#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324991.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_4324991
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 Fe2 K2 N12.5 O19.5'
_chemical_formula_weight         1820.30
_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                 113.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.457(3)
_cell_length_b                   35.297(4)
_cell_length_c                   27.478(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.27
_cell_volume                     20015(4)
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            129043
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             7696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2914
_refine_ls_number_reflns         35478
_refine_ls_number_restraints     7931
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0678
_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)+(0.1080P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                25369
_reflns_number_total             35478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200143b_si_001.cif
_cod_data_source_block           08277_sq
_cod_original_formula_sum        'C85.50 H115.50 Fe2 K2 N12.50 O19.50'
_cod_database_code               4324991
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
Fe1 Fe 0.50588(2) 0.710709(13) 0.246151(17) 0.03503(12) Uani 1 1 d U . .
N1 N 0.50662(13) 0.77286(8) 0.24033(10) 0.0386(6) Uani 1 1 d U . .
C101 C 0.43745(18) 0.78384(9) 0.21387(13) 0.0432(9) Uani 1 1 d U . .
H10C H 0.4340 0.8083 0.1952 0.052 Uiso 1 1 calc R . .
H10D H 0.4189 0.7873 0.2408 0.052 Uiso 1 1 calc R . .
C102 C 0.3988(2) 0.75351(10) 0.17413(13) 0.0471(10) Uani 1 1 d U . .
H10A H 0.3520 0.7596 0.1602 0.057 Uiso 1 1 calc R . .
H10B H 0.4125 0.7527 0.1440 0.057 Uiso 1 1 calc R . .
N101 N 0.41093(13) 0.71645(7) 0.20149(10) 0.0353(7) Uani 1 1 d U . .
O101 O 0.31091(12) 0.69465(6) 0.14355(9) 0.0483(7) Uani 1 1 d U . .
C103 C 0.36403(15) 0.69118(9) 0.18342(12) 0.0350(8) Uani 1 1 d DU . .
C201 C 0.53656(18) 0.78606(9) 0.29603(13) 0.0431(9) Uani 1 1 d U . .
H20A H 0.5216 0.8121 0.2984 0.052 Uiso 1 1 calc R . .
H20B H 0.5843 0.7867 0.3076 0.052 Uiso 1 1 calc R . .
C202 C 0.51889(17) 0.76015(9) 0.33240(13) 0.0394(8) Uani 1 1 d U . .
H20C H 0.5429 0.7677 0.3698 0.047 Uiso 1 1 calc R . .
H20D H 0.4719 0.7619 0.3241 0.047 Uiso 1 1 calc R . .
N201 N 0.53605(13) 0.72120(7) 0.32418(10) 0.0380(7) Uani 1 1 d U . .
O201 O 0.56142(12) 0.70496(6) 0.41114(9) 0.0462(6) Uani 1 1 d U . .
C203 C 0.55794(15) 0.69848(9) 0.36601(12) 0.0349(8) Uani 1 1 d DU . .
C301 C 0.54540(19) 0.78147(10) 0.20954(15) 0.0520(9) Uani 1 1 d U . .
H30C H 0.5678 0.8060 0.2215 0.062 Uiso 1 1 calc R . .
H30D H 0.5163 0.7840 0.1717 0.062 Uiso 1 1 calc R . .
C302 C 0.59570(19) 0.75061(11) 0.21538(17) 0.0599(9) Uani 1 1 d U . .
H30A H 0.6165 0.7551 0.1902 0.072 Uiso 1 1 calc R . .
H30B H 0.6297 0.7508 0.2518 0.072 Uiso 1 1 calc R . .
N301 N 0.56149(14) 0.71374(8) 0.20415(12) 0.0488(7) Uani 1 1 d U . .
O301 O 0.62141(13) 0.69254(8) 0.15806(11) 0.0639(7) Uani 1 1 d U . .
C303 C 0.57825(18) 0.68838(11) 0.17612(13) 0.0493(8) Uani 1 1 d DU . .
Fe2 Fe 0.49157(2) 0.532428(13) 0.253271(19) 0.04119(14) Uani 1 1 d U . .
N2 N 0.49463(15) 0.47080(8) 0.25902(12) 0.0446(7) Uani 1 1 d U . .
C111 C 0.42548(19) 0.45817(9) 0.23926(15) 0.0498(10) Uani 1 1 d U . .
H11C H 0.4109 0.4583 0.2689 0.060 Uiso 1 1 calc R . .
H11D H 0.4219 0.4319 0.2257 0.060 Uiso 1 1 calc R . .
C112 C 0.38131(19) 0.48462(9) 0.19444(15) 0.0472(10) Uani 1 1 d U . .
H11E H 0.3903 0.4813 0.1622 0.057 Uiso 1 1 calc R . .
H11F H 0.3351 0.4787 0.1856 0.057 Uiso 1 1 calc R . .
N102 N 0.39553(14) 0.52335(7) 0.21383(11) 0.0410(7) Uani 1 1 d U . .
O102 O 0.29732(12) 0.54389(7) 0.15406(10) 0.0501(8) Uani 1 1 d U . .
C110 C 0.34876(16) 0.54870(9) 0.19112(13) 0.0387(9) Uani 1 1 d DU . .
C211 C 0.5303(2) 0.46229(10) 0.31595(15) 0.0536(11) Uani 1 1 d U . .
H21A H 0.5773 0.4609 0.3241 0.064 Uiso 1 1 calc R . .
H21B H 0.5163 0.4374 0.3242 0.064 Uiso 1 1 calc R . .
C212 C 0.5179(2) 0.49288(9) 0.35040(15) 0.0549(11) Uani 1 1 d U . .
H21C H 0.4720 0.4924 0.3460 0.066 Uiso 1 1 calc R . .
H21D H 0.5456 0.4885 0.3882 0.066 Uiso 1 1 calc R . .
N202 N 0.53386(14) 0.53014(7) 0.33256(11) 0.0416(7) Uani 1 1 d U . .
O202 O 0.56581(12) 0.55268(6) 0.41823(9) 0.0473(7) Uani 1 1 d U . .
C210 C 0.55876(16) 0.55632(9) 0.37099(13) 0.0377(8) Uani 1 1 d DU . .
C311 C 0.52929(19) 0.45804(10) 0.22621(15) 0.0508(9) Uani 1 1 d U . .
H31C H 0.4979 0.4541 0.1893 0.061 Uiso 1 1 calc R . .
H31D H 0.5509 0.4335 0.2398 0.061 Uiso 1 1 calc R . .
C312 C 0.58001(19) 0.48729(10) 0.22692(16) 0.0526(9) Uani 1 1 d U . .
H31E H 0.6156 0.4882 0.2625 0.063 Uiso 1 1 calc R . .
H31F H 0.5986 0.4801 0.2010 0.063 Uiso 1 1 calc R . .
N302 N 0.54924(14) 0.52395(8) 0.21349(11) 0.0437(7) Uani 1 1 d U . .
O302 O 0.62323(13) 0.54255(8) 0.17880(11) 0.0601(7) Uani 1 1 d U . .
C310 C 0.57445(19) 0.54810(11) 0.18875(15) 0.0497(8) Uani 1 1 d DU . .
C104 C 0.37209(13) 0.65562(9) 0.21527(12) 0.0326(8) Uani 1 1 d DU . .
C105 C 0.35574(15) 0.62041(8) 0.18931(13) 0.0336(8) Uani 1 1 d DU . .
H105 H 0.3395 0.6194 0.1518 0.040 Uiso 1 1 calc R . .
C106 C 0.36325(15) 0.58717(9) 0.21828(12) 0.0322(8) Uani 1 1 d DU . .
C107 C 0.38590(15) 0.58851(9) 0.27395(13) 0.0350(8) Uani 1 1 d DU . .
H107 H 0.3920 0.5659 0.2941 0.042 Uiso 1 1 calc R . .
C109 C 0.39566(15) 0.65690(8) 0.26989(12) 0.0308(8) Uani 1 1 d DU . .
H109 H 0.4095 0.6803 0.2879 0.037 Uiso 1 1 calc R . .
C108 C 0.39911(15) 0.62365(9) 0.29866(11) 0.0320(8) Uani 1 1 d DU . .
O103 O 0.41635(11) 0.62630(5) 0.35320(8) 0.0419(6) Uani 1 1 d DU A .
C113 C 0.37941(13) 0.60717(5) 0.37397(9) 0.0371(7) Uani 1 1 d DU . .
C114 C 0.31254(15) 0.61253(9) 0.35507(13) 0.0406(9) Uani 0.797(2) 1 d PDU A 1
H114 H 0.2914 0.6291 0.3262 0.049 Uiso 0.797(2) 1 calc PR A 1
C115 C 0.27728(15) 0.59343(10) 0.37881(14) 0.0435(10) Uani 0.797(2) 1 d PDU A 1
O104 O 0.21258(13) 0.60074(9) 0.35819(12) 0.0592(9) Uani 0.797(2) 1 d PDU A 1
C119 C 0.17488(18) 0.58707(16) 0.3867(2) 0.0759(14) Uani 0.797(2) 1 d PDU A 1
H11A H 0.1966 0.5935 0.4247 0.091 Uiso 0.797(2) 1 calc PR A 1
H11B H 0.1702 0.5592 0.3834 0.091 Uiso 0.797(2) 1 calc PR A 1
C120 C 0.1092(2) 0.60579(15) 0.3630(3) 0.0920(18) Uani 0.797(2) 1 d PDU A 1
H12A H 0.0809 0.5954 0.3797 0.110 Uiso 0.797(2) 1 calc PR A 1
H12B H 0.0889 0.6002 0.3246 0.110 Uiso 0.797(2) 1 calc PR A 1
C121 C 0.1156(4) 0.65075(17) 0.3718(5) 0.160(4) Uani 0.797(2) 1 d PDU A 1
H12C H 0.0725 0.6624 0.3559 0.240 Uiso 0.797(2) 1 calc PR A 1
H12D H 0.1433 0.6611 0.3550 0.240 Uiso 0.797(2) 1 calc PR A 1
H12E H 0.1348 0.6563 0.4098 0.240 Uiso 0.797(2) 1 calc PR A 1
C116 C 0.30682(18) 0.56853(14) 0.42012(18) 0.0704(14) Uani 0.797(2) 1 d PDU A 1
H116 H 0.2825 0.5569 0.4376 0.084 Uiso 0.797(2) 1 calc PR A 1
C118 C 0.40924(18) 0.58029(10) 0.41391(14) 0.0488(11) Uani 0.797(2) 1 d PDU A 1
H118 H 0.4544 0.5756 0.4259 0.059 Uiso 0.797(2) 1 calc PR A 1
C117 C 0.37190(17) 0.56065(11) 0.43575(15) 0.0568(12) Uani 0.797(2) 1 d PDU A 1
O105 O 0.39826(15) 0.53520(10) 0.47614(13) 0.0674(10) Uani 0.797(2) 1 d PDU A 1
C122 C 0.46657(19) 0.52598(14) 0.49475(17) 0.0589(13) Uani 0.797(2) 1 d PDU A 1
H12F H 0.4933 0.5492 0.5061 0.071 Uiso 0.797(2) 1 calc PR A 1
H12G H 0.4762 0.5135 0.4664 0.071 Uiso 0.797(2) 1 calc PR A 1
C123 C 0.4800(2) 0.49946(14) 0.54102(16) 0.0630(15) Uani 0.797(2) 1 d PDU A 1
H12H H 0.5260 0.4915 0.5551 0.076 Uiso 0.797(2) 1 calc PR A 1
H12I H 0.4528 0.4765 0.5290 0.076 Uiso 0.797(2) 1 calc PR A 1
C124 C 0.4653(3) 0.51896(16) 0.58518(18) 0.0658(17) Uani 0.797(2) 1 d PDU A 1
H12J H 0.4754 0.5016 0.6152 0.099 Uiso 0.797(2) 1 calc PR A 1
H12K H 0.4194 0.5259 0.5717 0.099 Uiso 0.797(2) 1 calc PR A 1
H12L H 0.4919 0.5418 0.5968 0.099 Uiso 0.797(2) 1 calc PR A 1
C14A C 0.3142(2) 0.59871(14) 0.3449(3) 0.0439(16) Uani 0.203(2) 1 d PDU A 2
H14A H 0.2931 0.6064 0.3090 0.053 Uiso 0.203(2) 1 calc PR A 2
C15A C 0.2809(3) 0.57883(19) 0.3697(2) 0.062(2) Uani 0.203(2) 1 d PDU A 2
O04A O 0.2164(3) 0.5760(3) 0.3399(3) 0.083(2) Uani 0.203(2) 1 d PDU A 2
C19A C 0.1710(4) 0.5774(3) 0.3651(5) 0.089(2) Uani 0.203(2) 1 d PDU A 2
H19A H 0.1816 0.5576 0.3927 0.107 Uiso 0.203(2) 1 calc PR A 2
H19B H 0.1265 0.5729 0.3387 0.107 Uiso 0.203(2) 1 calc PR A 2
C20A C 0.1756(8) 0.6161(3) 0.3895(5) 0.104(3) Uani 0.203(2) 1 d PDU A 2
H20E H 0.2206 0.6256 0.4009 0.125 Uiso 0.203(2) 1 calc PR A 2
H20F H 0.1654 0.6141 0.4213 0.125 Uiso 0.203(2) 1 calc PR A 2
C21A C 0.1267(12) 0.6456(5) 0.3485(11) 0.140(9) Uani 0.203(2) 1 d PDU A 2
H21E H 0.1094 0.6629 0.3677 0.210 Uiso 0.203(2) 1 calc PR A 2
H21F H 0.0909 0.6317 0.3218 0.210 Uiso 0.203(2) 1 calc PR A 2
H21G H 0.1499 0.6602 0.3312 0.210 Uiso 0.203(2) 1 calc PR A 2
C16A C 0.3105(3) 0.5679(4) 0.4222(3) 0.062(2) Uani 0.203(2) 1 d PDU A 2
H16A H 0.2863 0.5558 0.4393 0.074 Uiso 0.203(2) 1 calc PR A 2
C18A C 0.4108(4) 0.59498(19) 0.4262(2) 0.0439(16) Uani 0.203(2) 1 d PDU A 2
H18A H 0.4555 0.6003 0.4456 0.053 Uiso 0.203(2) 1 calc PR A 2
C17A C 0.3756(3) 0.5749(2) 0.4494(2) 0.062(2) Uani 0.203(2) 1 d PDU A 2
O05A O 0.4035(3) 0.5683(3) 0.5026(2) 0.053(2) Uani 0.203(2) 1 d PDU A 2
C22A C 0.4736(4) 0.5690(4) 0.5304(3) 0.051(3) Uani 0.203(2) 1 d PDU A 2
H22A H 0.4907 0.5949 0.5305 0.062 Uiso 0.203(2) 1 calc PR A 2
H22B H 0.4942 0.5515 0.5135 0.062 Uiso 0.203(2) 1 calc PR A 2
C23A C 0.4863(8) 0.5562(2) 0.5862(3) 0.053(3) Uani 0.203(2) 1 d PDU A 2
H23A H 0.4523 0.5664 0.5971 0.063 Uiso 0.203(2) 1 calc PR A 2
H23B H 0.5287 0.5660 0.6110 0.063 Uiso 0.203(2) 1 calc PR A 2
C24A C 0.4863(11) 0.5126(3) 0.5890(7) 0.055(4) Uani 0.203(2) 1 d PDU A 2
H24A H 0.4965 0.5045 0.6255 0.083 Uiso 0.203(2) 1 calc PR A 2
H24B H 0.5190 0.5024 0.5771 0.083 Uiso 0.203(2) 1 calc PR A 2
H24C H 0.4435 0.5029 0.5660 0.083 Uiso 0.203(2) 1 calc PR A 2
C204 C 0.58178(14) 0.66072(9) 0.35413(11) 0.0341(8) Uani 1 1 d DU . .
C205 C 0.56198(16) 0.62675(9) 0.36955(12) 0.0333(8) Uani 1 1 d DU . .
H205 H 0.5366 0.6272 0.3902 0.040 Uiso 1 1 calc R . .
C206 C 0.57989(15) 0.59219(9) 0.35424(12) 0.0338(7) Uani 1 1 d DU . .
C207 C 0.62064(16) 0.59258(9) 0.32687(13) 0.0372(8) Uani 1 1 d DU . .
H207 H 0.6312 0.5693 0.3147 0.045 Uiso 1 1 calc R . .
C209 C 0.62433(16) 0.66017(9) 0.32849(13) 0.0365(8) Uani 1 1 d DU . .
H209 H 0.6387 0.6832 0.3188 0.044 Uiso 1 1 calc R . .
C208 C 0.64561(15) 0.62547(9) 0.31715(14) 0.0380(8) Uani 1 1 d DU B .
O203 O 0.68953(10) 0.62377(6) 0.29315(10) 0.0480(6) Uani 1 1 d DU . .
C213 C 0.74097(15) 0.64730(10) 0.30702(16) 0.0448(14) Uani 0.542(3) 1 d PDU B 1
C214 C 0.7886(2) 0.64231(14) 0.3580(2) 0.0437(15) Uani 0.542(3) 1 d PDU B 1
H214 H 0.7834 0.6232 0.3804 0.052 Uiso 0.542(3) 1 calc PR B 1
C215 C 0.8441(3) 0.66536(19) 0.3764(2) 0.0604(17) Uani 0.542(3) 1 d PDU B 1
O204 O 0.8873(3) 0.65730(17) 0.4260(2) 0.0849(18) Uani 0.542(3) 1 d PDU B 1
C219 C 0.9505(4) 0.6733(3) 0.4449(3) 0.105(3) Uani 0.542(3) 1 d PDU B 1
H21H H 0.9483 0.7013 0.4459 0.126 Uiso 0.542(3) 1 calc PR B 1
H21I H 0.9730 0.6660 0.4217 0.126 Uiso 0.542(3) 1 calc PR B 1
C220 C 0.9862(6) 0.6575(2) 0.5005(4) 0.136(4) Uani 0.542(3) 1 d PDU B 1
H22C H 0.9597 0.6620 0.5214 0.163 Uiso 0.542(3) 1 calc PR B 1
H22D H 1.0275 0.6714 0.5179 0.163 Uiso 0.542(3) 1 calc PR B 1
C221 C 1.0013(6) 0.6138(2) 0.5015(5) 0.173(5) Uani 0.542(3) 1 d PDU B 1
H22E H 1.0225 0.6053 0.5382 0.259 Uiso 0.542(3) 1 calc PR B 1
H22F H 1.0299 0.6093 0.4829 0.259 Uiso 0.542(3) 1 calc PR B 1
H22G H 0.9607 0.5998 0.4838 0.259 Uiso 0.542(3) 1 calc PR B 1
C216 C 0.8520(3) 0.6917(2) 0.3435(2) 0.0635(18) Uani 0.542(3) 1 d PDU B 1
H216 H 0.8906 0.7063 0.3548 0.076 Uiso 0.542(3) 1 calc PR B 1
C218 C 0.7465(3) 0.67605(17) 0.2744(2) 0.0478(15) Uani 0.542(3) 1 d PDU B 1
H218 H 0.7128 0.6810 0.2409 0.057 Uiso 0.542(3) 1 calc PR B 1
C217 C 0.8034(3) 0.69724(19) 0.2930(2) 0.0583(16) Uani 0.542(3) 1 d PDU B 1
O205 O 0.8179(3) 0.72549(17) 0.26521(19) 0.0786(15) Uani 0.542(3) 1 d PDU B 1
C222 C 0.7696(4) 0.7356(3) 0.2154(3) 0.096(2) Uani 0.542(3) 1 d PDU B 1
H22H H 0.7327 0.7485 0.2197 0.115 Uiso 0.542(3) 1 calc PR B 1
H22I H 0.7533 0.7131 0.1926 0.115 Uiso 0.542(3) 1 calc PR B 1
C223 C 0.8048(4) 0.7627(3) 0.1920(3) 0.103(2) Uani 0.542(3) 1 d PDU B 1
H22J H 0.8225 0.7843 0.2165 0.124 Uiso 0.542(3) 1 calc PR B 1
H22K H 0.7734 0.7730 0.1580 0.124 Uiso 0.542(3) 1 calc PR B 1
C224 C 0.8624(5) 0.7425(4) 0.1820(5) 0.165(4) Uani 0.542(3) 1 d PDU B 1
H22L H 0.8848 0.7610 0.1687 0.248 Uiso 0.542(3) 1 calc PR B 1
H22M H 0.8448 0.7222 0.1559 0.248 Uiso 0.542(3) 1 calc PR B 1
H22N H 0.8931 0.7317 0.2153 0.248 Uiso 0.542(3) 1 calc PR B 1
C13B C 0.74136(14) 0.64849(10) 0.3147(2) 0.0389(14) Uani 0.458(3) 1 d PDU B 2
C14B C 0.7800(3) 0.65124(17) 0.3690(2) 0.0425(16) Uani 0.458(3) 1 d PDU B 2
H14B H 0.7714 0.6356 0.3937 0.051 Uiso 0.458(3) 1 calc PR B 2
C15B C 0.8320(3) 0.6775(2) 0.3869(2) 0.0563(18) Uani 0.458(3) 1 d PDU B 2
O04B O 0.8679(3) 0.67932(17) 0.4399(2) 0.0673(17) Uani 0.458(3) 1 d PDU B 2
C19B C 0.9164(5) 0.7087(3) 0.4618(3) 0.085(3) Uani 0.458(3) 1 d PDU B 2
H19C H 0.8989 0.7332 0.4446 0.102 Uiso 0.458(3) 1 calc PR B 2
H19D H 0.9552 0.7026 0.4547 0.102 Uiso 0.458(3) 1 calc PR B 2
C20B C 0.9355(5) 0.7121(3) 0.5223(3) 0.086(3) Uani 0.458(3) 1 d PDU B 2
H20G H 0.9528 0.6877 0.5397 0.103 Uiso 0.458(3) 1 calc PR B 2
H20H H 0.8970 0.7187 0.5296 0.103 Uiso 0.458(3) 1 calc PR B 2
C21B C 0.9895(6) 0.7445(3) 0.5452(4) 0.113(4) Uani 0.458(3) 1 d PDU B 2
H21J H 1.0047 0.7454 0.5839 0.169 Uiso 0.458(3) 1 calc PR B 2
H21K H 0.9708 0.7691 0.5303 0.169 Uiso 0.458(3) 1 calc PR B 2
H21L H 1.0261 0.7388 0.5355 0.169 Uiso 0.458(3) 1 calc PR B 2
C16B C 0.8435(4) 0.6995(3) 0.3500(2) 0.0617(19) Uani 0.458(3) 1 d PDU B 2
H16B H 0.8791 0.7166 0.3614 0.074 Uiso 0.458(3) 1 calc PR B 2
C18B C 0.7518(4) 0.6719(2) 0.2785(3) 0.0547(18) Uani 0.458(3) 1 d PDU B 2
H18B H 0.7239 0.6709 0.2421 0.066 Uiso 0.458(3) 1 calc PR B 2
C17B C 0.8039(4) 0.6971(2) 0.2962(3) 0.0659(19) Uani 0.458(3) 1 d PDU B 2
O05B O 0.8171(4) 0.7185(2) 0.2598(2) 0.092(2) Uani 0.458(3) 1 d PDU B 2
C22B C 0.7772(6) 0.7121(3) 0.2052(3) 0.112(3) Uani 0.458(3) 1 d PDU B 2
H22O H 0.7309 0.7139 0.1993 0.134 Uiso 0.458(3) 1 calc PR B 2
H22P H 0.7854 0.6865 0.1945 0.134 Uiso 0.458(3) 1 calc PR B 2
C23B C 0.7939(6) 0.7423(3) 0.1724(4) 0.117(3) Uani 0.458(3) 1 d PDU B 2
H23C H 0.7695 0.7376 0.1341 0.140 Uiso 0.458(3) 1 calc PR B 2
H23D H 0.8408 0.7417 0.1800 0.140 Uiso 0.458(3) 1 calc PR B 2
C24B C 0.7747(6) 0.7812(3) 0.1885(5) 0.113(4) Uani 0.458(3) 1 d PDU B 2
H24D H 0.7748 0.8005 0.1630 0.169 Uiso 0.458(3) 1 calc PR B 2
H24E H 0.8060 0.7881 0.2239 0.169 Uiso 0.458(3) 1 calc PR B 2
H24F H 0.7313 0.7794 0.1888 0.169 Uiso 0.458(3) 1 calc PR B 2
C304 C 0.53956(16) 0.65283(10) 0.16175(11) 0.0427(8) Uani 1 1 d DU . .
