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#$Date: 2024-09-06 03:44:57 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716543.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_7716543
loop_
_publ_author_name
'Harland, Jill B.'
'LaLonde, Ashley B.'
'Thomas, Diamond J.'
'Castella, Daniel G.'
'Kampf, Jeff W.'
'Zeller, Matthias'
'Alp, E. Ercan'
'Hu, Michael Y.'
'Zhao, Jiyong'
'Lehnert, Nicolai'
_publ_section_title
;
 Vibrational properties of heme-nitrosoalkane complexes in comparison with
 those of their HNO analogs, and reactivity studies towards nitric oxide
 and Lewis acids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13906
_journal_page_last               13924
_journal_paper_doi               10.1039/d4dt01632g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H43 Fe N5 O2'
_chemical_formula_sum            'C51 H43 Fe N6 O'
_chemical_formula_weight         811.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-18
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.719(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4128(9)
_cell_length_b                   15.7751(10)
_cell_length_c                   18.9793(13)
_cell_measurement_reflns_used    56915
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.30
_cell_volume                     4002.2(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85.15
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            103181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         4.335
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0612
_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)+(0.0821P)²+8.9125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7093
_reflns_number_total             7302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           abm3295
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_database_code               7716543
_shelx_shelxl_version_number     2019/3
_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_max   0.686
_shelx_estimated_absorpt_t_min   0.496
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O2, O2A}
3. Rigid bond restraints
 O2, C48, C49, C50, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A, C48A, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O2 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) = Uanis(O2A)
5. Same fragment restrains
{O2, C51, C50, C49, C48} sigma for 1-2: 0.02, 1-3: 0.04
{O2A, C48A, C49A, C50A, C51A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C48, C49, C50, C51}
6. Others
 Sof(O2A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(O2)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C45(H45)
7.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C48A(H48C,
 H48D), C49A(H49C,H49D), C50A(H50C,H50D), C51A(H51C,H51D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
7.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.25988(3) 0.54208(3) 0.23844(2) 0.01649(15) Uani 1 1 d . . . . .
O1 O 0.2459(2) 0.46265(17) 0.11294(14) 0.0409(6) Uani 1 1 d . . . . .
N6 N 0.16790(17) 0.49070(15) 0.30534(12) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.34935(18) 0.44163(16) 0.25126(13) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.35569(17) 0.59700(15) 0.17815(13) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.17170(18) 0.64453(15) 0.22868(12) 0.0183(5) Uani 1 1 d . . . . .
N5 N 0.19735(19) 0.49261(16) 0.15795(13) 0.0239(6) Uani 1 1 d . . . . .
C52 C 0.1821(2) 0.41691(18) 0.34340(15) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.2615(2) 0.36086(19) 0.33888(16) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.3360(2) 0.37116(19) 0.29228(15) 0.0203(6) Uani 1 1 d . . . . .
C4 C 0.4098(2) 0.30822(19) 0.28067(16) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.415674 0.253891 0.302208 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4693(2) 0.34049(19) 0.23343(16) 0.0229(6) Uani 1 1 d . . . . .
H5 H 0.524429 0.312957 0.214917 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4333(2) 0.42470(19) 0.21635(15) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.4800(2) 0.48157(19) 0.17389(15) 0.0193(6) Uani 1 1 d . . . . .
C8 C 0.4434(2) 0.56245(19) 0.15736(15) 0.0194(6) Uani 1 1 d . . . . .
C9 C 0.4913(2) 0.62179(19) 0.11363(15) 0.0209(6) Uani 1 1 d . . . . .
H9 H 0.553747 0.614244 0.094176 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4313(2) 0.68999(18) 0.10537(15) 0.0206(6) Uani 1 1 d . . . . .
H10 H 0.442772 0.738954 0.078027 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3470(2) 0.67517(18) 0.14545(15) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.2666(2) 0.73104(18) 0.14900(15) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.1860(2) 0.71648(18) 0.18930(15) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.1051(2) 0.77531(19) 0.19599(16) 0.0232(6) Uani 1 1 d . . . . .
H14 H 0.097989 0.829625 0.174562 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0417(2) 0.73892(19) 0.23827(16) 0.0235(6) Uani 1 1 d . . . . .
H15 H -0.018841 0.762664 0.252032 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0825(2) 0.65733(18) 0.25879(15) 0.0197(6) Uani 1 1 d . . . . .
