#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:46:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178823 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107778.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_4107778
loop_
_publ_author_name
'Ying Yu'
'Azwana R. Sadique'
'Jeremy M. Smith'
'Thomas R. Dugan'
'Ryan E. Cowley'
'William W. Brennessel'
'Christine J. Flaschenriem'
'Eckhard Bill'
'Thomas R. Cundari'
'Patrick L. Holland'
_publ_section_title
;
 The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6624
_journal_page_last               6638
_journal_paper_doi               10.1021/ja710669w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C45 H69 Fe N5'
_chemical_formula_sum            'C45 H69 Fe N5'
_chemical_formula_weight         735.90
_chemical_name_common            holas06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.480(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.747(2)
_cell_length_b                   19.519(5)
_cell_length_c                   10.807(3)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    100.0(1)
_cell_volume                     2042.9(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55975
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0429
_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)+(0.0622P)²+0.3936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5139
_reflns_number_total             6309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710669w-file004_07.cif
_cod_data_source_block           8b
_cod_original_cell_volume        2043.0(9)
_cod_database_code               4107778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30227(3) 0.2500 0.80025(2) 0.02689(9) Uani 1 2 d S . .
N1 N 0.20349(19) 0.2500 0.96124(17) 0.0357(4) Uani 1 2 d S A .
H H 0.129(3) 0.2500 1.006(3) 0.043 Uiso 1 2 d S . .
N2 N 0.31710(19) 0.2500 1.03853(15) 0.0286(3) Uani 1 2 d S . .
N3 N 0.41944(17) 0.2500 0.97328(13) 0.0211(3) Uani 1 2 d S . .
C1 C 0.5577(7) 0.2596(11) 1.0391(9) 0.023(2) Uani 0.3771(13) 1 d PD . -1
C2 C 0.6087(4) 0.3309(2) 1.0039(3) 0.0263(5) Uani 0.3771(13) 1 d PD . -1
H2A H 0.6008 0.3352 0.9121 0.032 Uiso 0.3771(13) 1 calc PR . -1
H2B H 0.5502 0.3666 1.0362 0.032 Uiso 0.3771(13) 1 calc PR . -1
C3 C 0.5676(3) 0.2548(18) 1.1805(3) 0.026(2) Uani 0.3771(13) 1 d PD . -1
H3A H 0.5333 0.2096 1.2050 0.031 Uiso 0.3771(13) 1 calc PR . -1
H3B H 0.5094 0.2907 1.2129 0.031 Uiso 0.3771(13) 1 calc PR . -1
C4 C 0.6494(4) 0.2054(2) 0.9874(3) 0.0263(5) Uani 0.3771(13) 1 d PD . -1
H4A H 0.6424 0.2094 0.8956 0.032 Uiso 0.3771(13) 1 calc PR . -1
H4B H 0.6172 0.1591 1.0081 0.032 Uiso 0.3771(13) 1 calc PR . -1
C5 C 0.7593(5) 0.3414(2) 1.0582(4) 0.0359(6) Uani 0.3771(13) 1 d PD . -1
H5A H 0.7916 0.3880 1.0356 0.043 Uiso 0.3771(13) 1 calc PR . -1
C6 C 0.7190(5) 0.2642(2) 1.2367(4) 0.0308(12) Uani 0.3771(13) 1 d PD . -1
H6A H 0.7258 0.2605 1.3295 0.037 Uiso 0.3771(13) 1 calc PR . -1
C7 C 0.8012(5) 0.2148(3) 1.0428(5) 0.0370(8) Uani 0.3771(13) 1 d PD . -1
H7A H 0.8609 0.1791 1.0097 0.044 Uiso 0.3771(13) 1 calc PR . -1
C8 C 0.7680(5) 0.3343(3) 1.2005(4) 0.0341(9) Uani 0.3771(13) 1 d PD . -1
H8A H 0.8647 0.3412 1.2374 0.041 Uiso 0.3771(13) 1 calc PR . -1
H8B H 0.7104 0.3701 1.2340 0.041 Uiso 0.3771(13) 1 calc PR . -1
