071 Uiso 0.302(8) 1 calc PR . 2
C2O C 0.1090(12) 0.4788(10) 0.4193(8) 0.057(6) Uani 0.302(8) 1 d PDU . 2
H2O1 H 0.0658 0.4865 0.3939 0.086 Uiso 0.151(4) 1 calc PR . 2
H2O2 H 0.1272 0.4988 0.4458 0.086 Uiso 0.151(4) 1 calc PR . 2
H2O3 H 0.1050 0.4555 0.4372 0.086 Uiso 0.151(4) 1 calc PR . 2
H2O4 H 0.1329 0.4741 0.4573 0.086 Uiso 0.151(4) 1 calc PR . 2
H2O5 H 0.0715 0.4617 0.4055 0.086 Uiso 0.151(4) 1 calc PR . 2
H2O6 H 0.0937 0.5051 0.4140 0.086 Uiso 0.151(4) 1 calc PR . 2
C3O C 0.1217(11) 0.4764(5) 0.3339(5) 0.066(5) Uani 0.302(8) 1 d PDU . 2
H3O1 H 0.0777 0.4867 0.3238 0.099 Uiso 0.151(4) 1 calc PR . 2
H3O2 H 0.1193 0.4517 0.3171 0.099 Uiso 0.151(4) 1 calc PR . 2
H3O3 H 0.1478 0.4937 0.3220 0.099 Uiso 0.151(4) 1 calc PR . 2
H3O4 H 0.1522 0.4680 0.3181 0.099 Uiso 0.151(4) 1 calc PR . 2
H3O5 H 0.1105 0.5030 0.3248 0.099 Uiso 0.151(4) 1 calc PR . 2
H3O6 H 0.0821 0.4611 0.3199 0.099 Uiso 0.151(4) 1 calc PR . 2
O1U O 0.3820(2) 0.45355(10) 0.95694(15) 0.0515(10) Uani 0.814(5) 1 d PDU . 1
N1U N 0.4227(3) 0.39479(16) 0.9830(2) 0.0523(16) Uani 0.814(5) 1 d PDU . 1
C1U C 0.4028(3) 0.42303(15) 0.9478(2) 0.0520(13) Uani 0.814(5) 1 d PDU . 1
H1U H 0.4049 0.4195 0.9139 0.062 Uiso 0.814(5) 1 calc PR . 1
C2U C 0.4197(4) 0.3963(3) 1.0350(3) 0.076(3) Uani 0.814(5) 1 d PDU . 1
H2U1 H 0.4355 0.3724 1.0536 0.114 Uiso 0.407(3) 1 calc PR . 1
H2U2 H 0.3746 0.4005 1.0310 0.114 Uiso 0.407(3) 1 calc PR . 1
H2U3 H 0.4471 0.4171 1.0555 0.114 Uiso 0.407(3) 1 calc PR . 1
H2U4 H 0.4026 0.4209 1.0398 0.114 Uiso 0.407(3) 1 calc PR . 1
H2U5 H 0.4636 0.3929 1.0624 0.114 Uiso 0.407(3) 1 calc PR . 1
H2U6 H 0.3910 0.3763 1.0380 0.114 Uiso 0.407(3) 1 calc PR . 1
C3U C 0.4456(5) 0.3596(2) 0.9682(4) 0.075(3) Uani 0.814(5) 1 d PDU . 1
H3U1 H 0.4576 0.3417 0.9979 0.112 Uiso 0.407(3) 1 calc PR . 1
H3U2 H 0.4838 0.3647 0.9597 0.112 Uiso 0.407(3) 1 calc PR . 1
H3U3 H 0.4109 0.3487 0.9370 0.112 Uiso 0.407(3) 1 calc PR . 1
H3U4 H 0.4439 0.3617 0.9319 0.112 Uiso 0.407(3) 1 calc PR . 1
H3U5 H 0.4177 0.3387 0.9700 0.112 Uiso 0.407(3) 1 calc PR . 1
H3U6 H 0.4906 0.3547 0.9927 0.112 Uiso 0.407(3) 1 calc PR . 1
O1N O 0.2766(9) 0.4596(4) 0.9078(7) 0.053(3) Uani 0.186(5) 1 d PDU . 2
N1N N 0.2759(10) 0.3956(5) 0.9019(8) 0.046(4) Uani 0.186(5) 1 d PDU . 2
C1N C 0.2714(10) 0.4282(4) 0.9252(8) 0.049(3) Uani 0.186(5) 1 d PDU . 2
H1N H 0.2637 0.4270 0.9571 0.059 Uiso 0.186(5) 1 calc PR . 2
C2N C 0.288(2) 0.3949(9) 0.8533(12) 0.071(2) Uani 0.186(5) 1 d PDU . 2
H2N1 H 0.2909 0.3686 0.8430 0.107 Uiso 0.093(3) 1 calc PR . 2
H2N2 H 0.3295 0.4077 0.8594 0.107 Uiso 0.093(3) 1 calc PR . 2
H2N3 H 0.2527 0.4077 0.8248 0.107 Uiso 0.093(3) 1 calc PR . 2
H2N4 H 0.2912 0.4208 0.8418 0.107 Uiso 0.093(3) 1 calc PR . 2
H2N5 H 0.2526 0.3816 0.8254 0.107 Uiso 0.093(3) 1 calc PR . 2
H2N6 H 0.3294 0.3817 0.8599 0.107 Uiso 0.093(3) 1 calc PR . 2
C3N C 0.2705(18) 0.3591(6) 0.9239(13) 0.071(9) Uani 0.186(5) 1 d PDU . 2
H3N1 H 0.2775 0.3391 0.9019 0.106 Uiso 0.093(3) 1 calc PR . 2
H3N2 H 0.2270 0.3565 0.9245 0.106 Uiso 0.093(3) 1 calc PR . 2
H3N3 H 0.3034 0.3572 0.9602 0.106 Uiso 0.093(3) 1 calc PR . 2
H3N4 H 0.2611 0.3627 0.9559 0.106 Uiso 0.093(3) 1 calc PR . 2
H3N5 H 0.3116 0.3454 0.9333 0.106 Uiso 0.093(3) 1 calc PR . 2
H3N6 H 0.2352 0.3447 0.8976 0.106 Uiso 0.093(3) 1 calc PR . 2
O1T O 0.2234(2) 0.45104(11) 0.85309(18) 0.0624(12) Uani 0.818(5) 1 d PDU . 1
N1T N 0.2508(3) 0.39214(15) 0.8878(2) 0.0455(13) Uani 0.818(5) 1 d PDU . 1
C1T C 0.2281(3) 0.42735(15) 0.8871(2) 0.0519(13) Uani 0.818(5) 1 d PDU . 1
H1T H 0.2148 0.4344 0.9150 0.062 Uiso 0.818(5) 1 calc PR . 1
C2T C 0.2688(5) 0.3793(2) 0.8449(3) 0.071(2) Uani 0.818(5) 1 d PDU . 1
H2T1 H 0.2834 0.3530 0.8511 0.107 Uiso 0.409(3) 1 calc PR . 1
H2T2 H 0.3042 0.3952 0.8434 0.107 Uiso 0.409(3) 1 calc PR . 1
H2T3 H 0.2310 0.3812 0.8111 0.107 Uiso 0.409(3) 1 calc PR . 1
H2T4 H 0.2623 0.3999 0.8193 0.107 Uiso 0.409(3) 1 calc PR . 1
H2T5 H 0.2416 0.3578 0.8270 0.107 Uiso 0.409(3) 1 calc PR . 1
H2T6 H 0.3147 0.3717 0.8593 0.107 Uiso 0.409(3) 1 calc PR . 1
C3T C 0.2512(4) 0.3637(2) 0.9261(3) 0.061(2) Uani 0.818(5) 1 d PDU . 1
H3T1 H 0.2688 0.3401 0.9185 0.092 Uiso 0.409(3) 1 calc PR . 1
H3T2 H 0.2067 0.3596 0.9237 0.092 Uiso 0.409(3) 1 calc PR . 1
H3T3 H 0.2786 0.3723 0.9620 0.092 Uiso 0.409(3) 1 calc PR . 1
H3T4 H 0.2339 0.3746 0.9510 0.092 Uiso 0.409(3) 1 calc PR . 1
H3T5 H 0.2960 0.3551 0.9457 0.092 Uiso 0.409(3) 1 calc PR . 1
H3T6 H 0.2241 0.3423 0.9074 0.092 Uiso 0.409(3) 1 calc PR . 1
O1M O 0.4302(11) 0.4632(5) 0.9660(7) 0.061(3) Uani 0.182(5) 1 d PDU . 2
N1M N 0.4493(11) 0.4014(5) 0.9891(9) 0.050(5) Uani 0.182(5) 1 d PDU . 2
C1M C 0.4389(10) 0.4297(5) 0.9550(9) 0.059(5) Uani 0.182(5) 1 d PDU . 2
H1M H 0.4380 0.4245 0.9206 0.071 Uiso 0.182(5) 1 calc PR . 2
C2M C 0.4539(16) 0.4077(9) 1.0430(10) 0.065(8) Uani 0.182(5) 1 d PDU . 2
H2M1 H 0.4636 0.3838 1.0626 0.097 Uiso 0.091(3) 1 calc PR . 2
H2M2 H 0.4123 0.4176 1.0420 0.097 Uiso 0.091(3) 1 calc PR . 2
H2M3 H 0.4887 0.4259 1.0608 0.097 Uiso 0.091(3) 1 calc PR . 2
H2M4 H 0.4461 0.4344 1.0477 0.097 Uiso 0.091(3) 1 calc PR . 2
H2M5 H 0.4974 0.4006 1.0682 0.097 Uiso 0.091(3) 1 calc PR . 2
H2M6 H 0.4211 0.3923 1.0495 0.097 Uiso 0.091(3) 1 calc PR . 2
C3M C 0.4591(19) 0.3627(6) 0.9754(15) 0.053(7) Uani 0.182(5) 1 d PDU . 2
H3M1 H 0.4670 0.3463 1.0062 0.079 Uiso 0.091(3) 1 calc PR . 2
H3M2 H 0.4967 0.3618 0.9652 0.079 Uiso 0.091(3) 1 calc PR . 2
H3M3 H 0.4201 0.3541 0.9456 0.079 Uiso 0.091(3) 1 calc PR . 2
H3M4 H 0.4555 0.3618 0.9385 0.079 Uiso 0.091(3) 1 calc PR . 2
H3M5 H 0.4258 0.3463 0.9794 0.079 Uiso 0.091(3) 1 calc PR . 2
H3M6 H 0.5025 0.3540 0.9991 0.079 Uiso 0.091(3) 1 calc PR . 2
O1S O 0.82241(16) 0.30752(9) 0.81528(12) 0.0531(8) Uani 1 1 d DU . .
N1S N 0.82549(17) 0.36797(10) 0.78856(15) 0.0467(8) Uani 1 1 d DU . .
C1S C 0.8042(2) 0.34047(13) 0.81102(16) 0.0491(10) Uani 1 1 d DU . .
H1S H 0.7724 0.3469 0.8248 0.059 Uiso 1 1 calc R . .
C2S C 0.8724(3) 0.35906(16) 0.7649(2) 0.0617(13) Uani 1 1 d DU . .
H2S1 H 0.8830 0.3821 0.7500 0.093 Uiso 0.50 1 calc PR . .
H2S2 H 0.8534 0.3404 0.7365 0.093 Uiso 0.50 1 calc PR . .
H2S3 H 0.9121 0.3487 0.7922 0.093 Uiso 0.50 1 calc PR . .
H2S4 H 0.8827 0.3321 0.7691 0.093 Uiso 0.50 1 calc PR . .
H2S5 H 0.9123 0.3737 0.7826 0.093 Uiso 0.50 1 calc PR . .
H2S6 H 0.8536 0.3654 0.7270 0.093 Uiso 0.50 1 calc PR . .
C3S C 0.8052(3) 0.40691(14) 0.7869(2) 0.0671(14) Uani 1 1 d DU . .
H3S1 H 0.8270 0.4222 0.7688 0.101 Uiso 0.50 1 calc PR . .
H3S2 H 0.8170 0.4163 0.8233 0.101 Uiso 0.50 1 calc PR . .
H3S3 H 0.7579 0.4086 0.7676 0.101 Uiso 0.50 1 calc PR . .
H3S4 H 0.7743 0.4092 0.8043 0.101 Uiso 0.50 1 calc PR . .
H3S5 H 0.7843 0.4151 0.7498 0.101 Uiso 0.50 1 calc PR . .
H3S6 H 0.8434 0.4228 0.8055 0.101 Uiso 0.50 1 calc PR . .
O1Q O 0.3857(4) 0.55748(17) 0.9350(3) 0.0339(13) Uani 0.698(7) 1 d PDU . 1
N1Q N 0.3725(5) 0.62104(18) 0.9361(3) 0.047(2) Uani 0.698(7) 1 d PDU . 1
C1Q C 0.3595(2) 0.58706(14) 0.9142(2) 0.0354(11) Uani 0.698(7) 1 d PDU . 1
H1Q H 0.3270 0.5855 0.8792 0.042 Uiso 0.698(7) 1 calc PR . 1
C2Q C 0.3395(3) 0.65501(16) 0.9083(2) 0.0471(15) Uani 0.698(7) 1 d PDU . 1
H2Q1 H 0.3549 0.6769 0.9317 0.071 Uiso 0.349(3) 1 calc PR . 1
H2Q2 H 0.2923 0.6522 0.8979 0.071 Uiso 0.349(3) 1 calc PR . 1
H2Q3 H 0.3489 0.6587 0.8764 0.071 Uiso 0.349(3) 1 calc PR . 1
H2Q4 H 0.3092 0.6483 0.8723 0.071 Uiso 0.349(3) 1 calc PR . 1
H2Q5 H 0.3718 0.6730 0.9061 0.071 Uiso 0.349(3) 1 calc PR . 1
H2Q6 H 0.3152 0.6665 0.9276 0.071 Uiso 0.349(3) 1 calc PR . 1
C3Q C 0.4180(3) 0.62607(16) 0.9913(2) 0.0398(14) Uani 0.698(7) 1 d PDU . 1
H3Q1 H 0.4203 0.6529 1.0008 0.060 Uiso 0.349(3) 1 calc PR . 1
H3Q2 H 0.4614 0.6173 0.9952 0.060 Uiso 0.349(3) 1 calc PR . 1
H3Q3 H 0.4030 0.6115 1.0149 0.060 Uiso 0.349(3) 1 calc PR . 1
H3Q4 H 0.4362 0.6015 1.0064 0.060 Uiso 0.349(3) 1 calc PR . 1
H3Q5 H 0.3950 0.6371 1.0120 0.060 Uiso 0.349(3) 1 calc PR . 1
H3Q6 H 0.4534 0.6429 0.9924 0.060 Uiso 0.349(3) 1 calc PR . 1
O1P O 0.3718(9) 0.5583(4) 0.9424(9) 0.041(3) Uani 0.302(7) 1 d PDU . 2
N1P N 0.3745(7) 0.6229(3) 0.9429(5) 0.027(3) Uani 0.302(7) 1 d PDU . 2
C1P C 0.3839(6) 0.5888(3) 0.9646(5) 0.040(3) Uani 0.302(7) 1 d PDU . 2
H1P H 0.4025 0.5881 1.0024 0.048 Uiso 0.302(7) 1 calc PR . 2
C2P C 0.3500(10) 0.6283(4) 0.8856(4) 0.069(5) Uani 0.302(7) 1 d PDU . 2
H2P1 H 0.3492 0.6553 0.8776 0.103 Uiso 0.151(3) 1 calc PR . 2
H2P2 H 0.3058 0.6180 0.8692 0.103 Uiso 0.151(3) 1 calc PR . 2
H2P3 H 0.3785 0.6152 0.8714 0.103 Uiso 0.151(3) 1 calc PR . 2
H2P4 H 0.3398 0.6037 0.8679 0.103 Uiso 0.151(3) 1 calc PR . 2
H2P5 H 0.3832 0.6410 0.8763 0.103 Uiso 0.151(3) 1 calc PR . 2
H2P6 H 0.3105 0.6438 0.8741 0.103 Uiso 0.151(3) 1 calc PR . 2
C3P C 0.3941(8) 0.6573(4) 0.9742(6) 0.058(4) Uani 0.302(7) 1 d PDU . 2
H3P1 H 0.3866 0.6791 0.9503 0.086 Uiso 0.151(3) 1 calc PR . 2
H3P2 H 0.4405 0.6559 0.9971 0.086 Uiso 0.151(3) 1 calc PR . 2
H3P3 H 0.3685 0.6603 0.9961 0.086 Uiso 0.151(3) 1 calc PR . 2
H3P4 H 0.4105 0.6511 1.0121 0.086 Uiso 0.151(3) 1 calc PR . 2
H3P5 H 0.3566 0.6743 0.9652 0.086 Uiso 0.151(3) 1 calc PR . 2
H3P6 H 0.4286 0.6699 0.9662 0.086 Uiso 0.151(3) 1 calc PR . 2
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'
K K 0.2009 0.2494 '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'
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
N301 Zn1 N201 123.77(14) . .
