#------------------------------------------------------------------------------
#$Date: 2018-07-10 12:13:45 +0300 (Tue, 10 Jul 2018) $
#$Revision: 208944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/88/7118830.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_7118830
loop_
_publ_author_name
'Zhang, Feng-Li'
'Chen, Jia-Qian'
'Qin, Long-Fang'
'Tian, Lei'
'Li, Zaijun'
'Ren, Xuehong'
'Gu, Zhi-Guo'
_publ_section_title
;
 Metal-center exchange of tetrahedral cages: single crystal to single
 crystal and spin-crossover properties.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4796
_journal_page_last               4799
_journal_paper_doi               10.1039/c6cc00711b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C192 H240 Fe4 N36, 25/4(B F4)'
_chemical_formula_sum            'C192 H240 B6.25 F25 Fe4 N38'
_chemical_formula_weight         3818.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-14 deposited with the CCDC.
2016-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   40.6845(16)
_cell_length_b                   40.6845(16)
_cell_length_c                   34.133(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.35
_cell_volume                     48929(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61363
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16034
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_platon_squeeze_details
;
;
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2953
_refine_ls_number_reflns         29101
_refine_ls_number_restraints     12485
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3020
_refine_ls_wR_factor_ref         0.3466
_reflns_number_gt                13402
_reflns_number_total             29101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00711b2.cif
_cod_data_source_block           63
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118830--7118832.cif.
;
_cod_original_cell_volume        48928(6)
_cod_original_sg_symbol_H-M      'P6(3)   '
_cod_database_code               7118830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
N1A N 0.1667(3) 0.0262(3) 0.6393(3) 0.058(3) Uani 1 1 d DU
C1A C 0.1398(3) 0.0273(3) 0.6625(4) 0.074(3) Uani 1 1 d DU
N2A N 0.1426(3) 0.0626(3) 0.6623(4) 0.085(3) Uani 1 1 d DU
C2A C 0.1720(4) 0.0837(3) 0.6371(5) 0.079(4) Uani 1 1 d DU
H2AA H 0.1806 0.1093 0.6302 0.095 Uiso 1 1 calc R
C3A C 0.1874(3) 0.0624(3) 0.6233(4) 0.065(3) Uani 1 1 d DU
H3AA H 0.2084 0.0709 0.6060 0.079 Uiso 1 1 calc R
C4A C 0.1142(3) -0.0068(3) 0.6812(5) 0.071(4) Uani 1 1 d DU
H4AA H 0.0938 -0.0092 0.6968 0.086 Uiso 1 1 calc R
N3A N 0.1207(3) -0.0363(3) 0.6756(3) 0.064(3) Uani 1 1 d DU
C5A C 0.0991(3) -0.0704(3) 0.6978(4) 0.070(3) Uani 1 1 d DU
H5AA H 0.0959 -0.0913 0.6801 0.083 Uiso 1 1 calc R
C6A C 0.1194(3) -0.0728(3) 0.7323(3) 0.075(3) Uani 1 1 d DU
C7A C 0.1199(4) -0.1055(3) 0.7411(4) 0.081(4) Uani 1 1 d DU
H7AA H 0.1068 -0.1269 0.7243 0.097 Uiso 1 1 calc R
C8A C 0.1384(4) -0.1084(4) 0.7732(4) 0.071(4) Uani 1 1 d DU
H8AA H 0.1382 -0.1315 0.7784 0.085 Uiso 1 1 calc R
C9A C 0.1575(4) -0.0779(4) 0.7980(5) 0.084(4) Uani 1 1 d DU
H9AA H 0.1712 -0.0792 0.8200 0.101 Uiso 1 1 calc R
C10A C 0.1560(4) -0.0459(4) 0.7900(5) 0.093(4) Uani 1 1 d DU
H10A H 0.1679 -0.0251 0.8075 0.112 Uiso 1 1 calc R
C11A C 0.1381(4) -0.0428(4) 0.7575(4) 0.083(4) Uani 1 1 d DU
H11A H 0.1387 -0.0196 0.7523 0.100 Uiso 1 1 calc R
C12A C 0.0582(3) -0.0795(4) 0.7077(6) 0.100(6) Uani 1 1 d DU
H12A H 0.0457 -0.0778 0.6839 0.150 Uiso 1 1 calc R
H12B H 0.0592 -0.0613 0.7271 0.150 Uiso 1 1 calc R
H12C H 0.0438 -0.1052 0.7185 0.150 Uiso 1 1 calc R
C13A C 0.1216(3) 0.0745(4) 0.6869(4) 0.085(4) Uani 1 1 d DU
H13A H 0.1007 0.0518 0.6997 0.101 Uiso 1 1 calc R
H13B H 0.1100 0.0859 0.6702 0.101 Uiso 1 1 calc R
C14A C 0.1449(5) 0.1025(4) 0.7178(4) 0.099(4) Uani 1 1 d DU
H14A H 0.1275 0.1023 0.7382 0.119 Uiso 1 1 calc R
H14B H 0.1578 0.1281 0.7058 0.119 Uiso 1 1 calc R
C15A C 0.1748(4) 0.0964(5) 0.7378(5) 0.116(4) Uani 1 1 d DU
H15A H 0.1775 0.0773 0.7224 0.139 Uiso 1 1 calc R
H16A H 0.1993 0.1205 0.7360 0.139 Uiso 1 1 calc R
C16A C 0.1692(4) 0.0845(5) 0.7780(5) 0.106(4) Uani 1 1 d DU
H16Z H 0.1418 0.0663 0.7814 0.127 Uiso 1 1 calc R
H17A H 0.1750 0.1071 0.7941 0.127 Uiso 1 1 calc R
N1B N 0.3281(3) 0.1996(3) 0.8026(3) 0.050(3) Uani 1 1 d DU
C3B C 0.3456(3) 0.1822(3) 0.7839(4) 0.055(3) Uani 1 1 d DU
H3BA H 0.3638 0.1928 0.7634 0.066 Uiso 1 1 calc R
C2B C 0.3318(3) 0.1466(3) 0.8000(4) 0.065(3) Uani 1 1 d DU
H2BA H 0.3385 0.1284 0.7919 0.078 Uiso 1 1 calc R
N2B N 0.3070(3) 0.1416(3) 0.8298(3) 0.062(3) Uani 1 1 d DU
C1B C 0.3056(3) 0.1744(3) 0.8306(3) 0.058(3) Uani 1 1 d DU
C4B C 0.2861(3) 0.1867(3) 0.8556(4) 0.069(4) Uani 1 1 d DU
H4BA H 0.2709 0.1714 0.8767 0.083 Uiso 1 1 calc R
N3B N 0.2900(3) 0.2211(3) 0.8483(3) 0.069(3) Uani 1 1 d DU
C5B C 0.2674(4) 0.2336(4) 0.8684(4) 0.078(4) Uani 1 1 d DU
H5BA H 0.2825 0.2619 0.8696 0.094 Uiso 1 1 calc R
C6B C 0.2317(3) 0.2232(3) 0.8463(3) 0.077(3) Uani 1 1 d DU
C7B C 0.2170(4) 0.2472(4) 0.8460(5) 0.092(4) Uani 1 1 d DU
H7BA H 0.2303 0.2708 0.8592 0.110 Uiso 1 1 calc R
C8B C 0.1841(4) 0.2383(4) 0.8274(5) 0.095(4) Uani 1 1 d DU
H8BA H 0.1745 0.2552 0.8287 0.114 Uiso 1 1 calc R
C9B C 0.1645(4) 0.2051(4) 0.8066(6) 0.093(4) Uani 1 1 d DU
H9BA H 0.1425 0.1996 0.7920 0.112 Uiso 1 1 calc R
C10B C 0.1780(4) 0.1802(4) 0.8077(5) 0.081(4) Uani 1 1 d DU
H10B H 0.1637 0.1559 0.7959 0.097 Uiso 1 1 calc R
C11B C 0.2116(4) 0.1901(4) 0.8256(5) 0.079(4) Uani 1 1 d DU
H11B H 0.2216 0.1735 0.8236 0.094 Uiso 1 1 calc R
C12B C 0.2564(4) 0.2191(5) 0.9107(3) 0.093(5) Uani 1 1 d DU
H12D H 0.2793 0.2259 0.9258 0.140 Uiso 1 1 calc R
H12E H 0.2399 0.1915 0.9105 0.140 Uiso 1 1 calc R
H12F H 0.2428 0.2309 0.9226 0.140 Uiso 1 1 calc R
C13B C 0.2855(3) 0.1080(3) 0.8533(4) 0.079(4) Uani 1 1 d DU
H13C H 0.2790 0.1152 0.8786 0.095 Uiso 1 1 calc R
H13D H 0.3013 0.0963 0.8589 0.095 Uiso 1 1 calc R
C14B C 0.2497(3) 0.0796(3) 0.8331(5) 0.082(4) Uani 1 1 d DU
H14C H 0.2352 0.0580 0.8511 0.098 Uiso 1 1 calc R
H14D H 0.2567 0.0696 0.8100 0.098 Uiso 1 1 calc R
C15B C 0.2242(4) 0.0945(4) 0.8197(5) 0.081(4) Uani 1 1 d DU
H15B H 0.2151 0.1021 0.8430 0.098 Uiso 1 1 calc R
H15C H 0.2394 0.1176 0.8037 0.098 Uiso 1 1 calc R
C16B C 0.1903(4) 0.0667(4) 0.7961(5) 0.092(4) Uani 1 1 d DU
H16B H 0.1989 0.0560 0.7750 0.110 Uiso 1 1 calc R
H16C H 0.1728 0.0455 0.8132 0.110 Uiso 1 1 calc R
N1C N 0.2861(3) 0.2284(3) 0.7662(3) 0.048(3) Uani 1 1 d DU
C1C C 0.2722(3) 0.2529(3) 0.7612(3) 0.065(3) Uani 1 1 d DU
N2C N 0.2444(3) 0.2383(3) 0.7334(3) 0.066(3) Uani 1 1 d DU
C2C C 0.2405(3) 0.2045(3) 0.7215(4) 0.059(3) Uani 1 1 d DU
H2CA H 0.2227 0.1878 0.7027 0.071 Uiso 1 1 calc R
C3C C 0.2667(3) 0.1984(3) 0.7412(4) 0.055(3) Uani 1 1 d DU
H3CA H 0.2705 0.1773 0.7380 0.066 Uiso 1 1 calc R
C4C C 0.2909(4) 0.2872(3) 0.7820(4) 0.068(3) Uani 1 1 d DU
H4CA H 0.2829 0.3055 0.7806 0.081 Uiso 1 1 calc R
N3C N 0.3208(3) 0.2929(3) 0.8042(4) 0.073(3) Uani 1 1 d DU
C5C C 0.3429(4) 0.3282(3) 0.8253(4) 0.087(4) Uani 1 1 d DU
H5CA H 0.3516 0.3215 0.8500 0.105 Uiso 1 1 calc R
C6C C 0.3781(3) 0.3545(3) 0.8030(4) 0.092(4) Uani 1 1 d DU
C7C C 0.3780(4) 0.3572(4) 0.7633(4) 0.099(4) Uani 1 1 d DU
H7CA H 0.3551 0.3414 0.7495 0.119 Uiso 1 1 calc R
C8C C 0.4097(4) 0.3817(4) 0.7425(5) 0.100(4) Uani 1 1 d DU
H8CA H 0.4083 0.3834 0.7148 0.120 Uiso 1 1 calc R
C9C C 0.4430(4) 0.4036(4) 0.7610(5) 0.108(5) Uani 1 1 d DU
H9CA H 0.4652 0.4205 0.7468 0.130 Uiso 1 1 calc R
C10C C 0.4439(4) 0.4008(4) 0.8008(5) 0.116(5) Uani 1 1 d DU
H10C H 0.4670 0.4159 0.8144 0.139 Uiso 1 1 calc R
C11C C 0.4119(4) 0.3765(4) 0.8217(5) 0.107(5) Uani 1 1 d DU
H11C H 0.4133 0.3751 0.8494 0.128 Uiso 1 1 calc R
C12C C 0.3218(4) 0.3484(4) 0.8379(6) 0.116(6) Uani 1 1 d DU
H12G H 0.2990 0.3308 0.8525 0.173 Uiso 1 1 calc R
H12H H 0.3145 0.3574 0.8146 0.173 Uiso 1 1 calc R
H12I H 0.3383 0.3701 0.8546 0.173 Uiso 1 1 calc R
C13C C 0.2255(3) 0.2577(3) 0.7180(4) 0.074(4) Uani 1 1 d DU
H13E H 0.2270 0.2765 0.7375 0.088 Uiso 1 1 calc R
H13F H 0.1984 0.2391 0.7135 0.088 Uiso 1 1 calc R
C14C C 0.2434(3) 0.2779(4) 0.6800(4) 0.075(4) Uani 1 1 d DU
H14E H 0.2300 0.2913 0.6709 0.091 Uiso 1 1 calc R
H14F H 0.2395 0.2587 0.6599 0.091 Uiso 1 1 calc R
C15C C 0.2857(3) 0.3066(4) 0.6828(5) 0.083(4) Uani 1 1 d DU
H15D H 0.2892 0.3278 0.6998 0.099 Uiso 1 1 calc R
H15E H 0.2985 0.2942 0.6956 0.099 Uiso 1 1 calc R
C16C C 0.3047(3) 0.3225(4) 0.6442(5) 0.079(4) Uani 1 1 d DU
H16D H 0.2960 0.3397 0.6340 0.095 Uiso 1 1 calc R
H16E H 0.2967 0.3014 0.6253 0.095 Uiso 1 1 calc R
N1D N 0.3756(3) 0.2936(2) 0.5104(3) 0.058(3) Uani 1 1 d DU
C1D C 0.3863(3) 0.3306(3) 0.5190(3) 0.072(3) Uani 1 1 d DU
N2D N 0.4124(3) 0.3438(3) 0.5483(3) 0.077(3) Uani 1 1 d DU
C2D C 0.4178(4) 0.3142(3) 0.5580(5) 0.077(4) Uani 1 1 d DU
H2DA H 0.4358 0.3157 0.5766 0.092 Uiso 1 1 calc R
C3D C 0.3941(4) 0.2823(3) 0.5375(4) 0.073(4) Uani 1 1 d DU
H3DA H 0.3907 0.2576 0.5408 0.088 Uiso 1 1 calc R
C4D C 0.3678(3) 0.3466(3) 0.4986(4) 0.065(3) Uani 1 1 d DU
H4DA H 0.3735 0.3720 0.5030 0.078 Uiso 1 1 calc R
N3D N 0.3415(3) 0.3238(3) 0.4720(4) 0.065(3) Uani 1 1 d DU
C5D C 0.3187(3) 0.3364(3) 0.4526(4) 0.080(4) Uani 1 1 d DU
H5DA H 0.3113 0.3229 0.4268 0.096 Uiso 1 1 calc R
C6D C 0.2817(3) 0.3235(3) 0.4750(4) 0.089(4) Uani 1 1 d DU
C7D C 0.2815(4) 0.3282(4) 0.5144(4) 0.084(4) Uani 1 1 d DU
H7DA H 0.3050 0.3398 0.5282 0.101 Uiso 1 1 calc R
C8D C 0.2485(4) 0.3166(4) 0.5351(5) 0.086(4) Uani 1 1 d DU
H8DA H 0.2490 0.3197 0.5627 0.104 Uiso 1 1 calc R
C9D C 0.2153(4) 0.3007(4) 0.5149(5) 0.093(4) Uani 1 1 d DU
H9DA H 0.1922 0.2928 0.5287 0.112 Uiso 1 1 calc R
C10D C 0.2142(4) 0.2960(5) 0.4754(6) 0.110(5) Uani 1 1 d DU
H10D H 0.1908 0.2845 0.4616 0.132 Uiso 1 1 calc R
C11D C 0.2481(3) 0.3083(4) 0.4560(5) 0.111(5) Uani 1 1 d DU
H11D H 0.2478 0.3060 0.4283 0.133 Uiso 1 1 calc R
C12D C 0.3371(4) 0.3780(4) 0.4432(6) 0.110(6) Uani 1 1 d DU
H12J H 0.3605 0.3859 0.4284 0.164 Uiso 1 1 calc R
H12K H 0.3431 0.3926 0.4676 0.164 Uiso 1 1 calc R
H12L H 0.3197 0.3827 0.4275 0.164 Uiso 1 1 calc R
C13D C 0.4277(3) 0.3801(3) 0.5679(4) 0.086(4) Uani 1 1 d DU
H13G H 0.4226 0.3974 0.5520 0.103 Uiso 1 1 calc R
H13H H 0.4555 0.3916 0.5707 0.103 Uiso 1 1 calc R
C14D C 0.4098(3) 0.3752(4) 0.6084(4) 0.086(4) Uani 1 1 d DU
H14G H 0.4177 0.3605 0.6252 0.103 Uiso 1 1 calc R
H14H H 0.4193 0.4005 0.6204 0.103 Uiso 1 1 calc R
C15D C 0.3668(3) 0.3549(4) 0.6066(5) 0.082(4) Uani 1 1 d DU
H15F H 0.3589 0.3714 0.5932 0.098 Uiso 1 1 calc R
H15G H 0.3575 0.3315 0.5909 0.098 Uiso 1 1 calc R
C16D C 0.3486(3) 0.3446(4) 0.6467(5) 0.073(4) Uani 1 1 d DU
H16F H 0.3569 0.3681 0.6621 0.088 Uiso 1 1 calc R
H16G H 0.3572 0.3289 0.6606 0.088 Uiso 1 1 calc R
N1E N 0.2949(2) 0.2538(2) 0.5116(3) 0.049(2) Uani 1 1 d DU
C1E C 0.2598(3) 0.2371(3) 0.4949(3) 0.048(3) Uani 1 1 d DU
N2E N 0.2326(2) 0.2237(2) 0.5229(3) 0.056(2) Uani 1 1 d DU
C2E C 0.2506(3) 0.2319(3) 0.5584(4) 0.055(3) Uani 1 1 d DU
H2EA H 0.2386 0.2255 0.5833 0.066 Uiso 1 1 calc R
C3E C 0.2893(3) 0.2512(3) 0.5517(4) 0.052(3) Uani 1 1 d DU
