#------------------------------------------------------------------------------
#$Date: 2019-05-08 01:30:27 +0300 (Wed, 08 May 2019) $
#$Revision: 214979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550973.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_1550973
loop_
_publ_author_name
'Kiernicki, John J.'
'Shanahan, James P.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Tuning ligand field strength with pendent Lewis acids: access to high
 spin iron hydrides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00561G
_journal_year                    2019
_chemical_formula_moiety         'C41 H65 B2 Fe N5 O2, C5 H12'
_chemical_formula_sum            'C46 H77 B2 Fe N5 O2'
_chemical_formula_weight         809.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-10 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.835(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8891(4)
_cell_length_b                   17.2913(6)
_cell_length_c                   19.1228(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.7659
_cell_measurement_theta_min      5.4079
_cell_volume                     4576.2(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32363
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.350
_diffrn_reflns_theta_min         5.619
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         9656
_refine_ls_number_restraints     929
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0484
_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)+(0.0743P)²+0.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7951
_reflns_number_total             9656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00561g2.cif
_cod_data_source_block           JK238_0m_fullDisorder
_cod_database_code               1550973
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.634
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.20536(2) 0.63809(2) 0.40660(2) 0.02580(10) Uani 1 1 d D . . . .
O1 O 0.31819(9) 0.69939(8) 0.44503(7) 0.0315(3) Uani 1 1 d D . . . .
H1O H 0.3281(17) 0.6939(14) 0.4887(2) 0.047 Uiso 0.9492(12) 1 d D U P A 1
H1OB H 0.3666(15) 0.686(4) 0.424(3) 0.047 Uiso 0.0508(12) 1 d D U P A 2
O2 O 0.07813(9) 0.67743(8) 0.36484(7) 0.0295(3) Uani 1 1 d D . . . .
H2O H 0.0722(16) 0.6726(15) 0.32098(17) 0.044 Uiso 0.9492(12) 1 d D U P A 1
H2OB H 0.0349(12) 0.653(3) 0.384(3) 0.044 Uiso 0.0508(12) 1 d D U P A 2
N1 N 0.22653(10) 0.51701(9) 0.41332(8) 0.0255(3) Uani 1 1 d . . . . .
N2 N 0.25512(10) 0.60191(9) 0.30192(8) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.27432(11) 0.63132(8) 0.23909(8) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.17243(11) 0.60510(9) 0.51760(8) 0.0282(3) Uani 1 1 d . . . . .
N5 N 0.13173(11) 0.63420(9) 0.57394(8) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.26534(12) 0.47947(10) 0.36119(10) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.29537(12) 0.40275(11) 0.36832(11) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.324184 0.377124 0.331397 0.035 Uiso 1 1 calc R U . . .
C3 C 0.28212(14) 0.36470(11) 0.43075(11) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.302469 0.312541 0.437174 0.039 Uiso 1 1 calc R U . . .
C4 C 0.23910(14) 0.40304(11) 0.48367(11) 0.0322(4) Uani 1 1 d . . . . .
H4 H 0.227572 0.377111 0.525966 0.039 Uiso 1 1 calc R U . . .
C5 C 0.21329(12) 0.47976(11) 0.47370(10) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.27458(12) 0.52607(10) 0.29829(10) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.30384(12) 0.50705(10) 0.23264(10) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.320569 0.457156 0.216760 0.033 Uiso 1 1 calc R U . . .
C8 C 0.30363(11) 0.57529(10) 0.19528(10) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.33066(13) 0.58830(11) 0.12110(10) 0.0283(4) Uani 1 1 d . . . . .
C10 C 0.42805(17) 0.63065(15) 0.12209(14) 0.0489(6) Uani 1 1 d . . . . .
H10A H 0.444761 0.638613 0.073838 0.073 Uiso 1 1 calc R U . . .
H10B H 0.478311 0.599499 0.147746 0.073 Uiso 1 1 calc R U . . .
H10C H 0.423184 0.680849 0.145326 0.073 Uiso 1 1 calc R U . . .
C11 C 0.25228(19) 0.63196(15) 0.07653(13) 0.0479(6) Uani 1 1 d . . . . .
H11A H 0.269042 0.633964 0.027801 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11B H 0.247108 0.684690 0.094632 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11C H 0.190308 0.605294 0.078520 0.072 Uiso 0.9492(12) 1 calc R U P . .
H11D H 0.201930 0.648668 0.106168 0.072 Uiso 0.0508(12) 1 calc R U P . .
H11E H 0.223864 0.597942 0.039336 0.072 Uiso 0.0508(12) 1 calc R U P . .
H11F H 0.280664 0.677338 0.055449 0.072 Uiso 0.0508(12) 1 calc R U P . .
C12 C 0.34221(17) 0.50935(12) 0.08627(12) 0.0411(5) Uani 1 1 d . . . . .
H12A H 0.281149 0.480826 0.085412 0.062 Uiso 1 1 calc R U . . .
H12B H 0.393173 0.479915 0.113000 0.062 Uiso 1 1 calc R U . . .
H12C H 0.359685 0.516854 0.038146 0.062 Uiso 1 1 calc R U . . .
C13 C 0.17251(13) 0.52815(10) 0.52649(10) 0.0274(4) Uani 1 1 d . . . . .
C14 C 0.13119(14) 0.50833(11) 0.58813(11) 0.0328(4) Uani 1 1 d . . . . .
H14 H 0.122751 0.457793 0.606110 0.039 Uiso 1 1 calc R U . . .
C15 C 0.10519(12) 0.57723(11) 0.61749(10) 0.0281(4) Uani 1 1 d . . . . .
C16 C 0.05689(14) 0.58959(12) 0.68508(10) 0.0317(4) Uani 1 1 d . . . . .
C17 C 0.12004(16) 0.63881(15) 0.73684(12) 0.0455(6) Uani 1 1 d . . . . .
H17A H 0.185053 0.616482 0.743128 0.068 Uiso 1 1 calc R U . . .
H17B H 0.091784 0.639985 0.782090 0.068 Uiso 1 1 calc R U . . .
H17C H 0.123869 0.691565 0.718563 0.068 Uiso 1 1 calc R U . . .
C18 C -0.04346(14) 0.62505(14) 0.66965(13) 0.0409(5) Uani 1 1 d . . . . .
H18A H -0.037150 0.677685 0.651582 0.061 Uiso 1 1 calc R U . . .
H18B H -0.076552 0.626670 0.712908 0.061 Uiso 1 1 calc R U . . .
H18C H -0.081029 0.593537 0.634560 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0426(2) 0.50963(15) 0.71785(14) 0.0562(7) Uani 1 1 d . . . . .
H19A H -0.000030 0.478299 0.685688 0.084 Uiso 1 1 calc R U . . .
H19B H 0.013334 0.515815 0.762396 0.084 Uiso 1 1 calc R U . . .
H19C H 0.105282 0.483815 0.726335 0.084 Uiso 1 1 calc R U . . .
