#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:00:16 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711482.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_7711482
loop_
_publ_author_name
'Korona, Krzesimir'
'Kornowicz, Arkadiusz'
'Justyniak, Iwona'
'Terlecki, Michał'
'Blachowski, Artur'
'Lewinski, Janusz'
_publ_section_title
;
 Non-redox reactivity of V(II) and Fe(II) formamidinates towards CO2
 resulting in the formation of novel M(II) carbamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02274E
_journal_year                    2022
_chemical_formula_moiety         'C129 H176 Fe2 N10 O8, 2(C6 H14)'
_chemical_formula_sum            'C141 H204 Fe2 N10 O8'
_chemical_formula_weight         2278.94
_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_Int_Tables_number      14
_audit_creation_date             2022-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.430(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.550(5)
_cell_length_b                   29.745(5)
_cell_length_c                   22.858(5)
_cell_measurement_reflns_used    50407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0340
_cell_measurement_theta_min      2.5250
_cell_volume                     14639(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, 
Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H., 
(2015). Acta Cryst. A71, 59-75.
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H., 
J. Appl. Cryst. 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al., 2015)
SHELXL (Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.)
;
_computing_structure_solution
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            256608
_diffrn_reflns_theta_full        26.4998
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale beige'
_exptl_crystal_density_diffrn    1.0340
_exptl_crystal_description       plate
_exptl_crystal_F_000             4948.6578
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.5997
_refine_diff_density_min         -0.6588
_refine_diff_density_rms         0.0757
_refine_ls_d_res_high            0.7964
_refine_ls_d_res_low             8.4507
_refine_ls_goodness_of_fit_ref   1.0676
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    312
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         30281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0676
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+15.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -27
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -18
_reflns_number_gt                22994
_reflns_number_total             30281
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02274e2.cif
_cod_data_source_block           comp6(2)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7711482
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C23(H23), C33(H33), C36(H36), C46(H46), C49(H49),
 C59(H59), C62(H62), C72(H72), C75(H75), C85(H85), C88(H88), C98(H98),
 C101(H101), C111(H111), C114(H114), C124(H124), C127(H127)
2.b Secondary CH2 refined with riding coordinates:
 C145(H14d,H14e), C146(H14f,H14g), C147(H14h,H14i), C148(H14j,H14k), C151(H15d,
 H15e), C152(H15f,H15g), C153(H15h,H15i), C154(H15j,H15k)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C16(H16), C17(H17), C18(H18), C29(H29),
 C30(H30), C31(H31), C39(H39), C42(H42), C43(H43), C44(H44), C55(H55), C56(H56),
  C57(H57), C65(H65), C68(H68), C69(H69), C70(H70), C81(H81), C82(H82),
 C83(H83), C91(H91), C94(H94), C95(H95), C96(H96), C107(H107), C108(H108),
 C109(H109), C117(H117), C120(H120), C121(H121), C122(H122), N2(H2)
2.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C38(H38a,
 H38b,H38c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c), C60(H60a,H60b,H60c), C61(H61a,H61b,H61c), C63(H63a,H63b,
 H63c), C64(H64a,H64b,H64c), C73(H73a,H73b,H73c), C74(H74a,H74b,H74c), C76(H76a,
 H76b,H76c), C77(H77a,H77b,H77c), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c),
 C89(H89a,H89b,H89c), C90(H90a,H90b,H90c), C99(H99a,H99b,H99c), C100(H10a,H10b,
 H10c), C102(H10d,H10e,H10f), C103(H10g,H10h,H10i), C112(H11d,H11e,H11f),
 C113(H11g,H11h,H11i), C115(H11j,H11k,H11l), C116(H11m,H11n,H11o), C125(H12d,
 H12e,H12f), C126(H12g,H12h,H12i), C128(H12j,H12k,H12l), C129(H12m,H12n,H12o),
 C144(H14a,H14b,H14c), C149(H14l,H14m,H14n), C150(H15a,H15b,H15c), C155(H15l,
 H15m,H15n)
FREE comand was used to removed the connectivity bond Fe1-C104 from the list.
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 382 electrons were found in a volume of 2349 A 
per unit cell. This is consistent with the presence of 4 C6H14 per Unit Cell 
account for 382 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
C1 C 0.57635(10) 0.11405(7) 0.18595(9) 0.0210(4) Uani 1.000000 .
C2 C 0.53781(11) 0.08270(7) 0.15586(10) 0.0262(5) Uani 1.000000 .
C3 C 0.47466(12) 0.08288(9) 0.16680(12) 0.0360(6) Uani 1.000000 .
H3 H 0.44769(12) 0.06219(9) 0.14683(12) 0.0432(7) Uiso 1.000000 R
C4 C 0.45075(12) 0.11280(9) 0.20637(13) 0.0402(6) Uani 1.000000 .
H4 H 0.40772(12) 0.11212(9) 0.21382(13) 0.0483(8) Uiso 1.000000 R
C5 C 0.48888(11) 0.14352(9) 0.23501(12) 0.0332(6) Uani 1.000000 .
H5 H 0.47177(11) 0.16396(9) 0.26190(12) 0.0399(7) Uiso 1.000000 R
C6 C 0.55223(11) 0.14512(8) 0.22517(10) 0.0254(5) Uani 1.000000 .
C7 C 0.56259(11) 0.05179(8) 0.10903(10) 0.0289(5) Uani 1.000000 .
H7 H 0.60766(11) 0.04634(8) 0.11868(10) 0.0346(6) Uiso 1.000000 R
C8 C 0.55701(15) 0.07451(10) 0.04942(12) 0.0452(7) Uani 1.000000 .
H8a H 0.5734(9) 0.0545(3) 0.01972(19) 0.0677(11) Uiso 1.000000 GR
H8b H 0.51324(18) 0.0811(6) 0.0395(4) 0.0677(11) Uiso 1.000000 GR
H8c H 0.5808(8) 0.1026(4) 0.0506(3) 0.0677(11) Uiso 1.000000 GR
C9 C 0.53019(15) 0.00641(9) 0.10490(13) 0.0448(7) Uani 1.000000 .
H9a H 0.4871(3) 0.01062(11) 0.0905(8) 0.0672(11) Uiso 1.000000 GR
H9b H 0.5518(6) -0.0130(2) 0.0778(7) 0.0672(11) Uiso 1.000000 GR
H9c H 0.5308(8) -0.0076(3) 0.1437(2) 0.0672(11) Uiso 1.000000 GR
C10 C 0.59177(11) 0.18158(8) 0.25432(10) 0.0257(5) Uani 1.000000 .
H10 H 0.63627(11) 0.17510(8) 0.24686(10) 0.0308(6) Uiso 1.000000 R
C11 C 0.58450(12) 0.18277(9) 0.32065(11) 0.0349(6) Uani 1.000000 .
H11a H 0.5411(2) 0.1891(6) 0.32890(11) 0.0524(9) Uiso 1.000000 GR
H11b H 0.5966(8) 0.1536(2) 0.33755(15) 0.0524(9) Uiso 1.000000 GR
H11c H 0.6112(6) 0.2064(4) 0.33796(14) 0.0524(9) Uiso 1.000000 GR
C12 C 0.57476(12) 0.22696(8) 0.22620(11) 0.0303(5) Uani 1.000000 .
H12a H 0.5794(8) 0.22513(18) 0.18380(14) 0.0455(8) Uiso 1.000000 GR
H12b H 0.5316(3) 0.2344(3) 0.2342(6) 0.0455(8) Uiso 1.000000 GR
H12c H 0.6024(5) 0.25034(12) 0.2426(5) 0.0455(8) Uiso 1.000000 GR
C13 C 0.67819(10) 0.08700(7) 0.20343(9) 0.0209(4) Uani 1.000000 .
H13 H 0.72098(10) 0.08756(7) 0.19503(9) 0.0251(5) Uiso 1.000000 R
C14 C 0.70412(10) 0.02725(8) 0.27407(10) 0.0242(5) Uani 1.000000 .
C15 C 0.74763(11) 0.04454(8) 0.31543(10) 0.0269(5) Uani 1.000000 .
C16 C 0.79020(11) 0.01453(9) 0.34098(10) 0.0319(5) Uani 1.000000 .
H16 H 0.82134(11) 0.02542(9) 0.36804(10) 0.0383(7) Uiso 1.000000 R
C17 C 0.78816(12) -0.03085(9) 0.32781(11) 0.0342(6) Uani 1.000000 .
H17 H 0.81814(12) -0.05063(9) 0.34537(11) 0.0410(7) Uiso 1.000000 R
C18 C 0.74274(11) -0.04758(8) 0.28927(10) 0.0293(5) Uani 1.000000 .
H18 H 0.74055(11) -0.07900(8) 0.28201(10) 0.0352(6) Uiso 1.000000 R
C19 C 0.70017(11) -0.01893(8) 0.26094(10) 0.0257(5) Uani 1.000000 .
C20 C 0.65037(11) -0.03735(8) 0.21839(10) 0.0295(5) Uani 1.000000 .
H20 H 0.64570(11) -0.01596(8) 0.18474(10) 0.0354(6) Uiso 1.000000 R
C21 C 0.66638(14) -0.08358(9) 0.19395(12) 0.0391(6) Uani 1.000000 .
H21a H 0.7075(4) -0.08249(18) 0.1773(7) 0.0587(9) Uiso 1.000000 GR
H21b H 0.6665(9) -0.10588(14) 0.2255(2) 0.0587(9) Uiso 1.000000 GR
H21c H 0.6353(5) -0.0920(3) 0.1633(6) 0.0587(9) Uiso 1.000000 GR
C22 C 0.58782(12) -0.04006(9) 0.24773(12) 0.0355(6) Uani 1.000000 .
H22a H 0.5925(2) -0.0580(5) 0.2836(4) 0.0533(9) Uiso 1.000000 GR
H22b H 0.5739(4) -0.00969(10) 0.2575(7) 0.0533(9) Uiso 1.000000 GR
H22c H 0.5570(2) -0.0542(5) 0.2209(3) 0.0533(9) Uiso 1.000000 GR
C23 C 0.74508(12) 0.09289(8) 0.33721(11) 0.0334(6) Uani 1.000000 .
H23 H 0.73353(12) 0.11288(8) 0.30329(11) 0.0401(7) Uiso 1.000000 R
C24 C 0.80674(14) 0.10940(10) 0.36545(13) 0.0443(7) Uani 1.000000 .
