#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:06:00 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060919.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_7060919
loop_
_publ_author_name
'Kozáček, Pavel'
'Dostál, Libor'
'Hejda, Martin'
'Mikysek, Tomáš'
'R°užička, Aleš'
'Erben, Milan'
_publ_section_title
;
 Synthesis and properties of 1,2,3-diazapnictol-5-yl substituted
 ferrocenes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18171
_journal_page_last               18182
_journal_paper_doi               10.1039/D1NJ02666F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C12 H11 Fe N2 P'
_chemical_formula_weight         270.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   41.9024(10)
_cell_length_b                   10.1534(3)
_cell_length_c                   21.7438(5)
_cell_measurement_reflns_used    110656
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     8970.4(4)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94553
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         13816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0204P)²+17.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7977
_reflns_number_total             9768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02666f2.cif
_cod_data_source_block           me181210Fe1
_cod_depositor_comments
'Adding full bibliography for 7060916--7060926.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060919
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.894
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69223(2) 1.09542(3) 0.45264(2) 0.01781(7) Uani 1 1 d . . . . .
C1 C 0.66560(5) 1.0990(2) 0.52036(10) 0.0196(4) Uani 1 1 d . . . . .
N1' N 0.65770(4) 0.88559(19) 0.64589(8) 0.0246(4) Uani 1 1 d . . . . .
H1' H 0.644609 0.835632 0.661986 0.029 Uiso 1 1 calc R U . . .
P1 P 0.69758(2) 0.90381(7) 0.68275(3) 0.03014(14) Uani 1 1 d . . . . .
Fe2 Fe 0.68619(2) 0.42284(3) 0.76480(2) 0.02146(7) Uani 1 1 d . . . . .
C2 C 0.68004(5) 1.2251(2) 0.51508(11) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.695842 1.272840 0.549840 0.027 Uiso 1 1 calc R U . . .
N2' N 0.64643(4) 0.95036(18) 0.59064(8) 0.0217(4) Uani 1 1 d . . . . .
P2 P 0.68469(2) 0.66161(7) 0.53306(3) 0.03124(15) Uani 1 1 d . . . . .
Fe4 Fe 0.56955(2) 1.09935(3) 0.73662(2) 0.02075(7) Uani 1 1 d . . . . .
C4 C 0.64639(5) 1.1731(2) 0.41769(11) 0.0267(5) Uani 1 1 d . . . . .
H4 H 0.634447 1.178136 0.371923 0.032 Uiso 1 1 calc R U . . .
N4' N 0.64675(4) 0.5405(2) 0.59275(9) 0.0265(4) Uani 1 1 d . . . . .
P4 P 0.55137(2) 0.61424(6) 0.63212(3) 0.02564(13) Uani 1 1 d . . . . .
Fe3 Fe 0.55793(2) 0.39972(3) 0.42189(2) 0.01889(7) Uani 1 1 d . . . . .
C3 C 0.66807(5) 1.2703(2) 0.45191(11) 0.0275(5) Uani 1 1 d . . . . .
H3 H 0.673977 1.355446 0.434406 0.033 Uiso 1 1 calc R U . . .
N3' N 0.64788(5) 0.6246(2) 0.54532(9) 0.0303(5) Uani 1 1 d . . . . .
H3' H 0.629760 0.659007 0.521530 0.036 Uiso 1 1 calc R U . . .
P3 P 0.54375(2) 0.89778(6) 0.50608(3) 0.02639(13) Uani 1 1 d . . . . .
N6' N 0.58900(4) 0.75368(18) 0.47699(8) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.67134(5) 1.0189(2) 0.57794(10) 0.0189(4) Uani 1 1 d . . . . .
N5' N 0.58305(4) 0.85677(18) 0.51210(8) 0.0228(4) Uani 1 1 d . . . . .
H5' H 0.599259 0.900540 0.537142 0.027 Uiso 1 1 calc R U . . .
C5 C 0.64483(5) 1.0673(2) 0.45956(10) 0.0229(5) Uani 1 1 d . . . . .
H5 H 0.631630 0.984805 0.448431 0.027 Uiso 1 1 calc R U . . .
N8' N 0.60352(4) 0.74913(17) 0.68533(8) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.72729(5) 0.9504(2) 0.47484(11) 0.0238(5) Uani 1 1 d . . . . .
H8 H 0.730461 0.888176 0.511490 0.029 Uiso 1 1 calc R U . . .
N7' N 0.59159(4) 0.64804(19) 0.64560(9) 0.0224(4) Uani 1 1 d . . . . .
H7' H 0.6054(6) 0.609(2) 0.6310(11) 0.023(6) Uiso 1 1 d . . . . .
C7 C 0.70141(5) 1.0067(2) 0.62325(10) 0.0251(5) Uani 1 1 d . . . . .
H7 H 0.721200 1.050012 0.621015 0.030 Uiso 1 1 calc R U . . .
C9 C 0.74235(5) 1.0758(2) 0.47529(10) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.758049 1.117313 0.512331 0.028 Uiso 1 1 calc R U . . .
C10 C 0.73101(5) 1.1325(2) 0.41402(11) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.737450 1.220552 0.400309 0.031 Uiso 1 1 calc R U . . .