N301 Zn1 N101 115.91(13) . .
N201 Zn1 N101 118.51(12) . .
N301 Zn1 N1 85.38(12) . .
N201 Zn1 N1 85.18(11) . .
N101 Zn1 N1 86.05(11) . .
C301 N1 C101 114.2(3) . .
C301 N1 C201 114.3(3) . .
C101 N1 C201 113.2(3) . .
C301 N1 Zn1 104.8(2) . .
C101 N1 Zn1 104.4(2) . .
C201 N1 Zn1 104.6(2) . .
N1 C101 C102 110.8(3) . .
N1 C101 H10C 109.5 . .
C102 C101 H10C 109.5 . .
N1 C101 H10D 109.5 . .
C102 C101 H10D 109.5 . .
H10C C101 H10D 108.1 . .
N101 C102 C101 108.8(3) . .
N101 C102 H10A 109.9 . .
C101 C102 H10A 109.9 . .
N101 C102 H10B 109.9 . .
C101 C102 H10B 109.9 . .
H10A C102 H10B 108.3 . .
C103 N101 C102 117.0(3) . .
C103 N101 Zn1 132.6(2) . .
C102 N101 Zn1 107.9(2) . .
C103 O101 K1 129.3(2) . .
O101 C103 N101 127.1(3) . .
O101 C103 C104 115.8(3) . .
N101 C103 C104 117.0(3) . .
N1 C201 C202 109.9(3) . .
N1 C201 H20A 109.7 . .
C202 C201 H20A 109.7 . .
N1 C201 H20B 109.7 . .
C202 C201 H20B 109.7 . .
H20A C201 H20B 108.2 . .
N201 C202 C201 108.3(3) . .
N201 C202 H20C 110.0 . .
C201 C202 H20C 110.0 . .
N201 C202 H20D 110.0 . .
C201 C202 H20D 110.0 . .
H20C C202 H20D 108.4 . .
C203 N201 C202 118.0(3) . .
C203 N201 Zn1 133.3(2) . .
C202 N201 Zn1 107.7(2) . .
C203 O201 K2 135.5(2) . .
O201 C203 N201 127.2(3) . .
O201 C203 C204 119.2(3) . .
N201 C203 C204 113.6(3) . .
N1 C301 C302 111.6(3) . .
N1 C301 H30C 109.3 . .
C302 C301 H30C 109.3 . .
N1 C301 H30D 109.3 . .
C302 C301 H30D 109.3 . .
H30C C301 H30D 108.0 . .
N301 C302 C301 108.3(3) . .
N301 C302 H30A 110.0 . .
C301 C302 H30A 110.0 . .
N301 C302 H30B 110.0 . .
C301 C302 H30B 110.0 . .
H30A C302 H30B 108.4 . .
C303 N301 C302 117.3(3) . .
C303 N301 Zn1 135.1(3) . .
C302 N301 Zn1 107.6(2) . .
O301 C303 N301 126.7(4) . .
O301 C303 C304 116.7(3) . .
N301 C303 C304 116.7(3) . .
N202 Zn2 N102 121.22(14) . .
N202 Zn2 N302 117.85(14) . .
N102 Zn2 N302 118.98(13) . .
N202 Zn2 N2 85.42(12) . .
N102 Zn2 N2 84.97(13) . .
N302 Zn2 N2 85.67(13) . .
C311 N2 C211 113.9(3) . .
C311 N2 C111 115.4(3) . .
C211 N2 C111 113.2(3) . .
C311 N2 Zn2 103.6(2) . .
C211 N2 Zn2 104.7(2) . .
C111 N2 Zn2 104.5(2) . .
N2 C111 C112 111.5(3) . .
N2 C111 H11C 109.3 . .
C112 C111 H11C 109.3 . .
N2 C111 H11D 109.3 . .
C112 C111 H11D 109.3 . .
H11C C111 H11D 108.0 . .
N102 C112 C111 108.9(3) . .
N102 C112 H11E 109.9 . .
C111 C112 H11E 109.9 . .
N102 C112 H11F 109.9 . .
C111 C112 H11F 109.9 . .
H11E C112 H11F 108.3 . .
C110 N102 C112 117.1(3) . .
C110 N102 Zn2 129.9(3) . .
C112 N102 Zn2 109.9(2) . .
O102 C110 N102 126.8(3) . .
O102 C110 C106 119.4(3) . .
N102 C110 C106 113.7(3) . .
N2 C211 C212 109.9(3) . .
N2 C211 H21A 109.7 . .
C212 C211 H21A 109.7 . .
N2 C211 H21B 109.7 . .
C212 C211 H21B 109.7 . .
H21A C211 H21B 108.2 . .
N202 C212 C211 109.9(3) . .
N202 C212 H21C 109.7 . .
C211 C212 H21C 109.7 . .
N202 C212 H21D 109.7 . .
C211 C212 H21D 109.7 . .
H21C C212 H21D 108.2 . .
C210 N202 C212 116.6(3) . .
C210 N202 Zn2 135.0(2) . .
C212 N202 Zn2 107.1(2) . .
C210 O202 K4 133.1(2) . .
O202 C210 N202 125.4(3) . .
O202 C210 C206 118.2(3) . .
N202 C210 C206 116.4(3) . .
N2 C311 C312 111.9(3) . .
N2 C311 H31C 109.2 . .
C312 C311 H31C 109.2 . .
N2 C311 H31D 109.2 . .
C312 C311 H31D 109.2 . .
H31C C311 H31D 107.9 . .
N302 C312 C311 110.1(3) . .
N302 C312 H31E 109.6 . .
C311 C312 H31E 109.6 . .
N302 C312 H31F 109.6 . .
C311 C312 H31F 109.6 . .
H31E C312 H31F 108.2 . .
C310 N302 C312 117.0(3) . .
C310 N302 Zn2 133.8(3) . .
C312 N302 Zn2 107.5(2) . .
C310 O302 K3 145.9(3) . .
O302 C310 N302 125.3(4) . .
O302 C310 C306 117.6(4) . .
N302 C310 C306 117.0(3) . .
C109 C104 C105 119.6(3) . .
C109 C104 C103 120.8(3) . .
C105 C104 C103 119.5(3) . .
C104 C105 C106 119.6(3) . .
C104 C105 H105 120.2 . .
C106 C105 H105 120.2 . .
C107 C106 C105 120.1(3) . .
C107 C106 C110 119.7(3) . .
C105 C106 C110 120.2(3) . .
C108 C107 C106 119.5(3) . .
C108 C107 H107 120.3 . .
C106 C107 H107 120.3 . .
C104 C109 C108 119.9(3) . .
C104 C109 H109 120.1 . .
C108 C109 H109 120.1 . .
O103 C108 C107 120.6(3) . .
O103 C108 C109 118.5(3) . .
C107 C108 C109 120.9(3) . .
C108 O103 C113 116.6(2) . .
C114 C113 C18A 118.7(6) . .
C114 C113 C14A 23.4(4) . .
C18A C113 C14A 121.7(8) . .
C114 C113 O103 121.5(3) . .
C18A C113 O103 115.1(6) . .
C14A C113 O103 123.2(6) . .
C114 C113 C118 121.0(4) . .
C18A C113 C118 24.9(5) . .
C14A C113 C118 112.8(6) . .
O103 C113 C118 117.4(3) . .
C115 C114 C113 119.8(4) . .
C115 C114 H114 120.1 . .
C113 C114 H114 120.1 . .
C114 C115 O104 116.5(4) . .
C114 C115 C116 121.7(4) . .
O104 C115 C116 121.8(4) . .
C115 O104 C119 119.6(4) . .
O104 C119 C120 108.1(5) . .
O104 C119 H11A 110.1 . .
C120 C119 H11A 110.1 . .
O104 C119 H11B 110.1 . .
C120 C119 H11B 110.1 . .
H11A C119 H11B 108.4 . .
C119 C120 C121 111.2(7) . .
C119 C120 H12A 109.4 . .
C121 C120 H12A 109.4 . .
C119 C120 H12B 109.4 . .
C121 C120 H12B 109.4 . .
H12A C120 H12B 108.0 . .
C120 C121 H12C 109.5 . .
C120 C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12C C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C115 C116 C117 118.5(4) . .
C115 C116 H116 120.8 . .
C117 C116 H116 120.8 . .
C117 C118 C113 117.3(4) . .
C117 C118 H118 121.4 . .
C113 C118 H118 121.4 . .
O105 C117 C118 122.9(4) . .
O105 C117 C116 115.7(4) . .
C118 C117 C116 121.4(4) . .
C117 O105 C122 119.6(3) . .
O105 C122 C123 107.4(4) . .
O105 C122 H12F 110.2 . .
C123 C122 H12F 110.2 . .
O105 C122 H12G 110.2 . .
C123 C122 H12G 110.2 . .
H12F C122 H12G 108.5 . .
C122 C123 C124 111.6(4) . .
C122 C123 H12H 109.3 . .
C124 C123 H12H 109.3 . .
C122 C123 H12I 109.3 . .
C124 C123 H12I 109.3 . .
H12H C123 H12I 108.0 . .
C123 C124 H12J 109.5 . .
C123 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C15A C14A C113 119.1(9) . .
C15A C14A H14A 120.4 . .
C113 C14A H14A 120.4 . .
C14A C15A O04A 116.0(10) . .
C14A C15A C16A 121.5(10) . .
O04A C15A C16A 122.3(10) . .
C15A O04A C19A 120.3(13) . .
O04A C19A C20A 111.4(15) . .
O04A C19A H19A 109.3 . .
C20A C19A H19A 109.3 . .
O04A C19A H19B 109.3 . .
C20A C19A H19B 109.3 . .
H19A C19A H19B 108.0 . .
C19A C20A C21A 113.4(17) . .
C19A C20A H20E 108.9 . .
C21A C20A H20E 108.9 . .
C19A C20A H20F 108.9 . .
C21A C20A H20F 108.9 . .
H20E C20A H20F 107.7 . .
C20A C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20A C21A H21G 109.5 . .
H21E C21A H21G 109.5 . .
H21F C21A H21G 109.5 . .
C15A C16A C17A 118.6(10) . .
C15A C16A H16A 120.7 . .
C17A C16A H16A 120.7 . .
C113 C18A C17A 117.5(9) . .
C113 C18A H18A 121.3 . .
C17A C18A H18A 121.3 . .
O05A C17A C16A 118.2(10) . .
O05A C17A C18A 119.4(9) . .
C16A C17A C18A 121.5(9) . .
C17A O05A C22A 119.6(10) . .
O05A C22A C23A 106.5(11) . .
O05A C22A H22A 110.4 . .
C23A C22A H22A 110.4 . .
O05A C22A H22B 110.4 . .
C23A C22A H22B 110.4 . .
H22A C22A H22B 108.6 . .
C22A C23A C24A 108.2(13) . .
C22A C23A H23A 110.1 . .
C24A C23A H23A 110.1 . .
C22A C23A H23B 110.1 . .
C24A C23A H23B 110.1 . .
H23A C23A H23B 108.4 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C209 C204 C205 120.6(3) . .
C209 C204 C203 119.6(3) . .
C205 C204 C203 119.8(3) . .
C204 C205 C206 118.7(3) . .
C204 C205 H205 120.6 . .
C206 C205 H205 120.6 . .
C207 C206 C205 120.4(3) . .
C207 C206 C210 121.6(3) . .
C205 C206 C210 117.9(3) . .
C206 C207 C208 120.2(3) . .
C206 C207 H207 119.9 . .
C208 C207 H207 119.9 . .
C204 C209 C208 118.5(3) . .
C204 C209 H209 120.7 . .
C208 C209 H209 120.7 . .
C207 C208 O203 118.7(3) . .
C207 C208 C209 121.0(3) . .
O203 C208 C209 120.2(3) . .
C213 O203 C208 120.3(3) . .
C213 O203 C13B 7.0(5) . .
C208 O203 C13B 113.3(5) . .
C214 C213 O203 117.1(7) . .
C214 C213 C218 121.4(7) . .
O203 C213 C218 121.5(8) . .
C213 C214 C215 118.7(7) . .
C213 C214 H214 120.7 . .
C215 C214 H214 120.7 . .
O204 C215 C216 125.0(7) . .
O204 C215 C214 114.4(6) . .
C216 C215 C214 120.6(7) . .
C215 O204 C219 119.4(6) . .
O204 C219 C220 105.4(7) . .
O204 C219 H21H 110.7 . .
C220 C219 H21H 110.7 . .
O204 C219 H21I 110.7 . .
C220 C219 H21I 110.7 . .
H21H C219 H21I 108.8 . .
C219 C220 C221 113.8(9) . .
C219 C220 H22C 108.8 . .
C221 C220 H22C 108.8 . .
C219 C220 H22D 108.8 . .
C221 C220 H22D 108.8 . .
H22C C220 H22D 107.7 . .
C220 C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
C220 C221 H22G 109.5 . .
H22E C221 H22G 109.5 . .
H22F C221 H22G 109.5 . .
C215 C216 C217 120.0(7) . .
C215 C216 H216 120.0 . .
C217 C216 H216 120.0 . .
C217 C218 C213 117.6(8) . .
C217 C218 H218 121.2 . .
C213 C218 H218 121.2 . .
C216 C217 O205 115.6(8) . .
C216 C217 C218 121.6(7) . .
O205 C217 C218 122.7(7) . .
C217 O205 C222 116.9(7) . .
O205 C222 C223 105.8(7) . .
O205 C222 H22H 110.6 . .
C223 C222 H22H 110.6 . .
O205 C222 H22I 110.6 . .
C223 C222 H22I 110.6 . .
H22H C222 H22I 108.7 . .
C222 C223 C224 111.8(7) . .
C222 C223 H22J 109.3 . .
C224 C223 H22J 109.3 . .
C222 C223 H22K 109.3 . .
C224 C223 H22K 109.3 . .
H22J C223 H22K 107.9 . .
C223 C224 H22L 109.5 . .
C223 C224 H22M 109.5 . .
H22L C224 H22M 109.5 . .
C223 C224 H22N 109.5 . .
H22L C224 H22N 109.5 . .
H22M C224 H22N 109.5 . .
C14B C13B C18B 124.2(12) . .
C14B C13B O203 123.6(12) . .
C18B C13B O203 112.2(12) . .
C13B C14B C15B 118.3(12) . .
C13B C14B H14B 120.9 . .
C15B C14B H14B 120.9 . .
O04B C15B C16B 125.6(12) . .
O04B C15B C14B 116.8(12) . .
C16B C15B C14B 117.5(12) . .
C15B O04B C19B 123.3(13) . .
O04B C19B C20B 117.7(14) . .
O04B C19B H19C 107.9 . .
C20B C19B H19C 107.9 . .
O04B C19B H19D 107.9 . .
C20B C19B H19D 107.9 . .
H19C C19B H19D 107.2 . .
C19B C20B C21B 113.4(14) . .
C19B C20B H20G 108.9 . .
C21B C20B H20G 108.9 . .
C19B C20B H20H 108.9 . .
C21B C20B H20H 108.9 . .
H20G C20B H20H 107.7 . .
C20B C21B H21J 109.5 . .
C20B C21B H21K 109.5 . .
H21J C21B H21K 109.5 . .
C20B C21B H21L 109.5 . .
H21J C21B H21L 109.5 . .
H21K C21B H21L 109.5 . .
