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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/7/71/65/7716541.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_7716541
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
'C114 H107.91 Fe N6 O9.04, 0.699(C6 H14), 0.334(C H2 Cl2)'
_chemical_formula_sum            'C118.53 H118.37 Cl0.67 Fe N6 O9.04'
_chemical_formula_weight         1851.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                113.0869(14)
_cell_angle_beta                 111.5479(12)
_cell_angle_gamma                91.5369(13)
_cell_formula_units_Z            1
_cell_length_a                   12.6436(4)
_cell_length_b                   14.3552(4)
_cell_length_c                   16.4422(5)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.4660
_cell_measurement_theta_min      3.2052
_cell_volume                     2501.99(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25304
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.058
_diffrn_reflns_theta_min         3.205
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5494
_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            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       rod
_exptl_crystal_F_000             981.2
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0613P)²+0.8079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9184
_reflns_number_total             9876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01632g2.cif
_cod_data_source_block           FeBiPrNO_B2pin2_0m
_cod_depositor_comments
'Adding full bibliography for 7716540--7716544.cif.'
_cod_original_cell_volume        2501.99(13)
_cod_database_code               7716541
_shelx_shelxl_version_number     2018/3
_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_min   0.501
_shelx_estimated_absorpt_t_max   0.780
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.500000 0.500000 0.500000 0.01836(10) Uani 1 2 d S . P A .
O5 O 0.4200(2) 0.64059(16) 0.42644(16) 0.0301(8) Uani 0.522(6) 1 d . . P A 1
N3 N 0.44796(13) 0.55638(10) 0.40418(10) 0.0284(3) Uani 1 1 d . . . . .
H3A H 0.373346 0.562853 0.394112 0.043 Uiso 0.478(6) 1 calc R U P A 2
H3B H 0.490492 0.621667 0.433529 0.043 Uiso 0.478(6) 1 calc R U P A 2
C55 C 0.44973(17) 0.50662(14) 0.30612(12) 0.0324(4) Uani 1 1 d . . . . .
H55 H 0.470825 0.437597 0.296460 0.039 Uiso 1 1 calc R U . . .
C56 C 0.3297(2) 0.4895(2) 0.23005(17) 0.0691(8) Uani 1 1 d . . . . .
H56A H 0.329652 0.454834 0.165468 0.104 Uiso 1 1 calc R U . . .
H56B H 0.306652 0.556180 0.238866 0.104 Uiso 1 1 calc R U . . .
H56C H 0.274690 0.446179 0.236363 0.104 Uiso 1 1 calc R U . . .
C57 C 0.5433(2) 0.5721(2) 0.3040(2) 0.0613(7) Uani 1 1 d . . . . .
H57A H 0.548260 0.538565 0.241288 0.092 Uiso 1 1 calc R U . . .
H57B H 0.617933 0.580077 0.356059 0.092 Uiso 1 1 calc R U . . .
H57C H 0.524329 0.640330 0.313432 0.092 Uiso 1 1 calc R U . . .
O1 O 0.14065(10) 0.28088(9) 0.50370(9) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.06054(10) 0.33581(11) 0.22328(9) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.37252(12) 0.87543(9) 0.61094(9) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.42915(13) 0.72077(9) 0.82327(9) 0.0377(3) Uani 1 1 d . . . . .
N1 N 0.41307(10) 0.35869(9) 0.39831(9) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.35837(11) 0.53086(9) 0.52542(9) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.45498(13) 0.28260(11) 0.34372(11) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.36390(14) 0.19262(12) 0.27703(12) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.370535 0.129886 0.231315 0.031 Uiso 1 1 calc R U . . .
C3 C 0.26774(14) 0.21426(11) 0.29174(12) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.193580 0.169811 0.258152 0.031 Uiso 1 1 calc R U . . .
C4 C 0.29856(13) 0.31785(11) 0.36826(11) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.22228(13) 0.36647(11) 0.40568(11) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.25179(13) 0.46599(11) 0.47994(11) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.17317(14) 0.51600(12) 0.51918(12) 0.0247(3) Uani 1 1 d . . . . .
H7 H 0.094855 0.487049 0.500586 0.030 Uiso 1 1 calc R U . . .
