#------------------------------------------------------------------------------
#$Date: 2019-06-27 02:55:08 +0300 (Thu, 27 Jun 2019) $
#$Revision: 216583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123730.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_7123730
loop_
_publ_author_name
'Groysman, Stanislav'
'Grass, Amanda'
'Stoian, Sebastian A.'
'Lord, Richard L.'
_publ_section_title
;
 Transition metal-mediated reductive coupling of diazoesters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03771C
_journal_year                    2019
_chemical_formula_sum            'C43 H64 Fe N2 O5'
_chemical_formula_weight         744.81
_chemical_name_systematic        'compound 2'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-10 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.103(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9936(13)
_cell_length_b                   16.3764(10)
_cell_length_c                   17.6759(14)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.54
_cell_volume                     4075.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            102585
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.7282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7246
_reflns_number_total             9389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc03771c2.cif
_cod_data_source_block           sg791_0m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7123730
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.517449(15) 0.957946(14) 0.874340(14) 0.01205(8) Uani 1 1 d .
O4 O 0.39167(8) 0.90181(7) 0.82817(7) 0.0151(2) Uani 1 1 d .
N2 N 0.38966(9) 0.96542(8) 0.97972(8) 0.0123(3) Uani 1 1 d .
O2 O 0.50219(8) 1.04072(7) 0.80546(7) 0.0168(3) Uani 1 1 d .
O3 O 0.24319(8) 0.86025(8) 0.80391(7) 0.0210(3) Uani 1 1 d .
O1 O 0.59989(7) 0.87878(7) 0.87604(7) 0.0149(2) Uani 1 1 d .
N1 N 0.46899(9) 0.97962(8) 0.96671(8) 0.0119(3) Uani 1 1 d .
C44 C 0.75534(12) 0.82826(11) 0.89158(11) 0.0228(4) Uani 1 1 d .
C1 C 0.32117(11) 0.89748(10) 0.85033(10) 0.0138(3) Uani 1 1 d .
C2 C 0.31671(11) 0.92806(10) 0.92507(10) 0.0133(3) Uani 1 1 d .
C3 C 0.46676(11) 1.09112(11) 0.73629(10) 0.0168(4) Uani 1 1 d .
C4 C 0.52211(12) 1.17544(11) 0.76153(10) 0.0200(4) Uani 1 1 d .
C5 C 0.62808(12) 1.16555(13) 0.77496(12) 0.0265(4) Uani 1 1 d .
H5A H 0.6625 1.2140 0.8024 0.040 Uiso 1 1 calc R
H5B H 0.6369 1.1592 0.7229 0.040 Uiso 1 1 calc R
H5C H 0.6526 1.1171 0.8082 0.040 Uiso 1 1 calc R
C6 C 0.48332(14) 1.24643(12) 0.70233(11) 0.0270(4) Uani 1 1 d .
H6A H 0.5216 1.2954 0.7226 0.040 Uiso 1 1 calc R
H6B H 0.4172 1.2572 0.6971 0.040 Uiso 1 1 calc R
H6C H 0.4865 1.2319 0.6495 0.040 Uiso 1 1 calc R
C7 C 0.51344(13) 1.20290(11) 0.84195(11) 0.0225(4) Uani 1 1 d .
H7A H 0.5399 1.1607 0.8828 0.034 Uiso 1 1 calc R
H7B H 0.4464 1.2115 0.8349 0.034 Uiso 1 1 calc R
H7C H 0.5485 1.2540 0.8594 0.034 Uiso 1 1 calc R
C8 C 0.48154(13) 1.03988(11) 0.66398(11) 0.0221(4) Uani 1 1 d .
C9 C 0.40256(14) 0.97488(12) 0.63503(12) 0.0295(5) Uani 1 1 d .
H9A H 0.3418 1.0017 0.6066 0.044 Uiso 1 1 calc R
H9B H 0.3980 0.9450 0.6816 0.044 Uiso 1 1 calc R
H9C H 0.4177 0.9367 0.5985 0.044 Uiso 1 1 calc R
C10 C 0.48220(14) 1.08951(13) 0.59027(11) 0.0297(5) Uani 1 1 d .