C305 C 0.57176(18) 0.61802(10) 0.18129(13) 0.0435(9) Uani 1 1 d DU . .
H305 H 0.6168 0.6178 0.2030 0.052 Uiso 1 1 calc R . .
C306 C 0.53761(17) 0.58454(10) 0.16868(14) 0.0441(9) Uani 1 1 d DU . .
C307 C 0.47231(17) 0.58355(11) 0.13577(13) 0.0439(9) Uani 1 1 d DU . .
H307 H 0.4492 0.5603 0.1275 0.053 Uiso 1 1 calc R . .
C309 C 0.47323(17) 0.65221(10) 0.12962(13) 0.0426(8) Uani 1 1 d DU . .
H309 H 0.4504 0.6753 0.1180 0.051 Uiso 1 1 calc R . .
C308 C 0.44111(17) 0.61832(10) 0.11487(13) 0.0445(9) Uani 1 1 d DU C .
O303 O 0.37594(10) 0.61866(7) 0.07795(10) 0.0554(7) Uani 1 1 d DU . .
C313 C 0.35987(15) 0.59467(12) 0.03796(18) 0.0507(14) Uani 0.543(3) 1 d PDU C 1
C314 C 0.3804(3) 0.59729(19) -0.0026(2) 0.0586(15) Uani 0.543(3) 1 d PDU C 1
H14C H 0.4081 0.6175 -0.0030 0.070 Uiso 0.543(3) 1 calc PR C 1
C315 C 0.3607(3) 0.5703(2) -0.0438(2) 0.0713(15) Uani 0.543(3) 1 d PDU C 1
O304 O 0.3842(2) 0.57553(17) -0.08232(19) 0.0758(13) Uani 0.543(3) 1 d PDU C 1
C319 C 0.3829(4) 0.5431(3) -0.1150(3) 0.093(2) Uani 0.543(3) 1 d PDU C 1
H19E H 0.3874 0.5195 -0.0944 0.112 Uiso 0.543(3) 1 calc PR C 1
H19F H 0.4198 0.5445 -0.1262 0.112 Uiso 0.543(3) 1 calc PR C 1
C320 C 0.3201(4) 0.5424(2) -0.1631(3) 0.091(3) Uani 0.543(3) 1 d PDU C 1
H20I H 0.3209 0.5629 -0.1875 0.109 Uiso 0.543(3) 1 calc PR C 1
H20J H 0.2841 0.5479 -0.1519 0.109 Uiso 0.543(3) 1 calc PR C 1
C321 C 0.3060(6) 0.5046(2) -0.1935(3) 0.089(3) Uani 0.543(3) 1 d PDU C 1
H21M H 0.2653 0.5066 -0.2248 0.133 Uiso 0.543(3) 1 calc PR C 1
H21N H 0.3023 0.4843 -0.1704 0.133 Uiso 0.543(3) 1 calc PR C 1
H21O H 0.3415 0.4987 -0.2046 0.133 Uiso 0.543(3) 1 calc PR C 1
C316 C 0.3192(3) 0.5421(2) -0.0448(2) 0.0722(15) Uani 0.543(3) 1 d PDU C 1
H16C H 0.3040 0.5249 -0.0736 0.087 Uiso 0.543(3) 1 calc PR C 1
C318 C 0.3187(3) 0.56394(18) 0.0382(2) 0.0573(15) Uani 0.543(3) 1 d PDU C 1
H18C H 0.3048 0.5609 0.0664 0.069 Uiso 0.543(3) 1 calc PR C 1
C317 C 0.2995(3) 0.53860(19) -0.0040(2) 0.0619(14) Uani 0.543(3) 1 d PDU C 1
O305 O 0.2613(2) 0.50715(15) -0.00687(18) 0.0658(13) Uani 0.543(3) 1 d PDU C 1
C322 C 0.2430(4) 0.4978(2) 0.0354(3) 0.0756(18) Uani 0.543(3) 1 d PDU C 1
H22Q H 0.2253 0.5204 0.0462 0.091 Uiso 0.543(3) 1 calc PR C 1
H22R H 0.2813 0.4889 0.0662 0.091 Uiso 0.543(3) 1 calc PR C 1
C323 C 0.1924(4) 0.4669(3) 0.0173(3) 0.107(2) Uani 0.543(3) 1 d PDU C 1
H23E H 0.1826 0.4588 0.0478 0.128 Uiso 0.543(3) 1 calc PR C 1
H23F H 0.2106 0.4449 0.0056 0.128 Uiso 0.543(3) 1 calc PR C 1
C324 C 0.1274(5) 0.4791(3) -0.0291(5) 0.139(4) Uani 0.543(3) 1 d PDU C 1
H24G H 0.0982 0.4572 -0.0404 0.209 Uiso 0.543(3) 1 calc PR C 1
H24H H 0.1367 0.4882 -0.0590 0.209 Uiso 0.543(3) 1 calc PR C 1
H24I H 0.1067 0.4993 -0.0169 0.209 Uiso 0.543(3) 1 calc PR C 1
C13C C 0.35479(13) 0.59041(13) 0.0409(2) 0.0497(16) Uani 0.457(3) 1 d PDU C 2
C14C C 0.3650(3) 0.5956(2) -0.0048(2) 0.0584(17) Uani 0.457(3) 1 d PDU C 2
H314 H 0.3863 0.6179 -0.0090 0.070 Uiso 0.457(3) 1 calc PR C 2
C15C C 0.3444(4) 0.5682(2) -0.0455(3) 0.0728(17) Uani 0.457(3) 1 d PDU C 2
O04C O 0.3562(3) 0.5743(2) -0.0899(2) 0.0887(17) Uani 0.457(3) 1 d PDU C 2
C19C C 0.3586(4) 0.5411(3) -0.1212(3) 0.087(2) Uani 0.457(3) 1 d PDU C 2
H31A H 0.3703 0.5183 -0.0982 0.104 Uiso 0.457(3) 1 calc PR C 2
H31B H 0.3923 0.5449 -0.1355 0.104 Uiso 0.457(3) 1 calc PR C 2
C20C C 0.2939(5) 0.5350(3) -0.1660(4) 0.096(3) Uani 0.457(3) 1 d PDU C 2
H32A H 0.2799 0.5591 -0.1857 0.115 Uiso 0.457(3) 1 calc PR C 2
H32B H 0.2617 0.5284 -0.1511 0.115 Uiso 0.457(3) 1 calc PR C 2
C21C C 0.2942(9) 0.5039(4) -0.2049(5) 0.116(5) Uani 0.457(3) 1 d PDU C 2
H32C H 0.2511 0.5020 -0.2336 0.173 Uiso 0.457(3) 1 calc PR C 2
H32D H 0.3055 0.4796 -0.1862 0.173 Uiso 0.457(3) 1 calc PR C 2
H32E H 0.3262 0.5101 -0.2197 0.173 Uiso 0.457(3) 1 calc PR C 2
C16C C 0.3142(4) 0.5364(2) -0.0383(3) 0.0711(17) Uani 0.457(3) 1 d PDU C 2
H316 H 0.3012 0.5174 -0.0650 0.085 Uiso 0.457(3) 1 calc PR C 2
C18C C 0.3240(4) 0.55746(19) 0.0475(3) 0.0498(17) Uani 0.457(3) 1 d PDU C 2
H318 H 0.3180 0.5531 0.0794 0.060 Uiso 0.457(3) 1 calc PR C 2
C17C C 0.3023(4) 0.5311(2) 0.0063(3) 0.0588(16) Uani 0.457(3) 1 d PDU C 2
O05C O 0.2752(3) 0.49602(18) 0.0094(2) 0.0698(16) Uani 0.457(3) 1 d PDU C 2
C22C C 0.2571(5) 0.4907(2) 0.0531(3) 0.090(2) Uani 0.457(3) 1 d PDU C 2
H32F H 0.2218 0.5082 0.0509 0.108 Uiso 0.457(3) 1 calc PR C 2
H32G H 0.2946 0.4950 0.0870 0.108 Uiso 0.457(3) 1 calc PR C 2
C23C C 0.2340(5) 0.4491(2) 0.0487(5) 0.106(3) Uani 0.457(3) 1 d PDU C 2
H32H H 0.2090 0.4455 0.0710 0.127 Uiso 0.457(3) 1 calc PR C 2
H32I H 0.2048 0.4438 0.0115 0.127 Uiso 0.457(3) 1 calc PR C 2
C24C C 0.2893(6) 0.4213(3) 0.0656(6) 0.160(6) Uani 0.457(3) 1 d PDU C 2
H32J H 0.2723 0.3955 0.0627 0.239 Uiso 0.457(3) 1 calc PR C 2
H32K H 0.3184 0.4264 0.1024 0.239 Uiso 0.457(3) 1 calc PR C 2
H32L H 0.3132 0.4240 0.0427 0.239 Uiso 0.457(3) 1 calc PR C 2
Fe3 Fe 0.81070(2) 0.287081(13) 0.366108(18) 0.03745(13) Uani 1 1 d U . .
N3 N 0.81378(15) 0.22569(8) 0.36846(11) 0.0430(7) Uani 1 1 d U . .
C401 C 0.78212(19) 0.21314(9) 0.31228(14) 0.0454(9) Uani 1 1 d U . .
H40C H 0.7346 0.2117 0.3017 0.054 Uiso 1 1 calc R . .
H40D H 0.7980 0.1876 0.3084 0.054 Uiso 1 1 calc R . .
C402 C 0.7979(2) 0.24161(9) 0.27611(14) 0.0466(10) Uani 1 1 d U . .
H40A H 0.8449 0.2413 0.2838 0.056 Uiso 1 1 calc R . .
H40B H 0.7737 0.2350 0.2384 0.056 Uiso 1 1 calc R . .
N401 N 0.77810(13) 0.27954(7) 0.28749(10) 0.0359(7) Uani 1 1 d U . .
O401 O 0.74655(12) 0.29746(6) 0.19983(9) 0.0438(7) Uani 1 1 d U . .
C403 C 0.75185(16) 0.30293(9) 0.24645(12) 0.0352(8) Uani 1 1 d DU . .
C501 C 0.7765(2) 0.21365(11) 0.40019(16) 0.0560(9) Uani 1 1 d U . .
H50C H 0.8057 0.2118 0.4381 0.067 Uiso 1 1 calc R . .
H50D H 0.7567 0.1885 0.3882 0.067 Uiso 1 1 calc R . .
C502 C 0.7242(2) 0.24259(11) 0.39293(17) 0.0560(10) Uani 1 1 d U . .
H50A H 0.6918 0.2417 0.3560 0.067 Uiso 1 1 calc R . .
H50B H 0.7020 0.2365 0.4167 0.067 Uiso 1 1 calc R . .
N501 N 0.75202(14) 0.28079(8) 0.40483(11) 0.0440(7) Uani 1 1 d U . .
O501 O 0.67265(14) 0.30074(9) 0.43281(14) 0.0767(9) Uani 1 1 d U . .
C503 C 0.72466(18) 0.30496(10) 0.42500(14) 0.0475(8) Uani 1 1 d DU . .
C601 C 0.88238(18) 0.21433(10) 0.39230(14) 0.0461(9) Uani 1 1 d U . .
H60C H 0.8996 0.2120 0.3644 0.055 Uiso 1 1 calc R . .
H60D H 0.8864 0.1894 0.4098 0.055 Uiso 1 1 calc R . .
C602 C 0.9218(2) 0.24439(10) 0.43343(14) 0.0488(10) Uani 1 1 d U . .
H60A H 0.9097 0.2439 0.4644 0.059 Uiso 1 1 calc R . .
H60B H 0.9687 0.2390 0.4458 0.059 Uiso 1 1 calc R . .
N601 N 0.90694(14) 0.28151(8) 0.40769(10) 0.0400(7) Uani 1 1 d U . .
O601 O 1.01010(13) 0.30219(7) 0.45901(10) 0.0540(8) Uani 1 1 d U . .
C603 C 0.95534(15) 0.30652(10) 0.42312(13) 0.0386(8) Uani 1 1 d DU . .
Fe4 Fe 0.80874(2) 0.465305(13) 0.368560(19) 0.03847(13) Uani 1 1 d U . .
N4 N 0.80713(14) 0.52704(7) 0.36746(11) 0.0408(7) Uani 1 1 d U . .
C412 C 0.78626(19) 0.50801(10) 0.27570(14) 0.0458(9) Uani 1 1 d U . .
H41C H 0.7595 0.5135 0.2380 0.055 Uiso 1 1 calc R . .
H41D H 0.8324 0.5092 0.2810 0.055 Uiso 1 1 calc R . .
C411 C 0.77281(19) 0.53696(10) 0.31023(14) 0.0464(10) Uani 1 1 d U . .
H41E H 0.7874 0.5622 0.3036 0.056 Uiso 1 1 calc R . .
H41F H 0.7256 0.5383 0.3011 0.056 Uiso 1 1 calc R . .
N402 N 0.77113(14) 0.47016(7) 0.28922(11) 0.0384(7) Uani 1 1 d U . .
O402 O 0.73984(13) 0.45099(7) 0.20225(9) 0.0479(7) Uani 1 1 d U . .
C410 C 0.74805(16) 0.44534(9) 0.24928(12) 0.0362(8) Uani 1 1 d DU . .
C511 C 0.77057(19) 0.53791(10) 0.39942(15) 0.0501(9) Uani 1 1 d U . .
H51A H 0.7505 0.5630 0.3877 0.060 Uiso 1 1 calc R . .
H51B H 0.8008 0.5401 0.4370 0.060 Uiso 1 1 calc R . .
C512 C 0.71871(19) 0.50967(10) 0.39476(15) 0.0498(9) Uani 1 1 d U . .
H51C H 0.6986 0.5161 0.4199 0.060 Uiso 1 1 calc R . .
H51D H 0.6846 0.5102 0.3585 0.060 Uiso 1 1 calc R . .
N502 N 0.74851(15) 0.47140(8) 0.40676(12) 0.0451(7) Uani 1 1 d U . .
O502 O 0.67708(13) 0.45480(8) 0.44327(11) 0.0588(7) Uani 1 1 d U . .
C510 C 0.72441(17) 0.44834(10) 0.43178(13) 0.0413(8) Uani 1 1 d DU . .
C611 C 0.87534(19) 0.53982(10) 0.38994(15) 0.0488(10) Uani 1 1 d U . .
H61A H 0.8782 0.5653 0.4059 0.059 Uiso 1 1 calc R . .
H61B H 0.8918 0.5416 0.3615 0.059 Uiso 1 1 calc R . .
C612 C 0.91659(19) 0.51154(10) 0.43238(16) 0.0509(11) Uani 1 1 d U . .
H61C H 0.9631 0.5180 0.4443 0.061 Uiso 1 1 calc R . .
H61D H 0.9046 0.5125 0.4634 0.061 Uiso 1 1 calc R . .
N602 N 0.90450(15) 0.47352(8) 0.40887(12) 0.0445(8) Uani 1 1 d U . .
O602 O 1.00692(13) 0.45247(7) 0.46719(10) 0.0552(8) Uani 1 1 d U . .
C610 C 0.95295(16) 0.44830(10) 0.42659(14) 0.0409(9) Uani 1 1 d DU . .
C404 C 0.72589(15) 0.33910(9) 0.25950(11) 0.0364(8) Uani 1 1 d DU . .
C405 C 0.74425(17) 0.37397(9) 0.24687(13) 0.0359(8) Uani 1 1 d DU . .
H405 H 0.7705 0.3751 0.2270 0.043 Uiso 1 1 calc R . .
C406 C 0.72437(16) 0.40750(9) 0.26315(12) 0.0332(7) Uani 1 1 d DU . .
C407 C 0.68375(16) 0.40651(9) 0.28918(12) 0.0368(8) Uani 1 1 d DU . .
H407 H 0.6719 0.4292 0.3016 0.044 Uiso 1 1 calc R . .
C409 C 0.68297(16) 0.33776(9) 0.28526(12) 0.0351(7) Uani 1 1 d DU . .
H409 H 0.6700 0.3141 0.2943 0.042 Uiso 1 1 calc R . .
C408 C 0.65955(16) 0.37128(10) 0.29747(13) 0.0379(8) Uani 1 1 d DU . .
O403 O 0.61288(11) 0.37019(7) 0.31866(9) 0.0435(6) Uani 1 1 d DU . .
C413 C 0.55112(15) 0.36014(8) 0.28707(13) 0.0416(8) Uani 1 1 d DU . .
C414 C 0.50655(16) 0.35535(10) 0.30933(14) 0.0483(9) Uani 1 1 d DU . .
H414 H 0.5199 0.3575 0.3466 0.058 Uiso 1 1 calc R . .
C415 C 0.44203(17) 0.34739(11) 0.27789(14) 0.0559(9) Uani 1 1 d DU . .
O404 O 0.39485(14) 0.34189(10) 0.29702(12) 0.0834(9) Uani 1 1 d DU . .
C419 C 0.4113(2) 0.34535(16) 0.35278(17) 0.0867(13) Uani 1 1 d DU . .
H41A H 0.4306 0.3705 0.3655 0.104 Uiso 1 1 calc R . .
H41B H 0.4430 0.3256 0.3723 0.104 Uiso 1 1 calc R . .
C420 C 0.3479(2) 0.34044(16) 0.3615(2) 0.0929(14) Uani 1 1 d DU . .
