#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060386.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_7060386
loop_
_publ_author_name
'Mondal, Rajarshi'
'Braun, Jason D.'
'Lozada, Issiah B.'
'Nickel, Rachel'
'van Lierop, Johan'
'Herbert, David E.'
_publ_section_title
;
 Group VIII coordination complexes of bidentate P^N ligands bearing
 π-extended quinoline or phenanthridine N-heterocycles
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4427
_journal_page_last               4436
_journal_paper_doi               10.1039/D1NJ00254F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '2(C24 H20 B), C66 H54 Fe N3 P3'
_chemical_formula_sum            'C114 H94 B2 Fe N3 P3'
_chemical_formula_weight         1676.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2667(14)
_cell_length_b                   15.9297(14)
_cell_length_c                   40.090(4)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.56
_cell_volume                     9613.5(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            187695
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.425
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.7230.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         16781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+89.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2579
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13373
_reflns_number_total             16781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00254f2.cif
_cod_data_source_block           deh265_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7060382--7060389.cif.'
_cod_original_cell_volume        9613.5(15)
_cod_database_code               7060386
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.927
_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 Aromatic/amide H refined with riding coordinates:
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83),
  C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C1(H1), C2(H2),
 C3(H3), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C51(H51), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C54(H54A,H54B,H54C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1717(6) 0.2277(5) 0.22594(19) 0.0308(18) Uani 1 1 d . . . . .
C91 C 0.2713(5) 0.2328(5) 0.25003(18) 0.0351(17) Uani 1 1 d . . . . .
C92 C 0.3408(5) 0.1789(5) 0.24789(18) 0.0349(17) Uani 1 1 d . . . . .
H92 H 0.332646 0.137009 0.230800 0.042 Uiso 1 1 calc R U . . .
C93 C 0.4223(5) 0.1825(5) 0.26937(19) 0.0394(18) Uani 1 1 d . . . . .
H93 H 0.468387 0.144139 0.266865 0.047 Uiso 1 1 calc R U . . .
C94 C 0.4352(6) 0.2440(5) 0.29482(19) 0.042(2) Uani 1 1 d . . . . .
H94 H 0.490351 0.248355 0.309682 0.051 Uiso 1 1 calc R U . . .
C95 C 0.3671(6) 0.2972(5) 0.29780(19) 0.0408(19) Uani 1 1 d . . . . .
H95 H 0.374540 0.339184 0.314850 0.049 Uiso 1 1 calc R U . . .
C96 C 0.2882(5) 0.2901(5) 0.27635(16) 0.0332(17) Uani 1 1 d . . . . .
H96 H 0.241603 0.327056 0.279658 0.040 Uiso 1 1 calc R U . . .
C97 C 0.1442(5) 0.3122(4) 0.20234(16) 0.0269(15) Uani 1 1 d . . . . .
C98 C 0.1688(5) 0.3933(5) 0.21269(18) 0.0359(17) Uani 1 1 d . . . . .
H98 H 0.204076 0.400423 0.234369 0.043 Uiso 1 1 calc R U . . .
C99 C 0.1452(6) 0.4642(5) 0.1934(2) 0.043(2) Uani 1 1 d . . . . .
H99 H 0.163809 0.518169 0.201837 0.052 Uiso 1 1 calc R U . . .
C100 C 0.0935(6) 0.4556(5) 0.16118(19) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.077237 0.503059 0.147173 0.050 Uiso 1 1 calc R U . . .
C101 C 0.0673(5) 0.3762(5) 0.15064(18) 0.0368(18) Uani 1 1 d . . . . .
H101 H 0.031173 0.368884 0.129147 0.044 Uiso 1 1 calc R U . . .
C102 C 0.0923(5) 0.3064(5) 0.17052(17) 0.0348(17) Uani 1 1 d . . . . .
H102 H 0.073174 0.252534 0.162090 0.042 Uiso 1 1 calc R U . . .
C103 C 0.1012(5) 0.2174(5) 0.25293(16) 0.0283(15) Uani 1 1 d . . . . .
C104 C 0.0287(5) 0.2693(5) 0.25387(18) 0.0351(17) Uani 1 1 d . . . . .
H104 H 0.016088 0.312290 0.237335 0.042 Uiso 1 1 calc R U . . .
C105 C -0.0258(6) 0.2609(5) 0.2780(2) 0.046(2) Uani 1 1 d . . . . .
H105 H -0.074240 0.298429 0.277978 0.055 Uiso 1 1 calc R U . . .
C106 C -0.0103(6) 0.1981(6) 0.3024(2) 0.048(2) Uani 1 1 d . . . . .
H106 H -0.047296 0.192197 0.319099 0.057 Uiso 1 1 calc R U . . .
C107 C 0.0597(5) 0.1450(5) 0.30159(19) 0.0395(19) Uani 1 1 d . . . . .
H107 H 0.070997 0.100798 0.317626 0.047 Uiso 1 1 calc R U . . .
C108 C 0.1137(6) 0.1552(5) 0.27785(19) 0.0391(18) Uani 1 1 d . . . . .
H108 H 0.162508 0.117932 0.278346 0.047 Uiso 1 1 calc R U . . .
C109 C 0.1651(5) 0.1463(4) 0.20060(17) 0.0306(16) Uani 1 1 d . . . . .
C110 C 0.1011(5) 0.0824(5) 0.19850(19) 0.0369(18) Uani 1 1 d . . . . .
H110 H 0.058903 0.084396 0.213431 0.044 Uiso 1 1 calc R U . . .
C111 C 0.0965(6) 0.0174(5) 0.1760(2) 0.050(2) Uani 1 1 d . . . . .