H24a H 0.8162(5) 0.0924(5) 0.4015(5) 0.0664(10) Uiso 1.000000 GR
H24b H 0.8400(2) 0.1049(6) 0.3382(4) 0.0664(10) Uiso 1.000000 GR
H24c H 0.8034(3) 0.14145(19) 0.3748(8) 0.0664(10) Uiso 1.000000 GR
C25 C 0.69413(14) 0.09601(10) 0.38191(13) 0.0455(7) Uani 1.000000 .
H25a H 0.6543(2) 0.0869(7) 0.3633(3) 0.0682(10) Uiso 1.000000 GR
H25b H 0.7044(5) 0.0761(5) 0.4151(4) 0.0682(10) Uiso 1.000000 GR
H25c H 0.6911(7) 0.12704(17) 0.3959(7) 0.0682(10) Uiso 1.000000 GR
C26 C 0.78301(10) 0.12259(7) 0.05255(9) 0.0204(4) Uani 1.000000 .
C27 C 0.83646(10) 0.05909(8) 0.10170(9) 0.0240(5) Uani 1.000000 .
C28 C 0.86484(11) 0.07166(8) 0.15547(10) 0.0271(5) Uani 1.000000 .
C29 C 0.86767(12) 0.03898(9) 0.19955(10) 0.0325(6) Uani 1.000000 .
H29 H 0.88667(12) 0.04611(9) 0.23665(10) 0.0390(7) Uiso 1.000000 R
C30 C 0.84337(12) -0.00335(9) 0.19005(11) 0.0345(6) Uani 1.000000 .
H30 H 0.84607(12) -0.02504(9) 0.22055(11) 0.0414(7) Uiso 1.000000 R
C31 C 0.81516(11) -0.01460(8) 0.13678(11) 0.0311(5) Uani 1.000000 .
H31 H 0.79813(11) -0.04382(8) 0.13114(11) 0.0373(6) Uiso 1.000000 R
C32 C 0.81141(11) 0.01659(8) 0.09099(10) 0.0281(5) Uani 1.000000 .
C33 C 0.89047(11) 0.11841(8) 0.16758(10) 0.0290(5) Uani 1.000000 .
H33 H 0.89221(11) 0.13453(8) 0.12929(10) 0.0348(6) Uiso 1.000000 R
C34 C 0.84764(12) 0.14522(9) 0.20670(11) 0.0341(6) Uani 1.000000 .
H34a H 0.8062(2) 0.1474(5) 0.1876(4) 0.0512(8) Uiso 1.000000 GR
H34b H 0.8448(7) 0.1299(3) 0.2445(3) 0.0512(8) Uiso 1.000000 GR
H34c H 0.8646(4) 0.1755(2) 0.2130(6) 0.0512(8) Uiso 1.000000 GR
C35 C 0.95651(12) 0.11718(10) 0.19548(11) 0.0381(6) Uani 1.000000 .
H35a H 0.95550(17) 0.1039(6) 0.2347(3) 0.0572(9) Uiso 1.000000 GR
H35b H 0.9832(2) 0.0990(5) 0.1711(4) 0.0572(9) Uiso 1.000000 GR
H35c H 0.9730(3) 0.14784(11) 0.1985(7) 0.0572(9) Uiso 1.000000 GR
C36 C 0.77892(12) 0.00396(8) 0.03318(11) 0.0323(5) Uani 1.000000 .
H36 H 0.78801(12) 0.02810(8) 0.00432(11) 0.0388(7) Uiso 1.000000 R
C37 C 0.70868(13) 0.00258(10) 0.03910(13) 0.0455(7) Uani 1.000000 .
H37a H 0.69834(15) -0.0203(5) 0.0680(7) 0.0682(10) Uiso 1.000000 GR
H37b H 0.69414(18) 0.0320(2) 0.0519(9) 0.0682(10) Uiso 1.000000 GR
H37c H 0.68845(14) -0.0049(7) 0.0012(2) 0.0682(10) Uiso 1.000000 GR
C38 C 0.80275(15) -0.04047(9) 0.00876(12) 0.0433(7) Uani 1.000000 .
H38a H 0.84816(16) -0.0395(3) 0.0079(8) 0.0649(10) Uiso 1.000000 GR
H38b H 0.7903(8) -0.06533(11) 0.0338(5) 0.0649(10) Uiso 1.000000 GR
H38c H 0.7851(7) -0.0450(3) -0.0310(3) 0.0649(10) Uiso 1.000000 GR
C39 C 0.87952(11) 0.09627(8) 0.01604(9) 0.0241(5) Uani 1.000000 .
H39 H 0.87590(11) 0.11787(8) -0.01453(9) 0.0289(6) Uiso 1.000000 R
C40 C 0.97554(11) 0.08064(8) -0.01934(10) 0.0279(5) Uani 1.000000 .
C41 C 1.01797(11) 0.11496(9) -0.00587(11) 0.0326(6) Uani 1.000000 .
C42 C 1.06689(12) 0.12144(10) -0.04387(12) 0.0392(6) Uani 1.000000 .
H42 H 1.09641(12) 0.14461(10) -0.03600(12) 0.0471(8) Uiso 1.000000 R
C43 C 1.07235(13) 0.09447(10) -0.09239(12) 0.0438(7) Uani 1.000000 .
H43 H 1.10545(13) 0.09939(10) -0.11780(12) 0.0526(8) Uiso 1.000000 R
C44 C 1.03051(13) 0.06060(10) -0.10441(11) 0.0401(7) Uani 1.000000 .
H44 H 1.03545(13) 0.04203(10) -0.13770(11) 0.0481(8) Uiso 1.000000 R
C45 C 0.98061(12) 0.05300(8) -0.06831(10) 0.0325(6) Uani 1.000000 .
C46 C 1.01170(12) 0.14438(9) 0.04755(11) 0.0351(6) Uani 1.000000 .
H46 H 0.98740(12) 0.12688(9) 0.07610(11) 0.0421(7) Uiso 1.000000 R
C47 C 0.97445(13) 0.18681(9) 0.03245(13) 0.0399(6) Uani 1.000000 .
H47a H 0.9972(4) 0.2052(3) 0.0049(7) 0.0598(9) Uiso 1.000000 GR
H47b H 0.9340(4) 0.17840(9) 0.0145(8) 0.0598(9) Uiso 1.000000 GR
H47c H 0.9683(8) 0.2041(3) 0.06824(17) 0.0598(9) Uiso 1.000000 GR
C48 C 1.07376(13) 0.15676(10) 0.07867(13) 0.0466(7) Uani 1.000000 .
H48a H 1.0976(4) 0.12932(12) 0.0873(8) 0.0699(11) Uiso 1.000000 GR
H48b H 1.0974(4) 0.1763(6) 0.0533(4) 0.0699(11) Uiso 1.000000 GR
H48c H 1.06596(13) 0.1725(6) 0.1153(5) 0.0699(11) Uiso 1.000000 GR
C49 C 0.93259(13) 0.01679(9) -0.08141(11) 0.0380(6) Uani 1.000000 .
H49 H 0.91859(13) 0.00519(9) -0.04309(11) 0.0457(7) Uiso 1.000000 R
C50 C 0.87575(14) 0.03639(10) -0.11461(12) 0.0435(7) Uani 1.000000 .
H50a H 0.8579(6) 0.0605(5) -0.0913(4) 0.0652(10) Uiso 1.000000 GR
H50b H 0.8882(2) 0.0486(6) -0.1522(4) 0.0652(10) Uiso 1.000000 GR
H50c H 0.8447(4) 0.01269(18) -0.1216(8) 0.0652(10) Uiso 1.000000 GR
C51 C 0.95752(16) -0.02344(10) -0.11556(12) 0.0483(8) Uani 1.000000 .
H51a H 0.9664(9) -0.0139(2) -0.1554(3) 0.0724(11) Uiso 1.000000 GR
H51b H 0.9957(5) -0.0346(5) -0.0958(5) 0.0724(11) Uiso 1.000000 GR
H51c H 0.9263(4) -0.0474(3) -0.1173(8) 0.0724(11) Uiso 1.000000 GR
C52 C 0.64535(10) 0.20512(7) 0.00572(9) 0.0209(4) Uani 1.000000 .
C53 C 0.55674(11) 0.17636(8) -0.05464(10) 0.0259(5) Uani 1.000000 .
C54 C 0.49919(11) 0.18563(8) -0.03170(10) 0.0301(5) Uani 1.000000 .
C55 C 0.45190(12) 0.15421(9) -0.04120(12) 0.0368(6) Uani 1.000000 .
H55 H 0.41222(12) 0.15971(9) -0.02608(12) 0.0441(7) Uiso 1.000000 R
C56 C 0.46166(13) 0.11547(9) -0.07203(12) 0.0389(6) Uani 1.000000 .
H56 H 0.42898(13) 0.09426(9) -0.07762(12) 0.0467(8) Uiso 1.000000 R
C57 C 0.51886(13) 0.10717(9) -0.09499(11) 0.0358(6) Uani 1.000000 .
H57 H 0.52486(13) 0.08032(9) -0.11654(11) 0.0430(7) Uiso 1.000000 R
C58 C 0.56791(11) 0.13740(8) -0.08717(10) 0.0285(5) Uani 1.000000 .
C59 C 0.48712(11) 0.22721(9) 0.00420(12) 0.0370(6) Uani 1.000000 .
H59 H 0.52468(11) 0.24686(9) 0.00280(12) 0.0444(7) Uiso 1.000000 R
C60 C 0.43191(13) 0.25391(10) -0.02134(15) 0.0499(8) Uani 1.000000 .
H60a H 0.4386(5) 0.2608(6) -0.0625(3) 0.0748(11) Uiso 1.000000 GR
H60b H 0.3939(2) 0.2361(3) -0.0185(9) 0.0748(11) Uiso 1.000000 GR
H60c H 0.4278(6) 0.2820(4) 0.0006(6) 0.0748(11) Uiso 1.000000 GR
C61 C 0.47828(14) 0.21500(11) 0.06850(13) 0.0492(8) Uani 1.000000 .
H61a H 0.4416(6) 0.1957(6) 0.07125(16) 0.0739(11) Uiso 1.000000 GR
H61b H 0.5151(4) 0.1990(6) 0.0841(3) 0.0739(11) Uiso 1.000000 GR
H61c H 0.4725(10) 0.24252(12) 0.0912(2) 0.0739(11) Uiso 1.000000 GR
C62 C 0.63106(12) 0.12695(9) -0.11102(11) 0.0343(6) Uani 1.000000 .
