#------------------------------------------------------------------------------
#$Date: 2022-08-23 01:50:50 +0300 (Tue, 23 Aug 2022) $
#$Revision: 277348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711040.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_7711040
loop_
_publ_author_name
'Francis, Samuel'
'Rice, Craig'
'Scattergood, Paul A.'
'Elliott, Paul'
_publ_section_title
;
 Synthesis and characterisation of group 8
 tris(1-benzyl-1,2,3-triazol-4-yl)-p-anisoylmethane complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02503E
_journal_year                    2022
_chemical_formula_sum            'C118 H102 B2 Br0 F0 Fe N18 O2 P0 Ru0'
_chemical_formula_weight         1881.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3382(7)
_cell_length_b                   17.6313(5)
_cell_length_c                   25.4672(7)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.19
_cell_volume                     9581.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0628
_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)+(0.0489P)²+6.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9608
_reflns_number_total             13426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02503e2.cif
_cod_data_source_block           mo_PIPE_Trip_Ru_0ma_a
_cod_database_code               7711040
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.500000 0.01617(9) Uani 1 2 d S . P . .
N1 N 0.49664(7) 0.59442(9) 0.53864(6) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.51559(8) 0.66181(9) 0.52338(6) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.50060(8) 0.70896(9) 0.56267(6) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.52433(8) 0.45332(9) 0.56596(6) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.56549(8) 0.39822(9) 0.57041(6) 0.0196(3) Uani 1 1 d . . . . .
N6 N 0.56221(8) 0.37560(9) 0.62024(6) 0.0211(3) Uani 1 1 d . . . . .
N7 N 0.41326(8) 0.48300(9) 0.52303(6) 0.0190(3) Uani 1 1 d . . . . .
N8 N 0.36660(8) 0.45443(10) 0.49553(6) 0.0237(4) Uani 1 1 d . . . . .
N9 N 0.31909(8) 0.44614(10) 0.52957(7) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.33326(8) 0.61111(11) 0.80722(6) 0.0429(4) Uani 1 1 d . . . . .
B1 B 0.65236(11) 0.42930(13) 0.80106(9) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.44349(9) 0.52629(10) 0.61221(7) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.41409(9) 0.54780(11) 0.66514(7) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.35750(10) 0.58749(11) 0.66545(8) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.337835 0.599175 0.632982 0.029 Uiso 1 1 calc R U . . .
C4 C 0.32917(10) 0.61035(12) 0.71185(8) 0.0277(5) Uani 1 1 d . . . . .
H4 H 0.290732 0.637519 0.711112 0.033 Uiso 1 1 calc R U . . .
C5 C 0.35772(11) 0.59300(12) 0.75951(8) 0.0281(5) Uani 1 1 d . . . . .
C6 C 0.41500(11) 0.55665(12) 0.75984(8) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.435201 0.546350 0.792303 0.033 Uiso 1 1 calc R U . . .
C7 C 0.44334(10) 0.53501(11) 0.71311(8) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.483253 0.511158 0.713931 0.029 Uiso 1 1 calc R U . . .
C8 C 0.27521(12) 0.65122(17) 0.80777(11) 0.0494(7) Uani 1 1 d . . . . .
H8A H 0.280315 0.699935 0.789751 0.074 Uiso 1 1 calc R U . . .
H8B H 0.262300 0.660158 0.844180 0.074 Uiso 1 1 calc R U . . .
H8C H 0.243135 0.621106 0.789775 0.074 Uiso 1 1 calc R U . . .
C9 C 0.47024(9) 0.59790(10) 0.58729(7) 0.0175(4) Uani 1 1 d . . . . .
C10 C 0.47252(9) 0.67211(11) 0.60304(7) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.457738 0.693082 0.635087 0.025 Uiso 1 1 calc R U . . .
C11 C 0.51370(10) 0.78988(11) 0.55654(8) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.475944 0.818832 0.566954 0.031 Uiso 1 1 calc R U . . .
H11B H 0.521645 0.800406 0.518938 0.031 Uiso 1 1 calc R U . . .
C12 C 0.56867(10) 0.81836(11) 0.58803(8) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.60623(10) 0.77223(12) 0.61833(8) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.598724 0.719140 0.619235 0.034 Uiso 1 1 calc R U . . .