C17 C 0.0378(2) 0.60106(18) 0.30326(15) 0.0187(6) Uani 1 1 d . . . . .
C18 C 0.0795(2) 0.52448(19) 0.32584(15) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.0379(2) 0.46995(19) 0.37666(16) 0.0217(6) Uani 1 1 d . . . . .
H19 H -0.023218 0.478206 0.397654 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1023(2) 0.40485(19) 0.38883(16) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.096173 0.359605 0.421229 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2708(2) 0.28668(19) 0.38835(17) 0.0249(7) Uani 1 1 d . . . . .
C22 C 0.2075(3) 0.2173(2) 0.3814(2) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.155533 0.215793 0.344245 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2198(3) 0.1493(2) 0.4286(3) 0.0480(11) Uani 1 1 d . . . . .
H23 H 0.177008 0.101345 0.422723 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2931(3) 0.1513(2) 0.4835(2) 0.0428(10) Uani 1 1 d . . . . .
H24 H 0.300562 0.105239 0.515734 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3554(3) 0.2200(2) 0.49167(18) 0.0357(8) Uani 1 1 d . . . . .
H25 H 0.406148 0.221507 0.529645 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3447(3) 0.2876(2) 0.44451(16) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.388307 0.334984 0.450657 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5760(2) 0.45513(18) 0.14480(16) 0.0202(6) Uani 1 1 d . . . . .
C28 C 0.6630(2) 0.4439(2) 0.18953(17) 0.0280(7) Uani 1 1 d . . . . .
H28 H 0.661507 0.453507 0.238853 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7517(2) 0.4191(2) 0.16285(18) 0.0335(8) Uani 1 1 d . . . . .
H29 H 0.809860 0.410260 0.194001 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7554(2) 0.4070(2) 0.09079(18) 0.0304(7) Uani 1 1 d . . . . .
H30 H 0.816469 0.391035 0.072435 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6702(2) 0.4184(2) 0.04563(17) 0.0257(7) Uani 1 1 d . . . . .
H31 H 0.672664 0.410598 -0.003827 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5810(2) 0.44106(19) 0.07274(16) 0.0210(6) Uani 1 1 d . . . . .
H32 H 0.522254 0.447126 0.041578 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2640(2) 0.81112(18) 0.10585(16) 0.0213(6) Uani 1 1 d . . . . .
C34 C 0.3353(3) 0.8750(2) 0.11896(17) 0.0275(7) Uani 1 1 d . . . . .
H34 H 0.388606 0.866997 0.154469 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3289(3) 0.9500(2) 0.0806(2) 0.0347(8) Uani 1 1 d . . . . .
H35 H 0.377795 0.992933 0.090145 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2517(3) 0.9627(2) 0.0286(2) 0.0350(8) Uani 1 1 d . . . . .
H36 H 0.247509 1.014215 0.002543 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1808(3) 0.9000(2) 0.01470(19) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.127534 0.908460 -0.020819 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1872(2) 0.8248(2) 0.05261(17) 0.0286(7) Uani 1 1 d . . . . .
H38 H 0.138676 0.781785 0.042248 0.034 Uiso 1 1 calc R U . . .
C39 C -0.0622(2) 0.62517(18) 0.32679(16) 0.0212(6) Uani 1 1 d . . . . .
C40 C -0.0711(3) 0.6679(2) 0.38978(18) 0.0340(8) Uani 1 1 d . . . . .
H40 H -0.012753 0.680182 0.419859 0.041 Uiso 1 1 calc R U . . .
C41 C -0.1636(3) 0.6930(2) 0.40952(19) 0.0364(8) Uani 1 1 d . . . . .
H41 H -0.168606 0.721628 0.453121 0.044 Uiso 1 1 calc R U . . .
C42 C -0.2487(3) 0.6763(2) 0.3657(2) 0.0347(8) Uani 1 1 d . . . . .
H42 H -0.312154 0.695011 0.378328 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2414(3) 0.6324(3) 0.3035(2) 0.0448(10) Uani 1 1 d . . . . .
H43 H -0.299841 0.620198 0.273559 0.054 Uiso 1 1 calc R U . . .
C44 C -0.1482(3) 0.6061(2) 0.2847(2) 0.0365(8) Uani 1 1 d . . . . .