C9 C 0.8087(5) 0.2096(2) 1.1855(4) 0.0359(6) Uani 0.3771(13) 1 d PD . -1
H9A H 0.7771 0.1637 1.2088 0.043 Uiso 0.3771(13) 1 calc PR . -1
H9B H 0.9056 0.2154 1.2226 0.043 Uiso 0.3771(13) 1 calc PR . -1
C10 C 0.8486(5) 0.2870(3) 1.0087(5) 0.0370(8) Uani 0.3771(13) 1 d PD . -1
H10A H 0.9458 0.2940 1.0439 0.044 Uiso 0.3771(13) 1 calc PR . -1
H10B H 0.8437 0.2912 0.9170 0.044 Uiso 0.3771(13) 1 calc PR . -1
C1' C 0.560(2) 0.2503(16) 1.038(3) 0.023(2) Uani 0.1229(13) 1 d PD . -5
C2' C 0.5930(14) 0.1886(9) 1.1265(14) 0.0263(5) Uani 0.1229(13) 1 d PD . -5
H2'A H 0.5296 0.1880 1.1918 0.032 Uiso 0.1229(13) 1 calc PR . -5
H2'B H 0.5815 0.1452 1.0790 0.032 Uiso 0.1229(13) 1 calc PR . -5
C3' C 0.6576(10) 0.2391(7) 0.9400(8) 0.026(2) Uani 0.1229(13) 1 d PD . -5
H3'A H 0.6299 0.2680 0.8661 0.031 Uiso 0.1229(13) 1 calc PR . -5
H3'B H 0.6556 0.1906 0.9135 0.031 Uiso 0.1229(13) 1 calc PR . -5
C4' C 0.5717(13) 0.3165(9) 1.1157(14) 0.0263(5) Uani 0.1229(13) 1 d PD . -5
H4'A H 0.5052 0.3155 1.1785 0.032 Uiso 0.1229(13) 1 calc PR . -5
H4'B H 0.5500 0.3566 1.0608 0.032 Uiso 0.1229(13) 1 calc PR . -5
C5' C 0.7429(16) 0.1959(8) 1.1860(14) 0.0359(6) Uani 0.1229(13) 1 d PD . -5
H5'A H 0.7667 0.1553 1.2406 0.043 Uiso 0.1229(13) 1 calc PR . -5
C6' C 0.8100(12) 0.2597(7) 1.0011(10) 0.0308(12) Uani 0.1229(13) 1 d PD . -5
H6'A H 0.8753 0.2625 0.9363 0.037 Uiso 0.1229(13) 1 calc PR . -5
C7' C 0.7207(14) 0.3225(9) 1.1813(13) 0.0370(8) Uani 0.1229(13) 1 d PD . -5
H7'A H 0.7316 0.3653 1.2323 0.044 Uiso 0.1229(13) 1 calc PR . -5
C8' C 0.8423(13) 0.1984(7) 1.0849(12) 0.0341(9) Uani 0.1229(13) 1 d PD . -5
H8'A H 0.9387 0.2014 1.1247 0.041 Uiso 0.1229(13) 1 calc PR . -5
H8'B H 0.8331 0.1558 1.0348 0.041 Uiso 0.1229(13) 1 calc PR . -5
C9' C 0.8167(16) 0.3236(7) 1.0797(13) 0.0359(6) Uani 0.1229(13) 1 d PD . -5
H9'A H 0.7930 0.3635 1.0249 0.043 Uiso 0.1229(13) 1 calc PR . -5
H9'B H 0.9127 0.3299 1.1188 0.043 Uiso 0.1229(13) 1 calc PR . -5
C10' C 0.7581(13) 0.2589(9) 1.2635(11) 0.0370(8) Uani 0.1229(13) 1 d PD . -5
H10C H 0.8545 0.2628 1.3031 0.044 Uiso 0.1229(13) 1 calc PR . -5
H10D H 0.6966 0.2562 1.3302 0.044 Uiso 0.1229(13) 1 calc PR . -5
N11 N 0.2956(3) 0.18240(18) 0.6760(2) 0.0156(6) Uani 0.50 1 d P A -1
N21 N 0.2929(3) 0.33740(18) 0.6836(2) 0.0156(6) Uani 0.50 1 d P A -1
C11 C 0.1721(3) 0.13859(15) 0.4666(3) 0.0199(5) Uani 0.50 1 d P A -1
C21 C 0.2251(3) 0.19468(19) 0.5632(3) 0.0168(7) Uani 0.50 1 d P A -1
C31 C 0.1861(2) 0.26152(17) 0.5266(2) 0.0164(10) Uani 0.50 1 d P A -1
H31A H 0.1193 0.2625 0.4555 0.020 Uiso 0.50 1 calc PR A -1
C41 C 0.2235(3) 0.32721(19) 0.5711(3) 0.0168(7) Uani 0.50 1 d P A -1
C51 C 0.1627(3) 0.38565(15) 0.4815(3) 0.0199(5) Uani 0.50 1 d P A -1
C61 C 0.2209(4) 0.06465(18) 0.4910(3) 0.0271(6) Uani 0.50 1 d P A -1
H61A H 0.1768 0.0347 0.4254 0.041 Uiso 0.50 1 calc PR A -1
H61B H 0.1958 0.0495 0.5720 0.041 Uiso 0.50 1 calc PR A -1
H61C H 0.3214 0.0624 0.4914 0.041 Uiso 0.50 1 calc PR A -1
C71 C 0.2117(4) 0.15675(18) 0.3362(3) 0.0279(5) Uani 0.50 1 d P A -1
H71A H 0.1818 0.1199 0.2777 0.042 Uiso 0.50 1 calc PR A -1
H71B H 0.3121 0.1622 0.3405 0.042 Uiso 0.50 1 calc PR A -1
H71C H 0.1664 0.1996 0.3076 0.042 Uiso 0.50 1 calc PR A -1
C81 C 0.0120(3) 0.13712(18) 0.4630(3) 0.0273(4) Uani 0.50 1 d P A -1