C14 C 0.65500(12) 0.80291(15) 0.64754(10) 0.0388(6) Uani 1 1 d . . . . .
H14 H 0.680437 0.770835 0.668616 0.047 Uiso 1 1 calc R U . . .
C15 C 0.66658(12) 0.87981(16) 0.64603(10) 0.0436(6) Uani 1 1 d . . . . .
H15 H 0.700095 0.900610 0.665915 0.052 Uiso 1 1 calc R U . . .
C16 C 0.62959(13) 0.92649(14) 0.61571(10) 0.0411(6) Uani 1 1 d . . . . .
H16 H 0.637641 0.979458 0.614623 0.049 Uiso 1 1 calc R U . . .
C17 C 0.58077(11) 0.89623(12) 0.58688(9) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.555238 0.928618 0.566117 0.036 Uiso 1 1 calc R U . . .
C18 C 0.49523(9) 0.46664(10) 0.61304(7) 0.0182(4) Uani 1 1 d . . . . .
C19 C 0.51949(9) 0.41556(10) 0.64803(7) 0.0207(4) Uani 1 1 d . . . . .
H19 H 0.508679 0.409502 0.683968 0.025 Uiso 1 1 calc R U . . .
C20 C 0.60107(11) 0.31159(11) 0.63712(8) 0.0259(4) Uani 1 1 d . . . . .
H20A H 0.602733 0.310302 0.675955 0.031 Uiso 1 1 calc R U . . .
H20B H 0.644323 0.318680 0.623928 0.031 Uiso 1 1 calc R U . . .
C21 C 0.57568(10) 0.23747(11) 0.61715(8) 0.0252(4) Uani 1 1 d . . . . .
C22 C 0.51578(12) 0.21461(14) 0.62886(10) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.489769 0.246223 0.649784 0.045 Uiso 1 1 calc R U . . .
C23 C 0.49275(13) 0.14600(15) 0.61056(11) 0.0456(6) Uani 1 1 d . . . . .
H23 H 0.451258 0.130543 0.618826 0.055 Uiso 1 1 calc R U . . .
C24 C 0.53072(14) 0.10057(14) 0.58027(11) 0.0459(7) Uani 1 1 d . . . . .
H24 H 0.515228 0.053693 0.567247 0.055 Uiso 1 1 calc R U . . .
C25 C 0.59079(14) 0.12258(15) 0.56880(11) 0.0476(7) Uani 1 1 d . . . . .
H25 H 0.617001 0.090695 0.548259 0.057 Uiso 1 1 calc R U . . .
C26 C 0.61319(12) 0.19121(13) 0.58712(10) 0.0357(5) Uani 1 1 d . . . . .
H26 H 0.654740 0.206506 0.578929 0.043 Uiso 1 1 calc R U . . .
C27 C 0.39518(9) 0.49395(10) 0.57397(7) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.33487(10) 0.46915(11) 0.57841(8) 0.0242(4) Uani 1 1 d . . . . .
H28 H 0.309536 0.468261 0.609085 0.029 Uiso 1 1 calc R U . . .
C29 C 0.25736(10) 0.42151(13) 0.51079(10) 0.0343(5) Uani 1 1 d . . . . .
H29A H 0.250739 0.442699 0.475218 0.041 Uiso 1 1 calc R U . . .
H29B H 0.224991 0.443613 0.534054 0.041 Uiso 1 1 calc R U . . .
C30 C 0.24724(10) 0.33661(13) 0.50831(8) 0.0278(5) Uani 1 1 d . . . . .
C31 C 0.19325(12) 0.30613(15) 0.53006(10) 0.0415(6) Uani 1 1 d . . . . .
H31 H 0.165322 0.337956 0.548989 0.050 Uiso 1 1 calc R U . . .
C32 C 0.17957(13) 0.22936(16) 0.52445(12) 0.0498(7) Uani 1 1 d . . . . .
H32 H 0.142468 0.209085 0.539541 0.060 Uiso 1 1 calc R U . . .
C33 C 0.21916(13) 0.18343(14) 0.49745(10) 0.0415(6) Uani 1 1 d . . . . .
H33 H 0.209215 0.131350 0.492772 0.050 Uiso 1 1 calc R U . . .