H62 H 0.65401(12) 0.15598(9) -0.11448(11) 0.0412(7) Uiso 1.000000 R
C63 C 0.62676(16) 0.10511(10) -0.17185(12) 0.0482(7) Uani 1.000000 .
H63a H 0.6103(9) 0.0745(3) -0.16865(18) 0.0722(11) Uiso 1.000000 GR
H63b H 0.5991(8) 0.1229(4) -0.1979(3) 0.0722(11) Uiso 1.000000 GR
H63c H 0.6682(2) 0.1039(6) -0.1879(4) 0.0722(11) Uiso 1.000000 GR
C64 C 0.66913(13) 0.09660(10) -0.06901(12) 0.0409(6) Uani 1.000000 .
H64a H 0.6726(8) 0.1107(3) -0.0303(2) 0.0613(10) Uiso 1.000000 GR
H64b H 0.6484(5) 0.0674(2) -0.0660(7) 0.0613(10) Uiso 1.000000 GR
H64c H 0.7107(3) 0.0923(5) -0.0839(4) 0.0613(10) Uiso 1.000000 GR
C65 C 0.61869(10) 0.24068(8) -0.08672(9) 0.0240(5) Uani 1.000000 .
H65 H 0.65237(10) 0.26092(8) -0.08015(9) 0.0289(6) Uiso 1.000000 R
C66 C 0.59910(11) 0.27918(9) -0.17310(10) 0.0313(5) Uani 1.000000 .
C67 C 0.63433(11) 0.26852(9) -0.22166(10) 0.0340(6) Uani 1.000000 .
C68 C 0.64549(12) 0.30271(10) -0.26131(11) 0.0409(7) Uani 1.000000 .
H68 H 0.66965(12) 0.29643(10) -0.29414(11) 0.0491(8) Uiso 1.000000 R
C69 C 0.62251(13) 0.34529(11) -0.25426(12) 0.0443(7) Uani 1.000000 .
H69 H 0.63122(13) 0.36811(11) -0.28181(12) 0.0532(9) Uiso 1.000000 R
C70 C 0.58675(13) 0.35501(10) -0.20718(12) 0.0420(7) Uani 1.000000 .
H70 H 0.57069(13) 0.38451(10) -0.20279(12) 0.0504(8) Uiso 1.000000 R
C71 C 0.57391(11) 0.32207(9) -0.16599(11) 0.0349(6) Uani 1.000000 .
C72 C 0.65938(12) 0.22131(10) -0.22903(11) 0.0367(6) Uani 1.000000 .
H72 H 0.63002(12) 0.20031(10) -0.21013(11) 0.0441(7) Uiso 1.000000 R
C73 C 0.72294(12) 0.21567(10) -0.19723(12) 0.0395(6) Uani 1.000000 .
H73a H 0.7529(2) 0.2360(5) -0.2144(6) 0.0592(9) Uiso 1.000000 GR
H73b H 0.7195(2) 0.2228(6) -0.1556(2) 0.0592(9) Uiso 1.000000 GR
H73c H 0.7370(4) 0.18455(19) -0.2013(7) 0.0592(9) Uiso 1.000000 GR
C74 C 0.66281(16) 0.20695(12) -0.29302(12) 0.0546(8) Uani 1.000000 .
H74a H 0.6226(4) 0.2123(7) -0.3135(3) 0.0818(12) Uiso 1.000000 GR
H74b H 0.6950(7) 0.2245(6) -0.3117(3) 0.0818(12) Uiso 1.000000 GR
H74c H 0.6730(10) 0.1749(2) -0.29487(13) 0.0818(12) Uiso 1.000000 GR
C75 C 0.53398(13) 0.33334(10) -0.11478(12) 0.0415(7) Uani 1.000000 .
H75 H 0.52801(13) 0.30489(10) -0.09241(12) 0.0498(8) Uiso 1.000000 R
C76 C 0.5670(2) 0.36627(17) -0.07358(16) 0.0874(14) Uani 1.000000 .
H76a H 0.6085(6) 0.3547(5) -0.0625(11) 0.131(2) Uiso 1.000000 GR
H76b H 0.5709(13) 0.3954(3) -0.0932(5) 0.131(2) Uiso 1.000000 GR
H76c H 0.5431(8) 0.3700(9) -0.0384(7) 0.131(2) Uiso 1.000000 GR
C77 C 0.47042(16) 0.34996(16) -0.13464(16) 0.0777(13) Uani 1.000000 .
H77a H 0.4744(2) 0.3787(5) -0.1550(11) 0.1166(19) Uiso 1.000000 GR
H77b H 0.4506(6) 0.3279(5) -0.1613(10) 0.1166(19) Uiso 1.000000 GR
H77c H 0.4449(5) 0.3540(10) -0.1005(2) 0.1166(19) Uiso 1.000000 GR
C78 C 0.75094(10) 0.23659(7) 0.14209(9) 0.0193(4) Uani 1.000000 .
C79 C 0.71909(10) 0.30311(7) 0.19830(9) 0.0201(4) Uani 1.000000 .
C80 C 0.67157(10) 0.32734(7) 0.16866(10) 0.0235(5) Uani 1.000000 .
C81 C 0.63093(11) 0.35147(8) 0.20251(11) 0.0296(5) Uani 1.000000 .
H81 H 0.59838(11) 0.36838(8) 0.18380(11) 0.0355(6) Uiso 1.000000 R
C82 C 0.63722(12) 0.35121(8) 0.26274(11) 0.0346(6) Uani 1.000000 .
H82 H 0.60902(12) 0.36792(8) 0.28505(11) 0.0416(7) Uiso 1.000000 R
C83 C 0.68424(12) 0.32683(8) 0.29103(10) 0.0320(5) Uani 1.000000 .
H83 H 0.68788(12) 0.32697(8) 0.33260(10) 0.0384(7) Uiso 1.000000 R
C84 C 0.72627(11) 0.30211(8) 0.25947(10) 0.0247(5) Uani 1.000000 .
C85 C 0.66231(11) 0.32664(8) 0.10227(10) 0.0260(5) Uani 1.000000 .
H85 H 0.69833(11) 0.31043(8) 0.08587(10) 0.0312(6) Uiso 1.000000 R
C86 C 0.60322(11) 0.30092(8) 0.08428(11) 0.0314(5) Uani 1.000000 .
H86a H 0.6068(3) 0.26982(17) 0.0982(6) 0.0471(8) Uiso 1.000000 GR
H86b H 0.56746(15) 0.3153(3) 0.1016(6) 0.0471(8) Uiso 1.000000 GR
H86c H 0.5975(4) 0.3011(5) 0.04152(12) 0.0471(8) Uiso 1.000000 GR
C87 C 0.65993(13) 0.37379(8) 0.07600(11) 0.0349(6) Uani 1.000000 .
H87a H 0.6237(5) 0.3898(2) 0.0900(6) 0.0523(9) Uiso 1.000000 GR
H87b H 0.6978(4) 0.3902(2) 0.0880(6) 0.0523(9) Uiso 1.000000 GR
H87c H 0.6568(8) 0.37166(8) 0.03320(11) 0.0523(9) Uiso 1.000000 GR
C88 C 0.77645(11) 0.27407(8) 0.29037(10) 0.0287(5) Uani 1.000000 .
H88 H 0.80958(11) 0.26899(8) 0.26175(10) 0.0344(6) Uiso 1.000000 R
C89 C 0.75172(15) 0.22806(9) 0.30682(14) 0.0498(8) Uani 1.000000 .
H89a H 0.7191(7) 0.23165(10) 0.3351(7) 0.0748(12) Uiso 1.000000 GR
H89b H 0.7345(9) 0.2130(3) 0.2716(2) 0.0748(12) Uiso 1.000000 GR
H89c H 0.7856(3) 0.2099(3) 0.3243(9) 0.0748(12) Uiso 1.000000 GR
C90 C 0.80724(17) 0.29649(10) 0.34388(13) 0.0545(9) Uani 1.000000 .
H90a H 0.8236(10) 0.3259(4) 0.3328(2) 0.0818(13) Uiso 1.000000 GR
H90b H 0.7766(3) 0.3005(7) 0.3740(4) 0.0818(13) Uiso 1.000000 GR
H90c H 0.8414(7) 0.2776(4) 0.3593(6) 0.0818(13) Uiso 1.000000 GR
C91 C 0.81787(10) 0.30109(7) 0.14917(9) 0.0205(4) Uani 1.000000 .
H91 H 0.84639(10) 0.28592(7) 0.12548(9) 0.0245(5) Uiso 1.000000 R
C92 C 0.88978(10) 0.35824(7) 0.15342(10) 0.0244(5) Uani 1.000000 .
C93 C 0.89226(11) 0.39368(8) 0.11272(10) 0.0275(5) Uani 1.000000 .
C94 C 0.95030(12) 0.41204(8) 0.10207(12) 0.0364(6) Uani 1.000000 .
H94 H 0.95337(12) 0.43499(8) 0.07343(12) 0.0437(7) Uiso 1.000000 R
C95 C 1.00322(13) 0.39751(9) 0.13230(13) 0.0426(7) Uani 1.000000 .
H95 H 1.04217(13) 0.41088(9) 0.12497(13) 0.0511(8) Uiso 1.000000 R
C96 C 0.99980(12) 0.36365(9) 0.17314(12) 0.0393(6) Uani 1.000000 .
H96 H 1.03657(12) 0.35418(9) 0.19401(12) 0.0472(8) Uiso 1.000000 R
C97 C 0.94343(11) 0.34294(8) 0.18449(11) 0.0304(5) Uani 1.000000 .
C98 C 0.83348(12) 0.41020(8) 0.08167(10) 0.0289(5) Uani 1.000000 .
H98 H 0.79845(12) 0.40375(8) 0.10773(10) 0.0347(6) Uiso 1.000000 R
C99 C 0.82058(14) 0.38428(9) 0.02442(11) 0.0377(6) Uani 1.000000 .
H99a H 0.8547(4) 0.3892(5) -0.0018(3) 0.0565(9) Uiso 1.000000 GR
H99b H 0.8171(9) 0.35212(11) 0.03297(14) 0.0565(9) Uiso 1.000000 GR
H99c H 0.7817(5) 0.3950(4) 0.0055(4) 0.0565(9) Uiso 1.000000 GR
C100 C 0.83327(14) 0.46097(8) 0.06979(12) 0.0392(6) Uani 1.000000 .