H3EA H 0.3086 0.2609 0.5712 0.063 Uiso 1 1 calc R
C4E C 0.2574(3) 0.2345(3) 0.4541(3) 0.054(3) Uani 1 1 d DU
H4EA H 0.2336 0.2225 0.4409 0.065 Uiso 1 1 calc R
N3E N 0.2906(3) 0.2499(3) 0.4344(3) 0.053(3) Uani 1 1 d DU
C5E C 0.2911(3) 0.2467(4) 0.3928(3) 0.077(4) Uani 1 1 d DU
H5EA H 0.3130 0.2711 0.3833 0.092 Uiso 1 1 calc R
C6E C 0.2993(3) 0.2156(3) 0.3804(3) 0.073(3) Uani 1 1 d DU
C7E C 0.2841(4) 0.1815(3) 0.3999(4) 0.075(4) Uani 1 1 d DU
H7EA H 0.2683 0.1769 0.4221 0.090 Uiso 1 1 calc R
C8E C 0.2917(4) 0.1540(4) 0.3873(5) 0.092(4) Uani 1 1 d DU
H8EA H 0.2809 0.1304 0.4006 0.111 Uiso 1 1 calc R
C9E C 0.3146(5) 0.1603(4) 0.3557(5) 0.099(4) Uani 1 1 d DU
H9EA H 0.3195 0.1409 0.3471 0.119 Uiso 1 1 calc R
C10E C 0.3306(4) 0.1939(4) 0.3365(5) 0.102(5) Uani 1 1 d DU
H10E H 0.3473 0.1987 0.3150 0.123 Uiso 1 1 calc R
C11E C 0.3220(4) 0.2203(4) 0.3485(4) 0.093(4) Uani 1 1 d DU
H11E H 0.3321 0.2434 0.3342 0.112 Uiso 1 1 calc R
C12E C 0.2563(4) 0.2419(4) 0.3711(5) 0.092(5) Uani 1 1 d DU
H12M H 0.2512 0.2622 0.3789 0.138 Uiso 1 1 calc R
H12N H 0.2343 0.2172 0.3776 0.138 Uiso 1 1 calc R
H12O H 0.2609 0.2434 0.3428 0.138 Uiso 1 1 calc R
C13E C 0.1925(3) 0.2005(3) 0.5162(4) 0.056(3) Uani 1 1 d DU
H13I H 0.1868 0.2032 0.4886 0.068 Uiso 1 1 calc R
H13J H 0.1787 0.2094 0.5331 0.068 Uiso 1 1 calc R
C14E C 0.1788(3) 0.1592(3) 0.5249(5) 0.062(3) Uani 1 1 d DU
H14I H 0.1811 0.1562 0.5534 0.074 Uiso 1 1 calc R
H14J H 0.1516 0.1440 0.5179 0.074 Uiso 1 1 calc R
C15E C 0.2005(4) 0.1439(3) 0.5030(5) 0.083(4) Uani 1 1 d DU
H15H H 0.1978 0.1470 0.4747 0.099 Uiso 1 1 calc R
H15I H 0.2278 0.1602 0.5095 0.099 Uiso 1 1 calc R
C16E C 0.1905(4) 0.1047(3) 0.5097(6) 0.078(4) Uani 1 1 d DU
H16H H 0.1643 0.0879 0.5002 0.094 Uiso 1 1 calc R
H16I H 0.1908 0.1005 0.5382 0.094 Uiso 1 1 calc R
N1F N 0.2070(2) -0.0045(2) 0.6052(3) 0.043(2) Uani 1 1 d DU
C1F C 0.1956(3) -0.0128(3) 0.5675(3) 0.054(3) Uani 1 1 d DU
N2F N 0.2266(3) 0.0019(3) 0.5431(3) 0.056(2) Uani 1 1 d DU
C2F C 0.2579(3) 0.0200(3) 0.5665(4) 0.056(3) Uani 1 1 d DU
H2FA H 0.2834 0.0330 0.5575 0.067 Uiso 1 1 calc R
C3F C 0.2467(3) 0.0165(3) 0.6051(4) 0.054(3) Uani 1 1 d DU
H3FA H 0.2628 0.0265 0.6274 0.064 Uiso 1 1 calc R
C4F C 0.1565(3) -0.0320(3) 0.5606(4) 0.059(3) Uani 1 1 d DU
H4FA H 0.1466 -0.0395 0.5349 0.071 Uiso 1 1 calc R
N3F N 0.1331(3) -0.0395(3) 0.5916(4) 0.068(3) Uani 1 1 d DU
C5F C 0.0936(3) -0.0529(3) 0.5857(5) 0.078(4) Uani 1 1 d DU
H5FA H 0.0803 -0.0679 0.6095 0.094 Uiso 1 1 calc R
C6F C 0.0867(3) -0.0201(3) 0.5843(4) 0.108(4) Uani 1 1 d DU
C7F C 0.1058(4) 0.0087(4) 0.5581(5) 0.115(5) Uani 1 1 d DU
H7FA H 0.1240 0.0083 0.5409 0.139 Uiso 1 1 calc R
C8F C 0.0986(5) 0.0384(5) 0.5568(6) 0.132(5) Uani 1 1 d DU
H8FA H 0.1119 0.0582 0.5384 0.159 Uiso 1 1 calc R
C9F C 0.0731(5) 0.0402(5) 0.5810(6) 0.124(5) Uani 1 1 d DU
H9FA H 0.0671 0.0599 0.5784 0.148 Uiso 1 1 calc R
C10F C 0.0563(5) 0.0132(5) 0.6088(6) 0.122(5) Uani 1 1 d DU
H10F H 0.0398 0.0148 0.6274 0.147 Uiso 1 1 calc R
C11F C 0.0631(5) -0.0166(4) 0.6103(6) 0.115(5) Uani 1 1 d DU
H11F H 0.0510 -0.0354 0.6299 0.138 Uiso 1 1 calc R
C12F C 0.0751(3) -0.0792(4) 0.5507(5) 0.089(5) Uani 1 1 d DU
H12P H 0.0799 -0.1005 0.5522 0.134 Uiso 1 1 calc R
H12Q H 0.0858 -0.0651 0.5264 0.134 Uiso 1 1 calc R
H12R H 0.0477 -0.0890 0.5512 0.134 Uiso 1 1 calc R
C13F C 0.2264(3) 0.0026(3) 0.5005(4) 0.067(3) Uani 1 1 d DU
H13K H 0.2012 -0.0170 0.4906 0.081 Uiso 1 1 calc R
H13L H 0.2457 -0.0032 0.4902 0.081 Uiso 1 1 calc R
C14F C 0.2350(3) 0.0415(3) 0.4868(4) 0.068(3) Uani 1 1 d DU
H14K H 0.2608 0.0604 0.4956 0.081 Uiso 1 1 calc R
H14L H 0.2350 0.0417 0.4578 0.081 Uiso 1 1 calc R
C15F C 0.2077(4) 0.0534(3) 0.5011(6) 0.080(4) Uani 1 1 d DU
H15J H 0.2067 0.0518 0.5301 0.095 Uiso 1 1 calc R
H15K H 0.1821 0.0353 0.4911 0.095 Uiso 1 1 calc R
C16F C 0.2173(4) 0.0934(3) 0.4893(5) 0.074(4) Uani 1 1 d DU
H16J H 0.2149 0.0945 0.4605 0.089 Uiso 1 1 calc R
H16K H 0.2439 0.1116 0.4965 0.089 Uiso 1 1 calc R
N1G N 0.3674(3) 0.2708(3) 0.7633(4) 0.068(3) Uani 1 1 d DU
C1G C 0.4033(3) 0.2914(3) 0.7776(3) 0.072(3) Uani 1 1 d DU
N2G N 0.4286(3) 0.3076(3) 0.7476(4) 0.088(3) Uani 1 1 d DU
C2G C 0.4085(3) 0.2972(4) 0.7138(4) 0.083(4) Uani 1 1 d DU
H2GA H 0.4189 0.3037 0.6882 0.099 Uiso 1 1 calc R
C3G C 0.3706(4) 0.2756(4) 0.7225(4) 0.080(4) Uani 1 1 d DU
H3GA H 0.3502 0.2658 0.7043 0.096 Uiso 1 1 calc R
C4G C 0.4071(4) 0.2915(4) 0.8184(4) 0.078(4) Uani 1 1 d DU
H4GA H 0.4312 0.3045 0.8309 0.094 Uiso 1 1 calc R
N3G N 0.3745(3) 0.2721(3) 0.8391(3) 0.073(3) Uani 1 1 d DU
C5G C 0.3752(4) 0.2672(3) 0.8803(4) 0.083(4) Uani 1 1 d DU
H5GA H 0.3519 0.2665 0.8908 0.100 Uiso 1 1 calc R
C6G C 0.3721(3) 0.2306(3) 0.8918(4) 0.086(4) Uani 1 1 d DU
C7G C 0.3523(4) 0.2118(4) 0.9247(4) 0.090(4) Uani 1 1 d DU
H7GA H 0.3406 0.2224 0.9403 0.108 Uiso 1 1 calc R
C8G C 0.3493(4) 0.1782(4) 0.9350(5) 0.088(4) Uani 1 1 d DU
H8GA H 0.3348 0.1652 0.9575 0.106 Uiso 1 1 calc R
C9G C 0.3667(4) 0.1625(4) 0.9140(5) 0.091(4) Uani 1 1 d DU
H9GA H 0.3646 0.1391 0.9217 0.109 Uiso 1 1 calc R
C10G C 0.3870(4) 0.1814(4) 0.8816(5) 0.093(4) Uani 1 1 d DU
H10G H 0.3989 0.1708 0.8663 0.112 Uiso 1 1 calc R
C11G C 0.3902(4) 0.2151(4) 0.8709(5) 0.091(4) Uani 1 1 d DU
H11G H 0.4052 0.2283 0.8488 0.110 Uiso 1 1 calc R
C12G C 0.4091(4) 0.3012(4) 0.9009(5) 0.105(6) Uani 1 1 d DU
H12S H 0.4101 0.3248 0.8930 0.158 Uiso 1 1 calc R
H12T H 0.4328 0.3021 0.8934 0.158 Uiso 1 1 calc R
H12U H 0.4058 0.2982 0.9294 0.158 Uiso 1 1 calc R
C13G C 0.4698(4) 0.3305(4) 0.7513(6) 0.108(4) Uani 1 1 d DU
H13M H 0.4764 0.3423 0.7776 0.129 Uiso 1 1 calc R
H13N H 0.4797 0.3510 0.7315 0.129 Uiso 1 1 calc R
C14G C 0.4879(4) 0.3067(5) 0.7455(7) 0.133(5) Uani 1 1 d DU
H14M H 0.5159 0.3232 0.7460 0.159 Uiso 1 1 calc R
H14N H 0.4807 0.2943 0.7195 0.159 Uiso 1 1 calc R
C15G C 0.4759(6) 0.2759(5) 0.7775(7) 0.150(6) Uani 1 1 d DU
H15L H 0.4855 0.2880 0.8034 0.180 Uiso 1 1 calc R
H15M H 0.4479 0.2607 0.7790 0.180 Uiso 1 1 calc R
C16G C 0.4922(6) 0.2499(5) 0.7676(9) 0.182(7) Uani 1 1 d DU
H16L H 0.4851 0.2405 0.7404 0.218 Uiso 1 1 calc R
H16M H 0.5203 0.2648 0.7690 0.218 Uiso 1 1 calc R
N1H N 0.4643(3) 0.1282(4) 0.6801(5) 0.125(5) Uani 1 1 d DU
C1H C 0.4795(3) 0.1348(4) 0.7171(5) 0.137(5) Uani 1 1 d DU
N2H N 0.4502(4) 0.1179(4) 0.7439(5) 0.159(5) Uani 1 1 d DU
C2H C 0.4171(4) 0.1015(6) 0.7229(6) 0.146(5) Uani 1 1 d DU
H2HA H 0.3924 0.0885 0.7339 0.175 Uiso 1 1 calc R
C3H C 0.4250(4) 0.1065(5) 0.6832(6) 0.137(5) Uani 1 1 d DU
H3HA H 0.4072 0.0971 0.6624 0.165 Uiso 1 1 calc R
C4H C 0.5190(4) 0.1561(5) 0.7188(5) 0.147(5) Uani 1 1 d DU
H4HA H 0.5321 0.1639 0.7430 0.177 Uiso 1 1 calc R
N3H N 0.5376(3) 0.1651(4) 0.6842(5) 0.150(5) Uani 1 1 d DU
C5H C 0.5785(4) 0.1882(5) 0.6854(7) 0.174(6) Uani 1 1 d DU
H5HA H 0.5892 0.1839 0.6608 0.209 Uiso 1 1 calc R
C6H C 0.5900(4) 0.2294(4) 0.6877(6) 0.205(6) Uani 1 1 d DU
C7H C 0.6193(6) 0.2543(5) 0.6648(8) 0.229(7) Uani 1 1 d DU
H7HA H 0.6318 0.2456 0.6477 0.275 Uiso 1 1 calc R
C8H C 0.6307(7) 0.2923(6) 0.6668(10) 0.252(8) Uani 1 1 d DU
H8HA H 0.6510 0.3099 0.6508 0.303 Uiso 1 1 calc R
C9H C 0.6128(7) 0.3051(6) 0.6917(10) 0.242(8) Uani 1 1 d DU
H9HA H 0.6202 0.3312 0.6927 0.291 Uiso 1 1 calc R
C10H C 0.5842(7) 0.2792(6) 0.7148(10) 0.241(8) Uani 1 1 d DU
H10H H 0.5728 0.2878 0.7334 0.290 Uiso 1 1 calc R
C11H C 0.5715(6) 0.2411(6) 0.7118(9) 0.225(8) Uani 1 1 d DU
H11H H 0.5500 0.2232 0.7263 0.270 Uiso 1 1 calc R
C12H C 0.5968(5) 0.1795(6) 0.7211(8) 0.216(10) Uani 1 1 d DU
H12V H 0.5901 0.1528 0.7204 0.325 Uiso 1 1 calc R
H12W H 0.5872 0.1846 0.7454 0.325 Uiso 1 1 calc R
H12X H 0.6244 0.1957 0.7200 0.325 Uiso 1 1 calc R
C13H C 0.4544(5) 0.1191(5) 0.7862(6) 0.175(6) Uani 1 1 d DU
H13O H 0.4813 0.1285 0.7929 0.210 Uiso 1 1 calc R
H13P H 0.4391 0.0931 0.7970 0.210 Uiso 1 1 calc R
C14H C 0.4416(6) 0.1447(5) 0.8047(6) 0.186(7) Uani 1 1 d DU
H14O H 0.4545 0.1535 0.8304 0.223 Uiso 1 1 calc R
H14P H 0.4140 0.1296 0.8097 0.223 Uiso 1 1 calc R
C15H C 0.4496(6) 0.1793(5) 0.7803(9) 0.213(7) Uani 1 1 d DU
H15N H 0.4575 0.1760 0.7539 0.255 Uiso 1 1 calc R
H17B H 0.4254 0.1794 0.7774 0.255 Uiso 1 1 calc R
C16H C 0.4781(7) 0.2164(4) 0.7949(8) 0.205(7) Uani 1 1 d DU
H16N H 0.5003 0.2145 0.8035 0.246 Uiso 1 1 calc R
H16O H 0.4676 0.2221 0.8184 0.246 Uiso 1 1 calc R
N1I N 0.2002(3) -0.0065(3) 0.6848(3) 0.067(3) Uani 1 1 d DU
C1I C 0.2059(3) -0.0353(3) 0.6974(3) 0.064(3) Uani 1 1 d DU
N2I N 0.2311(3) -0.0234(3) 0.7274(4) 0.074(3) Uani 1 1 d DU
C2I C 0.2408(3) 0.0142(3) 0.7341(4) 0.067(3) Uani 1 1 d DU
H2IA H 0.2577 0.0301 0.7538 0.080 Uiso 1 1 calc R
C3I C 0.2219(4) 0.0251(3) 0.7077(4) 0.069(3) Uani 1 1 d DU
H3IA H 0.2236 0.0492 0.7058 0.082 Uiso 1 1 calc R
C4I C 0.1862(3) -0.0693(3) 0.6777(4) 0.060(3) Uani 1 1 d DU
H4IA H 0.1880 -0.0908 0.6851 0.072 Uiso 1 1 calc R
N3I N 0.1646(3) -0.0706(2) 0.6480(3) 0.049(3) Uani 1 1 d DU
C5I C 0.1467(3) -0.1047(3) 0.6247(3) 0.055(3) Uani 1 1 d DU
H5IA H 0.1227 -0.1065 0.6148 0.066 Uiso 1 1 calc R
C6I C 0.1700(3) -0.0998(2) 0.5888(3) 0.069(3) Uani 1 1 d DU
C7I C 0.2094(3) -0.0836(3) 0.5913(4) 0.072(4) Uani 1 1 d DU
H7IA H 0.2214 -0.0749 0.6161 0.087 Uiso 1 1 calc R
C8I C 0.2312(4) -0.0798(4) 0.5595(4) 0.074(4) Uani 1 1 d DU
H8IA H 0.2575 -0.0708 0.5625 0.089 Uiso 1 1 calc R
C9I C 0.2152(4) -0.0890(4) 0.5233(4) 0.090(4) Uani 1 1 d DU
H9IA H 0.2305 -0.0839 0.5007 0.108 Uiso 1 1 calc R
C10I C 0.1764(4) -0.1057(4) 0.5200(4) 0.082(4) Uani 1 1 d DU
H10I H 0.1647 -0.1141 0.4951 0.099 Uiso 1 1 calc R
C11I C 0.1547(4) -0.1103(4) 0.5521(3) 0.070(3) Uani 1 1 d DU
H11I H 0.1280 -0.1212 0.5490 0.085 Uiso 1 1 calc R
C12I C 0.1346(3) -0.1418(3) 0.6455(4) 0.072(4) Uani 1 1 d DU
H12Y H 0.1193 -0.1438 0.6685 0.107 Uiso 1 1 calc R
H12Z H 0.1571 -0.1428 0.6538 0.107 Uiso 1 1 calc R
H13Q H 0.1195 -0.1630 0.6276 0.107 Uiso 1 1 calc R
C13I C 0.2491(3) -0.0427(4) 0.7442(4) 0.093(4) Uani 1 1 d DU
H13R H 0.2348 -0.0699 0.7369 0.112 Uiso 1 1 calc R
H13S H 0.2491 -0.0408 0.7731 0.112 Uiso 1 1 calc R
C14I C 0.2905(4) -0.0244(5) 0.7288(5) 0.111(5) Uani 1 1 d DU
H14Q H 0.3053 0.0016 0.7395 0.133 Uiso 1 1 calc R
H14R H 0.3020 -0.0392 0.7390 0.133 Uiso 1 1 calc R
C15I C 0.2938(4) -0.0226(5) 0.6856(5) 0.116(5) Uani 1 1 d DU
H15O H 0.2814 -0.0087 0.6756 0.139 Uiso 1 1 calc R
H15P H 0.2794 -0.0489 0.6753 0.139 Uiso 1 1 calc R
C16I C 0.3337(4) -0.0040(6) 0.6692(5) 0.133(5) Uani 1 1 d DU
H16P H 0.3458 -0.0191 0.6767 0.159 Uiso 1 1 calc R
H16Q H 0.3490 0.0217 0.6804 0.159 Uiso 1 1 calc R
N1J N 0.4664(4) 0.1337(4) 0.6018(5) 0.122(4) Uani 1 1 d DU
C1J C 0.4575(4) 0.0986(4) 0.5873(4) 0.135(4) Uani 1 1 d DU
N2J N 0.4291(4) 0.0873(4) 0.5606(5) 0.139(4) Uani 1 1 d DU
C2J C 0.4201(5) 0.1146(5) 0.5580(6) 0.129(5) Uani 1 1 d DU
H2JA H 0.4010 0.1139 0.5414 0.155 Uiso 1 1 calc R
C3J C 0.4427(5) 0.1440(5) 0.5828(6) 0.122(5) Uani 1 1 d DU
H3JA H 0.4422 0.1669 0.5863 0.146 Uiso 1 1 calc R
C4J C 0.4795(5) 0.0836(5) 0.6019(6) 0.136(5) Uani 1 1 d DU
H4JA H 0.4790 0.0621 0.5905 0.163 Uiso 1 1 calc R
N3J N 0.5015(4) 0.1018(4) 0.6332(5) 0.134(5) Uani 1 1 d DU