C34 C 0.27356(13) 0.21242(14) 0.47692(10) 0.0434(6) Uani 1 1 d . . . . .
H34 H 0.301845 0.179993 0.458867 0.052 Uiso 1 1 calc R U . . .
C35 C 0.28745(12) 0.28877(14) 0.48241(10) 0.0408(6) Uani 1 1 d . . . . .
H35 H 0.325270 0.308240 0.468071 0.049 Uiso 1 1 calc R U . . .
C36 C 0.65120(9) 0.48263(11) 0.74796(8) 0.0213(4) Uani 1 1 d . . . . .
C37 C 0.61875(10) 0.55172(12) 0.74471(8) 0.0255(4) Uani 1 1 d . . . . .
H37 H 0.602328 0.573356 0.775978 0.031 Uiso 1 1 calc R U . . .
C38 C 0.60971(11) 0.58970(12) 0.69747(8) 0.0288(5) Uani 1 1 d . . . . .
H38 H 0.586538 0.635695 0.696885 0.035 Uiso 1 1 calc R U . . .
C39 C 0.63431(11) 0.56086(12) 0.65120(8) 0.0295(5) Uani 1 1 d . . . . .
H39 H 0.627977 0.586435 0.618804 0.035 Uiso 1 1 calc R U . . .
C40 C 0.66813(11) 0.49435(12) 0.65317(8) 0.0278(4) Uani 1 1 d . . . . .
H40 H 0.686329 0.474545 0.622009 0.033 Uiso 1 1 calc R U . . .
C41 C 0.67580(10) 0.45604(11) 0.70041(8) 0.0239(4) Uani 1 1 d . . . . .
H41 H 0.698715 0.409841 0.700459 0.029 Uiso 1 1 calc R U . . .
C42 C 0.59161(10) 0.37345(11) 0.79201(7) 0.0215(4) Uani 1 1 d . . . . .
C43 C 0.59450(11) 0.29730(12) 0.77594(8) 0.0276(5) Uani 1 1 d . . . . .
H43 H 0.634335 0.273563 0.773176 0.033 Uiso 1 1 calc R U . . .
C44 C 0.54113(12) 0.25540(12) 0.76393(9) 0.0325(5) Uani 1 1 d . . . . .
H44 H 0.545288 0.204156 0.752935 0.039 Uiso 1 1 calc R U . . .
C45 C 0.48269(11) 0.28704(13) 0.76774(8) 0.0314(5) Uani 1 1 d . . . . .
H45 H 0.446398 0.258287 0.759332 0.038 Uiso 1 1 calc R U . . .
C46 C 0.47740(11) 0.36222(13) 0.78417(8) 0.0284(5) Uani 1 1 d . . . . .
H46 H 0.437292 0.385147 0.787345 0.034 Uiso 1 1 calc R U . . .
C47 C 0.53076(10) 0.40310(12) 0.79580(8) 0.0240(4) Uani 1 1 d . . . . .
H47 H 0.526029 0.454174 0.806991 0.029 Uiso 1 1 calc R U . . .
C48 C 0.64460(10) 0.47861(11) 0.85514(8) 0.0227(4) Uani 1 1 d . . . . .
C49 C 0.68198(11) 0.54245(12) 0.86461(8) 0.0293(5) Uani 1 1 d . . . . .
H49 H 0.709143 0.559538 0.837525 0.035 Uiso 1 1 calc R U . . .
C50 C 0.68111(12) 0.58189(13) 0.91180(9) 0.0361(5) Uani 1 1 d . . . . .
H50 H 0.707658 0.624602 0.916531 0.043 Uiso 1 1 calc R U . . .
C51 C 0.64155(12) 0.55906(14) 0.95207(9) 0.0365(6) Uani 1 1 d . . . . .
H51 H 0.640311 0.586154 0.984296 0.044 Uiso 1 1 calc R U . . .
C52 C 0.60428(11) 0.49662(14) 0.94444(8) 0.0330(5) Uani 1 1 d . . . . .
H52 H 0.577277 0.479882 0.971741 0.040 Uiso 1 1 calc R U . . .
C53 C 0.60579(10) 0.45774(12) 0.89704(8) 0.0267(4) Uani 1 1 d . . . . .
H53 H 0.579221 0.414939 0.892845 0.032 Uiso 1 1 calc R U . . .