H10a H 0.8432(9) 0.47714(9) 0.1064(2) 0.0588(10) Uiso 1.000000 GR
H10b H 0.8644(6) 0.46807(12) 0.0412(6) 0.0588(10) Uiso 1.000000 GR
H10c H 0.7921(3) 0.47012(13) 0.0543(8) 0.0588(10) Uiso 1.000000 GR
C101 C 0.94123(11) 0.30548(9) 0.22965(11) 0.0356(6) Uani 1.000000 .
H101 H 0.89663(11) 0.30021(9) 0.23797(11) 0.0428(7) Uiso 1.000000 R
C102 C 0.96719(16) 0.26157(10) 0.20649(14) 0.0499(8) Uani 1.000000 .
H10d H 0.9436(7) 0.2528(4) 0.1707(5) 0.0748(11) Uiso 1.000000 GR
H10e H 1.0110(3) 0.2657(2) 0.1978(9) 0.0748(11) Uiso 1.000000 GR
H10f H 0.9637(9) 0.2380(2) 0.2361(4) 0.0748(11) Uiso 1.000000 GR
C103 C 0.97495(15) 0.31834(11) 0.28722(13) 0.0519(8) Uani 1.000000 .
H10g H 1.0196(2) 0.3210(7) 0.2812(3) 0.0779(12) Uiso 1.000000 GR
H10h H 0.9590(7) 0.3472(4) 0.3008(5) 0.0779(12) Uiso 1.000000 GR
H10i H 0.9679(9) 0.2951(4) 0.3166(3) 0.0779(12) Uiso 1.000000 GR
C104 C 0.84663(10) 0.26332(7) -0.04581(9) 0.0194(4) Uani 1.000000 .
C105 C 0.87616(10) 0.28478(7) -0.14424(9) 0.0215(4) Uani 1.000000 .
C106 C 0.84136(10) 0.31788(7) -0.17473(10) 0.0235(5) Uani 1.000000 .
C107 C 0.83425(11) 0.31351(8) -0.23502(10) 0.0279(5) Uani 1.000000 .
H107 H 0.81065(11) 0.33523(8) -0.25679(10) 0.0334(6) Uiso 1.000000 R
C108 C 0.86089(11) 0.27809(9) -0.26404(10) 0.0321(5) Uani 1.000000 .
H108 H 0.85619(11) 0.27601(9) -0.30547(10) 0.0385(7) Uiso 1.000000 R
C109 C 0.89441(11) 0.24564(8) -0.23285(10) 0.0305(5) Uani 1.000000 .
H109 H 0.91238(11) 0.22138(8) -0.25319(10) 0.0366(6) Uiso 1.000000 R
C110 C 0.90220(10) 0.24801(8) -0.17209(10) 0.0247(5) Uani 1.000000 .
C111 C 0.81052(11) 0.35587(8) -0.14227(10) 0.0271(5) Uani 1.000000 .
H111 H 0.83793(11) 0.36340(8) -0.10724(10) 0.0326(6) Uiso 1.000000 R
C112 C 0.74761(11) 0.34102(9) -0.12020(11) 0.0320(5) Uani 1.000000 .
H11d H 0.7198(3) 0.3330(5) -0.15364(12) 0.0480(8) Uiso 1.000000 GR
H11e H 0.75346(15) 0.3148(4) -0.0945(6) 0.0480(8) Uiso 1.000000 GR
H11f H 0.7293(4) 0.3657(2) -0.0983(6) 0.0480(8) Uiso 1.000000 GR
C113 C 0.80215(13) 0.39872(9) -0.17876(12) 0.0404(6) Uani 1.000000 .
H11g H 0.8419(2) 0.4070(4) -0.1952(7) 0.0605(10) Uiso 1.000000 GR
H11h H 0.7712(7) 0.3934(2) -0.2107(5) 0.0605(10) Uiso 1.000000 GR
H11i H 0.7880(9) 0.42316(19) -0.1538(2) 0.0605(10) Uiso 1.000000 GR
C114 C 0.93646(11) 0.21047(8) -0.13866(10) 0.0281(5) Uani 1.000000 .
H114 H 0.94034(11) 0.21950(8) -0.09652(10) 0.0337(6) Uiso 1.000000 R
C115 C 1.00175(13) 0.20301(9) -0.15986(13) 0.0416(7) Uani 1.000000 .
H11j H 0.99935(13) 0.1947(6) -0.2014(3) 0.0623(10) Uiso 1.000000 GR
H11k H 1.0259(3) 0.2307(2) -0.1548(8) 0.0623(10) Uiso 1.000000 GR
H11l H 1.0220(4) 0.1788(5) -0.1370(6) 0.0623(10) Uiso 1.000000 GR
C116 C 0.89904(14) 0.16679(9) -0.14245(13) 0.0410(6) Uani 1.000000 .
H11m H 0.8580(3) 0.17173(19) -0.1266(8) 0.0616(10) Uiso 1.000000 GR
H11n H 0.8941(8) 0.1573(4) -0.18346(15) 0.0616(10) Uiso 1.000000 GR
H11o H 0.9210(5) 0.14333(19) -0.1197(7) 0.0616(10) Uiso 1.000000 GR
C117 C 0.92908(10) 0.31716(7) -0.05587(9) 0.0214(4) Uani 1.000000 .
H117 H 0.93255(10) 0.32006(7) -0.01448(9) 0.0257(5) Uiso 1.000000 R
C118 C 1.01023(11) 0.36757(8) -0.05755(10) 0.0269(5) Uani 1.000000 .
C119 C 1.00919(12) 0.41358(8) -0.07223(11) 0.0310(5) Uani 1.000000 .
C120 C 1.05141(14) 0.44216(9) -0.04350(12) 0.0404(6) Uani 1.000000 .
H120 H 1.04991(14) 0.47342(9) -0.05194(12) 0.0485(8) Uiso 1.000000 R
C121 C 1.09522(14) 0.42638(9) -0.00326(12) 0.0427(7) Uani 1.000000 .
H121 H 1.12316(14) 0.44662(9) 0.01634(12) 0.0512(8) Uiso 1.000000 R
C122 C 1.09840(13) 0.38102(9) 0.00850(11) 0.0387(6) Uani 1.000000 .
H122 H 1.12978(13) 0.37011(9) 0.03530(11) 0.0465(7) Uiso 1.000000 R
C123 C 1.05626(11) 0.35046(8) -0.01825(10) 0.0298(5) Uani 1.000000 .
C124 C 0.96392(12) 0.43220(8) -0.11826(11) 0.0343(6) Uani 1.000000 .
H124 H 0.93992(12) 0.40646(8) -0.13598(11) 0.0412(7) Uiso 1.000000 R
C125 C 0.91756(15) 0.46506(10) -0.09251(14) 0.0504(8) Uani 1.000000 .
H12d H 0.8927(7) 0.4493(2) -0.0641(7) 0.0756(11) Uiso 1.000000 GR
H12e H 0.94021(15) 0.4898(4) -0.0730(8) 0.0756(11) Uiso 1.000000 GR
H12f H 0.8901(7) 0.4771(6) -0.12403(19) 0.0756(11) Uiso 1.000000 GR
C126 C 0.99846(15) 0.45556(10) -0.16725(12) 0.0459(7) Uani 1.000000 .
H12g H 1.0218(8) 0.4813(4) -0.1510(2) 0.0688(11) Uiso 1.000000 GR
H12h H 1.0272(7) 0.4342(2) -0.1844(6) 0.0688(11) Uiso 1.000000 GR
H12i H 0.96838(16) 0.4661(6) -0.1976(4) 0.0688(11) Uiso 1.000000 GR
C127 C 1.06340(12) 0.30085(9) -0.00394(10) 0.0320(5) Uani 1.000000 .
H127 H 1.03202(12) 0.28385(9) -0.02866(10) 0.0384(6) Uiso 1.000000 R
C128 C 1.05065(16) 0.29192(10) 0.06020(12) 0.0469(7) Uani 1.000000 .
H12j H 1.0784(7) 0.3104(5) 0.08526(12) 0.0704(11) Uiso 1.000000 GR
H12k H 1.0074(3) 0.2995(7) 0.0674(2) 0.0704(11) Uiso 1.000000 GR
H12l H 1.0580(9) 0.26008(18) 0.0691(3) 0.0704(11) Uiso 1.000000 GR
C129 C 1.12800(13) 0.28356(11) -0.01810(14) 0.0476(7) Uani 1.000000 .
H12m H 1.1362(4) 0.2905(6) -0.0590(3) 0.0715(11) Uiso 1.000000 GR
H12n H 1.15935(15) 0.2982(5) 0.0077(6) 0.0715(11) Uiso 1.000000 GR
H12o H 1.1298(3) 0.25095(15) -0.0121(9) 0.0715(11) Uiso 1.000000 GR
C144 C 0.3922(4) 0.4998(3) -0.0113(3) 0.190(4) Uani 1.000000 .
H14a H 0.3855(10) 0.5283(13) -0.032(3) 0.285(6) Uiso 1.000000 GR
H14b H 0.4245(10) 0.504(3) 0.0198(4) 0.285(6) Uiso 1.000000 GR
H14c H 0.4055(18) 0.4768(11) -0.039(2) 0.285(6) Uiso 1.000000 GR
C145 C 0.3355(4) 0.4859(4) 0.0139(3) 0.179(4) Uani 1.000000 .
H14d H 0.3017(4) 0.4864(4) -0.0168(3) 0.215(4) Uiso 1.000000 R
H14e H 0.3402(4) 0.4545(4) 0.0279(3) 0.215(4) Uiso 1.000000 R
C146 C 0.3176(3) 0.5148(2) 0.0636(2) 0.121(2) Uani 1.000000 .
H14f H 0.3200(3) 0.5468(2) 0.0519(2) 0.146(3) Uiso 1.000000 R
H14g H 0.2740(3) 0.5083(2) 0.0729(2) 0.146(3) Uiso 1.000000 R
C147 C 0.3596(3) 0.5070(2) 0.1184(2) 0.1124(19) Uani 1.000000 .
H14h H 0.3627(3) 0.4743(2) 0.1258(2) 0.135(2) Uiso 1.000000 R
H14i H 0.4018(3) 0.5181(2) 0.1107(2) 0.135(2) Uiso 1.000000 R
C148 C 0.3380(2) 0.52953(18) 0.1725(2) 0.0955(15) Uani 1.000000 .