H10A H 0.5369 1.1265 0.6061 0.045 Uiso 1 1 calc R
H10B H 0.4235 1.1214 0.5695 0.045 Uiso 1 1 calc R
H10C H 0.4866 1.0522 0.5483 0.045 Uiso 1 1 calc R
C11 C 0.57546(14) 0.99222(13) 0.69200(12) 0.0292(4) Uani 1 1 d .
H11A H 0.5795 0.9581 0.6477 0.044 Uiso 1 1 calc R
H11B H 0.5781 0.9575 0.7379 0.044 Uiso 1 1 calc R
H11C H 0.6288 1.0307 0.7083 0.044 Uiso 1 1 calc R
C12 C 0.35966(12) 1.10655(11) 0.72018(10) 0.0178(4) Uani 1 1 d .
C13 C 0.31967(12) 1.08741(10) 0.77833(10) 0.0173(4) Uani 1 1 d .
H13 H 0.3591 1.0659 0.8286 0.021 Uiso 1 1 calc R
C14 C 0.22349(12) 1.09897(11) 0.76465(11) 0.0219(4) Uani 1 1 d .
H14 H 0.1982 1.0854 0.8055 0.026 Uiso 1 1 calc R
C15 C 0.16435(13) 1.13011(12) 0.69182(12) 0.0285(4) Uani 1 1 d .
H15 H 0.0983 1.1368 0.6818 0.034 Uiso 1 1 calc R
C16 C 0.20295(14) 1.15126(14) 0.63405(12) 0.0323(5) Uani 1 1 d .
H16 H 0.1634 1.1733 0.5841 0.039 Uiso 1 1 calc R
C17 C 0.29894(13) 1.14058(12) 0.64851(11) 0.0264(4) Uani 1 1 d .
H17 H 0.3243 1.1569 0.6085 0.032 Uiso 1 1 calc R
C18 C 0.24558(14) 0.82868(14) 0.72801(12) 0.0323(5) Uani 1 1 d .
H18A H 0.2540 0.8739 0.6948 0.048 Uiso 1 1 calc R
H18B H 0.1858 0.8005 0.6996 0.048 Uiso 1 1 calc R
H18C H 0.2986 0.7903 0.7383 0.048 Uiso 1 1 calc R
C19 C 0.23006(11) 0.91589(10) 0.94677(10) 0.0155(3) Uani 1 1 d .
C20 C 0.23798(13) 0.88102(13) 1.01999(11) 0.0266(4) Uani 1 1 d .
H20 H 0.2983 0.8631 1.0550 0.032 Uiso 1 1 calc R
C21 C 0.15907(13) 0.87182(14) 1.04293(12) 0.0340(5) Uani 1 1 d .
H21 H 0.1657 0.8483 1.0937 0.041 Uiso 1 1 calc R
C22 C 0.07063(13) 0.89680(13) 0.99208(12) 0.0286(4) Uani 1 1 d .
H22 H 0.0165 0.8907 1.0079 0.034 Uiso 1 1 calc R
C23 C 0.06145(12) 0.93049(12) 0.91843(11) 0.0228(4) Uani 1 1 d .
H23 H 0.0008 0.9474 0.8833 0.027 Uiso 1 1 calc R
C24 C 0.14026(11) 0.93982(10) 0.89527(11) 0.0180(4) Uani 1 1 d .
H24 H 0.1332 0.9626 0.8441 0.022 Uiso 1 1 calc R
C25 C 0.65025(11) 0.80414(10) 0.88938(10) 0.0158(3) Uani 1 1 d .
C26 C 0.83428(13) 0.76674(14) 0.93290(12) 0.0342(5) Uani 1 1 d .
H26A H 0.8934 0.7839 0.9255 0.051 Uiso 1 1 calc R
H26B H 0.8160 0.7126 0.9090 0.051 Uiso 1 1 calc R
H26C H 0.8438 0.7645 0.9906 0.051 Uiso 1 1 calc R
C27 C 0.78613(14) 0.91121(14) 0.93210(14) 0.0363(5) Uani 1 1 d .