C5J C 0.5221(5) 0.0872(5) 0.6530(5) 0.138(5) Uani 1 1 d DU
H5JA H 0.5476 0.1098 0.6585 0.165 Uiso 1 1 calc R
C6J C 0.5057(4) 0.0715(4) 0.6923(4) 0.161(5) Uani 1 1 d DU
C7J C 0.4668(4) 0.0510(6) 0.6976(7) 0.183(6) Uani 1 1 d DU
H7JA H 0.4507 0.0481 0.6762 0.219 Uiso 1 1 calc R
C8J C 0.4511(6) 0.0347(7) 0.7326(7) 0.212(7) Uani 1 1 d DU
H8JA H 0.4244 0.0184 0.7348 0.254 Uiso 1 1 calc R
C9J C 0.4739(6) 0.0420(8) 0.7647(7) 0.222(7) Uani 1 1 d DU
H9JA H 0.4632 0.0342 0.7901 0.267 Uiso 1 1 calc R
C10J C 0.5127(6) 0.0609(8) 0.7593(6) 0.208(7) Uani 1 1 d DU
H10J H 0.5286 0.0611 0.7797 0.249 Uiso 1 1 calc R
C11J C 0.5285(5) 0.0794(6) 0.7249(5) 0.182(6) Uani 1 1 d DU
H11J H 0.5548 0.0975 0.7235 0.218 Uiso 1 1 calc R
C12J C 0.5303(6) 0.0600(5) 0.6297(6) 0.158(8) Uani 1 1 d DU
H13T H 0.5412 0.0713 0.6042 0.236 Uiso 1 1 calc R
H13U H 0.5067 0.0360 0.6257 0.236 Uiso 1 1 calc R
H13V H 0.5484 0.0553 0.6442 0.236 Uiso 1 1 calc R
C13J C 0.4092(4) 0.0502(5) 0.5434(5) 0.142(5) Uani 1 1 d DU
H13W H 0.4253 0.0383 0.5456 0.171 Uiso 1 1 calc R
H13X H 0.4053 0.0527 0.5152 0.171 Uiso 1 1 calc R
C14J C 0.3716(5) 0.0246(5) 0.5621(6) 0.160(6) Uani 1 1 d DU
H14S H 0.3607 -0.0008 0.5497 0.191 Uiso 1 1 calc R
H14T H 0.3543 0.0345 0.5560 0.191 Uiso 1 1 calc R
C15J C 0.3718(5) 0.0197(6) 0.6059(5) 0.146(5) Uani 1 1 d DU
H15Q H 0.3856 0.0060 0.6119 0.175 Uiso 1 1 calc R
H15R H 0.3860 0.0451 0.6181 0.175 Uiso 1 1 calc R
C16J C 0.3331(5) -0.0014(6) 0.6244(5) 0.139(5) Uani 1 1 d DU
H16R H 0.3194 -0.0274 0.6134 0.167 Uiso 1 1 calc R
H16S H 0.3187 0.0114 0.6171 0.167 Uiso 1 1 calc R
N1K N 0.3365(3) 0.2244(3) 0.4741(3) 0.055(3) Uani 1 1 d DU
C1K C 0.3617(3) 0.2227(3) 0.4489(4) 0.079(3) Uani 1 1 d DU
N2K N 0.3622(3) 0.1900(3) 0.4549(4) 0.091(3) Uani 1 1 d DU
C2K C 0.3363(4) 0.1710(4) 0.4837(4) 0.079(4) Uani 1 1 d DU
H2KA H 0.3305 0.1469 0.4938 0.094 Uiso 1 1 calc R
C3K C 0.3199(4) 0.1915(4) 0.4958(4) 0.073(4) Uani 1 1 d DU
H3KA H 0.3009 0.1844 0.5153 0.087 Uiso 1 1 calc R
C4K C 0.3819(4) 0.2548(3) 0.4248(4) 0.082(4) Uani 1 1 d DU
H4KA H 0.3998 0.2560 0.4061 0.098 Uiso 1 1 calc R
N3K N 0.3750(3) 0.2837(3) 0.4291(4) 0.088(4) Uani 1 1 d DU
C5K C 0.3978(4) 0.3187(3) 0.4092(4) 0.106(4) Uani 1 1 d DU
H5KA H 0.3811 0.3295 0.4027 0.127 Uiso 1 1 calc R
C6K C 0.4292(3) 0.3469(3) 0.4348(4) 0.119(5) Uani 1 1 d DU
C7K C 0.4503(4) 0.3365(4) 0.4581(5) 0.122(5) Uani 1 1 d DU
H7KA H 0.4442 0.3107 0.4585 0.147 Uiso 1 1 calc R
C8K C 0.4796(4) 0.3624(4) 0.4806(6) 0.125(5) Uani 1 1 d DU
H8KA H 0.4943 0.3547 0.4954 0.150 Uiso 1 1 calc R
C9K C 0.4879(5) 0.3995(4) 0.4821(7) 0.138(6) Uani 1 1 d DU
H9KA H 0.5069 0.4171 0.4994 0.165 Uiso 1 1 calc R
C10K C 0.4681(5) 0.4106(4) 0.4580(7) 0.143(6) Uani 1 1 d DU
H10K H 0.4751 0.4367 0.4564 0.171 Uiso 1 1 calc R
C11K C 0.4384(5) 0.3842(4) 0.4367(6) 0.135(6) Uani 1 1 d DU
H11K H 0.4233 0.3919 0.4224 0.162 Uiso 1 1 calc R
C12K C 0.4149(4) 0.3143(5) 0.3701(4) 0.112(6) Uani 1 1 d DU
H13Y H 0.3945 0.2961 0.3531 0.168 Uiso 1 1 calc R
H13Z H 0.4326 0.3051 0.3757 0.168 Uiso 1 1 calc R
H14U H 0.4286 0.3390 0.3569 0.168 Uiso 1 1 calc R
C13K C 0.3870(4) 0.1787(5) 0.4360(5) 0.111(4) Uani 1 1 d DU
H14V H 0.4044 0.1991 0.4180 0.133 Uiso 1 1 calc R
H14W H 0.3715 0.1556 0.4202 0.133 Uiso 1 1 calc R
C14K C 0.4099(4) 0.1709(4) 0.4652(6) 0.135(5) Uani 1 1 d DU
H14X H 0.3923 0.1476 0.4798 0.162 Uiso 1 1 calc R
H14Y H 0.4276 0.1655 0.4506 0.162 Uiso 1 1 calc R
C15K C 0.4323(5) 0.2012(5) 0.4944(6) 0.157(6) Uani 1 1 d DU
H15S H 0.4369 0.1893 0.5174 0.188 Uiso 1 1 calc R
H15T H 0.4165 0.2120 0.5034 0.188 Uiso 1 1 calc R
C16K C 0.4695(5) 0.2331(5) 0.4810(6) 0.166(6) Uani 1 1 d DU
H16T H 0.4658 0.2417 0.4551 0.199 Uiso 1 1 calc R
H16U H 0.4871 0.2232 0.4773 0.199 Uiso 1 1 calc R
N1L N 0.5033(4) 0.1986(3) 0.6420(5) 0.119(4) Uani 1 1 d DU
C1L C 0.5310(4) 0.2266(4) 0.6203(5) 0.133(4) Uani 1 1 d DU
N2L N 0.5300(4) 0.2597(4) 0.6234(5) 0.143(4) Uani 1 1 d DU
C2L C 0.4993(5) 0.2513(4) 0.6462(7) 0.139(5) Uani 1 1 d DU
H2LA H 0.4903 0.2682 0.6521 0.167 Uiso 1 1 calc R
C3L C 0.4834(5) 0.2146(5) 0.6594(7) 0.135(5) Uani 1 1 d DU
H3LA H 0.4628 0.2023 0.6771 0.162 Uiso 1 1 calc R
C4L C 0.5541(5) 0.2166(4) 0.5993(6) 0.125(4) Uani 1 1 d DU
H4LA H 0.5740 0.2342 0.5829 0.150 Uiso 1 1 calc R
N3L N 0.5466(4) 0.1806(4) 0.6035(5) 0.134(4) Uani 1 1 d DU
C5L C 0.5661(5) 0.1668(4) 0.5786(6) 0.136(5) Uani 1 1 d DU
H5LA H 0.5689 0.1471 0.5935 0.163 Uiso 1 1 calc R
C6L C 0.5418(4) 0.1483(4) 0.5434(4) 0.147(5) Uani 1 1 d DU
C7L C 0.5335(6) 0.1132(5) 0.5316(6) 0.166(6) Uani 1 1 d DU
H7LA H 0.5455 0.1013 0.5445 0.199 Uiso 1 1 calc R
C8L C 0.5085(7) 0.0941(6) 0.5019(7) 0.182(6) Uani 1 1 d DU
H8LA H 0.5004 0.0682 0.4968 0.218 Uiso 1 1 calc R
C9L C 0.4955(7) 0.1129(6) 0.4798(7) 0.179(6) Uani 1 1 d DU
H9LA H 0.4790 0.1008 0.4583 0.214 Uiso 1 1 calc R
C10L C 0.5065(7) 0.1496(6) 0.4890(7) 0.178(6) Uani 1 1 d DU
H10L H 0.4997 0.1638 0.4720 0.213 Uiso 1 1 calc R
C11L C 0.5270(6) 0.1667(6) 0.5222(6) 0.159(6) Uani 1 1 d DU
H11L H 0.5309 0.1907 0.5305 0.191 Uiso 1 1 calc R
C12L C 0.6059(4) 0.1981(5) 0.5655(6) 0.143(7) Uani 1 1 d DU
H14Z H 0.6218 0.2098 0.5886 0.214 Uiso 1 1 calc R
H15U H 0.6036 0.2175 0.5506 0.214 Uiso 1 1 calc R
H15V H 0.6175 0.1869 0.5490 0.214 Uiso 1 1 calc R
C13L C 0.5532(5) 0.2938(4) 0.6005(5) 0.150(5) Uani 1 1 d DU
H15W H 0.5746 0.2925 0.5884 0.180 Uiso 1 1 calc R
H15X H 0.5637 0.3165 0.6175 0.180 Uiso 1 1 calc R
C14L C 0.5280(6) 0.2966(5) 0.5683(5) 0.164(6) Uani 1 1 d DU
H15Y H 0.5083 0.3004 0.5810 0.197 Uiso 1 1 calc R
H15Z H 0.5438 0.3191 0.5518 0.197 Uiso 1 1 calc R
C15L C 0.5089(7) 0.2618(6) 0.5425(6) 0.169(6) Uani 1 1 d DU
H16V H 0.4903 0.2400 0.5582 0.203 Uiso 1 1 calc R
H16W H 0.5283 0.2559 0.5327 0.203 Uiso 1 1 calc R
C16L C 0.4885(6) 0.2672(5) 0.5074(6) 0.163(6) Uani 1 1 d DU
H16X H 0.4691 0.2731 0.5173 0.195 Uiso 1 1 calc R
H16Y H 0.5071 0.2893 0.4919 0.195 Uiso 1 1 calc R
N1M N 0.2889(3) 0.6381(3) 0.8378(4) 0.086(4) Uani 1 1 d DU
C1M C 0.2573(3) 0.6387(3) 0.8504(4) 0.090(4) Uani 1 1 d DU
N2M N 0.2274(3) 0.6183(3) 0.8262(4) 0.094(3) Uani 1 1 d DU
C2M C 0.2406(4) 0.6055(4) 0.7968(4) 0.087(4) Uani 1 1 d DU
H2MA H 0.2263 0.5916 0.7747 0.105 Uiso 1 1 calc R
C3M C 0.2783(4) 0.6159(4) 0.8041(5) 0.079(4) Uani 1 1 d DU
H3MA H 0.2936 0.6092 0.7890 0.095 Uiso 1 1 calc R
C4M C 0.2613(4) 0.6586(5) 0.8848(5) 0.116(5) Uani 1 1 d DU
H4MA H 0.2407 0.6601 0.8957 0.140 Uiso 1 1 calc R
N3M N 0.2958(4) 0.6756(4) 0.9018(4) 0.123(4) Uani 1 1 d DU
C5M C 0.3044(5) 0.7007(4) 0.9338(5) 0.144(5) Uani 1 1 d DU
H5MA H 0.3258 0.6993 0.9465 0.173 Uiso 1 1 calc R
C6M C 0.3228(4) 0.7411(3) 0.9230(5) 0.142(5) Uani 1 1 d DU
C7M C 0.3117(6) 0.7538(5) 0.8910(5) 0.145(6) Uani 1 1 d DU
H7MA H 0.2910 0.7361 0.8755 0.174 Uiso 1 1 calc R
C8M C 0.3299(6) 0.7918(5) 0.8809(6) 0.152(6) Uani 1 1 d DU
H8MA H 0.3218 0.7992 0.8581 0.182 Uiso 1 1 calc R
C9M C 0.3590(6) 0.8190(5) 0.9025(7) 0.147(6) Uani 1 1 d DU
H9MA H 0.3705 0.8452 0.8961 0.176 Uiso 1 1 calc R
C10M C 0.3704(6) 0.8063(5) 0.9338(7) 0.161(6) Uani 1 1 d DU
H10M H 0.3913 0.8242 0.9490 0.193 Uiso 1 1 calc R
C11M C 0.3529(5) 0.7689(5) 0.9441(6) 0.160(6) Uani 1 1 d DU
H11M H 0.3617 0.7617 0.9665 0.192 Uiso 1 1 calc R
C12M C 0.2764(7) 0.6893(5) 0.9669(6) 0.170(9) Uani 1 1 d DU
H17C H 0.2656 0.6621 0.9722 0.256 Uiso 1 1 calc R
H17D H 0.2561 0.6944 0.9597 0.256 Uiso 1 1 calc R
H17E H 0.2893 0.7038 0.9904 0.256 Uiso 1 1 calc R
C13M C 0.1911(4) 0.6164(4) 0.8275(5) 0.110(4) Uani 1 1 d DU
H17F H 0.1872 0.6246 0.8535 0.132 Uiso 1 1 calc R
H17G H 0.1705 0.5900 0.8230 0.132 Uiso 1 1 calc R
C14M C 0.1901(4) 0.6428(4) 0.7951(6) 0.105(4) Uani 1 1 d DU
H17H H 0.1924 0.6333 0.7691 0.126 Uiso 1 1 calc R
H17I H 0.1653 0.6418 0.7960 0.126 Uiso 1 1 calc R
C15M C 0.2209(4) 0.6831(3) 0.7992(5) 0.098(4) Uani 1 1 d DU
H17J H 0.2454 0.6837 0.8023 0.117 Uiso 1 1 calc R
H17K H 0.2164 0.6936 0.8235 0.117 Uiso 1 1 calc R
C16M C 0.2245(4) 0.7089(4) 0.7650(6) 0.101(4) Uani 1 1 d DU
H17L H 0.2220 0.6951 0.7403 0.121 Uiso 1 1 calc R
H17M H 0.2029 0.7136 0.7662 0.121 Uiso 1 1 calc R
N1N N 0.2809(3) 0.7739(3) 0.6059(4) 0.076(3) Uani 1 1 d DU
C1N C 0.2750(3) 0.7937(3) 0.6341(4) 0.081(3) Uani 1 1 d DU
N2N N 0.3061(3) 0.8113(3) 0.6574(3) 0.081(3) Uani 1 1 d DU
C2N C 0.3312(4) 0.8010(4) 0.6445(5) 0.082(4) Uani 1 1 d DU
H2NA H 0.3548 0.8077 0.6565 0.098 Uiso 1 1 calc R
C3N C 0.3168(4) 0.7789(4) 0.6111(5) 0.081(4) Uani 1 1 d DU
H3NA H 0.3291 0.7692 0.5950 0.097 Uiso 1 1 calc R
C4N C 0.2397(3) 0.7925(4) 0.6340(4) 0.085(4) Uani 1 1 d DU
H4NA H 0.2331 0.8057 0.6525 0.102 Uiso 1 1 calc R
N3N N 0.2159(3) 0.7705(3) 0.6047(4) 0.083(3) Uani 1 1 d DU
C5N C 0.1772(3) 0.7630(4) 0.6052(5) 0.084(4) Uani 1 1 d DU
H5NA H 0.1684 0.7575 0.5774 0.100 Uiso 1 1 calc R
C6N C 0.1519(3) 0.7281(3) 0.6270(4) 0.095(4) Uani 1 1 d DU
C7N C 0.1166(3) 0.7023(4) 0.6141(5) 0.096(4) Uani 1 1 d DU
H7NA H 0.1083 0.7069 0.5897 0.115 Uiso 1 1 calc R
C8N C 0.0926(4) 0.6702(4) 0.6343(5) 0.102(4) Uani 1 1 d DU
H8NA H 0.0679 0.6535 0.6243 0.122 Uiso 1 1 calc R
C9N C 0.1038(4) 0.6620(5) 0.6688(5) 0.109(5) Uani 1 1 d DU
H9NA H 0.0873 0.6399 0.6834 0.131 Uiso 1 1 calc R
C10N C 0.1394(4) 0.6866(5) 0.6815(5) 0.121(5) Uani 1 1 d DU
H10N H 0.1484 0.6809 0.7046 0.145 Uiso 1 1 calc R
C11N C 0.1625(4) 0.7194(4) 0.6618(5) 0.115(5) Uani 1 1 d DU
H11N H 0.1867 0.7366 0.6725 0.138 Uiso 1 1 calc R
C12N C 0.1728(4) 0.7966(4) 0.6170(7) 0.110(6) Uani 1 1 d DU
H17N H 0.1899 0.8188 0.6013 0.165 Uiso 1 1 calc R
H17O H 0.1790 0.8022 0.6448 0.165 Uiso 1 1 calc R
H17P H 0.1465 0.7904 0.6125 0.165 Uiso 1 1 calc R
C13N C 0.3095(4) 0.8329(3) 0.6925(4) 0.089(4) Uani 1 1 d DU
H17Q H 0.2903 0.8410 0.6921 0.107 Uiso 1 1 calc R
H17R H 0.3349 0.8559 0.6934 0.107 Uiso 1 1 calc R
C14N C 0.3037(4) 0.8084(4) 0.7288(4) 0.101(4) Uani 1 1 d DU
H17S H 0.3063 0.8235 0.7525 0.122 Uiso 1 1 calc R
H17T H 0.3240 0.8017 0.7296 0.122 Uiso 1 1 calc R
C15N C 0.2649(4) 0.7719(4) 0.7294(6) 0.103(4) Uani 1 1 d DU
H17U H 0.2448 0.7788 0.7308 0.124 Uiso 1 1 calc R
H17V H 0.2616 0.7580 0.7046 0.124 Uiso 1 1 calc R
C16N C 0.2601(4) 0.7461(4) 0.7633(6) 0.115(5) Uani 1 1 d DU
H17W H 0.2817 0.7413 0.7628 0.138 Uiso 1 1 calc R
H17X H 0.2622 0.7600 0.7878 0.138 Uiso 1 1 calc R
N1P N 0.4855(3) 0.7826(3) 0.6008(4) 0.077(3) Uani 1 1 d DU
C1P C 0.4941(3) 0.8184(3) 0.5894(3) 0.085(4) Uani 1 1 d DU
N2P N 0.4769(3) 0.8324(3) 0.6125(4) 0.092(3) Uani 1 1 d DU
C2P C 0.4581(4) 0.8057(4) 0.6409(5) 0.085(4) Uani 1 1 d DU
H2PA H 0.4444 0.8080 0.6622 0.102 Uiso 1 1 calc R
C3P C 0.4624(4) 0.7746(4) 0.6333(5) 0.086(4) Uani 1 1 d DU
H3PA H 0.4514 0.7517 0.6479 0.103 Uiso 1 1 calc R
C4P C 0.5155(3) 0.8320(4) 0.5552(4) 0.077(4) Uani 1 1 d DU
H4PA H 0.5214 0.8559 0.5445 0.093 Uiso 1 1 calc R
N3P N 0.5275(3) 0.8102(3) 0.5378(3) 0.087(4) Uani 1 1 d DU
C5P C 0.5497(4) 0.8225(4) 0.5026(4) 0.089(4) Uani 1 1 d DU
H5PA H 0.5673 0.8120 0.5042 0.107 Uiso 1 1 calc R
C6P C 0.5248(3) 0.8034(3) 0.4672(3) 0.104(4) Uani 1 1 d DU
C7P C 0.5350(4) 0.7859(4) 0.4397(5) 0.108(5) Uani 1 1 d DU
H7PA H 0.5580 0.7857 0.4430 0.130 Uiso 1 1 calc R
C8P C 0.5135(5) 0.7690(5) 0.4079(5) 0.125(5) Uani 1 1 d DU