C20 C 0.26656(14) 0.71554(10) 0.22842(10) 0.0305(4) Uani 0.9492(12) 1 d D U P A
1
H20A H 0.199768 0.728293 0.209825 0.037 Uiso 0.9492(12) 1 calc R U P A 1
H20B H 0.310524 0.731315 0.192846 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C21 C 0.29132(13) 0.76130(11) 0.29515(10) 0.0270(4) Uani 0.9492(12) 1 d D U P A
1
H21A H 0.240194 0.752191 0.327280 0.032 Uiso 0.9492(12) 1 calc R U P A 1
H21B H 0.290203 0.817020 0.283202 0.032 Uiso 0.9492(12) 1 calc R U P A 1
C22 C 0.38966(13) 0.74242(11) 0.33459(11) 0.0284(4) Uani 0.9492(12) 1 d D U P A
1
H22A H 0.440637 0.773019 0.314176 0.034 Uiso 0.9492(12) 1 calc R U P A 1
H22B H 0.404342 0.686975 0.328154 0.034 Uiso 0.9492(12) 1 calc R U P A 1
B1 B 0.39146(15) 0.76108(13) 0.41784(12) 0.0280(4) Uani 0.9492(12) 1 d D U P A
1
C23 C 0.49526(14) 0.75058(13) 0.46308(12) 0.0324(5) Uani 0.9492(12) 1 d D U P A
1
H23 H 0.518806 0.696813 0.455522 0.039 Uiso 0.9492(12) 1 calc R U P A 1
C24 C 0.48448(16) 0.76118(15) 0.54168(12) 0.0373(5) Uani 0.9492(12) 1 d D U P A
1
H24A H 0.549360 0.757526 0.567200 0.045 Uiso 0.9492(12) 1 calc R U P A 1
H24B H 0.445316 0.717834 0.557754 0.045 Uiso 0.9492(12) 1 calc R U P A 1
C25 C 0.43773(16) 0.83745(14) 0.56226(12) 0.0387(5) Uani 0.9492(12) 1 d D U P A
1
H25A H 0.485984 0.879472 0.561102 0.046 Uiso 0.9492(12) 1 calc R U P A 1
H25B H 0.419554 0.833085 0.611063 0.046 Uiso 0.9492(12) 1 calc R U P A 1
C26 C 0.34751(15) 0.85958(13) 0.51417(12) 0.0363(5) Uani 0.9492(12) 1 d D U P A
1
H26A H 0.292332 0.828314 0.527708 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H26B H 0.332226 0.914557 0.522512 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C27 C 0.35669(14) 0.84828(12) 0.43554(12) 0.0314(4) Uani 0.9492(12) 1 d D U P A
1
H27 H 0.291551 0.856812 0.410276 0.038 Uiso 0.9492(12) 1 calc R U P A 1
C28 C 0.42808(16) 0.90585(13) 0.40568(13) 0.0384(5) Uani 0.9492(12) 1 d D U P A
1
H28A H 0.420883 0.902438 0.353827 0.046 Uiso 0.9492(12) 1 calc R U P A 1
H28B H 0.409753 0.958941 0.418705 0.046 Uiso 0.9492(12) 1 calc R U P A 1
C29 C 0.53513(16) 0.89300(15) 0.43081(13) 0.0415(5) Uani 0.9492(12) 1 d D U P A
1
H29A H 0.547658 0.915752 0.478213 0.050 Uiso 0.9492(12) 1 calc R U P A 1
H29B H 0.575492 0.921234 0.398998 0.050 Uiso 0.9492(12) 1 calc R U P A 1
C30 C 0.56707(14) 0.80758(15) 0.43379(12) 0.0388(5) Uani 0.9492(12) 1 d D U P A
1
H30A H 0.579008 0.790903 0.385755 0.047 Uiso 0.9492(12) 1 calc R U P A 1
H30B H 0.629212 0.804014 0.463030 0.047 Uiso 0.9492(12) 1 calc R U P A 1
C31 C 0.12423(14) 0.71871(11) 0.57985(10) 0.0311(4) Uani 0.9492(12) 1 d D U P A
1
H31A H 0.187612 0.739940 0.598133 0.037 Uiso 0.9492(12) 1 calc R U P A 1
H31B H 0.076689 0.731557 0.613842 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C32 C 0.09353(13) 0.75618(11) 0.51013(10) 0.0271(4) Uani 0.9492(12) 1 d D U P A
1
H32A H 0.146756 0.750808 0.479139 0.032 Uiso 0.9492(12) 1 calc R U P A 1
H32B H 0.083666 0.812125 0.517915 0.032 Uiso 0.9492(12) 1 calc R U P A 1
C33 C 0.00089(13) 0.72267(12) 0.47207(11) 0.0286(4) Uani 0.9492(12) 1 d D U P A
1
H33A H -0.055903 0.747918 0.490253 0.034 Uiso 0.9492(12) 1 calc R U P A 1
H33B H -0.002635 0.666695 0.482429 0.034 Uiso 0.9492(12) 1 calc R U P A 1
B2 B -0.00357(14) 0.73486(13) 0.38751(12) 0.0279(4) Uani 0.9492(12) 1 d D U P A
1
C34 C -0.10632(14) 0.71287(12) 0.34496(12) 0.0310(4) Uani 0.9492(12) 1 d D U P
A 1
H34 H -0.122708 0.658497 0.357238 0.037 Uiso 0.9492(12) 1 calc R U P A 1
C35 C -0.09913(16) 0.71683(13) 0.26522(13) 0.0370(5) Uani 0.9492(12) 1 d D U P
A 1
H35A H -0.054925 0.675488 0.251817 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H35B H -0.163712 0.706006 0.241275 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C36 C -0.06319(16) 0.79438(13) 0.23835(12) 0.0366(5) Uani 0.9492(12) 1 d D U P
A 1
H36A H -0.116889 0.832156 0.236718 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H36B H -0.045003 0.787286 0.189802 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C37 C 0.02365(14) 0.82804(12) 0.28332(12) 0.0337(4) Uani 0.9492(12) 1 d D U P A
1
H37A H 0.082696 0.800984 0.270935 0.040 Uiso 0.9492(12) 1 calc R U P A 1
H37B H 0.030400 0.883176 0.270678 0.040 Uiso 0.9492(12) 1 calc R U P A 1
C38 C 0.01894(15) 0.82261(12) 0.36303(11) 0.0288(4) Uani 0.9492(12) 1 d D U P A
1
H38 H 0.083305 0.838183 0.386105 0.035 Uiso 0.9492(12) 1 calc R U P A 1
C39 C -0.05840(14) 0.87589(12) 0.39064(12) 0.0342(4) Uani 0.9492(12) 1 d D U P
A 1
H39A H -0.050041 0.875918 0.442567 0.041 Uiso 0.9492(12) 1 calc R U P A 1
H39B H -0.046998 0.929317 0.374650 0.041 Uiso 0.9492(12) 1 calc R U P A 1