H111 H 0.050196 -0.022721 0.175183 0.060 Uiso 1 1 calc R U . . .
C112 C 0.1563(7) 0.0089(5) 0.1548(2) 0.051(2) Uani 1 1 d . . . . .
H112 H 0.153874 -0.037712 0.139951 0.061 Uiso 1 1 calc R U . . .
C113 C 0.2200(7) 0.0687(6) 0.1554(2) 0.057(3) Uani 1 1 d . . . . .
H113 H 0.261637 0.064231 0.140292 0.068 Uiso 1 1 calc R U . . .
C114 C 0.2255(6) 0.1379(5) 0.17820(19) 0.0408(19) Uani 1 1 d . . . . .
H114 H 0.270810 0.178825 0.178155 0.049 Uiso 1 1 calc R U . . .
B2 B 0.8581(5) 0.7466(5) 0.52380(19) 0.0282(17) Uani 1 1 d . . . . .
C67 C 0.8491(5) 0.7453(4) 0.48220(17) 0.0292(16) Uani 1 1 d . . . . .
C68 C 0.8477(5) 0.8181(5) 0.46219(19) 0.0355(17) Uani 1 1 d . . . . .
H68 H 0.853338 0.871370 0.473022 0.043 Uiso 1 1 calc R U . . .
C69 C 0.8383(6) 0.8148(6) 0.42720(19) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.838566 0.865489 0.414749 0.052 Uiso 1 1 calc R U . . .
C70 C 0.8288(5) 0.7404(6) 0.41036(18) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.823924 0.738288 0.386443 0.051 Uiso 1 1 calc R U . . .
C71 C 0.8264(5) 0.6664(5) 0.42957(19) 0.0406(19) Uani 1 1 d . . . . .
H71 H 0.818922 0.613379 0.418650 0.049 Uiso 1 1 calc R U . . .
C72 C 0.8349(5) 0.6717(5) 0.46438(18) 0.0369(18) Uani 1 1 d . . . . .
H72 H 0.830613 0.621364 0.476692 0.044 Uiso 1 1 calc R U . . .
C73 C 0.9181(5) 0.6678(4) 0.54059(17) 0.0272(15) Uani 1 1 d . . . . .
C74 C 0.9831(5) 0.6262(4) 0.52569(18) 0.0344(17) Uani 1 1 d . . . . .
H74 H 0.991446 0.643610 0.503775 0.041 Uiso 1 1 calc R U . . .
C75 C 1.0357(5) 0.5614(5) 0.54102(19) 0.0364(17) Uani 1 1 d . . . . .
H75 H 1.077874 0.535062 0.529498 0.044 Uiso 1 1 calc R U . . .
C76 C 1.0265(5) 0.5354(5) 0.5731(2) 0.0407(19) Uani 1 1 d . . . . .
H76 H 1.061866 0.490963 0.583881 0.049 Uiso 1 1 calc R U . . .
C77 C 0.9640(5) 0.5758(5) 0.58926(19) 0.0365(18) Uani 1 1 d . . . . .
H77 H 0.956853 0.559012 0.611391 0.044 Uiso 1 1 calc R U . . .
C78 C 0.9128(5) 0.6395(5) 0.57334(18) 0.0364(18) Uani 1 1 d . . . . .
H78 H 0.871378 0.666050 0.585169 0.044 Uiso 1 1 calc R U . . .
C79 C 0.9080(5) 0.8313(4) 0.54148(17) 0.0315(16) Uani 1 1 d . . . . .
C80 C 0.9731(5) 0.8742(5) 0.52807(19) 0.0393(18) Uani 1 1 d . . . . .
H80 H 0.988759 0.854208 0.507525 0.047 Uiso 1 1 calc R U . . .
C81 C 1.0172(6) 0.9456(5) 0.5431(2) 0.046(2) Uani 1 1 d . . . . .
H81 H 1.059975 0.973853 0.532492 0.056 Uiso 1 1 calc R U . . .
C82 C 0.9979(6) 0.9734(5) 0.5730(2) 0.046(2) Uani 1 1 d . . . . .
H82 H 1.027279 1.021454 0.583487 0.055 Uiso 1 1 calc R U . . .
C83 C 0.9357(6) 0.9320(5) 0.5881(2) 0.048(2) Uani 1 1 d . . . . .
H83 H 0.922063 0.951256 0.609022 0.057 Uiso 1 1 calc R U . . .
C84 C 0.8931(6) 0.8620(5) 0.57241(18) 0.0388(18) Uani 1 1 d . . . . .
H84 H 0.851406 0.833560 0.583499 0.047 Uiso 1 1 calc R U . . .
C85 C 0.7562(5) 0.7383(4) 0.53129(16) 0.0290(16) Uani 1 1 d . . . . .
C86 C 0.7026(5) 0.8065(5) 0.5362(2) 0.043(2) Uani 1 1 d . . . . .
H86 H 0.727923 0.861130 0.537192 0.052 Uiso 1 1 calc R U . . .
C87 C 0.6135(6) 0.7985(7) 0.5398(3) 0.060(3) Uani 1 1 d . . . . .
H87 H 0.579792 0.846994 0.543046 0.072 Uiso 1 1 calc R U . . .
C88 C 0.5742(7) 0.7196(8) 0.5385(3) 0.071(3) Uani 1 1 d . . . . .
H88 H 0.513559 0.712899 0.540640 0.085 Uiso 1 1 calc R U . . .
C89 C 0.6282(7) 0.6499(7) 0.5340(2) 0.056(2) Uani 1 1 d . . . . .
H89 H 0.603762 0.595019 0.533648 0.067 Uiso 1 1 calc R U . . .