C8 C 0.23146(13) 0.61176(12) 0.58736(12) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.202035 0.662999 0.625845 0.029 Uiso 1 1 calc R U . . .
C9 C 0.34636(13) 0.62145(11) 0.59067(11) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.43268(13) 0.70962(11) 0.65158(11) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.10146(13) 0.30614(11) 0.36267(11) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.06406(14) 0.25967(12) 0.41032(12) 0.0245(3) Uani 1 1 d . . . . .
C13 C -0.04331(15) 0.19324(12) 0.36499(13) 0.0298(4) Uani 1 1 d . . . . .
H13 H -0.066679 0.161156 0.398073 0.036 Uiso 1 1 calc R U . . .
C14 C -0.11559(15) 0.17451(13) 0.27109(13) 0.0325(4) Uani 1 1 d . . . . .
H14 H -0.187844 0.127466 0.239012 0.039 Uiso 1 1 calc R U . . .
C15 C -0.08430(15) 0.22305(14) 0.22359(13) 0.0335(4) Uani 1 1 d . . . . .
H15 H -0.135620 0.211708 0.160033 0.040 Uiso 1 1 calc R U . . .
C16 C 0.02321(14) 0.28881(13) 0.26966(12) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.09180(15) 0.26079(13) 0.56043(12) 0.0299(4) Uani 1 1 d . . . . .
C18 C 0.01110(16) 0.31607(14) 0.58460(13) 0.0330(4) Uani 1 1 d . . . . .
H18 H -0.009404 0.368952 0.564200 0.040 Uiso 1 1 calc R U . . .
C19 C -0.03966(16) 0.29420(14) 0.63851(14) 0.0351(4) Uani 1 1 d . . . . .
C20 C -0.00627(17) 0.21633(15) 0.66777(14) 0.0385(4) Uani 1 1 d . . . . .
H20 H -0.039878 0.200892 0.705201 0.046 Uiso 1 1 calc R U . . .
C21 C 0.07438(17) 0.16111(15) 0.64373(15) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.12506(16) 0.18468(14) 0.59000(14) 0.0344(4) Uani 1 1 d . . . . .
H22 H 0.181793 0.148709 0.573981 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1316(2) 0.35021(18) 0.66116(18) 0.0484(5) Uani 1 1 d . . . . .
H23A H -0.122926 0.416844 0.658447 0.073 Uiso 1 1 calc R U . . .
H23B H -0.123192 0.361812 0.726267 0.073 Uiso 1 1 calc R U . . .
H23C H -0.208566 0.308416 0.613509 0.073 Uiso 1 1 calc R U . . .
C24 C 0.1037(2) 0.0722(2) 0.6698(2) 0.0593(6) Uani 1 1 d . . . . .
H24A H 0.169485 0.049186 0.655073 0.089 Uiso 0.43(3) 1 calc R U P . .
H24B H 0.036353 0.014913 0.632112 0.089 Uiso 0.43(3) 1 calc R U P . .
H24C H 0.124177 0.094946 0.739164 0.089 Uiso 0.43(3) 1 calc R U P . .
H24D H 0.050526 0.056844 0.695827 0.089 Uiso 0.57(3) 1 calc R U P . .
H24E H 0.183657 0.091117 0.718787 0.089 Uiso 0.57(3) 1 calc R U P . .
H24F H 0.095833 0.011084 0.611736 0.089 Uiso 0.57(3) 1 calc R U P . .
C25 C -0.02080(15) 0.37256(14) 0.16608(13) 0.0340(4) Uani 1 1 d . . . . .
C26 C -0.09686(17) 0.42820(15) 0.19789(15) 0.0415(4) Uani 1 1 d . . . . .
H26 H -0.097475 0.438851 0.258489 0.050 Uiso 1 1 calc R U . . .
C27 C -0.17239(19) 0.46836(16) 0.14012(18) 0.0497(5) Uani 1 1 d . . . . .
C28 C -0.1706(2) 0.4496(2) 0.05115(19) 0.0565(6) Uani 1 1 d . . . . .
H28 H -0.222320 0.476579 0.011426 0.068 Uiso 1 1 calc R U . . .