H14j H 0.3360(2) 0.56236(18) 0.1655(2) 0.1146(18) Uiso 1.000000 R
H14k H 0.2953(2) 0.51910(18) 0.1796(2) 0.1146(18) Uiso 1.000000 R
C149 C 0.3784(3) 0.52085(18) 0.2264(2) 0.1076(17) Uani 1.000000 .
H14l H 0.3786(15) 0.4886(2) 0.2351(10) 0.161(3) Uiso 1.000000 GR
H14m H 0.4208(5) 0.5309(12) 0.2198(6) 0.161(3) Uiso 1.000000 GR
H14n H 0.3621(11) 0.5374(11) 0.2595(4) 0.161(3) Uiso 1.000000 GR
C150 C 0.2093(3) 0.5236(2) 0.3205(3) 0.156(3) Uani 1.000000 .
H15a H 0.198(2) 0.5060(10) 0.3545(3) 0.234(4) Uiso 1.000000 GR
H15b H 0.1720(15) 0.5316(2) 0.297(2) 0.234(4) Uiso 1.000000 GR
H15c H 0.2371(10) 0.5056(10) 0.297(2) 0.234(4) Uiso 1.000000 GR
C151 C 0.2434(2) 0.56716(19) 0.3415(2) 0.0977(16) Uani 1.000000 .
H15d H 0.2830(2) 0.55831(19) 0.3619(2) 0.1173(19) Uiso 1.000000 R
H15e H 0.2540(2) 0.58467(19) 0.3065(2) 0.1173(19) Uiso 1.000000 R
C152 C 0.20909(19) 0.59781(19) 0.3817(2) 0.0952(16) Uani 1.000000 .
H15f H 0.17068(19) 0.60847(19) 0.3609(2) 0.1142(19) Uiso 1.000000 R
H15g H 0.19666(19) 0.58026(19) 0.4161(2) 0.1142(19) Uiso 1.000000 R
C153 C 0.24528(19) 0.63719(18) 0.4025(2) 0.0931(15) Uani 1.000000 .
H15h H 0.28471(19) 0.62663(18) 0.4216(2) 0.1118(17) Uiso 1.000000 R
H15i H 0.25581(19) 0.65565(18) 0.3683(2) 0.1118(17) Uiso 1.000000 R
C154 C 0.2117(3) 0.6664(3) 0.4451(4) 0.153(3) Uani 1.000000 .
H15j H 0.1744(3) 0.6793(3) 0.4246(4) 0.184(3) Uiso 1.000000 R
H15k H 0.1974(3) 0.6471(3) 0.4772(4) 0.184(3) Uiso 1.000000 R
C155 C 0.2472(3) 0.7014(3) 0.4694(5) 0.233(5) Uani 1.000000 .
H15l H 0.2876(18) 0.6898(7) 0.484(4) 0.350(8) Uiso 1.000000 GR
H15m H 0.253(4) 0.7244(16) 0.4395(12) 0.350(8) Uiso 1.000000 GR
H15n H 0.225(2) 0.715(2) 0.502(3) 0.350(8) Uiso 1.000000 GR
N1 N 0.64195(8) 0.11508(6) 0.17445(8) 0.0195(4) Uani 1.000000 .
N2 N 0.66096(9) 0.05753(6) 0.24378(8) 0.0234(4) Uani 1.000000 .
H2 H 0.62157(9) 0.05646(6) 0.25236(8) 0.0281(5) Uiso 1.000000 R
N3 N 0.83197(8) 0.09223(6) 0.05516(8) 0.0216(4) Uani 1.000000 .
N4 N 0.92740(9) 0.07173(6) 0.02045(8) 0.0270(4) Uani 1.000000 .
N5 N 0.60727(8) 0.20782(6) -0.04494(8) 0.0226(4) Uani 1.000000 .
N6 N 0.58506(9) 0.24395(7) -0.13306(8) 0.0289(4) Uani 1.000000 .
N7 N 0.76340(8) 0.27941(6) 0.16382(7) 0.0190(4) Uani 1.000000 .
N8 N 0.83018(8) 0.34048(6) 0.16672(8) 0.0214(4) Uani 1.000000 .
N9 N 0.88399(8) 0.28873(6) -0.08104(7) 0.0197(4) Uani 1.000000 .
N10 N 0.96554(8) 0.33920(6) -0.08713(8) 0.0231(4) Uani 1.000000 .
O1 O 0.74190(7) 0.11677(5) 0.08948(6) 0.0230(3) Uani 1.000000 .
O2 O 0.78317(7) 0.15239(5) 0.01335(6) 0.0225(3) Uani 1.000000 .
O3 O 0.62990(7) 0.17652(5) 0.04330(6) 0.0238(3) Uani 1.000000 .
O4 O 0.69088(7) 0.23157(5) 0.01080(6) 0.0213(3) Uani 1.000000 .
O5 O 0.70113(7) 0.21795(5) 0.15725(6) 0.0220(3) Uani 1.000000 .
O6 O 0.78942(7) 0.21870(5) 0.10912(6) 0.0198(3) Uani 1.000000 .
O7 O 0.80689(7) 0.23744(5) -0.06932(6) 0.0260(3) Uani 1.000000 .
O8 O 0.85363(7) 0.26634(5) 0.00967(6) 0.0216(3) Uani 1.000000 .
Fe2 Fe 0.678499(14) 0.160244(10) 0.116284(13) 0.01806(7) Uani 1.000000 .
Fe1 Fe 0.783327(14) 0.219709(10) 0.019145(13) 0.01802(7) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C6 C1 C2 121.4(2) . . ?
N1 C1 C2 119.02(19) . . ?
N1 C1 C6 119.53(19) . . ?
C3 C2 C1 118.0(2) . . ?
C7 C2 C1 121.7(2) . . ?
C7 C2 C3 120.1(2) . . ?
H3 C3 C2 119.56(15) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.56(15) . . ?
H4 C4 C3 119.78(15) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.78(15) . . ?
H5 C5 C4 119.49(15) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.49(14) . . ?
C5 C6 C1 118.2(2) . . ?
C10 C6 C1 122.4(2) . . ?
C10 C6 C5 119.3(2) . . ?
H7 C7 C2 107.99(13) . . ?
C8 C7 C2 110.1(2) . . ?
C8 C7 H7 107.99(16) . . ?
C9 C7 C2 113.9(2) . . ?
C9 C7 H7 107.99(15) . . ?
C9 C7 C8 108.7(2) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 C6 108.20(12) . . ?
C11 C10 C6 111.87(19) . . ?
C11 C10 H10 108.20(13) . . ?
C12 C10 C6 109.02(19) . . ?
C12 C10 H10 108.20(12) . . ?
C12 C10 C11 111.24(19) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
N1 C13 H13 116.83(12) . . ?
N2 C13 H13 116.83(12) . . ?
N2 C13 N1 126.3(2) . . ?
C19 C14 C15 122.3(2) . . ?
N2 C14 C15 119.5(2) . . ?
N2 C14 C19 118.2(2) . . ?
C16 C15 C14 117.3(2) . . ?
C23 C15 C14 122.3(2) . . ?
C23 C15 C16 120.1(2) . . ?
H16 C16 C15 119.32(15) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.32(15) . . ?
H17 C17 C16 119.82(15) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.82(14) . . ?
H18 C18 C17 119.62(14) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.62(14) . . ?
C18 C19 C14 117.8(2) . . ?
C20 C19 C14 121.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
H20 C20 C19 107.95(12) . . ?
C21 C20 C19 113.2(2) . . ?
C21 C20 H20 107.95(13) . . ?
C22 C20 C19 110.4(2) . . ?
C22 C20 H20 107.95(13) . . ?
C22 C20 C21 109.2(2) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23 C23 C15 108.59(13) . . ?
C24 C23 C15 113.4(2) . . ?
C24 C23 H23 108.59(14) . . ?
C25 C23 C15 108.1(2) . . ?
C25 C23 H23 108.59(15) . . ?
C25 C23 C24 109.4(2) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C23 109.5 . . ?
H25b C25 C23 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C23 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
O1 C26 N3 115.86(19) . . ?
O2 C26 N3 117.58(19) . . ?
O2 C26 O1 126.5(2) . . ?
C32 C27 C28 123.3(2) . . ?
N3 C27 C28 118.4(2) . . ?
N3 C27 C32 118.3(2) . . ?
C29 C28 C27 116.8(2) . . ?
C33 C28 C27 123.2(2) . . ?
C33 C28 C29 120.1(2) . . ?
H29 C29 C28 119.44(15) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.44(14) . . ?
H30 C30 C29 119.62(14) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.62(15) . . ?
H31 C31 C30 119.70(15) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.70(15) . . ?
C31 C32 C27 117.5(2) . . ?
C36 C32 C27 122.6(2) . . ?
C36 C32 C31 119.9(2) . . ?
H33 C33 C28 107.86(12) . . ?
C34 C33 C28 111.0(2) . . ?
C34 C33 H33 107.86(13) . . ?
C35 C33 C28 112.2(2) . . ?
C35 C33 H33 107.86(14) . . ?
C35 C33 C34 109.9(2) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36 C36 C32 107.51(13) . . ?
C37 C36 C32 110.6(2) . . ?
C37 C36 H36 107.51(15) . . ?
C38 C36 C32 112.4(2) . . ?
C38 C36 H36 107.51(15) . . ?
C38 C36 C37 111.0(2) . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
N3 C39 H39 119.37(12) . . ?
N4 C39 H39 119.37(13) . . ?
N4 C39 N3 121.3(2) . . ?
C45 C40 C41 122.3(2) . . ?
N4 C40 C41 118.7(2) . . ?
N4 C40 C45 118.9(2) . . ?
C42 C41 C40 117.7(2) . . ?
C46 C41 C40 121.4(2) . . ?
C46 C41 C42 120.9(2) . . ?
H42 C42 C41 119.70(17) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.70(17) . . ?
H43 C43 C42 119.64(17) . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.64(15) . . ?
H44 C44 C43 119.51(15) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.51(17) . . ?
C44 C45 C40 117.7(3) . . ?
C49 C45 C40 120.1(2) . . ?
C49 C45 C44 122.2(2) . . ?
H46 C46 C41 107.03(14) . . ?