H44 H -0.143697 0.574574 0.242419 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0880(3) 0.4918(3) 0.1435(2) 0.0432(9) Uani 1 1 d . . . . .
H45 H 0.056755 0.512991 0.186146 0.052 Uiso 1 1 calc R U . . .
C46 C 0.0590(4) 0.5488(3) 0.0828(3) 0.0701(17) Uani 1 1 d . . . . .
H46A H 0.073147 0.607714 0.096602 0.105 Uiso 1 1 calc R U . . .
H46B H -0.012593 0.542397 0.068905 0.105 Uiso 1 1 calc R U . . .
H46C H 0.097408 0.533861 0.042788 0.105 Uiso 1 1 calc R U . . .
C47 C 0.0557(4) 0.4016(3) 0.1296(3) 0.0584(12) Uani 1 1 d . . . . .
H47A H -0.016584 0.396845 0.133228 0.088 Uiso 1 1 calc R U . . .
H47B H 0.091046 0.364283 0.164606 0.088 Uiso 1 1 calc R U . . .
H47C H 0.071464 0.384951 0.082076 0.088 Uiso 1 1 calc R U . . .
O2 O 0.33714(16) 0.59730(16) 0.32694(12) 0.0321(5) Uani 0.791(9) 1 d D U P A 1
C48 C 0.3049(5) 0.6732(4) 0.3638(4) 0.0436(18) Uani 0.791(9) 1 d D U P A 1
H48A H 0.240087 0.662509 0.383743 0.052 Uiso 0.791(9) 1 calc R U P A 1
H48B H 0.296407 0.721461 0.330527 0.052 Uiso 0.791(9) 1 calc R U P A 1
C49 C 0.3838(5) 0.6932(5) 0.4219(4) 0.0421(15) Uani 0.791(9) 1 d D U P A 1
H49A H 0.355996 0.691248 0.468598 0.050 Uiso 0.791(9) 1 calc R U P A 1
H49B H 0.412701 0.750109 0.415147 0.050 Uiso 0.791(9) 1 calc R U P A 1
C50 C 0.4642(4) 0.6224(3) 0.4157(3) 0.0394(13) Uani 0.791(9) 1 d D U P A 1
H50A H 0.532694 0.645061 0.425753 0.047 Uiso 0.791(9) 1 calc R U P A 1
H50B H 0.453828 0.574739 0.448177 0.047 Uiso 0.791(9) 1 calc R U P A 1
C51 C 0.4458(3) 0.5957(4) 0.3399(3) 0.0344(12) Uani 0.791(9) 1 d D U P A 1
H51A H 0.477333 0.635739 0.308290 0.041 Uiso 0.791(9) 1 calc R U P A 1
H51B H 0.472310 0.538097 0.332744 0.041 Uiso 0.791(9) 1 calc R U P A 1
O2A O 0.33714(16) 0.59730(16) 0.32694(12) 0.0321(5) Uani 0.209(9) 1 d D U P A 2
C48A C 0.3192(18) 0.6826(13) 0.3509(17) 0.041(3) Uani 0.209(9) 1 d D U P A 2
H48C H 0.251163 0.688281 0.366935 0.049 Uiso 0.209(9) 1 calc R U P A 2
H48D H 0.327809 0.724559 0.313075 0.049 Uiso 0.209(9) 1 calc R U P A 2
C49A C 0.3994(19) 0.694(2) 0.4126(17) 0.051(4) Uani 0.209(9) 1 d D U P A 2
H49C H 0.385443 0.660963 0.455159 0.061 Uiso 0.209(9) 1 calc R U P A 2
H49D H 0.413203 0.753853 0.424881 0.061 Uiso 0.209(9) 1 calc R U P A 2
C50A C 0.4842(10) 0.6510(12) 0.3681(14) 0.058(4) Uani 0.209(9) 1 d D U P A 2
H50C H 0.489552 0.677907 0.321417 0.070 Uiso 0.209(9) 1 calc R U P A 2
H50D H 0.550624 0.647932 0.394839 0.070 Uiso 0.209(9) 1 calc R U P A 2
C51A C 0.4294(12) 0.5657(10) 0.3633(14) 0.045(3) Uani 0.209(9) 1 d D U P A 2
H51C H 0.463350 0.523560 0.334903 0.055 Uiso 0.209(9) 1 calc R U P A 2
H51D H 0.419145 0.541869 0.410454 0.055 Uiso 0.209(9) 1 calc R U P A 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'
Fe Fe -1.1336 3.1974 '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'
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
_geom_angle_publ_flag
N6 Fe1 O2 87.13(10) . . ?