C40 C -0.16339(15) 0.85358(13) 0.36745(13) 0.0371(5) Uani 0.9492(12) 1 d D U P
A 1
H40A H -0.179011 0.872064 0.318817 0.044 Uiso 0.9492(12) 1 calc R U P A 1
H40B H -0.206565 0.880991 0.397819 0.044 Uiso 0.9492(12) 1 calc R U P A 1
C41 C -0.18552(14) 0.76654(13) 0.37001(12) 0.0357(5) Uani 0.9492(12) 1 d D U P
A 1
H41A H -0.246432 0.756554 0.340691 0.043 Uiso 0.9492(12) 1 calc R U P A 1
H41B H -0.196475 0.752558 0.418915 0.043 Uiso 0.9492(12) 1 calc R U P A 1
C20B C 0.26656(14) 0.71554(10) 0.22842(10) 0.0305(4) Uani 0.0508(12) 1 d D U P
A 2
H20C H 0.240082 0.726010 0.179650 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H20D H 0.331853 0.738772 0.234880 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C21B C 0.2029(16) 0.7529(18) 0.2783(16) 0.029(3) Uani 0.0508(12) 1 d D U P A 2
H21C H 0.204352 0.809964 0.273938 0.034 Uiso 0.0508(12) 1 calc R U P A 2
H21D H 0.223210 0.738456 0.327434 0.034 Uiso 0.0508(12) 1 calc R U P A 2
C22B C 0.1011(15) 0.7206(19) 0.2552(16) 0.030(4) Uani 0.0508(12) 1 d D U P A 2
H22C H 0.105424 0.664158 0.247650 0.036 Uiso 0.0508(12) 1 calc R U P A 2
H22D H 0.076804 0.744773 0.210200 0.036 Uiso 0.0508(12) 1 calc R U P A 2
B1B B 0.0269(14) 0.7375(12) 0.3130(11) 0.031(2) Uani 0.0508(12) 1 d D U P A 2
C23B C -0.0836(17) 0.7094(15) 0.2987(15) 0.032(2) Uani 0.0508(12) 1 d D U P A 2
H23B H -0.084010 0.654091 0.283449 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C24B C -0.139(2) 0.7160(18) 0.3632(17) 0.033(2) Uani 0.0508(12) 1 d D U P A 2
H24C H -0.115105 0.675127 0.396543 0.040 Uiso 0.0508(12) 1 calc R U P A 2
H24D H -0.207638 0.704807 0.349133 0.040 Uiso 0.0508(12) 1 calc R U P A 2
C25B C -0.134(2) 0.7927(18) 0.4021(19) 0.034(2) Uani 0.0508(12) 1 d D U P A 2
H25C H -0.153897 0.784210 0.449907 0.040 Uiso 0.0508(12) 1 calc R U P A 2
H25D H -0.180577 0.828790 0.377722 0.040 Uiso 0.0508(12) 1 calc R U P A 2
C26B C -0.034(2) 0.8313(19) 0.4083(15) 0.032(2) Uani 0.0508(12) 1 d D U P A 2
H26C H -0.042150 0.886887 0.418272 0.038 Uiso 0.0508(12) 1 calc R U P A 2
H26D H 0.004868 0.808586 0.449235 0.038 Uiso 0.0508(12) 1 calc R U P A 2
C27B C 0.025(2) 0.8242(16) 0.3443(14) 0.031(2) Uani 0.0508(12) 1 d D U P A 2
H27B H 0.093334 0.839912 0.358797 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C28B C -0.013(2) 0.8757(16) 0.2822(16) 0.033(3) Uani 0.0508(12) 1 d D U P A 2
H28C H -0.021248 0.929027 0.299449 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H28D H 0.036129 0.877352 0.247448 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C29B C -0.109(2) 0.8478(16) 0.2454(19) 0.034(3) Uani 0.0508(12) 1 d D U P A 2
H29C H -0.117220 0.872273 0.198404 0.041 Uiso 0.0508(12) 1 calc R U P A 2
H29D H -0.161916 0.867082 0.272382 0.041 Uiso 0.0508(12) 1 calc R U P A 2
C30B C -0.122(2) 0.7597(16) 0.2358(15) 0.032(3) Uani 0.0508(12) 1 d D U P A 2
H30C H -0.191626 0.748709 0.225442 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H30D H -0.088774 0.743684 0.194273 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C31B C 0.12423(14) 0.71871(11) 0.57985(10) 0.0311(4) Uani 0.0508(12) 1 d D U P
A 2
H31C H 0.146770 0.734280 0.628304 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H31D H 0.055462 0.733807 0.571490 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C32B C 0.1807(16) 0.7611(19) 0.5303(16) 0.031(3) Uani 0.0508(12) 1 d D U P A 2
H32C H 0.165303 0.816978 0.529623 0.037 Uiso 0.0508(12) 1 calc R U P A 2
H32D H 0.169653 0.740038 0.482095 0.037 Uiso 0.0508(12) 1 calc R U P A 2
C33B C 0.2861(15) 0.746(2) 0.5620(15) 0.032(4) Uani 0.0508(12) 1 d D U P A 2
H33C H 0.293119 0.691323 0.577969 0.039 Uiso 0.0508(12) 1 calc R U P A 2
H33D H 0.302311 0.780069 0.602682 0.039 Uiso 0.0508(12) 1 calc R U P A 2
B2B B 0.3564(16) 0.7628(12) 0.5009(11) 0.034(2) Uani 0.0508(12) 1 d D U P A 2
C34B C 0.4701(18) 0.7542(18) 0.5287(16) 0.037(3) Uani 0.0508(12) 1 d D U P A 2
H34B H 0.479735 0.702763 0.552151 0.044 Uiso 0.0508(12) 1 calc R U P A 2
C35B C 0.493(2) 0.8177(17) 0.5839(16) 0.038(3) Uani 0.0508(12) 1 d D U P A 2
H35C H 0.460383 0.803700 0.626314 0.045 Uiso 0.0508(12) 1 calc R U P A 2
H35D H 0.563231 0.816916 0.597141 0.045 Uiso 0.0508(12) 1 calc R U P A 2
C36B C 0.464(2) 0.9008(17) 0.5643(19) 0.037(3) Uani 0.0508(12) 1 d D U P A 2
H36C H 0.515770 0.923347 0.537788 0.044 Uiso 0.0508(12) 1 calc R U P A 2
H36D H 0.462230 0.931006 0.608078 0.044 Uiso 0.0508(12) 1 calc R U P A 2
C37B C 0.367(2) 0.9111(17) 0.5204(17) 0.036(3) Uani 0.0508(12) 1 d D U P A 2
H37C H 0.314792 0.911707 0.552411 0.043 Uiso 0.0508(12) 1 calc R U P A 2
H37D H 0.367158 0.961891 0.496521 0.043 Uiso 0.0508(12) 1 calc R U P A 2