H8PA H 0.5212 0.7566 0.3894 0.150 Uiso 1 1 calc R
C9P C 0.4807(5) 0.7697(5) 0.4024(6) 0.141(6) Uani 1 1 d DU
H9PA H 0.4662 0.7590 0.3793 0.169 Uiso 1 1 calc R
C10P C 0.4684(5) 0.7859(6) 0.4298(6) 0.143(6) Uani 1 1 d DU
H10O H 0.4449 0.7853 0.4266 0.171 Uiso 1 1 calc R
C11P C 0.4910(4) 0.8031(5) 0.4624(5) 0.129(5) Uani 1 1 d DU
H11O H 0.4832 0.8147 0.4816 0.155 Uiso 1 1 calc R
C12P C 0.5751(4) 0.8646(3) 0.4950(5) 0.090(5) Uani 1 1 d DU
H17Y H 0.5913 0.8765 0.5179 0.135 Uiso 1 1 calc R
H17Z H 0.5594 0.8762 0.4902 0.135 Uiso 1 1 calc R
H18A H 0.5910 0.8682 0.4720 0.135 Uiso 1 1 calc R
C13P C 0.4783(4) 0.8680(4) 0.6081(5) 0.100(4) Uani 1 1 d DU
H18B H 0.4961 0.8826 0.5868 0.120 Uiso 1 1 calc R
H18C H 0.4880 0.8828 0.6326 0.120 Uiso 1 1 calc R
C14P C 0.4394(4) 0.8630(5) 0.5988(5) 0.111(5) Uani 1 1 d DU
H18D H 0.4237 0.8544 0.6229 0.133 Uiso 1 1 calc R
H18E H 0.4427 0.8881 0.5917 0.133 Uiso 1 1 calc R
C15P C 0.4182(5) 0.8356(5) 0.5665(5) 0.134(5) Uani 1 1 d DU
H18F H 0.4215 0.8133 0.5696 0.161 Uiso 1 1 calc R
H18G H 0.3909 0.8268 0.5697 0.161 Uiso 1 1 calc R
C16P C 0.4293(6) 0.8500(5) 0.5261(5) 0.159(6) Uani 1 1 d DU
H18H H 0.4211 0.8689 0.5216 0.191 Uiso 1 1 calc R
H18R H 0.4574 0.8640 0.5250 0.191 Uiso 1 1 calc R
N1Q N 0.2644(3) 0.7293(3) 0.5348(4) 0.085(3) Uani 1 1 d DU
C1Q C 0.2835(3) 0.7538(4) 0.5046(4) 0.104(4) Uani 1 1 d DU
N2Q N 0.2997(3) 0.7375(4) 0.4816(4) 0.106(3) Uani 1 1 d DU
C2Q C 0.2902(4) 0.7033(4) 0.4976(5) 0.105(4) Uani 1 1 d DU
H2QA H 0.2972 0.6860 0.4874 0.126 Uiso 1 1 calc R
C3Q C 0.2688(4) 0.6977(4) 0.5310(5) 0.092(4) Uani 1 1 d DU
H3QA H 0.2590 0.6763 0.5480 0.110 Uiso 1 1 calc R
C4Q C 0.2827(4) 0.7882(4) 0.5045(5) 0.097(4) Uani 1 1 d DU
H4QA H 0.2964 0.8077 0.4859 0.117 Uiso 1 1 calc R
N3Q N 0.2611(3) 0.7914(3) 0.5329(4) 0.096(4) Uani 1 1 d DU
C5Q C 0.2601(4) 0.8262(4) 0.5352(5) 0.102(4) Uani 1 1 d DU
H5QA H 0.2346 0.8200 0.5455 0.123 Uiso 1 1 calc R
C6Q C 0.2897(4) 0.8534(3) 0.5638(4) 0.115(4) Uani 1 1 d DU
C7Q C 0.2806(5) 0.8713(4) 0.5922(5) 0.119(5) Uani 1 1 d DU
H7QA H 0.2551 0.8662 0.5939 0.143 Uiso 1 1 calc R
C8Q C 0.3071(5) 0.8966(4) 0.6184(5) 0.117(5) Uani 1 1 d DU
H8QA H 0.2995 0.9077 0.6382 0.140 Uiso 1 1 calc R
C9Q C 0.3439(5) 0.9055(5) 0.6159(6) 0.127(5) Uani 1 1 d DU
H9QA H 0.3627 0.9243 0.6325 0.152 Uiso 1 1 calc R
C10Q C 0.3529(5) 0.8867(5) 0.5889(6) 0.123(5) Uani 1 1 d DU
H10P H 0.3782 0.8913 0.5879 0.148 Uiso 1 1 calc R
C11Q C 0.3266(4) 0.8612(4) 0.5630(6) 0.115(5) Uani 1 1 d DU
H11P H 0.3341 0.8489 0.5443 0.138 Uiso 1 1 calc R
C12Q C 0.2658(5) 0.8465(4) 0.4956(5) 0.121(7) Uani 1 1 d DU
H18I H 0.2464 0.8292 0.4770 0.182 Uiso 1 1 calc R
H18J H 0.2910 0.8539 0.4854 0.182 Uiso 1 1 calc R
H18K H 0.2634 0.8691 0.4992 0.182 Uiso 1 1 calc R
C13Q C 0.3209(4) 0.7541(5) 0.4459(5) 0.126(5) Uani 1 1 d DU
H18L H 0.3160 0.7743 0.4366 0.152 Uiso 1 1 calc R
H18M H 0.3125 0.7344 0.4252 0.152 Uiso 1 1 calc R
C14Q C 0.3633(4) 0.7708(6) 0.4533(6) 0.152(6) Uani 1 1 d DU
H18N H 0.3691 0.7499 0.4549 0.183 Uiso 1 1 calc R
H18O H 0.3777 0.7872 0.4309 0.183 Uiso 1 1 calc R
C15Q C 0.3764(5) 0.7937(6) 0.4902(6) 0.169(6) Uani 1 1 d DU
H18P H 0.3602 0.8052 0.4945 0.202 Uiso 1 1 calc R
H18Q H 0.3714 0.7759 0.5122 0.202 Uiso 1 1 calc R
C16Q C 0.4156(5) 0.8238(6) 0.4930(5) 0.173(6) Uani 1 1 d DU
H18S H 0.4213 0.8393 0.4690 0.207 Uiso 1 1 calc R
H18T H 0.4314 0.8115 0.4919 0.207 Uiso 1 1 calc R
Fe1 Fe 0.16462(5) -0.02226(5) 0.64152(8) 0.0557(6) Uani 1 1 d .
Fe2 Fe 0.33584(5) 0.27183(5) 0.47222(8) 0.0639(6) Uani 1 1 d .
Fe3 Fe 0.32795(6) 0.24698(6) 0.80358(8) 0.0657(6) Uani 1 1 d .
Fe4 Fe 0.50373(7) 0.15095(7) 0.64125(10) 0.0944(10) Uani 1 1 d .
Fe5 Fe 0.3333 0.6667 0.86953(16) 0.0968(15) Uani 1 3 d S
Fe6 Fe 0.23792(6) 0.74800(6) 0.57011(10) 0.0802(8) Uani 1 1 d .
B1A B 0.8372(3) 0.8183(3) 0.1346(4) 0.091(5) Uiso 1 1 d DU
F1A F 0.8680(2) 0.8532(2) 0.1256(3) 0.097(3) Uiso 1 1 d DU
F2A F 0.8405(2) 0.8069(2) 0.1704(3) 0.098(3) Uiso 1 1 d DU
F3A F 0.8345(2) 0.7931(2) 0.1070(3) 0.104(3) Uiso 1 1 d DU
F4A F 0.80547(19) 0.8219(2) 0.1330(3) 0.083(2) Uiso 1 1 d DU
B1B B 0.8558(4) 0.6322(4) 0.2155(5) 0.187(9) Uiso 1 1 d DU
F1B F 0.8742(4) 0.6363(4) 0.1810(4) 0.196(6) Uiso 1 1 d DU
F2B F 0.8192(2) 0.6039(2) 0.2123(4) 0.117(3) Uiso 1 1 d DU
F3B F 0.8726(4) 0.6245(4) 0.2455(5) 0.210(6) Uiso 1 1 d DU
F4B F 0.8575(3) 0.6656(3) 0.2238(5) 0.168(5) Uiso 1 1 d DU
B1C B 0.3570(4) 0.8551(4) 0.1389(4) 0.103(6) Uiso 1 1 d DU
F1C F 0.3521(3) 0.8194(2) 0.1442(4) 0.137(4) Uiso 1 1 d DU
F2C F 0.3735(3) 0.8690(3) 0.1035(3) 0.121(3) Uiso 1 1 d DU
F3C F 0.3217(2) 0.8516(2) 0.1377(3) 0.102(3) Uiso 1 1 d DU
F4C F 0.3771(3) 0.8781(3) 0.1683(3) 0.138(4) Uiso 1 1 d DU
B1D B 0.1157(4) 0.7829(4) 0.0699(5) 0.151(8) Uiso 1 1 d DU
F1D F 0.0938(4) 0.7621(4) 0.1004(4) 0.208(6) Uiso 1 1 d DU
F2D F 0.0994(3) 0.7642(3) 0.0360(4) 0.136(4) Uiso 1 1 d DU
F3D F 0.1186(4) 0.8180(3) 0.0689(5) 0.183(5) Uiso 1 1 d DU
F4D F 0.1506(3) 0.7874(3) 0.0735(4) 0.163(5) Uiso 1 1 d DU
B1E B 0.9006(4) 0.7892(4) 0.9475(5) 0.221(9) Uiso 1 1 d DU
F1E F 0.9340(3) 0.7994(3) 0.9665(4) 0.163(5) Uiso 1 1 d DU
F2E F 0.8751(3) 0.7897(3) 0.9727(4) 0.171(5) Uiso 1 1 d DU
F3E F 0.8852(4) 0.7534(3) 0.9330(5) 0.190(6) Uiso 1 1 d DU
F4E F 0.9075(5) 0.8137(5) 0.9178(5) 0.275(9) Uiso 1 1 d DU
B1G B 0.0482(4) 0.7092(4) 0.3193(5) 0.186(9) Uiso 1 1 d DU
F1G F 0.0532(4) 0.6804(3) 0.3056(5) 0.180(5) Uiso 1 1 d DU
F2G F 0.0686(4) 0.7248(4) 0.3520(4) 0.185(6) Uiso 1 1 d DU
F3G F 0.0585(4) 0.7352(4) 0.2903(5) 0.224(7) Uiso 1 1 d DU
F4G F 0.0105(3) 0.6930(4) 0.3272(6) 0.225(7) Uiso 1 1 d DU
B1F B 0.0539(4) 0.6043(4) 0.5330(5) 0.173(8) Uiso 1 1 d DU
F1F F 0.0878(3) 0.6113(3) 0.5176(4) 0.159(5) Uiso 1 1 d DU
F2F F 0.0267(3) 0.5841(3) 0.5063(4) 0.155(4) Uiso 1 1 d DU
F3F F 0.0563(3) 0.6381(3) 0.5403(4) 0.162(5) Uiso 1 1 d DU
F4F F 0.0461(4) 0.5844(4) 0.5671(4) 0.216(6) Uiso 1 1 d DU
B1H B 0.1457(4) 0.5643(4) 0.7187(6) 0.200(9) Uiso 1 1 d DU
F1H F 0.1426(5) 0.5551(5) 0.7574(5) 0.248(8) Uiso 1 1 d DU
F2H F 0.1830(3) 0.5846(4) 0.7084(6) 0.206(6) Uiso 1 1 d DU
F3H F 0.1297(4) 0.5865(4) 0.7119(5) 0.195(6) Uiso 1 1 d DU
F4H F 0.1269(3) 0.5317(3) 0.6981(5) 0.185(5) Uiso 1 1 d DU
B1I B 0.3333 0.6667 0.4144(7) 0.175(13) Uiso 1 3 d SDU
F1I F 0.3078(4) 0.6767(5) 0.4013(6) 0.218(7) Uiso 1 1 d DU
F2I F 0.3333 0.6667 0.4542(6) 0.120(6) Uiso 1 3 d SDU
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1A N1A C3A 105.2(8) . .
C1A N1A Fe1 112.5(6) . .
C3A N1A Fe1 142.2(7) . .
N1A C1A N2A 112.3(8) . .
N1A C1A C4A 116.0(8) . .
N2A C1A C4A 131.6(10) . .
C2A N2A C1A 104.3(8) . .
C2A N2A C13A 129.2(9) . .
C1A N2A C13A 126.2(10) . .
N2A C2A C3A 110.3(10) . .
N2A C2A H2AA 124.9 . .
C3A C2A H2AA 124.9 . .
C2A C3A N1A 107.9(9) . .
C2A C3A H3AA 126.1 . .
N1A C3A H3AA 126.1 . .
N3A C4A C1A 115.6(9) . .
N3A C4A H4AA 122.2 . .
C1A C4A H4AA 122.2 . .
C4A N3A C5A 118.9(9) . .
C4A N3A Fe1 112.0(6) . .
C5A N3A Fe1 128.6(7) . .
N3A C5A C6A 113.2(9) . .
N3A C5A C12A 114.5(9) . .
C6A C5A C12A 112.4(9) . .
N3A C5A H5AA 105.2 . .
C6A C5A H5AA 105.2 . .
C12A C5A H5AA 105.2 . .
C11A C6A C7A 117.2(11) . .
C11A C6A C5A 121.6(10) . .
C7A C6A C5A 121.3(10) . .
C8A C7A C6A 122.2(12) . .
C8A C7A H7AA 118.9 . .
C6A C7A H7AA 118.9 . .
C7A C8A C9A 120.1(12) . .
C7A C8A H8AA 119.9 . .
C9A C8A H8AA 119.9 . .
C10A C9A C8A 117.6(12) . .
C10A C9A H9AA 121.2 . .
C8A C9A H9AA 121.2 . .
C9A C10A C11A 122.2(13) . .
C9A C10A H10A 118.9 . .
C11A C10A H10A 118.9 . .
C10A C11A C6A 120.6(12) . .
C10A C11A H11A 119.7 . .
C6A C11A H11A 119.7 . .
C5A C12A H12A 109.5 . .
C5A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C5A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
N2A C13A C14A 114.1(9) . .
N2A C13A H13A 108.7 . .
C14A C13A H13A 108.7 . .
N2A C13A H13B 108.7 . .
C14A C13A H13B 108.7 . .
H13A C13A H13B 107.6 . .
C13A C14A C15A 116.7(10) . .
C13A C14A H14A 108.1 . .
C15A C14A H14A 108.1 . .
C13A C14A H14B 108.1 . .
C15A C14A H14B 108.1 . .
H14A C14A H14B 107.3 . .
C16A C15A C14A 118.7(12) . .
C16A C15A H15A 107.6 . .
C14A C15A H15A 107.6 . .
C16A C15A H16A 107.6 . .
C14A C15A H16A 107.6 . .
H15A C15A H16A 107.1 . .
C15A C16A C16B 121.4(13) . .
C15A C16A H16Z 107.0 . .
C16B C16A H16Z 107.0 . .
C15A C16A H17A 107.0 . .
C16B C16A H17A 107.0 . .
H16Z C16A H17A 106.7 . .
C1B N1B C3B 105.2(8) . .
C1B N1B Fe3 113.7(7) . .
C3B N1B Fe3 140.9(8) . .
C2B C3B N1B 107.9(10) . .
C2B C3B H3BA 126.0 . .
N1B C3B H3BA 126.0 . .
N2B C2B C3B 109.5(10) . .
N2B C2B H2BA 125.2 . .
C3B C2B H2BA 125.2 . .
C1B N2B C2B 105.0(9) . .
C1B N2B C13B 127.6(10) . .
C2B N2B C13B 127.3(10) . .
N2B C1B N1B 112.2(9) . .
N2B C1B C4B 131.7(10) . .
N1B C1B C4B 116.1(8) . .
N3B C4B C1B 117.3(9) . .
N3B C4B H4BA 121.4 . .
C1B C4B H4BA 121.4 . .
C4B N3B C5B 121.0(10) . .
C4B N3B Fe3 109.9(7) . .
C5B N3B Fe3 128.9(8) . .
N3B C5B C6B 111.4(9) . .
N3B C5B C12B 115.6(10) . .
C6B C5B C12B 107.8(9) . .
N3B C5B H5BA 107.2 . .
C6B C5B H5BA 107.2 . .
C12B C5B H5BA 107.2 . .
C11B C6B C7B 115.8(10) . .
C11B C6B C5B 123.6(9) . .
C7B C6B C5B 120.6(9) . .
C8B C7B C6B 122.3(12) . .
C8B C7B H7BA 118.9 . .
C6B C7B H7BA 118.9 . .
C7B C8B C9B 121.1(12) . .
C7B C8B H8BA 119.5 . .
C9B C8B H8BA 119.5 . .
C8B C9B C10B 117.6(12) . .
C8B C9B H9BA 121.2 . .
C10B C9B H9BA 121.2 . .
C11B C10B C9B 120.2(12) . .
C11B C10B H10B 119.9 . .
C9B C10B H10B 119.9 . .
C10B C11B C6B 122.6(11) . .
C10B C11B H11B 118.7 . .
C6B C11B H11B 118.7 . .
C5B C12B H12D 109.5 . .
C5B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C5B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N2B C13B C14B 111.7(10) . .
N2B C13B H13C 109.3 . .
C14B C13B H13C 109.3 . .
N2B C13B H13D 109.3 . .
C14B C13B H13D 109.3 . .
H13C C13B H13D 107.9 . .
C13B C14B C15B 115.1(10) . .
C13B C14B H14C 108.5 . .
C15B C14B H14C 108.5 . .
C13B C14B H14D 108.5 . .
C15B C14B H14D 108.5 . .
H14C C14B H14D 107.5 . .
C16B C15B C14B 114.4(10) . .
C16B C15B H15B 108.7 . .
C14B C15B H15B 108.7 . .
C16B C15B H15C 108.7 . .
C14B C15B H15C 108.7 . .
H15B C15B H15C 107.6 . .
C16A C16B C15B 112.6(11) . .
C16A C16B H16B 109.1 . .
C15B C16B H16B 109.1 . .
C16A C16B H16C 109.1 . .
C15B C16B H16C 109.1 . .
H16B C16B H16C 107.8 . .
C3C N1C C1C 107.7(9) . .
C3C N1C Fe3 139.0(8) . .
C1C N1C Fe3 113.2(6) . .
N2C C1C N1C 108.8(8) . .
N2C C1C C4C 134.6(10) . .
N1C C1C C4C 116.3(8) . .
C2C N2C C1C 107.3(8) . .
C2C N2C C13C 128.0(9) . .
C1C N2C C13C 124.4(9) . .
N2C C2C C3C 108.9(9) . .
N2C C2C H2CA 125.5 . .
C3C C2C H2CA 125.5 . .
N1C C3C C2C 107.2(9) . .
N1C C3C H3CA 126.4 . .
C2C C3C H3CA 126.4 . .
N3C C4C C1C 116.4(9) . .
N3C C4C H4CA 121.8 . .
C1C C4C H4CA 121.8 . .
C4C N3C C5C 120.5(10) . .
C4C N3C Fe3 111.6(7) . .
C5C N3C Fe3 127.8(9) . .
N3C C5C C6C 110.7(9) . .
N3C C5C C12C 116.0(10) . .
C6C C5C C12C 110.7(9) . .
N3C C5C H5CA 106.3 . .
C6C C5C H5CA 106.3 . .
C12C C5C H5CA 106.3 . .
C7C C6C C11C 117.1(12) . .
C7C C6C C5C 121.6(10) . .
C11C C6C C5C 121.3(11) . .
C6C C7C C8C 122.3(13) . .
C6C C7C H7CA 118.8 . .
C8C C7C H7CA 118.8 . .
C9C C8C C7C 120.4(14) . .
C9C C8C H8CA 119.8 . .