N6 Fe1 O2A 87.13(10) . . ?
N2 Fe1 N6 89.83(10) . . ?
N2 Fe1 N4 178.11(10) . . ?
N2 Fe1 O2 88.83(10) . . ?
N2 Fe1 O2A 88.83(10) . . ?
N3 Fe1 N6 175.96(10) . . ?
N3 Fe1 N2 90.31(10) . . ?
N3 Fe1 N4 89.99(10) . . ?
N3 Fe1 O2 88.84(10) . . ?
N3 Fe1 O2A 88.84(10) . . ?
N4 Fe1 N6 89.73(10) . . ?
N4 Fe1 O2 89.31(9) . . ?
N4 Fe1 O2A 89.31(9) . . ?
N5 Fe1 N6 95.23(10) . . ?
N5 Fe1 N2 89.60(10) . . ?
N5 Fe1 N3 88.81(10) . . ?
N5 Fe1 N4 92.28(10) . . ?
N5 Fe1 O2 177.16(10) . . ?
N5 Fe1 O2A 177.16(10) . . ?
C52 N6 Fe1 127.35(19) . . ?
C52 N6 C18 105.3(2) . . ?
C18 N6 Fe1 127.3(2) . . ?
C3 N2 Fe1 127.33(19) . . ?
C3 N2 C6 105.4(2) . . ?
C6 N2 Fe1 127.1(2) . . ?
C8 N3 Fe1 126.71(19) . . ?
C11 N3 Fe1 127.79(19) . . ?
C11 N3 C8 105.4(2) . . ?
C13 N4 Fe1 127.33(19) . . ?
C13 N4 C16 105.5(2) . . ?
C16 N4 Fe1 127.2(2) . . ?
O1 N5 Fe1 120.8(2) . . ?
O1 N5 C45 116.8(3) . . ?
C45 N5 Fe1 122.3(2) . . ?
N6 C52 C2 125.4(3) . . ?
N6 C52 C20 110.4(2) . . ?
C2 C52 C20 124.2(3) . . ?
C52 C2 C3 123.7(3) . . ?
C52 C2 C21 118.8(3) . . ?
C3 C2 C21 117.4(3) . . ?
N2 C3 C2 125.8(3) . . ?
N2 C3 C4 110.4(3) . . ?
C2 C3 C4 123.8(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 C3 107.2(3) . . ?
C5 C4 H4 126.4 . . ?
C4 C5 H5 126.5 . . ?
C4 C5 C6 107.0(3) . . ?
C6 C5 H5 126.5 . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 C7 125.4(3) . . ?
C7 C6 C5 124.6(3) . . ?
C6 C7 C8 123.7(3) . . ?
C6 C7 C27 118.4(3) . . ?
C8 C7 C27 117.9(3) . . ?
N3 C8 C7 126.0(3) . . ?
N3 C8 C9 109.8(3) . . ?
C7 C8 C9 124.1(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.3(3) . . ?
C10 C9 H9 126.4 . . ?
C9 C10 H10 126.3 . . ?
C9 C10 C11 107.4(3) . . ?
C11 C10 H10 126.3 . . ?
N3 C11 C10 110.0(2) . . ?
N3 C11 C12 125.3(3) . . ?
C12 C11 C10 124.6(3) . . ?
C11 C12 C33 119.1(3) . . ?
C13 C12 C11 124.0(3) . . ?
C13 C12 C33 117.0(3) . . ?
N4 C13 C12 125.5(3) . . ?
N4 C13 C14 110.1(2) . . ?
C12 C13 C14 124.4(3) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 C13 107.2(3) . . ?
C15 C14 H14 126.4 . . ?
C14 C15 H15 126.3 . . ?
C14 C15 C16 107.3(3) . . ?
C16 C15 H15 126.3 . . ?
N4 C16 C15 110.0(3) . . ?
N4 C16 C17 126.0(3) . . ?
C17 C16 C15 124.1(3) . . ?
C16 C17 C39 117.3(3) . . ?
C18 C17 C16 124.1(3) . . ?