C38B C 0.346(2) 0.8477(15) 0.4651(14) 0.033(2) Uani 0.0508(12) 1 d D U P A 2
H38B H 0.277227 0.853953 0.445322 0.039 Uiso 0.0508(12) 1 calc R U P A 2
C39B C 0.410(2) 0.849(2) 0.4038(14) 0.035(2) Uani 0.0508(12) 1 d D U P A 2
H39C H 0.404928 0.901105 0.381766 0.042 Uiso 0.0508(12) 1 calc R U P A 2
H39D H 0.384655 0.811299 0.368232 0.042 Uiso 0.0508(12) 1 calc R U P A 2
C40B C 0.519(2) 0.832(2) 0.422(2) 0.039(2) Uani 0.0508(12) 1 d D U P A 2
H40C H 0.551725 0.826268 0.378586 0.046 Uiso 0.0508(12) 1 calc R U P A 2
H40D H 0.549262 0.875062 0.449687 0.046 Uiso 0.0508(12) 1 calc R U P A 2
C41B C 0.531(2) 0.757(2) 0.4652(18) 0.038(3) Uani 0.0508(12) 1 d D U P A 2
H41C H 0.599913 0.750529 0.482015 0.045 Uiso 0.0508(12) 1 calc R U P A 2
H41D H 0.512677 0.712260 0.434188 0.045 Uiso 0.0508(12) 1 calc R U P A 2
C42 C 0.7000(4) 0.5763(3) 0.1747(4) 0.098(2) Uani 0.700(5) 1 d D U P B 1
H42A H 0.647483 0.552685 0.144532 0.146 Uiso 0.700(5) 1 calc R U P B 1
H42B H 0.753051 0.539198 0.182892 0.146 Uiso 0.700(5) 1 calc R U P B 1
H42C H 0.723326 0.622496 0.151616 0.146 Uiso 0.700(5) 1 calc R U P B 1
C43 C 0.6633(6) 0.5988(4) 0.2438(5) 0.092(2) Uani 0.700(5) 1 d D U P B 1
H43A H 0.715796 0.623620 0.274144 0.111 Uiso 0.700(5) 1 calc R U P B 1
H43B H 0.609782 0.636472 0.235800 0.111 Uiso 0.700(5) 1 calc R U P B 1
C44 C 0.6285(4) 0.5286(3) 0.2793(3) 0.0758(13) Uani 0.700(5) 1 d D U P B 1
H44A H 0.683390 0.492272 0.286895 0.091 Uiso 0.700(5) 1 calc R U P B 1
H44B H 0.579036 0.503288 0.246654 0.091 Uiso 0.700(5) 1 calc R U P B 1
C45 C 0.5851(6) 0.5404(4) 0.3497(4) 0.0908(17) Uani 0.700(5) 1 d D U P B 1
H45A H 0.629106 0.573627 0.379998 0.109 Uiso 0.700(5) 1 calc R U P B 1
H45B H 0.522807 0.568002 0.341213 0.109 Uiso 0.700(5) 1 calc R U P B 1
C46 C 0.5680(4) 0.4651(3) 0.3889(3) 0.0845(16) Uani 0.700(5) 1 d D U P B 1
H46A H 0.518268 0.434589 0.361987 0.127 Uiso 0.700(5) 1 calc R U P B 1
H46B H 0.546597 0.477132 0.435159 0.127 Uiso 0.700(5) 1 calc R U P B 1
H46C H 0.628281 0.435419 0.394485 0.127 Uiso 0.700(5) 1 calc R U P B 1
C42B C 0.6830(11) 0.5683(10) 0.2522(12) 0.092(4) Uani 0.300(5) 1 d D U P B 2
H42D H 0.695367 0.515224 0.237502 0.138 Uiso 0.300(5) 1 calc R U P B 2
H42E H 0.732963 0.584028 0.288717 0.138 Uiso 0.300(5) 1 calc R U P B 2
H42F H 0.684291 0.603098 0.211810 0.138 Uiso 0.300(5) 1 calc R U P B 2
C43B C 0.5839(9) 0.5726(10) 0.2812(7) 0.096(3) Uani 0.300(5) 1 d D U P B 2
H43C H 0.552956 0.623272 0.270549 0.115 Uiso 0.300(5) 1 calc R U P B 2
H43D H 0.540884 0.531140 0.260970 0.115 Uiso 0.300(5) 1 calc R U P B 2
C44B C 0.6027(15) 0.5627(11) 0.3531(9) 0.095(3) Uani 0.300(5) 1 d D U P B 2
H44C H 0.598869 0.613844 0.375926 0.113 Uiso 0.300(5) 1 calc R U P B 2
H44D H 0.669873 0.543873 0.362379 0.113 Uiso 0.300(5) 1 calc R U P B 2
C45B C 0.5388(12) 0.5095(11) 0.3862(8) 0.099(3) Uani 0.300(5) 1 d D U P B 2
H45C H 0.473940 0.529136 0.369467 0.119 Uiso 0.300(5) 1 calc R U P B 2
H45D H 0.546408 0.461128 0.359633 0.119 Uiso 0.300(5) 1 calc R U P B 2
C46B C 0.5236(10) 0.4812(9) 0.4552(7) 0.104(4) Uani 0.300(5) 1 d D U P B 2
H46D H 0.536081 0.522856 0.489534 0.156 Uiso 0.300(5) 1 calc R U P B 2
H46E H 0.567667 0.438044 0.466975 0.156 Uiso 0.300(5) 1 calc R U P B 2
H46F H 0.456660 0.463543 0.455979 0.156 Uiso 0.300(5) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Fe1 O2 127.72(6) . .
O1 Fe1 N1 113.91(6) . .
O2 Fe1 N1 118.37(6) . .
O1 Fe1 N2 100.68(6) . .
O2 Fe1 N2 93.81(6) . .
N1 Fe1 N2 74.26(6) . .
O1 Fe1 N4 90.18(6) . .
O2 Fe1 N4 102.55(5) . .
N1 Fe1 N4 74.57(6) . .
N2 Fe1 N4 148.77(6) . .
B2B O1 Fe1 145.7(7) . .
B1 O1 Fe1 138.16(12) . .
B1 O1 H1O 110.2(15) . .
Fe1 O1 H1O 111.4(15) . .
B2B O1 H1OB 105.7(17) . .
Fe1 O1 H1OB 108.6(17) . .
B1B O2 Fe1 145.0(7) . .
B2 O2 Fe1 136.83(12) . .
B2 O2 H2O 108.7(15) . .
Fe1 O2 H2O 112.0(14) . .
B1B O2 H2OB 107.6(17) . .
Fe1 O2 H2OB 107.3(17) . .
C1 N1 C5 119.87(16) . .
C1 N1 Fe1 119.77(12) . .
C5 N1 Fe1 119.76(12) . .
C6 N2 N3 105.43(15) . .
C6 N2 Fe1 113.22(12) . .
N3 N2 Fe1 141.35(12) . .
N2 N3 C8 111.71(15) . .
N2 N3 C20B 118.51(15) . .
C8 N3 C20B 129.69(16) . .
N2 N3 C20 118.51(15) . .
C8 N3 C20 129.69(16) . .
C13 N4 N5 105.28(15) . .
C13 N4 Fe1 111.59(12) . .
N5 N4 Fe1 140.97(12) . .
N4 N5 C15 111.75(15) . .
N4 N5 C31B 117.86(15) . .
C15 N5 C31B 130.39(16) . .
N4 N5 C31 117.86(15) . .
C15 N5 C31 130.39(16) . .
N1 C1 C2 121.61(17) . .
N1 C1 C6 114.43(16) . .
C2 C1 C6 123.95(17) . .
C3 C2 C1 118.33(18) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 119.83(18) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 118.72(18) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 121.59(17) . .
