#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:48:24 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134219.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_4134219
loop_
_publ_author_name
'Bar, Arun K.'
'Heras Ojea, María José'
'Tang, Jinkui'
'Layfield, Richard A.'
_publ_section_title
;
 Coupling of Nitric Oxide and Release of Nitrous Oxide from
 Rare-Earth-Dinitrosyliron Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13571
_journal_year                    2020
_chemical_formula_moiety         'C49 H71 Fe N4 O2 Y'
_chemical_formula_sum            'C49 H71 Fe N4 O2 Y'
_chemical_formula_weight         892.86
_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     dual
_audit_creation_date             2018-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                100.680(4)
_cell_angle_beta                 109.484(5)
_cell_angle_gamma                92.982(4)
_cell_formula_units_Z            4
_cell_length_a                   14.1543(8)
_cell_length_b                   19.3278(8)
_cell_length_c                   21.0046(9)
_cell_measurement_reflns_used    11860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.4080
_cell_measurement_theta_min      2.5604
_cell_volume                     5283.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29681
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.337
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       rod
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         18694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0594
_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)+(0.0317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12461
_reflns_number_total             18694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13571_si_005.cif
_cod_data_source_block           2018ab119
_cod_database_code               4134219
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C16(H16), C28(H28), C62(H62), C65(H65), C77(H77), C74(H74)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C8(H8), C22(H22), C9(H9), C20(H20), C52(H52), C21(H21),
 C57(H57), C69(H69), C58(H58), C70(H70), C71(H71), C59(H59)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C),
 C34(H34A,H34B,H34C), C48(H48A,H48B,H48C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C78(H78A,
 H78B,H78C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C), C44(H44A,H44B,H44C),
 C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C76(H76A,H76B,H76C), C26(H26A,H26B,
 H26C), C12(H12A,H12B,H12C), C46(H46A,H46B,H46C), C64(H64A,H64B,H64C), C63(H63A,
 H63B,H63C), C24(H24A,H24B,H24C), C61(H61A,H61B,H61C), C66(H66A,H66B,H66C),
 C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C94(H94A,H94B,H94C), C86(H86A,H86B,
 H86C), C73(H73A,H73B,H73C), C92(H92A,H92B,H92C), C82(H82A,H82B,H82C), C79(H79A,
 H79B,H79C), C98(H98A,H98B,H98C), C84(H84A,H84B,H84C), C75(H75A,H75B,H75C),
 C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Y1 Y 0.05535(3) 0.77471(2) 0.11616(2) 0.03371(10) Uani 1 1 d . . . . .
Y2 Y 0.71891(4) 0.76495(3) 0.70363(2) 0.04317(12) Uani 1 1 d . . . . .
Fe1 Fe 0.30143(5) 0.74545(4) 0.05168(4) 0.02810(16) Uani 1 1 d . . . . .
Fe2 Fe 0.40641(6) 0.74055(4) 0.61211(4) 0.03728(18) Uani 1 1 d . . . . .
O2 O 0.1059(3) 0.77893(19) 0.02217(18) 0.0430(8) Uani 1 1 d . . . . .
O1 O 0.2224(3) 0.74568(19) 0.15731(18) 0.0436(8) Uani 1 1 d . . . . .
N3 N 0.3726(3) 0.66198(18) 0.02573(19) 0.0302(8) Uani 1 1 d . . . . .
O4 O 0.5789(3) 0.8226(2) 0.70867(19) 0.0524(10) Uani 1 1 d . . . . .
N4 N 0.4073(3) 0.81054(18) 0.03942(19) 0.0287(8) Uani 1 1 d . . . . .
O3 O 0.5877(3) 0.6853(2) 0.6195(2) 0.0538(10) Uani 1 1 d . . . . .
N7 N 0.2884(3) 0.6884(2) 0.6251(2) 0.0402(10) Uani 1 1 d . . . . .
N8 N 0.3057(3) 0.7703(2) 0.5311(2) 0.0398(9) Uani 1 1 d . . . . .
N2 N 0.1856(3) 0.7651(2) 0.0127(2) 0.0394(10) Uani 1 1 d . . . . .
N1 N 0.2780(3) 0.7419(2) 0.1228(2) 0.0383(9) Uani 1 1 d . . . . .
N5 N 0.4890(3) 0.8021(2) 0.6741(2) 0.0476(11) Uani 1 1 d . . . . .
C7 C 0.4794(3) 0.9049(2) 0.1428(3) 0.0343(10) Uani 1 1 d . . . . .
C6 C 0.4170(3) 0.8840(2) 0.0726(2) 0.0318(10) Uani 1 1 d . . . . .
C18 C 0.3422(3) 0.5958(2) 0.0408(2) 0.0319(10) Uani 1 1 d . . . . .
C37 C 0.0460(4) 0.9108(3) 0.1268(3) 0.0397(11) Uani 1 1 d . . . . .
C19 C 0.3838(4) 0.5872(2) 0.1096(3) 0.0354(11) Uani 1 1 d . . . . .
C39 C -0.0215(4) 0.8904(3) 0.1586(3) 0.0407(12) Uani 1 1 d . . . . .
C23 C 0.2746(4) 0.5433(2) -0.0111(3) 0.0383(11) Uani 1 1 d . . . . .
C35 C 0.1459(4) 0.9034(2) 0.1698(3) 0.0381(11) Uani 1 1 d . . . . .
C4 C 0.4430(3) 0.6610(2) -0.0028(2) 0.0326(10) Uani 1 1 d . . . . .
C11 C 0.3672(3) 0.9334(2) 0.0369(2) 0.0322(10) Uani 1 1 d . . . . .
N6 N 0.4963(3) 0.6929(2) 0.6018(2) 0.0497(11) Uani 1 1 d . . . . .
C49 C -0.0584(4) 0.6627(3) 0.0253(3) 0.0418(12) Uani 1 1 d . . . . .
C41 C 0.0104(4) 0.6374(3) 0.0784(3) 0.0428(12) Uani 1 1 d . . . . .
C2 C 0.4736(3) 0.7920(2) 0.0090(2) 0.0307(10) Uani 1 1 d . . . . .
C10 C 0.3800(4) 1.0038(2) 0.0734(3) 0.0376(11) Uani 1 1 d . . . . .
H10 H 0.3463 1.0372 0.0507 0.045 Uiso 1 1 calc R . . . .
C3 C 0.4843(3) 0.7225(2) -0.0153(2) 0.0324(10) Uani 1 1 d . . . . .
H3 H 0.5234 0.7156 -0.0433 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4900(4) 0.9760(3) 0.1759(3) 0.0434(12) Uani 1 1 d . . . . .
H8 H 0.5313 0.9907 0.2220 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5372(4) 0.8531(3) 0.1825(3) 0.0422(12) Uani 1 1 d . . . . .
H13 H 0.5179 0.8061 0.1514 0.051 Uiso 1 1 calc R . . . .