C90 C 0.7139(5) 0.6595(5) 0.53012(18) 0.0387(18) Uani 1 1 d . . . . .
H90 H 0.747066 0.610954 0.526433 0.046 Uiso 1 1 calc R U . . .
C1 C 0.1109(4) 0.6862(4) 0.37686(16) 0.0233(14) Uani 1 1 d . . . . .
H1 H 0.101767 0.652383 0.357073 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0438(5) 0.6868(4) 0.39745(17) 0.0286(15) Uani 1 1 d . . . . .
H2 H -0.009048 0.655103 0.391172 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0560(5) 0.7332(4) 0.42621(17) 0.0316(16) Uani 1 1 d . . . . .
H3 H 0.013495 0.731510 0.441024 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1317(5) 0.7837(5) 0.43387(17) 0.0346(17) Uani 1 1 d . . . . .
C5 C 0.1960(4) 0.7816(4) 0.41166(16) 0.0245(14) Uani 1 1 d . . . . .
C6 C 0.2699(5) 0.8332(4) 0.41847(16) 0.0234(14) Uani 1 1 d . . . . .
C7 C 0.2846(5) 0.8829(4) 0.44697(16) 0.0296(16) Uani 1 1 d . . . . .
H7 H 0.337222 0.915686 0.451603 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2224(6) 0.8859(5) 0.46941(19) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1471(5) 0.8364(5) 0.46214(18) 0.0376(18) Uani 1 1 d . . . . .
H9 H 0.104378 0.838372 0.476855 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2358(8) 0.9458(6) 0.4990(2) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.239440 0.914047 0.520164 0.100 Uiso 1 1 calc R U . . .
H10B H 0.185616 0.984948 0.496968 0.100 Uiso 1 1 calc R U . . .
H10C H 0.290971 0.977397 0.499235 0.100 Uiso 1 1 calc R U . . .
C11 C 0.4548(5) 0.8467(4) 0.41375(17) 0.0317(16) Uani 1 1 d . . . . .
C12 C 0.4935(6) 0.9265(5) 0.4182(2) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.463389 0.973633 0.407248 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5750(7) 0.9370(6) 0.4385(2) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.601165 0.991203 0.440966 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6195(6) 0.8690(6) 0.4554(2) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.674930 0.877052 0.469757 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5826(5) 0.7902(5) 0.45109(19) 0.0403(19) Uani 1 1 d . . . . .
H15 H 0.612732 0.743310 0.462314 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5022(5) 0.7795(5) 0.43057(17) 0.0339(16) Uani 1 1 d . . . . .
H16 H 0.477746 0.724683 0.427643 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3294(5) 0.9325(4) 0.36745(16) 0.0240(14) Uani 1 1 d . . . . .
C18 C 0.3794(5) 0.9514(4) 0.34225(19) 0.0345(17) Uani 1 1 d . . . . .
H18 H 0.420796 0.911866 0.336275 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3682(6) 1.0276(5) 0.3263(2) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.401524 1.039741 0.308836 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3105(6) 1.0868(5) 0.3345(2) 0.0412(19) Uani 1 1 d . . . . .
H20 H 0.305835 1.139986 0.323627 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2593(5) 1.0687(5) 0.3587(2) 0.0402(19) Uani 1 1 d . . . . .
H21 H 0.217838 1.108949 0.364082 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2676(5) 0.9936(5) 0.37511(18) 0.0329(17) Uani 1 1 d . . . . .
H22 H 0.231841 0.981830 0.391801 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1616(4) 0.6420(4) 0.29831(16) 0.0249(14) Uani 1 1 d . . . . .
H23 H 0.155758 0.698326 0.290515 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1124(5) 0.5802(4) 0.27849(18) 0.0329(17) Uani 1 1 d . . . . .
H24 H 0.075922 0.595157 0.257768 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1167(5) 0.4991(4) 0.28886(17) 0.0297(16) Uani 1 1 d . . . . .
H25 H 0.083349 0.456698 0.275754 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1720(5) 0.4793(4) 0.31960(16) 0.0256(15) Uani 1 1 d . . . . .
C27 C 0.2217(4) 0.5449(4) 0.33818(15) 0.0179(13) Uani 1 1 d . . . . .
C28 C 0.2774(4) 0.5246(4) 0.36876(15) 0.0198(13) Uani 1 1 d . . . . .
C29 C 0.2831(5) 0.4413(4) 0.37898(15) 0.0243(15) Uani 1 1 d . . . . .
H29 H 0.320571 0.428541 0.399732 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2397(5) 0.3775(4) 0.36184(17) 0.0292(16) Uani 1 1 d . . . . .
C31 C 0.1818(5) 0.3959(4) 0.33267(17) 0.0296(16) Uani 1 1 d . . . . .
H31 H 0.147456 0.352030 0.320935 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2529(6) 0.2877(4) 0.37332(19) 0.0397(19) Uani 1 1 d . . . . .
H32A H 0.305610 0.264760 0.365628 0.060 Uiso 1 1 calc R U . . .
H32B H 0.200616 0.254582 0.363749 0.060 Uiso 1 1 calc R U . . .
H32C H 0.260936 0.285422 0.398075 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4465(5) 0.5652(4) 0.40446(17) 0.0277(15) Uani 1 1 d . . . . .
C34 C 0.4945(5) 0.5645(5) 0.43717(18) 0.0389(19) Uani 1 1 d . . . . .
H34 H 0.469141 0.588061 0.455136 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5796(6) 0.5297(6) 0.4439(2) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.611975 0.530144 0.466292 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6166(6) 0.4946(6) 0.4180(3) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.674224 0.470271 0.422349 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5673(6) 0.4955(6) 0.3848(2) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.592238 0.471963 0.366759 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4859(5) 0.5290(5) 0.37863(18) 0.0370(18) Uani 1 1 d . . . . .