C7C C8C H8CA 119.8 . .
C8C C9C C10C 118.1(14) . .
C8C C9C H9CA 121.0 . .
C10C C9C H9CA 121.0 . .
C9C C10C C11C 121.5(14) . .
C9C C10C H10C 119.3 . .
C11C C10C H10C 119.3 . .
C6C C11C C10C 120.6(13) . .
C6C C11C H11C 119.7 . .
C10C C11C H11C 119.7 . .
C5C C12C H12G 109.5 . .
C5C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C5C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
N2C C13C C14C 111.5(9) . .
N2C C13C H13E 109.3 . .
C14C C13C H13E 109.3 . .
N2C C13C H13F 109.3 . .
C14C C13C H13F 109.3 . .
H13E C13C H13F 108.0 . .
C13C C14C C15C 114.3(10) . .
C13C C14C H14E 108.7 . .
C15C C14C H14E 108.7 . .
C13C C14C H14F 108.7 . .
C15C C14C H14F 108.7 . .
H14E C14C H14F 107.6 . .
C16C C15C C14C 114.5(11) . .
C16C C15C H15D 108.6 . .
C14C C15C H15D 108.6 . .
C16C C15C H15E 108.6 . .
C14C C15C H15E 108.6 . .
H15D C15C H15E 107.6 . .
C15C C16C C16D 113.4(11) . .
C15C C16C H16D 108.9 . .
C16D C16C H16D 108.9 . .
C15C C16C H16E 108.9 . .
C16D C16C H16E 108.9 . .
H16D C16C H16E 107.7 . .
C1D N1D C3D 106.9(9) . .
C1D N1D Fe2 112.5(6) . .
C3D N1D Fe2 139.7(7) . .
N2D C1D N1D 110.3(9) . .
N2D C1D C4D 132.6(10) . .
N1D C1D C4D 117.0(8) . .
C1D N2D C2D 105.4(9) . .
C1D N2D C13D 126.6(10) . .
C2D N2D C13D 127.6(10) . .
C3D C2D N2D 111.5(10) . .
C3D C2D H2DA 124.2 . .
N2D C2D H2DA 124.2 . .
C2D C3D N1D 105.5(10) . .
C2D C3D H3DA 127.3 . .
N1D C3D H3DA 127.3 . .
N3D C4D C1D 115.9(8) . .
N3D C4D H4DA 122.0 . .
C1D C4D H4DA 122.0 . .
C4D N3D C5D 119.7(9) . .
C4D N3D Fe2 110.8(7) . .
C5D N3D Fe2 128.9(8) . .
N3D C5D C12D 117.2(9) . .
N3D C5D C6D 110.2(9) . .
C12D C5D C6D 110.2(9) . .
N3D C5D H5DA 106.1 . .
C12D C5D H5DA 106.1 . .
C6D C5D H5DA 106.1 . .
C11D C6D C7D 117.6(11) . .
C11D C6D C5D 120.9(11) . .
C7D C6D C5D 121.5(10) . .
C6D C7D C8D 122.3(12) . .
C6D C7D H7DA 118.9 . .
C8D C7D H7DA 118.9 . .
C9D C8D C7D 118.0(13) . .
C9D C8D H8DA 121.0 . .
C7D C8D H8DA 121.0 . .
C10D C9D C8D 121.7(13) . .
C10D C9D H9DA 119.1 . .
C8D C9D H9DA 119.1 . .
C9D C10D C11D 118.0(13) . .
C9D C10D H10D 121.0 . .
C11D C10D H10D 121.0 . .
C6D C11D C10D 122.3(13) . .
C6D C11D H11D 118.9 . .
C10D C11D H11D 118.9 . .
C5D C12D H12J 109.5 . .
C5D C12D H12K 109.5 . .
H12J C12D H12K 109.5 . .
C5D C12D H12L 109.5 . .
H12J C12D H12L 109.5 . .
H12K C12D H12L 109.5 . .
N2D C13D C14D 110.7(9) . .
N2D C13D H13G 109.5 . .
C14D C13D H13G 109.5 . .
N2D C13D H13H 109.5 . .
C14D C13D H13H 109.5 . .
H13G C13D H13H 108.1 . .
C15D C14D C13D 112.3(10) . .
C15D C14D H14G 109.1 . .
C13D C14D H14G 109.1 . .
C15D C14D H14H 109.1 . .
C13D C14D H14H 109.1 . .
H14G C14D H14H 107.9 . .
C16D C15D C14D 112.8(11) . .
C16D C15D H15F 109.0 . .
C14D C15D H15F 109.0 . .
C16D C15D H15G 109.0 . .
C14D C15D H15G 109.0 . .
H15F C15D H15G 107.8 . .
C15D C16D C16C 112.0(11) . .
C15D C16D H16F 109.2 . .
C16C C16D H16F 109.2 . .
C15D C16D H16G 109.2 . .
C16C C16D H16G 109.2 . .
H16F C16D H16G 107.9 . .
C1E N1E C3E 106.5(8) . .
C1E N1E Fe2 112.4(7) . .
C3E N1E Fe2 141.1(7) . .
N2E C1E N1E 110.3(9) . .
N2E C1E C4E 131.4(10) . .
N1E C1E C4E 118.1(8) . .
C1E N2E C2E 107.4(9) . .
C1E N2E C13E 125.6(10) . .
C2E N2E C13E 126.5(9) . .
N2E C2E C3E 108.1(10) . .
N2E C2E H2EA 126.0 . .
C3E C2E H2EA 126.0 . .
C2E C3E N1E 107.7(9) . .
C2E C3E H3EA 126.1 . .
N1E C3E H3EA 126.1 . .
N3E C4E C1E 116.3(9) . .
N3E C4E H4EA 121.8 . .
C1E C4E H4EA 121.8 . .
C4E N3E C5E 120.7(9) . .
C4E N3E Fe2 111.2(7) . .
C5E N3E Fe2 127.8(8) . .
N3E C5E C6E 111.8(9) . .
N3E C5E C12E 116.1(9) . .
C6E C5E C12E 109.6(9) . .
N3E C5E H5EA 106.2 . .
C6E C5E H5EA 106.2 . .
C12E C5E H5EA 106.2 . .
C11E C6E C7E 117.1(10) . .
C11E C6E C5E 120.9(10) . .
C7E C6E C5E 122.0(9) . .
C8E C7E C6E 120.0(12) . .
C8E C7E H7EA 120.0 . .
C6E C7E H7EA 120.0 . .
C9E C8E C7E 120.6(13) . .
C9E C8E H8EA 119.7 . .
C7E C8E H8EA 119.7 . .
C10E C9E C8E 120.6(13) . .
C10E C9E H9EA 119.7 . .
C8E C9E H9EA 119.7 . .
C11E C10E C9E 118.2(13) . .
C11E C10E H10E 120.9 . .
C9E C10E H10E 120.9 . .
C10E C11E C6E 123.4(13) . .
C10E C11E H11E 118.3 . .
C6E C11E H11E 118.3 . .
C5E C12E H12M 109.5 . .
C5E C12E H12N 109.5 . .
H12M C12E H12N 109.5 . .
C5E C12E H12O 109.5 . .
H12M C12E H12O 109.5 . .
H12N C12E H12O 109.5 . .
N2E C13E C14E 111.4(8) . .
N2E C13E H13I 109.3 . .
C14E C13E H13I 109.3 . .
N2E C13E H13J 109.3 . .
C14E C13E H13J 109.3 . .
H13I C13E H13J 108.0 . .
C15E C14E C13E 113.3(9) . .
C15E C14E H14I 108.9 . .
C13E C14E H14I 108.9 . .
C15E C14E H14J 108.9 . .
C13E C14E H14J 108.9 . .
H14I C14E H14J 107.7 . .
C16E C15E C14E 118.4(11) . .
C16E C15E H15H 107.7 . .
C14E C15E H15H 107.7 . .
C16E C15E H15I 107.7 . .
C14E C15E H15I 107.7 . .
H15H C15E H15I 107.1 . .
C15E C16E C16F 113.9(10) . .
C15E C16E H16H 108.8 . .
C16F C16E H16H 108.8 . .
C15E C16E H16I 108.8 . .
C16F C16E H16I 108.8 . .
H16H C16E H16I 107.7 . .
C1F N1F C3F 107.4(9) . .
C1F N1F Fe1 112.4(6) . .
C3F N1F Fe1 140.0(8) . .
N1F C1F N2F 109.9(9) . .
N1F C1F C4F 116.9(8) . .
N2F C1F C4F 133.1(10) . .
C2F N2F C1F 106.6(10) . .
C2F N2F C13F 126.0(9) . .
C1F N2F C13F 126.9(9) . .
N2F C2F C3F 109.5(10) . .
N2F C2F H2FA 125.2 . .
C3F C2F H2FA 125.2 . .
C2F C3F N1F 106.5(9) . .
C2F C3F H3FA 126.7 . .
N1F C3F H3FA 126.7 . .
N3F C4F C1F 118.1(10) . .
N3F C4F H4FA 121.0 . .
C1F C4F H4FA 121.0 . .
C4F N3F C5F 120.3(10) . .
C4F N3F Fe1 109.1(7) . .
C5F N3F Fe1 130.1(9) . .
N3F C5F C6F 109.9(8) . .
N3F C5F C12F 116.5(9) . .
C6F C5F C12F 110.8(9) . .
N3F C5F H5FA 106.4 . .
C6F C5F H5FA 106.4 . .
C12F C5F H5FA 106.4 . .
C11F C6F C7F 117.6(11) . .
C11F C6F C5F 122.0(10) . .
C7F C6F C5F 120.3(10) . .
C6F C7F C8F 119.5(12) . .
C6F C7F H7FA 120.3 . .
C8F C7F H7FA 120.3 . .
C9F C8F C7F 122.1(13) . .
C9F C8F H8FA 118.9 . .
C7F C8F H8FA 118.9 . .
C10F C9F C8F 118.3(13) . .
C10F C9F H9FA 120.8 . .
C8F C9F H9FA 120.8 . .
C9F C10F C11F 119.9(13) . .
C9F C10F H10F 120.0 . .
C11F C10F H10F 120.0 . .
C6F C11F C10F 122.2(13) . .
C6F C11F H11F 118.9 . .
C10F C11F H11F 118.9 . .
C5F C12F H12P 109.5 . .
C5F C12F H12Q 109.5 . .
H12P C12F H12Q 109.5 . .
C5F C12F H12R 109.5 . .
H12P C12F H12R 109.5 . .
H12Q C12F H12R 109.5 . .
N2F C13F C14F 109.2(9) . .
N2F C13F H13K 109.8 . .
C14F C13F H13K 109.8 . .
N2F C13F H13L 109.8 . .
C14F C13F H13L 109.8 . .
H13K C13F H13L 108.3 . .
C15F C14F C13F 114.6(9) . .
C15F C14F H14K 108.6 . .
C13F C14F H14K 108.6 . .
C15F C14F H14L 108.6 . .
C13F C14F H14L 108.6 . .
H14K C14F H14L 107.6 . .
C14F C15F C16F 115.1(10) . .
C14F C15F H15J 108.5 . .
C16F C15F H15J 108.5 . .
C14F C15F H15K 108.5 . .
C16F C15F H15K 108.5 . .
H15J C15F H15K 107.5 . .
C15F C16F C16E 110.9(10) . .
C15F C16F H16J 109.5 . .
C16E C16F H16J 109.5 . .
C15F C16F H16K 109.5 . .
C16E C16F H16K 109.5 . .
H16J C16F H16K 108.1 . .
C1G N1G C3G 105.9(9) . .
C1G N1G Fe3 114.5(8) . .
C3G N1G Fe3 139.5(8) . .
N1G C1G N2G 110.2(10) . .
N1G C1G C4G 116.1(9) . .
N2G C1G C4G 133.8(11) . .
C2G N2G C1G 107.4(10) . .
C2G N2G C13G 126.4(11) . .
C1G N2G C13G 126.1(11) . .
N2G C2G C3G 108.9(11) . .
N2G C2G H2GA 125.5 . .
C3G C2G H2GA 125.5 . .
C2G C3G N1G 107.5(11) . .
C2G C3G H3GA 126.3 . .
N1G C3G H3GA 126.3 . .
N3G C4G C1G 116.3(9) . .
N3G C4G H4GA 121.9 . .
C1G C4G H4GA 121.9 . .
C4G N3G C5G 120.8(10) . .
C4G N3G Fe3 112.1(7) . .
C5G N3G Fe3 126.7(8) . .
N3G C5G C6G 113.7(9) . .
N3G C5G C12G 113.4(9) . .
C6G C5G C12G 111.7(9) . .
N3G C5G H5GA 105.7 . .
C6G C5G H5GA 105.7 . .
C12G C5G H5GA 105.7 . .
C7G C6G C11G 117.9(11) . .
C7G C6G C5G 120.4(10) . .
C11G C6G C5G 121.6(10) . .
C8G C7G C6G 120.3(12) . .
C8G C7G H7GA 119.9 . .
C6G C7G H7GA 119.9 . .
C7G C8G C9G 121.7(13) . .
C7G C8G H8GA 119.1 . .
C9G C8G H8GA 119.1 . .
C10G C9G C8G 118.2(13) . .
C10G C9G H9GA 120.9 . .
C8G C9G H9GA 120.9 . .
C11G C10G C9G 120.7(13) . .
C11G C10G H10G 119.7 . .
C9G C10G H10G 119.7 . .
C10G C11G C6G 121.1(12) . .
C10G C11G H11G 119.5 . .
C6G C11G H11G 119.4 . .
C5G C12G H12S 109.5 . .
C5G C12G H12T 109.5 . .
H12S C12G H12T 109.5 . .
C5G C12G H12U 109.5 . .
H12S C12G H12U 109.5 . .
H12T C12G H12U 109.5 . .
N2G C13G C14G 110.9(10) . .
N2G C13G H13M 109.4 . .
C14G C13G H13M 109.5 . .
N2G C13G H13N 109.5 . .
C14G C13G H13N 109.5 . .
H13M C13G H13N 108.0 . .
C13G C14G C15G 111.9(13) . .
C13G C14G H14M 109.2 . .
C15G C14G H14M 109.2 . .
C13G C14G H14N 109.2 . .
C15G C14G H14N 109.2 . .
H14M C14G H14N 107.9 . .
C16G C15G C14G 109.3(13) . .
C16G C15G H15L 109.8 . .
C14G C15G H15L 109.8 . .
C16G C15G H15M 109.8 . .
C14G C15G H15M 109.8 . .
H15L C15G H15M 108.3 . .
C16H C16G C15G 112.5(15) . .
C16H C16G H16L 109.1 . .
C15G C16G H16L 109.1 . .
C16H C16G H16M 109.1 . .
C15G C16G H16M 109.1 . .
H16L C16G H16M 107.8 . .
C1H N1H C3H 108.5(11) . .
C1H N1H Fe4 110.7(8) . .
C3H N1H Fe4 140.8(11) . .
N1H C1H N2H 108.5(11) . .
N1H C1H C4H 115.3(10) . .
N2H C1H C4H 136.2(13) . .
C2H N2H C1H 106.8(12) . .
C2H N2H C13H 127.5(11) . .
C1H N2H C13H 125.6(12) . .
N2H C2H C3H 110.1(12) . .
N2H C2H H2HA 125.0 . .
C3H C2H H2HA 125.0 . .
C2H C3H N1H 106.1(12) . .
C2H C3H H3HA 127.0 . .
N1H C3H H3HA 127.0 . .
N3H C4H C1H 116.6(11) . .
N3H C4H H4HA 121.7 . .
C1H C4H H4HA 121.7 . .
C4H N3H C5H 117.2(12) . .
C4H N3H Fe4 111.7(9) . .
C5H N3H Fe4 130.2(11) . .
N3H C5H C6H 110.1(10) . .
N3H C5H C12H 113.5(12) . .
C6H C5H C12H 107.1(12) . .
N3H C5H H5HA 108.7 . .
C6H C5H H5HA 108.7 . .
C12H C5H H5HA 108.7 . .
C11H C6H C7H 121.5(14) . .
C11H C6H C5H 120.5(11) . .
C7H C6H C5H 118.0(12) . .
C6H C7H C8H 119.0(15) . .
C6H C7H H7HA 120.5 . .
C8H C7H H7HA 120.5 . .
C7H C8H C9H 120.7(16) . .
C7H C8H H8HA 119.6 . .
C9H C8H H8HA 119.6 . .
C10H C9H C8H 118.2(16) . .
C10H C9H H9HA 120.9 . .
C8H C9H H9HA 120.9 . .
C9H C10H C11H 121.5(16) . .
C9H C10H H10H 119.2 . .
C11H C10H H10H 119.2 . .
C6H C11H C10H 118.8(15) . .
C6H C11H H11H 120.6 . .
C10H C11H H11H 120.6 . .
C5H C12H H12V 109.5 . .
C5H C12H H12W 109.5 . .
H12V C12H H12W 109.5 . .
C5H C12H H12X 109.5 . .
H12V C12H H12X 109.5 . .
H12W C12H H12X 109.5 . .
N2H C13H C14H 111.2(12) . .
N2H C13H H13O 109.4 . .
C14H C13H H13O 109.4 . .
N2H C13H H13P 109.4 . .
C14H C13H H13P 109.4 . .
H13O C13H H13P 108.0 . .
C13H C14H C15H 114.9(13) . .
C13H C14H H14O 108.6 . .
C15H C14H H14O 108.6 . .
C13H C14H H14P 108.6 . .
C15H C14H H14P 108.6 . .
H14O C14H H14P 107.5 . .
C16H C15H C14H 117.6(17) . .
C16H C15H H15N 107.9 . .
C14H C15H H15N 107.9 . .
C16H C15H H17B 107.9 . .
C14H C15H H17B 107.9 . .
H15N C15H H17B 107.2 . .
C15H C16H C16G 118.2(18) . .
C15H C16H H16N 107.8 . .
C16G C16H H16N 107.8 . .
C15H C16H H16O 107.8 . .
C16G C16H H16O 107.8 . .
H16N C16H H16O 107.1 . .
C1I N1I C3I 108.4(9) . .
C1I N1I Fe1 111.9(7) . .
C3I N1I Fe1 139.7(9) . .
N2I C1I N1I 110.7(9) . .
N2I C1I C4I 133.0(10) . .
N1I C1I C4I 116.3(9) . .
C1I N2I C2I 105.1(9) . .
C1I N2I C13I 127.6(10) . .
C2I N2I C13I 126.5(10) . .
C3I C2I N2I 110.3(10) . .
C3I C2I H2IA 124.9 . .
N2I C2I H2IA 124.9 . .
N1I C3I C2I 105.5(10) . .
N1I C3I H3IA 127.3 . .
C2I C3I H3IA 127.3 . .
N3I C4I C1I 117.0(9) . .
N3I C4I H4IA 121.5 . .
C1I C4I H4IA 121.5 . .
C4I N3I C5I 117.8(8) . .
C4I N3I Fe1 111.9(6) . .
C5I N3I Fe1 130.1(7) . .
N3I C5I C6I 110.0(8) . .
N3I C5I C12I 117.3(9) . .
C6I C5I C12I 112.6(8) . .
N3I C5I H5IA 105.3 . .
C6I C5I H5IA 105.3 . .
C12I C5I H5IA 105.3 . .
C11I C6I C7I 116.2(10) . .
C11I C6I C5I 123.1(10) . .
C7I C6I C5I 120.7(9) . .
C8I C7I C6I 122.0(11) . .
C8I C7I H7IA 119.0 . .
C6I C7I H7IA 119.0 . .
C9I C8I C7I 119.9(12) . .
C9I C8I H8IA 120.0 . .
C7I C8I H8IA 120.0 . .
C8I C9I C10I 119.0(13) . .
C8I C9I H9IA 120.5 . .
C10I C9I H9IA 120.5 . .