N1 C5 C13 114.00(16) . .
C4 C5 C13 124.39(18) . .
N2 C6 C7 110.68(16) . .
N2 C6 C1 117.64(16) . .
C7 C6 C1 131.65(17) . .
C8 C7 C6 106.09(16) . .
C8 C7 H7 127.0 . .
C6 C7 H7 127.0 . .
N3 C8 C7 106.07(16) . .
N3 C8 C9 125.43(16) . .
C7 C8 C9 128.49(16) . .
C8 C9 C11 112.05(16) . .
C8 C9 C12 108.54(15) . .
C11 C9 C12 107.10(18) . .
C8 C9 C10 110.28(17) . .
C11 C9 C10 110.93(19) . .
C12 C9 C10 107.78(17) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C11 H11D 109.5 . .
H11A C11 H11D 141.1 . .
H11B C11 H11D 56.3 . .
H11C C11 H11D 56.3 . .
C9 C11 H11E 109.5 . .
H11A C11 H11E 56.3 . .
H11B C11 H11E 141.1 . .
H11C C11 H11E 56.3 . .
H11D C11 H11E 109.5 . .
C9 C11 H11F 109.5 . .
H11A C11 H11F 56.3 . .
H11B C11 H11F 56.3 . .
H11C C11 H11F 141.1 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 C14 110.75(16) . .
N4 C13 C5 118.46(16) . .
C14 C13 C5 130.79(17) . .
C15 C14 C13 105.80(17) . .
C15 C14 H14 127.1 . .
C13 C14 H14 127.1 . .
N5 C15 C14 106.42(16) . .
N5 C15 C16 125.46(17) . .
C14 C15 C16 128.12(17) . .
C15 C16 C17 111.05(16) . .
C15 C16 C18 110.65(17) . .
C17 C16 C18 111.51(18) . .
C15 C16 C19 107.54(17) . .
C17 C16 C19 108.9(2) . .
C18 C16 C19 106.99(18) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 C21 112.99(16) . .
N3 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
N3 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 C22 115.52(16) . .
C20 C21 H21A 108.4 . .
C22 C21 H21A 108.4 . .
C20 C21 H21B 108.4 . .
C22 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C21 C22 B1 112.23(15) . .
C21 C22 H22A 109.2 . .
B1 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
B1 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
O1 B1 C22 103.29(15) . .
O1 B1 C27 110.11(15) . .
C22 B1 C27 114.07(17) . .
O1 B1 C23 108.29(16) . .
C22 B1 C23 116.04(16) . .
C27 B1 C23 104.95(17) . .
C24 C23 C30 113.54(19) . .
C24 C23 B1 110.61(17) . .
C30 C23 B1 107.87(18) . .
C24 C23 H23 108.2 . .
C30 C23 H23 108.2 . .
B1 C23 H23 108.2 . .
C23 C24 C25 115.6(2) . .
C23 C24 H24A 108.4 . .
C25 C24 H24A 108.4 . .
C23 C24 H24B 108.4 . .
C25 C24 H24B 108.4 . .
H24A C24 H24B 107.4 . .
C24 C25 C26 113.63(19) . .
C24 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
C24 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C27 C26 C25 115.08(17) . .
C27 C26 H26A 108.5 . .
C25 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
C25 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C26 C27 C28 112.88(18) . .
C26 C27 B1 111.89(18) . .
C28 C27 B1 107.98(17) . .
C26 C27 H27 108.0 . .
C28 C27 H27 108.0 . .
B1 C27 H27 108.0 . .
C29 C28 C27 115.08(19) . .
C29 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C27 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 C30 114.65(18) . .
C28 C29 H29A 108.6 . .
C30 C29 H29A 108.6 . .
C28 C29 H29B 108.6 . .
C30 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C23 C30 C29 115.67(18) . .
C23 C30 H30A 108.4 . .
C29 C30 H30A 108.4 . .
C23 C30 H30B 108.4 . .
C29 C30 H30B 108.4 . .
H30A C30 H30B 107.4 . .
N5 C31 C32 112.02(16) . .
N5 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
N5 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C31 C32 C33 114.76(16) . .
C31 C32 H32A 108.6 . .
C33 C32 H32A 108.6 . .
C31 C32 H32B 108.6 . .
C33 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
C32 C33 B2 112.46(15) . .
C32 C33 H33A 109.1 . .
B2 C33 H33A 109.1 . .
C32 C33 H33B 109.1 . .
B2 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
O2 B2 C38 110.14(15) . .
O2 B2 C33 102.77(15) . .
C38 B2 C33 114.52(17) . .
O2 B2 C34 109.43(16) . .
C38 B2 C34 104.83(16) . .
C33 B2 C34 115.16(16) . .
C35 C34 C41 112.83(18) . .
C35 C34 B2 110.97(17) . .
C41 C34 B2 108.77(17) . .
C35 C34 H34 108.0 . .
C41 C34 H34 108.0 . .
B2 C34 H34 108.0 . .
C36 C35 C34 114.90(18) . .
C36 C35 H35A 108.5 . .
C34 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C34 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C35 C36 C37 113.95(18) . .
C35 C36 H36A 108.8 . .
C37 C36 H36A 108.8 . .
C35 C36 H36B 108.8 . .
C37 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
C38 C37 C36 115.85(17) . .
C38 C37 H37A 108.3 . .
C36 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
C36 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
C37 C38 C39 113.15(18) . .
C37 C38 B2 111.62(17) . .
C39 C38 B2 107.61(16) . .
C37 C38 H38 108.1 . .
C39 C38 H38 108.1 . .
B2 C38 H38 108.1 . .
C40 C39 C38 115.00(18) . .
C40 C39 H39A 108.5 . .
C38 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
C38 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C39 C40 C41 115.07(17) . .
C39 C40 H40A 108.5 . .
C41 C40 H40A 108.5 . .
C39 C40 H40B 108.5 . .
C41 C40 H40B 108.5 . .
H40A C40 H40B 107.5 . .
C40 C41 C34 115.37(17) . .
C40 C41 H41A 108.4 . .
C34 C41 H41A 108.4 . .
C40 C41 H41B 108.4 . .
C34 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
N3 C20B C21B 112.2(13) . .
N3 C20B H20C 109.2 . .
C21B C20B H20C 109.2 . .
N3 C20B H20D 109.2 . .
C21B C20B H20D 109.2 . .
H20C C20B H20D 107.9 . .
C20B C21B C22B 103.7(15) . .
C20B C21B H21C 111.0 . .
C22B C21B H21C 111.0 . .
C20B C21B H21D 111.0 . .
C22B C21B H21D 111.0 . .
H21C C21B H21D 109.0 . .
C21B C22B B1B 111.3(17) . .
C21B C22B H22C 109.4 . .
B1B C22B H22C 109.4 . .
C21B C22B H22D 109.4 . .
B1B C22B H22D 109.4 . .
H22C C22B H22D 108.0 . .
O2 B1B C22B 91.8(16) . .
O2 B1B C23B 106.4(15) . .
C22B B1B C23B 119.1(17) . .
O2 B1B C27B 113.7(18) . .
C22B B1B C27B 117.1(16) . .