C47 C46 C41 111.1(2) . . ?
C47 C46 H46 107.03(14) . . ?
C48 C46 C41 114.0(2) . . ?
C48 C46 H46 107.03(15) . . ?
C48 C46 C47 110.3(2) . . ?
H47a C47 C46 109.5 . . ?
H47b C47 C46 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C46 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C46 109.5 . . ?
H48b C48 C46 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C46 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49 C49 C45 107.53(13) . . ?
C50 C49 C45 110.7(2) . . ?
C50 C49 H49 107.53(15) . . ?
C51 C49 C45 113.8(2) . . ?
C51 C49 H49 107.53(15) . . ?
C51 C49 C50 109.5(2) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
O3 C52 N5 116.16(19) . . ?
O4 C52 N5 118.03(19) . . ?
O4 C52 O3 125.79(19) . . ?
C58 C53 C54 122.5(2) . . ?
N5 C53 C54 119.4(2) . . ?
N5 C53 C58 118.1(2) . . ?
C55 C54 C53 117.7(2) . . ?
C59 C54 C53 122.8(2) . . ?
C59 C54 C55 119.4(2) . . ?
H55 C55 C54 119.44(16) . . ?
C56 C55 C54 121.1(3) . . ?
C56 C55 H55 119.44(15) . . ?
H56 C56 C55 119.88(15) . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.88(15) . . ?
H57 C57 C56 119.34(15) . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.34(16) . . ?
C57 C58 C53 117.1(2) . . ?
C62 C58 C53 122.4(2) . . ?
C62 C58 C57 120.5(2) . . ?
H59 C59 C54 107.61(13) . . ?
C60 C59 C54 111.5(2) . . ?
C60 C59 H59 107.61(15) . . ?
C61 C59 C54 110.9(2) . . ?
C61 C59 H59 107.61(14) . . ?
C61 C59 C60 111.3(2) . . ?
H60a C60 C59 109.5 . . ?
H60b C60 C59 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C59 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61a C61 C59 109.5 . . ?
H61b C61 C59 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C59 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H62 C62 C58 107.77(13) . . ?
C63 C62 C58 113.0(2) . . ?
C63 C62 H62 107.77(16) . . ?
C64 C62 C58 111.1(2) . . ?
C64 C62 H62 107.77(15) . . ?
C64 C62 C63 109.2(2) . . ?
H63a C63 C62 109.5 . . ?
H63b C63 C62 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C62 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H64a C64 C62 109.5 . . ?
H64b C64 C62 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 C62 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
N5 C65 H65 119.44(12) . . ?
N6 C65 H65 119.44(13) . . ?
N6 C65 N5 121.1(2) . . ?
C71 C66 C67 121.5(2) . . ?
N6 C66 C67 118.3(2) . . ?
N6 C66 C71 120.0(2) . . ?
C68 C67 C66 117.6(3) . . ?
C72 C67 C66 120.2(2) . . ?
C72 C67 C68 122.2(2) . . ?
H68 C68 C67 119.14(17) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.14(16) . . ?
H69 C69 C68 119.96(16) . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 119.96(17) . . ?
H70 C70 C69 119.59(17) . . ?
C71 C70 C69 120.8(3) . . ?
C71 C70 H70 119.59(18) . . ?
C70 C71 C66 118.2(3) . . ?
C75 C71 C66 121.7(2) . . ?
C75 C71 C70 120.0(3) . . ?
H72 C72 C67 107.21(13) . . ?
C73 C72 C67 111.3(2) . . ?
C73 C72 H72 107.21(14) . . ?
C74 C72 C67 113.4(2) . . ?
C74 C72 H72 107.21(16) . . ?
C74 C72 C73 110.2(2) . . ?
H73a C73 C72 109.5 . . ?
H73b C73 C72 109.5 . . ?
H73b C73 H73a 109.5 . . ?
H73c C73 C72 109.5 . . ?
H73c C73 H73a 109.5 . . ?
H73c C73 H73b 109.5 . . ?
H74a C74 C72 109.5 . . ?
H74b C74 C72 109.5 . . ?
H74b C74 H74a 109.5 . . ?
H74c C74 C72 109.5 . . ?
H74c C74 H74a 109.5 . . ?
H74c C74 H74b 109.5 . . ?
H75 C75 C71 107.25(15) . . ?
C76 C75 C71 110.8(3) . . ?
C76 C75 H75 107.2(2) . . ?
C77 C75 C71 112.2(2) . . ?
C77 C75 H75 107.2(2) . . ?
C77 C75 C76 111.9(3) . . ?
H76a C76 C75 109.5 . . ?
H76b C76 C75 109.5 . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 C75 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 109.5 . . ?
H77a C77 C75 109.5 . . ?
H77b C77 C75 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 C75 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
O5 C78 N7 117.12(18) . . ?
O6 C78 N7 118.58(18) . . ?
O6 C78 O5 124.31(19) . . ?
C84 C79 C80 122.7(2) . . ?
N7 C79 C80 118.18(18) . . ?
N7 C79 C84 119.08(19) . . ?
C81 C80 C79 117.4(2) . . ?
C85 C80 C79 122.45(19) . . ?
C85 C80 C81 120.1(2) . . ?
H81 C81 C80 119.51(14) . . ?
C82 C81 C80 121.0(2) . . ?
C82 C81 H81 119.51(15) . . ?
H82 C82 C81 119.70(15) . . ?
C83 C82 C81 120.6(2) . . ?
C83 C82 H82 119.70(14) . . ?
H83 C83 C82 119.53(14) . . ?
C84 C83 C82 120.9(2) . . ?
C84 C83 H83 119.53(14) . . ?
C83 C84 C79 117.4(2) . . ?
C88 C84 C79 121.5(2) . . ?
C88 C84 C83 121.1(2) . . ?
H85 C85 C80 108.01(12) . . ?
C86 C85 C80 110.36(19) . . ?
C86 C85 H85 108.01(13) . . ?
C87 C85 C80 112.37(19) . . ?
C87 C85 H85 108.01(14) . . ?
C87 C85 C86 109.93(19) . . ?
H86a C86 C85 109.5 . . ?
H86b C86 C85 109.5 . . ?
H86b C86 H86a 109.5 . . ?
H86c C86 C85 109.5 . . ?
H86c C86 H86a 109.5 . . ?
H86c C86 H86b 109.5 . . ?
H87a C87 C85 109.5 . . ?
H87b C87 C85 109.5 . . ?
H87b C87 H87a 109.5 . . ?
H87c C87 C85 109.5 . . ?
H87c C87 H87a 109.5 . . ?
H87c C87 H87b 109.5 . . ?
H88 C88 C84 107.04(12) . . ?
C89 C88 C84 111.1(2) . . ?
C89 C88 H88 107.04(16) . . ?
C90 C88 C84 114.3(2) . . ?
C90 C88 H88 107.04(17) . . ?
C90 C88 C89 110.0(2) . . ?
H89a C89 C88 109.5 . . ?
H89b C89 C88 109.5 . . ?
H89b C89 H89a 109.5 . . ?
H89c C89 C88 109.5 . . ?
H89c C89 H89a 109.5 . . ?
H89c C89 H89b 109.5 . . ?
H90a C90 C88 109.5 . . ?
H90b C90 C88 109.5 . . ?
H90b C90 H90a 109.5 . . ?
H90c C90 C88 109.5 . . ?
H90c C90 H90a 109.5 . . ?
H90c C90 H90b 109.5 . . ?
N7 C91 H91 119.30(11) . . ?
N8 C91 H91 119.30(13) . . ?
N8 C91 N7 121.40(19) . . ?
C97 C92 C93 121.5(2) . . ?
N8 C92 C93 118.4(2) . . ?
N8 C92 C97 119.9(2) . . ?
C94 C93 C92 117.9(2) . . ?
C98 C93 C92 120.0(2) . . ?
C98 C93 C94 122.1(2) . . ?
H94 C94 C93 119.38(16) . . ?
C95 C94 C93 121.2(3) . . ?
C95 C94 H94 119.38(15) . . ?
H95 C95 C94 119.92(15) . . ?
C96 C95 C94 120.2(2) . . ?
C96 C95 H95 119.92(16) . . ?
H96 C96 C95 119.32(16) . . ?
C97 C96 C95 121.4(3) . . ?
C97 C96 H96 119.32(16) . . ?
C96 C97 C92 117.8(2) . . ?
C101 C97 C92 122.1(2) . . ?
C101 C97 C96 120.1(2) . . ?
H98 C98 C93 107.31(12) . . ?
C99 C98 C93 110.9(2) . . ?
C99 C98 H98 107.31(14) . . ?
C100 C98 C93 113.6(2) . . ?
C100 C98 H98 107.31(14) . . ?
C100 C98 C99 110.2(2) . . ?
H99a C99 C98 109.5 . . ?
H99b C99 C98 109.5 . . ?
H99b C99 H99a 109.5 . . ?
H99c C99 C98 109.5 . . ?
H99c C99 H99a 109.5 . . ?
H99c C99 H99b 109.5 . . ?
H10a C100 C98 109.5 . . ?
H10b C100 C98 109.5 . . ?
H10b C100 H10a 109.5 . . ?
H10c C100 C98 109.5 . . ?
H10c C100 H10a 109.5 . . ?
H10c C100 H10b 109.5 . . ?
H101 C101 C97 107.56(13) . . ?
C102 C101 C97 111.7(2) . . ?
C102 C101 H101 107.56(16) . . ?
C103 C101 C97 112.0(2) . . ?
C103 C101 H101 107.56(16) . . ?
C103 C101 C102 110.3(2) . . ?
H10d C102 C101 109.5 . . ?
H10e C102 C101 109.5 . . ?
H10e C102 H10d 109.5 . . ?
H10f C102 C101 109.5 . . ?
H10f C102 H10d 109.5 . . ?
H10f C102 H10e 109.5 . . ?
H10g C103 C101 109.5 . . ?
H10h C103 C101 109.5 . . ?
H10h C103 H10g 109.5 . . ?
H10i C103 C101 109.5 . . ?
H10i C103 H10g 109.5 . . ?
H10i C103 H10h 109.5 . . ?
O7 C104 N9 119.21(18) . . ?
O8 C104 N9 119.51(19) . . ?
O8 C104 O7 121.28(19) . . ?
C110 C105 C106 122.7(2) . . ?
N9 C105 C106 118.29(19) . . ?
N9 C105 C110 119.03(19) . . ?