C54 C 0.71804(10) 0.38277(12) 0.80832(8) 0.0247(4) Uani 1 1 d . . . . .
C55 C 0.72140(12) 0.31824(14) 0.84032(10) 0.0403(6) Uani 1 1 d . . . . .
H55 H 0.683829 0.299526 0.855583 0.048 Uiso 1 1 calc R U . . .
C56 C 0.77684(13) 0.28053(16) 0.85073(12) 0.0526(8) Uani 1 1 d . . . . .
H56 H 0.776701 0.237007 0.872715 0.063 Uiso 1 1 calc R U . . .
C57 C 0.83205(13) 0.30579(16) 0.82939(11) 0.0483(7) Uani 1 1 d . . . . .
H57 H 0.870085 0.279338 0.835753 0.058 Uiso 1 1 calc R U . . .
C58 C 0.83158(11) 0.36978(15) 0.79873(10) 0.0384(6) Uani 1 1 d . . . . .
H58 H 0.869719 0.388578 0.784552 0.046 Uiso 1 1 calc R U . . .
C59 C 0.77572(10) 0.40723(13) 0.78830(8) 0.0274(4) Uani 1 1 d . . . . .
H59 H 0.776664 0.451177 0.766725 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N1 Fe1 N1 180.0 5_666 . ?
N1 Fe1 N4 86.25(6) 5_666 5_666 ?
N1 Fe1 N4 93.75(6) . 5_666 ?
N1 Fe1 N4 93.75(6) 5_666 . ?
N1 Fe1 N4 86.25(6) . . ?
N4 Fe1 N4 180.0 5_666 . ?
N1 Fe1 N7 93.18(6) 5_666 . ?
N1 Fe1 N7 86.82(6) . . ?
N4 Fe1 N7 94.07(7) 5_666 . ?
N4 Fe1 N7 85.92(7) . . ?
N1 Fe1 N7 86.81(6) 5_666 5_666 ?
N1 Fe1 N7 93.19(6) . 5_666 ?
N4 Fe1 N7 85.93(7) 5_666 5_666 ?
N4 Fe1 N7 94.08(7) . 5_666 ?
N7 Fe1 N7 180.0 . 5_666 ?
N2 N1 C9 110.83(15) . . ?
N2 N1 Fe1 128.03(12) . . ?
C9 N1 Fe1 121.10(12) . . ?
N1 N2 N3 105.47(15) . . ?
N2 N3 C10 111.99(15) . . ?
N2 N3 C11 118.69(16) . . ?
C10 N3 C11 129.28(17) . . ?
N5 N4 C18 110.72(15) . . ?
N5 N4 Fe1 124.52(12) . . ?
C18 N4 Fe1 124.28(13) . . ?
N4 N5 N6 105.56(15) . . ?
N5 N6 C19 112.21(16) . . ?
N5 N6 C20 118.70(16) . . ?
C19 N6 C20 129.02(17) . . ?
N8 N7 C27 110.20(16) . . ?
N8 N7 Fe1 127.71(13) . . ?
C27 N7 Fe1 121.84(13) . . ?
N7 N8 N9 105.61(15) . . ?
N8 N9 C28 111.96(16) . . ?
N8 N9 C29 119.99(17) . . ?
C28 N9 C29 127.79(18) . . ?
C5 O1 C8 117.28(19) . . ?
C54 B1 C48 104.95(16) . . ?
C54 B1 C42 113.04(16) . . ?
C48 B1 C42 110.86(16) . . ?
C54 B1 C36 113.10(16) . . ?
C48 B1 C36 112.71(16) . . ?
C42 B1 C36 102.42(16) . . ?
C9 C1 C18 107.81(15) . . ?
C9 C1 C27 107.24(15) . . ?
C18 C1 C27 103.87(14) . . ?
C9 C1 C2 108.32(15) . . ?
C18 C1 C2 117.02(15) . . ?
C27 C1 C2 112.10(16) . . ?
C7 C2 C3 117.69(17) . . ?
C7 C2 C1 123.25(17) . . ?
C3 C2 C1 118.87(17) . . ?
C4 C3 C2 121.85(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O1 C5 C6 116.3(2) . . ?
O1 C5 C4 124.0(2) . . ?