C29 C -0.0955(2) 0.3925(2) 0.01836(18) 0.0558(6) Uani 1 1 d . . . . .
C30 C -0.01950(18) 0.35426(17) 0.07782(15) 0.0425(5) Uani 1 1 d . . . . .
H30 H 0.033211 0.315573 0.057466 0.051 Uiso 1 1 calc R U . . .
C31 C -0.2541(2) 0.5305(2) 0.1744(2) 0.0713(8) Uani 1 1 d . . . . .
H31A H -0.320030 0.528836 0.118409 0.107 Uiso 1 1 calc R U . . .
H31B H -0.213242 0.602146 0.218039 0.107 Uiso 1 1 calc R U . . .
H31C H -0.282286 0.500952 0.208974 0.107 Uiso 1 1 calc R U . . .
C32 C -0.0967(3) 0.3712(3) -0.0794(2) 0.0824(9) Uani 1 1 d . . . . .
H32A H -0.120503 0.296726 -0.121125 0.124 Uiso 1 1 calc R U . . .
H32B H -0.018765 0.395747 -0.071320 0.124 Uiso 1 1 calc R U . . .
H32C H -0.151497 0.407360 -0.109321 0.124 Uiso 1 1 calc R U . . .
C33 C 0.40900(13) 0.80252(11) 0.72074(11) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.38966(14) 0.88932(12) 0.70259(12) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.38514(14) 0.98160(12) 0.77285(12) 0.0277(3) Uani 1 1 d . . . . .
H35 H 0.372980 1.040165 0.759680 0.033 Uiso 1 1 calc R U . . .
C36 C 0.39860(14) 0.98670(12) 0.86182(12) 0.0291(4) Uani 1 1 d . . . . .
H36 H 0.397085 1.049799 0.910320 0.035 Uiso 1 1 calc R U . . .
C37 C 0.41426(15) 0.90156(13) 0.88168(12) 0.0305(4) Uani 1 1 d . . . . .
H37 H 0.421923 0.905338 0.942637 0.037 Uiso 1 1 calc R U . . .
C38 C 0.41854(14) 0.81002(12) 0.81018(11) 0.0254(3) Uani 1 1 d . . . . .
C39 C 0.39289(17) 0.96076(13) 0.59452(14) 0.0335(4) Uani 1 1 d . . . . .
C40 C 0.30769(18) 0.96752(15) 0.51664(15) 0.0385(4) Uani 1 1 d . . . . .
H40 H 0.235873 0.919450 0.480999 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3280(2) 1.04573(17) 0.49059(17) 0.0474(5) Uani 1 1 d . . . . .
C42 C 0.4327(2) 1.11606(16) 0.54635(19) 0.0513(6) Uani 1 1 d . . . . .
H42 H 0.445989 1.170485 0.529971 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5178(2) 1.11017(15) 0.62427(18) 0.0483(5) Uani 1 1 d . . . . .
C44 C 0.49749(18) 1.03038(14) 0.64852(15) 0.0399(4) Uani 1 1 d . . . . .
H44 H 0.555206 1.024102 0.701729 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2392(3) 1.0514(2) 0.40300(19) 0.0602(7) Uani 1 1 d . . . . .
H45A H 0.263808 1.024897 0.349492 0.090 Uiso 1 1 calc R U . . .
H45B H 0.231535 1.123394 0.418293 0.090 Uiso 1 1 calc R U . . .
H45C H 0.164262 1.009583 0.383976 0.090 Uiso 1 1 calc R U . . .
C46 C 0.6318(3) 1.18585(18) 0.6817(2) 0.0669(8) Uani 1 1 d . . . . .
H46A H 0.695446 1.148374 0.691846 0.100 Uiso 1 1 calc R U . . .
H46B H 0.634424 1.233877 0.744576 0.100 Uiso 1 1 calc R U . . .
H46C H 0.639733 1.224621 0.645992 0.100 Uiso 1 1 calc R U . . .
C47 C 0.50308(18) 0.73168(13) 0.91469(13) 0.0352(4) Uani 1 1 d . . . . .
C48 C 0.4569(2) 0.71712(16) 0.97323(15) 0.0460(5) Uani 1 1 d . . . . .