H81A H -0.0265 0.1041 0.4000 0.041 Uiso 0.50 1 calc PR A -1
H81B H -0.0253 0.1828 0.4419 0.041 Uiso 0.50 1 calc PR A -1
H81C H -0.0130 0.1235 0.5448 0.041 Uiso 0.50 1 calc PR A -1
C91 C 0.2185(4) 0.45759(19) 0.5086(3) 0.0271(6) Uani 0.50 1 d P A -1
H91A H 0.1719 0.4897 0.4480 0.041 Uiso 0.50 1 calc PR A -1
H91B H 0.3180 0.4582 0.5023 0.041 Uiso 0.50 1 calc PR A -1
H91C H 0.2015 0.4711 0.5928 0.041 Uiso 0.50 1 calc PR A -1
C101 C 0.0066(4) 0.38649(18) 0.4959(3) 0.0279(5) Uani 0.50 1 d P A -1
H10E H -0.0385 0.4231 0.4442 0.042 Uiso 0.50 1 calc PR A -1
H10F H -0.0063 0.3946 0.5833 0.042 Uiso 0.50 1 calc PR A -1
H10G H -0.0343 0.3423 0.4694 0.042 Uiso 0.50 1 calc PR A -1
C111 C 0.1802(3) 0.37039(18) 0.3435(3) 0.0273(4) Uani 0.50 1 d P A -1
H11A H 0.1436 0.4088 0.2914 0.041 Uiso 0.50 1 calc PR A -1
H11B H 0.1297 0.3285 0.3172 0.041 Uiso 0.50 1 calc PR A -1
H11C H 0.2783 0.3643 0.3345 0.041 Uiso 0.50 1 calc PR A -1
C12 C 0.3660(4) 0.1196(2) 0.7140(4) 0.0188(5) Uani 0.50 1 d P A -1
C22 C 0.3115(4) 0.0773(2) 0.8022(3) 0.0235(5) Uani 0.50 1 d P A -1
C32 C 0.3864(5) 0.01934(19) 0.8454(3) 0.0322(5) Uani 0.50 1 d P A -1
H32A H 0.3510 -0.0104 0.9036 0.039 Uiso 0.50 1 calc PR A -1
C42 C 0.5156(4) 0.00494(19) 0.8021(3) 0.0293(5) Uani 0.50 1 d P A -1
H42A H 0.5649 -0.0352 0.8297 0.035 Uiso 0.50 1 calc PR A -1
C52 C 0.5686(3) 0.04757(17) 0.7223(3) 0.0263(4) Uani 0.50 1 d P A -1
H52A H 0.6567 0.0377 0.6970 0.032 Uiso 0.50 1 calc PR A -1
C62 C 0.4979(3) 0.10640(18) 0.6752(3) 0.0223(4) Uani 0.50 1 d P A -1
C72 C 0.1716(8) 0.0891(5) 0.8542(4) 0.0295(6) Uani 0.50 1 d P A -1
H72A H 0.1389 0.1359 0.8270 0.035 Uiso 0.50 1 calc PR A -1
C82 C 0.1838(12) 0.0881(5) 0.9996(7) 0.0334(8) Uani 0.50 1 d P A -1
H82A H 0.0980 0.1053 1.0275 0.050 Uiso 0.50 1 calc PR A -1
H82B H 0.2610 0.1173 1.0333 0.050 Uiso 0.50 1 calc PR A -1
H82C H 0.2002 0.0411 1.0294 0.050 Uiso 0.50 1 calc PR A -1
C92 C 0.0585(7) 0.0380(4) 0.8030(5) 0.0480(13) Uani 0.50 1 d P A -1
H92A H 0.0421 0.0423 0.7122 0.072 Uiso 0.50 1 calc PR A -1
H92B H -0.0270 0.0480 0.8392 0.072 Uiso 0.50 1 calc PR A -1
H92C H 0.0886 -0.0088 0.8249 0.072 Uiso 0.50 1 calc PR A -1
C102 C 0.5613(3) 0.15169(17) 0.5840(3) 0.0293(5) Uani 0.50 1 d P A -1
H10H H 0.4945 0.1892 0.5577 0.035 Uiso 0.50 1 calc PR A -1
C112 C 0.6927(3) 0.1839(2) 0.6472(3) 0.0437(6) Uani 0.50 1 d P A -1
H11D H 0.6709 0.2118 0.7177 0.065 Uiso 0.50 1 calc PR A -1
H11E H 0.7343 0.2129 0.5874 0.065 Uiso 0.50 1 calc PR A -1
H11F H 0.7579 0.1477 0.6772 0.065 Uiso 0.50 1 calc PR A -1
C122 C 0.5955(4) 0.1137(2) 0.4665(3) 0.0443(6) Uani 0.50 1 d P A -1
H12A H 0.5126 0.0903 0.4276 0.066 Uiso 0.50 1 calc PR A -1
H12B H 0.6682 0.0798 0.4896 0.066 Uiso 0.50 1 calc PR A -1
H12C H 0.6275 0.1466 0.4077 0.066 Uiso 0.50 1 calc PR A -1
C13 C 0.3547(4) 0.3994(2) 0.7328(4) 0.0188(5) Uani 0.50 1 d P A -1
C23 C 0.2897(4) 0.4427(2) 0.8097(3) 0.0235(5) Uani 0.50 1 d P A -1
C33 C 0.3550(5) 0.50280(19) 0.8527(3) 0.0322(5) Uani 0.50 1 d P A -1
H33A H 0.3094 0.5333 0.9029 0.039 Uiso 0.50 1 calc PR A -1
C43 C 0.4843(4) 0.51854(18) 0.8235(3) 0.0293(5) Uani 0.50 1 d P A -1
H43A H 0.5266 0.5605 0.8514 0.035 Uiso 0.50 1 calc PR A -1
C53 C 0.5521(3) 0.47458(19) 0.7550(3) 0.0263(4) Uani 0.50 1 d P A -1
H53A H 0.6428 0.4858 0.7377 0.032 Uiso 0.50 1 calc PR A -1