H38 H 0.453908 0.528360 0.356177 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2932(5) 0.6110(4) 0.43299(15) 0.0242(14) Uani 1 1 d . . . . .
C40 C 0.3294(5) 0.6640(4) 0.45982(16) 0.0275(15) Uani 1 1 d . . . . .
H40 H 0.377366 0.700173 0.457359 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2956(5) 0.6640(5) 0.48971(17) 0.0352(17) Uani 1 1 d . . . . .
H41 H 0.321783 0.699158 0.507778 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2247(5) 0.6140(5) 0.49382(18) 0.0373(18) Uani 1 1 d . . . . .
H42 H 0.201720 0.615248 0.514423 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1869(5) 0.5614(4) 0.46752(18) 0.0308(16) Uani 1 1 d . . . . .
H43 H 0.138175 0.526377 0.470208 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2205(5) 0.5601(4) 0.43742(17) 0.0298(16) Uani 1 1 d . . . . .
H44 H 0.194134 0.524451 0.419542 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1572(5) 0.8511(4) 0.32681(17) 0.0274(15) Uani 1 1 d . . . . .
H45 H 0.133412 0.840600 0.346859 0.033 Uiso 1 1 calc R U . . .
C46 C 0.1146(5) 0.9124(4) 0.30401(17) 0.0276(15) Uani 1 1 d . . . . .
H46 H 0.064467 0.942125 0.309057 0.033 Uiso 1 1 calc R U . . .
C47 C 0.1461(5) 0.9281(5) 0.27497(18) 0.0321(16) Uani 1 1 d . . . . .
H47 H 0.120919 0.971226 0.260010 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2173(5) 0.8790(5) 0.26747(18) 0.0322(16) Uani 1 1 d . . . . .
C49 C 0.2588(5) 0.8208(4) 0.29186(16) 0.0260(15) Uani 1 1 d . . . . .
C50 C 0.3292(5) 0.7715(4) 0.28409(17) 0.0307(16) Uani 1 1 d . . . . .
C51 C 0.3533(5) 0.7744(5) 0.25240(18) 0.0341(17) Uani 1 1 d . . . . .
H51 H 0.399032 0.738735 0.247154 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3096(5) 0.8307(4) 0.22772(17) 0.0321(16) Uani 1 1 d . . . . .
C53 C 0.2467(5) 0.8837(5) 0.23559(17) 0.0319(16) Uani 1 1 d . . . . .
H53 H 0.221665 0.924621 0.219562 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3351(6) 0.8309(5) 0.19269(17) 0.0383(18) Uani 1 1 d . . . . .
H54A H 0.396978 0.849032 0.194287 0.058 Uiso 1 1 calc R U . . .
H54B H 0.296286 0.869550 0.178029 0.058 Uiso 1 1 calc R U . . .
H54C H 0.328485 0.774122 0.183157 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4955(5) 0.7631(4) 0.32978(17) 0.0278(15) Uani 1 1 d . . . . .
C56 C 0.5491(5) 0.7465(5) 0.36048(17) 0.0305(16) Uani 1 1 d . . . . .
H56 H 0.527556 0.710377 0.376125 0.037 Uiso 1 1 calc R U . . .
C57 C 0.6299(5) 0.7796(6) 0.3688(2) 0.0426(19) Uani 1 1 d . . . . .
H57 H 0.664970 0.765677 0.389924 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6638(6) 0.8340(5) 0.3472(2) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.720630 0.859005 0.353500 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6131(5) 0.8502(5) 0.3168(2) 0.045(2) Uani 1 1 d . . . . .
H59 H 0.636409 0.885713 0.301345 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5287(5) 0.8172(5) 0.3074(2) 0.0369(18) Uani 1 1 d . . . . .
H60 H 0.494014 0.830922 0.286116 0.044 Uiso 1 1 calc R U . . .
C61 C 0.4202(5) 0.6161(4) 0.29886(16) 0.0271(15) Uani 1 1 d . . . . .
C62 C 0.3575(5) 0.5692(5) 0.2784(2) 0.0373(18) Uani 1 1 d . . . . .
H62 H 0.296954 0.585814 0.275428 0.045 Uiso 1 1 calc R U . . .
C63 C 0.3806(6) 0.4991(5) 0.2622(2) 0.0419(19) Uani 1 1 d . . . . .
H63 H 0.336397 0.468194 0.247784 0.050 Uiso 1 1 calc R U . . .
C64 C 0.4688(6) 0.4728(5) 0.2669(2) 0.045(2) Uani 1 1 d . . . . .
H64 H 0.484821 0.423064 0.256347 0.054 Uiso 1 1 calc R U . . .
C65 C 0.5329(6) 0.5201(5) 0.2872(2) 0.0400(19) Uani 1 1 d . . . . .
H65 H 0.593575 0.503992 0.289992 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5081(5) 0.5909(4) 0.30354(18) 0.0324(16) Uani 1 1 d . . . . .
H66 H 0.551845 0.622308 0.317990 0.039 Uiso 1 1 calc R U . . .
Fe1 Fe 0.28712(6) 0.71943(5) 0.35581(2) 0.0187(2) Uani 1 1 d . . . . .
N1 N 0.1852(3) 0.7299(3) 0.38356(12) 0.0204(11) Uani 1 1 d . . . . .
N2 N 0.2155(3) 0.6273(3) 0.32707(12) 0.0196(11) Uani 1 1 d . . . . .
N3 N 0.2277(3) 0.8075(3) 0.32199(12) 0.0197(11) Uani 1 1 d . . . . .