H27A H 0.7880 0.9087 0.9880 0.054 Uiso 1 1 calc R
H27B H 0.7407 0.9532 0.9030 0.054 Uiso 1 1 calc R
H27C H 0.8494 0.9249 0.9312 0.054 Uiso 1 1 calc R
C28 C 0.75413(13) 0.83835(12) 0.80484(12) 0.0274(4) Uani 1 1 d .
H28A H 0.7013 0.8741 0.7749 0.041 Uiso 1 1 calc R
H28B H 0.7461 0.7848 0.7786 0.041 Uiso 1 1 calc R
H28C H 0.8142 0.8626 0.8057 0.041 Uiso 1 1 calc R
C29 C 0.60132(12) 0.74807(11) 0.81599(10) 0.0184(4) Uani 1 1 d .
C30 C 0.51824(12) 0.77279(12) 0.75633(10) 0.0221(4) Uani 1 1 d .
H30 H 0.4917 0.8243 0.7613 0.026 Uiso 1 1 calc R
C31 C 0.47275(14) 0.72462(14) 0.68959(11) 0.0306(5) Uani 1 1 d .
H31 H 0.4161 0.7436 0.6497 0.037 Uiso 1 1 calc R
C32 C 0.50928(16) 0.64953(14) 0.68095(12) 0.0356(5) Uani 1 1 d .
H32 H 0.4778 0.6160 0.6358 0.043 Uiso 1 1 calc R
C33 C 0.59190(17) 0.62390(13) 0.73869(13) 0.0371(5) Uani 1 1 d .
H33 H 0.6183 0.5725 0.7330 0.044 Uiso 1 1 calc R
C34 C 0.63734(15) 0.67210(12) 0.80524(12) 0.0302(5) Uani 1 1 d .
H34 H 0.6944 0.6530 0.8445 0.036 Uiso 1 1 calc R
C35 C 0.63949(13) 0.76530(11) 0.96828(10) 0.0215(4) Uani 1 1 d .
C36 C 0.67603(17) 0.67727(12) 0.98747(12) 0.0363(5) Uani 1 1 d .
H36A H 0.7418 0.6741 0.9887 0.054 Uiso 1 1 calc R
H36B H 0.6362 0.6404 0.9458 0.054 Uiso 1 1 calc R
H36C H 0.6733 0.6612 1.0400 0.054 Uiso 1 1 calc R
C37 C 0.53327(13) 0.76291(12) 0.95803(11) 0.0262(4) Uani 1 1 d .
H37A H 0.5245 0.7305 1.0015 0.039 Uiso 1 1 calc R
H37B H 0.4974 0.7381 0.9060 0.039 Uiso 1 1 calc R
H37C H 0.5103 0.8186 0.9600 0.039 Uiso 1 1 calc R
C38 C 0.68844(13) 0.81762(13) 1.04303(11) 0.0276(4) Uani 1 1 d .
H38A H 0.6677 0.8745 1.0319 0.041 Uiso 1 1 calc R
H38B H 0.7574 0.8145 1.0565 0.041 Uiso 1 1 calc R
H38C H 0.6714 0.7973 1.0884 0.041 Uiso 1 1 calc R
O5 O 0.8758(2) 0.90374(19) 0.60659(16) 0.1121(11) Uani 1 1 d .
C41 C 0.7245(3) 0.8543(3) 0.5887(2) 0.124(2) Uani 1 1 d .
H41A H 0.7331 0.8145 0.5504 0.186 Uiso 1 1 calc R
H41B H 0.6570 0.8684 0.5734 0.186 Uiso 1 1 calc R
H41C H 0.7466 0.8307 0.6430 0.186 Uiso 1 1 calc R
C43 C 1.0295(4) 0.9376(3) 0.6241(4) 0.155(3) Uani 1 1 d .
H43A H 1.0575 0.9270 0.6820 0.233 Uiso 1 1 calc R
H43B H 1.0654 0.9809 0.6091 0.233 Uiso 1 1 calc R
H43C H 1.0318 0.8877 0.5942 0.233 Uiso 1 1 calc R
C40 C 0.7758(5) 0.9233(3) 0.5880(3) 0.152(3) Uani 1 1 d .