C11I C10I C9I 120.5(12) . .
C11I C10I H10I 119.8 . .
C9I C10I H10I 119.8 . .
C10I C11I C6I 122.0(12) . .
C10I C11I H11I 119.0 . .
C6I C11I H11I 119.0 . .
C5I C12I H12Y 109.5 . .
C5I C12I H12Z 109.5 . .
H12Y C12I H12Z 109.5 . .
C5I C12I H13Q 109.5 . .
H12Y C12I H13Q 109.5 . .
H12Z C12I H13Q 109.5 . .
N2I C13I C14I 109.4(9) . .
N2I C13I H13R 109.8 . .
C14I C13I H13R 109.8 . .
N2I C13I H13S 109.8 . .
C14I C13I H13S 109.8 . .
H13R C13I H13S 108.2 . .
C15I C14I C13I 114.1(11) . .
C15I C14I H14Q 108.7 . .
C13I C14I H14Q 108.7 . .
C15I C14I H14R 108.7 . .
C13I C14I H14R 108.7 . .
H14Q C14I H14R 107.6 . .
C14I C15I C16I 116.2(12) . .
C14I C15I H15O 108.2 . .
C16I C15I H15O 108.2 . .
C14I C15I H15P 108.2 . .
C16I C15I H15P 108.2 . .
H15O C15I H15P 107.4 . .
C15I C16I C16J 110.6(12) . .
C15I C16I H16P 109.5 . .
C16J C16I H16P 109.5 . .
C15I C16I H16Q 109.5 . .
C16J C16I H16Q 109.5 . .
H16P C16I H16Q 108.1 . .
C1J N1J C3J 106.5(11) . .
C1J N1J Fe4 112.8(9) . .
C3J N1J Fe4 140.7(10) . .
N2J C1J N1J 109.2(11) . .
N2J C1J C4J 135.3(13) . .
N1J C1J C4J 115.5(10) . .
C2J N2J C1J 107.7(12) . .
C2J N2J C13J 127.2(12) . .
C1J N2J C13J 124.5(12) . .
N2J C2J C3J 109.8(12) . .
N2J C2J H2JA 125.1 . .
C3J C2J H2JA 125.1 . .
C2J C3J N1J 106.8(12) . .
C2J C3J H3JA 126.6 . .
N1J C3J H3JA 126.6 . .
N3J C4J C1J 115.8(11) . .
N3J C4J H4JA 122.1 . .
C1J C4J H4JA 122.1 . .
C4J N3J C5J 121.0(11) . .
C4J N3J Fe4 110.2(8) . .
C5J N3J Fe4 128.5(11) . .
N3J C5J C6J 112.1(10) . .
N3J C5J C12J 116.4(11) . .
C6J C5J C12J 111.8(10) . .
N3J C5J H5JA 105.1 . .
C6J C5J H5JA 105.1 . .
C12J C5J H5JA 105.1 . .
C11J C6J C7J 117.8(14) . .
C11J C6J C5J 121.5(12) . .
C7J C6J C5J 120.5(11) . .
C8J C7J C6J 121.8(15) . .
C8J C7J H7JA 119.1 . .
C6J C7J H7JA 119.1 . .
C7J C8J C9J 119.6(16) . .
C7J C8J H8JA 120.2 . .
C9J C8J H8JA 120.2 . .
C8J C9J C10J 118.5(16) . .
C8J C9J H9JA 120.7 . .
C10J C9J H9JA 120.7 . .
C11J C10J C9J 120.8(16) . .
C11J C10J H10J 119.6 . .
C9J C10J H10J 119.6 . .
C10J C11J C6J 119.3(15) . .
C10J C11J H11J 120.4 . .
C6J C11J H11J 120.4 . .
C5J C12J H13T 109.5 . .
C5J C12J H13U 109.5 . .
H13T C12J H13U 109.5 . .
C5J C12J H13V 109.5 . .
H13T C12J H13V 109.5 . .
H13U C12J H13V 109.5 . .
N2J C13J C14J 113.6(12) . .
N2J C13J H13W 108.8 . .
C14J C13J H13W 108.8 . .
N2J C13J H13X 108.8 . .
C14J C13J H13X 108.8 . .
H13W C13J H13X 107.7 . .
C13J C14J C15J 116.2(13) . .
C13J C14J H14S 108.2 . .
C15J C14J H14S 108.2 . .
C13J C14J H14T 108.2 . .
C15J C14J H14T 108.2 . .
H14S C14J H14T 107.4 . .
C16J C15J C14J 114.7(13) . .
C16J C15J H15Q 108.6 . .
C14J C15J H15Q 108.6 . .
C16J C15J H15R 108.6 . .
C14J C15J H15R 108.6 . .
H15Q C15J H15R 107.6 . .
C15J C16J C16I 114.1(13) . .
C15J C16J H16R 108.7 . .
C16I C16J H16R 108.7 . .
C15J C16J H16S 108.7 . .
C16I C16J H16S 108.7 . .
H16R C16J H16S 107.6 . .
C1K N1K C3K 107.6(9) . .
C1K N1K Fe2 114.4(7) . .
C3K N1K Fe2 137.9(8) . .
N2K C1K N1K 109.5(9) . .
N2K C1K C4K 135.1(11) . .
N1K C1K C4K 115.2(9) . .
C1K N2K C2K 106.2(9) . .
C1K N2K C13K 126.7(11) . .
C2K N2K C13K 127.0(10) . .
N2K C2K C3K 110.2(11) . .
N2K C2K H2KA 124.9 . .
C3K C2K H2KA 124.9 . .
C2K C3K N1K 106.4(10) . .
C2K C3K H3KA 126.8 . .
N1K C3K H3KA 126.8 . .
N3K C4K C1K 117.7(10) . .
N3K C4K H4KA 121.2 . .
C1K C4K H4KA 121.2 . .
C4K N3K C5K 120.4(10) . .
C4K N3K Fe2 110.6(7) . .
C5K N3K Fe2 128.3(9) . .
N3K C5K C6K 111.4(10) . .
N3K C5K C12K 113.5(10) . .
C6K C5K C12K 109.0(9) . .
N3K C5K H5KA 107.6 . .
C6K C5K H5KA 107.6 . .
C12K C5K H5KA 107.6 . .
C11K C6K C7K 116.5(12) . .
C11K C6K C5K 121.9(11) . .
C7K C6K C5K 121.7(10) . .
C8K C7K C6K 121.5(13) . .
C8K C7K H7KA 119.2 . .
C6K C7K H7KA 119.2 . .
C7K C8K C9K 120.6(14) . .
C7K C8K H8KA 119.7 . .
C9K C8K H8KA 119.7 . .
C8K C9K C10K 118.4(14) . .
C8K C9K H9KA 120.8 . .
C10K C9K H9KA 120.8 . .
C11K C10K C9K 119.8(14) . .
C11K C10K H10K 120.1 . .
C9K C10K H10K 120.1 . .
C10K C11K C6K 122.7(13) . .
C10K C11K H11K 118.6 . .
C6K C11K H11K 118.6 . .
C5K C12K H13Y 109.5 . .
C5K C12K H13Z 109.5 . .
H13Y C12K H13Z 109.5 . .
C5K C12K H14U 109.5 . .
H13Y C12K H14U 109.5 . .
H13Z C12K H14U 109.5 . .
N2K C13K C14K 112.0(12) . .
N2K C13K H14V 109.2 . .
C14K C13K H14V 109.2 . .
N2K C13K H14W 109.2 . .
C14K C13K H14W 109.2 . .
H14V C13K H14W 107.9 . .
C15K C14K C13K 117.2(12) . .
C15K C14K H14X 108.0 . .
C13K C14K H14X 108.0 . .
C15K C14K H14Y 108.0 . .
C13K C14K H14Y 108.0 . .
H14X C14K H14Y 107.2 . .
C14K C15K C16K 116.8(15) . .
C14K C15K H15S 108.1 . .
C16K C15K H15S 108.1 . .
C14K C15K H15T 108.1 . .
C16K C15K H15T 108.1 . .
H15S C15K H15T 107.3 . .
C15K C16K C16L 116.7(15) . .
C15K C16K H16T 108.1 . .
C16L C16K H16T 108.1 . .
C15K C16K H16U 108.1 . .
C16L C16K H16U 108.1 . .
H16T C16K H16U 107.3 . .
C1L N1L C3L 106.0(10) . .
C1L N1L Fe4 114.2(8) . .
C3L N1L Fe4 139.8(9) . .
N1L C1L N2L 111.1(10) . .
N1L C1L C4L 115.9(9) . .
N2L C1L C4L 133.0(11) . .
C2L N2L C1L 105.7(10) . .
C2L N2L C13L 128.7(11) . .
C1L N2L C13L 124.6(11) . .
N2L C2L C3L 109.6(11) . .
N2L C2L H2LA 125.2 . .
C3L C2L H2LA 125.2 . .
C2L C3L N1L 107.4(11) . .
C2L C3L H3LA 126.3 . .
N1L C3L H3LA 126.3 . .
N3L C4L C1L 116.3(10) . .
N3L C4L H4LA 121.9 . .
C1L C4L H4LA 121.9 . .
C4L N3L C5L 119.2(11) . .
C4L N3L Fe4 112.2(8) . .
C5L N3L Fe4 128.2(10) . .
N3L C5L C6L 108.2(10) . .
N3L C5L C12L 113.6(10) . .
C6L C5L C12L 109.7(12) . .
N3L C5L H5LA 108.4 . .
C6L C5L H5LA 108.4 . .
C12L C5L H5LA 108.4 . .
C7L C6L C11L 118.1(14) . .
C7L C6L C5L 121.4(11) . .
C11L C6L C5L 120.4(11) . .
C6L C7L C8L 122.7(15) . .
C6L C7L H7LA 118.6 . .
C8L C7L H7LA 118.6 . .
C9L C8L C7L 118.6(16) . .
C9L C8L H8LA 120.7 . .
C7L C8L H8LA 120.7 . .
C8L C9L C10L 119.0(15) . .
C8L C9L H9LA 120.5 . .
C10L C9L H9LA 120.5 . .
C9L C10L C11L 121.7(16) . .
C9L C10L H10L 119.1 . .
C11L C10L H10L 119.1 . .
C10L C11L C6L 118.7(14) . .
C10L C11L H11L 120.7 . .
C6L C11L H11L 120.7 . .
C5L C12L H14Z 109.5 . .
C5L C12L H15U 109.5 . .
H14Z C12L H15U 109.5 . .
C5L C12L H15V 109.5 . .
H14Z C12L H15V 109.5 . .
H15U C12L H15V 109.5 . .
N2L C13L C14L 108.3(11) . .
N2L C13L H15W 110.0 . .
C14L C13L H15W 110.0 . .
N2L C13L H15X 110.0 . .
C14L C13L H15X 110.0 . .
H15W C13L H15X 108.4 . .
C15L C14L C13L 113.3(12) . .
C15L C14L H15Y 108.9 . .
C13L C14L H15Y 108.9 . .
C15L C14L H15Z 108.9 . .
C13L C14L H15Z 108.9 . .
H15Y C14L H15Z 107.7 . .
C14L C15L C16L 112.6(13) . .
C14L C15L H16V 109.1 . .
C16L C15L H16V 109.1 . .
C14L C15L H16W 109.1 . .
C16L C15L H16W 109.1 . .
H16V C15L H16W 107.8 . .
C16K C16L C15L 113.6(13) . .
C16K C16L H16X 108.8 . .
C15L C16L H16X 108.8 . .
C16K C16L H16Y 108.8 . .
C15L C16L H16Y 108.8 . .
H16X C16L H16Y 107.7 . .
C1M N1M C3M 106.4(10) . .
C1M N1M Fe5 114.9(9) . .
C3M N1M Fe5 138.7(9) . .
N2M C1M N1M 111.1(10) . .
N2M C1M C4M 132.7(12) . .
N1M C1M C4M 116.1(9) . .
C2M N2M C1M 106.2(10) . .
C2M N2M C13M 126.4(11) . .
C1M N2M C13M 126.5(11) . .
N2M C2M C3M 109.7(11) . .
N2M C2M H2MA 125.2 . .
C3M C2M H2MA 125.2 . .
N1M C3M C2M 106.4(10) . .
N1M C3M H3MA 126.8 . .
C2M C3M H3MA 126.8 . .
N3M C4M C1M 116.9(11) . .
N3M C4M H4MA 121.6 . .
C1M C4M H4MA 121.6 . .
C4M N3M C5M 121.5(12) . .
C4M N3M Fe5 110.6(8) . .
C5M N3M Fe5 127.1(11) . .
N3M C5M C6M 114.6(11) . .
N3M C5M C12M 118.7(11) . .
C6M C5M C12M 114.9(11) . .
N3M C5M H5MA 101.6 . .
C6M C5M H5MA 101.6 . .
C12M C5M H5MA 101.6 . .
C7M C6M C11M 115.2(13) . .
C7M C6M C5M 122.6(11) . .
C11M C6M C5M 122.2(12) . .
C6M C7M C8M 121.7(14) . .
C6M C7M H7MA 119.1 . .
C8M C7M H7MA 119.1 . .
C9M C8M C7M 122.4(15) . .
C9M C8M H8MA 118.8 . .
C7M C8M H8MA 118.8 . .
C8M C9M C10M 115.9(15) . .
C8M C9M H9MA 122.1 . .
C10M C9M H9MA 122.1 . .
C11M C10M C9M 122.4(16) . .
C11M C10M H10M 118.8 . .
C9M C10M H10M 118.8 . .
C10M C11M C6M 122.3(15) . .
C10M C11M H11M 118.8 . .
C6M C11M H11M 118.8 . .
C5M C12M H17C 109.5 . .
C5M C12M H17D 109.5 . .
H17C C12M H17D 109.5 . .
C5M C12M H17E 109.5 . .
H17C C12M H17E 109.5 . .
H17D C12M H17E 109.5 . .
N2M C13M C14M 108.7(10) . .
N2M C13M H17F 109.9 . .
C14M C13M H17F 109.9 . .
N2M C13M H17G 109.9 . .
C14M C13M H17G 109.9 . .
H17F C13M H17G 108.3 . .
C15M C14M C13M 113.2(12) . .
C15M C14M H17H 108.9 . .
C13M C14M H17H 108.9 . .
C15M C14M H17I 108.9 . .
C13M C14M H17I 108.9 . .
H17H C14M H17I 107.7 . .
C14M C15M C16M 114.9(13) . .
C14M C15M H17J 108.5 . .
C16M C15M H17J 108.5 . .
C14M C15M H17K 108.5 . .
C16M C15M H17K 108.5 . .
H17J C15M H17K 107.5 . .
C16N C16M C15M 116.1(13) . .
C16N C16M H17L 108.3 . .
C15M C16M H17L 108.3 . .
C16N C16M H17M 108.3 . .
C15M C16M H17M 108.3 . .
H17L C16M H17M 107.4 . .
C1N N1N C3N 108.2(10) . .
C1N N1N Fe6 112.9(7) . .
C3N N1N Fe6 138.9(9) . .
N1N C1N N2N 109.6(9) . .
N1N C1N C4N 117.4(9) . .
N2N C1N C4N 133.0(11) . .
C2N N2N C1N 107.0(10) . .
C2N N2N C13N 126.6(10) . .
C1N N2N C13N 125.9(9) . .
N2N C2N C3N 109.2(10) . .
N2N C2N H2NA 125.4 . .
C3N C2N H2NA 125.4 . .
N1N C3N C2N 105.8(10) . .
N1N C3N H3NA 127.1 . .
C2N C3N H3NA 127.1 . .
N3N C4N C1N 113.4(9) . .
N3N C4N H4NA 123.3 . .
C1N C4N H4NA 123.3 . .
C4N N3N C5N 117.8(10) . .
C4N N3N Fe6 114.0(7) . .
C5N N3N Fe6 127.7(9) . .
N3N C5N C6N 111.8(9) . .
N3N C5N C12N 114.9(9) . .
C6N C5N C12N 113.1(10) . .
N3N C5N H5NA 105.3 . .
C6N C5N H5NA 105.3 . .
C12N C5N H5NA 105.3 . .
C7N C6N C11N 115.5(11) . .
C7N C6N C5N 122.7(11) . .
C11N C6N C5N 121.9(10) . .
C6N C7N C8N 123.4(13) . .
C6N C7N H7NA 118.3 . .
C8N C7N H7NA 118.3 . .
C9N C8N C7N 120.2(13) . .
C9N C8N H8NA 119.9 . .
C7N C8N H8NA 119.9 . .
C10N C9N C8N 117.3(13) . .
C10N C9N H9NA 121.3 . .
C8N C9N H9NA 121.3 . .
C9N C10N C11N 121.8(14) . .
C9N C10N H10N 119.1 . .
C11N C10N H10N 119.1 . .
C10N C11N C6N 121.7(13) . .
C10N C11N H11N 119.2 . .
C6N C11N H11N 119.2 . .
C5N C12N H17N 109.5 . .
C5N C12N H17O 109.5 . .
H17N C12N H17O 109.5 . .
C5N C12N H17P 109.5 . .
H17N C12N H17P 109.5 . .
H17O C12N H17P 109.5 . .
N2N C13N C14N 109.8(9) . .
N2N C13N H17Q 109.7 . .
C14N C13N H17Q 109.7 . .
N2N C13N H17R 109.7 . .
C14N C13N H17R 109.7 . .
H17Q C13N H17R 108.2 . .
C13N C14N C15N 113.0(11) . .
C13N C14N H17S 109.0 . .
C15N C14N H17S 109.0 . .
C13N C14N H17T 109.0 . .
C15N C14N H17T 109.0 . .
H17S C14N H17T 107.8 . .
C16N C15N C14N 113.5(12) . .
C16N C15N H17U 108.9 . .
C14N C15N H17U 108.9 . .
C16N C15N H17V 108.9 . .
C14N C15N H17V 108.9 . .
H17U C15N H17V 107.7 . .
C16M C16N C15N 117.5(13) . .
C16M C16N H17W 107.9 . .
C15N C16N H17W 107.9 . .
C16M C16N H17X 107.9 . .
C15N C16N H17X 107.9 . .
H17W C16N H17X 107.2 . .
C1P N1P C3P 104.9(9) . .
C1P N1P Fe6 113.5(7) . 3_565
C3P N1P Fe6 141.5(9) . 3_565
N2P C1P N1P 111.8(10) . .
N2P C1P C4P 132.1(11) . .
N1P C1P C4P 115.8(9) . .
C1P N2P C2P 106.1(10) . .
C1P N2P C13P 126.8(11) . .
C2P N2P C13P 127.1(10) . .
N2P C2P C3P 108.5(11) . .
N2P C2P H2PA 125.7 . .
C3P C2P H2PA 125.7 . .
N1P C3P C2P 108.6(11) . .
N1P C3P H3PA 125.7 . .
C2P C3P H3PA 125.7 . .
N3P C4P C1P 117.9(10) . .
N3P C4P H4PA 121.1 . .
C1P C4P H4PA 121.1 . .
C4P N3P C5P 120.7(10) . .
C4P N3P Fe6 109.1(7) . 3_565
C5P N3P Fe6 130.2(9) . 3_565
N3P C5P C12P 119.4(10) . .
N3P C5P C6P 110.2(9) . .
C12P C5P C6P 110.3(9) . .
N3P C5P H5PA 105.2 . .
C12P C5P H5PA 105.2 . .
C6P C5P H5PA 105.2 . .
C7P C6P C11P 118.5(12) . .
C7P C6P C5P 121.0(11) . .
C11P C6P C5P 120.5(10) . .
C8P C7P C6P 122.3(13) . .
C8P C7P H7PA 118.9 . .
C6P C7P H7PA 118.9 . .
C7P C8P C9P 119.4(14) . .
C7P C8P H8PA 120.3 . .
C9P C8P H8PA 120.3 . .