C11 C 0.70897(6) 1.0419(3) 0.37571(11) 0.0301(5) Uani 1 1 d . . . . .
H11 H 0.697135 1.054969 0.330281 0.036 Uiso 1 1 calc R U . . .
C12 C 0.70673(6) 0.9294(2) 0.41322(11) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.692879 0.849729 0.398910 0.034 Uiso 1 1 calc R U . . .
C101 C 0.68387(5) 0.4027(2) 0.66971(10) 0.0229(5) Uani 1 1 d . . . . .
C102 C 0.71559(6) 0.3646(2) 0.70737(10) 0.0258(5) Uani 1 1 d . . . . .
H102 H 0.737037 0.405856 0.705689 0.031 Uiso 1 1 calc R U . . .
C103 C 0.71152(7) 0.2604(2) 0.74806(12) 0.0362(6) Uani 1 1 d . . . . .
H103 H 0.729501 0.214775 0.779618 0.043 Uiso 1 1 calc R U . . .
C104 C 0.67765(7) 0.2323(2) 0.73617(13) 0.0418(7) Uani 1 1 d . . . . .
H104 H 0.667425 0.163303 0.758034 0.050 Uiso 1 1 calc R U . . .
C105 C 0.66042(6) 0.3190(2) 0.68814(11) 0.0330(6) Uani 1 1 d . . . . .
H105 H 0.636032 0.321543 0.670527 0.040 Uiso 1 1 calc R U . . .
C106 C 0.67764(5) 0.5032(2) 0.62015(10) 0.0198(4) Uani 1 1 d . . . . .
C107 C 0.70188(5) 0.5606(2) 0.59455(10) 0.0243(5) Uani 1 1 d . . . . .
H107 H 0.724835 0.545246 0.609519 0.029 Uiso 1 1 calc R U . . .
C201 C 0.55933(5) 0.5958(2) 0.40023(10) 0.0202(4) Uani 1 1 d . . . . .
C112 C 0.65339(6) 0.5281(3) 0.80089(11) 0.0337(6) Uani 1 1 d . . . . .
H112 H 0.628900 0.526885 0.784927 0.040 Uiso 1 1 calc R U . . .
C111 C 0.67239(7) 0.4438(3) 0.84792(11) 0.0369(6) Uani 1 1 d . . . . .
H111 H 0.663592 0.372470 0.870913 0.044 Uiso 1 1 calc R U . . .
C110 C 0.70595(6) 0.4773(3) 0.85623(11) 0.0342(6) Uani 1 1 d . . . . .
H110 H 0.725004 0.434160 0.886229 0.041 Uiso 1 1 calc R U . . .
C109 C 0.70782(6) 0.5826(2) 0.81467(11) 0.0310(5) Uani 1 1 d . . . . .
H109 H 0.728419 0.626949 0.810068 0.037 Uiso 1 1 calc R U . . .
C108 C 0.67532(6) 0.6144(2) 0.78073(11) 0.0300(5) Uani 1 1 d . . . . .
H108 H 0.669030 0.684603 0.747731 0.036 Uiso 1 1 calc R U . . .
C202 C 0.53011(5) 0.5354(2) 0.36274(10) 0.0250(5) Uani 1 1 d . . . . .
H202 H 0.506986 0.561153 0.362025 0.030 Uiso 1 1 calc R U . . .
C203 C 0.53969(6) 0.4325(2) 0.32702(10) 0.0305(5) Uani 1 1 d . . . . .
H203 H 0.524420 0.372827 0.296915 0.037 Uiso 1 1 calc R U . . .
C204 C 0.57446(6) 0.4270(2) 0.34178(11) 0.0308(5) Uani 1 1 d . . . . .
H204 H 0.587978 0.363269 0.323819 0.037 Uiso 1 1 calc R U . . .
C205 C 0.58682(5) 0.5268(2) 0.38707(10) 0.0251(5) Uani 1 1 d . . . . .
H205 H 0.610571 0.545779 0.406427 0.030 Uiso 1 1 calc R U . . .
C206 C 0.56007(5) 0.7066(2) 0.44373(9) 0.0180(4) Uani 1 1 d . . . . .
C207 C 0.53237(5) 0.7729(2) 0.45329(10) 0.0219(5) Uani 1 1 d . . . . .
H207 H 0.510259 0.751040 0.433031 0.026 Uiso 1 1 calc R U . . .
C208 C 0.58833(6) 0.2976(2) 0.49438(10) 0.0263(5) Uani 1 1 d . . . . .
H208 H 0.612940 0.298936 0.505246 0.032 Uiso 1 1 calc R U . . .
C209 C 0.56796(6) 0.3845(2) 0.51828(11) 0.0309(5) Uani 1 1 d . . . . .
H209 H 0.575658 0.457509 0.549192 0.037 Uiso 1 1 calc R U . . .
C210 C 0.53484(6) 0.3505(2) 0.49100(12) 0.0342(6) Uani 1 1 d . . . . .
H210 H 0.515001 0.394766 0.499353 0.041 Uiso 1 1 calc R U . . .
C211 C 0.53475(6) 0.2421(2) 0.45000(12) 0.0323(6) Uani 1 1 d . . . . .
H211 H 0.514789 0.196626 0.424083 0.039 Uiso 1 1 calc R U . . .