H42A H 0.3569 0.3444 0.3994 0.111 Uiso 1 1 calc R . .
H42B H 0.3163 0.3599 0.3409 0.111 Uiso 1 1 calc R . .
C421 C 0.3191(3) 0.30195(17) 0.3450(2) 0.1089(18) Uani 1 1 d DU . .
H42C H 0.2800 0.2995 0.3524 0.163 Uiso 1 1 calc R . .
H42D H 0.3506 0.2826 0.3650 0.163 Uiso 1 1 calc R . .
H42E H 0.3079 0.2985 0.3071 0.163 Uiso 1 1 calc R . .
C416 C 0.42204(19) 0.34441(13) 0.22340(15) 0.0658(11) Uani 1 1 d DU . .
H416 H 0.3777 0.3399 0.2018 0.079 Uiso 1 1 calc R . .
C418 C 0.53147(17) 0.35612(11) 0.23125(14) 0.0494(10) Uani 1 1 d DU . .
H418 H 0.5618 0.3589 0.2153 0.059 Uiso 1 1 calc R . .
C417 C 0.46664(18) 0.34797(13) 0.20063(14) 0.0632(11) Uani 1 1 d DU D .
O405 O 0.44692(15) 0.34641(11) 0.14619(11) 0.0852(11) Uani 1 1 d DU . .
C422 C 0.3829(4) 0.3371(4) 0.1146(3) 0.135(3) Uani 0.564(5) 1 d PDU D 1
H22S H 0.3527 0.3543 0.1219 0.161 Uiso 0.564(5) 1 calc PR D 1
H22T H 0.3735 0.3107 0.1215 0.161 Uiso 0.564(5) 1 calc PR D 1
C423 C 0.3761(4) 0.3413(5) 0.0584(3) 0.150(4) Uani 0.564(5) 1 d PDU D 1
H23G H 0.3702 0.3684 0.0481 0.180 Uiso 0.564(5) 1 calc PR D 1
H23H H 0.3376 0.3272 0.0345 0.180 Uiso 0.564(5) 1 calc PR D 1
C424 C 0.4373(5) 0.3259(5) 0.0531(4) 0.148(4) Uani 0.564(5) 1 d PDU D 1
H24J H 0.4355 0.3315 0.0176 0.222 Uiso 0.564(5) 1 calc PR D 1
H24K H 0.4398 0.2984 0.0586 0.222 Uiso 0.564(5) 1 calc PR D 1
H24L H 0.4758 0.3379 0.0797 0.222 Uiso 0.564(5) 1 calc PR D 1
C22D C 0.4852(4) 0.3587(4) 0.1202(3) 0.098(3) Uani 0.436(5) 1 d PDU D 2
H42F H 0.5146 0.3378 0.1200 0.118 Uiso 0.436(5) 1 calc PR D 2
H42G H 0.5124 0.3800 0.1403 0.118 Uiso 0.436(5) 1 calc PR D 2
C23D C 0.4472(6) 0.3714(3) 0.0636(3) 0.117(3) Uani 0.436(5) 1 d PDU D 2
H42H H 0.4154 0.3910 0.0629 0.140 Uiso 0.436(5) 1 calc PR D 2
H42I H 0.4771 0.3827 0.0491 0.140 Uiso 0.436(5) 1 calc PR D 2
C24D C 0.4121(7) 0.3380(4) 0.0295(4) 0.147(5) Uani 0.436(5) 1 d PDU D 2
H42J H 0.3897 0.3464 -0.0073 0.221 Uiso 0.436(5) 1 calc PR D 2
H42K H 0.3804 0.3279 0.0425 0.221 Uiso 0.436(5) 1 calc PR D 2
H42L H 0.4435 0.3182 0.0313 0.221 Uiso 0.436(5) 1 calc PR D 2
C504 C 0.76095(16) 0.34233(10) 0.44438(11) 0.0418(8) Uani 1 1 d DU . .
C505 C 0.72666(17) 0.37672(9) 0.43144(12) 0.0379(8) Uani 1 1 d DU . .
H505 H 0.6810 0.3767 0.4120 0.046 Uiso 1 1 calc R . .
C506 C 0.76031(16) 0.41089(10) 0.44738(12) 0.0385(8) Uani 1 1 d DU . .
C507 C 0.82731(17) 0.41041(10) 0.47962(12) 0.0397(8) Uani 1 1 d DU . .
H507 H 0.8505 0.4334 0.4914 0.048 Uiso 1 1 calc R . .
C509 C 0.82641(18) 0.34240(11) 0.47522(13) 0.0441(9) Uani 1 1 d DU . .
H509 H 0.8498 0.3192 0.4840 0.053 Uiso 1 1 calc R . .
C508 C 0.85796(16) 0.37651(10) 0.49344(14) 0.0422(9) Uani 1 1 d DU E .
O503 O 0.92411(10) 0.37465(6) 0.52695(10) 0.0497(7) Uani 1 1 d DU . .
C513 C 0.94650(12) 0.39413(10) 0.57236(16) 0.0476(12) Uani 0.716(3) 1 d PDU E 1
C514 C 0.9352(2) 0.38550(14) 0.61629(17) 0.0518(12) Uani 0.716(3) 1 d PDU E 1
H514 H 0.9084 0.3645 0.6154 0.062 Uiso 0.716(3) 1 calc PR E 1
C515 C 0.9624(2) 0.40695(16) 0.66284(17) 0.0566(13) Uani 0.716(3) 1 d PDU E 1
O504 O 0.9567(2) 0.39637(13) 0.70887(15) 0.0814(12) Uani 0.716(3) 1 d PDU E 1
C519 C 0.9184(3) 0.3644(2) 0.7076(2) 0.0852(16) Uani 0.716(3) 1 d PDU E 1
H51E H 0.9363 0.3415 0.6975 0.102 Uiso 0.716(3) 1 calc PR E 1
H51F H 0.8734 0.3681 0.6817 0.102 Uiso 0.716(3) 1 calc PR E 1
C520 C 0.9200(3) 0.3600(2) 0.7637(2) 0.0898(18) Uani 0.716(3) 1 d PDU E 1
H52A H 0.8957 0.3371 0.7657 0.108 Uiso 0.716(3) 1 calc PR E 1
H52B H 0.9652 0.3575 0.7897 0.108 Uiso 0.716(3) 1 calc PR E 1
C521 C 0.8893(4) 0.3948(3) 0.7756(4) 0.122(3) Uani 0.716(3) 1 d PDU E 1
H52C H 0.8912 0.3932 0.8118 0.183 Uiso 0.716(3) 1 calc PR E 1
H52D H 0.8440 0.3965 0.7505 0.183 Uiso 0.716(3) 1 calc PR E 1
H52E H 0.9128 0.4174 0.7722 0.183 Uiso 0.716(3) 1 calc PR E 1
C516 C 1.0010(2) 0.43758(14) 0.66546(17) 0.0464(11) Uani 0.716(3) 1 d PDU E 1
H516 H 1.0206 0.4514 0.6975 0.056 Uiso 0.716(3) 1 calc PR E 1
C518 C 0.9846(2) 0.42799(13) 0.57361(18) 0.0452(12) Uani 0.716(3) 1 d PDU E 1
H518 H 0.9910 0.4361 0.5431 0.054 Uiso 0.716(3) 1 calc PR E 1
C517 C 1.0110(2) 0.44796(14) 0.62102(17) 0.0446(11) Uani 0.716(3) 1 d PDU E 1
O505 O 1.04964(16) 0.47977(11) 0.62773(13) 0.0506(9) Uani 0.716(3) 1 d PDU E 1
C522 C 1.0592(3) 0.49392(16) 0.58327(19) 0.0548(13) Uani 0.716(3) 1 d PDU E 1
H52F H 1.0170 0.5000 0.5544 0.066 Uiso 0.716(3) 1 calc PR E 1
H52G H 1.0814 0.4748 0.5701 0.066 Uiso 0.716(3) 1 calc PR E 1
C523 C 1.1003(3) 0.52918(16) 0.6006(2) 0.0625(16) Uani 0.716(3) 1 d PDU E 1
H52H H 1.0782 0.5478 0.6147 0.075 Uiso 0.716(3) 1 calc PR E 1
H52I H 1.1057 0.5407 0.5697 0.075 Uiso 0.716(3) 1 calc PR E 1
C524 C 1.1673(3) 0.5196(2) 0.6435(2) 0.0677(19) Uani 0.716(3) 1 d PDU E 1
H52J H 1.1924 0.5430 0.6556 0.102 Uiso 0.716(3) 1 calc PR E 1
H52K H 1.1902 0.5025 0.6288 0.102 Uiso 0.716(3) 1 calc PR E 1
H52L H 1.1618 0.5074 0.6735 0.102 Uiso 0.716(3) 1 calc PR E 1
C13E C 0.94111(16) 0.39437(13) 0.5722(3) 0.0503(19) Uani 0.284(3) 1 d PDU E 2
C14E C 0.9176(3) 0.3831(2) 0.6092(3) 0.0533(19) Uani 0.284(3) 1 d PDU E 2
H14E H 0.8894 0.3619 0.6025 0.064 Uiso 0.284(3) 1 calc PR E 2
C15E C 0.9355(4) 0.4030(3) 0.6565(3) 0.0648(19) Uani 0.284(3) 1 d PDU E 2
O04E O 0.9120(5) 0.3907(3) 0.6933(3) 0.085(2) Uani 0.284(3) 1 d PDU E 2
C19E C 0.9482(7) 0.4027(4) 0.7472(3) 0.093(3) Uani 0.284(3) 1 d PDU E 2
H19G H 0.9440 0.4304 0.7499 0.112 Uiso 0.284(3) 1 calc PR E 2
H19H H 0.9946 0.3967 0.7575 0.112 Uiso 0.284(3) 1 calc PR E 2
C20E C 0.9231(7) 0.3827(3) 0.7848(5) 0.103(3) Uani 0.284(3) 1 d PDU E 2
H20K H 0.8752 0.3835 0.7699 0.124 Uiso 0.284(3) 1 calc PR E 2
H20L H 0.9393 0.3960 0.8193 0.124 Uiso 0.284(3) 1 calc PR E 2
C21E C 0.9463(13) 0.3410(4) 0.7930(10) 0.152(8) Uani 0.284(3) 1 d PDU E 2
H21P H 0.9485 0.3320 0.8274 0.228 Uiso 0.284(3) 1 calc PR E 2
H21Q H 0.9893 0.3392 0.7919 0.228 Uiso 0.284(3) 1 calc PR E 2
H21R H 0.9156 0.3252 0.7648 0.228 Uiso 0.284(3) 1 calc PR E 2
C16E C 0.9758(4) 0.4338(3) 0.6654(4) 0.0559(19) Uani 0.284(3) 1 d PDU E 2
H16E H 0.9876 0.4474 0.6977 0.067 Uiso 0.284(3) 1 calc PR E 2
C18E C 0.9815(5) 0.4264(2) 0.5806(3) 0.047(2) Uani 0.284(3) 1 d PDU E 2
H18E H 0.9960 0.4347 0.5542 0.057 Uiso 0.284(3) 1 calc PR E 2
C17E C 0.9996(4) 0.4456(3) 0.6289(3) 0.0503(18) Uani 0.284(3) 1 d PDU E 2
O05E O 1.0396(4) 0.4769(2) 0.6387(3) 0.0570(19) Uani 0.284(3) 1 d PDU E 2
C22E C 1.0578(5) 0.4905(3) 0.5974(4) 0.061(2) Uani 0.284(3) 1 d PDU E 2
H22U H 1.0189 0.4982 0.5663 0.074 Uiso 0.284(3) 1 calc PR E 2
H22V H 1.0806 0.4704 0.5864 0.074 Uiso 0.284(3) 1 calc PR E 2
C23E C 1.1024(6) 0.5243(3) 0.6197(5) 0.071(3) Uani 0.284(3) 1 d PDU E 2
H23I H 1.0791 0.5440 0.6309 0.085 Uiso 0.284(3) 1 calc PR E 2
H23J H 1.1145 0.5352 0.5917 0.085 Uiso 0.284(3) 1 calc PR E 2
C24E C 1.1645(7) 0.5127(6) 0.6676(6) 0.090(5) Uani 0.284(3) 1 d PDU E 2
H24M H 1.1932 0.5347 0.6798 0.135 Uiso 0.284(3) 1 calc PR E 2
H24N H 1.1868 0.4925 0.6569 0.135 Uiso 0.284(3) 1 calc PR E 2
H24O H 1.1528 0.5035 0.6963 0.135 Uiso 0.284(3) 1 calc PR E 2
C604 C 0.94104(13) 0.34397(10) 0.39320(13) 0.0386(8) Uani 1 1 d DU . .
C605 C 0.95427(16) 0.37723(9) 0.42218(14) 0.0378(9) Uani 1 1 d DU . .
H605 H 0.9725 0.3765 0.4598 0.045 Uiso 1 1 calc R . .
C606 C 0.94038(16) 0.41238(10) 0.39515(13) 0.0380(8) Uani 1 1 d DU . .
C607 C 0.91840(17) 0.41322(10) 0.34097(14) 0.0438(9) Uani 1 1 d DU . .
H607 H 0.9095 0.4367 0.3225 0.053 Uiso 1 1 calc R . .
C609 C 0.91839(15) 0.34489(10) 0.33841(12) 0.0368(8) Uani 1 1 d DU . .
H609 H 0.9093 0.3221 0.3185 0.044 Uiso 1 1 calc R . .
C608 C 0.90938(19) 0.37931(10) 0.31360(13) 0.0454(9) Uani 1 1 d DU . .
O603 O 0.88235(13) 0.38061(8) 0.25795(10) 0.0560(7) Uani 1 1 d DU . .
C613 C 0.91915(15) 0.38380(7) 0.23143(12) 0.0349(7) Uani 1 1 d DU F .
C614 C 0.98598(18) 0.38515(10) 0.25174(15) 0.0518(9) Uani 1 1 d DU . .
H614 H 1.0098 0.3869 0.2889 0.062 Uiso 1 1 calc R . .
C615 C 1.01914(18) 0.38399(13) 0.21712(17) 0.0641(11) Uani 1 1 d DU F .
O604 O 1.08462(13) 0.38419(10) 0.24173(13) 0.0803(10) Uani 1 1 d DU . .
C619 C 1.1184(3) 0.3766(5) 0.2074(4) 0.0858(15) Uani 0.400(9) 1 d PDU F 1
H19I H 1.1047 0.3950 0.1779 0.103 Uiso 0.400(9) 1 calc PR F 1
H19J H 1.1075 0.3508 0.1923 0.103 Uiso 0.400(9) 1 calc PR F 1
C620 C 1.1911(4) 0.3797(5) 0.2393(4) 0.0947(16) Uani 0.400(9) 1 d PDU F 1
H20M H 1.2031 0.3649 0.2724 0.114 Uiso 0.400(9) 1 calc PR F 1
H20N H 1.2026 0.4066 0.2491 0.114 Uiso 0.400(9) 1 calc PR F 1
C621 C 1.2297(5) 0.3648(5) 0.2070(5) 0.108(3) Uani 0.400(9) 1 d PDU F 1
H21S H 1.2743 0.3591 0.2312 0.162 Uiso 0.400(9) 1 calc PR F 1
H21T H 1.2302 0.3843 0.1817 0.162 Uiso 0.400(9) 1 calc PR F 1
H21U H 1.2090 0.3418 0.1878 0.162 Uiso 0.400(9) 1 calc PR F 1
C19F C 1.1221(3) 0.3858(3) 0.2098(3) 0.0858(15) Uani 0.600(9) 1 d PDU F 2
H61E H 1.1207 0.4116 0.1952 0.103 Uiso 0.600(9) 1 calc PR F 2
H61F H 1.1051 0.3677 0.1800 0.103 Uiso 0.600(9) 1 calc PR F 2
C20F C 1.1918(3) 0.3754(4) 0.2465(4) 0.0947(16) Uani 0.600(9) 1 d PDU F 2
H62A H 1.1940 0.3482 0.2560 0.114 Uiso 0.600(9) 1 calc PR F 2
H62B H 1.2053 0.3905 0.2795 0.114 Uiso 0.600(9) 1 calc PR F 2
C21F C 1.2377(4) 0.3836(4) 0.2179(4) 0.108(3) Uani 0.600(9) 1 d PDU F 2
H62C H 1.2826 0.3787 0.2422 0.162 Uiso 0.600(9) 1 calc PR F 2
H62D H 1.2333 0.4102 0.2067 0.162 Uiso 0.600(9) 1 calc PR F 2
H62E H 1.2263 0.3671 0.1868 0.162 Uiso 0.600(9) 1 calc PR F 2
C616 C 0.98444(19) 0.38271(13) 0.16233(17) 0.0654(12) Uani 1 1 d DU . .
H616 H 1.0069 0.3830 0.1394 0.078 Uiso 1 1 calc R F .
C618 C 0.88422(18) 0.38081(11) 0.17444(13) 0.0514(9) Uani 1 1 d DU . .
H618 H 0.8383 0.3787 0.1598 0.062 Uiso 1 1 calc R F .
C617 C 0.91743(19) 0.38098(12) 0.14144(14) 0.0584(11) Uani 1 1 d DU F .
O605 O 0.88935(13) 0.38007(9) 0.08720(10) 0.0685(9) Uani 1 1 d DU . .
C622 C 0.8202(3) 0.3742(2) 0.0631(2) 0.0618(11) Uani 0.729(11) 1 d PDU F 1
H22W H 0.7975 0.3947 0.0733 0.074 Uiso 0.729(11) 1 calc PR F 1
H22$ H 0.8088 0.3497 0.0749 0.074 Uiso 0.729(11) 1 calc PR F 1
C623 C 0.8004(3) 0.3740(2) 0.0029(2) 0.0641(16) Uani 0.729(11) 1 d PDU F 1
H23K H 0.8171 0.3510 -0.0081 0.077 Uiso 0.729(11) 1 calc PR F 1
H23L H 0.8180 0.3966 -0.0082 0.077 Uiso 0.729(11) 1 calc PR F 1
C624 C 0.7252(3) 0.3745(3) -0.0222(3) 0.0835(17) Uani 0.729(11) 1 d PDU F 1
H24P H 0.7100 0.3721 -0.0608 0.125 Uiso 0.729(11) 1 calc PR F 1
H24Q H 0.7095 0.3983 -0.0134 0.125 Uiso 0.729(11) 1 calc PR F 1
H24R H 0.7086 0.3532 -0.0083 0.125 Uiso 0.729(11) 1 calc PR F 1
C22F C 0.8202(4) 0.3754(6) 0.0629(4) 0.0618(11) Uani 0.271(11) 1 d PDU F 2
H62F H 0.7991 0.3907 0.0818 0.074 Uiso 0.271(11) 1 calc PR F 2
H62G H 0.8086 0.3485 0.0641 0.074 Uiso 0.271(11) 1 calc PR F 2
C23F C 0.7978(5) 0.3886(6) 0.0053(4) 0.0641(16) Uani 0.271(11) 1 d PDU F 2
H62H H 0.8245 0.3765 -0.0117 0.077 Uiso 0.271(11) 1 calc PR F 2
H62I H 0.8029 0.4164 0.0041 0.077 Uiso 0.271(11) 1 calc PR F 2
C24F C 0.7256(6) 0.3776(8) -0.0245(8) 0.0835(17) Uani 0.271(11) 1 d PDU F 2
H62J H 0.7129 0.3814 -0.0626 0.125 Uiso 0.271(11) 1 calc PR F 2
H62K H 0.6987 0.3934 -0.0121 0.125 Uiso 0.271(11) 1 calc PR F 2
H62L H 0.7197 0.3509 -0.0178 0.125 Uiso 0.271(11) 1 calc PR F 2
K1 K 0.21376(4) 0.74384(2) 0.12682(3) 0.0423(2) Uani 1 1 d U . .
K2 K 0.61248(4) 0.75718(2) 0.48182(3) 0.0482(2) Uani 1 1 d U . .
K3 K 0.67383(6) 0.49975(3) 0.13021(3) 0.0702(3) Uani 1 1 d DU . .
K4 K 0.63997(4) 0.50799(3) 0.49415(3) 0.0516(2) Uani 1 1 d DU . .
O1Z O 0.67636(13) 0.81010(6) 0.54992(10) 0.0598(8) Uani 1 1 d DU . .
N1Z N 0.65451(18) 0.87128(7) 0.55856(16) 0.0556(9) Uani 1 1 d DU . .
C1Z C 0.69204(18) 0.84350(9) 0.55532(13) 0.0473(10) Uani 1 1 d DU . .
H1Z H 0.7340 0.8499 0.5573 0.057 Uiso 1 1 calc R . .
C2Z C 0.6766(3) 0.91037(11) 0.5647(3) 0.109(2) Uani 1 1 d DU . .
H2Z1 H 0.6424 0.9269 0.5665 0.163 Uiso 0.50 1 calc PR . .