C8P C9P C10P 120.8(15) . .
C8P C9P H9PA 119.6 . .
C10P C9P H9PA 119.6 . .
C9P C10P C11P 118.4(14) . .
C9P C10P H10O 120.8 . .
C11P C10P H10O 120.8 . .
C6P C11P C10P 120.4(13) . .
C6P C11P H11O 119.8 . .
C10P C11P H11O 119.8 . .
C5P C12P H17Y 109.5 . .
C5P C12P H17Z 109.5 . .
H17Y C12P H17Z 109.5 . .
C5P C12P H18A 109.5 . .
H17Y C12P H18A 109.5 . .
H17Z C12P H18A 109.5 . .
N2P C13P C14P 112.1(10) . .
N2P C13P H18B 109.2 . .
C14P C13P H18B 109.2 . .
N2P C13P H18C 109.2 . .
C14P C13P H18C 109.2 . .
H18B C13P H18C 107.9 . .
C15P C14P C13P 115.1(11) . .
C15P C14P H18D 108.5 . .
C13P C14P H18D 108.5 . .
C15P C14P H18E 108.5 . .
C13P C14P H18E 108.5 . .
H18D C14P H18E 107.5 . .
C16P C15P C14P 116.5(12) . .
C16P C15P H18F 108.2 . .
C14P C15P H18F 108.2 . .
C16P C15P H18G 108.2 . .
C14P C15P H18G 108.2 . .
H18F C15P H18G 107.3 . .
C16Q C16P C15P 120.2(14) . .
C16Q C16P H18H 107.3 . .
C15P C16P H18H 107.3 . .
C16Q C16P H18R 107.3 . .
C15P C16P H18R 107.3 . .
H18H C16P H18R 106.9 . .
C1Q N1Q C3Q 108.2(10) . .
C1Q N1Q Fe6 113.1(7) . .
C3Q N1Q Fe6 138.6(9) . .
N1Q C1Q N2Q 108.1(10) . .
N1Q C1Q C4Q 115.7(9) . .
N2Q C1Q C4Q 136.2(12) . .
C2Q N2Q C1Q 107.5(11) . .
C2Q N2Q C13Q 127.9(11) . .
C1Q N2Q C13Q 124.5(11) . .
N2Q C2Q C3Q 109.6(11) . .
N2Q C2Q H2QA 125.2 . .
C3Q C2Q H2QA 125.2 . .
C2Q C3Q N1Q 106.5(11) . .
C2Q C3Q H3QA 126.7 . .
N1Q C3Q H3QA 126.7 . .
N3Q C4Q C1Q 115.5(10) . .
N3Q C4Q H4QA 122.3 . .
C1Q C4Q H4QA 122.3 . .
C4Q N3Q C5Q 118.2(10) . .
C4Q N3Q Fe6 114.4(7) . .
C5Q N3Q Fe6 127.2(9) . .
N3Q C5Q C6Q 110.4(9) . .
N3Q C5Q C12Q 114.1(10) . .
C6Q C5Q C12Q 108.9(9) . .
N3Q C5Q H5QA 107.8 . .
C6Q C5Q H5QA 107.8 . .
C12Q C5Q H5QA 107.8 . .
C7Q C6Q C11Q 116.6(12) . .
C7Q C6Q C5Q 121.0(11) . .
C11Q C6Q C5Q 122.4(11) . .
C6Q C7Q C8Q 122.2(14) . .
C6Q C7Q H7QA 118.9 . .
C8Q C7Q H7QA 118.9 . .
C9Q C8Q C7Q 120.5(14) . .
C9Q C8Q H8QA 119.7 . .
C7Q C8Q H8QA 119.7 . .
C8Q C9Q C10Q 117.5(14) . .
C8Q C9Q H9QA 121.2 . .
C10Q C9Q H9QA 121.2 . .
C9Q C10Q C11Q 122.3(15) . .
C9Q C10Q H10P 118.9 . .
C11Q C10Q H10P 118.9 . .
C6Q C11Q C10Q 120.7(14) . .
C6Q C11Q H11P 119.7 . .
C10Q C11Q H11P 119.7 . .
C5Q C12Q H18I 109.5 . .
C5Q C12Q H18J 109.5 . .
H18I C12Q H18J 109.5 . .
C5Q C12Q H18K 109.5 . .
H18I C12Q H18K 109.5 . .
H18J C12Q H18K 109.5 . .
N2Q C13Q C14Q 110.1(11) . .
N2Q C13Q H18L 109.6 . .
C14Q C13Q H18L 109.6 . .
N2Q C13Q H18M 109.6 . .
C14Q C13Q H18M 109.6 . .
H18L C13Q H18M 108.2 . .
C15Q C14Q C13Q 112.8(12) . .
C15Q C14Q H18N 109.0 . .
C13Q C14Q H18N 109.0 . .
C15Q C14Q H18O 109.0 . .
C13Q C14Q H18O 109.0 . .
H18N C14Q H18O 107.8 . .
C16Q C15Q C14Q 118.5(15) . .
C16Q C15Q H18P 107.7 . .
C14Q C15Q H18P 107.7 . .
C16Q C15Q H18Q 107.7 . .
C14Q C15Q H18Q 107.7 . .
H18P C15Q H18Q 107.1 . .
C15Q C16Q C16P 121.5(15) . .
C15Q C16Q H18S 106.9 . .
C16P C16Q H18S 106.9 . .
C15Q C16Q H18T 107.0 . .
C16P C16Q H18T 106.9 . .
H18S C16Q H18T 106.7 . .
N1A Fe1 N1I 92.7(5) . .
N1A Fe1 N1F 91.0(4) . .
N1I Fe1 N1F 89.2(4) . .
N1A Fe1 N3A 83.7(4) . .
N1I Fe1 N3A 93.7(5) . .
N1F Fe1 N3A 174.1(4) . .
N1A Fe1 N3I 175.4(5) . .
N1I Fe1 N3I 82.7(4) . .
N1F Fe1 N3I 90.0(4) . .
N3A Fe1 N3I 95.5(4) . .
N1A Fe1 N3F 91.0(4) . .
N1I Fe1 N3F 171.7(4) . .
N1F Fe1 N3F 83.3(5) . .
N3A Fe1 N3F 94.1(5) . .
N3I Fe1 N3F 93.6(4) . .
N1D Fe2 N1K 90.5(4) . .
N1D Fe2 N1E 94.0(5) . .
N1K Fe2 N1E 92.0(4) . .
N1D Fe2 N3D 83.7(4) . .
N1K Fe2 N3D 173.5(4) . .
N1E Fe2 N3D 91.5(4) . .
N1D Fe2 N3K 90.1(5) . .
N1K Fe2 N3K 82.0(5) . .
N1E Fe2 N3K 172.8(4) . .
N3D Fe2 N3K 94.8(5) . .
N1D Fe2 N3E 175.0(4) . .
N1K Fe2 N3E 92.4(4) . .
N1E Fe2 N3E 81.9(4) . .
N3D Fe2 N3E 93.5(4) . .
N3K Fe2 N3E 94.3(5) . .
N1B Fe3 N1C 92.3(4) . .
N1B Fe3 N1G 94.1(4) . .
N1C Fe3 N1G 94.2(5) . .
N1B Fe3 N3C 173.0(4) . .
N1C Fe3 N3C 82.2(4) . .
N1G Fe3 N3C 90.7(4) . .
N1B Fe3 N3G 92.5(4) . .
N1C Fe3 N3G 173.5(4) . .
N1G Fe3 N3G 81.0(5) . .
N3C Fe3 N3G 93.3(4) . .
N1B Fe3 N3B 82.9(4) . .
N1C Fe3 N3B 90.0(4) . .
N1G Fe3 N3B 174.9(5) . .
N3C Fe3 N3B 92.8(5) . .
N3G Fe3 N3B 95.0(4) . .
N1J Fe4 N3H 174.6(7) . .
N1J Fe4 N1H 89.5(6) . .
N3H Fe4 N1H 85.3(7) . .
N1J Fe4 N1L 88.5(7) . .
N3H Fe4 N1L 93.1(7) . .
N1H Fe4 N1L 92.8(5) . .
N1J Fe4 N3J 84.5(6) . .
N3H Fe4 N3J 94.1(6) . .
N1H Fe4 N3J 90.2(6) . .
N1L Fe4 N3J 172.3(7) . .
N1J Fe4 N3L 93.5(7) . .
N3H Fe4 N3L 91.9(7) . .
N1H Fe4 N3L 173.4(6) . .
N1L Fe4 N3L 81.3(5) . .
N3J Fe4 N3L 96.0(6) . .
N1M Fe5 N1M 91.3(6) 3_565 .
N1M Fe5 N1M 91.3(6) 3_565 2_665
N1M Fe5 N1M 91.3(6) . 2_665
N1M Fe5 N3M 81.4(6) 3_565 3_565
N1M Fe5 N3M 171.2(5) . 3_565
N1M Fe5 N3M 93.8(5) 2_665 3_565
N1M Fe5 N3M 171.2(5) 3_565 2_665
N1M Fe5 N3M 93.8(5) . 2_665
N1M Fe5 N3M 81.4(6) 2_665 2_665
N3M Fe5 N3M 94.0(6) 3_565 2_665
N1M Fe5 N3M 93.8(5) 3_565 .
N1M Fe5 N3M 81.4(6) . .
N1M Fe5 N3M 171.2(5) 2_665 .
N3M Fe5 N3M 94.0(6) 3_565 .
N3M Fe5 N3M 94.0(6) 2_665 .
N1P Fe6 N1N 91.0(5) 2_665 .
N1P Fe6 N3N 92.0(5) 2_665 .
N1N Fe6 N3N 82.3(5) . .
N1P Fe6 N3Q 172.4(5) 2_665 .
N1N Fe6 N3Q 91.2(5) . .
N3N Fe6 N3Q 95.5(5) . .
N1P Fe6 N1Q 91.4(5) 2_665 .
N1N Fe6 N1Q 94.3(5) . .
N3N Fe6 N1Q 175.2(5) . .
N3Q Fe6 N1Q 81.2(5) . .
N1P Fe6 N3P 83.4(5) 2_665 2_665
N1N Fe6 N3P 173.8(5) . 2_665
N3N Fe6 N3P 95.1(5) . 2_665
N3Q Fe6 N3P 94.6(5) . 2_665
N1Q Fe6 N3P 88.7(5) . 2_665
F2A B1A F3A 110.7(10) . .
F2A B1A F4A 109.7(10) . .
F3A B1A F4A 109.2(10) . .
F2A B1A F1A 111.3(10) . .
F3A B1A F1A 108.2(10) . .
F4A B1A F1A 107.7(9) . .
F3B B1B F4B 107.3(11) . .
F3B B1B F2B 109.2(11) . .
F4B B1B F2B 110.4(11) . .
F3B B1B F1B 111.9(12) . .
F4B B1B F1B 108.2(11) . .
F2B B1B F1B 109.8(11) . .
F4C B1C F2C 111.9(11) . .
F4C B1C F3C 109.7(10) . .
F2C B1C F3C 106.9(10) . .
F4C B1C F1C 110.8(10) . .
F2C B1C F1C 109.8(10) . .
F3C B1C F1C 107.6(10) . .
F4D B1D F1D 109.6(11) . .
F4D B1D F2D 109.9(11) . .
F1D B1D F2D 108.5(11) . .
F4D B1D F3D 109.1(11) . .
F1D B1D F3D 110.8(11) . .
F2D B1D F3D 108.9(11) . .
F4E B1E F2E 110.0(12) . .
F4E B1E F3E 109.4(12) . .
F2E B1E F3E 107.7(11) . .
F4E B1E F1E 108.8(12) . .
F2E B1E F1E 110.2(12) . .
F3E B1E F1E 110.7(12) . .
F2G B1G F3G 111.1(12) . .
F2G B1G F4G 110.2(12) . .
F3G B1G F4G 111.2(12) . .
F2G B1G F1G 111.5(12) . .
F3G B1G F1G 107.2(11) . .
F4G B1G F1G 105.6(11) . .
F2F B1F F3F 111.5(12) . .
F2F B1F F4F 109.8(11) . .
F3F B1F F4F 108.8(11) . .
F2F B1F F1F 107.6(11) . .
F3F B1F F1F 107.9(11) . .
F4F B1F F1F 111.2(12) . .
F4H B1H F2H 111.9(12) . .
F4H B1H F1H 107.6(11) . .
F2H B1H F1H 109.7(12) . .
F4H B1H F3H 109.8(12) . .
F2H B1H F3H 108.1(11) . .
F1H B1H F3H 109.7(12) . .
F2I B1I F1I 109.1(10) . 3_565
F2I B1I F1I 109.1(10) . .
F1I B1I F1I 109.8(10) 3_565 .
F2I B1I F1I 109.1(10) . 2_665
F1I B1I F1I 109.8(10) 3_565 2_665
F1I B1I F1I 109.8(10) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.370(11) .
N1A C3A 1.390(11) .
N1A Fe1 1.931(9) .
C1A N2A 1.380(10) .
C1A C4A 1.407(12) .
N2A C2A 1.371(11) .
N2A C13A 1.446(11) .
C2A C3A 1.381(11) .
C2A H2AA 0.9500 .
C3A H3AA 0.9500 .
C4A N3A 1.362(11) .
C4A H4AA 0.9500 .
N3A C5A 1.430(10) .
N3A Fe1 1.965(10) .
C5A C6A 1.473(13) .
C5A C12A 1.550(12) .
C5A H5AA 1.0000 .
C6A C11A 1.369(11) .
C6A C7A 1.374(11) .
C7A C8A 1.370(12) .
C7A H7AA 0.9500 .
C8A C9A 1.377(12) .
C8A H8AA 0.9500 .
C9A C10A 1.360(12) .
C9A H9AA 0.9500 .
C10A C11A 1.368(12) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A C14A 1.493(13) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.516(13) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.437(15) .
C15A H15A 0.9900 .
C15A H16A 0.9900 .
C16A C16B 1.505(12) .
C16A H16Z 0.9900 .
C16A H17A 0.9900 .
N1B C1B 1.366(11) .
N1B C3B 1.386(11) .
N1B Fe3 1.932(10) .
C3B C2B 1.379(11) .
C3B H3BA 0.9500 .
C2B N2B 1.372(11) .
C2B H2BA 0.9500 .
N2B C1B 1.364(10) .
N2B C13B 1.443(12) .
C1B C4B 1.415(12) .
C4B N3B 1.350(11) .
C4B H4BA 0.9500 .
N3B C5B 1.429(10) .
N3B Fe3 2.047(11) .
C5B C6B 1.499(13) .
C5B C12B 1.538(13) .
C5B H5BA 1.0000 .
C6B C11B 1.370(11) .
C6B C7B 1.377(11) .
C7B C8B 1.354(12) .
C7B H7BA 0.9500 .
C8B C9B 1.371(12) .
C8B H8BA 0.9500 .
C9B C10B 1.372(11) .
C9B H9BA 0.9500 .
C10B C11B 1.364(11) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B C14B 1.500(12) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.513(12) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.508(13) .
C15B H15B 0.9900 .
C15B H15C 0.9900 .
C16B H16B 0.9900 .
C16B H16C 0.9900 .
N1C C3C 1.371(11) .
N1C C1C 1.378(10) .
N1C Fe3 1.952(10) .
C1C N2C 1.366(11) .
C1C C4C 1.405(12) .
N2C C2C 1.365(11) .
N2C C13C 1.450(11) .
C2C C3C 1.383(11) .
C2C H2CA 0.9500 .
C3C H3CA 0.9500 .
C4C N3C 1.352(12) .
C4C H4CA 0.9500 .
N3C C5C 1.449(10) .
N3C Fe3 2.028(11) .
C5C C6C 1.498(14) .
C5C C12C 1.521(13) .
C5C H5CA 1.0000 .
C6C C7C 1.361(12) .
C6C C11C 1.366(12) .
C7C C8C 1.371(12) .
C7C H7CA 0.9500 .
C8C C9C 1.349(12) .
C8C H8CA 0.9500 .
C9C C10C 1.365(12) .
C9C H9CA 0.9500 .
C10C C11C 1.374(12) .
C10C H10C 0.9500 .
C11C H11C 0.9500 .
C12C H12G 0.9800 .
C12C H12H 0.9800 .
C12C H12I 0.9800 .
C13C C14C 1.513(13) .
C13C H13E 0.9900 .
C13C H13F 0.9900 .
C14C C15C 1.527(13) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C15C C16C 1.501(14) .
C15C H15D 0.9900 .
C15C H15E 0.9900 .
C16C C16D 1.547(12) .
C16C H16D 0.9900 .
C16C H16E 0.9900 .
N1D C1D 1.375(10) .
N1D C3D 1.404(12) .
N1D Fe2 1.917(10) .
C1D N2D 1.358(11) .
C1D C4D 1.403(12) .
N2D C2D 1.370(11) .
N2D C13D 1.445(11) .
C2D C3D 1.360(12) .
C2D H2DA 0.9500 .
C3D H3DA 0.9500 .
C4D N3D 1.357(11) .
C4D H4DA 0.9500 .
N3D C5D 1.429(10) .
N3D Fe2 2.008(10) .
C5D C12D 1.502(12) .
C5D C6D 1.529(13) .
C5D H5DA 1.0000 .
C6D C11D 1.355(11) .
C6D C7D 1.359(12) .
C7D C8D 1.374(12) .
C7D H7DA 0.9500 .
C8D C9D 1.361(12) .
C8D H8DA 0.9500 .
C9D C10D 1.358(12) .
C9D H9DA 0.9500 .
C10D C11D 1.378(12) .
C10D H10D 0.9500 .
C11D H11D 0.9500 .
C12D H12J 0.9800 .
C12D H12K 0.9800 .
C12D H12L 0.9800 .
C13D C14D 1.526(13) .
C13D H13G 0.9900 .
C13D H13H 0.9900 .
C14D C15D 1.517(13) .
C14D H14G 0.9900 .
C14D H14H 0.9900 .
C15D C16D 1.513(14) .
C15D H15F 0.9900 .
C15D H15G 0.9900 .
C16D H16F 0.9900 .
C16D H16G 0.9900 .
N1E C1E 1.363(10) .
N1E C3E 1.384(11) .
N1E Fe2 1.973(10) .
C1E N2E 1.353(10) .
C1E C4E 1.397(11) .
N2E C2E 1.366(11) .
N2E C13E 1.438(10) .
C2E C3E 1.384(11) .
C2E H2EA 0.9500 .
C3E H3EA 0.9500 .
C4E N3E 1.349(10) .
C4E H4EA 0.9500 .
N3E C5E 1.428(10) .
N3E Fe2 2.052(10) .
C5E C6E 1.523(13) .
C5E C12E 1.524(12) .
C5E H5EA 1.0000 .
C6E C11E 1.376(11) .
C6E C7E 1.376(11) .
C7E C8E 1.367(11) .
C7E H7EA 0.9500 .
C8E C9E 1.364(12) .
C8E H8EA 0.9500 .
C9E C10E 1.355(12) .
C9E H9EA 0.9500 .
C10E C11E 1.350(12) .
C10E H10E 0.9500 .
C11E H11E 0.9500 .
C12E H12M 0.9800 .
C12E H12N 0.9800 .
C12E H12O 0.9800 .
C13E C14E 1.512(11) .
C13E H13I 0.9900 .
C13E H13J 0.9900 .
C14E C15E 1.508(13) .
C14E H14I 0.9900 .
C14E H14J 0.9900 .
C15E C16E 1.453(12) .
C15E H15H 0.9900 .
C15E H15I 0.9900 .
C16E C16F 1.545(13) .
C16E H16H 0.9900 .
C16E H16I 0.9900 .
N1F C1F 1.354(11) .
N1F C3F 1.400(10) .
N1F Fe1 1.947(10) .
C1F N2F 1.375(10) .