C212 C 0.56794(6) 0.2093(2) 0.45200(11) 0.0280(5) Uani 1 1 d . . . . .
H212 H 0.575517 0.136908 0.427761 0.034 Uiso 1 1 calc R U . . .
C301 C 0.58509(5) 0.9086(2) 0.75186(10) 0.0229(5) Uani 1 1 d . . . . .
C302 C 0.56499(6) 0.9449(2) 0.79349(10) 0.0280(5) Uani 1 1 d . . . . .
H302 H 0.543890 0.901593 0.795860 0.034 Uiso 1 1 calc R U . . .
C303 C 0.57995(7) 1.0535(2) 0.83063(10) 0.0347(6) Uani 1 1 d . . . . .
H303 H 0.571240 1.099895 0.863680 0.042 Uiso 1 1 calc R U . . .
C304 C 0.60915(6) 1.0852(3) 0.81247(12) 0.0392(6) Uani 1 1 d . . . . .
H304 H 0.624657 1.158182 0.830370 0.047 Uiso 1 1 calc R U . . .
C305 C 0.61256(6) 0.9963(2) 0.76383(12) 0.0321(6) Uani 1 1 d . . . . .
H305 H 0.630845 0.995889 0.741670 0.039 Uiso 1 1 calc R U . . .
C306 C 0.57866(5) 0.8005(2) 0.70598(9) 0.0186(4) Uani 1 1 d . . . . .
C307 C 0.54808(5) 0.7397(2) 0.68196(10) 0.0222(5) Uani 1 1 d . . . . .
H307 H 0.528183 0.765277 0.692183 0.027 Uiso 1 1 calc R U . . .
C308 C 0.54116(7) 1.1137(3) 0.64672(11) 0.0379(6) Uani 1 1 d . . . . .
H308 H 0.534336 1.038653 0.616568 0.045 Uiso 1 1 calc R U . . .
C309 C 0.52358(6) 1.1608(3) 0.69041(11) 0.0361(6) Uani 1 1 d . . . . .
H309 H 0.502268 1.125448 0.696382 0.043 Uiso 1 1 calc R U . . .
C310 C 0.54181(7) 1.2671(3) 0.72412(12) 0.0378(6) Uani 1 1 d . . . . .
H310 H 0.535697 1.319908 0.758357 0.045 Uiso 1 1 calc R U . . .
C311 C 0.57033(8) 1.2846(3) 0.70108(14) 0.0454(7) Uani 1 1 d . . . . .
H311 H 0.587886 1.351988 0.716246 0.054 Uiso 1 1 calc R U . . .
C312 C 0.56980(8) 1.1898(3) 0.65301(12) 0.0436(7) Uani 1 1 d . . . . .
H312 H 0.586823 1.178679 0.628212 0.052 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C11 40.77(9) . . ?
C10 Fe1 C3 106.25(9) . . ?
C11 Fe1 C3 119.65(10) . . ?
C10 Fe1 C4 123.16(9) . . ?
C11 Fe1 C4 106.17(9) . . ?
C3 Fe1 C4 40.73(9) . . ?
C10 Fe1 C2 120.57(9) . . ?
C11 Fe1 C2 155.30(10) . . ?
C3 Fe1 C2 40.62(9) . . ?
C4 Fe1 C2 68.49(9) . . ?
C10 Fe1 C9 40.76(9) . . ?
C11 Fe1 C9 68.47(9) . . ?
C3 Fe1 C9 124.35(9) . . ?
C4 Fe1 C9 160.60(9) . . ?
C2 Fe1 C9 108.14(9) . . ?
C10 Fe1 C5 160.23(9) . . ?
C11 Fe1 C5 123.86(9) . . ?
C3 Fe1 C5 68.54(9) . . ?
C4 Fe1 C5 40.62(9) . . ?
C2 Fe1 C5 68.70(9) . . ?
C9 Fe1 C5 157.72(9) . . ?
C10 Fe1 C12 68.41(9) . . ?
C11 Fe1 C12 40.64(10) . . ?
C3 Fe1 C12 155.38(9) . . ?
C4 Fe1 C12 120.65(9) . . ?
C2 Fe1 C12 162.85(9) . . ?
C9 Fe1 C12 68.21(9) . . ?
C5 Fe1 C12 107.93(9) . . ?
C10 Fe1 C8 68.45(9) . . ?
C11 Fe1 C8 68.39(9) . . ?
C3 Fe1 C8 161.92(9) . . ?
C4 Fe1 C8 156.65(9) . . ?
C2 Fe1 C8 125.93(9) . . ?
C9 Fe1 C8 40.54(9) . . ?
C5 Fe1 C8 122.26(9) . . ?
C12 Fe1 C8 40.53(9) . . ?
C10 Fe1 C1 156.88(9) . . ?
C11 Fe1 C1 161.60(10) . . ?
C3 Fe1 C1 68.58(9) . . ?
C4 Fe1 C1 68.50(9) . . ?
C2 Fe1 C1 40.92(8) . . ?
C9 Fe1 C1 122.33(8) . . ?
C5 Fe1 C1 40.82(8) . . ?
C12 Fe1 C1 125.67(9) . . ?
C8 Fe1 C1 109.11(9) . . ?