C107 C106 C105 117.5(2) . . ?
C111 C106 C105 120.9(2) . . ?
C111 C106 C107 121.5(2) . . ?
H107 C107 C106 119.40(14) . . ?
C108 C107 C106 121.2(2) . . ?
C108 C107 H107 119.40(14) . . ?
H108 C108 C107 119.93(14) . . ?
C109 C108 C107 120.1(2) . . ?
C109 C108 H108 119.93(14) . . ?
H109 C109 C108 119.46(14) . . ?
C110 C109 C108 121.1(2) . . ?
C110 C109 H109 119.46(14) . . ?
C109 C110 C105 117.4(2) . . ?
C114 C110 C105 122.7(2) . . ?
C114 C110 C109 119.8(2) . . ?
H111 C111 C106 107.57(12) . . ?
C112 C111 C106 110.97(19) . . ?
C112 C111 H111 107.57(13) . . ?
C113 C111 C106 113.4(2) . . ?
C113 C111 H111 107.57(14) . . ?
C113 C111 C112 109.5(2) . . ?
H11d C112 C111 109.5 . . ?
H11e C112 C111 109.5 . . ?
H11e C112 H11d 109.5 . . ?
H11f C112 C111 109.5 . . ?
H11f C112 H11d 109.5 . . ?
H11f C112 H11e 109.5 . . ?
H11g C113 C111 109.5 . . ?
H11h C113 C111 109.5 . . ?
H11h C113 H11g 109.5 . . ?
H11i C113 C111 109.5 . . ?
H11i C113 H11g 109.5 . . ?
H11i C113 H11h 109.5 . . ?
H114 C114 C110 107.75(12) . . ?
C115 C114 C110 112.40(19) . . ?
C115 C114 H114 107.75(15) . . ?
C116 C114 C110 110.5(2) . . ?
C116 C114 H114 107.75(14) . . ?
C116 C114 C115 110.5(2) . . ?
H11j C115 C114 109.5 . . ?
H11k C115 C114 109.5 . . ?
H11k C115 H11j 109.5 . . ?
H11l C115 C114 109.5 . . ?
H11l C115 H11j 109.5 . . ?
H11l C115 H11k 109.5 . . ?
H11m C116 C114 109.5 . . ?
H11n C116 C114 109.5 . . ?
H11n C116 H11m 109.5 . . ?
H11o C116 C114 109.5 . . ?
H11o C116 H11m 109.5 . . ?
H11o C116 H11n 109.5 . . ?
N9 C117 H117 119.36(11) . . ?
N10 C117 H117 119.36(13) . . ?
N10 C117 N9 121.3(2) . . ?
C123 C118 C119 120.5(2) . . ?
N10 C118 C119 117.2(2) . . ?
N10 C118 C123 122.1(2) . . ?
C120 C119 C118 118.6(2) . . ?
C124 C119 C118 121.7(2) . . ?
C124 C119 C120 119.7(2) . . ?
H120 C120 C119 119.15(17) . . ?
C121 C120 C119 121.7(3) . . ?
C121 C120 H120 119.15(16) . . ?
H121 C121 C120 120.23(16) . . ?
C122 C121 C120 119.5(2) . . ?
C122 C121 H121 120.23(17) . . ?
H122 C122 C121 119.25(17) . . ?
C123 C122 C121 121.5(3) . . ?
C123 C122 H122 119.25(16) . . ?
C122 C123 C118 118.0(2) . . ?
C127 C123 C118 123.5(2) . . ?
C127 C123 C122 118.5(2) . . ?
H124 C124 C119 108.01(13) . . ?
C125 C124 C119 112.3(2) . . ?
C125 C124 H124 108.01(16) . . ?
C126 C124 C119 110.8(2) . . ?
C126 C124 H124 108.01(15) . . ?
C126 C124 C125 109.6(2) . . ?
H12d C125 C124 109.5 . . ?
H12e C125 C124 109.5 . . ?
H12e C125 H12d 109.5 . . ?
H12f C125 C124 109.5 . . ?
H12f C125 H12d 109.5 . . ?
H12f C125 H12e 109.5 . . ?
H12g C126 C124 109.5 . . ?
H12h C126 C124 109.5 . . ?
H12h C126 H12g 109.5 . . ?
H12i C126 C124 109.5 . . ?
H12i C126 H12g 109.5 . . ?
H12i C126 H12h 109.5 . . ?
H127 C127 C123 108.05(13) . . ?
C128 C127 C123 110.8(2) . . ?
C128 C127 H127 108.05(15) . . ?
C129 C127 C123 111.5(2) . . ?
C129 C127 H127 108.05(15) . . ?
C129 C127 C128 110.3(2) . . ?
H12j C128 C127 109.5 . . ?
H12k C128 C127 109.5 . . ?
H12k C128 H12j 109.5 . . ?
H12l C128 C127 109.5 . . ?
H12l C128 H12j 109.5 . . ?
H12l C128 H12k 109.5 . . ?
H12m C129 C127 109.5 . . ?
H12n C129 C127 109.5 . . ?
H12n C129 H12m 109.5 . . ?
H12o C129 C127 109.5 . . ?
H12o C129 H12m 109.5 . . ?
H12o C129 H12n 109.5 . . ?
H14b C144 H14a 109.5 . . ?
H14c C144 H14a 109.5 . . ?
H14c C144 H14b 109.5 . . ?
C145 C144 H14a 109.5 . . ?
C145 C144 H14b 109.5 . . ?
C145 C144 H14c 109.5 . . ?
H14d C145 C144 108.9(4) . . ?
H14e C145 C144 108.9(6) . . ?
H14e C145 H14d 107.8 . . ?
C146 C145 C144 113.2(8) . . ?
C146 C145 H14d 108.9(3) . . ?
C146 C145 H14e 108.9(4) . . ?
H14f C146 C145 109.2(5) . . ?
H14g C146 C145 109.2(4) . . ?
H14g C146 H14f 107.9 . . ?
C147 C146 C145 111.9(5) . . ?
C147 C146 H14f 109.2(4) . . ?
C147 C146 H14g 109.2(3) . . ?
H14h C147 C146 108.7(3) . . ?
H14i C147 C146 108.7(4) . . ?
H14i C147 H14h 107.6 . . ?
C148 C147 C146 114.4(4) . . ?
C148 C147 H14h 108.7(3) . . ?
C148 C147 H14i 108.7(3) . . ?
H14j C148 C147 108.7(3) . . ?
H14k C148 C147 108.7(3) . . ?
H14k C148 H14j 107.6 . . ?
C149 C148 C147 114.2(4) . . ?
C149 C148 H14j 108.7(3) . . ?
C149 C148 H14k 108.7(3) . . ?
H14l C149 C148 109.5 . . ?
H14m C149 C148 109.5 . . ?
H14m C149 H14l 109.5 . . ?
H14n C149 C148 109.5 . . ?
H14n C149 H14l 109.5 . . ?
H14n C149 H14m 109.5 . . ?
H15b C150 H15a 109.5 . . ?
H15c C150 H15a 109.5 . . ?
H15c C150 H15b 109.5 . . ?
C151 C150 H15a 109.5 . . ?
C151 C150 H15b 109.5 . . ?
C151 C150 H15c 109.5 . . ?
H15d C151 C150 108.0(3) . . ?
H15e C151 C150 108.0(3) . . ?
H15e C151 H15d 107.3 . . ?
C152 C151 C150 117.0(5) . . ?
C152 C151 H15d 108.0(2) . . ?
C152 C151 H15e 108.0(2) . . ?
H15f C152 C151 108.7(2) . . ?
H15g C152 C151 108.7(2) . . ?
H15g C152 H15f 107.6 . . ?
C153 C152 C151 114.2(4) . . ?
C153 C152 H15f 108.7(2) . . ?
C153 C152 H15g 108.7(3) . . ?
H15h C153 C152 108.8(2) . . ?
H15i C153 C152 108.8(3) . . ?
H15i C153 H15h 107.7 . . ?
C154 C153 C152 113.7(5) . . ?
C154 C153 H15h 108.8(3) . . ?
C154 C153 H15i 108.8(4) . . ?
H15j C154 C153 108.6(3) . . ?
H15k C154 C153 108.6(4) . . ?
H15k C154 H15j 107.6 . . ?
C155 C154 C153 114.7(5) . . ?
C155 C154 H15j 108.6(5) . . ?
C155 C154 H15k 108.6(6) . . ?
H15l C155 C154 109.5 . . ?
H15m C155 C154 109.5 . . ?
H15m C155 H15l 109.5 . . ?
H15n C155 C154 109.5 . . ?
H15n C155 H15l 109.5 . . ?
H15n C155 H15m 109.5 . . ?
C13 N1 C1 117.51(17) . . ?
Fe2 N1 C1 122.08(13) . . ?
Fe2 N1 C13 120.39(14) . . ?
C14 N2 C13 123.09(18) . . ?
H2 N2 C13 118.46(12) . . ?
H2 N2 C14 118.46(11) . . ?
C27 N3 C26 120.04(17) . . ?
C39 N3 C26 119.65(18) . . ?
C39 N3 C27 120.07(18) . . ?
C40 N4 C39 116.93(19) . . ?
C53 N5 C52 120.24(18) . . ?
C65 N5 C52 119.63(18) . . ?
C65 N5 C53 120.12(17) . . ?
C66 N6 C65 117.6(2) . . ?
C79 N7 C78 121.29(17) . . ?
C91 N7 C78 119.39(17) . . ?
C91 N7 C79 119.20(17) . . ?
C92 N8 C91 116.90(18) . . ?
C105 N9 C104 119.20(17) . . ?
C117 N9 C104 120.18(17) . . ?
C117 N9 C105 120.61(17) . . ?
C118 N10 C117 117.41(19) . . ?
Fe2 O1 C26 128.74(14) . . ?
Fe1 O2 C26 130.91(14) . . ?
Fe2 O3 C52 126.06(14) . . ?
Fe1 O4 C52 131.28(14) . . ?
Fe2 O5 C78 115.98(13) . . ?
Fe1 O6 C78 125.15(13) . . ?
Fe1 O7 C104 86.13(12) . . ?
Fe1 O8 C104 90.04(12) . . ?
O1 Fe2 N1 93.48(6) . . ?
O3 Fe2 N1 119.67(7) . . ?
O3 Fe2 O1 104.05(6) . . ?
O5 Fe2 N1 110.32(6) . . ?