C17B C16B C15B 123.4(13) . .
C17B C16B H16B 118.3 . .
C15B C16B H16B 118.3 . .
C17B C18B C13B 116.5(13) . .
C17B C18B H18B 121.7 . .
C13B C18B H18B 121.7 . .
C16B C17B O05B 120.1(13) . .
C16B C17B C18B 120.1(13) . .
O05B C17B C18B 119.8(13) . .
C17B O05B C22B 116.3(14) . .
O05B C22B C23B 113.6(15) . .
O05B C22B H22O 108.9 . .
C23B C22B H22O 108.9 . .
O05B C22B H22P 108.9 . .
C23B C22B H22P 108.9 . .
H22O C22B H22P 107.7 . .
C22B C23B C24B 106.5(15) . .
C22B C23B H23C 110.4 . .
C24B C23B H23C 110.4 . .
C22B C23B H23D 110.4 . .
C24B C23B H23D 110.4 . .
H23C C23B H23D 108.6 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C305 C304 C309 118.4(4) . .
C305 C304 C303 119.3(4) . .
C309 C304 C303 122.3(4) . .
C306 C305 C304 121.1(4) . .
C306 C305 H305 119.4 . .
C304 C305 H305 119.4 . .
C305 C306 C307 121.2(4) . .
C305 C306 C310 118.7(3) . .
C307 C306 C310 120.0(3) . .
C306 C307 C308 117.2(4) . .
C306 C307 H307 121.4 . .
C308 C307 H307 121.4 . .
C308 C309 C304 119.7(4) . .
C308 C309 H309 120.2 . .
C304 C309 H309 120.2 . .
C309 C308 O303 118.0(3) . .
C309 C308 C307 122.2(4) . .
O303 C308 C307 119.8(3) . .
C13C O303 C308 117.3(4) . .
C13C O303 C313 7.7(11) . .
C308 O303 C313 117.3(3) . .
C314 C313 C318 121.2(8) . .
C314 C313 O303 117.0(9) . .
C318 C313 O303 121.8(9) . .
C313 C314 C315 120.4(8) . .
C313 C314 H314 119.8 . .
C315 C314 H314 119.8 . .
O304 C315 C316 124.7(9) . .
O304 C315 C314 116.5(9) . .
C316 C315 C314 118.7(8) . .
C315 O304 C319 119.1(10) . .
O304 C319 C320 113.3(9) . .
O304 C319 H31A 108.9 . .
C320 C319 H31A 108.9 . .
O304 C319 H31B 108.9 . .
C320 C319 H31B 108.9 . .
H31A C319 H31B 107.7 . .
C319 C320 C321 114.7(10) . .
C319 C320 H32A 108.6 . .
C321 C320 H32A 108.6 . .
C319 C320 H32B 108.6 . .
C321 C320 H32B 108.6 . .
H32A C320 H32B 107.6 . .
C320 C321 H32C 109.5 . .
C320 C321 H32D 109.5 . .
H32C C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32C C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C317 C316 C315 120.2(8) . .
C317 C316 H316 119.9 . .
C315 C316 H316 119.9 . .
C313 C318 C317 117.8(8) . .
C313 C318 H318 121.1 . .
C317 C318 H318 121.1 . .
O305 C317 C316 113.7(8) . .
O305 C317 C318 124.6(8) . .
C316 C317 C318 121.6(8) . .
C317 O305 C322 117.4(7) . .
O305 C322 C323 106.9(8) . .
O305 C322 H32F 110.3 . .
C323 C322 H32F 110.3 . .
O305 C322 H32G 110.3 . .
C323 C322 H32G 110.3 . .
H32F C322 H32G 108.6 . .
C324 C323 C322 113.5(9) . .
C324 C323 H32H 108.9 . .
C322 C323 H32H 108.9 . .
C324 C323 H32I 108.9 . .
C322 C323 H32I 108.9 . .
H32H C323 H32I 107.7 . .
C323 C324 H32J 109.5 . .
C323 C324 H32K 109.5 . .
H32J C324 H32K 109.5 . .
C323 C324 H32L 109.5 . .
H32J C324 H32L 109.5 . .
H32K C324 H32L 109.5 . .
C14C C13C O303 119.2(12) . .
C14C C13C C18C 125.5(11) . .
O303 C13C C18C 115.3(11) . .
C13C C14C C15C 115.8(12) . .
C13C C14C H14C 122.1 . .
C15C C14C H14C 122.1 . .
O04C C15C C16C 121.8(11) . .
O04C C15C C14C 116.4(12) . .
C16C C15C C14C 121.7(11) . .
C15C O04C C19C 116.3(15) . .
O04C C19C C20C 105.8(12) . .
O04C C19C H19E 110.6 . .
C20C C19C H19E 110.6 . .
O04C C19C H19F 110.6 . .
C20C C19C H19F 110.6 . .
H19E C19C H19F 108.7 . .
C19C C20C C21C 110.9(13) . .
C19C C20C H20I 109.5 . .
C21C C20C H20I 109.5 . .
C19C C20C H20J 109.5 . .
C21C C20C H20J 109.5 . .
H20I C20C H20J 108.0 . .
C20C C21C H21M 109.5 . .
C20C C21C H21N 109.5 . .
H21M C21C H21N 109.5 . .
C20C C21C H21O 109.5 . .
H21M C21C H21O 109.5 . .
H21N C21C H21O 109.5 . .
C15C C16C C17C 119.8(12) . .
C15C C16C H16C 120.1 . .
C17C C16C H16C 120.1 . .
C13C C18C C17C 115.0(12) . .
C13C C18C H18C 122.5 . .
C17C C18C H18C 122.5 . .
O05C C17C C16C 115.1(11) . .
O05C C17C C18C 122.7(11) . .
C16C C17C C18C 122.1(11) . .
C17C O05C C22C 122.2(10) . .
O05C C22C C23C 106.3(11) . .
O05C C22C H22Q 110.5 . .
C23C C22C H22Q 110.5 . .
O05C C22C H22R 110.5 . .
C23C C22C H22R 110.5 . .
H22Q C22C H22R 108.7 . .
C22C C23C C24C 115.9(13) . .
C22C C23C H23E 108.3 . .
C24C C23C H23E 108.3 . .
C22C C23C H23F 108.3 . .
C24C C23C H23F 108.3 . .
H23E C23C H23F 107.4 . .
C23C C24C H24G 109.5 . .
C23C C24C H24H 109.5 . .
H24G C24C H24H 109.5 . .
C23C C24C H24I 109.5 . .
H24G C24C H24I 109.5 . .
H24H C24C H24I 109.5 . .
N401 Zn3 N501 120.97(14) . .
N401 Zn3 N601 118.04(12) . .
N501 Zn3 N601 119.03(13) . .
N401 Zn3 N3 85.53(12) . .
N501 Zn3 N3 85.74(12) . .
N601 Zn3 N3 84.71(12) . .
C401 N3 C601 113.0(3) . .
C401 N3 C501 113.8(3) . .
C601 N3 C501 114.2(3) . .
C401 N3 Zn3 103.9(2) . .
C601 N3 Zn3 105.8(2) . .
C501 N3 Zn3 104.9(2) . .
N3 C401 C402 111.0(3) . .
N3 C401 H40C 109.4 . .
C402 C401 H40C 109.4 . .
N3 C401 H40D 109.4 . .
C402 C401 H40D 109.4 . .
H40C C401 H40D 108.0 . .
N401 C402 C401 107.5(3) . .
N401 C402 H40A 110.2 . .
C401 C402 H40A 110.2 . .
N401 C402 H40B 110.2 . .
C401 C402 H40B 110.2 . .
H40A C402 H40B 108.5 . .
C403 N401 C402 117.1(3) . .
C403 N401 Zn3 134.6(2) . .
C402 N401 Zn3 107.3(2) . .
C403 O401 K1 141.4(2) . 3_455
O401 C403 N401 126.9(3) . .
O401 C403 C404 118.9(3) . .
N401 C403 C404 114.2(3) . .
N3 C501 C502 110.4(3) . .
N3 C501 H50C 109.6 . .
C502 C501 H50C 109.6 . .
N3 C501 H50D 109.6 . .
C502 C501 H50D 109.6 . .
H50C C501 H50D 108.1 . .
N501 C502 C501 109.0(4) . .
N501 C502 H50A 109.9 . .
C501 C502 H50A 109.9 . .
N501 C502 H50B 109.9 . .
C501 C502 H50B 109.9 . .
H50A C502 H50B 108.3 . .
C503 N501 C502 117.3(3) . .
C503 N501 Zn3 133.4(3) . .
C502 N501 Zn3 107.2(2) . .
O501 C503 N501 125.5(4) . .
O501 C503 C504 118.4(3) . .
N501 C503 C504 116.0(3) . .
N3 C601 C602 109.7(3) . .
N3 C601 H60C 109.7 . .
C602 C601 H60C 109.7 . .
N3 C601 H60D 109.7 . .
C602 C601 H60D 109.7 . .
H60C C601 H60D 108.2 . .
N601 C602 C601 108.7(3) . .
N601 C602 H60A 110.0 . .
C601 C602 H60A 110.0 . .
N601 C602 H60B 110.0 . .
C601 C602 H60B 110.0 . .
H60A C602 H60B 108.3 . .
C603 N601 C602 116.6(3) . .
C603 N601 Zn3 134.0(2) . .
C602 N601 Zn3 108.3(3) . .
C603 O601 K2 139.9(2) . 3_455
O601 C603 N601 126.5(3) . .
O601 C603 C604 118.5(3) . .
N601 C603 C604 115.0(3) . .
N402 Zn4 N602 119.85(15) . .
N402 Zn4 N502 118.55(14) . .
N602 Zn4 N502 119.63(15) . .
N402 Zn4 N4 86.14(13) . .
N602 Zn4 N4 84.73(13) . .
N502 Zn4 N4 85.13(14) . .
C411 N4 C511 113.5(3) . .
C411 N4 C611 113.4(4) . .
C511 N4 C611 115.2(3) . .
C411 N4 Zn4 103.1(2) . .
C511 N4 Zn4 104.9(3) . .
C611 N4 Zn4 105.1(2) . .
N402 C412 C411 108.7(3) . .
N402 C412 H41C 109.9 . .
C411 C412 H41C 109.9 . .
N402 C412 H41D 109.9 . .
C411 C412 H41D 109.9 . .
H41C C412 H41D 108.3 . .
N4 C411 C412 112.0(3) . .
N4 C411 H41E 109.2 . .
C412 C411 H41E 109.2 . .
N4 C411 H41F 109.2 . .
C412 C411 H41F 109.2 . .
H41E C411 H41F 107.9 . .
C410 N402 C412 116.7(3) . .
C410 N402 Zn4 135.4(3) . .
C412 N402 Zn4 107.1(2) . .
C410 O402 K3 134.2(2) . .
O402 C410 N402 126.0(3) . .
O402 C410 C406 118.3(3) . .
N402 C410 C406 115.7(3) . .
N4 C511 C512 110.4(3) . .
N4 C511 H51A 109.6 . .
C512 C511 H51A 109.6 . .
N4 C511 H51B 109.6 . .
C512 C511 H51B 109.6 . .
H51A C511 H51B 108.1 . .
N502 C512 C511 108.9(4) . .
N502 C512 H51C 109.9 . .
C511 C512 H51C 109.9 . .
N502 C512 H51D 109.9 . .
C511 C512 H51D 109.9 . .
H51C C512 H51D 108.3 . .
C510 N502 C512 115.8(3) . .
C510 N502 Zn4 135.6(3) . .
C512 N502 Zn4 107.9(3) . .
C510 O502 K4 137.5(3) . .
O502 C510 N502 126.5(4) . .
O502 C510 C506 118.7(4) . .
N502 C510 C506 114.8(3) . .
N4 C611 C612 109.5(4) . .
N4 C611 H61A 109.8 . .
C612 C611 H61A 109.8 . .
N4 C611 H61B 109.8 . .
C612 C611 H61B 109.8 . .
H61A C611 H61B 108.2 . .
N602 C612 C611 107.5(3) . .
N602 C612 H61C 110.2 . .
C611 C612 H61C 110.2 . .
N602 C612 H61D 110.2 . .
C611 C612 H61D 110.2 . .
H61C C612 H61D 108.5 . .
C610 N602 C612 117.1(3) . .
C610 N602 Zn4 132.3(3) . .
C612 N602 Zn4 108.6(3) . .
O602 C610 N602 126.5(3) . .
O602 C610 C606 118.9(3) . .
N602 C610 C606 114.7(3) . .
C409 C404 C405 120.1(3) . .
C409 C404 C403 119.9(3) . .
C405 C404 C403 120.0(3) . .
C406 C405 C404 120.2(3) . .
C406 C405 H405 119.9 . .
C404 C405 H405 119.9 . .
C405 C406 C407 119.8(3) . .
C405 C406 C410 118.5(3) . .
C407 C406 C410 121.5(3) . .
C408 C407 C406 118.6(3) . .
C408 C407 H407 120.7 . .
C406 C407 H407 120.7 . .
C408 C409 C404 118.9(3) . .
C408 C409 H409 120.6 . .
C404 C409 H409 120.6 . .
C409 C408 C407 121.8(3) . .
C409 C408 O403 119.9(3) . .
C407 C408 O403 118.3(3) . .
C413 O403 C408 117.0(3) . .
O403 C413 C414 115.8(3) . .
O403 C413 C418 122.5(3) . .
C414 C413 C418 121.8(3) . .
C415 C414 C413 118.9(3) . .
C415 C414 H414 120.5 . .
C413 C414 H414 120.5 . .
O404 C415 C416 114.7(3) . .
O404 C415 C414 124.8(3) . .
C416 C415 C414 120.6(3) . .
C415 O404 C419 118.1(3) . .
O404 C419 C420 107.7(4) . .
O404 C419 H41A 110.2 . .
C420 C419 H41A 110.2 . .
O404 C419 H41B 110.2 . .
C420 C419 H41B 110.2 . .
H41A C419 H41B 108.5 . .
C419 C420 C421 112.4(4) . .
C419 C420 H42A 109.1 . .
C421 C420 H42A 109.1 . .
C419 C420 H42B 109.1 . .
C421 C420 H42B 109.1 . .
H42A C420 H42B 107.9 . .
C420 C421 H42C 109.5 . .
C420 C421 H42D 109.5 . .
H42C C421 H42D 109.5 . .
C420 C421 H42E 109.5 . .
H42C C421 H42E 109.5 . .
H42D C421 H42E 109.5 . .
C415 C416 C417 120.1(4) . .
C415 C416 H416 120.0 . .
C417 C416 H416 120.0 . .
C413 C418 C417 117.7(3) . .
C413 C418 H418 121.1 . .
C417 C418 H418 121.1 . .
O405 C417 C416 119.1(4) . .
O405 C417 C418 120.1(4) . .
C416 C417 C418 120.8(4) . .
C417 O405 C22D 123.6(8) . .
C417 O405 C422 120.2(4) . .
C22D O405 C422 116.1(8) . .
O405 C422 C423 111.4(7) . .
O405 C422 H42F 109.3 . .
C423 C422 H42F 109.3 . .
O405 C422 H42G 109.3 . .
C423 C422 H42G 109.3 . .
H42F C422 H42G 108.0 . .
C422 C423 C424 107.4(9) . .
C422 C423 H42H 110.2 . .
C424 C423 H42H 110.2 . .
C422 C423 H42I 110.2 . .
C424 C423 H42I 110.2 . .
H42H C423 H42I 108.5 . .
C423 C424 H42J 109.5 . .
C423 C424 H42K 109.5 . .
H42J C424 H42K 109.5 . .
C423 C424 H42L 109.5 . .
H42J C424 H42L 109.5 . .
H42K C424 H42L 109.5 . .
O405 C22D C23D 109.5(12) . .
O405 C22D H22S 109.8 . .
C23D C22D H22S 109.8 . .
O405 C22D H22T 109.8 . .
C23D C22D H22T 109.8 . .
H22S C22D H22T 108.2 . .
C22D C23D C24D 109.0(12) . .
C22D C23D H23G 109.9 . .
C24D C23D H23G 109.9 . .
C22D C23D H23H 109.9 . .
C24D C23D H23H 109.9 . .