C5 C1 C2 107.52(19) . . ?
C5 C1 C6 126.95(19) . . ?
C2 C1 C6 125.53(19) . . ?
C5 C1 Fe1 69.39(11) . . ?
C2 C1 Fe1 69.17(12) . . ?
C6 C1 Fe1 126.81(15) . . ?
N2' N1' P1 117.55(14) . . ?
N2' N1' H1' 121.2 . . ?
P1 N1' H1' 121.2 . . ?
N1' P1 C7 88.43(10) . . ?
C110 Fe2 C109 40.66(10) . . ?
C110 Fe2 C104 123.77(11) . . ?
C109 Fe2 C104 160.26(11) . . ?
C110 Fe2 C111 40.66(10) . . ?
C109 Fe2 C111 68.33(10) . . ?
C104 Fe2 C111 107.65(11) . . ?
C110 Fe2 C103 106.77(10) . . ?
C109 Fe2 C103 123.73(11) . . ?
C104 Fe2 C103 40.40(11) . . ?
C111 Fe2 C103 120.97(10) . . ?
C110 Fe2 C112 68.52(10) . . ?
C109 Fe2 C112 68.43(10) . . ?
C104 Fe2 C112 122.00(11) . . ?
C111 Fe2 C112 40.70(10) . . ?
C103 Fe2 C112 156.78(11) . . ?
C110 Fe2 C105 160.91(11) . . ?
C109 Fe2 C105 157.34(10) . . ?
C104 Fe2 C105 40.74(11) . . ?
C111 Fe2 C105 124.69(10) . . ?
C103 Fe2 C105 68.40(11) . . ?
C112 Fe2 C105 108.20(10) . . ?
C110 Fe2 C102 120.88(10) . . ?
C109 Fe2 C102 107.41(10) . . ?
C104 Fe2 C102 68.02(10) . . ?
C111 Fe2 C102 156.27(10) . . ?
C103 Fe2 C102 40.56(9) . . ?
C112 Fe2 C102 161.50(10) . . ?
C105 Fe2 C102 68.27(9) . . ?
C110 Fe2 C108 68.32(10) . . ?
C109 Fe2 C108 40.65(9) . . ?
C104 Fe2 C108 157.62(11) . . ?
C111 Fe2 C108 68.15(10) . . ?
C103 Fe2 C108 160.90(11) . . ?
C112 Fe2 C108 40.47(10) . . ?
C105 Fe2 C108 122.23(10) . . ?
C102 Fe2 C108 124.79(10) . . ?
C110 Fe2 C101 156.56(10) . . ?
C109 Fe2 C101 121.33(10) . . ?
C104 Fe2 C101 68.69(10) . . ?
C111 Fe2 C101 161.41(10) . . ?
C103 Fe2 C101 68.86(9) . . ?
C112 Fe2 C101 124.57(9) . . ?
C105 Fe2 C101 40.79(9) . . ?
C102 Fe2 C101 40.92(8) . . ?
C108 Fe2 C101 107.88(9) . . ?
C3 C2 C1 108.07(19) . . ?
C3 C2 Fe1 69.61(13) . . ?
C1 C2 Fe1 69.91(12) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C6 N2' N1' 108.43(17) . . ?
N3' P2 C107 88.22(10) . . ?
C308 Fe4 C302 121.37(11) . . ?
C308 Fe4 C311 68.18(12) . . ?
C302 Fe4 C311 162.74(11) . . ?
C308 Fe4 C303 156.07(12) . . ?
C302 Fe4 C303 40.78(10) . . ?
C311 Fe4 C303 124.93(11) . . ?
C308 Fe4 C312 40.42(11) . . ?
C302 Fe4 C312 155.59(11) . . ?
C311 Fe4 C312 40.69(11) . . ?
C303 Fe4 C312 162.01(12) . . ?
C308 Fe4 C304 162.47(12) . . ?
C302 Fe4 C304 68.44(11) . . ?
C311 Fe4 C304 106.67(12) . . ?
C303 Fe4 C304 40.52(11) . . ?
C312 Fe4 C304 124.92(12) . . ?
C308 Fe4 C309 40.84(10) . . ?
C302 Fe4 C309 108.52(11) . . ?
C311 Fe4 C309 68.37(12) . . ?
C303 Fe4 C309 120.59(11) . . ?
C312 Fe4 C309 68.48(11) . . ?
C304 Fe4 C309 154.65(10) . . ?
C308 Fe4 C305 125.69(10) . . ?
C302 Fe4 C305 68.67(10) . . ?
C311 Fe4 C305 119.22(12) . . ?
C303 Fe4 C305 68.59(11) . . ?
C312 Fe4 C305 107.00(11) . . ?
C304 Fe4 C305 40.83(10) . . ?
C309 Fe4 C305 163.59(10) . . ?
C308 Fe4 C310 68.39(10) . . ?
C302 Fe4 C310 126.08(10) . . ?
C311 Fe4 C310 40.60(11) . . ?
C303 Fe4 C310 107.43(10) . . ?
C312 Fe4 C310 68.44(11) . . ?
C304 Fe4 C310 119.39(10) . . ?
C309 Fe4 C310 40.66(10) . . ?
C305 Fe4 C310 154.01(11) . . ?