C67 C 0.3184(4) 0.6427(3) 0.6729(3) 0.0402(12) Uani 1 1 d . . . . .
C55 C 0.3533(4) 0.7993(3) 0.4900(3) 0.0428(12) Uani 1 1 d . . . . .
C22 C 0.2473(4) 0.4808(3) 0.0062(3) 0.0472(14) Uani 1 1 d . . . . .
H22 H 0.2020 0.4451 -0.0279 0.057 Uiso 1 1 calc R . . . .
C25 C 0.2331(4) 0.5512(3) -0.0852(3) 0.0438(12) Uani 1 1 d . . . . .
H25 H 0.2770 0.5891 -0.0902 0.053 Uiso 1 1 calc R . . . .
C51 C 0.1901(4) 0.6880(3) 0.5923(3) 0.0399(11) Uani 1 1 d . . . . .
C16 C 0.3013(4) 0.9129(2) -0.0391(3) 0.0375(11) Uani 1 1 d . . . . .
H16 H 0.3094 0.8640 -0.0572 0.045 Uiso 1 1 calc R . . . .
C28 C 0.4594(4) 0.6433(3) 0.1658(3) 0.0422(12) Uani 1 1 d . . . . .
H28 H 0.4449 0.6892 0.1538 0.051 Uiso 1 1 calc R . . . .
C53 C 0.2060(4) 0.7617(3) 0.5105(3) 0.0412(11) Uani 1 1 d . . . . .
C43 C -0.0146(4) 0.6578(2) 0.1388(3) 0.0404(12) Uani 1 1 d . . . . .
C47 C -0.1237(4) 0.7001(3) 0.0528(3) 0.0436(12) Uani 1 1 d . . . . .
C5 C 0.4863(4) 0.5933(2) -0.0222(3) 0.0408(12) Uani 1 1 d . . . . .
H5A H 0.4947 0.5663 0.0130 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.5506 0.6051 -0.0261 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.4410 0.5658 -0.0656 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.0357(4) 0.8687(3) 0.2193(3) 0.0412(12) Uani 1 1 d . . . . .
C9 C 0.4403(4) 1.0249(3) 0.1411(3) 0.0446(13) Uani 1 1 d . . . . .
H9 H 0.4478 1.0720 0.1639 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3736(4) 0.8731(3) 0.4993(3) 0.0457(13) Uani 1 1 d . . . . .
C45 C -0.0978(4) 0.6965(3) 0.1225(3) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.5438(4) 0.8489(2) 0.0006(3) 0.0375(11) Uani 1 1 d . . . . .
H1A H 0.5046 0.8805 -0.0248 0.056 Uiso 1 1 calc GR . . . .
H1B H 0.5844 0.8271 -0.0241 0.056 Uiso 1 1 calc GR . . . .
H1C H 0.5868 0.8752 0.0453 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.3541(4) 0.5233(3) 0.1232(3) 0.0435(12) Uani 1 1 d . . . . .
H20 H 0.3813 0.5158 0.1679 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3333(4) 0.9611(3) -0.0812(3) 0.0483(13) Uani 1 1 d . . . . .
H17A H 0.3131 1.0072 -0.0709 0.072 Uiso 1 1 calc GR . . . .
H17B H 0.3015 0.9407 -0.1297 0.072 Uiso 1 1 calc GR . . . .
H17C H 0.4054 0.9652 -0.0692 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.1516(4) 0.7260(3) 0.5416(3) 0.0476(13) Uani 1 1 d . . . . .
H52 H 0.0823 0.7278 0.5266 0.057 Uiso 1 1 calc R . . . .
C72 C 0.3466(4) 0.5757(3) 0.6517(3) 0.0486(13) Uani 1 1 d . . . . .
C15 C 0.1900(4) 0.9166(3) -0.0498(3) 0.0474(13) Uani 1 1 d . . . . .
H15A H 0.1674 0.8831 -0.0278 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.1513 0.9054 -0.0984 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.1810 0.9636 -0.0299 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.1386(4) 0.8769(3) 0.2256(3) 0.0443(12) Uani 1 1 d . . . . .
C60 C 0.3757(4) 0.7530(3) 0.4380(3) 0.0445(12) Uani 1 1 d . . . . .
C34 C 0.2406(4) 0.9255(3) 0.1581(3) 0.0539(15) Uani 1 1 d . . . . .
H34A H 0.2953 0.9039 0.1851 0.081 Uiso 1 1 calc GR . . . .
H34B H 0.2561 0.9762 0.1718 0.081 Uiso 1 1 calc GR . . . .
H34C H 0.2313 0.9106 0.1100 0.081 Uiso 1 1 calc GR . . . .
C48 C -0.0654(4) 0.6481(3) -0.0491(3) 0.0519(14) Uani 1 1 d . . . . .
H48A H -0.1213 0.6690 -0.0756 0.078 Uiso 1 1 calc GR . . . .
H48B H -0.0753 0.5978 -0.0670 0.078 Uiso 1 1 calc GR . . . .
H48C H -0.0040 0.6682 -0.0522 0.078 Uiso 1 1 calc GR . . . .
C68 C 0.3208(4) 0.6652(3) 0.7414(3) 0.0439(12) Uani 1 1 d . . . . .
C38 C -0.1305(4) 0.9019(3) 0.1370(3) 0.0578(16) Uani 1 1 d . . . . .
H38A H -0.1587 0.8936 0.0875 0.087 Uiso 1 1 calc GR . . . .
H38B H -0.1361 0.9499 0.1565 0.087 Uiso 1 1 calc GR . . . .
H38C H -0.1665 0.8697 0.1531 0.087 Uiso 1 1 calc GR . . . .
C62 C 0.3465(5) 0.6736(3) 0.4238(3) 0.0554(15) Uani 1 1 d . . . . .
H62 H 0.3236 0.6633 0.4607 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2860(4) 0.4710(3) 0.0728(3) 0.0531(15) Uani 1 1 d . . . . .
H21 H 0.2663 0.4294 0.0837 0.064 Uiso 1 1 calc R . . . .
C57 C 0.4215(4) 0.8997(3) 0.4592(3) 0.0523(14) Uani 1 1 d . . . . .
H57 H 0.4363 0.9485 0.4655 0.063 Uiso 1 1 calc R . . . .
C93 C 0.8790(4) 0.8015(3) 0.6724(3) 0.0533(14) Uani 1 1 d . . . . .
C65 C 0.3406(4) 0.9245(3) 0.5503(3) 0.0485(13) Uani 1 1 d . . . . .
H65 H 0.2944 0.8971 0.5649 0.058 Uiso 1 1 calc R . . . .
C77 C 0.2854(4) 0.7356(3) 0.7653(3) 0.0454(12) Uani 1 1 d . . . . .
H77 H 0.2428 0.7505 0.7241 0.054 Uiso 1 1 calc R . . . .