C18 C17 C39 118.6(3) . . ?
N6 C18 C19 110.3(3) . . ?
C17 C18 N6 125.6(3) . . ?
C17 C18 C19 124.1(3) . . ?
C18 C19 H19 126.5 . . ?
C20 C19 C18 107.0(3) . . ?
C20 C19 H19 126.5 . . ?
C52 C20 H20 126.5 . . ?
C19 C20 C52 107.1(3) . . ?
C19 C20 H20 126.5 . . ?
C22 C21 C2 122.6(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C2 119.2(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C7 120.7(3) . . ?
C32 C27 C7 121.2(3) . . ?
C32 C27 C28 118.1(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C12 121.6(3) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 C12 120.3(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C17 121.6(3) . . ?
C44 C39 C17 119.9(3) . . ?
C44 C39 C40 118.5(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.8(3) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
N5 C45 H45 108.9 . . ?
N5 C45 C46 109.4(4) . . ?
N5 C45 C47 108.1(3) . . ?
C46 C45 H45 108.9 . . ?
C46 C45 C47 112.5(4) . . ?
C47 C45 H45 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O2 Fe1 125.2(3) . . ?
C51 O2 Fe1 123.5(2) . . ?
C51 O2 C48 105.2(4) . . ?
O2 C48 H48A 110.2 . . ?
O2 C48 H48B 110.2 . . ?
O2 C48 C49 107.7(4) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C48 C49 C50 104.1(4) . . ?
H49A C49 H49B 108.9 . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 C49 102.3(4) . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
O2 C51 C50 103.9(4) . . ?
O2 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C48A O2A Fe1 123.8(10) . . ?
C48A O2A C51A 109.0(11) . . ?
C51A O2A Fe1 125.8(8) . . ?
O2A C48A H48C 111.2 . . ?
O2A C48A H48D 111.2 . . ?
O2A C48A C49A 102.9(13) . . ?
H48C C48A H48D 109.1 . . ?
C49A C48A H48C 111.2 . . ?
C49A C48A H48D 111.2 . . ?
C48A C49A H49C 113.3 . . ?
C48A C49A H49D 113.3 . . ?
C48A C49A C50A 91.8(14) . . ?
H49C C49A H49D 110.6 . . ?
C50A C49A H49C 113.3 . . ?
C50A C49A H49D 113.3 . . ?
C49A C50A H50C 113.2 . . ?
C49A C50A H50D 113.2 . . ?
H50C C50A H50D 110.6 . . ?
C51A C50A C49A 92.5(14) . . ?
C51A C50A H50C 113.2 . . ?
C51A C50A H50D 113.2 . . ?
O2A C51A C50A 96.4(11) . . ?
O2A C51A H51C 112.5 . . ?
O2A C51A H51D 112.5 . . ?
C50A C51A H51C 112.5 . . ?
C50A C51A H51D 112.5 . . ?
H51C C51A H51D 110.0 . . ?
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 N6 2.012(2) . ?
Fe1 N2 1.991(2) . ?
Fe1 N3 1.988(2) . ?
Fe1 N4 2.002(2) . ?
Fe1 N5 1.853(3) . ?
Fe1 O2 2.090(2) . ?
Fe1 O2A 2.090(2) . ?
O1 N5 1.212(4) . ?
N6 C52 1.375(4) . ?
N6 C18 1.384(4) . ?
N2 C3 1.377(4) . ?
N2 C6 1.378(4) . ?
N3 C8 1.384(4) . ?
N3 C11 1.381(4) . ?
N4 C13 1.381(4) . ?
N4 C16 1.382(4) . ?
N5 C45 1.469(4) . ?
C52 C2 1.392(4) . ?
C52 C20 1.442(4) . ?
C2 C3 1.397(4) . ?
C2 C21 1.499(4) . ?
C3 C4 1.432(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.348(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.441(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.393(4) . ?
C7 C27 1.501(4) . ?
C8 C9 1.437(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.345(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.434(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.394(4) . ?
C12 C33 1.504(4) . ?
C13 C14 1.440(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.345(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.440(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.384(4) . ?
C17 C39 1.497(4) . ?
C18 C19 1.439(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.349(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 C26 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(4) . ?
C27 C32 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 C38 1.399(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 C44 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.488(7) . ?
C45 C47 1.503(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O2 C48 1.470(6) . ?