C308 Fe4 C301 108.20(10) . . ?
C302 Fe4 C301 40.97(9) . . ?
C311 Fe4 C301 154.45(11) . . ?
C303 Fe4 C301 68.85(9) . . ?
C312 Fe4 C301 120.01(10) . . ?
C304 Fe4 C301 68.76(9) . . ?
C309 Fe4 C301 126.50(10) . . ?
C305 Fe4 C301 40.89(9) . . ?
C310 Fe4 C301 163.76(11) . . ?
C5 C4 C3 108.25(19) . . ?
C5 C4 Fe1 69.87(12) . . ?
C3 C4 Fe1 69.57(12) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C106 N4' N3' 107.96(18) . . ?
N7' P4 C307 88.27(10) . . ?
C205 Fe3 C210 149.47(10) . . ?
C205 Fe3 C209 115.97(10) . . ?
C210 Fe3 C209 40.51(10) . . ?
C205 Fe3 C211 167.68(10) . . ?
C210 Fe3 C211 40.61(10) . . ?
C209 Fe3 C211 68.07(10) . . ?
C205 Fe3 C203 68.39(9) . . ?
C210 Fe3 C203 131.00(10) . . ?
C209 Fe3 C203 168.88(10) . . ?
C211 Fe3 C203 109.98(10) . . ?
C205 Fe3 C202 68.82(9) . . ?
C210 Fe3 C202 109.18(9) . . ?
C209 Fe3 C202 129.79(10) . . ?
C211 Fe3 C202 118.48(9) . . ?
C203 Fe3 C202 40.57(9) . . ?
C205 Fe3 C204 40.71(9) . . ?
C210 Fe3 C204 169.11(10) . . ?
C209 Fe3 C204 149.08(10) . . ?
C211 Fe3 C204 130.26(10) . . ?
C203 Fe3 C204 40.47(10) . . ?
C202 Fe3 C204 68.44(10) . . ?
C205 Fe3 C208 106.98(9) . . ?
C210 Fe3 C208 68.09(9) . . ?
C209 Fe3 C208 40.38(9) . . ?
C211 Fe3 C208 67.98(9) . . ?
C203 Fe3 C208 150.13(10) . . ?
C202 Fe3 C208 167.55(9) . . ?
C204 Fe3 C208 116.58(10) . . ?
C205 Fe3 C201 41.13(9) . . ?
C210 Fe3 C201 116.92(9) . . ?
C209 Fe3 C201 107.42(9) . . ?
C211 Fe3 C201 150.74(9) . . ?
C203 Fe3 C201 68.59(9) . . ?
C202 Fe3 C201 40.95(8) . . ?
C204 Fe3 C201 68.79(9) . . ?
C208 Fe3 C201 128.36(9) . . ?
C205 Fe3 C212 128.44(9) . . ?
C210 Fe3 C212 68.32(10) . . ?
C209 Fe3 C212 68.03(10) . . ?
C211 Fe3 C212 40.61(9) . . ?
C203 Fe3 C212 118.18(10) . . ?
C202 Fe3 C212 151.25(9) . . ?
C204 Fe3 C212 108.31(10) . . ?
C208 Fe3 C212 40.34(9) . . ?
C201 Fe3 C212 166.79(9) . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Fe1 69.77(12) . . ?
C4 C3 Fe1 69.70(13) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
N4' N3' P2 118.08(14) . . ?
N4' N3' H3' 121.0 . . ?
P2 N3' H3' 121.0 . . ?
N5' P3 C207 88.59(10) . . ?
C206 N6' N5' 108.27(17) . . ?
N2' C6 C7 114.92(19) . . ?
N2' C6 C1 119.50(18) . . ?
C7 C6 C1 125.57(19) . . ?
N6' N5' P3 117.49(14) . . ?
N6' N5' H5' 121.3 . . ?
P3 N5' H5' 121.3 . . ?
C4 C5 C1 107.98(19) . . ?
C4 C5 Fe1 69.50(12) . . ?
C1 C5 Fe1 69.79(11) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C306 N8' N7' 108.23(17) . . ?
C9 C8 C12 107.9(2) . . ?
C9 C8 Fe1 69.49(12) . . ?
C12 C8 Fe1 69.61(13) . . ?
C9 C8 H8 126.1 . . ?
C12 C8 H8 126.1 . . ?
Fe1 C8 H8 126.1 . . ?
N8' N7' P4 117.73(14) . . ?
N8' N7' H7' 115.0(16) . . ?
P4 N7' H7' 127.2(16) . . ?
C6 C7 P1 110.65(16) . . ?
C6 C7 H7 124.7 . . ?
P1 C7 H7 124.7 . . ?
C8 C9 C10 108.08(19) . . ?
C8 C9 Fe1 69.97(12) . . ?
C10 C9 Fe1 69.32(12) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C11 C10 C9 107.9(2) . . ?
C11 C10 Fe1 69.66(13) . . ?
C9 C10 Fe1 69.93(12) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C12 C11 C10 108.0(2) . . ?
C12 C11 Fe1 70.05(13) . . ?
C10 C11 Fe1 69.57(12) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
Fe1 C11 H11 126.0 . . ?
C11 C12 C8 108.1(2) . . ?
C11 C12 Fe1 69.31(13) . . ?