C6 C5 C4 119.66(19) . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.86(19) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.13(16) . . ?
N1 C9 C1 119.76(16) . . ?
C10 C9 C1 133.07(17) . . ?
N3 C10 C9 104.57(16) . . ?
N3 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N3 C11 C12 114.65(17) . . ?
N3 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 119.0(2) . . ?
C13 C12 C11 123.64(18) . . ?
C17 C12 C11 117.39(19) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 N4 106.59(16) . . ?
C19 C18 C1 137.45(17) . . ?
N4 C18 C1 115.73(15) . . ?
N6 C19 C18 104.91(16) . . ?
N6 C19 H19 127.5 . . ?
C18 C19 H19 127.5 . . ?
N6 C20 C21 111.50(17) . . ?
N6 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 C20 121.14(19) . . ?
C26 C21 C20 119.6(2) . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.4(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 N7 107.43(16) . . ?
C28 C27 C1 134.68(17) . . ?
N7 C27 C1 117.84(17) . . ?
N9 C28 C27 104.77(17) . . ?
N9 C28 H28 127.6 . . ?
C27 C28 H28 127.6 . . ?
N9 C29 C30 115.75(19) . . ?
N9 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N9 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C35 C30 C31 118.3(2) . . ?
C35 C30 C29 122.6(2) . . ?
C31 C30 C29 119.0(2) . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.8(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C41 C36 C37 115.11(18) . . ?
C41 C36 B1 120.87(17) . . ?
C37 C36 B1 123.46(18) . . ?
C38 C37 C36 122.51(19) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 118.65(19) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 122.80(19) . . ?
C40 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
C47 C42 C43 114.63(19) . . ?
C47 C42 B1 119.80(17) . . ?
C43 C42 B1 125.34(18) . . ?
C44 C43 C42 122.4(2) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.8(2) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C42 123.7(2) . . ?
C46 C47 H47 118.2 . . ?
C42 C47 H47 118.2 . . ?
C53 C48 C49 114.64(19) . . ?
C53 C48 B1 124.16(18) . . ?
C49 C48 B1 120.93(18) . . ?
C50 C49 C48 122.9(2) . . ?
C50 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 118.7(2) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 123.1(2) . . ?
C52 C53 H53 118.4 . . ?
C48 C53 H53 118.4 . . ?
C59 C54 C55 114.6(2) . . ?
C59 C54 B1 123.91(18) . . ?
C55 C54 B1 121.15(19) . . ?
C56 C55 C54 123.1(2) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.1(2) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C54 122.6(2) . . ?
C58 C59 H59 118.7 . . ?
C54 C59 H59 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9351(15) 5_666 ?
Fe1 N1 1.9351(15) . ?
Fe1 N4 1.9413(15) 5_666 ?
Fe1 N4 1.9413(15) . ?
Fe1 N7 1.9646(16) . ?
Fe1 N7 1.9647(16) 5_666 ?
N1 N2 1.314(2) . ?
N1 C9 1.362(2) . ?
N2 N3 1.340(2) . ?
N3 C10 1.356(2) . ?
N3 C11 1.462(2) . ?
N4 N5 1.315(2) . ?
N4 C18 1.370(2) . ?
N5 N6 1.332(2) . ?
N6 C19 1.352(2) . ?
N6 C20 1.465(2) . ?
N7 N8 1.317(2) . ?
N7 C27 1.367(2) . ?
N8 N9 1.342(2) . ?
N9 C28 1.351(3) . ?
N9 C29 1.467(3) . ?
O1 C5 1.360(2) . ?
O1 C8 1.426(3) . ?
B1 C54 1.634(3) . ?
B1 C48 1.637(3) . ?
B1 C42 1.644(3) . ?
B1 C36 1.647(3) . ?
C1 C9 1.524(3) . ?
C1 C18 1.525(3) . ?
C1 C27 1.528(3) . ?
C1 C2 1.534(2) . ?
C2 C7 1.391(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.369(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.507(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.378(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.503(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.373(3) . ?
C21 C26 1.375(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.364(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.372(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.401(3) . ?
C36 C37 1.404(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.403(3) . ?
C42 C43 1.405(3) . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.400(3) . ?
C48 C49 1.400(3) . ?
C49 C50 1.389(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.400(3) . ?
C54 C55 1.401(3) . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