H48 H 0.375132 0.704253 0.953165 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5302(3) 0.72127(18) 1.06231(16) 0.0592(7) Uani 1 1 d . . . . .
C50 C 0.6486(3) 0.7402(2) 1.08865(17) 0.0649(8) Uani 1 1 d . . . . .
H50 H 0.699409 0.743108 1.149213 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6953(2) 0.7551(3) 1.02982(18) 0.0716(9) Uani 1 1 d . . . . .
C52 C 0.6204(2) 0.7515(2) 0.94158(16) 0.0543(6) Uani 1 1 d . . . . .
H52 H 0.650471 0.762667 0.900289 0.065 Uiso 1 1 calc R U . . .
C53 C 0.4832(4) 0.7073(3) 1.1290(2) 0.1086(15) Uani 1 1 d . . . . .
H53A H 0.467290 0.633633 1.113202 0.163 Uiso 1 1 calc R U . . .
H53B H 0.411250 0.733772 1.121119 0.163 Uiso 1 1 calc R U . . .
H53C H 0.540336 0.745207 1.196182 0.163 Uiso 1 1 calc R U . . .
C54 C 0.8253(3) 0.7767(6) 1.0594(3) 0.160(3) Uani 1 1 d . . . . .
H54A H 0.863396 0.745360 1.102976 0.240 Uiso 1 1 calc R U . . .
H54B H 0.854876 0.851582 1.092770 0.240 Uiso 1 1 calc R U . . .
H54C H 0.841560 0.747308 1.001469 0.240 Uiso 1 1 calc R U . . .
C65 C 0.145(2) -0.071(3) 0.031(2) 0.116(5) Uani 0.113(3) 1 d D U P B 1
H65A H 0.143859 -0.008216 0.018470 0.139 Uiso 0.113(3) 1 calc R U P B 1
H65B H 0.095704 -0.130167 -0.031314 0.139 Uiso 0.113(3) 1 calc R U P B 1
Cl1 Cl 0.2885(10) -0.0910(13) 0.0697(9) 0.100(4) Uani 0.113(3) 1 d D U P B 1
Cl2 Cl 0.0860(11) -0.0548(9) 0.1136(10) 0.122(4) Uani 0.113(3) 1 d D U P B 1
C66 C 0.116(4) -0.034(7) 0.049(5) 0.114(5) Uani 0.054(3) 1 d D U P C 2
H66A H 0.091984 0.033685 0.068130 0.137 Uiso 0.054(3) 1 calc R U P C 2
H66B H 0.052371 -0.084431 -0.011661 0.137 Uiso 0.054(3) 1 calc R U P C 2
Cl3 Cl 0.244(2) -0.0214(17) 0.0271(14) 0.116(6) Uani 0.054(3) 1 d D U P C 2
Cl4 Cl 0.147(2) -0.0751(19) 0.1410(16) 0.120(7) Uani 0.054(3) 1 d D U P C 2
C62 C 0.0397(5) -0.0332(4) 0.0181(5) 0.110(2) Uani 0.699(7) 1 d D U P D 4
H62A H 0.040495 -0.024196 0.081232 0.132 Uiso 0.699(7) 1 calc R U P D 4
H62B H 0.005780 -0.106620 -0.028060 0.132 Uiso 0.699(7) 1 calc R U P D 4
C63 C 0.1625(6) -0.0109(5) 0.0308(4) 0.102(2) Uani 0.699(7) 1 d D U P D 4
H63A H 0.196426 0.063066 0.074751 0.123 Uiso 0.699(7) 1 calc R U P D 4
H63B H 0.163175 -0.024108 -0.032831 0.123 Uiso 0.699(7) 1 calc R U P D 4
C64 C 0.2411(9) -0.0800(8) 0.0742(7) 0.133(4) Uani 0.699(7) 1 d D U P D 4
H64A H 0.215584 -0.152436 0.026191 0.200 Uiso 0.699(7) 1 calc R U P D 4
H64B H 0.233260 -0.073652 0.133184 0.200 Uiso 0.699(7) 1 calc R U P D 4
H64C H 0.322464 -0.056050 0.089817 0.200 Uiso 0.699(7) 1 calc R U P D 4
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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N3 Fe1 N3 180.00(12) . 2_666 ?