C36 C 0.0186(4) 0.9428(3) 0.0643(3) 0.0532(14) Uani 1 1 d . . . . .
H36A H 0.0761 0.9474 0.0501 0.080 Uiso 1 1 calc GR . . . .
H36B H -0.0019 0.9887 0.0752 0.080 Uiso 1 1 calc GR . . . .
H36C H -0.0359 0.9127 0.0274 0.080 Uiso 1 1 calc GR . . . .
C42 C 0.0379(5) 0.6395(3) 0.2075(3) 0.0624(17) Uani 1 1 d . . . . .
H42A H 0.1094 0.6434 0.2168 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.0137 0.5918 0.2063 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.0242 0.6716 0.2432 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.0909(4) 0.5912(3) 0.0718(3) 0.0516(14) Uani 1 1 d . . . . .
H40A H 0.1275 0.6103 0.0465 0.077 Uiso 1 1 calc GR . . . .
H40B H 0.0598 0.5439 0.0476 0.077 Uiso 1 1 calc GR . . . .
H40C H 0.1365 0.5899 0.1170 0.077 Uiso 1 1 calc GR . . . .
C69 C 0.3553(4) 0.6216(3) 0.7871(3) 0.0537(15) Uani 1 1 d . . . . .
H69 H 0.3584 0.6361 0.8326 0.064 Uiso 1 1 calc R . . . .
C91 C 0.8452(5) 0.8662(3) 0.6948(3) 0.0570(15) Uani 1 1 d . . . . .
C54 C 0.1443(4) 0.7910(3) 0.4497(3) 0.0566(15) Uani 1 1 d . . . . .
H54A H 0.1430 0.8409 0.4647 0.085 Uiso 1 1 calc GR . . . .
H54B H 0.0767 0.7671 0.4313 0.085 Uiso 1 1 calc GR . . . .
H54C H 0.1743 0.7838 0.4146 0.085 Uiso 1 1 calc GR . . . .
C83 C 0.8310(4) 0.6855(3) 0.7814(3) 0.0505(14) Uani 1 1 d . . . . .
C74 C 0.3341(5) 0.5486(3) 0.5750(3) 0.0598(17) Uani 1 1 d . . . . .
H74 H 0.3302 0.5897 0.5534 0.072 Uiso 1 1 calc R . . . .
C78 C 0.3738(5) 0.7940(3) 0.8041(3) 0.0616(17) Uani 1 1 d . . . . .
H78A H 0.4155 0.7816 0.8458 0.092 Uiso 1 1 calc GR . . . .
H78B H 0.3483 0.8379 0.8154 0.092 Uiso 1 1 calc GR . . . .
H78C H 0.4130 0.7992 0.7754 0.092 Uiso 1 1 calc GR . . . .
C30 C -0.0010(5) 0.8537(3) 0.2758(3) 0.0613(17) Uani 1 1 d . . . . .
H30A H -0.0728 0.8542 0.2614 0.092 Uiso 1 1 calc GR . . . .
H30B H 0.0313 0.8895 0.3172 0.092 Uiso 1 1 calc GR . . . .
H30C H 0.0151 0.8080 0.2847 0.092 Uiso 1 1 calc GR . . . .
C58 C 0.4477(4) 0.8541(3) 0.4100(3) 0.0546(15) Uani 1 1 d . . . . .
H58 H 0.4819 0.8724 0.3847 0.066 Uiso 1 1 calc R . . . .
C50 C 0.1130(4) 0.6445(3) 0.6091(3) 0.0561(15) Uani 1 1 d . . . . .
H50A H 0.1314 0.5974 0.6099 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.0476 0.6421 0.5745 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.1112 0.6664 0.6535 0.084 Uiso 1 1 calc GR . . . .
C44 C -0.1641(4) 0.7151(3) 0.1653(3) 0.0621(18) Uani 1 1 d . . . . .
H44A H -0.1258 0.7178 0.2132 0.093 Uiso 1 1 calc GR . . . .
H44B H -0.2210 0.6792 0.1503 0.093 Uiso 1 1 calc GR . . . .
H44C H -0.1873 0.7601 0.1595 0.093 Uiso 1 1 calc GR . . . .
C32 C 0.2249(5) 0.8642(3) 0.2861(3) 0.0628(17) Uani 1 1 d . . . . .
H32A H 0.2150 0.8162 0.2909 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.2274 0.8963 0.3276 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.2873 0.8721 0.2783 0.094 Uiso 1 1 calc GR . . . .
C70 C 0.3856(5) 0.5565(3) 0.7668(4) 0.0668(18) Uani 1 1 d . . . . .
H70 H 0.4099 0.5283 0.7987 0.080 Uiso 1 1 calc R . . . .
C29 C 0.4513(5) 0.6466(4) 0.2368(3) 0.0668(18) Uani 1 1 d . . . . .
H29A H 0.3830 0.6515 0.2340 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.4954 0.6866 0.2691 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.4703 0.6038 0.2519 0.100 Uiso 1 1 calc GR . . . .
C71 C 0.3796(5) 0.5336(3) 0.6994(4) 0.0621(17) Uani 1 1 d . . . . .
H71 H 0.3979 0.4893 0.6857 0.075 Uiso 1 1 calc R . . . .
C76 C 0.2218(4) 0.7282(4) 0.8109(3) 0.0613(17) Uani 1 1 d . . . . .
H76A H 0.1685 0.6897 0.7877 0.092 Uiso 1 1 calc GR . . . .
H76B H 0.1932 0.7715 0.8194 0.092 Uiso 1 1 calc GR . . . .
H76C H 0.2639 0.7189 0.8541 0.092 Uiso 1 1 calc GR . . . .
C85 C 0.8514(5) 0.7545(3) 0.8225(3) 0.0596(16) Uani 1 1 d . . . . .
C26 C 0.2334(5) 0.4834(3) -0.1370(3) 0.0641(17) Uani 1 1 d . . . . .
H26A H 0.2994 0.4683 -0.1235 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.2161 0.4932 -0.1824 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.1849 0.4467 -0.1372 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.5099(4) 0.8481(3) 0.2457(3) 0.0561(15) Uani 1 1 d . . . . .
H12A H 0.5292 0.8931 0.2777 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.5449 0.8127 0.2674 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.4384 0.8352 0.2319 0.084 Uiso 1 1 calc GR . . . .
C90 C 0.7512(5) 0.8705(4) 0.6475(3) 0.0607(17) Uani 1 1 d . . . . .
C59 C 0.4231(4) 0.7826(3) 0.3985(3) 0.0565(16) Uani 1 1 d . . . . .
H59 H 0.4381 0.7528 0.3639 0.068 Uiso 1 1 calc R . . . .
C81 C 0.7298(5) 0.6599(3) 0.7690(3) 0.0548(15) Uani 1 1 d . . . . .
C46 C -0.2173(4) 0.7281(3) 0.0108(3) 0.0581(16) Uani 1 1 d . . . . .