H23G C23D H23H 108.3 . .
C23D C24D H24J 109.5 . .
C23D C24D H24K 109.5 . .
H24J C24D H24K 109.5 . .
C23D C24D H24L 109.5 . .
H24J C24D H24L 109.5 . .
H24K C24D H24L 109.5 . .
C509 C504 C505 119.7(4) . .
C509 C504 C503 121.7(4) . .
C505 C504 C503 118.5(4) . .
C506 C505 C504 119.3(4) . .
C506 C505 H505 120.4 . .
C504 C505 H505 120.4 . .
C507 C506 C505 120.2(4) . .
C507 C506 C510 120.9(4) . .
C505 C506 C510 118.8(4) . .
C508 C507 C506 119.8(4) . .
C508 C507 H507 120.1 . .
C506 C507 H507 120.1 . .
C504 C509 C508 120.0(3) . .
C504 C509 H509 120.0 . .
C508 C509 H509 120.0 . .
C507 C508 O503 121.8(4) . .
C507 C508 C509 120.7(4) . .
O503 C508 C509 117.5(3) . .
C508 O503 C513 120.7(3) . .
C508 O503 C13E 113.8(4) . .
C513 O503 C13E 8.7(9) . .
C514 C513 C518 122.4(7) . .
C514 C513 O503 119.4(8) . .
C518 C513 O503 118.2(8) . .
C513 C514 C515 119.6(7) . .
C513 C514 H514 120.2 . .
C515 C514 H514 120.2 . .
O504 C515 C516 114.6(6) . .
O504 C515 C514 125.0(7) . .
C516 C515 C514 120.3(7) . .
C515 O504 C519 117.0(5) . .
O504 C519 C520 106.6(6) . .
O504 C519 H51E 110.4 . .
C520 C519 H51E 110.4 . .
O504 C519 H51F 110.4 . .
C520 C519 H51F 110.4 . .
H51E C519 H51F 108.6 . .
C521 C520 C519 109.0(9) . .
C521 C520 H52A 109.9 . .
C519 C520 H52A 109.9 . .
C521 C520 H52B 109.9 . .
C519 C520 H52B 109.9 . .
H52A C520 H52B 108.3 . .
C520 C521 H52C 109.5 . .
C520 C521 H52D 109.5 . .
H52C C521 H52D 109.5 . .
C520 C521 H52E 109.5 . .
H52C C521 H52E 109.5 . .
H52D C521 H52E 109.5 . .
C515 C516 C517 118.4(6) . .
C515 C516 H516 120.8 . .
C517 C516 H516 120.8 . .
C513 C518 C517 116.1(8) . .
C513 C518 H518 121.9 . .
C517 C518 H518 121.9 . .
O505 C517 C516 114.6(7) . .
O505 C517 C518 122.3(7) . .
C516 C517 C518 123.1(7) . .
C517 O505 C522 118.0(7) . .
O505 C522 C523 104.5(8) . .
O505 C522 H52F 110.9 . .
C523 C522 H52F 110.9 . .
O505 C522 H52G 110.9 . .
C523 C522 H52G 110.9 . .
H52F C522 H52G 108.9 . .
C522 C523 C524 108.0(9) . .
C522 C523 H52H 110.1 . .
C524 C523 H52H 110.1 . .
C522 C523 H52I 110.1 . .
C524 C523 H52I 110.1 . .
H52H C523 H52I 108.4 . .
C523 C524 H52J 109.5 . .
C523 C524 H52K 109.5 . .
H52J C524 H52K 109.5 . .
C523 C524 H52L 109.5 . .
H52J C524 H52L 109.5 . .
H52K C524 H52L 109.5 . .
C14E C13E C18E 125.4(11) . .
C14E C13E O503 119.4(12) . .
C18E C13E O503 115.2(12) . .
C13E C14E C15E 118.6(11) . .
C13E C14E H14E 120.7 . .
C15E C14E H14E 120.7 . .
O04E C15E C16E 123.1(11) . .
O04E C15E C14E 118.7(12) . .
C16E C15E C14E 118.2(10) . .
C15E O04E C19E 120.4(12) . .
O04E C19E C20E 113.8(14) . .
O04E C19E H19G 108.8 . .
C20E C19E H19G 108.8 . .
O04E C19E H19H 108.8 . .
C20E C19E H19H 108.8 . .
H19G C19E H19H 107.7 . .
C19E C20E C21E 105.3(15) . .
C19E C20E H20K 110.7 . .
C21E C20E H20K 110.7 . .
C19E C20E H20L 110.7 . .
C21E C20E H20L 110.7 . .
H20K C20E H20L 108.8 . .
C20E C21E H21P 109.5 . .
C20E C21E H21Q 109.5 . .
H21P C21E H21Q 109.5 . .
C20E C21E H21R 109.5 . .
H21P C21E H21R 109.5 . .
H21Q C21E H21R 109.5 . .
C15E C16E C17E 121.6(11) . .
C15E C16E H16E 119.2 . .
C17E C16E H16E 119.2 . .
C13E C18E C17E 115.2(12) . .
C13E C18E H18E 122.4 . .
C17E C18E H18E 122.4 . .
O05E C17E C16E 119.9(12) . .
O05E C17E C18E 119.2(12) . .
C16E C17E C18E 121.0(12) . .
C17E O05E C22E 119.5(13) . .
O05E C22E C23E 107.9(14) . .
O05E C22E H22U 110.1 . .
C23E C22E H22U 110.1 . .
O05E C22E H22V 110.1 . .
C23E C22E H22V 110.1 . .
H22U C22E H22V 108.4 . .
C22E C23E C24E 109.9(16) . .
C22E C23E H23I 109.7 . .
C24E C23E H23I 109.7 . .
C22E C23E H23J 109.7 . .
C24E C23E H23J 109.7 . .
H23I C23E H23J 108.2 . .
C23E C24E H24M 109.5 . .
C23E C24E H24N 109.5 . .
H24M C24E H24N 109.5 . .
C23E C24E H24O 109.5 . .
H24M C24E H24O 109.5 . .
H24N C24E H24O 109.5 . .
C609 C604 C605 119.8(3) . .
C609 C604 C603 122.6(3) . .
C605 C604 C603 117.4(3) . .
C606 C605 C604 120.0(3) . .
C606 C605 H605 120.0 . .
C604 C605 H605 120.0 . .
C605 C606 C607 120.2(3) . .
C605 C606 C610 119.4(3) . .
C607 C606 C610 120.3(3) . .
C608 C607 C606 118.9(3) . .
C608 C607 H607 120.6 . .
C606 C607 H607 120.6 . .
C604 C609 C608 119.3(3) . .
C604 C609 H609 120.3 . .
C608 C609 H609 120.3 . .
C607 C608 O603 118.9(3) . .
C607 C608 C609 121.5(3) . .
O603 C608 C609 119.2(3) . .
C613 O603 C608 121.5(3) . .
O603 C613 C614 124.6(3) . .
O603 C613 C618 112.8(3) . .
C614 C613 C618 122.6(3) . .
C613 C614 C615 117.5(3) . .
C613 C614 H614 121.3 . .
C615 C614 H614 121.3 . .
O604 C615 C616 124.2(4) . .
O604 C615 C614 114.5(4) . .
C616 C615 C614 121.3(3) . .
C615 O604 C619 116.7(4) . .
C615 O604 C19F 115.6(11) . .
C619 O604 C19F 22(2) . .
O604 C619 C620 106.8(5) . .
O604 C619 H19I 110.4 . .
C620 C619 H19I 110.4 . .
O604 C619 H19J 110.4 . .
C620 C619 H19J 110.4 . .
H19I C619 H19J 108.6 . .
C619 C620 C621 110.0(6) . .
C619 C620 H20M 109.7 . .
C621 C620 H20M 109.7 . .
C619 C620 H20N 109.7 . .
C621 C620 H20N 109.7 . .
H20M C620 H20N 108.2 . .
C620 C621 H21S 109.5 . .
C620 C621 H21T 109.5 . .
H21S C621 H21T 109.5 . .
C620 C621 H21U 109.5 . .
H21S C621 H21U 109.5 . .
H21T C621 H21U 109.5 . .
O604 C19F C20F 110.2(17) . .
O604 C19F H61E 109.6 . .
C20F C19F H61E 109.6 . .
O604 C19F H61F 109.6 . .
C20F C19F H61F 109.6 . .
H61E C19F H61F 108.1 . .
C19F C20F C21F 112.6(18) . .
C19F C20F H62A 109.1 . .
C21F C20F H62A 109.1 . .
C19F C20F H62B 109.1 . .
C21F C20F H62B 109.1 . .
H62A C20F H62B 107.8 . .
C20F C21F H62C 109.5 . .
C20F C21F H62D 109.5 . .
H62C C21F H62D 109.5 . .
C20F C21F H62E 109.5 . .
H62C C21F H62E 109.5 . .
H62D C21F H62E 109.5 . .
C615 C616 C617 119.2(4) . .
C615 C616 H616 120.4 . .
C617 C616 H616 120.4 . .
C617 C618 C613 118.1(3) . .
C617 C618 H618 121.0 . .
C613 C618 H618 121.0 . .
O605 C617 C618 124.2(3) . .
O605 C617 C616 114.4(3) . .
C618 C617 C616 121.3(3) . .
C617 O605 C22F 118.0(5) . .
C617 O605 C622 115.9(7) . .
C22F O605 C622 8(2) . .
O605 C622 C623 105.4(11) . .
O605 C622 H22W 110.7 . .
C623 C622 H22W 110.7 . .
O605 C622 H22$ 110.7 . .
C623 C622 H22$ 110.7 . .
H22W C622 H22$ 108.8 . .
C622 C623 C624 108.6(11) . .
C622 C623 H23K 110.0 . .
C624 C623 H23K 110.0 . .
C622 C623 H23L 110.0 . .
C624 C623 H23L 110.0 . .
H23K C623 H23L 108.4 . .
C623 C624 H24P 109.5 . .
C623 C624 H24Q 109.5 . .
H24P C624 H24Q 109.5 . .
C623 C624 H24R 109.5 . .
H24P C624 H24R 109.5 . .
H24Q C624 H24R 109.5 . .
O605 C22F C23F 109.1(9) . .
O605 C22F H62F 109.9 . .
C23F C22F H62F 109.9 . .
O605 C22F H62G 109.9 . .
C23F C22F H62G 109.9 . .
H62F C22F H62G 108.3 . .
C22F C23F C24F 108.6(12) . .
C22F C23F H62H 110.0 . .
C24F C23F H62H 110.0 . .
C22F C23F H62I 110.0 . .
C24F C23F H62I 110.0 . .
H62H C23F H62I 108.3 . .
C23F C24F H62J 109.5 . .
C23F C24F H62K 109.5 . .
H62J C24F H62K 109.5 . .
C23F C24F H62L 109.5 . .
H62J C24F H62L 109.5 . .
H62K C24F H62L 109.5 . .
O401 K1 O101 112.13(8) 3_545 .
O401 K1 O1Z 177.76(9) 3_545 4
O101 K1 O1Z 70.03(8) . 4
O401 K1 O1S 95.53(9) 3_545 .
O101 K1 O1S 82.07(10) . .
O1Z K1 O1S 84.10(9) 4 .
O401 K1 O1Y 101.34(9) 3_545 4
O101 K1 O1Y 146.28(9) . 4
O1Z K1 O1Y 76.47(9) 4 4
O1S K1 O1Y 90.99(9) . 4
O401 K1 O1W 108.21(8) 3_545 4
O101 K1 O1W 86.94(9) . 4
O1Z K1 O1W 72.26(8) 4 4
O1S K1 O1W 156.17(9) . 4
O1Y K1 O1W 86.49(9) 4 4
O401 K1 C1W 120.54(10) 3_545 4
O101 K1 C1W 66.47(10) . 4
O1Z K1 C1W 60.63(10) 4 4
O1S K1 C1W 138.51(11) . 4
O1Y K1 C1W 100.33(10) 4 4
O1W K1 C1W 21.41(9) 4 4
O401 K1 C1Y 106.11(10) 3_545 4
O101 K1 C1Y 135.81(9) . 4
O1Z K1 C1Y 71.67(10) 4 4
O1S K1 C1Y 72.86(9) . 4
O1Y K1 C1Y 18.49(8) 4 4
O1W K1 C1Y 101.63(9) 4 4
C1W K1 C1Y 111.42(10) 4 4
O401 K1 K2 133.75(6) 3_545 4
O101 K1 K2 106.56(6) . 4
O1Z K1 K2 44.88(5) 4 4
O1S K1 K2 114.34(7) . 4
O1Y K1 K2 47.03(6) 4 4
O1W K1 K2 49.19(6) 4 4
C1W K1 K2 55.44(7) 4 4
C1Y K1 K2 55.99(7) 4 4
O201 K2 O1Z 173.30(10) . .
O201 K2 O601 99.09(9) . 3_545
O1Z K2 O601 85.46(9) . 3_545
O201 K2 O1Y 107.74(9) . .
O1Z K2 O1Y 77.53(9) . .
O601 K2 O1Y 83.71(9) 3_545 .
O201 K2 O1X 98.96(9) . .
O1Z K2 O1X 76.69(10) . .
O601 K2 O1X 82.24(10) 3_545 .
O1Y K2 O1X 151.45(10) . .
O201 K2 O1W 103.65(8) . .
O1Z K2 O1W 72.27(8) . .
O601 K2 O1W 156.88(8) 3_545 .
O1Y K2 O1W 85.42(8) . .
O1X K2 O1W 98.17(10) . .
O201 K2 C1W 113.18(10) . .
O1Z K2 C1W 61.14(10) . .
O601 K2 C1W 144.01(10) 3_545 .
O1Y K2 C1W 100.37(9) . .
O1X K2 C1W 77.54(10) . .
O1W K2 C1W 21.65(9) . .
O201 K2 C1Y 112.97(9) . .
O1Z K2 C1Y 73.39(10) . .
O601 K2 C1Y 64.72(10) 3_545 .
O1Y K2 C1Y 19.41(9) . .
O1X K2 C1Y 136.49(10) . .
O1W K2 C1Y 101.89(9) . .
C1W K2 C1Y 112.97(10) . .
O201 K2 C1X 110.28(9) . .
O1Z K2 C1X 67.06(9) . .
O601 K2 C1X 65.38(10) 3_545 .
O1Y K2 C1X 133.81(10) . .
O1X K2 C1X 19.54(10) . .
O1W K2 C1X 109.58(10) . .
C1W K2 C1X 87.94(11) . .
C1Y K2 C1X 117.20(11) . .
O201 K2 K1 134.69(6) . 4_454
O1Z K2 K1 46.26(6) . 4_454
O601 K2 K1 111.39(7) 3_545 4_454
O1Y K2 K1 47.06(6) . 4_454
O1X K2 K1 117.23(7) . 4_454
O1W K2 K1 47.90(6) . 4_454
C1W K2 K1 55.45(7) . 4_454
C1Y K2 K1 57.52(7) . 4_454
C1X K2 K1 112.59(7) . 4_454
O1N K3 O302 105.2(4) . .
O1N K3 O402 122.9(4) . .
O302 K3 O402 103.70(9) . .
O1N K3 O1Q 111.6(4) . .
O302 K3 O1Q 125.53(17) . .
O402 K3 O1Q 88.63(19) . .
O1N K3 O1T 33.7(4) . .
O302 K3 O1T 93.35(12) . .
O402 K3 O1T 97.05(11) . .
O1Q K3 O1T 138.21(17) . .
O1N K3 O1U 50.9(5) . .
O302 K3 O1U 87.26(11) . .
O402 K3 O1U 168.92(11) . .
O1Q K3 O1U 86.2(2) . .
O1T K3 O1U 80.42(13) . .
O1N K3 O1P 104.2(5) . .
O302 K3 O1P 134.0(4) . .
O402 K3 O1P 88.8(5) . .
O1Q K3 O1P 8.9(4) . .
O1T K3 O1P 129.4(3) . .
O1U K3 O1P 84.6(5) . .
O1N K3 O1V 58.4(4) . 2_565
O302 K3 O1V 163.03(13) . 2_565
O402 K3 O1V 84.17(11) . 2_565
O1Q K3 O1V 68.91(17) . 2_565
O1T K3 O1V 70.55(13) . 2_565
O1U K3 O1V 84.82(13) . 2_565
O1P K3 O1V 60.1(3) . 2_565
O1N K3 O1M 71.1(6) . .