C8 C12 Fe1 69.86(13) . . ?
C11 C12 H12 125.9 . . ?
C8 C12 H12 125.9 . . ?
Fe1 C12 H12 125.9 . . ?
C105 C101 C102 106.5(2) . . ?
C105 C101 C106 127.7(2) . . ?
C102 C101 C106 125.7(2) . . ?
C105 C101 Fe2 69.13(13) . . ?
C102 C101 Fe2 69.10(12) . . ?
C106 C101 Fe2 128.94(15) . . ?
C103 C102 C101 108.8(2) . . ?
C103 C102 Fe2 69.63(13) . . ?
C101 C102 Fe2 69.98(12) . . ?
C103 C102 H102 125.6 . . ?
C101 C102 H102 125.6 . . ?
Fe2 C102 H102 125.6 . . ?
C104 C103 C102 107.8(2) . . ?
C104 C103 Fe2 69.60(14) . . ?
C102 C103 Fe2 69.81(13) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
Fe2 C103 H103 126.1 . . ?
C103 C104 C105 108.5(2) . . ?
C103 C104 Fe2 70.00(14) . . ?
C105 C104 Fe2 69.89(14) . . ?
C103 C104 H104 125.7 . . ?
C105 C104 H104 125.7 . . ?
Fe2 C104 H104 125.7 . . ?
C104 C105 C101 108.3(2) . . ?
C104 C105 Fe2 69.37(14) . . ?
C101 C105 Fe2 70.08(12) . . ?
C104 C105 H105 125.9 . . ?
C101 C105 H105 125.9 . . ?
Fe2 C105 H105 125.9 . . ?
N4' C106 C107 114.9(2) . . ?
N4' C106 C101 120.3(2) . . ?
C107 C106 C101 124.66(19) . . ?
C106 C107 P2 110.82(16) . . ?
C106 C107 H107 124.6 . . ?
P2 C107 H107 124.6 . . ?
C202 C201 C205 107.05(19) . . ?
C202 C201 C206 125.2(2) . . ?
C205 C201 C206 127.74(19) . . ?
C202 C201 Fe3 69.30(12) . . ?
C205 C201 Fe3 68.95(12) . . ?
C206 C201 Fe3 126.49(14) . . ?
C108 C112 C111 107.7(2) . . ?
C108 C112 Fe2 69.89(13) . . ?
C111 C112 Fe2 69.49(13) . . ?
C108 C112 H112 126.1 . . ?
C111 C112 H112 126.1 . . ?
Fe2 C112 H112 126.1 . . ?
C110 C111 C112 108.2(2) . . ?
C110 C111 Fe2 69.50(14) . . ?
C112 C111 Fe2 69.81(13) . . ?
C110 C111 H111 125.9 . . ?
C112 C111 H111 125.9 . . ?
Fe2 C111 H111 125.9 . . ?
C111 C110 C109 108.0(2) . . ?
C111 C110 Fe2 69.84(14) . . ?
C109 C110 Fe2 69.76(13) . . ?
C111 C110 H110 126.0 . . ?
C109 C110 H110 126.0 . . ?
Fe2 C110 H110 126.0 . . ?
C110 C109 C108 108.0(2) . . ?
C110 C109 Fe2 69.58(14) . . ?
C108 C109 Fe2 70.03(13) . . ?
C110 C109 H109 126.0 . . ?
C108 C109 H109 126.0 . . ?
Fe2 C109 H109 126.0 . . ?
C112 C108 C109 108.2(2) . . ?
C112 C108 Fe2 69.64(14) . . ?
C109 C108 Fe2 69.32(13) . . ?
C112 C108 H108 125.9 . . ?
C109 C108 H108 125.9 . . ?
Fe2 C108 H108 125.9 . . ?
C203 C202 C201 108.1(2) . . ?
C203 C202 Fe3 69.71(13) . . ?
C201 C202 Fe3 69.75(12) . . ?
C203 C202 H202 126.0 . . ?
C201 C202 H202 126.0 . . ?
Fe3 C202 H202 126.0 . . ?
C204 C203 C202 108.6(2) . . ?
C204 C203 Fe3 69.77(13) . . ?
C202 C203 Fe3 69.71(12) . . ?
C204 C203 H203 125.7 . . ?
C202 C203 H203 125.7 . . ?
Fe3 C203 H203 125.7 . . ?
C203 C204 C205 108.1(2) . . ?
C203 C204 Fe3 69.76(13) . . ?
C205 C204 Fe3 69.37(12) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Fe3 C204 H204 126.0 . . ?
C204 C205 C201 108.2(2) . . ?
C204 C205 Fe3 69.92(13) . . ?
C201 C205 Fe3 69.92(12) . . ?
C204 C205 H205 125.9 . . ?
C201 C205 H205 125.9 . . ?
Fe3 C205 H205 125.9 . . ?
N6' C206 C207 114.97(19) . . ?
N6' C206 C201 119.76(18) . . ?
C207 C206 C201 125.25(18) . . ?
C206 C207 P3 110.67(15) . . ?
C206 C207 H207 124.7 . . ?
P3 C207 H207 124.7 . . ?
C209 C208 C212 108.2(2) . . ?
C209 C208 Fe3 69.46(13) . . ?