P1 P 0.34616(12) 0.83044(10) 0.38799(4) 0.0216(4) Uani 1 1 d . . . . .
P2 P 0.33465(12) 0.61174(10) 0.39268(4) 0.0204(4) Uani 1 1 d . . . . .
P3 P 0.38805(11) 0.71261(10) 0.31987(4) 0.0204(4) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
C97 B1 C91 114.4(6) . . ?
C103 B1 C91 104.9(5) . . ?
C103 B1 C97 108.9(6) . . ?
C109 B1 C91 110.8(6) . . ?
C109 B1 C97 107.7(5) . . ?
C109 B1 C103 110.2(6) . . ?
C92 C91 B1 125.0(7) . . ?
C92 C91 C96 114.1(7) . . ?
C96 C91 B1 120.7(6) . . ?
C91 C92 H92 118.2 . . ?
C91 C92 C93 123.6(7) . . ?
C93 C92 H92 118.2 . . ?
C92 C93 H93 120.6 . . ?
C92 C93 C94 118.8(8) . . ?
C94 C93 H93 120.6 . . ?
C93 C94 H94 120.6 . . ?
C95 C94 C93 118.8(8) . . ?
C95 C94 H94 120.6 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(7) . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 117.7 . . ?
C95 C96 C91 124.6(8) . . ?
C95 C96 H96 117.7 . . ?
C98 C97 B1 123.6(6) . . ?
C102 C97 B1 121.5(6) . . ?
C102 C97 C98 114.9(6) . . ?
C97 C98 H98 118.0 . . ?
C99 C98 C97 124.1(7) . . ?
C99 C98 H98 118.0 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.3(7) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 H100 121.2 . . ?
C101 C100 C99 117.6(7) . . ?
C101 C100 H100 121.2 . . ?
C100 C101 H101 119.2 . . ?
C100 C101 C102 121.7(7) . . ?
C102 C101 H101 119.2 . . ?
C97 C102 H102 118.8 . . ?
C101 C102 C97 122.4(7) . . ?
C101 C102 H102 118.8 . . ?
C104 C103 B1 124.5(6) . . ?
C104 C103 C108 114.8(6) . . ?
C108 C103 B1 120.7(6) . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(7) . . ?
C105 C104 H104 118.8 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.6(8) . . ?
C106 C105 H105 119.7 . . ?
C105 C106 H106 121.0 . . ?
C107 C106 C105 118.1(8) . . ?
C107 C106 H106 121.0 . . ?
C106 C107 H107 119.8 . . ?
C106 C107 C108 120.5(7) . . ?
C108 C107 H107 119.8 . . ?
C103 C108 H108 118.2 . . ?
C107 C108 C103 123.7(7) . . ?
C107 C108 H108 118.2 . . ?
C110 C109 B1 125.6(7) . . ?
C114 C109 B1 119.6(7) . . ?
C114 C109 C110 114.8(7) . . ?
C109 C110 H110 118.4 . . ?
C111 C110 C109 123.2(8) . . ?
C111 C110 H110 118.4 . . ?
C110 C111 H111 119.2 . . ?
C112 C111 C110 121.6(9) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 120.8 . . ?
C111 C112 C113 118.5(8) . . ?
C113 C112 H112 120.8 . . ?
C112 C113 H113 119.4 . . ?
C112 C113 C114 121.2(9) . . ?
C114 C113 H113 119.4 . . ?
C109 C114 C113 120.7(8) . . ?
C109 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C73 B2 C67 110.7(6) . . ?
C73 B2 C79 105.3(6) . . ?
C73 B2 C85 110.4(6) . . ?
C79 B2 C67 113.5(6) . . ?
C85 B2 C67 105.2(6) . . ?
C85 B2 C79 111.9(6) . . ?
C68 C67 B2 123.8(6) . . ?
C72 C67 B2 121.1(6) . . ?
C72 C67 C68 114.9(6) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 C67 122.2(7) . . ?
C69 C68 H68 118.9 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.4(7) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.8(7) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(7) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 123.9(7) . . ?
C67 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
C74 C73 B2 125.1(6) . . ?
C78 C73 B2 121.1(6) . . ?
C78 C73 C74 113.7(6) . . ?
C73 C74 H74 118.0 . . ?
C75 C74 C73 124.1(7) . . ?
C75 C74 H74 118.0 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(7) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 120.7 . . ?
C75 C76 C77 118.6(7) . . ?
C77 C76 H76 120.7 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.3(7) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 H78 118.1 . . ?
C77 C78 C73 123.7(7) . . ?
C77 C78 H78 118.1 . . ?
C80 C79 B2 123.1(6) . . ?
C80 C79 C84 114.1(7) . . ?
C84 C79 B2 122.7(6) . . ?
C79 C80 H80 118.1 . . ?
C79 C80 C81 123.8(7) . . ?
C81 C80 H80 118.1 . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 119.0(8) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(8) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.5(7) . . ?
C84 C83 H83 120.3 . . ?
C79 C84 C83 123.6(7) . . ?
C79 C84 H84 118.2 . . ?
C83 C84 H84 118.2 . . ?
C86 C85 B2 124.1(7) . . ?
C86 C85 C90 115.0(7) . . ?
C90 C85 B2 120.7(7) . . ?
C85 C86 H86 118.4 . . ?
C85 C86 C87 123.2(8) . . ?
C87 C86 H86 118.4 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.1(9) . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 121.4 . . ?
C87 C88 C89 117.2(9) . . ?
C89 C88 H88 121.4 . . ?
C88 C89 H89 119.3 . . ?