C1F C4F 1.396(11) .
N2F C2F 1.366(11) .
N2F C13F 1.453(12) .
C2F C3F 1.379(12) .
C2F H2FA 0.9500 .
C3F H3FA 0.9500 .
C4F N3F 1.352(12) .
C4F H4FA 0.9500 .
N3F C5F 1.429(10) .
N3F Fe1 2.033(11) .
C5F C6F 1.498(13) .
C5F C12F 1.527(13) .
C5F H5FA 1.0000 .
C6F C11F 1.365(12) .
C6F C7F 1.367(12) .
C7F C8F 1.380(12) .
C7F H7FA 0.9500 .
C8F C9F 1.355(12) .
C8F H8FA 0.9500 .
C9F C10F 1.351(12) .
C9F H9FA 0.9500 .
C10F C11F 1.371(12) .
C10F H10F 0.9500 .
C11F H11F 0.9500 .
C12F H12P 0.9800 .
C12F H12Q 0.9800 .
C12F H12R 0.9800 .
C13F C14F 1.514(11) .
C13F H13K 0.9900 .
C13F H13L 0.9900 .
C14F C15F 1.499(12) .
C14F H14K 0.9900 .
C14F H14L 0.9900 .
C15F C16F 1.524(12) .
C15F H15J 0.9900 .
C15F H15K 0.9900 .
C16F H16J 0.9900 .
C16F H16K 0.9900 .
N1G C1G 1.362(11) .
N1G C3G 1.404(12) .
N1G Fe3 1.961(12) .
C1G N2G 1.364(11) .
C1G C4G 1.402(12) .
N2G C2G 1.353(12) .
N2G C13G 1.461(12) .
C2G C3G 1.373(12) .
C2G H2GA 0.9500 .
C3G H3GA 0.9500 .
C4G N3G 1.355(11) .
C4G H4GA 0.9500 .
N3G C5G 1.423(11) .
N3G Fe3 2.040(11) .
C5G C6G 1.483(13) .
C5G C12G 1.548(12) .
C5G H5GA 1.0000 .
C6G C7G 1.371(12) .
C6G C11G 1.381(12) .
C7G C8G 1.360(12) .
C7G H7GA 0.9500 .
C8G C9G 1.368(12) .
C8G H8GA 0.9500 .
C9G C10G 1.363(12) .
C9G H9GA 0.9500 .
C10G C11G 1.362(12) .
C10G H10G 0.9500 .
C11G H11G 0.9500 .
C12G H12S 0.9800 .
C12G H12T 0.9800 .
C12G H12U 0.9800 .
C13G C14G 1.495(13) .
C13G H13M 0.9900 .
C13G H13N 0.9900 .
C14G C15G 1.548(16) .
C14G H14M 0.9900 .
C14G H14N 0.9900 .
C15G C16G 1.541(16) .
C15G H15L 0.9900 .
C15G H15M 0.9900 .
C16G C16H 1.505(16) .
C16G H16L 0.9900 .
C16G H16M 0.9900 .
N1H C1H 1.373(13) .
N1H C3H 1.392(12) .
N1H Fe4 1.925(13) .
C1H N2H 1.385(12) .
C1H C4H 1.392(13) .
N2H C2H 1.367(13) .
N2H C13H 1.453(14) .
C2H C3H 1.382(13) .
C2H H2HA 0.9500 .
C3H H3HA 0.9500 .
C4H N3H 1.351(14) .
C4H H4HA 0.9500 .
N3H C5H 1.448(11) .
N3H Fe4 1.893(17) .
C5H C6H 1.500(15) .
C5H C12H 1.556(16) .
C5H H5HA 1.0000 .
C6H C11H 1.352(13) .
C6H C7H 1.361(13) .
C7H C8H 1.374(13) .
C7H H7HA 0.9500 .
C8H C9H 1.380(13) .
C8H H8HA 0.9500 .
C9H C10H 1.363(13) .
C9H H9HA 0.9500 .
C10H C11H 1.373(13) .
C10H H10H 0.9500 .
C11H H11H 0.9500 .
C12H H12V 0.9800 .
C12H H12W 0.9800 .
C12H H12X 0.9800 .
C13H C14H 1.513(15) .
C13H H13O 0.9900 .
C13H H13P 0.9900 .
C14H C15H 1.524(16) .
C14H H14O 0.9900 .
C14H H14P 0.9900 .
C15H C16H 1.457(17) .
C15H H15N 0.9900 .
C15H H17B 0.9900 .
C16H H16N 0.9900 .
C16H H16O 0.9900 .
N1I C1I 1.371(11) .
N1I C3I 1.380(11) .
N1I Fe1 1.940(11) .
C1I N2I 1.356(11) .
C1I C4I 1.378(11) .
N2I C2I 1.396(11) .
N2I C13I 1.432(12) .
C2I C3I 1.393(12) .
C2I H2IA 0.9500 .
C3I H3IA 0.9500 .
C4I N3I 1.328(11) .
C4I H4IA 0.9500 .
N3I C5I 1.439(9) .
N3I Fe1 1.979(9) .
C5I C6I 1.501(13) .
C5I C12I 1.513(12) .
C5I H5IA 1.0000 .
C6I C11I 1.369(11) .
C6I C7I 1.398(11) .
C7I C8I 1.362(12) .
C7I H7IA 0.9500 .
C8I C9I 1.357(12) .
C8I H8IA 0.9500 .
C9I C10I 1.375(11) .
C9I H9IA 0.9500 .
C10I C11I 1.360(12) .
C10I H10I 0.9500 .
C11I H11I 0.9500 .
C12I H12Y 0.9800 .
C12I H12Z 0.9800 .
C12I H13Q 0.9800 .
C13I C14I 1.554(12) .
C13I H13R 0.9900 .
C13I H13S 0.9900 .
C14I C15I 1.480(15) .
C14I H14Q 0.9900 .
C14I H14R 0.9900 .
C15I C16I 1.518(14) .
C15I H15O 0.9900 .
C15I H15P 0.9900 .
C16I C16J 1.534(15) .
C16I H16P 0.9900 .
C16I H16Q 0.9900 .
N1J C1J 1.378(12) .
N1J C3J 1.386(12) .
N1J Fe4 1.885(16) .
C1J N2J 1.359(12) .
C1J C4J 1.401(13) .
N2J C2J 1.335(12) .
N2J C13J 1.434(13) .
C2J C3J 1.377(13) .
C2J H2JA 0.9500 .
C3J H3JA 0.9500 .
C4J N3J 1.355(13) .
C4J H4JA 0.9500 .
N3J C5J 1.418(11) .
N3J Fe4 1.974(13) .
C5J C6J 1.491(15) .
C5J C12J 1.529(14) .
C5J H5JA 1.0000 .
C6J C11J 1.378(12) .
C6J C7J 1.384(12) .
C7J C8J 1.362(13) .
C7J H7JA 0.9500 .
C8J C9J 1.368(13) .
C8J H8JA 0.9500 .
C9J C10J 1.379(13) .
C9J H9JA 0.9500 .
C10J C11J 1.371(13) .
C10J H10J 0.9500 .
C11J H11J 0.9500 .
C12J H13T 0.9800 .
C12J H13U 0.9800 .
C12J H13V 0.9800 .
C13J C14J 1.498(13) .
C13J H13W 0.9900 .
C13J H13X 0.9900 .
C14J C15J 1.512(16) .
C14J H14S 0.9900 .
C14J H14T 0.9900 .
C15J C16J 1.501(14) .
C15J H15Q 0.9900 .
C15J H15R 0.9900 .
C16J H16R 0.9900 .
C16J H16S 0.9900 .
N1K C1K 1.367(11) .
N1K C3K 1.377(11) .
N1K Fe2 1.943(10) .
C1K N2K 1.358(11) .
C1K C4K 1.408(12) .
N2K C2K 1.363(12) .
N2K C13K 1.451(12) .
C2K C3K 1.366(12) .
C2K H2KA 0.9500 .
C3K H3KA 0.9500 .
C4K N3K 1.344(11) .
C4K H4KA 0.9500 .
N3K C5K 1.426(11) .
N3K Fe2 2.042(12) .
C5K C6K 1.499(14) .
C5K C12K 1.557(13) .
C5K H5KA 1.0000 .
C6K C11K 1.375(12) .
C6K C7K 1.380(12) .
C7K C8K 1.367(12) .
C7K H7KA 0.9500 .
C8K C9K 1.375(12) .
C8K H8KA 0.9500 .
C9K C10K 1.375(12) .
C9K H9KA 0.9500 .
C10K C11K 1.360(13) .
C10K H10K 0.9500 .
C11K H11K 0.9500 .
C12K H13Y 0.9800 .
C12K H13Z 0.9800 .
C12K H14U 0.9800 .
C13K C14K 1.501(15) .
C13K H14V 0.9900 .
C13K H14W 0.9900 .
C14K C15K 1.488(15) .
C14K H14X 0.9900 .
C14K H14Y 0.9900 .
C15K C16K 1.491(16) .
C15K H15S 0.9900 .
C15K H15T 0.9900 .
C16K C16L 1.503(15) .
C16K H16T 0.9900 .
C16K H16U 0.9900 .
N1L C1L 1.354(12) .
N1L C3L 1.396(12) .
N1L Fe4 1.950(12) .
C1L N2L 1.372(12) .
C1L C4L 1.395(13) .
N2L C2L 1.360(12) .
N2L C13L 1.457(13) .
C2L C3L 1.372(12) .
C2L H2LA 0.9500 .
C3L H3LA 0.9500 .
C4L N3L 1.346(12) .
C4L H4LA 0.9500 .
N3L C5L 1.452(11) .
N3L Fe4 2.013(13) .
C5L C6L 1.497(16) .
C5L C12L 1.545(14) .
C5L H5LA 1.0000 .
C6L C7L 1.353(12) .
C6L C11L 1.377(12) .
C7L C8L 1.372(13) .
C7L H7LA 0.9500 .
C8L C9L 1.354(13) .
C8L H8LA 0.9500 .
C9L C10L 1.365(12) .
C9L H9LA 0.9500 .
C10L C11L 1.373(13) .
C10L H10L 0.9500 .
C11L H11L 0.9500 .
C12L H14Z 0.9800 .
C12L H15U 0.9800 .
C12L H15V 0.9800 .
C13L C14L 1.543(14) .
C13L H15W 0.9900 .
C13L H15X 0.9900 .
C14L C15L 1.511(16) .
C14L H15Y 0.9900 .
C14L H15Z 0.9900 .
C15L C16L 1.534(16) .
C15L H16V 0.9900 .
C15L H16W 0.9900 .
C16L H16X 0.9900 .
C16L H16Y 0.9900 .
N1M C1M 1.365(11) .
N1M C3M 1.392(12) .
N1M Fe5 1.921(14) .
C1M N2M 1.358(12) .
C1M C4M 1.388(13) .
N2M C2M 1.356(12) .
N2M C13M 1.442(12) .
C2M C3M 1.393(12) .
C2M H2MA 0.9500 .
C3M H3MA 0.9500 .
C4M N3M 1.346(13) .
C4M H4MA 0.9500 .
N3M C5M 1.416(11) .
N3M Fe5 2.059(13) .
C5M C6M 1.469(15) .
C5M C12M 1.502(14) .
C5M H5MA 1.0000 .
C6M C7M 1.379(13) .
C6M C11M 1.383(12) .
C7M C8M 1.382(13) .
C7M H7MA 0.9500 .
C8M C9M 1.363(13) .
C8M H8MA 0.9500 .
C9M C10M 1.367(13) .
C9M H9MA 0.9500 .
C10M C11M 1.365(13) .
C10M H10M 0.9500 .
C11M H11M 0.9500 .
C12M H17C 0.9800 .
C12M H17D 0.9800 .
C12M H17E 0.9800 .
C13M C14M 1.557(14) .
C13M H17F 0.9900 .
C13M H17G 0.9900 .
C14M C15M 1.491(14) .
C14M H17H 0.9900 .
C14M H17I 0.9900 .
C15M C16M 1.526(14) .
C15M H17J 0.9900 .
C15M H17K 0.9900 .
C16M C16N 1.485(13) .
C16M H17L 0.9900 .
C16M H17M 0.9900 .
N1N C1N 1.350(11) .
N1N C3N 1.381(11) .
N1N Fe6 1.955(12) .
C1N N2N 1.358(11) .
C1N C4N 1.413(12) .
N2N C2N 1.357(11) .
N2N C13N 1.449(12) .
C2N C3N 1.389(13) .
C2N H2NA 0.9500 .
C3N H3NA 0.9500 .
C4N N3N 1.369(12) .
C4N H4NA 0.9500 .
N3N C5N 1.446(10) .
N3N Fe6 1.962(12) .
C5N C6N 1.474(13) .
C5N C12N 1.519(13) .
C5N H5NA 1.0000 .
C6N C7N 1.358(11) .
C6N C11N 1.370(12) .
C7N C8N 1.364(12) .
C7N H7NA 0.9500 .
C8N C9N 1.363(12) .
C8N H8NA 0.9500 .
C9N C10N 1.355(12) .
C9N H9NA 0.9500 .
C10N C11N 1.363(12) .
C10N H10N 0.9500 .
C11N H11N 0.9500 .
C12N H17N 0.9800 .
C12N H17O 0.9800 .
C12N H17P 0.9800 .
C13N C14N 1.532(13) .
C13N H17Q 0.9900 .
C13N H17R 0.9900 .
C14N C15N 1.535(14) .
C14N H17S 0.9900 .
C14N H17T 0.9900 .
C15N C16N 1.505(15) .
C15N H17U 0.9900 .
C15N H17V 0.9900 .
C16N H17W 0.9900 .
C16N H17X 0.9900 .
N1P C1P 1.373(11) .
N1P C3P 1.382(12) .
N1P Fe6 1.904(12) 3_565
C1P N2P 1.354(11) .
C1P C4P 1.397(13) .
N2P C2P 1.368(12) .
N2P C13P 1.429(12) .
C2P C3P 1.383(12) .
C2P H2PA 0.9500 .
C3P H3PA 0.9500 .
C4P N3P 1.348(11) .
C4P H4PA 0.9500 .
N3P C5P 1.434(11) .
N3P Fe6 2.039(12) 3_565
C5P C12P 1.516(13) .
C5P C6P 1.518(14) .
C5P H5PA 1.0000 .
C6P C7P 1.361(12) .
C6P C11P 1.374(12) .
C7P C8P 1.348(13) .
C7P H7PA 0.9500 .
C8P C9P 1.360(12) .
C8P H8PA 0.9500 .
C9P C10P 1.377(12) .
C9P H9PA 0.9500 .
C10P C11P 1.391(13) .
C10P H10O 0.9500 .
C11P H11O 0.9500 .
C12P H17Y 0.9800 .
C12P H17Z 0.9800 .
C12P H18A 0.9800 .
C13P C14P 1.524(13) .
C13P H18B 0.9900 .
C13P H18C 0.9900 .
C14P C15P 1.498(14) .
C14P H18D 0.9900 .
C14P H18E 0.9900 .
C15P C16P 1.478(16) .
C15P H18F 0.9900 .
C15P H18G 0.9900 .
C16P C16Q 1.461(14) .
C16P H18H 0.9900 .
C16P H18R 0.9900 .
N1Q C1Q 1.374(12) .
N1Q C3Q 1.390(11) .
N1Q Fe6 2.003(12) .
C1Q N2Q 1.387(12) .
C1Q C4Q 1.416(12) .
N2Q C2Q 1.357(12) .
N2Q C13Q 1.451(13) .
C2Q C3Q 1.383(13) .
C2Q H2QA 0.9500 .
C3Q H3QA 0.9500 .
C4Q N3Q 1.359(13) .
C4Q H4QA 0.9500 .
N3Q C5Q 1.443(10) .
N3Q Fe6 1.988(12) .
C5Q C6Q 1.515(14) .
C5Q C12Q 1.537(14) .
C5Q H5QA 1.0000 .
C6Q C7Q 1.371(12) .
C6Q C11Q 1.372(12) .
C7Q C8Q 1.382(13) .
C7Q H7QA 0.9500 .
C8Q C9Q 1.355(12) .
C8Q H8QA 0.9500 .
C9Q C10Q 1.360(12) .
C9Q H9QA 0.9500 .
C10Q C11Q 1.375(13) .
C10Q H10P 0.9500 .
C11Q H11P 0.9500 .
C12Q H18I 0.9800 .
C12Q H18J 0.9800 .
C12Q H18K 0.9800 .
C13Q C14Q 1.527(14) .
C13Q H18L 0.9900 .
C13Q H18M 0.9900 .
C14Q C15Q 1.498(16) .
C14Q H18N 0.9900 .
C14Q H18O 0.9900 .
C15Q C16Q 1.450(15) .
C15Q H18P 0.9900 .
C15Q H18Q 0.9900 .
C16Q H18S 0.9900 .
C16Q H18T 0.9900 .
Fe5 N1M 1.921(14) 3_565
Fe5 N1M 1.921(14) 2_665
Fe5 N3M 2.059(14) 3_565
Fe5 N3M 2.059(13) 2_665
Fe6 N1P 1.904(12) 2_665
Fe6 N3P 2.039(12) 2_665
B1A F2A 1.338(11) .
B1A F3A 1.355(11) .
B1A F4A 1.369(11) .
B1A F1A 1.377(11) .
B1B F3B 1.352(12) .
B1B F4B 1.353(12) .
B1B F2B 1.359(12) .
B1B F1B 1.359(12) .
B1C F4C 1.338(12) .
B1C F2C 1.359(12) .
B1C F3C 1.373(11) .
B1C F1C 1.375(11) .
B1D F4D 1.343(12) .
B1D F1D 1.359(12) .
B1D F2D 1.362(12) .
B1D F3D 1.372(12) .
B1E F4E 1.352(13) .
B1E F2E 1.354(13) .
B1E F3E 1.356(12) .
B1E F1E 1.369(12) .
B1G F2G 1.345(12) .
B1G F3G 1.354(12) .
B1G F4G 1.357(12) .
B1G F1G 1.369(12) .
B1F F2F 1.348(12) .
B1F F3F 1.351(12) .
B1F F4F 1.362(12) .
B1F F1F 1.367(12) .
B1H F4H 1.352(12) .
B1H F2H 1.361(12) .
B1H F1H 1.363(13) .
B1H F3H 1.367(12) .
B1I F2I 1.361(14) .
B1I F1I 1.366(10) 3_565
B1I F1I 1.367(10) .
B1I F1I 1.367(10) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.121 1445 384 ' '
2 0.000 0.000 0.379 1445 384 ' '
3 -0.058 0.382 0.454 10817 3321 ' '
4 0.160 0.334 0.156 319 137 ' '
5 0.175 0.840 0.156 318 137 ' '
6 0.093 0.780 0.619 7 2 ' '
7 0.174 0.809 0.527 19 13 ' '
8 0.190 0.364 0.527 19 13 ' '
9 0.220 0.313 0.619 7 2 ' '
10 0.334 0.175 0.656 319 139 ' '
11 0.333 0.667 0.657 377 160 ' '
12 0.333 0.667 0.049 121 50 ' '
13 0.313 0.093 0.119 7 3 ' '
14 0.364 0.174 0.027 19 13 ' '
15 0.665 0.825 0.156 319 135 ' '
16 0.667 0.333 0.157 377 159 ' '
17 0.667 0.333 0.549 121 49 ' '
18 0.636 0.826 0.527 19 13 ' '
19 0.687 0.907 0.619 7 2 ' '
20 0.825 0.160 0.656 319 137 ' '
21 0.840 0.665 0.656 319 137 ' '
22 0.780 0.687 0.119 7 3 ' '
23 0.809 0.636 0.027 19 13 ' '
24 0.826 0.191 0.027 19 13 ' '
25 0.907 0.220 0.119 7 2 ' '