C63 C 0.4926(3) 0.41335(18) 0.7092(3) 0.0223(4) Uani 0.50 1 d P A -1
C73 C 0.1482(8) 0.4266(5) 0.8458(4) 0.0295(6) Uani 0.50 1 d P A -1
H73A H 0.1161 0.3817 0.8086 0.035 Uiso 0.50 1 calc PR A -1
C83 C 0.1575(11) 0.4220(5) 0.9869(7) 0.0334(8) Uani 0.50 1 d P A -1
H83A H 0.0666 0.4105 1.0116 0.050 Uiso 0.50 1 calc PR A -1
H83B H 0.1880 0.4662 1.0235 0.050 Uiso 0.50 1 calc PR A -1
H83C H 0.2240 0.3864 1.0167 0.050 Uiso 0.50 1 calc PR A -1
C93 C 0.0463(7) 0.4816(4) 0.8012(5) 0.0480(13) Uani 0.50 1 d P A -1
H93A H 0.0413 0.4855 0.7104 0.072 Uiso 0.50 1 calc PR A -1
H93B H 0.0761 0.5254 0.8395 0.072 Uiso 0.50 1 calc PR A -1
H93C H -0.0450 0.4696 0.8245 0.072 Uiso 0.50 1 calc PR A -1
C103 C 0.5770(3) 0.36272(17) 0.6424(3) 0.0293(5) Uani 0.50 1 d P A -1
H10I H 0.5461 0.3157 0.6633 0.035 Uiso 0.50 1 calc PR A -1
C113 C 0.7345(3) 0.3672(2) 0.6855(4) 0.0437(6) Uani 0.50 1 d P A -1
H11G H 0.7811 0.3272 0.6550 0.065 Uiso 0.50 1 calc PR A -1
H11J H 0.7495 0.3683 0.7767 0.065 Uiso 0.50 1 calc PR A -1
H11H H 0.7720 0.4090 0.6521 0.065 Uiso 0.50 1 calc PR A -1
C123 C 0.5558(4) 0.3695(3) 0.5015(3) 0.0443(6) Uani 0.50 1 d P A -1
H12G H 0.4610 0.3563 0.4708 0.066 Uiso 0.50 1 calc PR A -1
H12D H 0.6209 0.3396 0.4647 0.066 Uiso 0.50 1 calc PR A -1
H12E H 0.5716 0.4172 0.4782 0.066 Uiso 0.50 1 calc PR A -1
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'
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
N11 Fe1 N11 89.26(15) 4_565 .
N11 Fe1 N3 127.91(8) 4_565 .
N11 Fe1 N3 127.91(8) . .
N11 Fe1 N1 127.98(8) 4_565 .
N11 Fe1 N1 127.98(8) . .
N3 Fe1 N1 60.46(7) . .
N11 Fe1 N21 9.10(10) 4_565 .
N11 Fe1 N21 98.32(9) . .
N3 Fe1 N21 121.22(7) . .
N1 Fe1 N21 120.32(7) . .
N11 Fe1 N21 98.32(9) 4_565 4_565
N11 Fe1 N21 9.09(11) . 4_565
N3 Fe1 N21 121.22(7) . 4_565
N1 Fe1 N21 120.32(7) . 4_565
N21 Fe1 N21 107.36(13) . 4_565
N2 N1 Fe1 95.48(12) . .
N2 N1 H 109.2(19) . .
Fe1 N1 H 155.4(19) . .
N3 N2 N1 107.63(16) . .
N2 N3 C1 117.5(4) . .
N2 N3 C1 117.5(4) . 4_565
N2 N3 C1' 118.5(11) . .
N2 N3 Fe1 96.43(12) . .
C1 N3 Fe1 145.1(5) . .
C1 N3 Fe1 145.1(5) 4_565 .
C1' N3 Fe1 145.1(11) . .
N3 C1 C3 115.5(7) . .
N3 C1 C4 106.1(9) . .
C3 C1 C4 110.5(14) . .
N3 C1 C2 107.5(10) . .
C3 C1 C2 108.5(15) . .
C4 C1 C2 108.4(7) . .
C5 C2 C1 110.4(4) . .
C5 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
C5 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C1 C3 C6 109.7(5) . .
C1 C3 H3A 109.7 . .
C6 C3 H3A 109.7 . .
C1 C3 H3B 109.7 . .
C6 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C1 C4 C7 110.5(5) . .
C1 C4 H4A 109.6 . .
C7 C4 H4A 109.6 . .
C1 C4 H4B 109.6 . .
C7 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C10 C5 C2 109.6(4) . .
C10 C5 C8 108.8(4) . .
C2 C5 C8 108.3(4) . .
C10 C5 H5A 110.1 . .
C2 C5 H5A 110.1 . .
C8 C5 H5A 110.1 . .
C8 C6 C9 109.1(4) . .
C8 C6 C3 108.8(12) . .
C9 C6 C3 109.7(11) . .
C8 C6 H6A 109.7 . .
C9 C6 H6A 109.7 . .
C3 C6 H6A 109.7 . .
C9 C7 C10 108.5(4) . .
C9 C7 C4 108.4(4) . .
C10 C7 C4 108.4(5) . .
C9 C7 H7A 110.5 . .
C10 C7 H7A 110.5 . .
C4 C7 H7A 110.5 . .
C6 C8 C5 110.9(4) . .
C6 C8 H8A 109.5 . .
C5 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 108.0 . .
C6 C9 C7 110.8(4) . .
C6 C9 H9A 109.5 . .
C7 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C5 C10 C7 111.0(3) . .