C90 C89 C88 121.5(9) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 H90 118.5 . . ?
C89 C90 C85 123.0(8) . . ?
C89 C90 H90 118.5 . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.5(6) . . ?
C9 C4 C3 122.9(7) . . ?
C9 C4 C5 118.6(7) . . ?
C6 C5 C4 118.9(6) . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 119.8(6) . . ?
C5 C6 P1 116.3(5) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 P1 122.4(5) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(7) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C10 120.3(8) . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 C10 121.6(7) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.2(7) . . ?
C8 C9 H9 118.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 121.8(6) . . ?
C16 C11 C12 117.3(7) . . ?
C16 C11 P1 120.9(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.3(7) . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C22 118.1(6) . . ?
C18 C17 P1 117.8(5) . . ?
C22 C17 P1 124.1(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(8) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 H23 117.7 . . ?
N2 C23 H23 117.7 . . ?
N2 C23 C24 124.6(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.3(6) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 118.8(6) . . ?
C25 C26 C31 122.7(6) . . ?
C27 C26 C31 118.5(6) . . ?
C28 C27 C26 118.5(6) . . ?
N2 C27 C26 121.7(6) . . ?
N2 C27 C28 119.8(5) . . ?
C27 C28 P2 116.7(4) . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 P2 124.9(5) . . ?
C28 C29 H29 117.5 . . ?
C30 C29 C28 125.0(6) . . ?
C30 C29 H29 117.5 . . ?
C29 C30 C31 117.8(6) . . ?
C29 C30 C32 122.3(7) . . ?
C31 C30 C32 119.8(7) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.6(7) . . ?
C30 C31 H31 119.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.9(7) . . ?
C34 C33 P2 124.3(6) . . ?
C38 C33 P2 117.8(5) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(8) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.8(8) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.7(8) . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C44 117.8(6) . . ?
C40 C39 P2 121.4(5) . . ?
C44 C39 P2 120.7(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(7) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 H45 117.8 . . ?
N3 C45 H45 117.8 . . ?
N3 C45 C46 124.3(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.5(6) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C49 119.2(6) . . ?
C47 C48 C53 122.1(6) . . ?
C49 C48 C53 118.7(7) . . ?
C50 C49 C48 118.8(6) . . ?
N3 C49 C48 121.5(6) . . ?
N3 C49 C50 119.5(6) . . ?
C49 C50 P3 114.1(5) . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 P3 124.7(6) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C54 118.9(7) . . ?
C53 C52 C51 120.1(7) . . ?
C53 C52 C54 121.0(6) . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.2(7) . . ?
C52 C53 H53 119.4 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 117.7(7) . . ?
C56 C55 P3 119.4(5) . . ?
C60 C55 P3 122.9(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 C55 122.2(7) . . ?
C57 C56 H56 118.9 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(8) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.7(8) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 H59 118.7 . . ?
C58 C59 C60 122.6(8) . . ?
C60 C59 H59 118.7 . . ?
C55 C60 H60 120.7 . . ?
C59 C60 C55 118.6(7) . . ?
C59 C60 H60 120.7 . . ?
C62 C61 C66 119.2(7) . . ?
C62 C61 P3 120.7(6) . . ?
C66 C61 P3 120.1(5) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(8) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(7) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.4(7) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
N1 Fe1 P1 83.97(15) . . ?
N1 Fe1 P2 84.25(14) . . ?
N1 Fe1 P3 173.35(15) . . ?
N2 Fe1 N1 89.0(2) . . ?
N2 Fe1 P1 171.39(16) . . ?
N2 Fe1 P2 84.81(15) . . ?
N2 Fe1 P3 87.93(15) . . ?
N3 Fe1 N1 90.6(2) . . ?
N3 Fe1 N2 89.0(2) . . ?
N3 Fe1 P1 86.17(15) . . ?
N3 Fe1 P2 172.02(16) . . ?
N3 Fe1 P3 83.45(15) . . ?
P1 Fe1 P2 99.32(6) . . ?
P3 Fe1 P1 98.58(7) . . ?
P3 Fe1 P2 101.32(7) . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Fe1 123.2(4) . . ?
C5 N1 Fe1 119.2(4) . . ?
C23 N2 C27 116.6(5) . . ?
C23 N2 Fe1 123.9(4) . . ?
C27 N2 Fe1 119.6(4) . . ?
C45 N3 C49 116.9(5) . . ?
C45 N3 Fe1 122.9(4) . . ?
C49 N3 Fe1 120.1(4) . . ?
C6 P1 Fe1 99.3(2) . . ?
C11 P1 C6 103.8(3) . . ?
C11 P1 C17 100.1(3) . . ?
C11 P1 Fe1 131.8(2) . . ?
C17 P1 C6 102.9(3) . . ?
C17 P1 Fe1 115.1(2) . . ?
C28 P2 C33 99.8(3) . . ?
C28 P2 C39 104.7(3) . . ?
C28 P2 Fe1 99.1(2) . . ?
C33 P2 Fe1 129.9(2) . . ?
C39 P2 C33 102.2(3) . . ?
C39 P2 Fe1 117.0(2) . . ?
C50 P3 C61 101.7(3) . . ?
C50 P3 Fe1 100.2(2) . . ?
C55 P3 C50 104.7(3) . . ?
C55 P3 C61 99.7(3) . . ?
C55 P3 Fe1 121.5(2) . . ?
C61 P3 Fe1 125.7(2) . . ?
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
B1 C91 1.662(11) . ?
B1 C97 1.658(10) . ?
B1 C103 1.657(10) . ?
B1 C109 1.641(10) . ?
C91 C92 1.379(11) . ?
C91 C96 1.386(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.391(11) . ?