H2Z2 H 0.6866 0.9177 0.5344 0.163 Uiso 0.50 1 calc PR . .
H2Z3 H 0.7155 0.9129 0.5974 0.163 Uiso 0.50 1 calc PR . .
H2Z4 H 0.7206 0.9114 0.5657 0.163 Uiso 0.50 1 calc PR . .
H2Z5 H 0.6764 0.9206 0.5978 0.163 Uiso 0.50 1 calc PR . .
H2Z6 H 0.6475 0.9254 0.5348 0.163 Uiso 0.50 1 calc PR . .
C3Z C 0.5915(2) 0.86376(17) 0.5581(3) 0.108(2) Uani 1 1 d DU . .
H3Z1 H 0.5710 0.8877 0.5611 0.162 Uiso 0.50 1 calc PR . .
H3Z2 H 0.5958 0.8474 0.5881 0.162 Uiso 0.50 1 calc PR . .
H3Z3 H 0.5647 0.8511 0.5250 0.162 Uiso 0.50 1 calc PR . .
H3Z4 H 0.5833 0.8364 0.5550 0.162 Uiso 0.50 1 calc PR . .
H3Z5 H 0.5585 0.8767 0.5280 0.162 Uiso 0.50 1 calc PR . .
H3Z6 H 0.5896 0.8730 0.5911 0.162 Uiso 0.50 1 calc PR . .
O1Y O 0.58562(13) 0.73845(8) 0.56845(10) 0.0583(7) Uani 1 1 d DU . .
N1Y N 0.53150(18) 0.76099(11) 0.61602(14) 0.0745(10) Uani 1 1 d DU . .
C1Y C 0.54475(18) 0.75899(11) 0.57296(15) 0.0558(8) Uani 1 1 d DU . .
H1Y H 0.5206 0.7747 0.5438 0.067 Uiso 1 1 calc R . .
C2Y C 0.4873(3) 0.78890(18) 0.6201(3) 0.124(2) Uani 1 1 d DU . .
H2Y1 H 0.4836 0.7863 0.6543 0.186 Uiso 0.50 1 calc PR . .
H2Y2 H 0.4447 0.7852 0.5914 0.186 Uiso 0.50 1 calc PR . .
H2Y3 H 0.5035 0.8143 0.6174 0.186 Uiso 0.50 1 calc PR . .
H2Y4 H 0.4709 0.8043 0.5878 0.186 Uiso 0.50 1 calc PR . .
H2Y5 H 0.5098 0.8053 0.6507 0.186 Uiso 0.50 1 calc PR . .
H2Y6 H 0.4510 0.7762 0.6246 0.186 Uiso 0.50 1 calc PR . .
C3Y C 0.5670(3) 0.73847(16) 0.6623(2) 0.107(2) Uani 1 1 d DU . .
H3Y1 H 0.5508 0.7437 0.6899 0.161 Uiso 0.50 1 calc PR . .
H3Y2 H 0.6131 0.7448 0.6754 0.161 Uiso 0.50 1 calc PR . .
H3Y3 H 0.5610 0.7115 0.6529 0.161 Uiso 0.50 1 calc PR . .
H3Y4 H 0.5992 0.7230 0.6556 0.161 Uiso 0.50 1 calc PR . .
H3Y5 H 0.5368 0.7219 0.6701 0.161 Uiso 0.50 1 calc PR . .
H3Y6 H 0.5889 0.7552 0.6925 0.161 Uiso 0.50 1 calc PR . .
O1X O 0.64545(17) 0.80919(8) 0.42093(12) 0.0799(9) Uani 1 1 d DU . .
N1X N 0.64339(16) 0.87299(9) 0.40701(13) 0.0609(9) Uani 1 1 d DU . .
C1X C 0.6235(2) 0.84137(11) 0.42276(16) 0.0648(10) Uani 1 1 d DU . .
H1X H 0.5905 0.8435 0.4362 0.078 Uiso 1 1 calc R . .
C2X C 0.6922(2) 0.87300(16) 0.3869(2) 0.1004(15) Uani 1 1 d DU . .
H2X1 H 0.6987 0.8989 0.3769 0.151 Uiso 0.50 1 calc PR . .
H2X2 H 0.6793 0.8565 0.3558 0.151 Uiso 0.50 1 calc PR . .
H2X3 H 0.7328 0.8636 0.4142 0.151 Uiso 0.50 1 calc PR . .
H2X4 H 0.7085 0.8472 0.3876 0.151 Uiso 0.50 1 calc PR . .
H2X5 H 0.7279 0.8895 0.4088 0.151 Uiso 0.50 1 calc PR . .
H2X6 H 0.6744 0.8824 0.3504 0.151 Uiso 0.50 1 calc PR . .
C3X C 0.6172(3) 0.90985(13) 0.4135(2) 0.0926(17) Uani 1 1 d DU . .
H3X1 H 0.6351 0.9298 0.3983 0.139 Uiso 0.50 1 calc PR . .
H3X2 H 0.6291 0.9149 0.4512 0.139 Uiso 0.50 1 calc PR . .
H3X3 H 0.5699 0.9095 0.3951 0.139 Uiso 0.50 1 calc PR . .
H3X4 H 0.5876 0.9064 0.4315 0.139 Uiso 0.50 1 calc PR . .
H3X5 H 0.5936 0.9212 0.3786 0.139 Uiso 0.50 1 calc PR . .
H3X6 H 0.6528 0.9266 0.4347 0.139 Uiso 0.50 1 calc PR . .
O1W O 0.73922(13) 0.72836(8) 0.54145(10) 0.0614(7) Uani 1 1 d DU . .
N1W N 0.78191(19) 0.76015(11) 0.49009(14) 0.0743(10) Uani 1 1 d DU . .
C1W C 0.77403(19) 0.75400(13) 0.53441(16) 0.0645(9) Uani 1 1 d DU . .
H1W H 0.7964 0.7702 0.5635 0.077 Uiso 1 1 calc R . .
C2W C 0.8161(3) 0.79325(15) 0.4842(2) 0.1033(18) Uani 1 1 d DU . .
H2W1 H 0.8180 0.7929 0.4492 0.155 Uiso 0.50 1 calc PR . .
H2W2 H 0.8601 0.7932 0.5116 0.155 Uiso 0.50 1 calc PR . .
H2W3 H 0.7932 0.8161 0.4877 0.155 Uiso 0.50 1 calc PR . .
H2W4 H 0.8296 0.8086 0.5165 0.155 Uiso 0.50 1 calc PR . .
H2W5 H 0.7874 0.8083 0.4540 0.155 Uiso 0.50 1 calc PR . .
H2W6 H 0.8543 0.7854 0.4780 0.155 Uiso 0.50 1 calc PR . .
C3W C 0.7489(3) 0.73684(15) 0.44244(18) 0.1006(19) Uani 1 1 d DU . .
H3W1 H 0.7615 0.7455 0.4140 0.151 Uiso 0.50 1 calc PR . .
H3W2 H 0.7019 0.7393 0.4311 0.151 Uiso 0.50 1 calc PR . .
H3W3 H 0.7614 0.7102 0.4506 0.151 Uiso 0.50 1 calc PR . .
H3W4 H 0.7217 0.7179 0.4498 0.151 Uiso 0.50 1 calc PR . .
H3W5 H 0.7813 0.7241 0.4326 0.151 Uiso 0.50 1 calc PR . .
H3W6 H 0.7218 0.7531 0.4132 0.151 Uiso 0.50 1 calc PR . .
O1V O 0.7523(2) 0.52732(16) 0.57167(19) 0.0742(15) Uani 0.627(4) 1 d PDU . 1
N1V N 0.8617(2) 0.52136(16) 0.61937(19) 0.0598(15) Uani 0.627(4) 1 d PDU . 1
C1V C 0.8029(3) 0.52865(17) 0.6145(2) 0.0599(16) Uani 0.627(4) 1 d PDU . 1
H1V H 0.7972 0.5356 0.6457 0.072 Uiso 0.627(4) 1 calc PR . 1
C2V C 0.8724(4) 0.5077(3) 0.5727(3) 0.114(3) Uani 0.627(4) 1 d PDU . 1
H2V1 H 0.9188 0.5035 0.5824 0.170 Uiso 0.3136(19) 1 calc PR . 1
H2V2 H 0.8566 0.5267 0.5445 0.170 Uiso 0.3136(19) 1 calc PR . 1
H2V3 H 0.8488 0.4839 0.5602 0.170 Uiso 0.3136(19) 1 calc PR . 1
H2V4 H 0.8307 0.5060 0.5423 0.170 Uiso 0.3136(19) 1 calc PR . 1
H2V5 H 0.8928 0.4827 0.5802 0.170 Uiso 0.3136(19) 1 calc PR . 1
H2V6 H 0.9007 0.5255 0.5645 0.170 Uiso 0.3136(19) 1 calc PR . 1
C3V C 0.9169(3) 0.52213(19) 0.6675(3) 0.084(2) Uani 0.627(4) 1 d PDU . 1
H3V1 H 0.9559 0.5179 0.6605 0.126 Uiso 0.3136(19) 1 calc PR . 1
H3V2 H 0.9133 0.5022 0.6910 0.126 Uiso 0.3136(19) 1 calc PR . 1
H3V3 H 0.9199 0.5469 0.6845 0.126 Uiso 0.3136(19) 1 calc PR . 1
H3V4 H 0.9035 0.5267 0.6969 0.126 Uiso 0.3136(19) 1 calc PR . 1
H3V5 H 0.9461 0.5424 0.6663 0.126 Uiso 0.3136(19) 1 calc PR . 1
H3V6 H 0.9395 0.4977 0.6728 0.126 Uiso 0.3136(19) 1 calc PR . 1
O1O O 0.7575(4) 0.5374(2) 0.5319(3) 0.079(2) Uani 0.373(4) 1 d PDU . 2
N1O N 0.8433(3) 0.5253(3) 0.6088(3) 0.069(2) Uani 0.373(4) 1 d PDU . 2
C1O C 0.7809(4) 0.5322(3) 0.5800(4) 0.076(2) Uani 0.373(4) 1 d PDU . 2
H1O H 0.7525 0.5331 0.5980 0.091 Uiso 0.373(4) 1 calc PR . 2
C2O C 0.8886(4) 0.5218(4) 0.5832(4) 0.083(3) Uani 0.373(4) 1 d PDU . 2
H2O1 H 0.9311 0.5140 0.6094 0.125 Uiso 0.1864(19) 1 calc PR . 2
H2O2 H 0.8926 0.5462 0.5679 0.125 Uiso 0.1864(19) 1 calc PR . 2
H2O3 H 0.8727 0.5027 0.5551 0.125 Uiso 0.1864(19) 1 calc PR . 2
H2O4 H 0.8666 0.5279 0.5455 0.125 Uiso 0.1864(19) 1 calc PR . 2
H2O5 H 0.9050 0.4957 0.5870 0.125 Uiso 0.1864(19) 1 calc PR . 2
H2O6 H 0.9249 0.5393 0.5998 0.125 Uiso 0.1864(19) 1 calc PR . 2
C3O C 0.8651(6) 0.5177(3) 0.6638(3) 0.075(3) Uani 0.373(4) 1 d PDU . 2
H3O1 H 0.9092 0.5073 0.6768 0.113 Uiso 0.1864(19) 1 calc PR . 2
H3O2 H 0.8361 0.4993 0.6699 0.113 Uiso 0.1864(19) 1 calc PR . 2
H3O3 H 0.8652 0.5413 0.6827 0.113 Uiso 0.1864(19) 1 calc PR . 2
H3O4 H 0.8312 0.5246 0.6761 0.113 Uiso 0.1864(19) 1 calc PR . 2
H3O5 H 0.9042 0.5326 0.6830 0.113 Uiso 0.1864(19) 1 calc PR . 2
H3O6 H 0.8751 0.4907 0.6702 0.113 Uiso 0.1864(19) 1 calc PR . 2
O1U O 0.61735(19) 0.54829(10) 0.04310(15) 0.0590(10) Uani 0.729(3) 1 d PDU . 1
N1U N 0.5767(2) 0.60791(12) 0.01694(16) 0.0581(12) Uani 0.729(3) 1 d PDU . 1
C1U C 0.5963(2) 0.57908(13) 0.0517(2) 0.0558(13) Uani 0.729(3) 1 d PDU . 1
H1U H 0.5939 0.5825 0.0852 0.067 Uiso 0.729(3) 1 calc PR . 1
C2U C 0.5808(3) 0.6061(2) -0.03494(19) 0.0690(17) Uani 0.729(3) 1 d PDU . 1
H2U1 H 0.5651 0.6300 -0.0539 0.104 Uiso 0.3646(14) 1 calc PR . 1
H2U2 H 0.5541 0.5851 -0.0555 0.104 Uiso 0.3646(14) 1 calc PR . 1
H2U3 H 0.6260 0.6021 -0.0301 0.104 Uiso 0.3646(14) 1 calc PR . 1
H2U4 H 0.5983 0.5815 -0.0391 0.104 Uiso 0.3646(14) 1 calc PR . 1
H2U5 H 0.6093 0.6264 -0.0375 0.104 Uiso 0.3646(14) 1 calc PR . 1
H2U6 H 0.5375 0.6094 -0.0629 0.104 Uiso 0.3646(14) 1 calc PR . 1
C3U C 0.5535(3) 0.64210(16) 0.0310(3) 0.079(2) Uani 0.729(3) 1 d PDU . 1
H3U1 H 0.5415 0.6601 0.0014 0.118 Uiso 0.3646(14) 1 calc PR . 1
H3U2 H 0.5876 0.6532 0.0623 0.118 Uiso 0.3646(14) 1 calc PR . 1
H3U3 H 0.5154 0.6365 0.0388 0.118 Uiso 0.3646(14) 1 calc PR . 1
H3U4 H 0.5548 0.6398 0.0669 0.118 Uiso 0.3646(14) 1 calc PR . 1
H3U5 H 0.5088 0.6467 0.0061 0.118 Uiso 0.3646(14) 1 calc PR . 1
H3U6 H 0.5809 0.6633 0.0296 0.118 Uiso 0.3646(14) 1 calc PR . 1
O1N O 0.7184(5) 0.5412(2) 0.0920(4) 0.0659(15) Uani 0.271(3) 1 d PDU . 2
N1N N 0.7221(4) 0.6057(2) 0.0964(3) 0.057(2) Uani 0.271(3) 1 d PDU . 2
C1N C 0.7268(5) 0.5728(2) 0.0742(4) 0.0683(19) Uani 0.271(3) 1 d PDU . 2
H1N H 0.7370 0.5732 0.0438 0.082 Uiso 0.271(3) 1 calc PR . 2
C2N C 0.7057(6) 0.6065(4) 0.1422(4) 0.071(3) Uani 0.271(3) 1 d PDU . 2
H2N1 H 0.7025 0.6329 0.1521 0.106 Uiso 0.1354(14) 1 calc PR . 2
H2N2 H 0.7394 0.5935 0.1718 0.106 Uiso 0.1354(14) 1 calc PR . 2
H2N3 H 0.6640 0.5938 0.1338 0.106 Uiso 0.1354(14) 1 calc PR . 2
H2N4 H 0.7014 0.5806 0.1530 0.106 Uiso 0.1354(14) 1 calc PR . 2
H2N5 H 0.6645 0.6200 0.1333 0.106 Uiso 0.1354(14) 1 calc PR . 2
H2N6 H 0.7399 0.6197 0.1713 0.106 Uiso 0.1354(14) 1 calc PR . 2
C3N C 0.7317(6) 0.6418(3) 0.0756(5) 0.064(3) Uani 0.271(3) 1 d PDU . 2
H3N1 H 0.7244 0.6624 0.0966 0.096 Uiso 0.1354(14) 1 calc PR . 2
H3N2 H 0.7010 0.6443 0.0386 0.096 Uiso 0.1354(14) 1 calc PR . 2
H3N3 H 0.7761 0.6433 0.0774 0.096 Uiso 0.1354(14) 1 calc PR . 2
H3N4 H 0.7432 0.6376 0.0451 0.096 Uiso 0.1354(14) 1 calc PR . 2
H3N5 H 0.7667 0.6557 0.1031 0.096 Uiso 0.1354(14) 1 calc PR . 2
H3N6 H 0.6916 0.6567 0.0644 0.096 Uiso 0.1354(14) 1 calc PR . 2
O1T O 0.7753(2) 0.55087(11) 0.14645(19) 0.0794(12) Uani 0.728(3) 1 d PDU . 1
N1T N 0.7471(2) 0.60996(12) 0.11072(17) 0.0569(12) Uani 0.728(3) 1 d PDU . 1
C1T C 0.7707(3) 0.57532(15) 0.1127(2) 0.0741(15) Uani 0.728(3) 1 d PDU . 1
H1T H 0.7855 0.5686 0.0859 0.089 Uiso 0.728(3) 1 calc PR . 1
C2T C 0.7250(3) 0.6231(2) 0.1506(2) 0.089(2) Uani 0.728(3) 1 d PDU . 1
H2T1 H 0.7107 0.6495 0.1433 0.134 Uiso 0.3642(14) 1 calc PR . 1
H2T2 H 0.7606 0.6214 0.1856 0.134 Uiso 0.3642(14) 1 calc PR . 1
H2T3 H 0.6888 0.6073 0.1499 0.134 Uiso 0.3642(14) 1 calc PR . 1
H2T4 H 0.7294 0.6027 0.1759 0.134 Uiso 0.3642(14) 1 calc PR . 1
H2T5 H 0.6795 0.6307 0.1336 0.134 Uiso 0.3642(14) 1 calc PR . 1
H2T6 H 0.7513 0.6448 0.1693 0.134 Uiso 0.3642(14) 1 calc PR . 1
C3T C 0.7487(3) 0.63856(19) 0.0726(3) 0.0737(18) Uani 0.728(3) 1 d PDU . 1
H3T1 H 0.7313 0.6625 0.0794 0.111 Uiso 0.3642(14) 1 calc PR . 1
H3T2 H 0.7223 0.6300 0.0366 0.111 Uiso 0.3642(14) 1 calc PR . 1
H3T3 H 0.7935 0.6423 0.0763 0.111 Uiso 0.3642(14) 1 calc PR . 1
H3T4 H 0.7668 0.6273 0.0488 0.111 Uiso 0.3642(14) 1 calc PR . 1
H3T5 H 0.7758 0.6599 0.0916 0.111 Uiso 0.3642(14) 1 calc PR . 1
H3T6 H 0.7046 0.6476 0.0519 0.111 Uiso 0.3642(14) 1 calc PR . 1
O1M O 0.5722(5) 0.5369(2) 0.0351(4) 0.080(2) Uani 0.272(3) 1 d PDU . 2
N1M N 0.5530(5) 0.5993(2) 0.0137(3) 0.060(2) Uani 0.272(3) 1 d PDU . 2
C1M C 0.5621(5) 0.5700(2) 0.0465(4) 0.076(3) Uani 0.272(3) 1 d PDU . 2
H1M H 0.5609 0.5745 0.0802 0.091 Uiso 0.272(3) 1 calc PR . 2
C2M C 0.5509(7) 0.5949(4) -0.0397(4) 0.077(4) Uani 0.272(3) 1 d PDU . 2
H2M1 H 0.5412 0.6195 -0.0579 0.115 Uiso 0.1358(14) 1 calc PR . 2
H2M2 H 0.5171 0.5767 -0.0593 0.115 Uiso 0.1358(14) 1 calc PR . 2
H2M3 H 0.5930 0.5858 -0.0378 0.115 Uiso 0.1358(14) 1 calc PR . 2
H2M4 H 0.5596 0.5685 -0.0454 0.115 Uiso 0.1358(14) 1 calc PR . 2
H2M5 H 0.5838 0.6113 -0.0440 0.115 Uiso 0.1358(14) 1 calc PR . 2
H2M6 H 0.5079 0.6021 -0.0655 0.115 Uiso 0.1358(14) 1 calc PR . 2
C3M C 0.5417(7) 0.6367(3) 0.0291(5) 0.057(3) Uani 0.272(3) 1 d PDU . 2
H3M1 H 0.5338 0.6543 -0.0004 0.085 Uiso 0.1358(14) 1 calc PR . 2
H3M2 H 0.5798 0.6450 0.0598 0.085 Uiso 0.1358(14) 1 calc PR . 2
H3M3 H 0.5038 0.6362 0.0384 0.085 Uiso 0.1358(14) 1 calc PR . 2
H3M4 H 0.5445 0.6360 0.0656 0.085 Uiso 0.1358(14) 1 calc PR . 2
H3M5 H 0.4985 0.6453 0.0054 0.085 Uiso 0.1358(14) 1 calc PR . 2
H3M6 H 0.5744 0.6541 0.0268 0.085 Uiso 0.1358(14) 1 calc PR . 2
O1S O 0.17754(15) 0.69112(8) 0.18406(11) 0.0676(8) Uani 1 1 d DU . .
N1S N 0.17405(15) 0.63053(9) 0.20906(13) 0.0525(8) Uani 1 1 d DU . .