H46A H -0.2266 0.7715 0.0375 0.087 Uiso 1 1 calc GR . . . .
H46B H -0.2751 0.6937 -0.0010 0.087 Uiso 1 1 calc GR . . . .
H46C H -0.2093 0.7369 -0.0308 0.087 Uiso 1 1 calc GR . . . .
C87 C 0.7633(6) 0.7720(4) 0.8339(3) 0.0650(18) Uani 1 1 d . . . . .
C97 C 0.7257(5) 0.8082(4) 0.5955(3) 0.0658(19) Uani 1 1 d . . . . .
C80 C 0.6886(5) 0.7139(4) 0.8025(3) 0.0611(18) Uani 1 1 d . . . . .
C64 C 0.4299(5) 0.9604(3) 0.6147(3) 0.0634(17) Uani 1 1 d . . . . .
H64A H 0.4631 0.9249 0.6373 0.095 Uiso 1 1 calc GR . . . .
H64B H 0.4061 0.9914 0.6457 0.095 Uiso 1 1 calc GR . . . .
H64C H 0.4766 0.9873 0.6017 0.095 Uiso 1 1 calc GR . . . .
C95 C 0.8048(5) 0.7655(4) 0.6114(3) 0.0606(17) Uani 1 1 d . . . . .
C63 C 0.4341(5) 0.6314(3) 0.4228(3) 0.0699(19) Uani 1 1 d . . . . .
H63A H 0.4549 0.6383 0.3851 0.105 Uiso 1 1 calc GR . . . .
H63B H 0.4130 0.5819 0.4171 0.105 Uiso 1 1 calc GR . . . .
H63C H 0.4896 0.6474 0.4656 0.105 Uiso 1 1 calc GR . . . .
C24 C 0.1281(4) 0.5726(4) -0.1043(3) 0.0654(18) Uani 1 1 d . . . . .
H24A H 0.0836 0.5373 -0.0982 0.098 Uiso 1 1 calc GR . . . .
H24B H 0.1048 0.5768 -0.1517 0.098 Uiso 1 1 calc GR . . . .
H24C H 0.1291 0.6174 -0.0751 0.098 Uiso 1 1 calc GR . . . .
C61 C 0.2593(5) 0.6488(4) 0.3550(3) 0.078(2) Uani 1 1 d . . . . .
H61A H 0.2008 0.6705 0.3576 0.117 Uiso 1 1 calc GR . . . .
H61B H 0.2441 0.5982 0.3454 0.117 Uiso 1 1 calc GR . . . .
H61C H 0.2781 0.6623 0.3187 0.117 Uiso 1 1 calc GR . . . .
C66 C 0.2838(5) 0.9819(4) 0.5170(3) 0.073(2) Uani 1 1 d . . . . .
H66A H 0.3302 1.0139 0.5085 0.110 Uiso 1 1 calc GR . . . .
H66B H 0.2543 1.0078 0.5476 0.110 Uiso 1 1 calc GR . . . .
H66C H 0.2316 0.9599 0.4740 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.5684(4) 0.6348(4) 0.1695(3) 0.0662(18) Uani 1 1 d . . . . .
H27A H 0.5839 0.5889 0.1782 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.6141 0.6709 0.2062 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.5751 0.6391 0.1264 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.6507(5) 0.8703(5) 0.2032(4) 0.093(3) Uani 1 1 d . . . . .
H14A H 0.6675 0.8716 0.1627 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.6838 0.8344 0.2252 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.6725 0.9156 0.2347 0.139 Uiso 1 1 calc GR . . . .
C94 C 0.9856(5) 0.7822(4) 0.7002(4) 0.080(2) Uani 1 1 d . . . . .
H94A H 1.0226 0.8144 0.7433 0.121 Uiso 1 1 calc GR . . . .
H94B H 1.0186 0.7854 0.6675 0.121 Uiso 1 1 calc GR . . . .
H94C H 0.9829 0.7347 0.7074 0.121 Uiso 1 1 calc GR . . . .
C86 C 0.9550(5) 0.7965(4) 0.8600(4) 0.101(3) Uani 1 1 d . . . . .
H86A H 1.0038 0.7732 0.8441 0.151 Uiso 1 1 calc GR . . . .
H86B H 0.9732 0.7995 0.9089 0.151 Uiso 1 1 calc GR . . . .
H86C H 0.9538 0.8434 0.8509 0.151 Uiso 1 1 calc GR . . . .
C73 C 0.4216(6) 0.5120(4) 0.5668(4) 0.088(3) Uani 1 1 d . . . . .
H73A H 0.4831 0.5435 0.5908 0.132 Uiso 1 1 calc GR . . . .
H73B H 0.4126 0.4989 0.5185 0.132 Uiso 1 1 calc GR . . . .
H73C H 0.4249 0.4703 0.5856 0.132 Uiso 1 1 calc GR . . . .
C92 C 0.9060(6) 0.9265(4) 0.7552(4) 0.083(2) Uani 1 1 d . . . . .
H92A H 0.8732 0.9336 0.7888 0.124 Uiso 1 1 calc GR . . . .
H92B H 0.9102 0.9692 0.7387 0.124 Uiso 1 1 calc GR . . . .
H92C H 0.9727 0.9146 0.7761 0.124 Uiso 1 1 calc GR . . . .
C82 C 0.6815(6) 0.5855(4) 0.7322(4) 0.100(3) Uani 1 1 d . . . . .
H82A H 0.6119 0.5808 0.7285 0.150 Uiso 1 1 calc GR . . . .
H82B H 0.7160 0.5525 0.7578 0.150 Uiso 1 1 calc GR . . . .
H82C H 0.6856 0.5758 0.6867 0.150 Uiso 1 1 calc GR . . . .
C79 C 0.5845(5) 0.7058(5) 0.8069(4) 0.112(4) Uani 1 1 d . . . . .
H79A H 0.5668 0.7517 0.8220 0.168 Uiso 1 1 calc GR . . . .
H79B H 0.5840 0.6768 0.8393 0.168 Uiso 1 1 calc GR . . . .
H79C H 0.5365 0.6837 0.7622 0.168 Uiso 1 1 calc GR . . . .
C98 C 0.6358(6) 0.7933(5) 0.5299(4) 0.111(4) Uani 1 1 d . . . . .
H98A H 0.6233 0.7432 0.5104 0.167 Uiso 1 1 calc GR . . . .
H98B H 0.6488 0.8182 0.4976 0.167 Uiso 1 1 calc GR . . . .
H98C H 0.5778 0.8088 0.5397 0.167 Uiso 1 1 calc GR . . . .
C84 C 0.9038(6) 0.6389(4) 0.7624(4) 0.095(3) Uani 1 1 d . . . . .
H84A H 0.8850 0.6266 0.7130 0.142 Uiso 1 1 calc GR . . . .