H40A H 0.7690 0.9627 0.6281 0.182 Uiso 1 1 calc R
H40B H 0.7507 0.9492 0.5342 0.182 Uiso 1 1 calc R
C42 C 0.9359(6) 0.9620(3) 0.6055(4) 0.161(3) Uani 1 1 d .
H42A H 0.9334 1.0049 0.6442 0.193 Uiso 1 1 calc R
H42B H 0.9143 0.9869 0.5511 0.193 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Fe1 O1 119.29(5) . .
O2 Fe1 O4 100.88(5) . .
O1 Fe1 O4 102.90(5) . .
O2 Fe1 N1 114.71(5) . .
O1 Fe1 N1 123.36(5) . .
O4 Fe1 N1 82.01(5) . .
C1 O4 Fe1 132.70(11) . .
N1 N2 C2 121.58(14) . .
C3 O2 Fe1 162.35(11) . .
C1 O3 C18 116.13(13) . .
C25 O1 Fe1 163.42(11) . .
N2 N1 N1 108.65(15) . 3_677
N2 N1 Fe1 135.06(11) . .
N1 N1 Fe1 116.28(13) 3_677 .
C27 C44 C26 107.50(16) . .
C27 C44 C28 105.64(17) . .
C26 C44 C28 106.76(15) . .
C27 C44 C25 111.33(14) . .
C26 C44 C25 116.00(16) . .
C28 C44 C25 109.04(14) . .
O4 C1 O3 119.61(15) . .
O4 C1 C2 125.51(15) . .
O3 C1 C2 114.86(14) . .
N2 C2 C1 122.72(15) . .
N2 C2 C19 116.49(14) . .
C1 C2 C19 120.73(14) . .
O2 C3 C12 108.07(13) . .
O2 C3 C4 104.97(13) . .
C12 C3 C4 108.46(13) . .
O2 C3 C8 105.58(13) . .
C12 C3 C8 110.85(13) . .
C4 C3 C8 118.31(14) . .
C5 C4 C7 107.46(14) . .
C5 C4 C6 108.34(15) . .
C7 C4 C6 105.99(15) . .
C5 C4 C3 111.36(15) . .
C7 C4 C3 108.10(14) . .
C6 C4 C3 115.19(14) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C11 C8 C10 105.63(15) . .
C11 C8 C9 105.69(16) . .
C10 C8 C9 108.13(15) . .
C11 C8 C3 111.77(14) . .
C10 C8 C3 116.14(15) . .
C9 C8 C3 108.91(14) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 116.58(16) . .
C13 C12 C3 120.59(15) . .
C17 C12 C3 122.83(15) . .
C14 C13 C12 121.66(16) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14 C13 120.41(17) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 118.86(17) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 120.39(18) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C17 C12 122.03(17) . .
C16 C17 H17 119.0 . .
C12 C17 H17 119.0 . .
O3 C18 H18A 109.5 . .
O3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 118.64(16) . .
C20 C19 C2 119.66(15) . .
C24 C19 C2 121.69(15) . .
C19 C20 C21 120.82(17) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 120.14(18) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 119.66(17) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 120.36(17) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 120.35(17) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
O1 C25 C29 107.47(13) . .
O1 C25 C35 106.43(13) . .
C29 C25 C35 109.56(14) . .
O1 C25 C44 104.71(13) . .
C29 C25 C44 110.02(13) . .
C35 C25 C44 118.01(13) . .
C44 C26 H26A 109.5 . .
C44 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C44 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C44 C27 H27A 109.5 . .
C44 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C44 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C44 C28 H28A 109.5 . .
C44 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C44 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C34 116.44(17) . .
C30 C29 C25 120.37(15) . .
C34 C29 C25 123.19(16) . .
C29 C30 C31 122.06(18) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C32 C31 C30 120.29(19) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C31 118.88(18) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
C32 C33 C34 120.8(2) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C33 C34 C29 121.55(19) . .
C33 C34 H34 119.2 . .
C29 C34 H34 119.2 . .
C38 C35 C36 107.76(15) . .
C38 C35 C37 106.55(15) . .
C36 C35 C37 106.12(16) . .
C38 C35 C25 111.67(15) . .
C36 C35 C25 115.61(15) . .