O2 C51 1.458(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.564(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.499(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O2A C48A 1.447(14) . ?
O2A C51A 1.455(13) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.533(15) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.619(19) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.532(15) . ?
C51A H51C 0.9900 . ?
C51A H51D 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 C52 C2 -4.3(4) . . . . ?
Fe1 N6 C52 C20 176.15(19) . . . . ?
Fe1 N6 C18 C17 0.2(4) . . . . ?
Fe1 N6 C18 C19 -177.60(19) . . . . ?
Fe1 N2 C3 C2 -7.2(4) . . . . ?
Fe1 N2 C3 C4 172.7(2) . . . . ?
Fe1 N2 C6 C5 -172.1(2) . . . . ?
Fe1 N2 C6 C7 11.1(4) . . . . ?
Fe1 N3 C8 C7 1.3(4) . . . . ?
Fe1 N3 C8 C9 179.59(19) . . . . ?
Fe1 N3 C11 C10 -178.50(19) . . . . ?
Fe1 N3 C11 C12 -0.2(4) . . . . ?
Fe1 N4 C13 C12 -0.6(4) . . . . ?
Fe1 N4 C13 C14 179.65(19) . . . . ?
Fe1 N4 C16 C15 -179.41(19) . . . . ?
Fe1 N4 C16 C17 1.3(4) . . . . ?
Fe1 N5 C45 C46 110.4(3) . . . . ?
Fe1 N5 C45 C47 -126.8(3) . . . . ?
Fe1 O2 C48 C49 -177.5(4) . . . . ?
Fe1 O2 C51 C50 -166.4(3) . . . . ?
Fe1 O2A C48A C49A -175.7(16) . . . . ?
Fe1 O2A C51A C50A 133.2(11) . . . . ?
O1 N5 C45 C46 -66.3(4) . . . . ?
O1 N5 C45 C47 56.6(4) . . . . ?
N6 Fe1 N5 O1 -137.8(2) . . . . ?
N6 Fe1 N5 C45 45.6(3) . . . . ?
N6 C52 C2 C3 -2.6(5) . . . . ?
N6 C52 C2 C21 175.1(3) . . . . ?
N6 C52 C20 C19 1.9(3) . . . . ?
N6 C18 C19 C20 2.0(3) . . . . ?
N2 Fe1 N5 O1 -48.0(3) . . . . ?
N2 Fe1 N5 C45 135.4(3) . . . . ?
N2 C3 C4 C5 0.9(4) . . . . ?
N2 C6 C7 C8 -4.4(5) . . . . ?
N2 C6 C7 C27 174.8(3) . . . . ?
N3 Fe1 N5 O1 42.3(2) . . . . ?
N3 Fe1 N5 C45 -134.3(3) . . . . ?
N3 C8 C9 C10 -2.6(3) . . . . ?
N3 C11 C12 C13 3.2(5) . . . . ?
N3 C11 C12 C33 -175.3(3) . . . . ?
N4 Fe1 N5 O1 132.2(2) . . . . ?
N4 Fe1 N5 C45 -44.3(3) . . . . ?
N4 C13 C14 C15 -0.8(3) . . . . ?
N4 C16 C17 C18 2.6(5) . . . . ?
N4 C16 C17 C39 -176.5(3) . . . . ?
C52 N6 C18 C17 177.0(3) . . . . ?
C52 N6 C18 C19 -0.8(3) . . . . ?
C52 C2 C3 N2 8.6(5) . . . . ?
C52 C2 C3 C4 -171.2(3) . . . . ?
C52 C2 C21 C22 72.9(4) . . . . ?
C52 C2 C21 C26 -106.0(3) . . . . ?
C2 C52 C20 C19 -177.6(3) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C2 C21 C22 C23 179.5(3) . . . . ?
C2 C21 C26 C25 179.8(3) . . . . ?
C3 N2 C6 C5 3.0(3) . . . . ?
C3 N2 C6 C7 -173.8(3) . . . . ?
C3 C2 C21 C22 -109.3(4) . . . . ?
C3 C2 C21 C26 71.8(4) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 174.3(3) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C5 C6 C7 C27 -1.5(4) . . . . ?
C6 N2 C3 C2 177.7(3) . . . . ?
C6 N2 C3 C4 -2.4(3) . . . . ?
C6 C7 C8 N3 -2.1(5) . . . . ?