H84B H 0.9021 0.5964 0.7798 0.142 Uiso 1 1 calc GR . . . .
H84C H 0.9709 0.6638 0.7824 0.142 Uiso 1 1 calc GR . . . .
C75 C 0.2356(6) 0.4980(4) 0.5364(4) 0.109(3) Uani 1 1 d . . . . .
H75A H 0.2377 0.4573 0.5567 0.164 Uiso 1 1 calc GR . . . .
H75B H 0.2283 0.4831 0.4887 0.164 Uiso 1 1 calc GR . . . .
H75C H 0.1793 0.5221 0.5398 0.164 Uiso 1 1 calc GR . . . .
C88 C 0.7515(7) 0.8405(4) 0.8767(4) 0.112(4) Uani 1 1 d . . . . .
H88A H 0.7609 0.8791 0.8556 0.168 Uiso 1 1 calc GR . . . .
H88B H 0.8010 0.8483 0.9224 0.168 Uiso 1 1 calc GR . . . .
H88C H 0.6851 0.8378 0.8794 0.168 Uiso 1 1 calc GR . . . .
C89 C 0.6950(6) 0.9340(4) 0.6492(5) 0.104(3) Uani 1 1 d . . . . .
H89A H 0.6288 0.9224 0.6146 0.156 Uiso 1 1 calc GR . . . .
H89B H 0.7310 0.9724 0.6402 0.156 Uiso 1 1 calc GR . . . .
H89C H 0.6894 0.9480 0.6940 0.156 Uiso 1 1 calc GR . . . .
C96 C 0.8122(7) 0.6964(4) 0.5680(4) 0.104(3) Uani 1 1 d . . . . .
H96A H 0.8662 0.6741 0.5947 0.155 Uiso 1 1 calc GR . . . .
H96B H 0.8253 0.7050 0.5280 0.155 Uiso 1 1 calc GR . . . .
H96C H 0.7498 0.6658 0.5537 0.155 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
O2 Y1 O1 78.65(12) . . ?
O2 Y1 C37 86.24(14) . . ?
O2 Y1 C39 114.34(14) . . ?
O2 Y1 C35 87.47(14) . . ?
O2 Y1 C49 79.14(14) . . ?
O2 Y1 C41 91.83(14) . . ?
O2 Y1 C43 123.45(14) . . ?
O2 Y1 C47 100.33(15) . . ?
O2 Y1 C31 136.18(14) . . ?
O2 Y1 C45 129.37(15) . . ?
O2 Y1 C33 116.30(15) . . ?
O1 Y1 C37 113.43(14) . . ?
O1 Y1 C39 129.42(15) . . ?
O1 Y1 C35 82.54(14) . . ?
O1 Y1 C49 107.73(14) . . ?
O1 Y1 C41 82.94(14) . . ?
O1 Y1 C43 90.86(14) . . ?
O1 Y1 C47 134.34(14) . . ?
O1 Y1 C31 105.95(14) . . ?
O1 Y1 C45 121.58(15) . . ?
O1 Y1 C33 78.58(14) . . ?
C37 Y1 C39 31.03(14) . . ?
C37 Y1 C49 132.33(17) . . ?
C37 Y1 C47 112.03(16) . . ?
C37 Y1 C31 51.36(15) . . ?
C37 Y1 C45 117.82(15) . . ?
C37 Y1 C33 51.89(17) . . ?
C35 Y1 C37 31.89(15) . . ?
C35 Y1 C39 51.64(15) . . ?
C35 Y1 C49 160.91(17) . . ?
C35 Y1 C41 165.31(16) . . ?
C35 Y1 C43 146.54(17) . . ?
C35 Y1 C47 143.07(15) . . ?
C35 Y1 C31 51.35(15) . . ?
C35 Y1 C45 136.88(14) . . ?
C35 Y1 C33 31.02(16) . . ?
C49 Y1 C39 122.48(16) . . ?
C49 Y1 C31 135.41(15) . . ?
C41 Y1 C37 162.68(17) . . ?
C41 Y1 C39 140.31(15) . . ?
C41 Y1 C49 30.93(16) . . ?
C41 Y1 C43 31.63(15) . . ?
C41 Y1 C47 51.40(15) . . ?
C41 Y1 C31 131.88(15) . . ?
C41 Y1 C45 51.84(15) . . ?
C41 Y1 C33 141.96(17) . . ?
C43 Y1 C37 145.78(15) . . ?
C43 Y1 C39 114.78(15) . . ?
C43 Y1 C49 51.38(16) . . ?
C43 Y1 C47 51.23(16) . . ?
C43 Y1 C31 100.26(16) . . ?
C43 Y1 C45 31.15(15) . . ?
C43 Y1 C33 115.53(17) . . ?
C47 Y1 C39 93.09(15) . . ?
C47 Y1 C49 30.95(14) . . ?
C47 Y1 C31 105.29(16) . . ?
C31 Y1 C39 30.76(15) . . ?
C45 Y1 C39 88.77(15) . . ?
C45 Y1 C49 51.26(15) . . ?
C45 Y1 C47 30.87(16) . . ?
C45 Y1 C31 86.19(15) . . ?
C33 Y1 C39 51.37(16) . . ?
C33 Y1 C49 164.46(16) . . ?
C33 Y1 C47 136.29(16) . . ?
C33 Y1 C31 31.12(15) . . ?
C33 Y1 C45 113.24(16) . . ?
O4 Y2 C93 132.63(16) . . ?
O4 Y2 C91 103.64(17) . . ?
O4 Y2 C83 132.77(15) . . ?
O4 Y2 C85 116.35(17) . . ?
O4 Y2 C90 82.23(16) . . ?
O4 Y2 C81 108.68(17) . . ?
O4 Y2 C87 86.25(17) . . ?
O4 Y2 C97 94.44(18) . . ?
O4 Y2 C80 81.78(16) . . ?
O4 Y2 C95 125.97(18) . . ?
O3 Y2 O4 79.26(13) . . ?
O3 Y2 C93 118.06(16) . . ?
O3 Y2 C91 132.01(17) . . ?
O3 Y2 C83 104.83(17) . . ?
O3 Y2 C85 132.67(17) . . ?
O3 Y2 C90 107.09(19) . . ?
O3 Y2 C81 81.60(17) . . ?
O3 Y2 C87 122.9(2) . . ?
O3 Y2 C97 81.33(18) . . ?
O3 Y2 C80 91.70(19) . . ?
O3 Y2 C95 87.98(17) . . ?
C91 Y2 C93 30.94(17) . . ?
C83 Y2 C93 87.77(18) . . ?
C83 Y2 C91 106.6(2) . . ?
C85 Y2 C93 85.1(2) . . ?
C85 Y2 C91 89.7(2) . . ?
C85 Y2 C83 30.90(19) . . ?
C85 Y2 C90 118.8(2) . . ?
C85 Y2 C81 51.28(19) . . ?