C23B B1B C27B 107.4(15) . .
C24B C23B C30B 115(2) . .
C24B C23B B1B 112.3(19) . .
C30B C23B B1B 102.9(16) . .
C24B C23B H23B 108.6 . .
C30B C23B H23B 108.6 . .
B1B C23B H23B 108.6 . .
C23B C24B C25B 117(2) . .
C23B C24B H24C 108.0 . .
C25B C24B H24C 108.0 . .
C23B C24B H24D 108.0 . .
C25B C24B H24D 108.0 . .
H24C C24B H24D 107.2 . .
C24B C25B C26B 114.9(19) . .
C24B C25B H25C 108.5 . .
C26B C25B H25C 108.5 . .
C24B C25B H25D 108.5 . .
C26B C25B H25D 108.5 . .
H25C C25B H25D 107.5 . .
C27B C26B C25B 116(2) . .
C27B C26B H26C 108.2 . .
C25B C26B H26C 108.2 . .
C27B C26B H26D 108.2 . .
C25B C26B H26D 108.2 . .
H26C C26B H26D 107.4 . .
C26B C27B C28B 113(2) . .
C26B C27B B1B 113.3(19) . .
C28B C27B B1B 105.4(17) . .
C26B C27B H27B 108.2 . .
C28B C27B H27B 108.2 . .
B1B C27B H27B 108.2 . .
C29B C28B C27B 113.7(19) . .
C29B C28B H28C 108.8 . .
C27B C28B H28C 108.8 . .
C29B C28B H28D 108.8 . .
C27B C28B H28D 108.8 . .
H28C C28B H28D 107.7 . .
C28B C29B C30B 116.8(19) . .
C28B C29B H29C 108.1 . .
C30B C29B H29C 108.1 . .
C28B C29B H29D 108.1 . .
C30B C29B H29D 108.1 . .
H29C C29B H29D 107.3 . .
C23B C30B C29B 115.8(19) . .
C23B C30B H30C 108.3 . .
C29B C30B H30C 108.3 . .
C23B C30B H30D 108.3 . .
C29B C30B H30D 108.3 . .
H30C C30B H30D 107.4 . .
N5 C31B C32B 113.5(14) . .
N5 C31B H31C 108.9 . .
C32B C31B H31C 108.9 . .
N5 C31B H31D 108.9 . .
C32B C31B H31D 108.9 . .
H31C C31B H31D 107.7 . .
C31B C32B C33B 101.4(15) . .
C31B C32B H32C 111.5 . .
C33B C32B H32C 111.5 . .
C31B C32B H32D 111.5 . .
C33B C32B H32D 111.5 . .
H32C C32B H32D 109.3 . .
C32B C33B B2B 107.0(17) . .
C32B C33B H33C 110.3 . .
B2B C33B H33C 110.3 . .
C32B C33B H33D 110.3 . .
B2B C33B H33D 110.3 . .
H33C C33B H33D 108.6 . .
O1 B2B C33B 99.9(17) . .
O1 B2B C38B 109.1(17) . .
C33B B2B C38B 115.7(17) . .
O1 B2B C34B 114.6(16) . .
C33B B2B C34B 112.1(16) . .
C38B B2B C34B 105.7(16) . .
C41B C34B C35B 115(2) . .
C41B C34B B2B 108.8(19) . .
C35B C34B B2B 107.2(18) . .
C41B C34B H34B 108.4 . .
C35B C34B H34B 108.4 . .
B2B C34B H34B 108.4 . .
C36B C35B C34B 118(2) . .
C36B C35B H35C 107.8 . .
C34B C35B H35C 107.8 . .
C36B C35B H35D 107.8 . .
C34B C35B H35D 107.8 . .
H35C C35B H35D 107.2 . .
C35B C36B C37B 116(2) . .
C35B C36B H36C 108.3 . .
C37B C36B H36C 108.3 . .
C35B C36B H36D 108.3 . .
C37B C36B H36D 108.3 . .
H36C C36B H36D 107.4 . .
C38B C37B C36B 113.8(19) . .
C38B C37B H37C 108.8 . .
C36B C37B H37C 108.8 . .
C38B C37B H37D 108.8 . .
C36B C37B H37D 108.8 . .
H37C C37B H37D 107.7 . .
C37B C38B C39B 115(2) . .
C37B C38B B2B 110.5(18) . .
C39B C38B B2B 107.5(18) . .
C37B C38B H38B 107.9 . .
C39B C38B H38B 107.9 . .
B2B C38B H38B 107.9 . .
C38B C39B C40B 116(2) . .
C38B C39B H39C 108.2 . .
C40B C39B H39C 108.2 . .
C38B C39B H39D 108.2 . .
C40B C39B H39D 108.2 . .
H39C C39B H39D 107.4 . .
C41B C40B C39B 110(2) . .
C41B C40B H40C 109.6 . .
C39B C40B H40C 109.6 . .
C41B C40B H40D 109.6 . .
C39B C40B H40D 109.6 . .
H40C C40B H40D 108.1 . .
C40B C41B C34B 114(2) . .
C40B C41B H41C 108.8 . .
C34B C41B H41C 108.8 . .
C40B C41B H41D 108.8 . .
C34B C41B H41D 108.8 . .
H41C C41B H41D 107.7 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C42 109.6(6) . .
C44 C43 H43A 109.8 . .
C42 C43 H43A 109.8 . .
C44 C43 H43B 109.8 . .
C42 C43 H43B 109.8 . .
H43A C43 H43B 108.2 . .
C43 C44 C45 117.2(6) . .
C43 C44 H44A 108.0 . .
C45 C44 H44A 108.0 . .
C43 C44 H44B 108.0 . .
C45 C44 H44B 108.0 . .
H44A C44 H44B 107.2 . .
C46 C45 C44 113.9(6) . .
C46 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43B C42B H42D 109.5 . .
C43B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C43B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C44B C43B C42B 104.7(14) . .
C44B C43B H43C 110.8 . .
C42B C43B H43C 110.8 . .
C44B C43B H43D 110.8 . .
C42B C43B H43D 110.8 . .
H43C C43B H43D 108.9 . .
C43B C44B C45B 115.9(14) . .
C43B C44B H44C 108.3 . .
C45B C44B H44C 108.3 . .
C43B C44B H44D 108.3 . .
C45B C44B H44D 108.3 . .
H44C C44B H44D 107.4 . .
C46B C45B C44B 138.9(14) . .
C46B C45B H45C 102.3 . .
C44B C45B H45C 102.3 . .
C46B C45B H45D 102.3 . .
C44B C45B H45D 102.3 . .
H45C C45B H45D 104.9 . .
C45B C46B C46B 139.6(18) . 3_666
C45B C46B H46D 109.5 . .
C46B C46B H46D 40.3 3_666 .
C45B C46B H46E 109.5 . .
C46B C46B H46E 107.1 3_666 .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
C46B C46B H46F 73.0 3_666 .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9812(13) .
Fe1 O2 1.9964(13) .
Fe1 N1 2.1164(15) .
Fe1 N2 2.2604(16) .
Fe1 N4 2.2812(16) .
O1 B2B 1.590(14) .