O302 K3 O1M 81.3(4) . .
O402 K3 O1M 161.9(4) . .
O1Q K3 O1M 74.6(4) . .
O1T K3 O1M 100.1(4) . .
O1U K3 O1M 20.2(4) . .
O1P K3 O1M 75.7(6) . .
O1V K3 O1M 95.9(4) 2_565 .
O1N K3 C1V 62.1(4) . 2_565
O302 K3 C1V 148.93(13) . 2_565
O402 K3 C1V 67.77(12) . 2_565
O1Q K3 C1V 85.00(18) . 2_565
O1T K3 C1V 59.83(13) . 2_565
O1U K3 C1V 101.96(14) . 2_565
O1P K3 C1V 76.9(4) . 2_565
O1V K3 C1V 22.68(12) 2_565 2_565
O1M K3 C1V 116.5(4) . 2_565
O1N K3 C1Q 119.7(4) . .
O302 K3 C1Q 131.25(12) . .
O402 K3 C1Q 68.13(11) . .
O1Q K3 C1Q 20.70(19) . .
O1T K3 C1Q 134.63(13) . .
O1U K3 C1Q 105.94(12) . .
O1P K3 C1Q 21.5(5) . .
O1V K3 C1Q 65.56(13) 2_565 .
O1M K3 C1Q 95.3(4) . .
C1V K3 C1Q 75.07(13) 2_565 .
O1N K3 C1N 10.1(4) . .
O302 K3 C1N 95.9(3) . .
O402 K3 C1N 130.4(3) . .
O1Q K3 C1N 115.8(3) . .
O1T K3 C1N 36.0(3) . .
O1U K3 C1N 45.0(4) . .
O1P K3 C1N 109.3(5) . .
O1V K3 C1N 68.1(3) 2_565 .
O1M K3 C1N 65.1(5) . .
C1V K3 C1N 72.1(3) 2_565 .
C1Q K3 C1N 126.9(3) . .
O1P K4 O1O 81.5(5) 2_564 .
O1P K4 O1U 93.4(3) 2_564 2_564
O1O K4 O1U 116.7(3) . 2_564
O1P K4 O202 86.4(4) 2_564 .
O1O K4 O202 111.0(3) . .
O1U K4 O202 131.72(12) 2_564 .
O1P K4 O502 168.4(5) 2_564 .
O1O K4 O502 90.6(3) . .
O1U K4 O502 82.61(12) 2_564 .
O202 K4 O502 104.36(10) . .
O1P K4 O1V 67.1(5) 2_564 .
O1O K4 O1V 25.9(3) . .
O1U K4 O1V 95.05(15) 2_564 .
O202 K4 O1V 128.18(13) . .
O502 K4 O1V 102.31(13) . .
O1P K4 O1Q 7.2(5) 2_564 2_564
O1O K4 O1Q 87.8(4) . 2_564
O1U K4 O1Q 87.55(15) 2_564 2_564
O202 K4 O1Q 87.23(16) . 2_564
O502 K4 O1Q 168.07(16) . 2_564
O1V K4 O1Q 71.8(2) . 2_564
O1P K4 O1M 83.6(5) 2_564 2_564
O1O K4 O1M 134.0(5) . 2_564
O1U K4 O1M 22.1(4) 2_564 2_564
O202 K4 O1M 111.2(5) . 2_564
O502 K4 O1M 96.1(4) . 2_564
O1V K4 O1M 109.1(4) . 2_564
O1Q K4 O1M 76.7(4) 2_564 2_564
O1P K4 O1N 89.0(5) 2_564 2_564
O1O K4 O1N 72.6(4) . 2_564
O1U K4 O1N 44.2(3) 2_564 2_564
O202 K4 O1N 173.7(3) . 2_564
O502 K4 O1N 80.6(3) . 2_564
O1V K4 O1N 53.2(3) . 2_564
O1Q K4 O1N 87.7(3) 2_564 2_564
O1M K4 O1N 63.9(5) 2_564 2_564
O1P K4 C1P 21.5(3) 2_564 2_564
O1O K4 C1P 80.4(4) . 2_564
O1U K4 C1P 113.2(2) 2_564 2_564
O202 K4 C1P 67.3(2) . 2_564
O502 K4 C1P 164.0(2) . 2_564
O1V K4 C1P 75.1(2) . 2_564
O1Q K4 C1P 26.0(3) 2_564 2_564
O1M K4 C1P 99.7(4) 2_564 2_564
O1N K4 C1P 108.9(3) 2_564 2_564
O1P K4 C1O 70.2(6) 2_564 .
O1O K4 C1O 20.5(3) . .
O1U K4 C1O 99.5(3) 2_564 .
O202 K4 C1O 125.2(3) . .
O502 K4 C1O 99.6(3) . .
O1V K4 C1O 5.5(3) . .
O1Q K4 C1O 75.3(4) 2_564 .
O1M K4 C1O 114.3(5) 2_564 .
O1N K4 C1O 56.8(4) 2_564 .
C1P K4 C1O 76.3(4) 2_564 .
O1P K4 K3 51.2(4) 2_564 2_564
O1O K4 K3 81.2(3) . 2_564
O1U K4 K3 51.00(8) 2_564 2_564
O202 K4 K3 134.73(7) . 2_564
O502 K4 K3 119.40(8) . 2_564
O1V K4 K3 55.24(11) . 2_564
O1Q K4 K3 48.68(14) 2_564 2_564
O1M K4 K3 56.1(4) 2_564 2_564
O1N K4 K3 39.6(3) 2_564 2_564
C1P K4 K3 72.5(2) 2_564 2_564
C1O K4 K3 60.7(3) . 2_564
C1Z O1Z K2 143.9(2) . .
C1Z O1Z K1 127.1(2) . 4_454
K2 O1Z K1 88.86(8) . 4_454
C1Z N1Z C2Z 123.8(5) . .
C1Z N1Z C3Z 120.0(4) . .
C2Z N1Z C3Z 116.0(4) . .
O1Z C1Z N1Z 125.1(4) . .
O1Z C1Z H1Z 117.5 . .
N1Z C1Z H1Z 117.5 . .
N1Z C2Z H2Z1 109.5 . .
N1Z C2Z H2Z2 109.5 . .
H2Z1 C2Z H2Z2 109.5 . .
N1Z C2Z H2Z3 109.5 . .
H2Z1 C2Z H2Z3 109.5 . .
H2Z2 C2Z H2Z3 109.5 . .
N1Z C2Z H2Z4 109.5 . .
H2Z1 C2Z H2Z4 141.1 . .
H2Z2 C2Z H2Z4 56.3 . .
H2Z3 C2Z H2Z4 56.3 . .
N1Z C2Z H2Z5 109.5 . .
H2Z1 C2Z H2Z5 56.3 . .
H2Z2 C2Z H2Z5 141.1 . .
H2Z3 C2Z H2Z5 56.3 . .
H2Z4 C2Z H2Z5 109.5 . .
N1Z C2Z H2Z6 109.5 . .
H2Z1 C2Z H2Z6 56.3 . .
H2Z2 C2Z H2Z6 56.3 . .
H2Z3 C2Z H2Z6 141.1 . .
H2Z4 C2Z H2Z6 109.5 . .
H2Z5 C2Z H2Z6 109.5 . .
N1Z C3Z H3Z1 109.5 . .
N1Z C3Z H3Z2 109.5 . .
H3Z1 C3Z H3Z2 109.5 . .
N1Z C3Z H3Z3 109.5 . .
H3Z1 C3Z H3Z3 109.5 . .
H3Z2 C3Z H3Z3 109.5 . .
N1Z C3Z H3Z4 109.5 . .
H3Z1 C3Z H3Z4 141.1 . .
H3Z2 C3Z H3Z4 56.3 . .
H3Z3 C3Z H3Z4 56.3 . .
N1Z C3Z H3Z5 109.5 . .
H3Z1 C3Z H3Z5 56.3 . .
H3Z2 C3Z H3Z5 141.1 . .
H3Z3 C3Z H3Z5 56.3 . .
H3Z4 C3Z H3Z5 109.5 . .
N1Z C3Z H3Z6 109.5 . .
H3Z1 C3Z H3Z6 56.3 . .
H3Z2 C3Z H3Z6 56.3 . .
H3Z3 C3Z H3Z6 141.1 . .
H3Z4 C3Z H3Z6 109.5 . .
H3Z5 C3Z H3Z6 109.5 . .
C1Y O1Y K2 111.6(3) . .
C1Y O1Y K1 115.4(2) . 4_454
K2 O1Y K1 85.91(9) . 4_454
C1Y N1Y C3Y 120.9(4) . .
C1Y N1Y C2Y 120.3(4) . .
C3Y N1Y C2Y 118.4(4) . .
O1Y C1Y N1Y 125.0(4) . .
O1Y C1Y K2 49.0(2) . .
N1Y C1Y K2 167.5(3) . .
O1Y C1Y K1 46.10(19) . 4_454
N1Y C1Y K1 101.4(3) . 4_454
K2 C1Y K1 66.49(8) . 4_454
O1Y C1Y H1Y 117.5 . .
N1Y C1Y H1Y 117.5 . .
K2 C1Y H1Y 69.7 . .
K1 C1Y H1Y 122.5 4_454 .
N1Y C2Y H2Y1 109.5 . .
N1Y C2Y H2Y2 109.5 . .
H2Y1 C2Y H2Y2 109.5 . .
N1Y C2Y H2Y3 109.5 . .
H2Y1 C2Y H2Y3 109.5 . .
H2Y2 C2Y H2Y3 109.5 . .
N1Y C2Y H2Y4 109.5 . .
H2Y1 C2Y H2Y4 141.1 . .
H2Y2 C2Y H2Y4 56.3 . .
H2Y3 C2Y H2Y4 56.3 . .
N1Y C2Y H2Y5 109.5 . .
H2Y1 C2Y H2Y5 56.3 . .
H2Y2 C2Y H2Y5 141.1 . .
H2Y3 C2Y H2Y5 56.3 . .
H2Y4 C2Y H2Y5 109.5 . .
N1Y C2Y H2Y6 109.5 . .
H2Y1 C2Y H2Y6 56.3 . .
H2Y2 C2Y H2Y6 56.3 . .
H2Y3 C2Y H2Y6 141.1 . .
H2Y4 C2Y H2Y6 109.5 . .
H2Y5 C2Y H2Y6 109.5 . .
N1Y C3Y H3Y1 109.5 . .
N1Y C3Y H3Y2 109.5 . .
H3Y1 C3Y H3Y2 109.5 . .
N1Y C3Y H3Y3 109.5 . .
H3Y1 C3Y H3Y3 109.5 . .
H3Y2 C3Y H3Y3 109.5 . .
N1Y C3Y H3Y4 109.5 . .
H3Y1 C3Y H3Y4 141.1 . .
H3Y2 C3Y H3Y4 56.3 . .
H3Y3 C3Y H3Y4 56.3 . .
N1Y C3Y H3Y5 109.5 . .
H3Y1 C3Y H3Y5 56.3 . .
H3Y2 C3Y H3Y5 141.1 . .
H3Y3 C3Y H3Y5 56.3 . .
H3Y4 C3Y H3Y5 109.5 . .
N1Y C3Y H3Y6 109.5 . .
H3Y1 C3Y H3Y6 56.3 . .
H3Y2 C3Y H3Y6 56.3 . .
H3Y3 C3Y H3Y6 141.1 . .
H3Y4 C3Y H3Y6 109.5 . .
H3Y5 C3Y H3Y6 109.5 . .
C1X O1X K2 111.5(3) . .
C1X N1X C2X 122.6(4) . .
C1X N1X C3X 120.9(4) . .
C2X N1X C3X 116.5(4) . .
O1X C1X N1X 124.1(4) . .
O1X C1X K2 48.9(2) . .
N1X C1X K2 166.8(3) . .
O1X C1X H1X 118.0 . .
N1X C1X H1X 118.0 . .
K2 C1X H1X 70.3 . .
N1X C2X H2X1 109.5 . .
N1X C2X H2X2 109.5 . .
H2X1 C2X H2X2 109.5 . .
N1X C2X H2X3 109.5 . .
H2X1 C2X H2X3 109.5 . .
H2X2 C2X H2X3 109.5 . .
N1X C2X H2X4 109.5 . .
H2X1 C2X H2X4 141.1 . .
H2X2 C2X H2X4 56.3 . .
H2X3 C2X H2X4 56.3 . .
N1X C2X H2X5 109.5 . .
H2X1 C2X H2X5 56.3 . .
H2X2 C2X H2X5 141.1 . .
H2X3 C2X H2X5 56.3 . .
H2X4 C2X H2X5 109.5 . .
N1X C2X H2X6 109.5 . .
H2X1 C2X H2X6 56.3 . .
H2X2 C2X H2X6 56.3 . .
H2X3 C2X H2X6 141.1 . .
H2X4 C2X H2X6 109.5 . .
H2X5 C2X H2X6 109.5 . .
N1X C3X H3X1 109.5 . .
N1X C3X H3X2 109.5 . .
H3X1 C3X H3X2 109.5 . .
N1X C3X H3X3 109.5 . .
H3X1 C3X H3X3 109.5 . .
H3X2 C3X H3X3 109.5 . .
N1X C3X H3X4 109.5 . .
H3X1 C3X H3X4 141.1 . .
H3X2 C3X H3X4 56.3 . .
H3X3 C3X H3X4 56.3 . .
N1X C3X H3X5 109.5 . .
H3X1 C3X H3X5 56.3 . .
H3X2 C3X H3X5 141.1 . .
H3X3 C3X H3X5 56.3 . .
H3X4 C3X H3X5 109.5 . .
N1X C3X H3X6 109.5 . .
H3X1 C3X H3X6 56.3 . .
H3X2 C3X H3X6 56.3 . .
H3X3 C3X H3X6 141.1 . .
H3X4 C3X H3X6 109.5 . .
H3X5 C3X H3X6 109.5 . .
C1W O1W K1 102.8(2) . 4_454
C1W O1W K2 99.9(2) . .
K1 O1W K2 82.91(8) 4_454 .
C1W N1W C2W 121.8(4) . .
C1W N1W C3W 121.3(4) . .
C2W N1W C3W 116.7(4) . .
O1W C1W N1W 126.1(4) . .
O1W C1W K2 58.5(2) . .
N1W C1W K2 96.5(3) . .
O1W C1W K1 55.8(2) . 4_454
N1W C1W K1 162.3(3) . 4_454
K2 C1W K1 69.12(8) . 4_454
O1W C1W H1W 117.0 . .
N1W C1W H1W 117.0 . .
K2 C1W H1W 116.9 . .
K1 C1W H1W 64.5 4_454 .
N1W C2W H2W1 109.5 . .
N1W C2W H2W2 109.5 . .
H2W1 C2W H2W2 109.5 . .
N1W C2W H2W3 109.5 . .
H2W1 C2W H2W3 109.5 . .
H2W2 C2W H2W3 109.5 . .
N1W C2W H2W4 109.5 . .
H2W1 C2W H2W4 141.1 . .
H2W2 C2W H2W4 56.3 . .
H2W3 C2W H2W4 56.3 . .
N1W C2W H2W5 109.5 . .
H2W1 C2W H2W5 56.3 . .
H2W2 C2W H2W5 141.1 . .
H2W3 C2W H2W5 56.3 . .
H2W4 C2W H2W5 109.5 . .
N1W C2W H2W6 109.5 . .
H2W1 C2W H2W6 56.3 . .
H2W2 C2W H2W6 56.3 . .
H2W3 C2W H2W6 141.1 . .
H2W4 C2W H2W6 109.5 . .
H2W5 C2W H2W6 109.5 . .
N1W C3W H3W1 109.5 . .
N1W C3W H3W2 109.5 . .
H3W1 C3W H3W2 109.5 . .
N1W C3W H3W3 109.5 . .
H3W1 C3W H3W3 109.5 . .
H3W2 C3W H3W3 109.5 . .
N1W C3W H3W4 109.5 . .
H3W1 C3W H3W4 141.1 . .