C1S C 0.1960(2) 0.65782(11) 0.18874(14) 0.0568(10) Uani 1 1 d DU . .
H1S H 0.2289 0.6516 0.1765 0.068 Uiso 1 1 calc R . .
C2S C 0.1261(2) 0.63937(15) 0.23030(19) 0.0793(13) Uani 1 1 d DU . .
H2S1 H 0.1154 0.6164 0.2452 0.119 Uiso 0.50 1 calc PR . .
H2S2 H 0.0869 0.6492 0.2019 0.119 Uiso 0.50 1 calc PR . .
H2S3 H 0.1434 0.6586 0.2581 0.119 Uiso 0.50 1 calc PR . .
H2S4 H 0.1151 0.6663 0.2250 0.119 Uiso 0.50 1 calc PR . .
H2S5 H 0.1436 0.6336 0.2683 0.119 Uiso 0.50 1 calc PR . .
H2S6 H 0.0870 0.6242 0.2120 0.119 Uiso 0.50 1 calc PR . .
C3S C 0.1948(2) 0.59155(12) 0.2129(2) 0.0785(15) Uani 1 1 d DU . .
H3S1 H 0.1727 0.5767 0.2310 0.118 Uiso 0.50 1 calc PR . .
H3S2 H 0.2417 0.5901 0.2330 0.118 Uiso 0.50 1 calc PR . .
H3S3 H 0.1839 0.5813 0.1773 0.118 Uiso 0.50 1 calc PR . .
H3S4 H 0.2262 0.5887 0.1965 0.118 Uiso 0.50 1 calc PR . .
H3S5 H 0.1572 0.5753 0.1945 0.118 Uiso 0.50 1 calc PR . .
H3S6 H 0.2150 0.5841 0.2502 0.118 Uiso 0.50 1 calc PR . .
O1Q O 0.6158(2) 0.44329(12) 0.06612(18) 0.0585(14) Uani 0.599(4) 1 d PDU . 1
N1Q N 0.6277(3) 0.37922(13) 0.06408(19) 0.0548(17) Uani 0.599(4) 1 d PDU . 1
C1Q C 0.6397(3) 0.41294(15) 0.0869(2) 0.0519(15) Uani 0.599(4) 1 d PDU . 1
H1Q H 0.6696 0.4139 0.1228 0.062 Uiso 0.599(4) 1 calc PR . 1
C2Q C 0.6588(3) 0.34517(17) 0.0923(3) 0.063(2) Uani 0.599(4) 1 d PDU . 1
H2Q1 H 0.6434 0.3232 0.0689 0.095 Uiso 0.299(2) 1 calc PR . 1
H2Q2 H 0.6482 0.3419 0.1234 0.095 Uiso 0.299(2) 1 calc PR . 1
H2Q3 H 0.7059 0.3475 0.1038 0.095 Uiso 0.299(2) 1 calc PR . 1
H2Q4 H 0.6883 0.3518 0.1285 0.095 Uiso 0.299(2) 1 calc PR . 1
H2Q5 H 0.6835 0.3332 0.0740 0.095 Uiso 0.299(2) 1 calc PR . 1
H2Q6 H 0.6258 0.3275 0.0936 0.095 Uiso 0.299(2) 1 calc PR . 1
C3Q C 0.5813(3) 0.37475(18) 0.0096(2) 0.0536(19) Uani 0.599(4) 1 d PDU . 1
H3Q1 H 0.5786 0.3480 -0.0004 0.080 Uiso 0.299(2) 1 calc PR . 1
H3Q2 H 0.5955 0.3897 -0.0139 0.080 Uiso 0.299(2) 1 calc PR . 1
H3Q3 H 0.5386 0.3836 0.0065 0.080 Uiso 0.299(2) 1 calc PR . 1
H3Q4 H 0.5632 0.3995 -0.0048 0.080 Uiso 0.299(2) 1 calc PR . 1
H3Q5 H 0.5463 0.3578 0.0087 0.080 Uiso 0.299(2) 1 calc PR . 1
H3Q6 H 0.6032 0.3639 -0.0117 0.080 Uiso 0.299(2) 1 calc PR . 1
O1P O 0.6234(4) 0.4419(2) 0.0584(3) 0.0557(17) Uani 0.401(4) 1 d PDU . 2
N1P N 0.6215(4) 0.37740(19) 0.0584(3) 0.064(3) Uani 0.401(4) 1 d PDU . 2
C1P C 0.6125(4) 0.41069(19) 0.0348(3) 0.060(2) Uani 0.401(4) 1 d PDU . 2
H1P H 0.5965 0.4110 -0.0027 0.072 Uiso 0.401(4) 1 calc PR . 2
C2P C 0.6449(7) 0.3717(3) 0.1148(3) 0.088(4) Uani 0.401(4) 1 d PDU . 2
H2P1 H 0.6453 0.3445 0.1223 0.132 Uiso 0.201(2) 1 calc PR . 2
H2P2 H 0.6164 0.3848 0.1286 0.132 Uiso 0.201(2) 1 calc PR . 2
H2P3 H 0.6889 0.3818 0.1318 0.132 Uiso 0.201(2) 1 calc PR . 2
H2P4 H 0.6551 0.3962 0.1328 0.132 Uiso 0.201(2) 1 calc PR . 2
H2P5 H 0.6841 0.3560 0.1266 0.132 Uiso 0.201(2) 1 calc PR . 2
H2P6 H 0.6115 0.3589 0.1234 0.132 Uiso 0.201(2) 1 calc PR . 2
C3P C 0.6068(5) 0.3431(2) 0.0256(3) 0.068(3) Uani 0.401(4) 1 d PDU . 2
H3P1 H 0.6139 0.3207 0.0483 0.102 Uiso 0.201(2) 1 calc PR . 2
H3P2 H 0.6351 0.3419 0.0062 0.102 Uiso 0.201(2) 1 calc PR . 2
H3P3 H 0.5614 0.3438 0.0004 0.102 Uiso 0.201(2) 1 calc PR . 2
H3P4 H 0.5931 0.3502 -0.0117 0.102 Uiso 0.201(2) 1 calc PR . 2
H3P5 H 0.5719 0.3291 0.0304 0.102 Uiso 0.201(2) 1 calc PR . 2
H3P6 H 0.6456 0.3272 0.0362 0.102 Uiso 0.201(2) 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'
Fe Fe 0.3463 0.8444 '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
N101 Fe1 N301 113.23(12) . .
N101 Fe1 N201 117.58(12) . .
N301 Fe1 N201 125.29(12) . .
N101 Fe1 N1 83.78(10) . .
N301 Fe1 N1 83.16(12) . .
N201 Fe1 N1 83.39(10) . .
C301 N1 C201 113.6(3) . .
C301 N1 C101 114.1(3) . .
C201 N1 C101 112.6(3) . .
C301 N1 Fe1 105.8(2) . .
C201 N1 Fe1 104.57(19) . .
C101 N1 Fe1 105.04(19) . .
N1 C101 C102 110.9(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 108.5(3) . .
N101 C102 H10A 110.0 . .
C101 C102 H10A 110.0 . .
N101 C102 H10B 110.0 . .
C101 C102 H10B 110.0 . .
H10A C102 H10B 108.4 . .
C103 N101 C102 116.5(3) . .
C103 N101 Fe1 131.3(2) . .
C102 N101 Fe1 109.8(2) . .
C103 O101 K1 129.4(2) . .
O101 C103 N101 126.9(3) . .
O101 C103 C104 116.2(3) . .
N101 C103 C104 116.9(2) . .
N1 C201 C202 111.1(3) . .
N1 C201 H20A 109.4 . .
C202 C201 H20A 109.4 . .
N1 C201 H20B 109.4 . .
C202 C201 H20B 109.4 . .
H20A C201 H20B 108.0 . .
N201 C202 C201 108.1(3) . .
N201 C202 H20C 110.1 . .
C201 C202 H20C 110.1 . .
N201 C202 H20D 110.1 . .
C201 C202 H20D 110.1 . .
H20C C202 H20D 108.4 . .
C203 N201 C202 117.5(3) . .
C203 N201 Fe1 131.8(2) . .
C202 N201 Fe1 109.73(19) . .
C203 O201 K2 136.0(2) . .
O201 C203 N201 127.9(3) . .
O201 C203 C204 119.4(3) . .
N201 C203 C204 112.7(3) . .
N1 C301 C302 111.9(3) . .
N1 C301 H30C 109.2 . .
C302 C301 H30C 109.2 . .
N1 C301 H30D 109.2 . .
C302 C301 H30D 109.2 . .
H30C C301 H30D 107.9 . .
N301 C302 C301 107.6(3) . .
N301 C302 H30A 110.2 . .
C301 C302 H30A 110.2 . .
N301 C302 H30B 110.2 . .
C301 C302 H30B 110.2 . .
H30A C302 H30B 108.5 . .
C303 N301 C302 118.1(3) . .
C303 N301 Fe1 132.8(3) . .
C302 N301 Fe1 108.4(2) . .
O301 C303 N301 126.0(4) . .
O301 C303 C304 117.0(3) . .
N301 C303 C304 116.9(3) . .
N202 Fe2 N302 116.88(12) . .
N202 Fe2 N102 121.60(13) . .
N302 Fe2 N102 117.56(12) . .
N202 Fe2 N2 83.87(11) . .
N302 Fe2 N2 83.27(12) . .
N102 Fe2 N2 82.94(11) . .
C311 N2 C211 112.8(3) . .
C311 N2 C111 114.2(3) . .
C211 N2 C111 112.0(3) . .
C311 N2 Fe2 105.6(2) . .
C211 N2 Fe2 105.51(19) . .
C111 N2 Fe2 105.8(2) . .
N2 C111 C112 110.8(3) . .
N2 C111 H11C 109.5 . .
C112 C111 H11C 109.5 . .
N2 C111 H11D 109.5 . .
C112 C111 H11D 109.5 . .
H11C C111 H11D 108.1 . .
N102 C112 C111 107.2(3) . .
N102 C112 H11E 110.3 . .
C111 C112 H11E 110.3 . .
N102 C112 H11F 110.3 . .
C111 C112 H11F 110.3 . .
H11E C112 H11F 108.5 . .
C110 N102 C112 116.1(3) . .
C110 N102 Fe2 128.5(2) . .
C112 N102 Fe2 112.3(2) . .
O102 C110 N102 127.8(3) . .
O102 C110 C106 119.0(3) . .
N102 C110 C106 113.1(3) . .
N2 C211 C212 110.8(3) . .
N2 C211 H21A 109.5 . .
C212 C211 H21A 109.5 . .
N2 C211 H21B 109.5 . .
C212 C211 H21B 109.5 . .
H21A C211 H21B 108.1 . .
N202 C212 C211 107.0(3) . .
N202 C212 H21C 110.3 . .
C211 C212 H21C 110.3 . .
N202 C212 H21D 110.3 . .
C211 C212 H21D 110.3 . .
H21C C212 H21D 108.6 . .
C210 N202 C212 115.2(3) . .
C210 N202 Fe2 134.1(2) . .
C212 N202 Fe2 108.6(2) . .
C210 O202 K4 131.9(2) . .
O202 C210 N202 125.9(3) . .
O202 C210 C206 118.9(3) . .
N202 C210 C206 115.2(3) . .
N2 C311 C312 110.8(3) . .
N2 C311 H31C 109.5 . .
C312 C311 H31C 109.5 . .
N2 C311 H31D 109.5 . .
C312 C311 H31D 109.5 . .
H31C C311 H31D 108.1 . .
N302 C312 C311 108.8(3) . .
N302 C312 H31E 109.9 . .
C311 C312 H31E 109.9 . .
N302 C312 H31F 109.9 . .
C311 C312 H31F 109.9 . .
H31E C312 H31F 108.3 . .
C310 N302 C312 116.2(3) . .
C310 N302 Fe2 131.8(3) . .
C312 N302 Fe2 109.8(3) . .
C310 O302 K3 144.9(2) . .
O302 C310 N302 126.3(4) . .
O302 C310 C306 117.2(4) . .
N302 C310 C306 116.4(4) . .
C109 C104 C105 119.4(3) . .
C109 C104 C103 120.9(3) . .
C105 C104 C103 119.7(3) . .
C106 C105 C104 120.4(3) . .
C106 C105 H105 119.8 . .
C104 C105 H105 119.8 . .
C105 C106 C107 120.2(3) . .
C105 C106 C110 121.2(3) . .
C107 C106 C110 118.5(3) . .
C108 C107 C106 118.5(3) . .
C108 C107 H107 120.8 . .
C106 C107 H107 120.8 . .
C104 C109 C108 119.9(3) . .
C104 C109 H109 120.1 . .
C108 C109 H109 120.1 . .
C107 C108 O103 120.0(3) . .
C107 C108 C109 121.3(3) . .
O103 C108 C109 118.7(3) . .
C113 O103 C108 117.5(2) . .
O103 C113 C18A 116.2(4) . .
O103 C113 C114 121.5(2) . .
C18A C113 C114 117.3(4) . .
O103 C113 C14A 122.9(3) . .
C18A C113 C14A 120.9(5) . .
C114 C113 C14A 23.6(2) . .
O103 C113 C118 118.8(3) . .
C18A C113 C118 25.3(3) . .
C114 C113 C118 119.6(3) . .
C14A C113 C118 111.8(3) . .
C115 C114 C113 119.4(3) . .
C115 C114 H114 120.3 . .
C113 C114 H114 120.3 . .
O104 C115 C116 123.4(4) . .
O104 C115 C114 115.3(3) . .
C116 C115 C114 121.3(3) . .
C115 O104 C119 118.0(3) . .
O104 C119 C120 107.6(4) . .
O104 C119 H11A 110.2 . .
C120 C119 H11A 110.2 . .
O104 C119 H11B 110.2 . .
C120 C119 H11B 110.2 . .
H11A C119 H11B 108.5 . .
C119 C120 C121 110.7(5) . .
C119 C120 H12A 109.5 . .
C121 C120 H12A 109.5 . .
C119 C120 H12B 109.5 . .
C121 C120 H12B 109.5 . .
H12A C120 H12B 108.1 . .
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 . .
C117 C116 C115 119.4(4) . .
C117 C116 H116 120.3 . .
C115 C116 H116 120.3 . .
C117 C118 C113 119.3(3) . .
C117 C118 H118 120.3 . .
C113 C118 H118 120.3 . .
O105 C117 C116 116.8(4) . .
O105 C117 C118 122.3(3) . .
C116 C117 C118 120.6(3) . .
C117 O105 C122 119.5(3) . .
O105 C122 C123 105.6(4) . .
O105 C122 H12F 110.6 . .
C123 C122 H12F 110.6 . .
O105 C122 H12G 110.6 . .
C123 C122 H12G 110.6 . .
H12F C122 H12G 108.8 . .
C122 C123 C124 110.6(4) . .
C122 C123 H12H 109.5 . .
C124 C123 H12H 109.5 . .
C122 C123 H12I 109.5 . .
C124 C123 H12I 109.5 . .
H12H C123 H12I 108.1 . .
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 118.4(5) . .
C15A C14A H14A 120.8 . .
C113 C14A H14A 120.8 . .
O04A C15A C14A 113.3(6) . .
O04A C15A C16A 124.7(7) . .
C14A C15A C16A 121.5(6) . .
C15A O04A C19A 119.7(7) . .
O04A C19A C20A 108.0(10) . .
O04A C19A H19A 110.1 . .
C20A C19A H19A 110.1 . .
O04A C19A H19B 110.1 . .
C20A C19A H19B 110.1 . .
H19A C19A H19B 108.4 . .
C19A C20A C21A 111.5(10) . .
C19A C20A H20E 109.3 . .
C21A C20A H20E 109.3 . .
C19A C20A H20F 109.3 . .
C21A C20A H20F 109.3 . .
H20E C20A H20F 108.0 . .
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 . .
C17A C16A C15A 119.2(7) . .
C17A C16A H16A 120.4 . .
C15A C16A H16A 120.4 . .
C17A C18A C113 118.7(6) . .
C17A C18A H18A 120.6 . .
C113 C18A H18A 120.6 . .
O05A C17A C16A 119.5(7) . .
O05A C17A C18A 118.3(6) . .
C16A C17A C18A 121.2(6) . .
C17A O05A C22A 120.3(7) . .
O05A C22A C23A 105.0(8) . .
O05A C22A H22A 110.7 . .
C23A C22A H22A 110.7 . .
O05A C22A H22B 110.7 . .
C23A C22A H22B 110.7 . .
H22A C22A H22B 108.8 . .
C22A C23A C24A 110.1(9) . .
C22A C23A H23A 109.6 . .
C24A C23A H23A 109.6 . .
C22A C23A H23B 109.6 . .
C24A C23A H23B 109.6 . .
H23A C23A H23B 108.2 . .
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 120.2(3) . .
C209 C204 C203 119.4(3) . .
C205 C204 C203 120.3(3) . .
C206 C205 C204 119.5(3) . .
C206 C205 H205 120.3 . .
C204 C205 H205 120.3 . .
C207 C206 C205 118.7(3) . .
C207 C206 C210 122.2(3) . .
C205 C206 C210 119.0(3) . .
C208 C207 C206 121.5(3) . .
C208 C207 H207 119.2 . .
C206 C207 H207 119.2 . .
C204 C209 C208 119.3(3) . .
C204 C209 H209 120.4 . .
C208 C209 H209 120.4 . .
C207 C208 O203 118.8(3) . .
C207 C208 C209 120.1(4) . .
O203 C208 C209 121.0(3) . .
C213 O203 C13B 8.8(3) . .
C213 O203 C208 121.9(2) . .
C13B O203 C208 113.8(3) . .
O203 C213 C218 123.4(4) . .
O203 C213 C214 115.9(4) . .
C218 C213 C214 120.7(4) . .
C213 C214 C215 120.4(5) . .
C213 C214 H214 119.8 . .
C215 C214 H214 119.8 . .
O204 C215 C216 125.7(6) . .
O204 C215 C214 115.0(6) . .
C216 C215 C214 119.2(5) . .
C215 O204 C219 120.0(6) . .
O204 C219 C220 106.0(8) . .
O204 C219 H21H 110.5 . .
C220 C219 H21H 110.5 . .
O204 C219 H21I 110.5 . .
C220 C219 H21I 110.5 . .
H21H C219 H21I 108.7 . .
C219 C220 C221 113.6(8) . .
C219 C220 H22C 108.9 . .
C221 C220 H22C 108.9 . .
C219 C220 H22D 108.9 . .
C221 C220 H22D 108.9 . .
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 120.1(6) . .
C215 C216 H216 119.9 . .
C217 C216 H216 119.9 . .
C213 C218 C217 117.3(5) . .
C213 C218 H218 121.4 . .
C217 C218 H218 121.4 . .
O205 C217 C218 124.9(5) . .
O205 C217 C216 113.0(5) . .
C218 C217 C216 122.1(6) . .
C217 O205 C222 117.5(6) . .
O205 C222 C223 103.7(6) . .
O205 C222 H22H 111.0 . .
C223 C222 H22H 111.0 . .
O205 C222 H22I 111.0 . .
C223 C222 H22I 111.0 . .
H22H C222 H22I 109.0 . .
C222 C223 C224 112.3(8) . .
C222 C223 H22J 109.1 . .
C224 C223 H22J 109.1 . .
C222 C223 H22K 109.1 . .
C224 C223 H22K 109.1 . .
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 . .
C18B C13B O203 114.9(4) . .
C18B C13B C14B 120.9(5) . .
O203 C13B C14B 124.1(5) . .
C13B C14B C15B 119.5(6) . .
C13B C14B H14B 120.2 . .
C15B C14B H14B 120.2 . .
O04B C15B C16B 123.9(6) . .
O04B C15B C14B 117.4(6) . .
C16B C15B C14B 118.7(6) . .
C15B O04B C19B 120.5(6) . .
O04B C19B C20B 110.2(7) . .
O04B C19B H19C 109.6 . .
C20B C19B H19C 109.6 . .
O04B C19B H19D 109.6 . .
C20B C19B H19D 109.6 . .
H19C C19B H19D 108.1 . .
C19B C20B C21B 108.8(8) . .
C19B C20B H20G 109.9 . .
C21B C20B H20G 109.9 . .
C19B C20B H20H 109.9 . .
C21B C20B H20H 109.9 . .
H20G C20B H20H 108.3 . .
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 . .
C15B C16B C17B 121.2(7) . .
C15B C16B H16B 119.4 . .
C17B C16B H16B 119.4 . .
C13B C18B C17B 119.2(6) . .
C13B C18B H18B 120.4 . .
C17B C18B H18B 120.4 . .
O05B C17B C16B 120.4(7) . .
O05B C17B C18B 119.2(6) . .
C16B C17B C18B 120.4(7) . .
C17B O05B C22B 116.8(7) . .
O05B C22B C23B 108.1(8) . .
O05B C22B H22O 110.1 . .
C23B C22B H22O 110.1 . .