C37 C35 C25 108.63(14) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C42 O5 C40 119.6(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C40 O5 110.8(4) . .
C41 C40 H40A 109.5 . .
O5 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
O5 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
O5 C42 C43 115.5(4) . .
O5 C42 H42A 108.4 . .
C43 C42 H42A 108.4 . .
O5 C42 H42B 108.4 . .
C43 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.7834(11) .
Fe1 O1 1.7845(11) .
Fe1 O4 2.0024(11) .
Fe1 N1 2.0335(14) .
O4 C1 1.2492(19) .
N2 N1 1.3076(18) .
N2 C2 1.333(2) .
O2 C3 1.4184(19) .
O3 C1 1.3239(19) .
O3 C18 1.450(2) .
O1 C25 1.4132(19) .
N1 N1 1.394(3) 3_677
C44 C27 1.531(3) .
C44 C26 1.535(3) .
C44 C28 1.536(3) .
C44 C25 1.612(2) .
C1 C2 1.436(2) .
C2 C19 1.489(2) .
C3 C12 1.552(2) .
C3 C4 1.594(2) .
C3 C8 1.607(2) .
C4 C5 1.532(2) .
C4 C7 1.538(3) .
C4 C6 1.538(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C11 1.536(3) .
C8 C10 1.539(3) .
C8 C9 1.543(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.392(2) .
C12 C17 1.397(2) .
C13 C14 1.391(2) .
C13 H13 0.9500 .
C14 C15 1.385(3) .
C14 H14 0.9500 .
C15 C16 1.380(3) .
C15 H15 0.9500 .
C16 C17 1.384(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.382(2) .
C19 C24 1.397(2) .
C20 C21 1.385(3) .
C20 H20 0.9500 .
C21 C22 1.384(3) .
C21 H21 0.9500 .
C22 C23 1.376(3) .
C22 H22 0.9500 .
C23 C24 1.386(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C29 1.552(2) .
C25 C35 1.591(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.387(2) .
C29 C34 1.395(3) .
C30 C31 1.388(3) .
C30 H30 0.9500 .
C31 C32 1.376(3) .
C31 H31 0.9500 .
C32 C33 1.372(3) .
C32 H32 0.9500 .
C33 C34 1.386(3) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C38 1.534(3) .
C35 C36 1.538(3) .
C35 C37 1.540(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O5 C42 1.316(7) .
O5 C40 1.457(6) .
C41 C40 1.370(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C43 C42 1.386(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
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
O2 Fe1 O4 C1 -106.54(15) .
O1 Fe1 O4 C1 129.74(14) .
N1 Fe1 O4 C1 7.22(14) .
O1 Fe1 O2 C3 95.0(3) .
O4 Fe1 O2 C3 -16.6(4) .
N1 Fe1 O2 C3 -102.8(3) .
O2 Fe1 O1 C25 -163.2(3) .
O4 Fe1 O1 C25 -52.7(4) .
N1 Fe1 O1 C25 36.2(4) .
C2 N2 N1 N1 178.95(15) 3_677
C2 N2 N1 Fe1 0.3(2) .
O2 Fe1 N1 N2 94.32(15) .
O1 Fe1 N1 N2 -104.27(15) .
O4 Fe1 N1 N2 -4.04(15) .
O2 Fe1 N1 N1 -84.30(15) 3_677
O1 Fe1 N1 N1 77.12(15) 3_677
O4 Fe1 N1 N1 177.35(15) 3_677
Fe1 O4 C1 O3 174.91(10) .
Fe1 O4 C1 C2 -6.9(3) .
C18 O3 C1 O4 -1.6(2) .
C18 O3 C1 C2 -179.98(16) .
N1 N2 C2 C1 3.0(2) .
N1 N2 C2 C19 -179.63(14) .
O4 C1 C2 N2 0.2(3) .
O3 C1 C2 N2 178.39(14) .
O4 C1 C2 C19 -177.08(15) .
O3 C1 C2 C19 1.1(2) .
Fe1 O2 C3 C12 55.1(4) .
Fe1 O2 C3 C4 170.7(3) .
Fe1 O2 C3 C8 -63.5(4) .
O2 C3 C4 C5 67.08(17) .