C90 Y2 C93 51.12(18) . . ?
C90 Y2 C91 30.43(19) . . ?
C90 Y2 C83 136.47(19) . . ?
C90 Y2 C81 167.46(19) . . ?
C81 Y2 C93 117.01(19) . . ?
C81 Y2 C91 137.4(2) . . ?
C81 Y2 C83 31.01(18) . . ?
C87 Y2 C93 112.2(2) . . ?
C87 Y2 C91 105.1(2) . . ?
C87 Y2 C83 51.40(18) . . ?
C87 Y2 C85 31.09(19) . . ?
C87 Y2 C90 125.3(2) . . ?
C87 Y2 C81 51.6(2) . . ?
C87 Y2 C97 155.3(2) . . ?
C87 Y2 C80 31.3(2) . . ?
C87 Y2 C95 140.9(2) . . ?
C97 Y2 C93 51.00(19) . . ?
C97 Y2 C91 50.7(2) . . ?
C97 Y2 C83 132.79(19) . . ?
C97 Y2 C85 135.8(2) . . ?
C97 Y2 C90 31.3(2) . . ?
C97 Y2 C81 148.0(2) . . ?
C97 Y2 C80 172.6(2) . . ?
C97 Y2 C95 31.5(2) . . ?
C80 Y2 C93 135.72(19) . . ?
C80 Y2 C91 136.3(2) . . ?
C80 Y2 C83 51.39(17) . . ?
C80 Y2 C85 51.4(2) . . ?
C80 Y2 C90 152.5(2) . . ?
C80 Y2 C81 31.22(19) . . ?
C80 Y2 C95 151.5(2) . . ?
C95 Y2 C93 30.56(19) . . ?
C95 Y2 C91 51.01(19) . . ?
C95 Y2 C83 101.3(2) . . ?
C95 Y2 C85 110.7(2) . . ?
C95 Y2 C90 51.9(2) . . ?
C95 Y2 C81 121.1(2) . . ?
N4 Fe1 N3 88.77(14) . . ?
N2 Fe1 N3 130.59(18) . . ?
N2 Fe1 N4 111.05(18) . . ?
N1 Fe1 N3 110.76(17) . . ?
N1 Fe1 N4 128.43(18) . . ?
N1 Fe1 N2 91.96(19) . . ?
N8 Fe2 N7 87.95(17) . . ?
N5 Fe2 N7 122.98(19) . . ?
N5 Fe2 N8 119.0(2) . . ?
N5 Fe2 N6 92.3(2) . . ?
N6 Fe2 N7 116.5(2) . . ?
N6 Fe2 N8 121.1(2) . . ?
N2 O2 Y1 130.5(3) . . ?
N1 O1 Y1 123.0(3) . . ?
C18 N3 Fe1 115.5(3) . . ?
C4 N3 Fe1 127.8(3) . . ?
C4 N3 C18 116.6(3) . . ?
N5 O4 Y2 127.4(3) . . ?
C6 N4 Fe1 115.8(3) . . ?
C2 N4 Fe1 127.1(3) . . ?
C2 N4 C6 116.9(4) . . ?
N6 O3 Y2 125.6(3) . . ?
C67 N7 Fe2 113.4(3) . . ?
C51 N7 Fe2 128.6(4) . . ?
C51 N7 C67 117.8(4) . . ?
C55 N8 Fe2 112.2(3) . . ?
C53 N8 Fe2 128.6(3) . . ?
C53 N8 C55 119.0(4) . . ?
O2 N2 Fe1 143.1(4) . . ?
O1 N1 Fe1 152.5(4) . . ?
O4 N5 Fe2 146.6(4) . . ?
C6 C7 C13 122.1(4) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C13 119.4(5) . . ?
C7 C6 N4 117.7(4) . . ?
C11 C6 N4 121.6(4) . . ?
C11 C6 C7 120.8(4) . . ?
C19 C18 N3 117.6(4) . . ?
C23 C18 N3 120.6(4) . . ?
C23 C18 C19 121.8(4) . . ?
C39 C37 Y1 76.8(3) . . ?
C39 C37 C35 107.6(5) . . ?
C39 C37 C36 125.6(5) . . ?
C35 C37 Y1 73.6(3) . . ?
C35 C37 C36 126.4(5) . . ?
C36 C37 Y1 121.2(3) . . ?
C18 C19 C28 122.1(4) . . ?
C20 C19 C18 117.0(5) . . ?
C20 C19 C28 120.9(5) . . ?
C37 C39 Y1 72.2(3) . . ?
C37 C39 C38 124.5(5) . . ?
C31 C39 Y1 74.1(3) . . ?
C31 C39 C37 107.7(5) . . ?
C31 C39 C38 127.1(5) . . ?
C38 C39 Y1 127.0(4) . . ?
C18 C23 C22 118.3(5) . . ?
C18 C23 C25 121.9(4) . . ?
C22 C23 C25 119.7(5) . . ?
C37 C35 Y1 74.5(3) . . ?
C37 C35 C34 124.9(5) . . ?
C33 C35 Y1 75.1(3) . . ?
C33 C35 C37 108.0(4) . . ?
C33 C35 C34 126.9(5) . . ?
C34 C35 Y1 119.7(3) . . ?
N3 C4 C3 122.3(4) . . ?
N3 C4 C5 121.8(4) . . ?
C3 C4 C5 115.9(4) . . ?
C6 C11 C10 117.8(5) . . ?
C6 C11 C16 122.1(4) . . ?
C10 C11 C16 120.1(4) . . ?
O3 N6 Fe2 148.8(4) . . ?
C41 C49 Y1 73.1(3) . . ?
C41 C49 C47 108.1(5) . . ?
C41 C49 C48 125.7(5) . . ?
C47 C49 Y1 74.2(3) . . ?
C47 C49 C48 126.1(5) . . ?
C48 C49 Y1 121.7(3) . . ?
C49 C41 Y1 76.0(3) . . ?
C49 C41 C43 107.6(4) . . ?
C49 C41 C40 126.6(5) . . ?
C43 C41 Y1 74.2(3) . . ?
C43 C41 C40 125.7(5) . . ?
C40 C41 Y1 119.8(3) . . ?
N4 C2 C3 123.6(4) . . ?
N4 C2 C1 119.8(4) . . ?
C3 C2 C1 116.6(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 119.0 . . ?
C4 C3 H3 116.2 . . ?
C2 C3 C4 127.6(4) . . ?
C2 C3 H3 116.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C13 H13 107.3 . . ?
C7 C13 C12 112.4(4) . . ?
C7 C13 C14 112.4(5) . . ?
C12 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C12 110.0(5) . . ?
C72 C67 N7 119.9(5) . . ?
C68 C67 N7 119.8(4) . . ?
C68 C67 C72 120.2(5) . . ?
C56 C55 N8 120.3(4) . . ?
C56 C55 C60 120.5(5) . . ?