C212 C208 Fe3 69.92(13) . . ?
C209 C208 H208 125.9 . . ?
C212 C208 H208 125.9 . . ?
Fe3 C208 H208 125.9 . . ?
C210 C209 C208 108.3(2) . . ?
C210 C209 Fe3 69.67(13) . . ?
C208 C209 Fe3 70.16(13) . . ?
C210 C209 H209 125.9 . . ?
C208 C209 H209 125.9 . . ?
Fe3 C209 H209 125.9 . . ?
C209 C210 C211 107.8(2) . . ?
C209 C210 Fe3 69.82(13) . . ?
C211 C210 Fe3 69.82(13) . . ?
C209 C210 H210 126.1 . . ?
C211 C210 H210 126.1 . . ?
Fe3 C210 H210 126.1 . . ?
C210 C211 C212 108.1(2) . . ?
C210 C211 Fe3 69.57(13) . . ?
C212 C211 Fe3 70.08(13) . . ?
C210 C211 H211 125.9 . . ?
C212 C211 H211 125.9 . . ?
Fe3 C211 H211 125.9 . . ?
C208 C212 C211 107.6(2) . . ?
C208 C212 Fe3 69.74(13) . . ?
C211 C212 Fe3 69.31(13) . . ?
C208 C212 H212 126.2 . . ?
C211 C212 H212 126.2 . . ?
Fe3 C212 H212 126.2 . . ?
C305 C301 C302 107.3(2) . . ?
C305 C301 C306 126.7(2) . . ?
C302 C301 C306 125.9(2) . . ?
C305 C301 Fe4 69.49(13) . . ?
C302 C301 Fe4 69.16(12) . . ?
C306 C301 Fe4 127.01(14) . . ?
C303 C302 C301 108.3(2) . . ?
C303 C302 Fe4 69.69(13) . . ?
C301 C302 Fe4 69.87(13) . . ?
C303 C302 H302 125.8 . . ?
C301 C302 H302 125.8 . . ?
Fe4 C302 H302 125.8 . . ?
C304 C303 C302 108.1(2) . . ?
C304 C303 Fe4 69.81(14) . . ?
C302 C303 Fe4 69.52(12) . . ?
C304 C303 H303 126.0 . . ?
C302 C303 H303 126.0 . . ?
Fe4 C303 H303 126.0 . . ?
C303 C304 C305 108.3(2) . . ?
C303 C304 Fe4 69.67(13) . . ?
C305 C304 Fe4 69.73(13) . . ?
C303 C304 H304 125.8 . . ?
C305 C304 H304 125.8 . . ?
Fe4 C304 H304 125.8 . . ?
C304 C305 C301 107.9(2) . . ?
C304 C305 Fe4 69.44(13) . . ?
C301 C305 Fe4 69.62(12) . . ?
C304 C305 H305 126.0 . . ?
C301 C305 H305 126.0 . . ?
Fe4 C305 H305 126.0 . . ?
N8' C306 C307 114.79(19) . . ?
N8' C306 C301 119.50(19) . . ?
C307 C306 C301 125.67(19) . . ?
C306 C307 P4 110.98(16) . . ?
C306 C307 H307 124.5 . . ?
P4 C307 H307 124.5 . . ?
C312 C308 C309 108.6(2) . . ?
C312 C308 Fe4 70.15(15) . . ?
C309 C308 Fe4 69.98(13) . . ?
C312 C308 H308 125.7 . . ?
C309 C308 H308 125.7 . . ?
Fe4 C308 H308 125.7 . . ?
C310 C309 C308 107.5(2) . . ?
C310 C309 Fe4 69.75(13) . . ?
C308 C309 Fe4 69.18(14) . . ?
C310 C309 H309 126.3 . . ?
C308 C309 H309 126.3 . . ?
Fe4 C309 H309 126.3 . . ?
C311 C310 C309 107.9(2) . . ?
C311 C310 Fe4 69.47(14) . . ?
C309 C310 Fe4 69.59(14) . . ?
C311 C310 H310 126.1 . . ?
C309 C310 H310 126.1 . . ?
Fe4 C310 H310 126.1 . . ?
C310 C311 C312 108.3(3) . . ?
C310 C311 Fe4 69.93(15) . . ?
C312 C311 Fe4 69.75(15) . . ?
C310 C311 H311 125.8 . . ?
C312 C311 H311 125.8 . . ?
Fe4 C311 H311 125.8 . . ?
C308 C312 C311 107.7(2) . . ?
C308 C312 Fe4 69.43(14) . . ?
C311 C312 Fe4 69.56(15) . . ?
C308 C312 H312 126.1 . . ?
C311 C312 H312 126.1 . . ?
Fe4 C312 H312 126.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.038(2) . ?
Fe1 C11 2.039(2) . ?
Fe1 C3 2.042(2) . ?
Fe1 C4 2.044(2) . ?
Fe1 C2 2.044(2) . ?
Fe1 C9 2.046(2) . ?
Fe1 C5 2.048(2) . ?
Fe1 C12 2.049(2) . ?
Fe1 C8 2.053(2) . ?
Fe1 C1 2.054(2) . ?
C1 C5 1.431(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.463(3) . ?
N1' N2' 1.350(2) . ?