O05B C22B H22P 110.1 . .
C23B C22B H22P 110.1 . .
H22O C22B H22P 108.4 . .
C22B C23B C24B 106.7(10) . .
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 . .
C309 C304 C305 118.8(3) . .
C309 C304 C303 123.0(3) . .
C305 C304 C303 118.2(3) . .
C306 C305 C304 119.9(3) . .
C306 C305 H305 120.1 . .
C304 C305 H305 120.1 . .
C305 C306 C307 121.8(3) . .
C305 C306 C310 117.9(3) . .
C307 C306 C310 120.2(3) . .
C306 C307 C308 118.0(3) . .
C306 C307 H307 121.0 . .
C308 C307 H307 121.0 . .
C308 C309 C304 120.3(3) . .
C308 C309 H309 119.9 . .
C304 C309 H309 119.9 . .
C309 C308 O303 118.6(3) . .
C309 C308 C307 121.1(3) . .
O303 C308 C307 120.3(3) . .
C313 O303 C13C 9.3(4) . .
C313 O303 C308 117.2(2) . .
C13C O303 C308 119.0(2) . .
O303 C313 C314 124.5(4) . .
O303 C313 C318 116.7(5) . .
C314 C313 C318 118.9(5) . .
C313 C314 C315 120.6(6) . .
C313 C314 H14C 119.7 . .
C315 C314 H14C 119.7 . .
C316 C315 O304 123.6(6) . .
C316 C315 C314 120.5(6) . .
O304 C315 C314 115.9(6) . .
C315 O304 C319 117.0(6) . .
O304 C319 C320 109.8(6) . .
O304 C319 H19E 109.7 . .
C320 C319 H19E 109.7 . .
O304 C319 H19F 109.7 . .
C320 C319 H19F 109.7 . .
H19E C319 H19F 108.2 . .
C319 C320 C321 114.2(7) . .
C319 C320 H20I 108.7 . .
C321 C320 H20I 108.7 . .
C319 C320 H20J 108.7 . .
C321 C320 H20J 108.7 . .
H20I C320 H20J 107.6 . .
C320 C321 H21M 109.5 . .
C320 C321 H21N 109.5 . .
H21M C321 H21N 109.5 . .
C320 C321 H21O 109.5 . .
H21M C321 H21O 109.5 . .
H21N C321 H21O 109.5 . .
C315 C316 C317 119.5(6) . .
C315 C316 H16C 120.3 . .
C317 C316 H16C 120.3 . .
C317 C318 C313 118.3(6) . .
C317 C318 H18C 120.9 . .
C313 C318 H18C 120.9 . .
C316 C317 O305 114.8(6) . .
C316 C317 C318 122.2(6) . .
O305 C317 C318 123.0(6) . .
C317 O305 C322 120.9(5) . .
O305 C322 C323 108.8(6) . .
O305 C322 H22Q 109.9 . .
C323 C322 H22Q 109.9 . .
O305 C322 H22R 109.9 . .
C323 C322 H22R 109.9 . .
H22Q C322 H22R 108.3 . .
C322 C323 C324 114.1(8) . .
C322 C323 H23E 108.7 . .
C324 C323 H23E 108.7 . .
C322 C323 H23F 108.7 . .
C324 C323 H23F 108.7 . .
H23E C323 H23F 107.6 . .
C323 C324 H24G 109.5 . .
C323 C324 H24H 109.5 . .
H24G C324 H24H 109.5 . .
C323 C324 H24I 109.5 . .
H24G C324 H24I 109.5 . .
H24H C324 H24I 109.5 . .
O303 C13C C14C 116.6(5) . .
O303 C13C C18C 123.7(6) . .
C14C C13C C18C 119.7(6) . .
C13C C14C C15C 120.8(7) . .
C13C C14C H314 119.6 . .
C15C C14C H314 119.6 . .
O04C C15C C16C 122.8(7) . .
O04C C15C C14C 119.0(7) . .
C16C C15C C14C 118.3(7) . .
C15C O04C C19C 117.7(8) . .
O04C C19C C20C 110.3(8) . .
O04C C19C H31A 109.6 . .
C20C C19C H31A 109.6 . .
O04C C19C H31B 109.6 . .
C20C C19C H31B 109.6 . .
H31A C19C H31B 108.1 . .
C19C C20C C21C 113.8(10) . .
C19C C20C H32A 108.8 . .
C21C C20C H32A 108.8 . .
C19C C20C H32B 108.8 . .
C21C C20C H32B 108.8 . .
H32A C20C H32B 107.7 . .
C20C C21C H32C 109.5 . .
C20C C21C H32D 109.5 . .
H32C C21C H32D 109.5 . .
C20C C21C H32E 109.5 . .
H32C C21C H32E 109.5 . .
H32D C21C H32E 109.5 . .
C17C C16C C15C 121.8(7) . .
C17C C16C H316 119.1 . .
C15C C16C H316 119.1 . .
C17C C18C C13C 118.8(7) . .
C17C C18C H318 120.6 . .
C13C C18C H318 120.6 . .
C16C C17C O05C 115.0(6) . .
C16C C17C C18C 120.4(7) . .
O05C C17C C18C 124.1(7) . .
C17C O05C C22C 116.6(6) . .
O05C C22C C23C 105.0(8) . .
O05C C22C H32F 110.8 . .
C23C C22C H32F 110.8 . .
O05C C22C H32G 110.8 . .
C23C C22C H32G 110.8 . .
H32F C22C H32G 108.8 . .
C24C C23C C22C 112.6(8) . .
C24C C23C H32H 109.1 . .
C22C C23C H32H 109.1 . .
C24C C23C H32I 109.1 . .
C22C C23C H32I 109.1 . .
H32H C23C H32I 107.8 . .
C23C C24C H32J 109.5 . .
C23C C24C H32K 109.5 . .
H32J C24C H32K 109.5 . .
C23C C24C H32L 109.5 . .
H32J C24C H32L 109.5 . .
H32K C24C H32L 109.5 . .
N501 Fe3 N401 121.29(12) . .
N501 Fe3 N601 118.04(12) . .
N401 Fe3 N601 116.83(12) . .
N501 Fe3 N3 83.89(12) . .
N401 Fe3 N3 83.87(11) . .
N601 Fe3 N3 82.59(11) . .
C601 N3 C401 111.6(3) . .
C601 N3 C501 113.2(3) . .
C401 N3 C501 111.9(3) . .
C601 N3 Fe3 107.5(2) . .
C401 N3 Fe3 105.64(19) . .
C501 N3 Fe3 106.5(2) . .
N3 C401 C402 109.6(3) . .
N3 C401 H40C 109.7 . .
C402 C401 H40C 109.7 . .
N3 C401 H40D 109.7 . .
C402 C401 H40D 109.7 . .
H40C C401 H40D 108.2 . .
N401 C402 C401 106.7(3) . .
N401 C402 H40A 110.4 . .
C401 C402 H40A 110.4 . .
N401 C402 H40B 110.4 . .
C401 C402 H40B 110.4 . .
H40A C402 H40B 108.6 . .
C403 N401 C402 116.8(3) . .
C403 N401 Fe3 132.9(2) . .
C402 N401 Fe3 109.54(19) . .
C403 O401 K1 140.5(2) . 3_545
O401 C403 N401 126.9(3) . .
O401 C403 C404 119.0(3) . .
N401 C403 C404 114.1(3) . .
N3 C501 C502 108.5(3) . .
N3 C501 H50C 110.0 . .
C502 C501 H50C 110.0 . .
N3 C501 H50D 110.0 . .
C502 C501 H50D 110.0 . .
H50C C501 H50D 108.4 . .
N501 C502 C501 110.7(3) . .
N501 C502 H50A 109.5 . .
C501 C502 H50A 109.5 . .
N501 C502 H50B 109.5 . .
C501 C502 H50B 109.5 . .
H50A C502 H50B 108.1 . .
C503 N501 C502 117.9(3) . .
C503 N501 Fe3 132.5(3) . .
C502 N501 Fe3 107.1(3) . .
O501 C503 N501 127.9(4) . .
O501 C503 C504 116.0(3) . .
N501 C503 C504 116.0(3) . .
N3 C601 C602 109.5(3) . .
N3 C601 H60C 109.8 . .
C602 C601 H60C 109.8 . .
N3 C601 H60D 109.8 . .
C602 C601 H60D 109.8 . .
H60C C601 H60D 108.2 . .
N601 C602 C601 107.8(3) . .
N601 C602 H60A 110.2 . .
C601 C602 H60A 110.2 . .
N601 C602 H60B 110.2 . .
C601 C602 H60B 110.2 . .
H60A C602 H60B 108.5 . .
C603 N601 C602 116.0(3) . .
C603 N601 Fe3 132.3(2) . .
C602 N601 Fe3 110.5(2) . .
C603 O601 K2 138.8(2) . 3_545
O601 C603 N601 126.6(3) . .
O601 C603 C604 117.8(3) . .
N601 C603 C604 115.6(3) . .
N402 Fe4 N602 118.99(13) . .
N402 Fe4 N502 118.19(12) . .
N602 Fe4 N502 119.10(13) . .
N402 Fe4 N4 84.38(11) . .
N602 Fe4 N4 82.64(11) . .
N502 Fe4 N4 83.69(12) . .
C511 N4 C611 113.7(3) . .
C511 N4 C411 112.9(3) . .
C611 N4 C411 112.8(3) . .
C511 N4 Fe4 105.2(2) . .
C611 N4 Fe4 106.9(2) . .
C411 N4 Fe4 104.35(19) . .
N402 C412 C411 109.6(3) . .
N402 C412 H41C 109.7 . .
C411 C412 H41C 109.7 . .
N402 C412 H41D 109.7 . .
C411 C412 H41D 109.7 . .
H41C C412 H41D 108.2 . .
N4 C411 C412 110.8(3) . .
N4 C411 H41E 109.5 . .
C412 C411 H41E 109.5 . .
N4 C411 H41F 109.5 . .
C412 C411 H41F 109.5 . .
H41E C411 H41F 108.1 . .
C410 N402 C412 116.3(3) . .
C410 N402 Fe4 134.0(2) . .
C412 N402 Fe4 108.2(2) . .
C410 O402 K3 134.5(2) . .
O402 C410 N402 126.6(3) . .
O402 C410 C406 118.1(3) . .
N402 C410 C406 115.1(3) . .
N4 C511 C512 111.9(3) . .
N4 C511 H51A 109.2 . .
C512 C511 H51A 109.2 . .
N4 C511 H51B 109.2 . .
C512 C511 H51B 109.2 . .
H51A C511 H51B 107.9 . .
N502 C512 C511 108.6(3) . .
N502 C512 H51C 110.0 . .
C511 C512 H51C 110.0 . .
N502 C512 H51D 110.0 . .
C511 C512 H51D 110.0 . .
H51C C512 H51D 108.4 . .
C510 N502 C512 116.0(3) . .
C510 N502 Fe4 134.7(3) . .
C512 N502 Fe4 108.4(2) . .
C510 O502 K4 137.6(2) . .
O502 C510 N502 126.1(3) . .
O502 C510 C506 120.0(3) . .
N502 C510 C506 113.9(3) . .
N4 C611 C612 109.5(3) . .
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 108.0(3) . .
N602 C612 H61C 110.1 . .
C611 C612 H61C 110.1 . .
N602 C612 H61D 110.1 . .
C611 C612 H61D 110.1 . .
H61C C612 H61D 108.4 . .
C610 N602 C612 117.7(3) . .
C610 N602 Fe4 129.9(2) . .
C612 N602 Fe4 110.2(2) . .
O602 C610 N602 126.1(3) . .
O602 C610 C606 119.6(3) . .
N602 C610 C606 114.3(3) . .
C405 C404 C409 119.2(3) . .
C405 C404 C403 120.8(3) . .
C409 C404 C403 120.0(3) . .
C404 C405 C406 120.5(4) . .
C404 C405 H405 119.8 . .
C406 C405 H405 119.8 . .
C407 C406 C405 120.7(3) . .
C407 C406 C410 121.3(3) . .
C405 C406 C410 118.0(3) . .
C406 C407 C408 119.1(3) . .
C406 C407 H407 120.4 . .
C408 C407 H407 120.4 . .
C408 C409 C404 119.6(3) . .
C408 C409 H409 120.2 . .
C404 C409 H409 120.2 . .
O403 C408 C409 120.0(3) . .
O403 C408 C407 119.7(3) . .
C409 C408 C407 120.4(3) . .
C413 O403 C408 119.2(3) . .
O403 C413 C414 119.1(3) . .
O403 C413 C418 121.1(3) . .
C414 C413 C418 119.7(3) . .
C413 C414 C415 120.8(3) . .
C413 C414 H414 119.6 . .
C415 C414 H414 119.6 . .
O404 C415 C416 115.7(3) . .
O404 C415 C414 124.3(3) . .
C416 C415 C414 120.0(4) . .
C415 O404 C419 119.1(3) . .
O404 C419 C420 107.0(4) . .
O404 C419 H41A 110.3 . .
C420 C419 H41A 110.3 . .
O404 C419 H41B 110.3 . .
C420 C419 H41B 110.3 . .
H41A C419 H41B 108.6 . .
C421 C420 C419 111.7(5) . .
C421 C420 H42A 109.3 . .
C419 C420 H42A 109.3 . .
C421 C420 H42B 109.3 . .
C419 C420 H42B 109.3 . .
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 . .
C417 C416 C415 119.9(3) . .
C417 C416 H416 120.0 . .
C415 C416 H416 120.0 . .
C417 C418 C413 118.4(4) . .
C417 C418 H418 120.8 . .
C413 C418 H418 120.8 . .
C416 C417 O405 120.4(3) . .
C416 C417 C418 121.1(3) . .
O405 C417 C418 118.3(4) . .
C417 O405 C22D 123.1(4) . .
C417 O405 C422 119.7(5) . .
C22D O405 C422 116.7(5) . .
O405 C422 C423 106.2(7) . .
O405 C422 H22S 110.5 . .
C423 C422 H22S 110.5 . .
O405 C422 H22T 110.5 . .
C423 C422 H22T 110.5 . .
H22S C422 H22T 108.7 . .
C422 C423 C424 109.3(8) . .
C422 C423 H23G 109.8 . .
C424 C423 H23G 109.8 . .
C422 C423 H23H 109.8 . .
C424 C423 H23H 109.8 . .
H23G C423 H23H 108.3 . .
C423 C424 H24J 109.5 . .
C423 C424 H24K 109.5 . .
H24J C424 H24K 109.5 . .
C423 C424 H24L 109.5 . .
H24J C424 H24L 109.5 . .
H24K C424 H24L 109.5 . .
O405 C22D C23D 114.1(8) . .
O405 C22D H42F 108.7 . .
C23D C22D H42F 108.7 . .
O405 C22D H42G 108.7 . .
C23D C22D H42G 108.7 . .
H42F C22D H42G 107.6 . .
C24D C23D C22D 110.4(9) . .
C24D C23D H42H 109.6 . .
C22D C23D H42H 109.6 . .
C24D C23D H42I 109.6 . .
C22D C23D H42I 109.6 . .
H42H C23D H42I 108.1 . .
C23D C24D H42J 109.5 . .
C23D C24D H42K 109.5 . .
H42J C24D H42K 109.5 . .
C23D C24D H42L 109.5 . .
H42J C24D H42L 109.5 . .
H42K C24D H42L 109.5 . .
C509 C504 C505 120.0(3) . .
C509 C504 C503 120.5(3) . .
C505 C504 C503 119.5(3) . .
C506 C505 C504 119.4(3) . .
C506 C505 H505 120.3 . .
C504 C505 H505 120.3 . .
C505 C506 C507 119.7(3) . .
C505 C506 C510 120.1(3) . .
C507 C506 C510 120.2(3) . .
C508 C507 C506 118.9(3) . .
C508 C507 H507 120.6 . .
C506 C507 H507 120.6 . .
C504 C509 C508 119.6(3) . .
C504 C509 H509 120.2 . .
C508 C509 H509 120.2 . .
C507 C508 C509 122.3(3) . .
C507 C508 O503 120.8(3) . .
C509 C508 O503 116.9(3) . .
C513 O503 C13E 5.1(2) . .
C513 O503 C508 119.9(2) . .
C13E O503 C508 115.0(3) . .
O503 C513 C514 125.4(4) . .
O503 C513 C518 116.3(4) . .
C514 C513 C518 118.3(4) . .
C513 C514 C515 121.5(5) . .
C513 C514 H514 119.3 . .
C515 C514 H514 119.3 . .
C516 C515 O504 117.0(4) . .
C516 C515 C514 120.8(5) . .
O504 C515 C514 121.9(5) . .
C515 O504 C519 118.2(4) . .
O504 C519 C520 106.5(5) . .
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 107.8(6) . .
C521 C520 H52A 110.1 . .
C519 C520 H52A 110.1 . .
C521 C520 H52B 110.1 . .
C519 C520 H52B 110.1 . .
H52A C520 H52B 108.5 . .
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 119.0(4) . .
C515 C516 H516 120.5 . .
C517 C516 H516 120.5 . .
C517 C518 C513 117.7(4) . .
C517 C518 H518 121.1 . .
C513 C518 H518 121.1 . .
C516 C517 O505 114.2(4) . .
C516 C517 C518 122.5(5) . .
O505 C517 C518 123.2(4) . .
C517 O505 C522 118.2(4) . .
O505 C522 C523 107.5(4) . .
O505 C522 H52F 110.2 . .
C523 C522 H52F 110.2 . .
O505 C522 H52G 110.2 . .
C523 C522 H52G 110.2 . .
H52F C522 H52G 108.5 . .
C522 C523 C524 110.6(5) . .
C522 C523 H52H 109.5 . .
C524 C523 H52H 109.5 . .
C522 C523 H52I 109.5 . .
C524 C523 H52I 109.5 . .
H52H C523 H52I 108.1 . .
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 . .
O503 C13E C14E 118.8(5) . .
O503 C13E C18E 119.7(6) . .
C14E C13E C18E 121.4(7) . .
C13E C14E C15E 119.3(8) . .
C13E C14E H14E 120.3 . .
C15E C14E H14E 120.3 . .
C16E C15E O04E 122.2(8) . .
C16E C15E C14E 119.5(8) . .
O04E C15E C14E 118.2(8) . .
C15E O04E C19E 115.9(9) . .
O04E C19E C20E 110.5(10) . .
O04E C19E H19G 109.6 . .
C20E C19E H19G 109.6 . .
O04E C19E H19H 109.6 . .
C20E C19E H19H 109.6 . .
H19G C19E H19H 108.1 . .
C19E C20E C21E 110.2(14) . .
C19E C20E H20K 109.6 . .
C21E C20E H20K 109.6 . .
C19E C20E H20L 109.6 . .
C21E C20E H20L 109.6 . .
H20K C20E H20L 108.1 . .
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 . .
C17E C16E C15E 122.0(8) . .
C17E C16E H16E 119.0 . .
C15E C16E H16E 119.0 . .
C17E C18E C13E 118.1(8) . .
C17E C18E H18E 121.0 . .
C13E C18E H18E 121.0 . .
C16E C17E O05E 120.7(8) . .
C16E C17E C18E 119.6(8) . .
O05E C17E C18E 119.7(8) . .
C17E O05E C22E 118.7(8) . .
O05E C22E C23E 107.0(9) . .
O05E C22E H22U 110.3 . .
C23E C22E H22U 110.3 . .
O05E C22E H22V 110.3 . .
C23E C22E H22V 110.3 . .
H22U C22E H22V 108.6 . .
C22E C23E C24E 111.3(10) . .
C22E C23E H23I 109.4 . .
C24E C23E H23I 109.4 . .
C22E C23E H23J 109.4 . .
C24E C23E H23J 109.4 . .
H23I C23E H23J 108.0 . .
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 . .
C605 C604 C609 120.6(3) . .
C605 C604 C603 118.3(3) . .
C609 C604 C603 121.0(3) . .
C604 C605 C606 119.3(3) . .
C604 C605 H605 120.4 . .
C606 C605 H605 120.4 . .
C607 C606 C605 119.9(3) . .
C607 C606 C610 120.9(3) . .
C605 C606 C610 119.1(3) . .
C606 C607 C608 118.9(3) . .
C606 C607 H607 120.5 . .
C608 C607 H607 120.5 . .
C608 C609 C604 118.7(3) . .
C608 C609 H609 120.6 . .
C604 C609 H609 120.6 . .
C609 C608 C607 122.4(3) . .
C609 C608 O603 119.1(3) . .
C607 C608 O603 118.0(3) . .
C613 O603 C608 120.9(3) . .
O603 C613 C614 127.2(3) . .
O603 C613 C618 113.8(3) . .
C614 C613 C618 118.5(3) . .
C613 C614 C615 120.1(3) . .
C613 C614 H614 119.9 . .
C615 C614 H614 119.9 . .
O604 C615 C616 124.9(4) . .
O604 C615 C614 114.7(4) . .