C93 H93 0.9500 . ?
C93 C94 1.404(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.362(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.362(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(10) . ?
C97 C102 1.388(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.383(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.403(11) . ?
C100 H100 0.9500 . ?
C100 C101 1.372(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.384(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(10) . ?
C103 C108 1.397(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(12) . ?
C106 H106 0.9500 . ?
C106 C107 1.368(12) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.403(11) . ?
C109 C114 1.398(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.367(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.353(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.357(14) . ?
C113 H113 0.9500 . ?
C113 C114 1.427(11) . ?
C114 H114 0.9500 . ?
B2 C67 1.651(10) . ?
B2 C73 1.633(10) . ?
B2 C79 1.650(11) . ?
B2 C85 1.637(11) . ?
C67 C68 1.408(10) . ?
C67 C72 1.371(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.359(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.411(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.405(10) . ?
C73 C78 1.403(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.372(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.386(10) . ?
C79 C84 1.387(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.405(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.354(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.376(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(11) . ?
C85 C90 1.408(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.397(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.389(15) . ?
C88 H88 0.9500 . ?
C88 C89 1.413(15) . ?
C89 H89 0.9500 . ?
C89 C90 1.351(12) . ?
C90 H90 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.418(9) . ?
C1 N1 1.320(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(11) . ?
C4 C5 1.431(9) . ?
C4 C9 1.399(10) . ?
C5 C6 1.386(9) . ?
C5 N1 1.382(8) . ?
C6 C7 1.378(9) . ?
C6 P1 1.823(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(10) . ?
C8 C9 1.384(11) . ?
C8 C10 1.512(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.401(11) . ?
C11 C16 1.399(10) . ?
C11 P1 1.821(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(10) . ?
C17 C22 1.424(10) . ?
C17 P1 1.822(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.403(10) . ?
C23 N2 1.321(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.355(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(10) . ?
C26 C27 1.426(9) . ?
C26 C31 1.427(9) . ?
C27 C28 1.409(9) . ?
C27 N2 1.384(8) . ?
C28 C29 1.388(8) . ?
C28 P2 1.825(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.339(10) . ?
C30 C31 1.375(10) . ?
C30 C32 1.505(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.392(10) . ?
C33 C38 1.405(10) . ?
C33 P2 1.849(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.337(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(9) . ?
C39 C44 1.409(10) . ?
C39 P2 1.831(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.420(9) . ?
C45 N3 1.322(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.355(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(10) . ?
C48 C49 1.418(9) . ?
C48 C53 1.425(10) . ?
C49 C50 1.407(10) . ?
C49 N3 1.385(8) . ?
C50 C51 1.381(10) . ?
C50 P3 1.821(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.417(10) . ?
C52 C53 1.355(10) . ?
C52 C54 1.519(9) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.385(10) . ?
C55 C60 1.400(10) . ?
C55 P3 1.810(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.332(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.357(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(10) . ?
C61 C66 1.383(10) . ?
C61 P3 1.858(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.367(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(10) . ?
C66 H66 0.9500 . ?
Fe1 N1 2.065(5) . ?
Fe1 N2 2.063(5) . ?
Fe1 N3 2.054(5) . ?
Fe1 P1 2.2837(19) . ?
Fe1 P2 2.3014(18) . ?
Fe1 P3 2.2808(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 C91 C92 C93 -177.2(7) . . . . ?
B1 C91 C96 C95 178.3(7) . . . . ?
B1 C97 C98 C99 -179.1(7) . . . . ?
B1 C97 C102 C101 178.9(7) . . . . ?
B1 C103 C104 C105 -176.5(7) . . . . ?
B1 C103 C108 C107 177.7(7) . . . . ?
B1 C109 C110 C111 177.4(7) . . . . ?
B1 C109 C114 C113 -178.6(7) . . . . ?
C91 B1 C97 C98 -34.8(9) . . . . ?
C91 B1 C97 C102 146.6(7) . . . . ?
C91 B1 C103 C104 125.8(7) . . . . ?
C91 B1 C103 C108 -51.6(9) . . . . ?
C91 B1 C109 C110 123.9(7) . . . . ?
C91 B1 C109 C114 -57.6(9) . . . . ?
C91 C92 C93 C94 0.2(11) . . . . ?
C92 C91 C96 C95 2.9(11) . . . . ?
C92 C93 C94 C95 0.8(11) . . . . ?
C93 C94 C95 C96 0.1(11) . . . . ?
C94 C95 C96 C91 -2.1(12) . . . . ?
C96 C91 C92 C93 -1.9(11) . . . . ?
C97 B1 C91 C92 -118.6(8) . . . . ?
C97 B1 C91 C96 66.4(8) . . . . ?
C97 B1 C103 C104 3.0(10) . . . . ?
C97 B1 C103 C108 -174.4(6) . . . . ?
C97 B1 C109 C110 -110.3(8) . . . . ?
C97 B1 C109 C114 68.1(8) . . . . ?
C97 C98 C99 C100 -0.3(13) . . . . ?
C98 C97 C102 C101 0.2(11) . . . . ?
C98 C99 C100 C101 1.2(12) . . . . ?
C99 C100 C101 C102 -1.4(12) . . . . ?
C100 C101 C102 C97 0.7(12) . . . . ?
C102 C97 C98 C99 -0.4(11) . . . . ?
C103 B1 C91 C92 122.2(7) . . . . ?
C103 B1 C91 C96 -52.7(9) . . . . ?
C103 B1 C97 C98 82.1(8) . . . . ?
C103 B1 C97 C102 -96.5(7) . . . . ?
C103 B1 C109 C110 8.3(10) . . . . ?