C5 C10 H10A 109.4 . .
C7 C10 H10A 109.4 . .
C5 C10 H10B 109.4 . .
C7 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N3 C1' C3' 106.8(16) . .
N3 C1' C4' 105.9(16) . .
C3' C1' C4' 119(2) . .
N3 C1' C2' 114.4(19) . .
C3' C1' C2' 102.3(17) . .
C4' C1' C2' 108.8(16) . .
C5' C2' C1' 108.0(11) . .
C5' C2' H2'A 110.1 . .
C1' C2' H2'A 110.1 . .
C5' C2' H2'B 110.1 . .
C1' C2' H2'B 110.1 . .
H2'A C2' H2'B 108.4 . .
C1' C3' C6' 107.5(10) . .
C1' C3' H3'A 110.2 . .
C6' C3' H3'A 110.2 . .
C1' C3' H3'B 110.2 . .
C6' C3' H3'B 110.2 . .
H3'A C3' H3'B 108.5 . .
C1' C4' C7' 108.9(12) . .
C1' C4' H4'A 109.9 . .
C7' C4' H4'A 109.9 . .
C1' C4' H4'B 109.9 . .
C7' C4' H4'B 109.9 . .
H4'A C4' H4'B 108.3 . .
C10' C5' C2' 110.1(12) . .
C10' C5' C8' 110.1(11) . .
C2' C5' C8' 110.6(11) . .
C10' C5' H5'A 108.7 . .
C2' C5' H5'A 108.7 . .
C8' C5' H5'A 108.7 . .
C9' C6' C8' 109.0(10) . .
C9' C6' C3' 114.7(11) . .
C8' C6' C3' 99.7(10) . .
C9' C6' H6'A 111.0 . .
C8' C6' H6'A 111.0 . .
C3' C6' H6'A 111.0 . .
C9' C7' C10' 107.6(11) . .
C9' C7' C4' 107.0(12) . .
C10' C7' C4' 110.5(12) . .
C9' C7' H7'A 110.6 . .
C10' C7' H7'A 110.6 . .
C4' C7' H7'A 110.6 . .
C6' C8' C5' 110.1(11) . .
C6' C8' H8'A 109.6 . .
C5' C8' H8'A 109.6 . .
C6' C8' H8'B 109.6 . .
C5' C8' H8'B 109.6 . .
H8'A C8' H8'B 108.1 . .
C6' C9' C7' 113.9(11) . .
C6' C9' H9'A 108.8 . .
C7' C9' H9'A 108.8 . .
C6' C9' H9'B 108.8 . .
C7' C9' H9'B 108.8 . .
H9'A C9' H9'B 107.7 . .
C5' C10' C7' 109.8(10) . .
C5' C10' H10C 109.7 . .
C7' C10' H10C 109.7 . .
C5' C10' H10D 109.7 . .
C7' C10' H10D 109.7 . .
H10C C10' H10D 108.2 . .
C21 N11 C12 125.8(4) . .
C21 N11 Fe1 119.6(3) . .
C12 N11 Fe1 114.6(2) . .
C41 N21 C13 127.8(4) . .
C41 N21 Fe1 113.9(3) . .
C13 N21 Fe1 118.2(2) . .
C61 C11 C71 105.6(3) . .
C61 C11 C81 106.1(3) . .
C71 C11 C81 109.6(2) . .
C61 C11 C21 118.2(2) . .
C71 C11 C21 110.6(2) . .
C81 C11 C21 106.6(3) . .
N11 C21 C31 120.9(3) . .
N11 C21 C11 125.1(3) . .
C31 C21 C11 113.9(2) . .
C41 C31 C21 134.6(2) . .
C41 C31 H31A 112.7 . .
C21 C31 H31A 112.7 . .
N21 C41 C31 122.2(3) . .
N21 C41 C51 124.7(3) . .
C31 C41 C51 112.8(2) . .
C91 C51 C101 107.8(3) . .
C91 C51 C111 106.6(3) . .
C101 C51 C111 108.4(2) . .
C91 C51 C41 116.8(3) . .
C101 C51 C41 104.7(3) . .
C111 C51 C41 112.3(2) . .
C22 C12 C62 121.1(4) . .
C22 C12 N11 119.1(4) . .
C62 C12 N11 119.1(2) . .
C32 C22 C12 118.5(4) . .
C32 C22 C72 116.5(5) . .
C12 C22 C72 125.0(5) . .
C22 C32 C42 120.0(3) . .
C22 C32 H32A 120.0 . .
C42 C32 H32A 120.0 . .
C52 C42 C32 120.6(3) . .
C52 C42 H42A 119.7 . .
C32 C42 H42A 119.7 . .
C42 C52 C62 122.0(3) . .
C42 C52 H52A 119.0 . .
C62 C52 H52A 119.0 . .
C52 C62 C12 117.6(3) . .
C52 C62 C102 119.7(3) . .
C12 C62 C102 122.6(3) . .
C92 C72 C22 113.3(5) . .
C92 C72 C82 108.8(4) . .
C22 C72 C82 113.1(7) . .
C92 C72 H72A 107.0 . .
C22 C72 H72A 107.0 . .
C82 C72 H72A 107.0 . .
C62 C102 C112 109.7(3) . .
C62 C102 C122 113.5(3) . .
C112 C102 C122 108.7(3) . .
C62 C102 H10H 108.3 . .
C112 C102 H10H 108.3 . .