O5 Fe2 O1 122.80(6) . . ?
O5 Fe2 O3 106.97(6) . . ?
O4 Fe1 O2 99.72(6) . . ?
O6 Fe1 O2 92.94(6) . . ?
O6 Fe1 O4 96.76(6) . . ?
O7 Fe1 O2 100.42(6) . . ?
O7 Fe1 O4 97.93(6) . . ?
O7 Fe1 O6 158.14(6) . . ?
O8 Fe1 O2 131.32(6) . . ?
O8 Fe1 O4 126.47(6) . . ?
O8 Fe1 O6 95.64(6) . . ?
O8 Fe1 O7 62.55(6) . . ?
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
C1 C2 1.409(3) . ?
C1 C6 1.403(3) . ?
C1 N1 1.449(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.525(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C10 1.516(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.521(3) . ?
C7 C9 1.521(3) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(3) . ?
C10 C12 1.533(3) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13 0.9500 . ?
C13 N1 1.305(3) . ?
C13 N2 1.336(3) . ?
C14 C15 1.401(3) . ?
C14 C19 1.408(3) . ?
C14 N2 1.449(3) . ?
C15 C16 1.391(3) . ?
C15 C23 1.524(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.520(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(3) . ?
C20 C22 1.533(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(4) . ?
C23 C25 1.534(4) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 N3 1.388(3) . ?
C26 O1 1.261(3) . ?
C26 O2 1.260(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.392(3) . ?
C27 N3 1.451(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.517(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(3) . ?
C32 C36 1.516(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.535(3) . ?
C33 C35 1.535(3) . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.526(4) . ?
C36 C38 1.532(3) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39 0.9500 . ?
C39 N3 1.393(3) . ?
C39 N4 1.264(3) . ?
C40 C41 1.396(4) . ?
C40 C45 1.397(3) . ?
C40 N4 1.433(3) . ?
C41 C42 1.407(3) . ?
C41 C46 1.513(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(4) . ?
C45 C49 1.515(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.527(4) . ?
C46 C48 1.533(4) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.529(4) . ?
C49 C51 1.538(4) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 N5 1.393(3) . ?
C52 O3 1.264(3) . ?
C52 O4 1.259(3) . ?
C53 C54 1.394(3) . ?
C53 C58 1.403(3) . ?
C53 N5 1.446(3) . ?
C54 C55 1.393(3) . ?
C54 C59 1.513(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(3) . ?
C58 C62 1.520(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.526(4) . ?
C59 C61 1.534(4) . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C61 H61a 0.9800 . ?
C61 H61b 0.9800 . ?
C61 H61c 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.534(4) . ?
C62 C64 1.531(4) . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C64 H64a 0.9800 . ?
C64 H64b 0.9800 . ?
C64 H64c 0.9800 . ?
C65 H65 0.9500 . ?
C65 N5 1.396(3) . ?
C65 N6 1.262(3) . ?
C66 C67 1.407(4) . ?
C66 C71 1.399(4) . ?
C66 N6 1.432(3) . ?
C67 C68 1.390(4) . ?
C67 C72 1.516(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(4) . ?
C71 C75 1.519(4) . ?
C72 H72 1.0000 . ?
C72 C73 1.532(4) . ?
C72 C74 1.529(4) . ?
C73 H73a 0.9800 . ?
C73 H73b 0.9800 . ?
C73 H73c 0.9800 . ?
C74 H74a 0.9800 . ?
C74 H74b 0.9800 . ?
C74 H74c 0.9800 . ?
C75 H75 1.0000 . ?
C75 C76 1.516(5) . ?
C75 C77 1.508(4) . ?
C76 H76a 0.9800 . ?
C76 H76b 0.9800 . ?
C76 H76c 0.9800 . ?
C77 H77a 0.9800 . ?
C77 H77b 0.9800 . ?
C77 H77c 0.9800 . ?
C78 N7 1.389(3) . ?
C78 O5 1.269(3) . ?
C78 O6 1.262(2) . ?
C79 C80 1.403(3) . ?
C79 C84 1.400(3) . ?
C79 N7 1.447(3) . ?
C80 C81 1.392(3) . ?
C80 C85 1.522(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.378(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.384(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.392(3) . ?
C84 C88 1.516(3) . ?
C85 H85 1.0000 . ?
C85 C86 1.527(3) . ?
C85 C87 1.525(3) . ?
C86 H86a 0.9800 . ?
C86 H86b 0.9800 . ?
C86 H86c 0.9800 . ?
C87 H87a 0.9800 . ?
C87 H87b 0.9800 . ?
C87 H87c 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.521(4) . ?
C88 C90 1.521(3) . ?
C89 H89a 0.9800 . ?
C89 H89b 0.9800 . ?
C89 H89c 0.9800 . ?
C90 H90a 0.9800 . ?
C90 H90b 0.9800 . ?
C90 H90c 0.9800 . ?
C91 H91 0.9500 . ?
C91 N7 1.392(3) . ?
C91 N8 1.263(3) . ?
C92 C93 1.409(3) . ?
C92 C97 1.407(3) . ?
C92 N8 1.433(3) . ?
C93 C94 1.396(3) . ?
C93 C98 1.508(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.378(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.377(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.396(3) . ?
C97 C101 1.521(4) . ?
C98 H98 1.0000 . ?
C98 C99 1.534(3) . ?
C98 C100 1.534(3) . ?
C99 H99a 0.9800 . ?
C99 H99b 0.9800 . ?
C99 H99c 0.9800 . ?
C100 H10a 0.9800 . ?
C100 H10b 0.9800 . ?
C100 H10c 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.525(4) . ?
C101 C103 1.525(4) . ?
C102 H10d 0.9800 . ?
C102 H10e 0.9800 . ?
C102 H10f 0.9800 . ?
C103 H10g 0.9800 . ?
C103 H10h 0.9800 . ?
C103 H10i 0.9800 . ?
C104 N9 1.387(3) . ?
C104 O7 1.255(3) . ?
C104 O8 1.274(3) . ?
C105 C106 1.405(3) . ?
C105 C110 1.395(3) . ?
C105 N9 1.452(3) . ?
C106 C107 1.386(3) . ?
C106 C111 1.520(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.383(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.385(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.393(3) . ?
C110 C114 1.526(3) . ?
C111 H111 1.0000 . ?
C111 C112 1.532(3) . ?
C111 C113 1.530(3) . ?
C112 H11d 0.9800 . ?
C112 H11e 0.9800 . ?
C112 H11f 0.9800 . ?
C113 H11g 0.9800 . ?
C113 H11h 0.9800 . ?
C113 H11i 0.9800 . ?
C114 H114 1.0000 . ?
C114 C115 1.524(3) . ?
C114 C116 1.530(3) . ?
C115 H11j 0.9800 . ?
C115 H11k 0.9800 . ?
C115 H11l 0.9800 . ?
C116 H11m 0.9800 . ?
C116 H11n 0.9800 . ?
C116 H11o 0.9800 . ?
C117 H117 0.9500 . ?
C117 N9 1.394(3) . ?
C117 N10 1.267(3) . ?
C118 C119 1.409(3) . ?
C118 C123 1.405(3) . ?
C118 N10 1.429(3) . ?
C119 C120 1.389(4) . ?
C119 C124 1.510(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.377(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.406(3) . ?
C123 C127 1.518(4) . ?
C124 H124 1.0000 . ?
C124 C125 1.533(4) . ?
C124 C126 1.537(3) . ?
C125 H12d 0.9800 . ?
C125 H12e 0.9800 . ?
C125 H12f 0.9800 . ?
C126 H12g 0.9800 . ?
C126 H12h 0.9800 . ?
C126 H12i 0.9800 . ?
C127 H127 1.0000 . ?
C127 C128 1.526(4) . ?
C127 C129 1.531(4) . ?
C128 H12j 0.9800 . ?
C128 H12k 0.9800 . ?
C128 H12l 0.9800 . ?
C129 H12m 0.9800 . ?
C129 H12n 0.9800 . ?
C129 H12o 0.9800 . ?
C144 H14a 0.9800 . ?
C144 H14b 0.9800 . ?
C144 H14c 0.9800 . ?
C144 C145 1.434(9) . ?
C145 H14d 0.9900 . ?
C145 H14e 0.9900 . ?
C145 C146 1.488(8) . ?
C146 H14f 0.9900 . ?
C146 H14g 0.9900 . ?
C146 C147 1.532(6) . ?
C147 H14h 0.9900 . ?
C147 H14i 0.9900 . ?
C147 C148 1.497(6) . ?
C148 H14j 0.9900 . ?
C148 H14k 0.9900 . ?
C148 C149 1.501(6) . ?
C149 H14l 0.9800 . ?
C149 H14m 0.9800 . ?
C149 H14n 0.9800 . ?
C150 H15a 0.9800 . ?
C150 H15b 0.9800 . ?
C150 H15c 0.9800 . ?
C150 C151 1.556(7) . ?
C151 H15d 0.9900 . ?
C151 H15e 0.9900 . ?
C151 C152 1.510(7) . ?
C152 H15f 0.9900 . ?
C152 H15g 0.9900 . ?
C152 C153 1.474(7) . ?
C153 H15h 0.9900 . ?
C153 H15i 0.9900 . ?
C153 C154 1.512(8) . ?
C154 H15j 0.9900 . ?
C154 H15k 0.9900 . ?
C154 C155 1.395(9) . ?
C155 H15l 0.9800 . ?
C155 H15m 0.9800 . ?
C155 H15n 0.9800 . ?
N1 Fe2 2.0691(17) . ?
N2 H2 0.8800 . ?
O1 Fe2 1.9964(15) . ?
O2 Fe1 2.0069(15) . ?
O3 Fe2 1.9916(15) . ?
O4 Fe1 2.0242(15) . ?
O5 Fe2 2.0055(15) . ?
O6 Fe1 2.0555(15) . ?
O7 Fe1 2.1708(16) . ?
O8 Fe1 2.0721(15) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1051.9 190.7 '4 C6H14'
2 0.500 0.500 0.000 1051.9 190.7 '4 C6H14'
3 0.170 0.591 0.519 61.2 0.0 '0 C6H14'
4 0.330 0.091 0.981 61.2 0.0 '0 C6H14'
5 0.670 0.909 0.019 61.2 0.0 '0 C6H14'
6 0.830 0.409 0.481 61.2 0.0 '0 C6H14'