C60 C55 N8 119.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C25 H25 107.4 . . ?
C23 C25 C26 112.5(5) . . ?
C26 C25 H25 107.4 . . ?
C24 C25 C23 112.4(4) . . ?
C24 C25 H25 107.4 . . ?
C24 C25 C26 109.3(5) . . ?
N7 C51 C52 123.4(5) . . ?
N7 C51 C50 120.6(5) . . ?
C52 C51 C50 116.0(5) . . ?
C11 C16 H16 108.2 . . ?
C11 C16 C17 111.3(4) . . ?
C11 C16 C15 112.0(4) . . ?
C17 C16 H16 108.2 . . ?
C15 C16 H16 108.2 . . ?
C15 C16 C17 108.8(4) . . ?
C19 C28 H28 107.1 . . ?
C19 C28 C29 113.3(5) . . ?
C19 C28 C27 112.0(4) . . ?
C29 C28 H28 107.1 . . ?
C29 C28 C27 109.9(5) . . ?
C27 C28 H28 107.1 . . ?
N8 C53 C52 123.7(5) . . ?
N8 C53 C54 120.0(5) . . ?
C52 C53 C54 116.2(5) . . ?
C41 C43 Y1 74.2(3) . . ?
C41 C43 C42 125.4(5) . . ?
C45 C43 Y1 75.4(3) . . ?
C45 C43 C41 108.1(5) . . ?
C45 C43 C42 126.4(5) . . ?
C42 C43 Y1 117.5(4) . . ?
C49 C47 Y1 74.9(3) . . ?
C49 C47 C46 125.1(5) . . ?
C45 C47 Y1 74.5(3) . . ?
C45 C47 C49 108.6(5) . . ?
C45 C47 C46 125.6(5) . . ?
C46 C47 Y1 124.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C39 C31 Y1 75.1(3) . . ?
C39 C31 C33 108.2(4) . . ?
C39 C31 C30 126.6(5) . . ?
C33 C31 Y1 72.8(3) . . ?
C33 C31 C30 124.1(5) . . ?
C30 C31 Y1 127.3(4) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C55 C56 C65 121.5(5) . . ?
C57 C56 C55 118.9(5) . . ?
C57 C56 C65 119.5(5) . . ?
C43 C45 Y1 73.4(3) . . ?
C43 C45 C44 126.5(5) . . ?
C47 C45 Y1 74.7(3) . . ?
C47 C45 C43 107.6(4) . . ?
C47 C45 C44 124.3(5) . . ?
C44 C45 Y1 129.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(5) . . ?
C21 C20 H20 118.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C51 C52 C53 126.7(5) . . ?
C51 C52 H52 116.7 . . ?
C53 C52 H52 116.7 . . ?
C67 C72 C74 119.7(5) . . ?
C71 C72 C67 119.1(5) . . ?
C71 C72 C74 121.1(5) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 C33 Y1 73.9(3) . . ?
C35 C33 C31 108.4(5) . . ?
C35 C33 C32 126.8(5) . . ?
C31 C33 Y1 76.1(3) . . ?
C31 C33 C32 124.6(5) . . ?
C32 C33 Y1 119.9(4) . . ?
C55 C60 C62 120.7(5) . . ?
C59 C60 C55 118.2(5) . . ?
C59 C60 C62 121.0(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C67 C68 C77 121.8(5) . . ?
C69 C68 C67 118.3(5) . . ?
C69 C68 C77 119.8(5) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C60 C62 H62 108.1 . . ?
C60 C62 C63 112.8(5) . . ?
C60 C62 C61 110.3(5) . . ?
C63 C62 H62 108.1 . . ?
C63 C62 C61 109.1(5) . . ?
C61 C62 H62 108.1 . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(6) . . ?
C58 C57 H57 119.7 . . ?
C91 C93 Y2 74.5(3) . . ?
C91 C93 C94 126.1(6) . . ?
C95 C93 Y2 72.8(3) . . ?
C95 C93 C91 107.9(6) . . ?
C95 C93 C94 124.8(6) . . ?
C94 C93 Y2 128.8(4) . . ?
C56 C65 H65 107.9 . . ?
C56 C65 C66 112.0(5) . . ?
C64 C65 C56 112.0(5) . . ?
C64 C65 H65 107.9 . . ?
C64 C65 C66 109.0(5) . . ?
C66 C65 H65 107.9 . . ?
C68 C77 H77 107.7 . . ?
C68 C77 C76 112.1(5) . . ?
C78 C77 C68 112.0(5) . . ?
C78 C77 H77 107.7 . . ?
C78 C77 C76 109.4(5) . . ?
C76 C77 H77 107.7 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.5(6) . . ?
C70 C69 H69 119.3 . . ?
C93 C91 Y2 74.6(4) . . ?
C93 C91 C92 126.6(6) . . ?
C90 C91 Y2 73.7(4) . . ?
C90 C91 C93 108.8(6) . . ?
C90 C91 C92 124.2(6) . . ?
C92 C91 Y2 124.0(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C85 C83 Y2 73.8(3) . . ?
C85 C83 C81 107.9(5) . . ?
C85 C83 C84 128.6(7) . . ?
C81 C83 Y2 74.2(3) . . ?
C81 C83 C84 122.6(6) . . ?
C84 C83 Y2 125.8(4) . . ?
C72 C74 H74 108.0 . . ?
C73 C74 C72 112.4(6) . . ?
C73 C74 H74 108.0 . . ?
C73 C74 C75 109.4(6) . . ?
C75 C74 C72 110.9(5) . . ?
C75 C74 H74 108.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 H58 119.9 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(6) . . ?
C71 C70 H70 120.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C72 C71 H71 119.6 . . ?
C70 C71 C72 120.8(5) . . ?
C70 C71 H71 119.6 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C83 C85 Y2 75.3(3) . . ?
C83 C85 C86 125.9(7) . . ?
C87 C85 Y2 72.2(4) . . ?
C87 C85 C83 108.0(6) . . ?
C87 C85 C86 125.0(7) . . ?
C86 C85 Y2 127.6(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C91 C90 Y2 75.9(4) . . ?
C91 C90 C97 107.2(6) . . ?
C91 C90 C89 124.9(7) . . ?
C97 C90 Y2 72.9(4) . . ?
C97 C90 C89 127.6(7) . . ?
C89 C90 Y2 122.1(4) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 C60 121.3(5) . . ?
C58 C59 H59 119.3 . . ?
C83 C81 Y2 74.8(3) . . ?
C83 C81 C82 124.4(6) . . ?
C80 C81 Y2 73.1(4) . . ?
C80 C81 C83 107.5(6) . . ?
C80 C81 C82 127.9(7) . . ?
C82 C81 Y2 122.3(4) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C85 C87 Y2 76.7(4) . . ?
C85 C87 C80 108.8(6) . . ?
C85 C87 C88 126.0(8) . . ?