N3 Fe1 N1 89.14(5) . 2_666 ?
N3 Fe1 N1 90.86(5) 2_666 2_666 ?
N3 Fe1 N1 90.86(5) . . ?
N3 Fe1 N1 89.14(5) 2_666 . ?
N1 Fe1 N1 180.00(7) 2_666 . ?
N3 Fe1 N2 91.91(5) . 2_666 ?
N3 Fe1 N2 88.09(5) 2_666 2_666 ?
N1 Fe1 N2 90.31(5) 2_666 2_666 ?
N1 Fe1 N2 89.69(5) . 2_666 ?
N3 Fe1 N2 88.09(5) . . ?
N3 Fe1 N2 91.91(5) 2_666 . ?
N1 Fe1 N2 89.69(5) 2_666 . ?
N1 Fe1 N2 90.31(5) . . ?
N2 Fe1 N2 180.0 2_666 . ?
O5 N3 C55 116.51(16) . . ?
O5 N3 Fe1 119.49(14) . . ?
C55 N3 Fe1 123.78(10) . . ?
C55 N3 H3A 106.4 . . ?
Fe1 N3 H3A 106.4 . . ?
C55 N3 H3B 106.4 . . ?
Fe1 N3 H3B 106.4 . . ?
H3A N3 H3B 106.5 . . ?
N3 C55 C56 109.04(17) . . ?
N3 C55 C57 108.53(17) . . ?
C56 C55 C57 114.8(2) . . ?
N3 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C12 O1 C17 115.63(13) . . ?
C16 O2 C25 117.34(14) . . ?
C34 O3 C39 119.51(13) . . ?
C38 O4 C47 117.05(13) . . ?
C4 N1 C1 105.87(12) . . ?
C4 N1 Fe1 126.84(10) . . ?
C1 N1 Fe1 127.28(10) . . ?
C6 N2 C9 105.39(12) . . ?
C6 N2 Fe1 126.94(10) . . ?
C9 N2 Fe1 127.66(10) . . ?
N1 C1 C10 126.04(13) . 2_666 ?
N1 C1 C2 110.03(13) . . ?
C10 C1 C2 123.90(14) 2_666 . ?
C3 C2 C1 107.08(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.07(14) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 126.08(13) . . ?
N1 C4 C3 109.94(13) . . ?
C5 C4 C3 123.97(14) . . ?
C4 C5 C6 124.20(14) . . ?
C4 C5 C11 116.79(13) . . ?
C6 C5 C11 119.01(14) . . ?
N2 C6 C5 125.58(14) . . ?
N2 C6 C7 110.20(13) . . ?
C5 C6 C7 124.22(14) . . ?
C8 C7 C6 107.13(14) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.92(14) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.26(14) . . ?
N2 C9 C8 110.32(13) . . ?
C10 C9 C8 124.41(14) . . ?
C9 C10 C1 124.04(14) . 2_666 ?
C9 C10 C33 119.95(14) . . ?
C1 C10 C33 115.96(13) 2_666 . ?
C12 C11 C16 117.12(14) . . ?
C12 C11 C5 121.97(14) . . ?
C16 C11 C5 120.80(14) . . ?
O1 C12 C13 121.98(15) . . ?
O1 C12 C11 116.43(14) . . ?
C13 C12 C11 121.57(15) . . ?
C14 C13 C12 119.16(16) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.94(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.18(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
O2 C16 C15 121.26(15) . . ?
O2 C16 C11 116.77(14) . . ?
C15 C16 C11 121.87(16) . . ?
C22 C17 C18 121.64(17) . . ?
C22 C17 O1 118.32(16) . . ?
C18 C17 O1 120.04(15) . . ?
C19 C18 C17 120.04(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.13(17) . . ?
C18 C19 C23 120.53(17) . . ?
C20 C19 C23 121.30(18) . . ?
C21 C20 C19 121.88(18) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.15(17) . . ?
C20 C21 C24 121.40(19) . . ?
C22 C21 C24 119.38(19) . . ?
C17 C22 C21 119.15(17) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24D 109.5 . . ?
H24A C24 H24D 141.1 . . ?