H3W2 C3W H3W4 56.3 . .
H3W3 C3W H3W4 56.3 . .
N1W C3W H3W5 109.5 . .
H3W1 C3W H3W5 56.3 . .
H3W2 C3W H3W5 141.1 . .
H3W3 C3W H3W5 56.3 . .
H3W4 C3W H3W5 109.5 . .
N1W C3W H3W6 109.5 . .
H3W1 C3W H3W6 56.3 . .
H3W2 C3W H3W6 56.3 . .
H3W3 C3W H3W6 141.1 . .
H3W4 C3W H3W6 109.5 . .
H3W5 C3W H3W6 109.5 . .
C1V O1V K4 164.3(4) . .
C1V O1V K3 90.3(4) . 2_564
K4 O1V K3 77.17(12) . 2_564
C1V N1V C3V 122.9(7) . .
C1V N1V C2V 119.7(7) . .
C3V N1V C2V 117.0(7) . .
O1V C1V N1V 125.5(6) . .
O1V C1V K3 67.0(3) . 2_564
N1V C1V K3 149.6(5) . 2_564
O1V C1V H1V 117.3 . .
N1V C1V H1V 117.3 . .
K3 C1V H1V 59.0 2_564 .
N1V C2V H2V1 109.5 . .
N1V C2V H2V2 109.5 . .
H2V1 C2V H2V2 109.5 . .
N1V C2V H2V3 109.5 . .
H2V1 C2V H2V3 109.5 . .
H2V2 C2V H2V3 109.5 . .
N1V C2V H2V4 109.5 . .
H2V1 C2V H2V4 141.1 . .
H2V2 C2V H2V4 56.3 . .
H2V3 C2V H2V4 56.3 . .
N1V C2V H2V5 109.5 . .
H2V1 C2V H2V5 56.3 . .
H2V2 C2V H2V5 141.1 . .
H2V3 C2V H2V5 56.3 . .
H2V4 C2V H2V5 109.5 . .
N1V C2V H2V6 109.5 . .
H2V1 C2V H2V6 56.3 . .
H2V2 C2V H2V6 56.3 . .
H2V3 C2V H2V6 141.1 . .
H2V4 C2V H2V6 109.5 . .
H2V5 C2V H2V6 109.5 . .
N1V C3V H3V1 109.5 . .
N1V C3V H3V2 109.5 . .
H3V1 C3V H3V2 109.5 . .
N1V C3V H3V3 109.5 . .
H3V1 C3V H3V3 109.5 . .
H3V2 C3V H3V3 109.5 . .
N1V C3V H3V4 109.5 . .
H3V1 C3V H3V4 141.1 . .
H3V2 C3V H3V4 56.3 . .
H3V3 C3V H3V4 56.3 . .
N1V C3V H3V5 109.5 . .
H3V1 C3V H3V5 56.3 . .
H3V2 C3V H3V5 141.1 . .
H3V3 C3V H3V5 56.3 . .
H3V4 C3V H3V5 109.5 . .
N1V C3V H3V6 109.5 . .
H3V1 C3V H3V6 56.3 . .
H3V2 C3V H3V6 56.3 . .
H3V3 C3V H3V6 141.1 . .
H3V4 C3V H3V6 109.5 . .
H3V5 C3V H3V6 109.5 . .
C1O O1O K4 112.2(10) . .
C1O N1O C3O 123.9(14) . .
C1O N1O C2O 120.5(14) . .
C3O N1O C2O 115.4(12) . .
O1O C1O N1O 122.1(15) . .
O1O C1O K4 47.3(8) . .
N1O C1O K4 150.8(11) . .
O1O C1O K3 110.9(10) . 2_564
N1O C1O K3 119.0(10) . 2_564
K4 C1O K3 63.7(3) . 2_564
O1O C1O H1O 118.9 . .
N1O C1O H1O 118.9 . .
K4 C1O H1O 78.4 . .
K3 C1O H1O 29.6 2_564 .
N1O C2O H2O1 109.5 . .
N1O C2O H2O2 109.5 . .
H2O1 C2O H2O2 109.5 . .
N1O C2O H2O3 109.5 . .
H2O1 C2O H2O3 109.5 . .
H2O2 C2O H2O3 109.5 . .
N1O C2O H2O4 109.5 . .
H2O1 C2O H2O4 141.1 . .
H2O2 C2O H2O4 56.3 . .
H2O3 C2O H2O4 56.3 . .
N1O C2O H2O5 109.5 . .
H2O1 C2O H2O5 56.3 . .
H2O2 C2O H2O5 141.1 . .
H2O3 C2O H2O5 56.3 . .
H2O4 C2O H2O5 109.5 . .
N1O C2O H2O6 109.5 . .
H2O1 C2O H2O6 56.3 . .
H2O2 C2O H2O6 56.3 . .
H2O3 C2O H2O6 141.1 . .
H2O4 C2O H2O6 109.5 . .
H2O5 C2O H2O6 109.5 . .
N1O C3O H3O1 109.5 . .
N1O C3O H3O2 109.5 . .
H3O1 C3O H3O2 109.5 . .
N1O C3O H3O3 109.5 . .
H3O1 C3O H3O3 109.5 . .
H3O2 C3O H3O3 109.5 . .
N1O C3O H3O4 109.5 . .
H3O1 C3O H3O4 141.1 . .
H3O2 C3O H3O4 56.3 . .
H3O3 C3O H3O4 56.3 . .
N1O C3O H3O5 109.5 . .
H3O1 C3O H3O5 56.3 . .
H3O2 C3O H3O5 141.1 . .
H3O3 C3O H3O5 56.3 . .
H3O4 C3O H3O5 109.5 . .
N1O C3O H3O6 109.5 . .
H3O1 C3O H3O6 56.3 . .
H3O2 C3O H3O6 56.3 . .
H3O3 C3O H3O6 141.1 . .
H3O4 C3O H3O6 109.5 . .
H3O5 C3O H3O6 109.5 . .
C1U O1U K4 162.2(4) . 2_565
C1U O1U K3 115.1(3) . .
K4 O1U K3 82.55(10) 2_565 .
C1U N1U C2U 123.3(6) . .
C1U N1U C3U 119.4(6) . .
C2U N1U C3U 117.2(6) . .
O1U C1U N1U 123.5(5) . .
O1U C1U K3 46.1(3) . .
N1U C1U K3 167.0(4) . .
O1U C1U H1U 118.3 . .
N1U C1U H1U 118.3 . .
K3 C1U H1U 72.7 . .
N1U C2U H2U1 109.5 . .
N1U C2U H2U2 109.5 . .
H2U1 C2U H2U2 109.5 . .
N1U C2U H2U3 109.5 . .
H2U1 C2U H2U3 109.5 . .
H2U2 C2U H2U3 109.5 . .
N1U C2U H2U4 109.5 . .
H2U1 C2U H2U4 141.1 . .
H2U2 C2U H2U4 56.3 . .
H2U3 C2U H2U4 56.3 . .
N1U C2U H2U5 109.5 . .
H2U1 C2U H2U5 56.3 . .
H2U2 C2U H2U5 141.1 . .
H2U3 C2U H2U5 56.3 . .
H2U4 C2U H2U5 109.5 . .
N1U C2U H2U6 109.5 . .
H2U1 C2U H2U6 56.3 . .
H2U2 C2U H2U6 56.3 . .
H2U3 C2U H2U6 141.1 . .
H2U4 C2U H2U6 109.5 . .
H2U5 C2U H2U6 109.5 . .
N1U C3U H3U1 109.5 . .
N1U C3U H3U2 109.5 . .
H3U1 C3U H3U2 109.5 . .
N1U C3U H3U3 109.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
N1U C3U H3U4 109.5 . .
H3U1 C3U H3U4 141.1 . .
H3U2 C3U H3U4 56.3 . .
H3U3 C3U H3U4 56.3 . .
N1U C3U H3U5 109.5 . .
H3U1 C3U H3U5 56.3 . .
H3U2 C3U H3U5 141.1 . .
H3U3 C3U H3U5 56.3 . .
H3U4 C3U H3U5 109.5 . .
N1U C3U H3U6 109.5 . .
H3U1 C3U H3U6 56.3 . .
H3U2 C3U H3U6 56.3 . .
H3U3 C3U H3U6 141.1 . .
H3U4 C3U H3U6 109.5 . .
H3U5 C3U H3U6 109.5 . .
C1N O1N K3 150.9(13) . .
C1N O1N K4 107.1(11) . 2_565
K3 O1N K4 79.4(4) . 2_565
C1N N1N C3N 122.6(16) . .
C1N N1N C2N 121.5(15) . .
C3N N1N C2N 115.9(13) . .
O1N C1N N1N 124.0(17) . .
O1N C1N K3 19.0(9) . .
N1N C1N K3 109.0(12) . .
O1N C1N H1N 118.0 . .
N1N C1N H1N 118.0 . .
K3 C1N H1N 131.4 . .
N1N C2N H2N1 109.5 . .
N1N C2N H2N2 109.5 . .
H2N1 C2N H2N2 109.5 . .
N1N C2N H2N3 109.5 . .
H2N1 C2N H2N3 109.5 . .
H2N2 C2N H2N3 109.5 . .
N1N C2N H2N4 109.5 . .
H2N1 C2N H2N4 141.1 . .
H2N2 C2N H2N4 56.3 . .
H2N3 C2N H2N4 56.3 . .
N1N C2N H2N5 109.5 . .
H2N1 C2N H2N5 56.3 . .
H2N2 C2N H2N5 141.1 . .
H2N3 C2N H2N5 56.3 . .
H2N4 C2N H2N5 109.5 . .
N1N C2N H2N6 109.5 . .
H2N1 C2N H2N6 56.3 . .
H2N2 C2N H2N6 56.3 . .
H2N3 C2N H2N6 141.1 . .
H2N4 C2N H2N6 109.5 . .
H2N5 C2N H2N6 109.5 . .
N1N C3N H3N1 109.5 . .
N1N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
N1N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
N1N C3N H3N4 109.5 . .
H3N1 C3N H3N4 141.1 . .
H3N2 C3N H3N4 56.3 . .
H3N3 C3N H3N4 56.3 . .
N1N C3N H3N5 109.5 . .
H3N1 C3N H3N5 56.3 . .
H3N2 C3N H3N5 141.1 . .
H3N3 C3N H3N5 56.3 . .
H3N4 C3N H3N5 109.5 . .
N1N C3N H3N6 109.5 . .
H3N1 C3N H3N6 56.3 . .
H3N2 C3N H3N6 56.3 . .
H3N3 C3N H3N6 141.1 . .
H3N4 C3N H3N6 109.5 . .
H3N5 C3N H3N6 109.5 . .
C1T O1T K3 119.0(4) . .
C1T N1T C3T 123.6(6) . .
C1T N1T C2T 119.9(5) . .
C3T N1T C2T 116.0(5) . .
O1T C1T N1T 124.6(5) . .
O1T C1T K3 43.3(3) . .
N1T C1T K3 115.6(3) . .
O1T C1T H1T 117.7 . .
N1T C1T H1T 117.7 . .
K3 C1T H1T 108.6 . .
N1T C2T H2T1 109.5 . .
N1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
N1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
N1T C2T H2T4 109.5 . .
H2T1 C2T H2T4 141.1 . .
H2T2 C2T H2T4 56.3 . .
H2T3 C2T H2T4 56.3 . .
N1T C2T H2T5 109.5 . .
H2T1 C2T H2T5 56.3 . .
H2T2 C2T H2T5 141.1 . .
H2T3 C2T H2T5 56.3 . .
H2T4 C2T H2T5 109.5 . .
N1T C2T H2T6 109.5 . .
H2T1 C2T H2T6 56.3 . .
H2T2 C2T H2T6 56.3 . .
H2T3 C2T H2T6 141.1 . .
H2T4 C2T H2T6 109.5 . .
H2T5 C2T H2T6 109.5 . .
N1T C3T H3T1 109.5 . .
N1T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
N1T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
N1T C3T H3T4 109.5 . .
H3T1 C3T H3T4 141.1 . .
H3T2 C3T H3T4 56.3 . .
H3T3 C3T H3T4 56.3 . .
N1T C3T H3T5 109.5 . .
H3T1 C3T H3T5 56.3 . .
H3T2 C3T H3T5 141.1 . .
H3T3 C3T H3T5 56.3 . .
H3T4 C3T H3T5 109.5 . .
N1T C3T H3T6 109.5 . .
H3T1 C3T H3T6 56.3 . .
H3T2 C3T H3T6 56.3 . .
H3T3 C3T H3T6 141.1 . .
H3T4 C3T H3T6 109.5 . .
H3T5 C3T H3T6 109.5 . .
C1M O1M K4 144.5(14) . 2_565
C1M O1M K3 109.5(13) . .
K4 O1M K3 73.9(4) 2_565 .
C1M N1M C2M 121.3(16) . .
C1M N1M C3M 122.2(16) . .
C2M N1M C3M 116.5(13) . .
O1M C1M N1M 123.1(18) . .
O1M C1M H1M 118.4 . .
N1M C1M H1M 118.4 . .
N1M C2M H2M1 109.5 . .
N1M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
N1M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
N1M C2M H2M4 109.5 . .
H2M1 C2M H2M4 141.1 . .
H2M2 C2M H2M4 56.3 . .
H2M3 C2M H2M4 56.3 . .
N1M C2M H2M5 109.5 . .
H2M1 C2M H2M5 56.3 . .
H2M2 C2M H2M5 141.1 . .
H2M3 C2M H2M5 56.3 . .
H2M4 C2M H2M5 109.5 . .
N1M C2M H2M6 109.5 . .
H2M1 C2M H2M6 56.3 . .
H2M2 C2M H2M6 56.3 . .
H2M3 C2M H2M6 141.1 . .
H2M4 C2M H2M6 109.5 . .
H2M5 C2M H2M6 109.5 . .
N1M C3M H3M1 109.5 . .
N1M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
N1M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
N1M C3M H3M4 109.5 . .
H3M1 C3M H3M4 141.1 . .
H3M2 C3M H3M4 56.3 . .
H3M3 C3M H3M4 56.3 . .
N1M C3M H3M5 109.5 . .
H3M1 C3M H3M5 56.3 . .
H3M2 C3M H3M5 141.1 . .
H3M3 C3M H3M5 56.3 . .
H3M4 C3M H3M5 109.5 . .
N1M C3M H3M6 109.5 . .
H3M1 C3M H3M6 56.3 . .
H3M2 C3M H3M6 56.3 . .
H3M3 C3M H3M6 141.1 . .
H3M4 C3M H3M6 109.5 . .
H3M5 C3M H3M6 109.5 . .
C1S O1S K1 122.8(3) . .
C1S N1S C3S 123.3(4) . .
C1S N1S C2S 119.3(4) . .
C3S N1S C2S 117.4(4) . .
O1S C1S N1S 125.1(5) . .
O1S C1S H1S 117.4 . .
N1S C1S H1S 117.4 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C2S H2S4 109.5 . .
H2S1 C2S H2S4 141.1 . .
H2S2 C2S H2S4 56.3 . .
H2S3 C2S H2S4 56.3 . .
N1S C2S H2S5 109.5 . .
H2S1 C2S H2S5 56.3 . .
H2S2 C2S H2S5 141.1 . .
H2S3 C2S H2S5 56.3 . .
H2S4 C2S H2S5 109.5 . .
N1S C2S H2S6 109.5 . .
H2S1 C2S H2S6 56.3 . .
H2S2 C2S H2S6 56.3 . .
H2S3 C2S H2S6 141.1 . .
H2S4 C2S H2S6 109.5 . .
H2S5 C2S H2S6 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C3S H3S4 109.5 . .
H3S1 C3S H3S4 141.1 . .
H3S2 C3S H3S4 56.3 . .
H3S3 C3S H3S4 56.3 . .
N1S C3S H3S5 109.5 . .
H3S1 C3S H3S5 56.3 . .
H3S2 C3S H3S5 141.1 . .
H3S3 C3S H3S5 56.3 . .
H3S4 C3S H3S5 109.5 . .
N1S C3S H3S6 109.5 . .
H3S1 C3S H3S6 56.3 . .
H3S2 C3S H3S6 56.3 . .
H3S3 C3S H3S6 141.1 . .