C122 C102 H10H 108.3 . .
C23 C13 C63 119.6(4) . .
C23 C13 N21 122.5(4) . .
C63 C13 N21 117.6(3) . .
C13 C23 C33 119.5(4) . .
C13 C23 C73 121.4(5) . .
C33 C23 C73 119.1(4) . .
C43 C33 C23 120.8(4) . .
C43 C33 H33A 119.6 . .
C23 C33 H33A 119.6 . .
C53 C43 C33 120.2(3) . .
C53 C43 H43A 119.9 . .
C33 C43 H43A 119.9 . .
C43 C53 C63 121.9(3) . .
C43 C53 H53A 119.0 . .
C63 C53 H53A 119.0 . .
C53 C63 C13 117.7(3) . .
C53 C63 C103 120.1(3) . .
C13 C63 C103 122.2(3) . .
C93 C73 C23 111.0(6) . .
C93 C73 C83 109.1(4) . .
C23 C73 C83 108.6(7) . .
C93 C73 H73A 109.4 . .
C23 C73 H73A 109.4 . .
C83 C73 H73A 109.4 . .
C123 C103 C63 113.6(3) . .
C123 C103 C113 108.3(3) . .
C63 C103 C113 112.9(3) . .
C123 C103 H10I 107.2 . .
C63 C103 H10I 107.2 . .
C113 C103 H10I 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.878(4) 4_565
Fe1 N11 1.878(4) .
Fe1 N3 2.0782(16) .
Fe1 N1 2.0814(18) .
Fe1 N21 2.117(4) .
Fe1 N21 2.117(4) 4_565
N1 N2 1.310(3) .
N1 H 0.91(3) .
N2 N3 1.285(2) .
N3 C1 1.463(7) .
N3 C1 1.463(7) 4_565
N3 C1' 1.464(19) .
C1 C3 1.523(11) .
C1 C4 1.531(15) .
C1 C2 1.54(2) .
C2 C5 1.532(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C6 1.542(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C7 1.543(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.508(7) .
C5 C8 1.537(6) .
C5 H5A 1.0000 .
C6 C8 1.515(6) .
C6 C9 1.521(6) .
C6 H6A 1.0000 .
C7 C9 1.538(7) .
C7 C10 1.542(7) .
C7 H7A 1.0000 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C1' C3' 1.52(3) .
C1' C4' 1.54(2) .
C1' C2' 1.55(3) .
C2' C5' 1.535(15) .
C2' H2'A 0.9900 .
C2' H2'B 0.9900 .
C3' C6' 1.607(12) .
C3' H3'A 0.9900 .
C3' H3'B 0.9900 .
C4' C7' 1.548(15) .
C4' H4'A 0.9900 .
C4' H4'B 0.9900 .
C5' C10' 1.486(16) .
C5' C8' 1.541(15) .
C5' H5'A 1.0000 .
C6' C9' 1.507(14) .
C6' C8' 1.512(14) .
C6' H6'A 1.0000 .
C7' C9' 1.521(15) .
C7' C10' 1.546(16) .
C7' H7'A 1.0000 .
C8' H8'A 0.9900 .
C8' H8'B 0.9900 .
C9' H9'A 0.9900 .
C9' H9'B 0.9900 .
C10' H10C 0.9900 .
C10' H10D 0.9900 .
N11 C21 1.352(4) .
N11 C12 1.442(5) .
N21 C41 1.338(4) .
N21 C13 1.427(4) .
C11 C61 1.533(4) .
C11 C71 1.544(4) .
C11 C81 1.556(4) .
C11 C21 1.560(5) .
C21 C31 1.403(4) .
C31 C41 1.403(4) .
C31 H31A 0.9500 .
C41 C51 1.568(5) .
C51 C91 1.522(4) .
C51 C101 1.547(5) .
C51 C111 1.549(4) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C101 H10G 0.9800 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C12 C22 1.408(4) .
C12 C62 1.421(6) .
C22 C32 1.399(6) .
C22 C72 1.549(9) .
C32 C42 1.419(6) .
C32 H32A 0.9500 .
C42 C52 1.343(5) .
C42 H42A 0.9500 .
C52 C62 1.405(4) .
C52 H52A 0.9500 .
C62 C102 1.507(4) .
C72 C92 1.543(6) .
C72 C82 1.563(9) .
C72 H72A 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C102 C112 1.518(5) .
C102 C122 1.539(5) .
C102 H10H 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C13 C23 1.387(4) .
C13 C63 1.423(5) .
C23 C33 1.390(6) .
C23 C73 1.509(10) .
C33 C43 1.368(6) .
C33 H33A 0.9500 .
C43 C53 1.353(5) .
C43 H43A 0.9500 .
C53 C63 1.394(5) .
C53 H53A 0.9500 .
C63 C103 1.520(4) .
C73 C93 1.504(6) .
C73 C83 1.520(8) .
C73 H73A 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C103 C123 1.518(5) .
C103 C113 1.555(4) .
C103 H10I 1.0000 .
C113 H11G 0.9800 .
C113 H11J 0.9800 .
C113 H11H 0.9800 .
C123 H12G 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N11 Fe1 N1 N2 -116.97(11) 4_565 .
N11 Fe1 N1 N2 116.97(11) . .
N3 Fe1 N1 N2 0.0 . .
N21 Fe1 N1 N2 -111.02(9) . .
N21 Fe1 N1 N2 111.02(9) 4_565 .