H24B C24 H24D 56.3 . . ?
H24C C24 H24D 56.3 . . ?
C21 C24 H24E 109.5 . . ?
H24A C24 H24E 56.3 . . ?
H24B C24 H24E 141.1 . . ?
H24C C24 H24E 56.3 . . ?
H24D C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24A C24 H24F 56.3 . . ?
H24B C24 H24F 56.3 . . ?
H24C C24 H24F 141.1 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C30 C25 C26 121.60(18) . . ?
C30 C25 O2 116.84(17) . . ?
C26 C25 O2 121.52(17) . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 C31 121.3(2) . . ?
C26 C27 C31 120.0(2) . . ?
C27 C28 C29 122.1(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 118.3(2) . . ?
C28 C29 C32 121.2(2) . . ?
C30 C29 C32 120.5(3) . . ?
C25 C30 C29 119.9(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 117.50(14) . . ?
C38 C33 C10 120.93(13) . . ?
C34 C33 C10 121.17(14) . . ?
O3 C34 C35 123.37(14) . . ?
O3 C34 C33 115.12(13) . . ?
C35 C34 C33 121.49(15) . . ?
C36 C35 C34 119.10(15) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.25(15) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.58(16) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
O4 C38 C33 116.13(13) . . ?
O4 C38 C37 121.83(15) . . ?
C33 C38 C37 122.01(15) . . ?
C40 C39 C44 121.61(17) . . ?
C40 C39 O3 116.72(17) . . ?
C44 C39 O3 121.44(17) . . ?
C39 C40 C41 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C45 121.2(2) . . ?
C40 C41 C45 120.4(2) . . ?
C43 C42 C41 122.61(19) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 118.5(2) . . ?
C42 C43 C46 121.4(2) . . ?
C44 C43 C46 120.1(2) . . ?
C39 C44 C43 119.5(2) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 121.81(19) . . ?
C52 C47 O4 118.80(18) . . ?
C48 C47 O4 119.30(19) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 C53 120.4(3) . . ?
C48 C49 C53 121.3(3) . . ?
C51 C50 C49 122.1(2) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 118.6(3) . . ?
C50 C51 C54 122.0(3) . . ?
C52 C51 C54 119.4(3) . . ?
C47 C52 C51 119.5(2) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 C65 Cl1 113.1(15) . . ?
Cl2 C65 H65A 109.0 . . ?
Cl1 C65 H65A 109.0 . . ?
Cl2 C65 H65B 109.0 . . ?
Cl1 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
Cl4 C66 Cl3 109.3(17) . . ?
Cl4 C66 H66A 109.8 . . ?
Cl3 C66 H66A 109.8 . . ?
Cl4 C66 H66B 109.8 . . ?
Cl3 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C63 C62 C62 115.8(7) . 2 ?
C63 C62 H62A 108.3 . . ?
C62 C62 H62A 108.3 2 . ?
C63 C62 H62B 108.3 . . ?
C62 C62 H62B 108.3 2 . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 112.4(8) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 N3 1.9589(14) . ?
Fe1 N3 1.9590(14) 2_666 ?
Fe1 N1 1.9973(12) 2_666 ?
Fe1 N1 1.9973(12) . ?
Fe1 N2 2.0061(13) 2_666 ?
Fe1 N2 2.0061(13) . ?
O5 N3 1.221(2) . ?
N3 C55 1.495(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C55 C56 1.508(3) . ?
C55 C57 1.510(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 C12 1.3832(19) . ?
O1 C17 1.400(2) . ?
O2 C16 1.382(2) . ?
O2 C25 1.389(2) . ?
O3 C34 1.371(2) . ?
O3 C39 1.390(2) . ?
O4 C38 1.3820(19) . ?
O4 C47 1.390(2) . ?
N1 C4 1.3733(19) . ?
N1 C1 1.3751(19) . ?
N2 C6 1.3744(19) . ?
N2 C9 1.3789(19) . ?
C1 C10 1.393(2) 2_666 ?
C1 C2 1.442(2) . ?
C2 C3 1.346(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.445(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C5 C6 1.393(2) . ?
C5 C11 1.496(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.349(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C10 C33 1.498(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C17 C22 1.378(2) . ?