C12 C3 C4 C5 -177.59(14) .
C8 C3 C4 C5 -50.29(19) .
O2 C3 C4 C7 -50.74(16) .
C12 C3 C4 C7 64.58(17) .
C8 C3 C4 C7 -168.12(14) .
O2 C3 C4 C6 -169.04(14) .
C12 C3 C4 C6 -53.71(19) .
C8 C3 C4 C6 73.59(19) .
O2 C3 C8 C11 -38.14(19) .
C12 C3 C8 C11 -154.94(15) .
C4 C3 C8 C11 78.91(19) .
O2 C3 C8 C10 -159.42(15) .
C12 C3 C8 C10 83.78(19) .
C4 C3 C8 C10 -42.4(2) .
O2 C3 C8 C9 78.27(16) .
C12 C3 C8 C9 -38.53(19) .
C4 C3 C8 C9 -164.69(14) .
O2 C3 C12 C13 13.2(2) .
C4 C3 C12 C13 -100.04(18) .
C8 C3 C12 C13 128.50(17) .
O2 C3 C12 C17 -167.49(16) .
C4 C3 C12 C17 79.2(2) .
C8 C3 C12 C17 -52.2(2) .
C17 C12 C13 C14 2.1(3) .
C3 C12 C13 C14 -178.56(16) .
C12 C13 C14 C15 0.1(3) .
C13 C14 C15 C16 -1.6(3) .
C14 C15 C16 C17 0.7(3) .
C15 C16 C17 C12 1.6(3) .
C13 C12 C17 C16 -3.0(3) .
C3 C12 C17 C16 177.69(18) .
N2 C2 C19 C20 -50.5(2) .
C1 C2 C19 C20 126.91(18) .
N2 C2 C19 C24 128.67(17) .
C1 C2 C19 C24 -53.9(2) .
C24 C19 C20 C21 -1.6(3) .
C2 C19 C20 C21 177.55(18) .
C19 C20 C21 C22 0.7(3) .
C20 C21 C22 C23 0.3(3) .
C21 C22 C23 C24 -0.3(3) .
C22 C23 C24 C19 -0.6(3) .
C20 C19 C24 C23 1.6(3) .
C2 C19 C24 C23 -177.57(16) .
Fe1 O1 C25 C29 90.5(4) .
Fe1 O1 C25 C35 -26.8(4) .
Fe1 O1 C25 C44 -152.5(3) .
C27 C44 C25 O1 36.55(19) .
C26 C44 C25 O1 159.88(14) .
C28 C44 C25 O1 -79.61(16) .
C27 C44 C25 C29 151.76(16) .
C26 C44 C25 C29 -84.90(18) .
C28 C44 C25 C29 35.60(19) .
C27 C44 C25 C35 -81.5(2) .
C26 C44 C25 C35 41.8(2) .
C28 C44 C25 C35 162.29(15) .
O1 C25 C29 C30 -5.2(2) .
C35 C25 C29 C30 110.05(17) .
C44 C25 C29 C30 -118.65(17) .
O1 C25 C29 C34 173.99(16) .
C35 C25 C29 C34 -70.8(2) .
C44 C25 C29 C34 60.5(2) .
C34 C29 C30 C31 0.3(3) .
C25 C29 C30 C31 179.59(17) .
C29 C30 C31 C32 0.4(3) .
C30 C31 C32 C33 -1.0(3) .
C31 C32 C33 C34 0.9(3) .
C32 C33 C34 C29 -0.2(3) .
C30 C29 C34 C33 -0.4(3) .
C25 C29 C34 C33 -179.66(18) .
O1 C25 C35 C38 -65.20(17) .
C29 C25 C35 C38 178.89(14) .
C44 C25 C35 C38 51.97(19) .
O1 C25 C35 C36 171.13(15) .
C29 C25 C35 C36 55.2(2) .
C44 C25 C35 C36 -71.7(2) .
O1 C25 C35 C37 52.01(17) .
C29 C25 C35 C37 -63.89(17) .
C44 C25 C35 C37 169.19(14) .
C42 O5 C40 C41 177.3(5) .
C40 O5 C42 C43 179.9(5) .