O1 B1 1.592(2) .
O1 H1O 0.8398(10) .
O1 H1OB 0.8401(11) .
O2 B1B 1.565(13) .
O2 B2 1.595(2) .
O2 H2O 0.8398(10) .
O2 H2OB 0.8401(10) .
N1 C1 1.340(2) .
N1 C5 1.348(2) .
N2 C6 1.342(2) .
N2 N3 1.352(2) .
N3 C8 1.365(2) .
N3 C20B 1.473(2) .
N3 C20 1.473(2) .
N4 C13 1.341(2) .
N4 N5 1.355(2) .
N5 C15 1.361(2) .
N5 C31B 1.470(2) .
N5 C31 1.470(2) .
C1 C2 1.394(3) .
C1 C6 1.462(3) .
C2 C3 1.389(3) .
C2 H2 0.9500 .
C3 C4 1.387(3) .
C3 H3 0.9500 .
C4 C5 1.383(3) .
C4 H4 0.9500 .
C5 C13 1.462(3) .
C6 C7 1.391(3) .
C7 C8 1.379(2) .
C7 H7 0.9500 .
C8 C9 1.514(3) .
C9 C11 1.525(3) .
C9 C12 1.533(3) .
C9 C10 1.537(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.396(3) .
C14 C15 1.378(3) .
C14 H14 0.9500 .
C15 C16 1.521(3) .
C16 C17 1.525(3) .
C16 C18 1.529(3) .
C16 C19 1.538(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.516(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.539(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 B1 1.623(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
B1 C27 1.627(3) .
B1 C23 1.628(3) .
C23 C24 1.534(3) .
C23 C30 1.541(3) .
C23 H23 1.0000 .
C24 C25 1.536(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.539(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.532(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.548(3) .
C27 H27 1.0000 .
C28 C29 1.540(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.542(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.511(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.537(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 B2 1.627(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
B2 C38 1.626(3) .
B2 C34 1.627(3) .
C34 C35 1.538(3) .
C34 C41 1.546(3) .
C34 H34 1.0000 .
C35 C36 1.534(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.536(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.534(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.542(3) .
C38 H38 1.0000 .
C39 C40 1.537(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.538(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C20B C21B 1.500(18) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.550(19) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B B1B 1.600(18) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
B1B C23B 1.612(18) .
B1B C27B 1.614(18) .
C23B C24B 1.510(18) .
C23B C30B 1.542(18) .
C23B H23B 1.0000 .
C24B C25B 1.519(19) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B C26B 1.538(19) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B C27B 1.532(18) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C27B C28B 1.542(19) .
C27B H27B 1.0000 .
C28B C29B 1.535(19) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.544(19) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B C32B 1.475(18) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.559(19) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B B2B 1.612(18) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
B2B C38B 1.622(18) .
B2B C34B 1.630(18) .
C34B C41B 1.537(19) .
C34B C35B 1.537(19) .
C34B H34B 1.0000 .
C35B C36B 1.528(19) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B C37B 1.536(19) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B C38B 1.535(19) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B C39B 1.536(18) .
C38B H38B 1.0000 .
C39B C40B 1.549(19) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40B C41B 1.536(19) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42 C43 1.509(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.490(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.535(10) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.529(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C42B C43B 1.529(18) .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B C44B 1.388(17) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B C45B 1.459(17) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B C46B 1.438(15) .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C46B C46B 1.99(3) 3_666
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 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_4
C6 N2 N3 C8 1.27(19) .
Fe1 N2 N3 C8 -179.98(14) .
C6 N2 N3 C20B -175.63(15) .
Fe1 N2 N3 C20B 3.1(3) .
C6 N2 N3 C20 -175.63(15) .
Fe1 N2 N3 C20 3.1(3) .
C13 N4 N5 C15 -0.8(2) .
Fe1 N4 N5 C15 159.71(15) .
C13 N4 N5 C31B 178.27(15) .
Fe1 N4 N5 C31B -21.2(3) .
C13 N4 N5 C31 178.27(15) .
Fe1 N4 N5 C31 -21.2(3) .
C5 N1 C1 C2 -1.9(3) .
Fe1 N1 C1 C2 169.15(13) .
C5 N1 C1 C6 179.21(15) .
Fe1 N1 C1 C6 -9.8(2) .
N1 C1 C2 C3 1.5(3) .
C6 C1 C2 C3 -179.71(17) .
C1 C2 C3 C4 0.6(3) .
C2 C3 C4 C5 -2.2(3) .
C1 N1 C5 C4 0.2(3) .
Fe1 N1 C5 C4 -170.87(14) .
C1 N1 C5 C13 178.63(15) .
Fe1 N1 C5 C13 7.6(2) .
C3 C4 C5 N1 1.9(3) .
C3 C4 C5 C13 -176.42(18) .
N3 N2 C6 C7 -1.45(19) .
Fe1 N2 C6 C7 179.39(11) .
N3 N2 C6 C1 176.66(14) .
Fe1 N2 C6 C1 -2.50(19) .
N1 C1 C6 N2 7.8(2) .
C2 C1 C6 N2 -171.04(17) .
N1 C1 C6 C7 -174.53(17) .
C2 C1 C6 C7 6.6(3) .
N2 C6 C7 C8 1.1(2) .
C1 C6 C7 C8 -176.64(17) .
N2 N3 C8 C7 -0.59(19) .
C20B N3 C8 C7 175.87(17) .
C20 N3 C8 C7 175.87(17) .
N2 N3 C8 C9 179.90(15) .
C20B N3 C8 C9 -3.6(3) .
C20 N3 C8 C9 -3.6(3) .
C6 C7 C8 N3 -0.31(19) .
C6 C7 C8 C9 179.18(16) .
N3 C8 C9 C11 -52.3(2) .
C7 C8 C9 C11 128.3(2) .
N3 C8 C9 C12 -170.36(17) .
C7 C8 C9 C12 10.2(3) .
N3 C8 C9 C10 71.8(2) .
C7 C8 C9 C10 -107.6(2) .
N5 N4 C13 C14 0.5(2) .
Fe1 N4 C13 C14 -166.44(13) .
N5 N4 C13 C5 -179.49(15) .
Fe1 N4 C13 C5 13.6(2) .
N1 C5 C13 N4 -14.5(2) .
C4 C5 C13 N4 163.92(18) .
N1 C5 C13 C14 165.55(19) .
C4 C5 C13 C14 -16.0(3) .
N4 C13 C14 C15 0.0(2) .
C5 C13 C14 C15 179.93(18) .
N4 N5 C15 C14 0.8(2) .
C31B N5 C15 C14 -178.13(18) .
C31 N5 C15 C14 -178.13(18) .
N4 N5 C15 C16 -179.52(16) .
C31B N5 C15 C16 1.6(3) .
C31 N5 C15 C16 1.6(3) .
C13 C14 C15 N5 -0.4(2) .
C13 C14 C15 C16 179.86(18) .
N5 C15 C16 C17 -59.5(2) .
C14 C15 C16 C17 120.2(2) .
N5 C15 C16 C18 64.9(2) .
C14 C15 C16 C18 -115.5(2) .