C17 C18 1.387(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 C23 1.507(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C24 1.512(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 C30 1.376(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C31 1.504(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 C32 1.508(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.390(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.395(2) . ?
C35 C36 1.381(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(2) . ?
C37 H37 0.9500 . ?
C39 C40 1.378(3) . ?
C39 C44 1.381(3) . ?
C40 C41 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 C45 1.500(3) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 C46 1.503(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.369(3) . ?
C47 C48 1.370(3) . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 C53 1.496(4) . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C54 1.517(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C65 Cl2 1.724(19) . ?
C65 Cl1 1.767(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 Cl4 1.76(2) . ?
C66 Cl3 1.79(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C62 C63 1.497(9) . ?
C62 C62 1.526(13) 2 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.602(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 N3 C55 C56 -60.5(2) . . . . ?
Fe1 N3 C55 C56 124.88(17) . . . . ?
O5 N3 C55 C57 65.2(2) . . . . ?
Fe1 N3 C55 C57 -109.37(16) . . . . ?
C4 N1 C1 C10 178.89(14) . . . 2_666 ?
Fe1 N1 C1 C10 -0.8(2) . . . 2_666 ?
C4 N1 C1 C2 0.83(16) . . . . ?
Fe1 N1 C1 C2 -178.86(10) . . . . ?
N1 C1 C2 C3 -0.30(18) . . . . ?
C10 C1 C2 C3 -178.41(15) 2_666 . . . ?
C1 C2 C3 C4 -0.34(18) . . . . ?
C1 N1 C4 C5 177.94(14) . . . . ?
Fe1 N1 C4 C5 -2.4(2) . . . . ?
C1 N1 C4 C3 -1.04(16) . . . . ?
Fe1 N1 C4 C3 178.65(10) . . . . ?
C2 C3 C4 N1 0.88(18) . . . . ?
C2 C3 C4 C5 -178.13(15) . . . . ?
N1 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C6 179.48(15) . . . . ?
N1 C4 C5 C11 -178.94(14) . . . . ?
C3 C4 C5 C11 -0.1(2) . . . . ?
C9 N2 C6 C5 177.80(14) . . . . ?
Fe1 N2 C6 C5 -1.3(2) . . . . ?
C9 N2 C6 C7 -1.48(16) . . . . ?
Fe1 N2 C6 C7 179.39(10) . . . . ?
C4 C5 C6 N2 1.3(2) . . . . ?
C11 C5 C6 N2 -179.11(13) . . . . ?
C4 C5 C6 C7 -179.50(15) . . . . ?
C11 C5 C6 C7 0.1(2) . . . . ?
N2 C6 C7 C8 0.95(18) . . . . ?
C5 C6 C7 C8 -178.34(15) . . . . ?
C6 C7 C8 C9 -0.02(18) . . . . ?
C6 N2 C9 C10 -178.90(14) . . . . ?
Fe1 N2 C9 C10 0.2(2) . . . . ?
C6 N2 C9 C8 1.47(16) . . . . ?
Fe1 N2 C9 C8 -179.41(10) . . . . ?
C7 C8 C9 N2 -0.92(18) . . . . ?
C7 C8 C9 C10 179.45(15) . . . . ?
N2 C9 C10 C1 -1.5(2) . . . 2_666 ?
C8 C9 C10 C1 178.11(15) . . . 2_666 ?
N2 C9 C10 C33 -178.78(14) . . . . ?
C8 C9 C10 C33 0.8(2) . . . . ?
C4 C5 C11 C12 103.08(17) . . . . ?
C6 C5 C11 C12 -76.52(19) . . . . ?
C4 C5 C11 C16 -72.97(19) . . . . ?
C6 C5 C11 C16 107.44(17) . . . . ?
C17 O1 C12 C13 -20.2(2) . . . . ?
C17 O1 C12 C11 161.63(14) . . . . ?
C16 C11 C12 O1 -177.49(13) . . . . ?
C5 C11 C12 O1 6.3(2) . . . . ?
C16 C11 C12 C13 4.3(2) . . . . ?
C5 C11 C12 C13 -171.90(14) . . . . ?
O1 C12 C13 C14 -179.44(15) . . . . ?