H3S4 C3S H3S6 109.5 . .
H3S5 C3S H3S6 109.5 . .
C1Q O1Q K3 108.3(5) . .
C1Q O1Q K4 129.5(4) . 2_565
K3 O1Q K4 79.76(17) . 2_565
C1Q N1Q C2Q 122.3(6) . .
C1Q N1Q C3Q 121.2(6) . .
C2Q N1Q C3Q 116.3(5) . .
O1Q C1Q N1Q 125.8(6) . .
O1Q C1Q K3 51.0(4) . .
N1Q C1Q K3 174.9(5) . .
O1Q C1Q H1Q 117.1 . .
N1Q C1Q H1Q 117.1 . .
K3 C1Q H1Q 66.2 . .
N1Q C2Q H2Q1 109.5 . .
N1Q C2Q H2Q2 109.5 . .
H2Q1 C2Q H2Q2 109.5 . .
N1Q C2Q H2Q3 109.5 . .
H2Q1 C2Q H2Q3 109.5 . .
H2Q2 C2Q H2Q3 109.5 . .
N1Q C2Q H2Q4 109.5 . .
H2Q1 C2Q H2Q4 141.1 . .
H2Q2 C2Q H2Q4 56.3 . .
H2Q3 C2Q H2Q4 56.3 . .
N1Q C2Q H2Q5 109.5 . .
H2Q1 C2Q H2Q5 56.3 . .
H2Q2 C2Q H2Q5 141.1 . .
H2Q3 C2Q H2Q5 56.3 . .
H2Q4 C2Q H2Q5 109.5 . .
N1Q C2Q H2Q6 109.5 . .
H2Q1 C2Q H2Q6 56.3 . .
H2Q2 C2Q H2Q6 56.3 . .
H2Q3 C2Q H2Q6 141.1 . .
H2Q4 C2Q H2Q6 109.5 . .
H2Q5 C2Q H2Q6 109.5 . .
N1Q C3Q H3Q1 109.5 . .
N1Q C3Q H3Q2 109.5 . .
H3Q1 C3Q H3Q2 109.5 . .
N1Q C3Q H3Q3 109.5 . .
H3Q1 C3Q H3Q3 109.5 . .
H3Q2 C3Q H3Q3 109.5 . .
N1Q C3Q H3Q4 109.5 . .
H3Q1 C3Q H3Q4 141.1 . .
H3Q2 C3Q H3Q4 56.3 . .
H3Q3 C3Q H3Q4 56.3 . .
N1Q C3Q H3Q5 109.5 . .
H3Q1 C3Q H3Q5 56.3 . .
H3Q2 C3Q H3Q5 141.1 . .
H3Q3 C3Q H3Q5 56.3 . .
H3Q4 C3Q H3Q5 109.5 . .
N1Q C3Q H3Q6 109.5 . .
H3Q1 C3Q H3Q6 56.3 . .
H3Q2 C3Q H3Q6 56.3 . .
H3Q3 C3Q H3Q6 141.1 . .
H3Q4 C3Q H3Q6 109.5 . .
H3Q5 C3Q H3Q6 109.5 . .
C1P O1P K4 108.5(13) . 2_565
C1P O1P K3 165.4(16) . .
K4 O1P K3 83.1(4) 2_565 .
C1P N1P C2P 121.9(11) . .
C1P N1P C3P 122.8(12) . .
C2P N1P C3P 115.0(10) . .
O1P C1P N1P 128.2(15) . .
O1P C1P K4 50.0(10) . 2_565
N1P C1P K4 161.4(9) . 2_565
O1P C1P H1P 115.9 . .
N1P C1P H1P 115.9 . .
K4 C1P H1P 69.5 2_565 .
N1P C2P H2P1 109.5 . .
N1P C2P H2P2 109.5 . .
H2P1 C2P H2P2 109.5 . .
N1P C2P H2P3 109.5 . .
H2P1 C2P H2P3 109.5 . .
H2P2 C2P H2P3 109.5 . .
N1P C2P H2P4 109.5 . .
H2P1 C2P H2P4 141.1 . .
H2P2 C2P H2P4 56.3 . .
H2P3 C2P H2P4 56.3 . .
N1P C2P H2P5 109.5 . .
H2P1 C2P H2P5 56.3 . .
H2P2 C2P H2P5 141.1 . .
H2P3 C2P H2P5 56.3 . .
H2P4 C2P H2P5 109.5 . .
N1P C2P H2P6 109.5 . .
H2P1 C2P H2P6 56.3 . .
H2P2 C2P H2P6 56.3 . .
H2P3 C2P H2P6 141.1 . .
H2P4 C2P H2P6 109.5 . .
H2P5 C2P H2P6 109.5 . .
N1P C3P H3P1 109.5 . .
N1P C3P H3P2 109.5 . .
H3P1 C3P H3P2 109.5 . .
N1P C3P H3P3 109.5 . .
H3P1 C3P H3P3 109.5 . .
H3P2 C3P H3P3 109.5 . .
N1P C3P H3P4 109.5 . .
H3P1 C3P H3P4 141.1 . .
H3P2 C3P H3P4 56.3 . .
H3P3 C3P H3P4 56.3 . .
N1P C3P H3P5 109.5 . .
H3P1 C3P H3P5 56.3 . .
H3P2 C3P H3P5 141.1 . .
H3P3 C3P H3P5 56.3 . .
H3P4 C3P H3P5 109.5 . .
N1P C3P H3P6 109.5 . .
H3P1 C3P H3P6 56.3 . .
H3P2 C3P H3P6 56.3 . .
H3P3 C3P H3P6 141.1 . .
H3P4 C3P H3P6 109.5 . .
H3P5 C3P H3P6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N301 1.963(3) .
Zn1 N201 1.972(3) .
Zn1 N101 1.974(3) .
Zn1 N1 2.155(3) .
N1 C301 1.474(5) .
N1 C101 1.484(5) .
N1 C201 1.497(4) .
C101 C102 1.545(5) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 N101 1.469(4) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
N101 C103 1.299(5) .
O101 C103 1.275(4) .
O101 K1 2.687(3) .
C103 C104 1.520(5) .
C201 C202 1.509(5) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 N201 1.483(4) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
N201 C203 1.323(4) .
O201 C203 1.236(4) .
O201 K2 2.591(3) .
C203 C204 1.505(5) .
C301 C302 1.524(6) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C302 N301 1.476(5) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
N301 C303 1.321(5) .
O301 C303 1.248(5) .
C303 C304 1.500(6) .
Zn2 N202 1.970(3) .
Zn2 N102 1.974(3) .
Zn2 N302 1.977(3) .
Zn2 N2 2.171(3) .
N2 C311 1.473(5) .
N2 C211 1.479(5) .
N2 C111 1.484(5) .
C111 C112 1.523(6) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 N102 1.469(5) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
N102 C110 1.331(5) .
O102 C110 1.240(4) .
C110 C106 1.511(5) .
C211 C212 1.524(6) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 N202 1.469(5) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
N202 C210 1.330(5) .
O202 C210 1.263(4) .
O202 K4 2.609(3) .
C210 C206 1.505(5) .
C311 C312 1.501(6) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 N302 1.468(5) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
N302 C310 1.333(5) .
O302 C310 1.259(5) .
O302 K3 2.543(3) .
C310 C306 1.510(5) .
C104 C109 1.388(5) .
C104 C105 1.401(5) .
C105 C106 1.408(5) .
C105 H105 0.9500 .
C106 C107 1.386(5) .
C107 C108 1.384(5) .
C107 H107 0.9500 .
C109 C108 1.388(5) .
C109 H109 0.9500 .
C108 O103 1.378(4) .
O103 C113 1.395(4) .
C113 C114 1.384(5) .
C113 C18A 1.386(9) .
C113 C14A 1.392(9) .
C113 C118 1.402(5) .
C114 C115 1.345(6) .
C114 H114 0.9500 .
C115 O104 1.369(5) .
C115 C116 1.382(6) .
O104 C119 1.416(7) .
C119 C120 1.512(8) .
C119 H11A 0.9900 .
C119 H11B 0.9900 .
C120 C121 1.609(11) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C116 C117 1.393(6) .
C116 H116 0.9500 .
C118 C117 1.391(6) .
C118 H118 0.9500 .
C117 O105 1.367(5) .
O105 C122 1.437(5) .
C122 C123 1.505(6) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 C124 1.538(8) .
C123 H12H 0.9900 .
C123 H12I 0.9900 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C14A C15A 1.352(10) .
C14A H14A 0.9500 .
C15A O04A 1.366(10) .
C15A C16A 1.385(10) .
O04A C19A 1.412(12) .
C19A C20A 1.508(13) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.610(15) .
C20A H20E 0.9900 .
C20A H20F 0.9900 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C21A H21G 0.9800 .
C16A C17A 1.388(10) .
C16A H16A 0.9500 .
C18A C17A 1.389(10) .
C18A H18A 0.9500 .
C17A O05A 1.366(9) .
O05A C22A 1.441(10) .
C22A C23A 1.517(11) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C24A 1.545(13) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C204 C209 1.397(5) .
C204 C205 1.403(5) .
C205 C206 1.407(5) .
C205 H205 0.9500 .
C206 C207 1.376(5) .
C207 C208 1.376(5) .
C207 H207 0.9500 .
C209 C208 1.401(5) .
C209 H209 0.9500 .
C208 O203 1.391(4) .
O203 C213 1.390(8) .
O203 C13B 1.423(11) .
C213 C214 1.377(9) .
C213 C218 1.400(8) .
C214 C215 1.396(8) .
C214 H214 0.9500 .
C215 O204 1.349(7) .
C215 C216 1.362(8) .
O204 C219 1.433(8) .
C219 C220 1.521(11) .
C219 H21H 0.9900 .
C219 H21I 0.9900 .
C220 C221 1.585(11) .
C220 H22C 0.9900 .
C220 H22D 0.9900 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C221 H22G 0.9800 .
C216 C217 1.372(9) .
C216 H216 0.9500 .
C218 C217 1.380(9) .
C218 H218 0.9500 .
C217 O205 1.380(8) .
O205 C222 1.425(9) .
C222 C223 1.534(9) .
C222 H22H 0.9900 .
C222 H22I 0.9900 .
C223 C224 1.559(11) .
C223 H22J 0.9900 .
C223 H22K 0.9900 .
C224 H22L 0.9800 .
C224 H22M 0.9800 .
C224 H22N 0.9800 .
C13B C14B 1.380(12) .
C13B C18B 1.401(12) .
C14B C15B 1.414(12) .
C14B H14B 0.9500 .
C15B O04B 1.383(11) .
C15B C16B 1.386(12) .
O04B C19B 1.453(12) .
C19B C20B 1.550(14) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.651(14) .
C20B H20G 0.9900 .
C20B H20H 0.9900 .
C21B H21J 0.9800 .
C21B H21K 0.9800 .
C21B H21L 0.9800 .
C16B C17B 1.380(12) .
C16B H16B 0.9500 .
C18B C17B 1.389(12) .
C18B H18B 0.9500 .
C17B O05B 1.386(12) .
O05B C22B 1.430(13) .
C22B C23B 1.534(13) .
C22B H22O 0.9900 .
C22B H22P 0.9900 .
C23B C24B 1.570(14) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C304 C305 1.394(5) .
C304 C309 1.409(6) .
C305 C306 1.376(5) .
C305 H305 0.9500 .
C306 C307 1.394(5) .
C307 C308 1.407(5) .
C307 H307 0.9500 .
C309 C308 1.369(6) .
C309 H309 0.9500 .
C308 O303 1.401(5) .
O303 C13C 1.388(10) .
O303 C313 1.426(8) .
C313 C314 1.383(9) .
C313 C318 1.387(10) .
C314 C315 1.408(9) .
C314 H314 0.9500 .
C315 O304 1.358(9) .
C315 C316 1.392(10) .
O304 C319 1.459(10) .
C319 C320 1.473(11) .
C319 H31A 0.9900 .
C319 H31B 0.9900 .
C320 C321 1.541(11) .
C320 H32A 0.9900 .
C320 H32B 0.9900 .
C321 H32C 0.9800 .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C316 C317 1.376(9) .
C316 H316 0.9500 .
C318 C317 1.407(9) .
C318 H318 0.9500 .
C317 O305 1.372(8) .
O305 C322 1.421(9) .
C322 C323 1.523(10) .
C322 H32F 0.9900 .
C322 H32G 0.9900 .
C323 C324 1.497(11) .
C323 H32H 0.9900 .
C323 H32I 0.9900 .
C324 H32J 0.9800 .
C324 H32K 0.9800 .
C324 H32L 0.9800 .
C13C C14C 1.377(11) .
C13C C18C 1.393(11) .
C14C C15C 1.405(11) .
C14C H14C 0.9500 .
C15C O04C 1.350(11) .
C15C C16C 1.366(11) .
O04C C19C 1.461(12) .
C19C C20C 1.497(13) .
C19C H19E 0.9900 .
C19C H19F 0.9900 .
C20C C21C 1.587(13) .
C20C H20I 0.9900 .
C20C H20J 0.9900 .
C21C H21M 0.9800 .
C21C H21N 0.9800 .
C21C H21O 0.9800 .
C16C C17C 1.381(11) .
C16C H16C 0.9500 .
C18C C17C 1.400(11) .
C18C H18C 0.9500 .
C17C O05C 1.347(11) .
O05C C22C 1.414(12) .
C22C C23C 1.539(13) .
C22C H22Q 0.9900 .
C22C H22R 0.9900 .
C23C C24C 1.650(14) .
C23C H23E 0.9900 .
C23C H23F 0.9900 .
C24C H24G 0.9800 .
C24C H24H 0.9800 .
C24C H24I 0.9800 .
Zn3 N401 1.970(3) .
Zn3 N501 1.974(3) .
Zn3 N601 1.974(3) .
Zn3 N3 2.159(3) .
N3 C401 1.471(5) .
N3 C601 1.472(5) .
N3 C501 1.474(5) .
C401 C402 1.524(5) .
C401 H40C 0.9900 .
C401 H40D 0.9900 .
C402 N401 1.479(4) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
N401 C403 1.328(4) .
O401 C403 1.249(4) .
O401 K1 2.645(3) 3_455
C403 C404 1.522(5) .
C501 C502 1.547(6) .
C501 H50C 0.9900 .
C501 H50D 0.9900 .
C502 N501 1.465(5) .
C502 H50A 0.9900 .
C502 H50B 0.9900 .
N501 C503 1.325(5) .
O501 C503 1.267(5) .
C503 C504 1.501(6) .
C601 C602 1.539(5) .
C601 H60C 0.9900 .
C601 H60D 0.9900 .
C602 N601 1.468(5) .
C602 H60A 0.9900 .
C602 H60B 0.9900 .
N601 C603 1.336(5) .
O601 C603 1.252(4) .
O601 K2 2.658(3) 3_455
C603 C604 1.505(5) .
Zn4 N402 1.970(3) .
Zn4 N602 1.976(3) .
Zn4 N502 1.982(4) .
Zn4 N4 2.163(3) .
N4 C411 1.480(5) .
N4 C511 1.482(6) .
N4 C611 1.485(6) .
C412 N402 1.480(5) .
C412 C411 1.506(5) .
C412 H41C 0.9900 .
C412 H41D 0.9900 .
C411 H41E 0.9900 .
C411 H41F 0.9900 .
N402 C410 1.343(4) .
O402 C410 1.244(4) .
O402 K3 2.600(3) .
C410 C406 1.513(5) .
C511 C512 1.529(7) .
C511 H51A 0.9900 .
C511 H51B 0.9900 .
C512 N502 1.472(5) .
C512 H51C 0.9900 .
C512 H51D 0.9900 .
N502 C510 1.310(6) .
O502 C510 1.246(5) .
O502 K4 2.658(3) .
C510 C506 1.532(5) .
C611 C612 1.543(6) .
C611 H61A 0.9900 .
C611 H61B 0.9900 .
C612 N602 1.477(5) .
C612 H61C 0.9900 .
C612 H61D 0.9900 .
N602 C610 1.344(5) .
O602 C610 1.256(5) .
C610 C606 1.506(5) .
C404 C409 1.392(5) .
C404 C405 1.393(5) .
C405 C406 1.389(5) .