C616 C615 C614 120.4(4) . .
C615 O604 C19F 118.5(4) . .
C615 O604 C619 114.7(4) . .
C19F O604 C619 13.4(9) . .
O604 C619 C620 109.2(7) . .
O604 C619 H19I 109.8 . .
C620 C619 H19I 109.8 . .
O604 C619 H19J 109.8 . .
C620 C619 H19J 109.8 . .
H19I C619 H19J 108.3 . .
C619 C620 C621 111.0(9) . .
C619 C620 H20M 109.4 . .
C621 C620 H20M 109.4 . .
C619 C620 H20N 109.4 . .
C621 C620 H20N 109.4 . .
H20M C620 H20N 108.0 . .
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 106.2(6) . .
O604 C19F H61E 110.5 . .
C20F C19F H61E 110.5 . .
O604 C19F H61F 110.5 . .
C20F C19F H61F 110.5 . .
H61E C19F H61F 108.7 . .
C19F C20F C21F 109.3(7) . .
C19F C20F H62A 109.8 . .
C21F C20F H62A 109.8 . .
C19F C20F H62B 109.8 . .
C21F C20F H62B 109.8 . .
H62A C20F H62B 108.3 . .
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 . .
C617 C616 C615 120.1(4) . .
C617 C616 H616 119.9 . .
C615 C616 H616 119.9 . .
C617 C618 C613 120.3(3) . .
C617 C618 H618 119.8 . .
C613 C618 H618 119.8 . .
O605 C617 C618 125.3(3) . .
O605 C617 C616 114.2(4) . .
C618 C617 C616 120.5(3) . .
C617 O605 C22F 117.3(5) . .
C617 O605 C622 116.9(4) . .
C22F O605 C622 1.7(10) . .
O605 C622 C623 107.3(5) . .
O605 C622 H22W 110.3 . .
C623 C622 H22W 110.3 . .
O605 C622 H22$ 110.3 . .
C623 C622 H22$ 110.3 . .
H22W C622 H22$ 108.5 . .
C622 C623 C624 106.3(5) . .
C622 C623 H23K 110.5 . .
C624 C623 H23K 110.5 . .
C622 C623 H23L 110.5 . .
C624 C623 H23L 110.5 . .
H23K C623 H23L 108.7 . .
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 107.5(9) . .
O605 C22F H62F 110.2 . .
C23F C22F H62F 110.2 . .
O605 C22F H62G 110.2 . .
C23F C22F H62G 110.2 . .
H62F C22F H62G 108.5 . .
C22F C23F C24F 108.6(11) . .
C22F C23F H62H 110.0 . .
C24F C23F H62H 110.0 . .
C22F C23F H62I 110.0 . .
C24F C23F H62I 110.0 . .
H62H C23F H62I 108.4 . .
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 111.67(7) 3_455 .
O401 K1 O1Z 178.13(8) 3_455 4_464
O101 K1 O1Z 70.19(8) . 4_464
O401 K1 O1Y 101.16(8) 3_455 4_464
O101 K1 O1Y 146.94(8) . 4_464
O1Z K1 O1Y 77.01(8) 4_464 4_464
O401 K1 O1S 96.13(9) 3_455 .
O101 K1 O1S 82.44(9) . .
O1Z K1 O1S 84.30(9) 4_464 .
O1Y K1 O1S 90.56(9) 4_464 .
O401 K1 O1W 107.28(8) 3_455 4_464
O101 K1 O1W 87.10(9) . 4_464
O1Z K1 O1W 72.36(9) 4_464 4_464
O1Y K1 O1W 86.82(9) 4_464 4_464
O1S K1 O1W 156.51(9) . 4_464
O401 K1 C1W 119.28(10) 3_455 4_464
O101 K1 C1W 66.18(10) . 4_464
O1Z K1 C1W 61.01(10) 4_464 4_464
O1Y K1 C1W 101.36(9) 4_464 4_464
O1S K1 C1W 138.89(11) . 4_464
O1W K1 C1W 21.74(9) 4_464 4_464
O401 K1 C1Y 105.86(9) 3_455 4_464
O101 K1 C1Y 136.83(8) . 4_464
O1Z K1 C1Y 72.52(9) 4_464 4_464
O1Y K1 C1Y 17.95(8) 4_464 4_464
O1S K1 C1Y 72.93(9) . 4_464
O1W K1 C1Y 101.65(9) 4_464 4_464
C1W K1 C1Y 112.34(10) 4_464 4_464
O401 K1 K2 133.47(6) 3_455 4_464
O101 K1 K2 106.80(6) . 4_464
O1Z K1 K2 44.89(5) 4_464 4_464
O1Y K1 K2 47.45(7) 4_464 4_464
O1S K1 K2 114.21(6) . 4_464
O1W K1 K2 49.35(6) 4_464 4_464
C1W K1 K2 56.16(7) 4_464 4_464
C1Y K1 K2 56.18(7) 4_464 4_464
O201 K2 O1Z 172.95(11) . .
O201 K2 O601 99.35(8) . 3_455
O1Z K2 O601 85.50(8) . 3_455
O201 K2 O1Y 107.07(9) . .
O1Z K2 O1Y 78.46(9) . .
O601 K2 O1Y 83.30(9) 3_455 .
O201 K2 O1X 99.38(9) . .
O1Z K2 O1X 76.05(9) . .
O601 K2 O1X 82.76(10) 3_455 .
O1Y K2 O1X 151.74(9) . .
O201 K2 O1W 102.88(8) . .
O1Z K2 O1W 72.80(8) . .
O601 K2 O1W 157.30(8) 3_455 .
O1Y K2 O1W 85.82(8) . .
O1X K2 O1W 98.00(10) . .
O201 K2 C1W 112.62(10) . .
O1Z K2 C1W 61.40(10) . .
O601 K2 C1W 144.48(10) 3_455 .
O1Y K2 C1W 100.89(9) . .
O1X K2 C1W 77.30(11) . .
O1W K2 C1W 21.74(9) . .
O201 K2 C1Y 111.73(9) . .
O1Z K2 C1Y 74.94(10) . .
O601 K2 C1Y 64.31(9) 3_455 .
O1Y K2 C1Y 19.27(8) . .
O1X K2 C1Y 137.23(10) . .
O1W K2 C1Y 102.60(9) . .
C1W K2 C1Y 114.02(10) . .
O201 K2 C1X 110.69(9) . .
O1Z K2 C1X 66.55(9) . .
O601 K2 C1X 65.72(11) 3_455 .
O1Y K2 C1X 134.03(10) . .
O1X K2 C1X 19.64(11) . .
O1W K2 C1X 109.75(10) . .
C1W K2 C1X 88.01(11) . .
C1Y K2 C1X 117.81(11) . .
O201 K2 K1 134.15(6) . 4_565
O1Z K2 K1 46.81(6) . 4_565
O601 K2 K1 111.35(6) 3_455 4_565
O1Y K2 K1 47.46(6) . 4_565
O1X K2 K1 117.10(7) . 4_565
O1W K2 K1 48.17(6) . 4_565
C1W K2 K1 55.66(8) . 4_565
C1Y K2 K1 58.36(6) . 4_565
C1X K2 K1 112.66(7) . 4_565
O1N K3 O302 103.3(2) . .
O1N K3 O402 124.1(2) . .
O302 K3 O402 103.33(9) . .
O1N K3 O1Q 111.9(3) . .
O302 K3 O1Q 126.14(15) . .
O402 K3 O1Q 89.51(11) . .
O1N K3 O1P 106.3(3) . .
O302 K3 O1P 132.1(2) . .
O402 K3 O1P 90.28(16) . .
O1Q K3 O1P 6.5(3) . .
O1N K3 O1T 34.2(2) . .
O302 K3 O1T 92.15(12) . .
O402 K3 O1T 96.97(11) . .
O1Q K3 O1T 138.55(17) . .
O1P K3 O1T 132.1(2) . .
O1N K3 O1U 48.7(2) . .
O302 K3 O1U 86.58(11) . .
O402 K3 O1U 169.49(12) . .
O1Q K3 O1U 87.35(12) . .
O1P K3 O1U 85.49(17) . .
O1T K3 O1U 78.94(12) . .
O1N K3 O1V 59.3(3) . 2_564
O302 K3 O1V 162.08(13) . 2_564
O402 K3 O1V 85.27(12) . 2_564
O1Q K3 O1V 68.81(16) . 2_564
O1P K3 O1V 62.5(2) . 2_564
O1T K3 O1V 71.00(15) . 2_564
O1U K3 O1V 84.24(13) . 2_564
O1N K3 O1M 68.7(3) . .
O302 K3 O1M 81.6(2) . .
O402 K3 O1M 163.54(19) . .
O1Q K3 O1M 75.17(19) . .
O1P K3 O1M 75.2(2) . .
O1T K3 O1M 98.5(2) . .
O1U K3 O1M 20.0(2) . .
O1V K3 O1M 94.5(3) 2_564 .
O1N K3 C1V 63.6(3) . 2_564
O302 K3 C1V 148.57(12) . 2_564
O402 K3 C1V 68.10(13) . 2_564
O1Q K3 C1V 84.85(16) . 2_564
O1P K3 C1V 79.2(2) . 2_564
O1T K3 C1V 60.52(14) . 2_564
O1U K3 C1V 101.61(15) . 2_564
O1V K3 C1V 23.05(13) 2_564 2_564
O1M K3 C1V 115.4(3) . 2_564
O1N K3 C1Q 121.6(3) . .
O302 K3 C1Q 130.89(14) . .
O402 K3 C1Q 68.77(11) . .
O1Q K3 C1Q 20.82(12) . .
O1P K3 C1Q 21.97(18) . .
O1T K3 C1Q 136.18(15) . .
O1U K3 C1Q 107.45(12) . .
O1V K3 C1Q 66.79(15) 2_564 .
O1M K3 C1Q 95.98(19) . .
C1V K3 C1Q 75.89(15) 2_564 .
O1N K3 C1O 60.7(3) . 2_564
O302 K3 C1O 159.60(17) . 2_564
O402 K3 C1O 78.90(17) . 2_564
O1Q K3 C1O 73.81(19) . 2_564
O1P K3 C1O 67.7(2) . 2_564
O1T K3 C1O 67.49(18) . 2_564
O1U K3 C1O 90.59(18) . 2_564
O1V K3 C1O 7.96(16) 2_564 2_564
O1M K3 C1O 102.0(3) . 2_564
C1V K3 C1O 15.11(16) 2_564 2_564
C1Q K3 C1O 69.12(19) . 2_564
O1U K4 O202 133.61(11) 2_565 .
O1U K4 O1P 93.41(19) 2_565 2_565
O202 K4 O1P 85.16(16) . 2_565
O1U K4 O1O 118.27(18) 2_565 .
O202 K4 O1O 107.42(18) . .
O1P K4 O1O 81.7(3) 2_565 .
O1U K4 O502 84.08(12) 2_565 .
O202 K4 O502 103.80(8) . .
O1P K4 O502 169.72(17) 2_565 .
O1O K4 O502 90.7(2) . .
O1U K4 O1V 95.73(14) 2_565 .
O202 K4 O1V 125.79(13) . .
O1P K4 O1V 68.4(2) 2_565 .
O1O K4 O1V 26.1(2) . .
O502 K4 O1V 101.89(13) . .
O1U K4 O1M 22.2(2) 2_565 2_565
O202 K4 O1M 113.3(2) . 2_565
O1P K4 O1M 82.2(3) 2_565 2_565
O1O K4 O1M 134.5(3) . 2_565
O502 K4 O1M 98.5(2) . 2_565
O1V K4 O1M 108.9(2) . 2_565
O1U K4 O1Q 88.39(14) 2_565 2_565
O202 K4 O1Q 87.34(11) . 2_565
O1P K4 O1Q 5.3(2) 2_565 2_565
O1O K4 O1Q 85.6(2) . 2_565
O502 K4 O1Q 168.86(11) . 2_565
O1V K4 O1Q 70.65(15) . 2_565
O1M K4 O1Q 76.9(2) 2_565 2_565
O1U K4 O1N 43.28(19) 2_565 2_565
O202 K4 O1N 173.0(2) . 2_565
O1P K4 O1N 88.7(2) 2_565 2_565
O1O K4 O1N 75.0(2) . 2_565
O502 K4 O1N 82.64(19) . 2_565
O1V K4 O1N 54.31(19) . 2_565
O1M K4 O1N 62.3(3) 2_565 2_565
O1Q K4 O1N 86.2(2) 2_565 2_565
O1U K4 C1P 113.80(19) 2_565 2_565
O202 K4 C1P 65.93(15) . 2_565
O1P K4 C1P 21.7(2) 2_565 2_565
O1O K4 C1P 79.2(2) . 2_565
O502 K4 C1P 161.99(18) . 2_565
O1V K4 C1P 75.29(18) . 2_565
O1M K4 C1P 99.2(3) 2_565 2_565
O1Q K4 C1P 26.09(19) 2_565 2_565
O1N K4 C1P 108.6(2) 2_565 2_565
O1U K4 C1O 99.3(2) 2_565 .
O202 K4 C1O 123.66(18) . .
O1P K4 C1O 71.9(3) 2_565 .
O1O K4 C1O 21.3(2) . .
O502 K4 C1O 98.7(2) . .
O1V K4 C1O 5.0(2) . .
O1M K4 C1O 113.4(3) 2_565 .
O1Q K4 C1O 74.4(2) 2_565 .
O1N K4 C1O 57.1(2) 2_565 .
C1P K4 C1O 77.2(2) 2_565 .
O1U K4 K3 52.13(8) 2_565 2_565
O202 K4 K3 134.05(7) . 2_565
O1P K4 K3 50.73(15) 2_565 2_565
O1O K4 K3 81.31(18) . 2_565
O502 K4 K3 121.45(7) . 2_565
O1V K4 K3 55.39(12) . 2_565
O1M K4 K3 55.9(2) 2_565 2_565
O1Q K4 K3 47.59(9) 2_565 2_565
O1N K4 K3 39.16(18) 2_565 2_565
C1P K4 K3 72.05(15) 2_565 2_565
C1O K4 K3 60.4(2) . 2_565
C1Z O1Z K2 145.2(2) . .
C1Z O1Z K1 126.5(2) . 4_565
K2 O1Z K1 88.30(7) . 4_565
C1Z N1Z C3Z 121.1(4) . .
C1Z N1Z C2Z 121.1(4) . .
C3Z N1Z C2Z 117.8(4) . .
O1Z C1Z N1Z 124.3(4) . .
O1Z C1Z H1Z 117.8 . .
N1Z C1Z H1Z 117.8 . .
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 112.1(3) . .
C1Y O1Y K1 117.6(2) . 4_565
K2 O1Y K1 85.08(9) . 4_565
C1Y N1Y C2Y 120.7(4) . .
C1Y N1Y C3Y 121.0(4) . .
C2Y N1Y C3Y 117.9(5) . .
O1Y C1Y N1Y 124.5(4) . .
O1Y C1Y K2 48.6(2) . .
N1Y C1Y K2 167.5(3) . .
O1Y C1Y K1 44.47(18) . 4_565
N1Y C1Y K1 102.2(2) . 4_565
K2 C1Y K1 65.46(8) . 4_565
O1Y C1Y H1Y 117.8 . .
N1Y C1Y H1Y 117.8 . .
K2 C1Y H1Y 70.3 . .
K1 C1Y H1Y 122.6 4_565 .
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 112.0(3) . .
C1X N1X C2X 122.6(4) . .
C1X N1X C3X 120.0(4) . .
C2X N1X C3X 117.3(4) . .
O1X C1X N1X 124.0(5) . .
O1X C1X K2 48.4(2) . .
N1X C1X K2 165.8(3) . .
O1X C1X H1X 118.0 . .
N1X C1X H1X 118.0 . .
K2 C1X H1X 71.0 . .
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(3) . 4_565
C1W O1W K2 101.2(2) . .
K1 O1W K2 82.48(8) 4_565 .
C1W N1W C2W 120.7(4) . .
C1W N1W C3W 121.7(4) . .
C2W N1W C3W 117.1(4) . .
O1W C1W N1W 125.4(4) . .
O1W C1W K1 55.5(2) . 4_565
N1W C1W K1 161.7(3) . 4_565
O1W C1W K2 57.04(19) . .
N1W C1W K2 96.5(2) . .
K1 C1W K2 68.18(9) 4_565 .
O1W C1W H1W 117.3 . .
N1W C1W H1W 117.3 . .
K1 C1W H1W 65.3 4_565 .
K2 C1W H1W 118.0 . .
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 164.6(4) . .
C1V O1V K3 90.9(4) . 2_565
K4 O1V K3 76.96(13) . 2_565
C1V N1V C3V 125.0(6) . .
C1V N1V C2V 118.7(5) . .
C3V N1V C2V 116.0(6) . .
O1V C1V N1V 126.1(6) . .
O1V C1V K3 66.0(3) . 2_565
N1V C1V K3 148.0(4) . 2_565
O1V C1V H1V 117.0 . .
N1V C1V H1V 117.0 . .
K3 C1V H1V 60.9 2_565 .
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 107.6(7) . .
C1O N1O C3O 120.5(9) . .
C1O N1O C2O 120.2(8) . .
C3O N1O C2O 119.1(7) . .
O1O C1O N1O 124.7(11) . .
O1O C1O K4 51.2(5) . .
N1O C1O K4 152.1(7) . .
O1O C1O K3 114.5(7) . 2_565
N1O C1O K3 116.5(6) . 2_565
K4 C1O K3 64.07(18) . 2_565
O1O C1O H1O 117.6 . .
N1O C1O H1O 117.6 . .
K4 C1O H1O 73.9 . .
K3 C1O H1O 22.0 2_565 .
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 161.2(3) . 2_564
C1U O1U K3 116.6(3) . .
K4 O1U K3 81.83(10) 2_564 .
C1U N1U C3U 120.0(5) . .
C1U N1U C2U 122.0(5) . .
C3U N1U C2U 118.0(5) . .
O1U C1U N1U 124.6(5) . .
O1U C1U H1U 117.7 . .
N1U C1U H1U 117.7 . .
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 156.5(8) . .
C1N O1N K4 106.3(6) . 2_564
K3 O1N K4 80.5(2) . 2_564
C1N N1N C2N 120.7(9) . .
C1N N1N C3N 122.3(9) . .
C2N N1N C3N 117.0(8) . .
O1N C1N N1N 122.7(11) . .
O1N C1N K3 15.1(6) . .
N1N C1N K3 110.0(7) . .
O1N C1N H1N 118.6 . .
N1N C1N H1N 118.6 . .
K3 C1N H1N 130.5 . .
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 120.4(3) . .
C1T N1T C2T 121.1(5) . .
C1T N1T C3T 122.8(5) . .
C2T N1T C3T 115.7(5) . .
O1T C1T N1T 125.9(6) . .
O1T C1T H1T 117.1 . .
N1T C1T H1T 117.1 . .
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 146.0(9) . 2_564
C1M O1M K3 109.9(7) . .
K4 O1M K3 75.5(2) 2_564 .
C1M N1M C3M 120.6(9) . .
C1M N1M C2M 122.3(9) . .
C3M N1M C2M 117.0(9) . .
O1M C1M N1M 123.3(11) . .
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 122.6(3) . .
C1S N1S C3S 124.8(4) . .
C1S N1S C2S 118.7(4) . .
C3S N1S C2S 116.5(4) . .
O1S C1S N1S 125.4(4) . .
O1S C1S H1S 117.3 . .
N1S C1S H1S 117.3 . .
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 109.7(3) . .
C1Q O1Q K4 133.1(4) . 2_564
K3 O1Q K4 80.03(13) . 2_564
C1Q N1Q C2Q 121.7(5) . .
C1Q N1Q C3Q 121.0(5) . .
C2Q N1Q C3Q 117.3(5) . .
O1Q C1Q N1Q 126.3(5) . .
O1Q C1Q K3 49.5(3) . .
N1Q C1Q K3 172.4(4) . .
O1Q C1Q H1Q 116.9 . .
N1Q C1Q H1Q 116.9 . .
K3 C1Q H1Q 67.8 . .
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 107.2(6) . 2_564
C1P O1P K3 164.6(6) . .
K4 O1P K3 81.7(2) 2_564 .
C1P N1P C2P 125.0(7) . .
C1P N1P C3P 118.7(7) . .
C2P N1P C3P 116.3(7) . .
O1P C1P N1P 124.8(8) . .
O1P C1P K4 51.0(5) . 2_564
N1P C1P K4 161.8(6) . 2_564
O1P C1P H1P 117.6 . .
N1P C1P H1P 117.6 . .
K4 C1P H1P 69.8 2_564 .
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
Fe1 N101 2.007(3) .
Fe1 N301 2.010(3) .
Fe1 N201 2.012(3) .
Fe1 N1 2.200(3) .
N1 C301 1.466(5) .
N1 C201 1.483(4) .
N1 C101 1.484(5) .
C101 C102 1.531(5) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 N101 1.480(4) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
N101 C103 1.319(4) .