N5 C15 C16 C19 -178.6(2) .
C14 C15 C16 C19 1.1(3) .
N2 N3 C20 C21 31.4(2) .
C8 N3 C20 C21 -144.85(18) .
N3 C20 C21 C22 53.2(2) .
C20 C21 C22 B1 -153.91(16) .
Fe1 O1 B1 C22 -25.1(2) .
Fe1 O1 B1 C27 97.1(2) .
Fe1 O1 B1 C23 -148.68(15) .
C21 C22 B1 O1 67.11(19) .
C21 C22 B1 C27 -52.4(2) .
C21 C22 B1 C23 -174.58(17) .
O1 B1 C23 C24 -58.2(2) .
C22 B1 C23 C24 -173.71(18) .
C27 B1 C23 C24 59.4(2) .
O1 B1 C23 C30 177.08(16) .
C22 B1 C23 C30 61.6(2) .
C27 B1 C23 C30 -65.3(2) .
C30 C23 C24 C25 66.6(3) .
B1 C23 C24 C25 -54.8(3) .
C23 C24 C25 C26 44.7(3) .
C24 C25 C26 C27 -43.4(3) .
C25 C26 C27 C28 -69.0(2) .
C25 C26 C27 B1 53.1(2) .
O1 B1 C27 C26 57.2(2) .
C22 B1 C27 C26 172.80(16) .
C23 B1 C27 C26 -59.1(2) .
O1 B1 C27 C28 -177.96(16) .
C22 B1 C27 C28 -62.4(2) .
C23 B1 C27 C28 65.7(2) .
C26 C27 C28 C29 69.3(2) .
B1 C27 C28 C29 -54.9(2) .
C27 C28 C29 C30 41.6(3) .
C24 C23 C30 C29 -68.5(3) .
B1 C23 C30 C29 54.5(2) .
C28 C29 C30 C23 -41.6(3) .
N4 N5 C31 C32 41.7(2) .
C15 N5 C31 C32 -139.46(19) .
N5 C31 C32 C33 53.0(2) .
C31 C32 C33 B2 -154.42(16) .
Fe1 O2 B2 C38 89.7(2) .
Fe1 O2 B2 C33 -32.7(2) .
Fe1 O2 B2 C34 -155.54(14) .
C32 C33 B2 O2 70.07(18) .
C32 C33 B2 C38 -49.4(2) .
C32 C33 B2 C34 -171.03(16) .
O2 B2 C34 C35 -57.9(2) .
C38 B2 C34 C35 60.2(2) .
C33 B2 C34 C35 -173.03(17) .
O2 B2 C34 C41 177.41(16) .
C38 B2 C34 C41 -64.5(2) .
C33 B2 C34 C41 62.3(2) .
C41 C34 C35 C36 67.2(2) .
B2 C34 C35 C36 -55.2(2) .
C34 C35 C36 C37 44.1(3) .
C35 C36 C37 C38 -42.6(3) .
C36 C37 C38 C39 -69.5(2) .
C36 C37 C38 B2 52.1(2) .
O2 B2 C38 C37 59.0(2) .
C33 B2 C38 C37 174.20(16) .
C34 B2 C38 C37 -58.6(2) .
O2 B2 C38 C39 -176.30(16) .
C33 B2 C38 C39 -61.1(2) .
C34 B2 C38 C39 66.1(2) .
C37 C38 C39 C40 67.5(2) .
B2 C38 C39 C40 -56.3(2) .
C38 C39 C40 C41 42.4(3) .
C39 C40 C41 C34 -40.3(3) .
C35 C34 C41 C40 -71.0(2) .
B2 C34 C41 C40 52.6(2) .
N2 N3 C20B C21B -22.0(12) .
C8 N3 C20B C21B 161.8(12) .
N3 C20B C21B C22B -67(2) .
C20B C21B C22B B1B 166(2) .
Fe1 O2 B1B C22B 44(2) .
Fe1 O2 B1B C23B 165.3(11) .
Fe1 O2 B1B C27B -77(2) .
C21B C22B B1B O2 -71(3) .
C21B C22B B1B C23B 179(2) .
C21B C22B B1B C27B 47(3) .
O2 B1B C23B C24B 67(2) .
C22B B1B C23B C24B 169(2) .
C27B B1B C23B C24B -55(2) .
O2 B1B C23B C30B -167.7(18) .
C22B B1B C23B C30B -66(2) .
C27B B1B C23B C30B 70(2) .
C30B C23B C24B C25B -67(3) .
B1B C23B C24B C25B 50(4) .
C23B C24B C25B C26B -40(4) .
C24B C25B C26B C27B 38(4) .
C25B C26B C27B C28B 73(3) .
C25B C26B C27B B1B -47(3) .
O2 B1B C27B C26B -64(2) .
C22B B1B C27B C26B -169(2) .
C23B B1B C27B C26B 53(2) .
O2 B1B C27B C28B 171.3(17) .
C22B B1B C27B C28B 66(2) .
C23B B1B C27B C28B -71(2) .
C26B C27B C28B C29B -71(3) .
B1B C27B C28B C29B 53(3) .
C27B C28B C29B C30B -39(4) .
C24B C23B C30B C29B 69(3) .
B1B C23B C30B C29B -54(3) .
C28B C29B C30B C23B 41(4) .
N4 N5 C31B C32B -11.9(12) .
C15 N5 C31B C32B 167.0(12) .
N5 C31B C32B C33B -71(2) .
C31B C32B C33B B2B 161(2) .
Fe1 O1 B2B C33B 30(2) .
Fe1 O1 B2B C38B -91.8(18) .
Fe1 O1 B2B C34B 149.9(14) .
C32B C33B B2B O1 -62(3) .
C32B C33B B2B C38B 55(3) .
C32B C33B B2B C34B 176(2) .
O1 B2B C34B C41B 57(3) .
C33B B2B C34B C41B 170(2) .
C38B B2B C34B C41B -63(2) .
O1 B2B C34B C35B -178(2) .
C33B B2B C34B C35B -65(3) .
C38B B2B C34B C35B 62(2) .
C41B C34B C35B C36B 70(3) .
B2B C34B C35B C36B -51(3) .
C34B C35B C36B C37B 39(4) .
C35B C36B C37B C38B -38(4) .
C36B C37B C38B C39B -69(3) .
C36B C37B C38B B2B 53(3) .
O1 B2B C38B C37B 171.4(18) .
C33B B2B C38B C37B 60(2) .
C34B B2B C38B C37B -65(2) .
O1 B2B C38B C39B -63(2) .
C33B B2B C38B C39B -174(2) .
C34B B2B C38B C39B 61(2) .
C37B C38B C39B C40B 66(3) .
B2B C38B C39B C40B -57(3) .
C38B C39B C40B C41B 51(4) .
C39B C40B C41B C34B -51(4) .
C35B C34B C41B C40B -61(3) .
B2B C34B C41B C40B 60(3) .
C42 C43 C44 C45 -178.1(5) .
C43 C44 C45 C46 -169.6(5) .
C42B C43B C44B C45B -135.1(19) .
C43B C44B C45B C46B -177(2) .
C44B C45B C46B C46B 69(4) 3_666