Fe1 N1 N2 N3 0.0 . .
N1 N2 N3 C1 171.7(9) . .
N1 N2 N3 C1 -171.7(9) . 4_565
N1 N2 N3 C1' 179.8(14) . .
N1 N2 N3 Fe1 0.0 . .
N11 Fe1 N3 N2 117.08(10) 4_565 .
N11 Fe1 N3 N2 -117.08(10) . .
N1 Fe1 N3 N2 0.0 . .
N21 Fe1 N3 N2 109.58(8) . .
N21 Fe1 N3 N2 -109.58(8) 4_565 .
N11 Fe1 N3 C1 -50.0(14) 4_565 .
N11 Fe1 N3 C1 75.8(14) . .
N1 Fe1 N3 C1 -167.1(14) . .
N21 Fe1 N3 C1 -57.5(14) . .
N21 Fe1 N3 C1 83.3(14) 4_565 .
N11 Fe1 N3 C1 -75.8(14) 4_565 4_565
N11 Fe1 N3 C1 50.0(14) . 4_565
N1 Fe1 N3 C1 167.1(14) . 4_565
N21 Fe1 N3 C1 -83.3(14) . 4_565
N21 Fe1 N3 C1 57.5(14) 4_565 4_565
N11 Fe1 N3 C1' -63(2) 4_565 .
N11 Fe1 N3 C1' 63(2) . .
N1 Fe1 N3 C1' -180(2) . .
N21 Fe1 N3 C1' -70(2) . .
N21 Fe1 N3 C1' 71(2) 4_565 .
N2 N3 C1 C3 11(2) . .
Fe1 N3 C1 C3 176.8(14) . .
N2 N3 C1 C4 134.2(5) . .
Fe1 N3 C1 C4 -60.3(19) . .
N2 N3 C1 C2 -110.0(5) . .
Fe1 N3 C1 C2 55.5(16) . .
N3 C1 C2 C5 -173.8(5) . .
C3 C1 C2 C5 60.6(8) . .
C4 C1 C2 C5 -59.5(6) . .
N3 C1 C3 C6 178.7(16) . .
C4 C1 C3 C6 58(2) . .
C2 C1 C3 C6 -61(2) . .
N3 C1 C4 C7 175.3(7) . .
C3 C1 C4 C7 -58.8(14) . .
C2 C1 C4 C7 60.1(7) . .
C1 C2 C5 C10 59.3(6) . .
C1 C2 C5 C8 -59.2(6) . .
C1 C3 C6 C8 61(2) . .
C1 C3 C6 C9 -59(2) . .
C1 C4 C7 C9 58.2(8) . .
C1 C4 C7 C10 -59.5(8) . .
C9 C6 C8 C5 59.5(5) . .
C3 C6 C8 C5 -60.2(7) . .
C10 C5 C8 C6 -59.6(5) . .
C2 C5 C8 C6 59.4(5) . .
C8 C6 C9 C7 -59.1(5) . .
C3 C6 C9 C7 59.9(10) . .
C10 C7 C9 C6 58.3(5) . .
C4 C7 C9 C6 -59.3(5) . .
C2 C5 C10 C7 -59.1(5) . .
C8 C5 C10 C7 59.1(6) . .
C9 C7 C10 C5 -58.7(6) . .
C4 C7 C10 C5 58.9(5) . .
N2 N3 C1' C3' 171.5(12) . .
C1 N3 C1' C3' -104(13) . .
C1 N3 C1' C3' 86(11) 4_565 .
Fe1 N3 C1' C3' -9(4) . .
N2 N3 C1' C4' -61(2) . .
C1 N3 C1' C4' 24(11) . .
C1 N3 C1' C4' -146(13) 4_565 .
Fe1 N3 C1' C4' 118.8(16) . .
N2 N3 C1' C2' 59(2) . .
C1 N3 C1' C2' 144(14) . .
C1 N3 C1' C2' -26(10) 4_565 .
Fe1 N3 C1' C2' -121(2) . .
N3 C1' C2' C5' 179.4(15) . .
C3' C1' C2' C5' 64.3(16) . .
C4' C1' C2' C5' -62.4(17) . .
N3 C1' C3' C6' 164.7(15) . .
C4' C1' C3' C6' 45(2) . .
C2' C1' C3' C6' -74.8(16) . .
N3 C1' C4' C7' -176.7(15) . .
C3' C1' C4' C7' -57(2) . .
C2' C1' C4' C7' 59.9(17) . .
C1' C2' C5' C10' 63.2(17) . .
C1' C2' C5' C8' -58.6(18) . .
C1' C3' C6' C9' -41.7(19) . .
C1' C3' C6' C8' 74.5(17) . .
C1' C4' C7' C9' 59.5(19) . .
C1' C4' C7' C10' -57.4(19) . .
C9' C6' C8' C5' 56.1(14) . .
C3' C6' C8' C5' -64.3(12) . .
C10' C5' C8' C6' -60.5(14) . .
C2' C5' C8' C6' 61.3(15) . .
C8' C6' C9' C7' -57.0(15) . .
C3' C6' C9' C7' 53.8(16) . .
C10' C7' C9' C6' 57.3(17) . .
C4' C7' C9' C6' -61.5(16) . .
C2' C5' C10' C7' -60.6(14) . .
C8' C5' C10' C7' 61.5(14) . .
C9' C7' C10' C5' -58.6(14) . .
C4' C7' C10' C5' 57.8(15) . .