C80 C87 Y2 75.7(4) . . ?
C80 C87 C88 125.1(7) . . ?
C88 C87 Y2 117.1(5) . . ?
C90 C97 Y2 75.8(4) . . ?
C90 C97 C95 108.6(6) . . ?
C90 C97 C98 125.8(7) . . ?
C95 C97 Y2 75.0(4) . . ?
C95 C97 C98 125.2(7) . . ?
C98 C97 Y2 120.9(5) . . ?
C81 C80 Y2 75.7(3) . . ?
C81 C80 C79 124.4(7) . . ?
C87 C80 Y2 73.0(4) . . ?
C87 C80 C81 107.8(5) . . ?
C87 C80 C79 127.7(7) . . ?
C79 C80 Y2 120.8(4) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C93 C95 Y2 76.6(3) . . ?
C93 C95 C97 107.5(6) . . ?
C93 C95 C96 125.5(7) . . ?
C97 C95 Y2 73.5(3) . . ?
C97 C95 C96 126.8(7) . . ?
C96 C95 Y2 119.4(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
Y1 O2 2.327(3) . ?
Y1 O1 2.368(4) . ?
Y1 C37 2.612(5) . ?
Y1 C39 2.672(5) . ?
Y1 C35 2.601(5) . ?
Y1 C49 2.642(5) . ?
Y1 C41 2.606(5) . ?
Y1 C43 2.606(5) . ?
Y1 C47 2.634(5) . ?
Y1 C31 2.658(5) . ?
Y1 C45 2.631(5) . ?
Y1 C33 2.616(5) . ?
Y2 O4 2.346(4) . ?
Y2 O3 2.334(4) . ?
Y2 C93 2.657(6) . ?
Y2 C91 2.656(6) . ?
Y2 C83 2.645(5) . ?
Y2 C85 2.626(6) . ?
Y2 C90 2.628(6) . ?
Y2 C81 2.638(6) . ?
Y2 C87 2.570(6) . ?
Y2 C97 2.591(6) . ?
Y2 C80 2.604(6) . ?
Y2 C95 2.609(6) . ?
Fe1 N3 2.031(3) . ?
Fe1 N4 2.018(3) . ?
Fe1 N2 1.669(4) . ?
Fe1 N1 1.647(4) . ?
Fe2 N7 2.028(4) . ?
Fe2 N8 2.022(4) . ?
Fe2 N5 1.656(5) . ?
Fe2 N6 1.657(4) . ?
O2 N2 1.243(5) . ?
O1 N1 1.231(5) . ?
N3 C18 1.451(5) . ?
N3 C4 1.323(5) . ?
O4 N5 1.237(6) . ?
N4 C6 1.439(5) . ?
N4 C2 1.329(5) . ?
O3 N6 1.246(5) . ?
N7 C67 1.432(6) . ?
N7 C51 1.329(6) . ?
N8 C55 1.429(6) . ?
N8 C53 1.323(6) . ?
C7 C6 1.411(7) . ?
C7 C8 1.395(7) . ?
C7 C13 1.518(7) . ?
C6 C11 1.398(6) . ?
C18 C19 1.412(7) . ?
C18 C23 1.388(7) . ?
C37 C39 1.414(6) . ?
C37 C35 1.432(7) . ?
C37 C36 1.498(7) . ?
C19 C28 1.509(7) . ?
C19 C20 1.393(6) . ?
C39 C31 1.414(7) . ?
C39 C38 1.497(7) . ?
C23 C22 1.395(7) . ?
C23 C25 1.509(7) . ?
C35 C33 1.395(7) . ?
C35 C34 1.497(6) . ?
C4 C3 1.403(6) . ?
C4 C5 1.517(6) . ?
C11 C10 1.402(6) . ?
C11 C16 1.519(7) . ?
C49 C41 1.400(7) . ?
C49 C47 1.407(7) . ?
C49 C48 1.503(7) . ?
C41 C43 1.421(7) . ?
C41 C40 1.510(6) . ?
C2 C3 1.382(6) . ?
C2 C1 1.518(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.362(7) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C13 H13 0.9800 . ?
C13 C12 1.519(6) . ?
C13 C14 1.518(8) . ?
C67 C72 1.413(7) . ?
C67 C68 1.411(7) . ?
C55 C56 1.404(8) . ?
C55 C60 1.412(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(8) . ?
C25 H25 0.9800 . ?
C25 C26 1.541(7) . ?
C25 C24 1.506(7) . ?
C51 C52 1.384(7) . ?
C51 C50 1.515(7) . ?
C16 H16 0.9800 . ?
C16 C17 1.543(6) . ?
C16 C15 1.523(6) . ?
C28 H28 0.9800 . ?
C28 C29 1.523(7) . ?
C28 C27 1.537(7) . ?
C53 C52 1.392(7) . ?
C53 C54 1.514(7) . ?
C43 C45 1.407(7) . ?
C43 C42 1.504(7) . ?
C47 C45 1.401(7) . ?
C47 C46 1.516(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C31 C33 1.416(7) . ?
C31 C30 1.513(6) . ?
C9 H9 0.9300 . ?
C56 C57 1.393(7) . ?
C56 C65 1.528(7) . ?
C45 C44 1.516(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.376(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C52 H52 0.9300 . ?
C72 C74 1.545(8) . ?
C72 C71 1.384(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C33 C32 1.509(7) . ?
C60 C62 1.516(8) . ?
C60 C59 1.403(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C68 C77 1.529(7) . ?
C68 C69 1.379(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.522(8) . ?
C62 C61 1.529(8) . ?
C21 H21 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.391(7) . ?
C93 C91 1.417(8) . ?
C93 C95 1.389(9) . ?
C93 C94 1.519(8) . ?
C65 H65 0.9800 . ?
C65 C64 1.527(8) . ?
C65 C66 1.541(7) . ?
C77 H77 0.9800 . ?
C77 C78 1.528(8) . ?
C77 C76 1.537(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C70 1.389(8) . ?
C91 C90 1.387(9) . ?
C91 C92 1.525(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C83 C85 1.404(9) . ?
C83 C81 1.412(8) . ?
C83 C84 1.508(7) . ?
C74 H74 0.9800 . ?
C74 C73 1.500(7) . ?
C74 C75 1.539(9) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.365(9) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C70 H70 0.9300 . ?
C70 C71 1.375(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C71 H71 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C85 C87 1.393(9) . ?
C85 C86 1.517(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C90 C97 1.406(10) . ?
C90 C89 1.499(8) . ?
C59 H59 0.9300 . ?
C81 C80 1.411(8) . ?
C81 C82 1.505(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C87 C80 1.396(10) . ?
C87 C88 1.507(9) . ?
C97 C95 1.413(9) . ?
C97 C98 1.498(9) . ?
C80 C79 1.508(8) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C95 C96 1.500(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
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 -0.626 0.500 1017.1 176.0 '4 pentane'