C405 H405 0.9500 .
C406 C407 1.397(5) .
C407 C408 1.395(5) .
C407 H407 0.9500 .
C409 C408 1.375(5) .
C409 H409 0.9500 .
C408 O403 1.410(4) .
O403 C413 1.378(4) .
C413 C414 1.393(5) .
C413 C418 1.400(5) .
C414 C415 1.392(5) .
C414 H414 0.9500 .
C415 O404 1.357(4) .
C415 C416 1.386(5) .
O404 C419 1.435(5) .
C419 C420 1.510(6) .
C419 H41A 0.9900 .
C419 H41B 0.9900 .
C420 C421 1.533(7) .
C420 H42A 0.9900 .
C420 H42B 0.9900 .
C421 H42C 0.9800 .
C421 H42D 0.9800 .
C421 H42E 0.9800 .
C416 C417 1.389(5) .
C416 H416 0.9500 .
C418 C417 1.407(5) .
C418 H418 0.9500 .
C417 O405 1.361(5) .
O405 C22D 1.402(11) .
O405 C422 1.426(8) .
C422 C423 1.527(10) .
C422 H42F 0.9900 .
C422 H42G 0.9900 .
C423 C424 1.575(10) .
C423 H42H 0.9900 .
C423 H42I 0.9900 .
C424 H42J 0.9800 .
C424 H42K 0.9800 .
C424 H42L 0.9800 .
C22D C23D 1.517(13) .
C22D H22S 0.9900 .
C22D H22T 0.9900 .
C23D C24D 1.571(11) .
C23D H23G 0.9900 .
C23D H23H 0.9900 .
C24D H24J 0.9800 .
C24D H24K 0.9800 .
C24D H24L 0.9800 .
C504 C509 1.373(6) .
C504 C505 1.416(5) .
C505 C506 1.395(6) .
C505 H505 0.9500 .
C506 C507 1.387(6) .
C507 C508 1.377(5) .
C507 H507 0.9500 .
C509 C508 1.397(6) .
C509 H509 0.9500 .
C508 O503 1.386(5) .
O503 C513 1.406(7) .
O503 C13E 1.406(10) .
C513 C514 1.363(9) .
C513 C518 1.397(9) .
C514 C515 1.399(8) .
C514 H514 0.9500 .
C515 O504 1.346(7) .
C515 C516 1.381(9) .
O504 C519 1.430(9) .
C519 C520 1.523(9) .
C519 H51E 0.9900 .
C519 H51F 0.9900 .
C520 C521 1.520(11) .
C520 H52A 0.9900 .
C520 H52B 0.9900 .
C521 H52C 0.9800 .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C516 C517 1.383(8) .
C516 H516 0.9500 .
C518 C517 1.397(8) .
C518 H518 0.9500 .
C517 O505 1.371(8) .
O505 C522 1.401(9) .
C522 C523 1.516(10) .
C522 H52F 0.9900 .
C522 H52G 0.9900 .
C523 C524 1.586(10) .
C523 H52H 0.9900 .
C523 H52I 0.9900 .
C524 H52J 0.9800 .
C524 H52K 0.9800 .
C524 H52L 0.9800 .
C13E C14E 1.358(12) .
C13E C18E 1.384(12) .
C14E C15E 1.397(12) .
C14E H14E 0.9500 .
C15E O04E 1.362(11) .
C15E C16E 1.382(12) .
O04E C19E 1.416(12) .
C19E C20E 1.522(13) .
C19E H19G 0.9900 .
C19E H19H 0.9900 .
C20E C21E 1.622(14) .
C20E H20K 0.9900 .
C20E H20L 0.9900 .
C21E H21P 0.9800 .
C21E H21Q 0.9800 .
C21E H21R 0.9800 .
C16E C17E 1.385(12) .
C16E H16E 0.9500 .
C18E C17E 1.398(12) .
C18E H18E 0.9500 .
C17E O05E 1.362(12) .
O05E C22E 1.415(12) .
C22E C23E 1.521(13) .
C22E H22U 0.9900 .
C22E H22V 0.9900 .
C23E C24E 1.603(14) .
C23E H23I 0.9900 .
C23E H23J 0.9900 .
C24E H24M 0.9800 .
C24E H24N 0.9800 .
C24E H24O 0.9800 .
C604 C609 1.385(5) .
C604 C605 1.406(5) .
C605 C606 1.395(5) .
C605 H605 0.9500 .
C606 C607 1.399(5) .
C607 C608 1.387(5) .
C607 H607 0.9500 .
C609 C608 1.398(5) .
C609 H609 0.9500 .
C608 O603 1.396(4) .
O603 C613 1.364(4) .
C613 C614 1.383(5) .
C613 C618 1.407(5) .
C614 C615 1.412(5) .
C614 H614 0.9500 .
C615 O604 1.367(5) .
C615 C616 1.389(6) .
O604 C619 1.447(7) .
O604 C19F 1.451(14) .
C619 C620 1.508(7) .
C619 H19I 0.9900 .
C619 H19J 0.9900 .
C620 C621 1.549(9) .
C620 H20M 0.9900 .
C620 H20N 0.9900 .
C621 H21S 0.9800 .
C621 H21T 0.9800 .
C621 H21U 0.9800 .
C19F C20F 1.519(14) .
C19F H61E 0.9900 .
C19F H61F 0.9900 .
C20F C21F 1.575(15) .
C20F H62A 0.9900 .
C20F H62B 0.9900 .
C21F H62C 0.9800 .
C21F H62D 0.9800 .
C21F H62E 0.9800 .
C616 C617 1.396(5) .
C616 H616 0.9500 .
C618 C617 1.384(5) .
C618 H618 0.9500 .
C617 O605 1.356(4) .
O605 C22F 1.431(9) .
O605 C622 1.464(11) .
C622 C623 1.538(12) .
C622 H22W 0.9900 .
C622 H22$ 0.9900 .
C623 C624 1.565(12) .
C623 H23K 0.9900 .
C623 H23L 0.9900 .
C624 H24P 0.9800 .
C624 H24Q 0.9800 .
C624 H24R 0.9800 .
C22F C23F 1.532(10) .
C22F H62F 0.9900 .
C22F H62G 0.9900 .
C23F C24F 1.573(13) .
C23F H62H 0.9900 .
C23F H62I 0.9900 .
C24F H62J 0.9800 .
C24F H62K 0.9800 .
C24F H62L 0.9800 .
K1 O401 2.645(3) 3_545
K1 O1Z 2.719(3) 4
K1 O1S 2.748(3) .
K1 O1Y 2.761(3) 4
K1 O1W 2.813(3) 4
K1 C1W 3.317(4) 4
K1 C1Y 3.462(4) 4
K1 K2 3.7625(10) 4
K2 O1Z 2.655(3) .
K2 O601 2.658(3) 3_545
K2 O1Y 2.760(3) .
K2 O1X 2.798(3) .
K2 O1W 2.870(3) .
K2 C1W 3.316(4) .
K2 C1Y 3.401(4) .
K2 C1X 3.453(4) .
K2 K1 3.7625(9) 4_454
K3 O1N 2.290(15) .
K3 O1Q 2.696(7) .
K3 O1T 2.762(4) .
K3 O1U 2.769(4) .
K3 O1P 2.774(15) .
K3 O1V 2.976(5) 2_565
K3 O1M 3.050(18) .
K3 C1V 3.234(6) 2_565
K3 C1Q 3.293(5) .
K3 C1N 3.420(17) .
K4 O1P 2.543(19) 2_564
K4 O1O 2.580(11) .
K4 O1U 2.582(4) 2_564
K4 O1V 2.675(5) .
K4 O1Q 2.812(7) 2_564
K4 O1M 2.819(18) 2_564
K4 O1N 3.142(17) 2_564
K4 C1P 3.147(10) 2_564
K4 C1O 3.251(14) .
K4 K3 3.5323(12) 2_564
O1Z C1Z 1.210(4) .
O1Z K1 2.719(3) 4_454
N1Z C1Z 1.318(5) .
N1Z C2Z 1.439(5) .
N1Z C3Z 1.454(6) .
C1Z H1Z 0.9500 .
C2Z H2Z1 0.9800 .
C2Z H2Z2 0.9800 .
C2Z H2Z3 0.9800 .
C2Z H2Z4 0.9800 .
C2Z H2Z5 0.9800 .
C2Z H2Z6 0.9800 .
C3Z H3Z1 0.9800 .
C3Z H3Z2 0.9800 .
C3Z H3Z3 0.9800 .
C3Z H3Z4 0.9800 .
C3Z H3Z5 0.9800 .
C3Z H3Z6 0.9800 .
O1Y C1Y 1.216(5) .
O1Y K1 2.761(3) 4_454
N1Y C1Y 1.335(5) .
N1Y C3Y 1.447(6) .
N1Y C2Y 1.466(6) .
C1Y K1 3.461(4) 4_454
C1Y H1Y 0.9500 .
C2Y H2Y1 0.9800 .
C2Y H2Y2 0.9800 .
C2Y H2Y3 0.9800 .
C2Y H2Y4 0.9800 .
C2Y H2Y5 0.9800 .
C2Y H2Y6 0.9800 .
C3Y H3Y1 0.9800 .
C3Y H3Y2 0.9800 .
C3Y H3Y3 0.9800 .
C3Y H3Y4 0.9800 .
C3Y H3Y5 0.9800 .
C3Y H3Y6 0.9800 .
O1X C1X 1.241(5) .
N1X C1X 1.332(5) .
N1X C2X 1.428(6) .
N1X C3X 1.449(6) .
C1X H1X 0.9500 .
C2X H2X1 0.9800 .
C2X H2X2 0.9800 .
C2X H2X3 0.9800 .
C2X H2X4 0.9800 .
C2X H2X5 0.9800 .
C2X H2X6 0.9800 .
C3X H3X1 0.9800 .
C3X H3X2 0.9800 .
C3X H3X3 0.9800 .
C3X H3X4 0.9800 .
C3X H3X5 0.9800 .
C3X H3X6 0.9800 .
O1W C1W 1.242(5) .
O1W K1 2.813(3) 4_454
N1W C1W 1.320(5) .
N1W C2W 1.446(6) .
N1W C3W 1.456(6) .
C1W K1 3.317(4) 4_454
C1W H1W 0.9500 .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
C2W H2W4 0.9800 .
C2W H2W5 0.9800 .
C2W H2W6 0.9800 .
C3W H3W1 0.9800 .
C3W H3W2 0.9800 .
C3W H3W3 0.9800 .
C3W H3W4 0.9800 .
C3W H3W5 0.9800 .
C3W H3W6 0.9800 .
O1V C1V 1.247(7) .
O1V K3 2.976(5) 2_564
N1V C1V 1.319(8) .
N1V C3V 1.443(7) .
N1V C2V 1.451(9) .
C1V K3 3.234(5) 2_564
C1V H1V 0.9500 .
C2V H2V1 0.9800 .
C2V H2V2 0.9800 .
C2V H2V3 0.9800 .
C2V H2V4 0.9800 .
C2V H2V5 0.9800 .
C2V H2V6 0.9800 .
C3V H3V1 0.9800 .
C3V H3V2 0.9800 .
C3V H3V3 0.9800 .
C3V H3V4 0.9800 .
C3V H3V5 0.9800 .
C3V H3V6 0.9800 .
O1O C1O 1.229(13) .
N1O C1O 1.348(12) .
N1O C3O 1.449(12) .
N1O C2O 1.457(13) .
C1O K3 3.436(17) 2_564
C1O H1O 0.9500 .
C2O H2O1 0.9800 .
C2O H2O2 0.9800 .
C2O H2O3 0.9800 .
C2O H2O4 0.9800 .
C2O H2O5 0.9800 .
C2O H2O6 0.9800 .
C3O H3O1 0.9800 .
C3O H3O2 0.9800 .
C3O H3O3 0.9800 .
C3O H3O4 0.9800 .
C3O H3O5 0.9800 .
C3O H3O6 0.9800 .
O1U C1U 1.239(6) .
O1U K4 2.582(4) 2_565
N1U C1U 1.338(7) .
N1U C2U 1.445(7) .
N1U C3U 1.463(7) .
C1U H1U 0.9500 .
C2U H2U1 0.9800 .
C2U H2U2 0.9800 .
C2U H2U3 0.9800 .
C2U H2U4 0.9800 .
C2U H2U5 0.9800 .
C2U H2U6 0.9800 .
C3U H3U1 0.9800 .
C3U H3U2 0.9800 .
C3U H3U3 0.9800 .
C3U H3U4 0.9800 .
C3U H3U5 0.9800 .
C3U H3U6 0.9800 .
O1N C1N 1.232(13) .
O1N K4 3.142(17) 2_565
N1N C1N 1.339(13) .
N1N C3N 1.449(13) .
N1N C2N 1.457(13) .
C1N H1N 0.9500 .
C2N H2N1 0.9800 .
C2N H2N2 0.9800 .
C2N H2N3 0.9800 .
C2N H2N4 0.9800 .
C2N H2N5 0.9800 .
C2N H2N6 0.9800 .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C3N H3N4 0.9800 .
C3N H3N5 0.9800 .
C3N H3N6 0.9800 .
O1T C1T 1.226(6) .
N1T C1T 1.343(7) .
N1T C3T 1.447(7) .
N1T C2T 1.452(7) .
C1T H1T 0.9500 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C2T H2T4 0.9800 .
C2T H2T5 0.9800 .
C2T H2T6 0.9800 .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C3T H3T4 0.9800 .
C3T H3T5 0.9800 .
C3T H3T6 0.9800 .
O1M C1M 1.254(14) .
O1M K4 2.819(18) 2_565
N1M C1M 1.328(13) .
N1M C2M 1.452(13) .
N1M C3M 1.457(13) .
C1M H1M 0.9500 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C2M H2M4 0.9800 .
C2M H2M5 0.9800 .
C2M H2M6 0.9800 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
C3M H3M4 0.9800 .
C3M H3M5 0.9800 .
C3M H3M6 0.9800 .
O1S C1S 1.226(5) .
N1S C1S 1.332(5) .
N1S C3S 1.446(6) .
N1S C2S 1.459(6) .
C1S H1S 0.9500 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C2S H2S4 0.9800 .
C2S H2S5 0.9800 .
C2S H2S6 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C3S H3S4 0.9800 .
C3S H3S5 0.9800 .
C3S H3S6 0.9800 .
O1Q C1Q 1.226(8) .
O1Q K4 2.812(7) 2_565
N1Q C1Q 1.325(8) .
N1Q C2Q 1.461(8) .
N1Q C3Q 1.464(8) .
C1Q H1Q 0.9500 .
C2Q H2Q1 0.9800 .
C2Q H2Q2 0.9800 .
C2Q H2Q3 0.9800 .
C2Q H2Q4 0.9800 .
C2Q H2Q5 0.9800 .
C2Q H2Q6 0.9800 .
C3Q H3Q1 0.9800 .
C3Q H3Q2 0.9800 .
C3Q H3Q3 0.9800 .
C3Q H3Q4 0.9800 .
C3Q H3Q5 0.9800 .
C3Q H3Q6 0.9800 .
O1P C1P 1.215(12) .
O1P K4 2.543(19) 2_565
N1P C1P 1.326(11) .
N1P C2P 1.455(12) .
N1P C3P 1.455(12) .
C1P K4 3.147(10) 2_565
C1P H1P 0.9500 .
C2P H2P1 0.9800 .
C2P H2P2 0.9800 .
C2P H2P3 0.9800 .
C2P H2P4 0.9800 .
C2P H2P5 0.9800 .
C2P H2P6 0.9800 .
C3P H3P1 0.9800 .
C3P H3P2 0.9800 .
C3P H3P3 0.9800 .
C3P H3P4 0.9800 .
C3P H3P5 0.9800 .
C3P H3P6 0.9800 .
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 0.373 0.228 0.033 281 84 ' '
2 0.873 0.728 0.033 281 84 ' '
3 0.437 -0.008 0.195 112 32 ' '
4 0.937 0.492 0.195 112 32 ' '
5 0.873 0.272 0.533 281 84 ' '
6 0.373 0.772 0.533 281 84 ' '
7 0.937 0.508 0.695 112 32 ' '
8 0.437 1.008 0.695 112 32 ' '