C6 C7 C8 C9 179.9(3) . . . . ?
C6 C7 C27 C28 -68.1(4) . . . . ?
C6 C7 C27 C32 111.9(3) . . . . ?
C7 C8 C9 C10 175.7(3) . . . . ?
C7 C27 C28 C29 179.6(3) . . . . ?
C7 C27 C32 C31 178.6(3) . . . . ?
C8 N3 C11 C10 -1.4(3) . . . . ?
C8 N3 C11 C12 177.0(3) . . . . ?
C8 C7 C27 C28 111.2(3) . . . . ?
C8 C7 C27 C32 -68.8(4) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C9 C10 C11 N3 -0.2(3) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C13 -178.7(3) . . . . ?
C10 C11 C12 C33 2.8(4) . . . . ?
C11 N3 C8 C7 -175.8(3) . . . . ?
C11 N3 C8 C9 2.4(3) . . . . ?
C11 C12 C13 N4 -2.8(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C11 C12 C33 C34 -65.3(4) . . . . ?
C11 C12 C33 C38 116.9(3) . . . . ?
C12 C13 C14 C15 179.4(3) . . . . ?
C12 C33 C34 C35 -177.0(3) . . . . ?
C12 C33 C38 C37 176.7(3) . . . . ?
C13 N4 C16 C15 -0.6(3) . . . . ?
C13 N4 C16 C17 -179.9(3) . . . . ?
C13 C12 C33 C34 116.1(3) . . . . ?
C13 C12 C33 C38 -61.6(4) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 N4 0.2(3) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 -176.6(3) . . . . ?
C15 C16 C17 C39 4.3(4) . . . . ?
C16 N4 C13 C12 -179.4(3) . . . . ?
C16 N4 C13 C14 0.9(3) . . . . ?
C16 C17 C18 N6 -3.4(5) . . . . ?
C16 C17 C18 C19 174.2(3) . . . . ?
C16 C17 C39 C40 -93.3(4) . . . . ?
C16 C17 C39 C44 85.6(4) . . . . ?
C17 C18 C19 C20 -175.8(3) . . . . ?
C17 C39 C40 C41 177.3(3) . . . . ?
C17 C39 C44 C43 -176.1(4) . . . . ?
C18 N6 C52 C2 178.9(3) . . . . ?
C18 N6 C52 C20 -0.6(3) . . . . ?
C18 C17 C39 C40 87.6(4) . . . . ?
C18 C17 C39 C44 -93.6(4) . . . . ?
C18 C19 C20 C52 -2.3(3) . . . . ?
C20 C52 C2 C3 176.9(3) . . . . ?
C20 C52 C2 C21 -5.5(5) . . . . ?
C21 C2 C3 N2 -169.0(3) . . . . ?
C21 C2 C3 C4 11.1(4) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C27 C7 C8 N3 178.7(3) . . . . ?
C27 C7 C8 C9 0.7(4) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C28 C27 C32 C31 -1.4(5) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C27 1.8(5) . . . . ?
C32 C27 C28 C29 -0.4(5) . . . . ?
C33 C12 C13 N4 175.7(3) . . . . ?
C33 C12 C13 C14 -4.5(4) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C33 C38 C37 -1.1(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C36 C37 C38 C33 0.9(5) . . . . ?
C38 C33 C34 C35 0.7(5) . . . . ?
C39 C17 C18 N6 175.7(3) . . . . ?
C39 C17 C18 C19 -6.8(4) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C39 C44 C43 2.8(6) . . . . ?
C40 C41 C42 C43 2.0(6) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C42 C43 C44 C39 -1.6(7) . . . . ?
C44 C39 C40 C41 -1.6(5) . . . . ?
O2 C48 C49 C50 -0.2(7) . . . . ?
C48 O2 C51 C50 40.0(5) . . . . ?
C48 C49 C50 C51 23.7(7) . . . . ?
C49 C50 C51 O2 -39.0(6) . . . . ?
C51 O2 C48 C49 -24.4(6) . . . . ?
O2A C48A C49A C50A 44(2) . . . . ?
C48A O2A C51A C50A -34(2) . . . . ?
C48A C49A C50A C51A -63(2) . . . . ?
C49A C50A C51A O2A 59.3(19) . . . . ?
C51A O2A C48A C49A -8(3) . . . . ?