O101 C103 1.268(4) .
O101 K1 2.682(3) .
C103 C104 1.500(4) .
C201 C202 1.519(5) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 N201 1.469(4) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
N201 C203 1.327(4) .
O201 C203 1.233(4) .
O201 K2 2.594(2) .
C203 C204 1.519(4) .
C301 C302 1.531(6) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C302 N301 1.481(5) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
N301 C303 1.328(5) .
O301 C303 1.260(5) .
C303 C304 1.488(5) .
Fe2 N202 2.006(3) .
Fe2 N302 2.020(3) .
Fe2 N102 2.021(3) .
Fe2 N2 2.180(3) .
N2 C311 1.475(6) .
N2 C211 1.480(5) .
N2 C111 1.497(5) .
C111 C112 1.552(5) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 N102 1.456(4) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
N102 C110 1.333(4) .
O102 C110 1.213(4) .
C110 C106 1.522(4) .
C211 C212 1.532(6) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 N202 1.496(5) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
N202 C210 1.348(4) .
O202 C210 1.251(4) .
O202 K4 2.622(2) .
C210 C206 1.487(5) .
C311 C312 1.532(6) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 N302 1.445(5) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
N302 C310 1.347(5) .
O302 C310 1.245(5) .
O302 K3 2.560(3) .
C310 C306 1.511(5) .
C104 C109 1.381(4) .
C104 C105 1.407(4) .
C105 C106 1.390(4) .
C105 H105 0.9500 .
C106 C107 1.410(4) .
C107 C108 1.389(4) .
C107 H107 0.9500 .
C109 C108 1.400(4) .
C109 H109 0.9500 .
C108 O103 1.395(4) .
O103 C113 1.358(4) .
C113 C18A 1.395(6) .
C113 C114 1.395(4) .
C113 C14A 1.397(6) .
C113 C118 1.405(4) .
C114 C115 1.384(5) .
C114 H114 0.9500 .
C115 O104 1.360(4) .
C115 C116 1.381(5) .
O104 C119 1.444(6) .
C119 C120 1.510(6) .
C119 H11A 0.9900 .
C119 H11B 0.9900 .
C120 C121 1.603(7) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C116 C117 1.379(5) .
C116 H116 0.9500 .
C118 C117 1.393(5) .
C118 H118 0.9500 .
C117 O105 1.368(4) .
O105 C122 1.450(5) .
C122 C123 1.510(6) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 C124 1.540(7) .
C123 H12H 0.9900 .
C123 H12I 0.9900 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C14A C15A 1.384(8) .
C14A H14A 0.9500 .
C15A O04A 1.356(7) .
C15A C16A 1.385(8) .
O04A C19A 1.442(10) .
C19A C20A 1.507(10) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.608(11) .
C20A H20E 0.9900 .
C20A H20F 0.9900 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C21A H21G 0.9800 .
C16A C17A 1.376(8) .
C16A H16A 0.9500 .
C18A C17A 1.390(8) .
C18A H18A 0.9500 .
C17A O05A 1.366(7) .
O05A C22A 1.453(8) .
C22A C23A 1.515(9) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C24A 1.541(10) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C204 C209 1.393(5) .
C204 C205 1.401(5) .
C205 C206 1.400(4) .
C205 H205 0.9500 .
C206 C207 1.395(5) .
C207 C208 1.361(5) .
C207 H207 0.9500 .
C209 C208 1.394(5) .
C209 H209 0.9500 .
C208 O203 1.387(4) .
O203 C213 1.350(4) .
O203 C13B 1.387(4) .
C213 C218 1.391(7) .
C213 C214 1.399(6) .
C214 C215 1.406(7) .
C214 H214 0.9500 .
C215 O204 1.354(7) .
C215 C216 1.355(8) .
O204 C219 1.422(8) .
C219 C220 1.523(10) .
C219 H21H 0.9900 .
C219 H21I 0.9900 .
C220 C221 1.574(10) .
C220 H22C 0.9900 .
C220 H22D 0.9900 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C221 H22G 0.9800 .
C216 C217 1.401(7) .
C216 H216 0.9500 .
C218 C217 1.393(7) .
C218 H218 0.9500 .
C217 O205 1.371(8) .
O205 C222 1.418(8) .
C222 C223 1.536(10) .
C222 H22H 0.9900 .
C222 H22I 0.9900 .
C223 C224 1.593(11) .
C223 H22J 0.9900 .
C223 H22K 0.9900 .
C224 H22L 0.9800 .
C224 H22M 0.9800 .
C224 H22N 0.9800 .
C13B C18B 1.383(8) .
C13B C14B 1.403(7) .
C14B C15B 1.420(8) .
C14B H14B 0.9500 .
C15B O04B 1.360(7) .
C15B C16B 1.379(9) .
O04B C19B 1.452(9) .
C19B C20B 1.550(10) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.603(11) .
C20B H20G 0.9900 .
C20B H20H 0.9900 .
C21B H21J 0.9800 .
C21B H21K 0.9800 .
C21B H21L 0.9800 .
C16B C17B 1.394(8) .
C16B H16B 0.9500 .
C18B C17B 1.394(9) .
C18B H18B 0.9500 .
C17B O05B 1.375(9) .
O05B C22B 1.431(9) .
C22B C23B 1.534(11) .
C22B H22O 0.9900 .
C22B H22P 0.9900 .
C23B C24B 1.555(12) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C304 C309 1.400(5) .
C304 C305 1.419(5) .
C305 C306 1.377(5) .
C305 H305 0.9500 .
C306 C307 1.387(5) .
C307 C308 1.418(5) .
C307 H307 0.9500 .
C309 C308 1.373(5) .
C309 H309 0.9500 .
C308 O303 1.414(4) .
O303 C313 1.320(5) .
O303 C13C 1.369(6) .
C313 C314 1.366(8) .
C313 C318 1.427(7) .
C314 C315 1.409(8) .
C314 H14C 0.9500 .
C315 C316 1.358(8) .
C315 O304 1.370(8) .
O304 C319 1.449(8) .
C319 C320 1.506(9) .
C319 H19E 0.9900 .
C319 H19F 0.9900 .
C320 C321 1.541(9) .
C320 H20I 0.9900 .
C320 H20J 0.9900 .
C321 H21M 0.9800 .
C321 H21N 0.9800 .
C321 H21O 0.9800 .
C316 C317 1.363(8) .
C316 H16C 0.9500 .
C318 C317 1.391(8) .
C318 H18C 0.9500 .
C317 O305 1.386(7) .
O305 C322 1.415(8) .
C322 C323 1.510(9) .
C322 H22Q 0.9900 .
C322 H22R 0.9900 .
C323 C324 1.573(10) .
C323 H23E 0.9900 .
C323 H23F 0.9900 .
C324 H24G 0.9800 .
C324 H24H 0.9800 .
C324 H24I 0.9800 .
C13C C14C 1.377(8) .
C13C C18C 1.400(8) .
C14C C15C 1.410(8) .
C14C H314 0.9500 .
C15C O04C 1.363(9) .
C15C C16C 1.368(9) .
O04C C19C 1.466(10) .
C19C C20C 1.504(10) .
C19C H31A 0.9900 .
C19C H31B 0.9900 .
C20C C21C 1.536(12) .
C20C H32A 0.9900 .
C20C H32B 0.9900 .
C21C H32C 0.9800 .
C21C H32D 0.9800 .
C21C H32E 0.9800 .
C16C C17C 1.365(9) .
C16C H316 0.9500 .
C18C C17C 1.398(8) .
C18C H318 0.9500 .
C17C O05C 1.396(8) .
O05C C22C 1.422(10) .
C22C C23C 1.545(10) .
C22C H32F 0.9900 .
C22C H32G 0.9900 .
C23C C24C 1.504(11) .
C23C H32H 0.9900 .
C23C H32I 0.9900 .
C24C H32J 0.9800 .
C24C H32K 0.9800 .
C24C H32L 0.9800 .
Fe3 N501 2.006(3) .
Fe3 N401 2.007(3) .
Fe3 N601 2.017(3) .
Fe3 N3 2.168(3) .
N3 C601 1.472(5) .
N3 C401 1.490(4) .
N3 C501 1.490(6) .
C401 C402 1.549(6) .
C401 H40C 0.9900 .
C401 H40D 0.9900 .
C402 N401 1.482(4) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
N401 C403 1.333(4) .
O401 C403 1.254(4) .
O401 K1 2.643(2) 3_545
C403 C404 1.505(5) .
C501 C502 1.508(6) .
C501 H50C 0.9900 .
C501 H50D 0.9900 .
C502 N501 1.468(5) .
C502 H50A 0.9900 .
C502 H50B 0.9900 .
N501 C503 1.296(5) .
O501 C503 1.277(5) .
C503 C504 1.531(5) .
C601 C602 1.548(5) .
C601 H60C 0.9900 .
C601 H60D 0.9900 .
C602 N601 1.464(4) .
C602 H60A 0.9900 .
C602 H60B 0.9900 .
N601 C603 1.333(4) .
O601 C603 1.246(4) .
O601 K2 2.658(3) 3_545
C603 C604 1.522(5) .
Fe4 N402 2.011(3) .
Fe4 N602 2.014(3) .
Fe4 N502 2.024(3) .
Fe4 N4 2.179(3) .
N4 C511 1.470(5) .
N4 C611 1.478(5) .
N4 C411 1.495(4) .
C412 N402 1.462(5) .
C412 C411 1.504(5) .
C412 H41C 0.9900 .
C412 H41D 0.9900 .
C411 H41E 0.9900 .
C411 H41F 0.9900 .
N402 C410 1.339(4) .
O402 C410 1.247(4) .
O402 K3 2.601(2) .
C410 C406 1.540(5) .
C511 C512 1.500(6) .
C511 H51A 0.9900 .
C511 H51B 0.9900 .
C512 N502 1.486(5) .
C512 H51C 0.9900 .
C512 H51D 0.9900 .
N502 C510 1.312(5) .
O502 C510 1.243(5) .
O502 K4 2.663(3) .
C510 C506 1.519(5) .
C611 C612 1.537(5) .
C611 H61A 0.9900 .
C611 H61B 0.9900 .
C612 N602 1.467(5) .
C612 H61C 0.9900 .
C612 H61D 0.9900 .
N602 C610 1.340(4) .
O602 C610 1.292(4) .
C610 C606 1.497(5) .
C404 C405 1.385(5) .
C404 C409 1.404(5) .
C405 C406 1.399(5) .
C405 H405 0.9500 .
C406 C407 1.364(5) .
C407 C408 1.411(5) .
C407 H407 0.9500 .
C409 C408 1.388(5) .
C409 H409 0.9500 .
C408 O403 1.386(4) .
O403 C413 1.361(4) .
C413 C414 1.374(5) .
C413 C418 1.426(5) .
C414 C415 1.392(4) .
C414 H414 0.9500 .
C415 O404 1.370(5) .
C415 C416 1.387(5) .
O404 C419 1.433(5) .
C419 C420 1.543(6) .
C419 H41A 0.9900 .
C419 H41B 0.9900 .
C420 C421 1.496(7) .
C420 H42A 0.9900 .
C420 H42B 0.9900 .
C421 H42C 0.9800 .
C421 H42D 0.9800 .
C421 H42E 0.9800 .
C416 C417 1.380(6) .
C416 H416 0.9500 .
C418 C417 1.394(5) .
C418 H418 0.9500 .
C417 O405 1.384(4) .
O405 C22D 1.386(9) .
O405 C422 1.394(8) .
C422 C423 1.498(10) .
C422 H22S 0.9900 .
C422 H22T 0.9900 .
C423 C424 1.538(11) .
C423 H23G 0.9900 .
C423 H23H 0.9900 .
C424 H24J 0.9800 .
C424 H24K 0.9800 .
C424 H24L 0.9800 .
C22D C23D 1.517(10) .
C22D H42F 0.9900 .
C22D H42G 0.9900 .
C23D C24D 1.516(12) .
C23D H42H 0.9900 .
C23D H42I 0.9900 .
C24D H42J 0.9800 .
C24D H42K 0.9800 .
C24D H42L 0.9800 .
C504 C509 1.377(5) .
C504 C505 1.406(5) .
C505 C506 1.399(5) .
C505 H505 0.9500 .
C506 C507 1.413(5) .
C507 C508 1.358(5) .
C507 H507 0.9500 .
C509 C508 1.386(5) .
C509 H509 0.9500 .
C508 O503 1.407(4) .
O503 C513 1.337(5) .
O503 C13E 1.343(7) .
C513 C514 1.362(6) .
C513 C518 1.462(6) .
C514 C515 1.402(6) .
C514 H514 0.9500 .
C515 C516 1.370(7) .
C515 O504 1.372(6) .
O504 C519 1.412(7) .
C519 C520 1.533(8) .
C519 H51E 0.9900 .
C519 H51F 0.9900 .
C520 C521 1.505(9) .
C520 H52A 0.9900 .
C520 H52B 0.9900 .
C521 H52C 0.9800 .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C516 C517 1.375(6) .
C516 H516 0.9500 .
C518 C517 1.392(6) .
C518 H518 0.9500 .
C517 O505 1.387(6) .
O505 C522 1.413(6) .
C522 C523 1.510(7) .
C522 H52F 0.9900 .
C522 H52G 0.9900 .
C523 C524 1.538(7) .
C523 H52H 0.9900 .
C523 H52I 0.9900 .
C524 H52J 0.9800 .
C524 H52K 0.9800 .
C524 H52L 0.9800 .
C13E C14E 1.377(9) .
C13E C18E 1.410(9) .
C14E C15E 1.391(9) .
C14E H14E 0.9500 .
C15E C16E 1.376(10) .
C15E O04E 1.381(10) .
O04E C19E 1.442(10) .
C19E C20E 1.529(12) .
C19E H19G 0.9900 .
C19E H19H 0.9900 .
C20E C21E 1.548(13) .
C20E H20K 0.9900 .
C20E H20L 0.9900 .
C21E H21P 0.9800 .
C21E H21Q 0.9800 .
C21E H21R 0.9800 .
C16E C17E 1.372(10) .
C16E H16E 0.9500 .
C18E C17E 1.401(10) .
C18E H18E 0.9500 .
C17E O05E 1.381(10) .
O05E C22E 1.431(11) .
C22E C23E 1.522(11) .
C22E H22U 0.9900 .
C22E H22V 0.9900 .
C23E C24E 1.548(12) .
C23E H23I 0.9900 .
C23E H23J 0.9900 .
C24E H24M 0.9800 .
C24E H24N 0.9800 .
C24E H24O 0.9800 .
C604 C605 1.383(5) .
C604 C609 1.386(5) .
C605 C606 1.416(5) .
C605 H605 0.9500 .
C606 C607 1.372(5) .
C607 C608 1.385(5) .
C607 H607 0.9500 .
C609 C608 1.369(5) .
C609 H609 0.9500 .
C608 O603 1.406(4) .
O603 C613 1.304(4) .
C613 C614 1.380(5) .
C613 C618 1.452(4) .
C614 C615 1.421(6) .
C614 H614 0.9500 .
C615 O604 1.355(4) .
C615 C616 1.397(6) .
O604 C19F 1.438(8) .
O604 C619 1.448(9) .
C619 C620 1.523(9) .
C619 H19I 0.9900 .
C619 H19J 0.9900 .
C620 C621 1.558(12) .
C620 H20M 0.9900 .
C620 H20N 0.9900 .
C621 H21S 0.9800 .
C621 H21T 0.9800 .
C621 H21U 0.9800 .
C19F C20F 1.534(8) .
C19F H61E 0.9900 .
C19F H61F 0.9900 .
C20F C21F 1.550(11) .
C20F H62A 0.9900 .
C20F H62B 0.9900 .
C21F H62C 0.9800 .
C21F H62D 0.9800 .
C21F H62E 0.9800 .
C616 C617 1.384(5) .
C616 H616 0.9500 .
C618 C617 1.383(6) .
C618 H618 0.9500 .
C617 O605 1.370(4) .
O605 C22F 1.437(9) .
O605 C622 1.442(6) .
C622 C623 1.534(7) .
C622 H22W 0.9900 .
C622 H22$ 0.9900 .
C623 C624 1.553(7) .
C623 H23K 0.9900 .
C623 H23L 0.9900 .
C624 H24P 0.9800 .
C624 H24Q 0.9800 .
C624 H24R 0.9800 .
C22F C23F 1.531(12) .
C22F H62F 0.9900 .
C22F H62G 0.9900 .
C23F C24F 1.550(12) .
C23F H62H 0.9900 .
C23F H62I 0.9900 .
C24F H62J 0.9800 .
C24F H62K 0.9800 .
C24F H62L 0.9800 .
K1 O401 2.643(2) 3_455
K1 O1Z 2.720(3) 4_464
K1 O1Y 2.757(3) 4_464
K1 O1S 2.758(3) .
K1 O1W 2.802(3) 4_464
K1 C1W 3.316(5) 4_464
K1 C1Y 3.489(4) 4_464
K1 K2 3.7283(10) 4_464
K2 O1Z 2.633(2) .
K2 O601 2.658(3) 3_455
K2 O1Y 2.757(3) .
K2 O1X 2.774(3) .
K2 O1W 2.853(3) .
K2 C1W 3.336(4) .
K2 C1Y 3.405(5) .
K2 C1X 3.441(4) .
K2 K1 3.7284(10) 4_565
K3 O1N 2.253(10) .
K3 O1Q 2.639(5) .
K3 O1P 2.754(7) .
K3 O1T 2.801(4) .
K3 O1U 2.807(4) .
K3 O1V 2.974(6) 2_564
K3 O1M 3.009(10) .
K3 C1V 3.254(6) 2_564
K3 C1Q 3.267(5) .
K3 C1O 3.402(11) 2_564
K4 O1U 2.560(4) 2_565
K4 O1P 2.626(8) 2_565
K4 O1O 2.638(9) .
K4 O1V 2.670(4) .
K4 O1M 2.730(11) 2_565
K4 O1Q 2.830(5) 2_565
K4 O1N 3.100(9) 2_565
K4 C1P 3.227(7) 2_565
K4 C1O 3.228(8) .
K4 K3 3.5196(13) 2_565
O1Z C1Z 1.223(4) .
O1Z K1 2.720(3) 4_565
N1Z C1Z 1.318(5) .
N1Z C3Z 1.436(6) .
N1Z C2Z 1.453(5) .
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 1.213(5) .
O1Y K1 2.757(3) 4_565
N1Y C1Y 1.331(5) .
N1Y C2Y 1.434(6) .
N1Y C3Y 1.443(6) .
C1Y K1 3.489(4) 4_565
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 1.247(5) .
N1X C1X 1.336(5) .
N1X C2X 1.409(6) .
N1X C3X 1.467(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 1.260(5) .
O1W K1 2.802(3) 4_565
N1W C1W 1.316(6) .
N1W C2W 1.441(6) .
N1W C3W 1.475(5) .
C1W K1 3.316(5) 4_565
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 1.274(6) .
O1V K3 2.974(6) 2_565
N1V C1V 1.299(7) .
N1V C3V 1.412(7) .
N1V C2V 1.475(8) .
C1V K3 3.254(6) 2_565
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 1.228(10) .
N1O C1O 1.332(9) .
N1O C3O 1.419(9) .
N1O C2O 1.452(10) .
C1O K3 3.401(11) 2_565
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 1.245(6) .
O1U K4 2.560(4) 2_564
N1U C1U 1.346(6) .
N1U C3U 1.427(7) .
N1U C2U 1.466(6) .
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 1.261(10) .
O1N K4 3.100(9) 2_564
N1N C1N 1.335(10) .
N1N C2N 1.445(10) .
N1N C3N 1.448(10) .
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 1.241(7) .
N1T C1T 1.326(6) .
N1T C2T 1.445(7) .
N1T C3T 1.466(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 1.252(11) .
O1M K4 2.730(11) 2_564
N1M C1M 1.333(10) .
N1M C3M 1.439(10) .
N1M C2M 1.456(10) .
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 1.236(5) .
N1S C1S 1.303(5) .
N1S C3S 1.443(5) .
N1S C2S 1.448(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 1.233(6) .
O1Q K4 2.830(5) 2_564
N1Q C1Q 1.323(7) .
N1Q C2Q 1.452(7) .
N1Q C3Q 1.456(6) .
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 1.252(9) .
O1P K4 2.626(8) 2_564
N1P C1P 1.318(9) .
N1P C2P 1.441(9) .
N1P C3P 1.466(9) .
C1P K4 3.227(7) 2_564
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 0.130 0.277 -0.026 292 96 ' '
2 0.630 0.777 -0.026 292 96 ' '
3 0.058 0.493 0.301 115 37 ' '
4 0.558 0.993 0.301 115 37 ' '
5 0.630 0.223 0.474 292 96 ' '
6 1.130 0.723 0.474 292 96 ' '
7 0.558 0.007 0.801 115 37 ' '
8 0.058 0.507 0.801 115 37 ' '