C11 C12 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C25 O2 C16 C15 40.2(2) . . . . ?
C25 O2 C16 C11 -143.30(15) . . . . ?
C14 C15 C16 O2 177.17(16) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C12 C11 C16 O2 179.46(14) . . . . ?
C5 C11 C16 O2 -4.3(2) . . . . ?
C12 C11 C16 C15 -4.1(2) . . . . ?
C5 C11 C16 C15 172.16(15) . . . . ?
C12 O1 C17 C22 115.22(17) . . . . ?
C12 O1 C17 C18 -64.0(2) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
O1 C17 C18 C19 178.21(16) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C18 C19 C23 -177.07(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C23 C19 C20 C21 177.1(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C24 -175.7(2) . . . . ?
C18 C17 C22 C21 1.4(3) . . . . ?
O1 C17 C22 C21 -177.81(16) . . . . ?
C20 C21 C22 C17 -1.4(3) . . . . ?
C24 C21 C22 C17 175.4(2) . . . . ?
C16 O2 C25 C30 -137.26(17) . . . . ?
C16 O2 C25 C26 45.0(2) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
O2 C25 C26 C27 176.41(17) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C25 C26 C27 C31 -179.0(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C31 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C27 C28 C29 C32 178.8(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
O2 C25 C30 C29 -177.44(19) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C32 C29 C30 C25 -178.8(2) . . . . ?
C9 C10 C33 C38 83.30(19) . . . . ?
C1 C10 C33 C38 -94.22(18) 2_666 . . . ?
C9 C10 C33 C34 -104.08(18) . . . . ?
C1 C10 C33 C34 78.40(19) 2_666 . . . ?
C39 O3 C34 C35 24.3(2) . . . . ?
C39 O3 C34 C33 -157.54(15) . . . . ?
C38 C33 C34 O3 -175.46(14) . . . . ?
C10 C33 C34 O3 11.7(2) . . . . ?
C38 C33 C34 C35 2.8(2) . . . . ?
C10 C33 C34 C35 -170.09(15) . . . . ?
O3 C34 C35 C36 177.22(15) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C38 1.2(3) . . . . ?
C47 O4 C38 C33 142.38(16) . . . . ?
C47 O4 C38 C37 -39.4(2) . . . . ?
C34 C33 C38 O4 175.45(14) . . . . ?
C10 C33 C38 O4 -11.7(2) . . . . ?
C34 C33 C38 C37 -2.7(2) . . . . ?
C10 C33 C38 C37 170.14(15) . . . . ?
C36 C37 C38 O4 -177.29(15) . . . . ?
C36 C37 C38 C33 0.8(3) . . . . ?
C34 O3 C39 C40 -131.81(17) . . . . ?
C34 O3 C39 C44 53.6(2) . . . . ?
C44 C39 C40 C41 0.9(3) . . . . ?
O3 C39 C40 C41 -173.66(17) . . . . ?
C39 C40 C41 C42 -1.9(3) . . . . ?
C39 C40 C41 C45 176.76(19) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C45 C41 C42 C43 -177.0(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C41 C42 C43 C46 178.3(2) . . . . ?
C40 C39 C44 C43 0.3(3) . . . . ?
O3 C39 C44 C43 174.66(17) . . . . ?
C42 C43 C44 C39 -0.6(3) . . . . ?
C46 C43 C44 C39 -179.3(2) . . . . ?
C38 O4 C47 C52 -75.3(2) . . . . ?
C38 O4 C47 C48 108.1(2) . . . . ?
C52 C47 C48 C49 -0.7(3) . . . . ?
O4 C47 C48 C49 175.85(18) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C47 C48 C49 C53 179.1(3) . . . . ?
C48 C49 C50 C51 0.1(4) . . . . ?
C53 C49 C50 C51 -179.0(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C49 C50 C51 C54 179.5(4) . . . . ?
C48 C47 C52 C51 1.3(3) . . . . ?
O4 C47 C52 C51 -175.3(2) . . . . ?
C50 C51 C52 C47 -1.1(4) . . . . ?
C54 C51 C52 C47 179.8(4) . . . . ?
C62 C62 C63 C64 177.0(7) 2 . . . ?