N11 Fe1 N11 C21 -32.2(3) 4_565 .
N3 Fe1 N11 C21 -172.40(17) . .
N1 Fe1 N11 C21 108.3(2) . .
N21 Fe1 N11 C21 -31.3(2) . .
N21 Fe1 N11 C21 142.7(9) 4_565 .
N11 Fe1 N11 C12 149.53(17) 4_565 .
N3 Fe1 N11 C12 9.3(2) . .
N1 Fe1 N11 C12 -70.1(2) . .
N21 Fe1 N11 C12 150.3(2) . .
N21 Fe1 N11 C12 -35.6(7) 4_565 .
N11 Fe1 N21 C41 34.9(7) 4_565 .
N11 Fe1 N21 C41 29.72(19) . .
N3 Fe1 N21 C41 174.28(17) . .
N1 Fe1 N21 C41 -113.99(19) . .
N21 Fe1 N21 C41 28.7(3) 4_565 .
N11 Fe1 N21 C13 -147.2(9) 4_565 .
N11 Fe1 N21 C13 -152.4(2) . .
N3 Fe1 N21 C13 -7.8(2) . .
N1 Fe1 N21 C13 63.9(2) . .
N21 Fe1 N21 C13 -153.37(18) 4_565 .
C12 N11 C21 C31 -166.1(3) . .
Fe1 N11 C21 C31 15.8(3) . .
C12 N11 C21 C11 17.8(4) . .
Fe1 N11 C21 C11 -160.3(2) . .
C61 C11 C21 N11 -9.8(4) . .
C71 C11 C21 N11 -131.6(3) . .
C81 C11 C21 N11 109.4(3) . .
C61 C11 C21 C31 173.9(3) . .
C71 C11 C21 C31 52.1(3) . .
C81 C11 C21 C31 -66.9(3) . .
N11 C21 C31 C41 14.2(4) . .
C11 C21 C31 C41 -169.3(3) . .
C13 N21 C41 C31 169.9(3) . .
Fe1 N21 C41 C31 -12.5(3) . .
C13 N21 C41 C51 -16.6(5) . .
Fe1 N21 C41 C51 161.1(2) . .
C21 C31 C41 N21 -14.2(4) . .
C21 C31 C41 C51 171.5(3) . .
N21 C41 C51 C91 17.0(4) . .
C31 C41 C51 C91 -168.9(3) . .
N21 C41 C51 C101 -102.0(3) . .
C31 C41 C51 C101 72.1(3) . .
N21 C41 C51 C111 140.7(3) . .
C31 C41 C51 C111 -45.2(3) . .
C21 N11 C12 C22 -109.6(4) . .
Fe1 N11 C12 C22 68.6(4) . .
C21 N11 C12 C62 79.0(4) . .
Fe1 N11 C12 C62 -102.8(4) . .
C62 C12 C22 C32 -3.9(6) . .
N11 C12 C22 C32 -175.1(3) . .
C62 C12 C22 C72 177.4(3) . .
N11 C12 C22 C72 6.2(5) . .
C12 C22 C32 C42 1.2(5) . .
C72 C22 C32 C42 180.0(3) . .
C22 C32 C42 C52 1.8(5) . .
C32 C42 C52 C62 -2.2(5) . .
C42 C52 C62 C12 -0.5(5) . .
C42 C52 C62 C102 -178.8(3) . .
C22 C12 C62 C52 3.6(6) . .
N11 C12 C62 C52 174.8(3) . .
C22 C12 C62 C102 -178.1(3) . .
N11 C12 C62 C102 -6.9(6) . .
C32 C22 C72 C92 -71.9(6) . .
C12 C22 C72 C92 106.8(6) . .
C32 C22 C72 C82 52.6(6) . .
C12 C22 C72 C82 -128.7(6) . .
C52 C62 C102 C112 -65.0(4) . .
C12 C62 C102 C112 116.8(4) . .
C52 C62 C102 C122 56.8(4) . .
C12 C62 C102 C122 -121.5(4) . .
C41 N21 C13 C23 97.5(5) . .
Fe1 N21 C13 C23 -80.1(4) . .
C41 N21 C13 C63 -87.8(4) . .
Fe1 N21 C13 C63 94.7(4) . .
C63 C13 C23 C33 6.4(6) . .
N21 C13 C23 C33 -179.0(3) . .
C63 C13 C23 C73 -174.8(4) . .
N21 C13 C23 C73 -0.2(6) . .
C13 C23 C33 C43 -2.2(5) . .
C73 C23 C33 C43 178.9(3) . .
C23 C33 C43 C53 -1.9(5) . .
C33 C43 C53 C63 1.7(5) . .
C43 C53 C63 C13 2.4(5) . .
C43 C53 C63 C103 -174.7(3) . .
C23 C13 C63 C53 -6.4(6) . .
N21 C13 C63 C53 178.7(3) . .
C23 C13 C63 C103 170.6(3) . .
N21 C13 C63 C103 -4.3(6) . .
C13 C23 C73 C93 -118.9(6) . .
C33 C23 C73 C93 59.9(6) . .
C13 C23 C73 C83 121.2(6) . .
C33 C23 C73 C83 -60.0(6) . .
C53 C63 C103 C123 -96.1(4) . .
C13 C63 C103 C123 86.9(4) . .
C53 C63 C103 C113 27.7(5) . .
C13 C63 C103 C113 -149.3(4) . .