N1' P1 1.6776(18) . ?
N1' H1' 0.8800 . ?
P1 C7 1.701(2) . ?
Fe2 C110 2.034(2) . ?
Fe2 C109 2.037(2) . ?
Fe2 C104 2.037(2) . ?
Fe2 C111 2.039(2) . ?
Fe2 C103 2.042(2) . ?
Fe2 C112 2.043(2) . ?
Fe2 C105 2.044(2) . ?
Fe2 C102 2.044(2) . ?
Fe2 C108 2.046(2) . ?
Fe2 C101 2.056(2) . ?
C2 C3 1.418(3) . ?
C2 H2 1.0000 . ?
N2' C6 1.338(3) . ?
P2 N3' 1.671(2) . ?
P2 C107 1.699(2) . ?
Fe4 C308 2.030(2) . ?
Fe4 C302 2.035(2) . ?
Fe4 C311 2.037(3) . ?
Fe4 C303 2.037(2) . ?
Fe4 C312 2.039(2) . ?
Fe4 C304 2.039(2) . ?
Fe4 C309 2.041(2) . ?
Fe4 C305 2.043(2) . ?
Fe4 C310 2.043(2) . ?
Fe4 C301 2.044(2) . ?
C4 C5 1.420(3) . ?
C4 C3 1.422(3) . ?
C4 H4 1.0000 . ?
N4' C106 1.340(3) . ?
N4' N3' 1.349(3) . ?
P4 N7' 1.6741(19) . ?
P4 C307 1.700(2) . ?
Fe3 C205 2.037(2) . ?
Fe3 C210 2.038(2) . ?
Fe3 C209 2.040(2) . ?
Fe3 C211 2.042(2) . ?
Fe3 C203 2.044(2) . ?
Fe3 C202 2.044(2) . ?
Fe3 C204 2.044(2) . ?
Fe3 C208 2.049(2) . ?
Fe3 C201 2.050(2) . ?
Fe3 C212 2.052(2) . ?
C3 H3 1.0000 . ?
N3' H3' 0.8800 . ?
P3 N5' 1.6724(18) . ?
P3 C207 1.698(2) . ?
N6' C206 1.339(3) . ?
N6' N5' 1.354(2) . ?
C6 C7 1.403(3) . ?
N5' H5' 0.8800 . ?
C5 H5 1.0000 . ?
N8' C306 1.337(3) . ?
N8' N7' 1.356(2) . ?
C8 C9 1.420(3) . ?
C8 C12 1.421(3) . ?
C8 H8 1.0000 . ?
N7' H7' 0.82(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.420(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.420(3) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C101 C105 1.429(3) . ?
C101 C102 1.434(3) . ?
C101 C106 1.460(3) . ?
C102 C103 1.416(3) . ?
C102 H102 1.0000 . ?
C103 C104 1.408(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.421(4) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C106 C107 1.399(3) . ?
C107 H107 0.9500 . ?
C201 C202 1.432(3) . ?
C201 C205 1.436(3) . ?
C201 C206 1.465(3) . ?
C112 C108 1.414(4) . ?
C112 C111 1.420(4) . ?
C112 H112 1.0000 . ?
C111 C110 1.415(4) . ?
C111 H111 1.0000 . ?
C110 C109 1.414(3) . ?
C110 H110 1.0000 . ?
C109 C108 1.418(3) . ?
C109 H109 1.0000 . ?
C108 H108 1.0000 . ?
C202 C203 1.418(3) . ?
C202 H202 1.0000 . ?
C203 C204 1.414(3) . ?
C203 H203 1.0000 . ?
C204 C205 1.420(3) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C206 C207 1.400(3) . ?
C207 H207 0.9500 . ?
C208 C209 1.412(3) . ?
C208 C212 1.414(3) . ?
C208 H208 1.0000 . ?
C209 C210 1.412(3) . ?
C209 H209 1.0000 . ?
C210 C211 1.416(4) . ?
C210 H210 1.0000 . ?
C211 C212 1.421(3) . ?
C211 H211 1.0000 . ?
C212 H212 1.0000 . ?
C301 C305 1.427(3) . ?
C301 C302 1.427(3) . ?
C301 C306 1.464(3) . ?
C302 C303 1.419(3) . ?
C302 H302 1.0000 . ?
C303 C304 1.411(4) . ?
C303 H303 1.0000 . ?
C304 C305 1.424(3) . ?
C304 H304 1.0000 . ?
C305 H305 1.0000 . ?
C306 C307 1.403(3) . ?
C307 H307 0.9500 . ?
C308 C312 1.406(4) . ?
C308 C309 1.420(3) . ?
C308 H308 1.0000 . ?
C309 C310 1.419(4) . ?
C309 H309 1.0000 . ?
C310 C311 1.415(4) . ?
C310 H310 1.0000 . ?
C311 C312 1.417(4) . ?
C311 H311 1.0000 . ?
C312 H312 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1' H1' N8' 0.88 2.10 2.960(3) 164.5 . yes
N3' H3' N6' 0.88 1.99 2.867(3) 172.4 . yes
N5' H5' N2' 0.88 2.10 2.942(2) 161.1 . yes
N7' H7' N4' 0.82(2) 2.21(2) 3.026(3) 170(2) . yes