C103 B1 C109 C114 -173.2(6) . . . . ?
C103 C104 C105 C106 -0.9(13) . . . . ?
C104 C103 C108 C107 0.1(11) . . . . ?
C104 C105 C106 C107 -0.3(13) . . . . ?
C105 C106 C107 C108 1.4(13) . . . . ?
C106 C107 C108 C103 -1.3(13) . . . . ?
C108 C103 C104 C105 1.0(11) . . . . ?
C109 B1 C91 C92 3.3(10) . . . . ?
C109 B1 C91 C96 -171.6(6) . . . . ?
C109 B1 C97 C98 -158.4(7) . . . . ?
C109 B1 C97 C102 23.0(9) . . . . ?
C109 B1 C103 C104 -115.0(8) . . . . ?
C109 B1 C103 C108 67.6(8) . . . . ?
C109 C110 C111 C112 2.5(13) . . . . ?
C110 C109 C114 C113 0.0(11) . . . . ?
C110 C111 C112 C113 -2.6(13) . . . . ?
C111 C112 C113 C114 1.5(13) . . . . ?
C112 C113 C114 C109 -0.2(12) . . . . ?
C114 C109 C110 C111 -1.1(11) . . . . ?
B2 C67 C68 C69 -178.7(7) . . . . ?
B2 C67 C72 C71 179.7(7) . . . . ?
B2 C73 C74 C75 177.5(7) . . . . ?
B2 C73 C78 C77 -177.5(7) . . . . ?
B2 C79 C80 C81 -178.9(8) . . . . ?
B2 C79 C84 C83 178.6(8) . . . . ?
B2 C85 C86 C87 174.5(8) . . . . ?
B2 C85 C90 C89 -175.7(7) . . . . ?
C67 B2 C73 C74 25.2(10) . . . . ?
C67 B2 C73 C78 -159.6(6) . . . . ?
C67 B2 C79 C80 -30.9(10) . . . . ?
C67 B2 C79 C84 154.1(7) . . . . ?
C67 B2 C85 C86 -93.8(8) . . . . ?
C67 B2 C85 C90 80.3(8) . . . . ?
C67 C68 C69 C70 0.9(13) . . . . ?
C68 C67 C72 C71 4.8(11) . . . . ?
C68 C69 C70 C71 1.6(12) . . . . ?
C69 C70 C71 C72 -0.9(12) . . . . ?
C70 C71 C72 C67 -2.5(12) . . . . ?
C72 C67 C68 C69 -3.9(11) . . . . ?
C73 B2 C67 C68 -143.6(7) . . . . ?
C73 B2 C67 C72 41.9(9) . . . . ?
C73 B2 C79 C80 90.3(8) . . . . ?
C73 B2 C79 C84 -84.7(8) . . . . ?
C73 B2 C85 C86 146.7(7) . . . . ?
C73 B2 C85 C90 -39.1(9) . . . . ?
C73 C74 C75 C76 -1.1(12) . . . . ?
C74 C73 C78 C77 -1.8(11) . . . . ?
C74 C75 C76 C77 -0.2(12) . . . . ?
C75 C76 C77 C78 0.4(12) . . . . ?
C76 C77 C78 C73 0.7(12) . . . . ?
C78 C73 C74 C75 2.0(11) . . . . ?
C79 B2 C67 C68 -25.4(10) . . . . ?
C79 B2 C67 C72 160.1(7) . . . . ?
C79 B2 C73 C74 -97.8(8) . . . . ?
C79 B2 C73 C78 77.3(8) . . . . ?
C79 B2 C85 C86 29.8(9) . . . . ?
C79 B2 C85 C90 -156.0(6) . . . . ?
C79 C80 C81 C82 2.1(14) . . . . ?
C80 C79 C84 C83 3.1(12) . . . . ?
C80 C81 C82 C83 -0.2(14) . . . . ?
C81 C82 C83 C84 -0.2(14) . . . . ?
C82 C83 C84 C79 -1.5(14) . . . . ?
C84 C79 C80 C81 -3.5(12) . . . . ?
C85 B2 C67 C68 97.2(8) . . . . ?
C85 B2 C67 C72 -77.3(8) . . . . ?
C85 B2 C73 C74 141.3(7) . . . . ?
C85 B2 C73 C78 -43.5(9) . . . . ?
C85 B2 C79 C80 -149.8(7) . . . . ?
C85 B2 C79 C84 35.2(10) . . . . ?
C85 C86 C87 C88 0.1(14) . . . . ?
C86 C85 C90 C89 -1.0(11) . . . . ?
C86 C87 C88 C89 0.7(14) . . . . ?
C87 C88 C89 C90 -1.7(14) . . . . ?
C88 C89 C90 C85 1.9(13) . . . . ?
C90 C85 C86 C87 0.0(11) . . . . ?
C1 C2 C3 C4 4.1(10) . . . . ?
C2 C1 N1 C5 -2.6(9) . . . . ?
C2 C1 N1 Fe1 173.9(5) . . . . ?
C2 C3 C4 C5 -2.8(10) . . . . ?
C2 C3 C4 C9 176.8(7) . . . . ?
C3 C4 C5 C6 178.1(6) . . . . ?
C3 C4 C5 N1 -1.2(10) . . . . ?
C3 C4 C9 C8 179.9(8) . . . . ?
C4 C5 C6 C7 3.4(10) . . . . ?
C4 C5 C6 P1 -177.3(5) . . . . ?
C4 C5 N1 C1 3.8(9) . . . . ?
C4 C5 N1 Fe1 -172.9(5) . . . . ?
C5 C4 C9 C8 -0.5(12) . . . . ?
C5 C6 C7 C8 -3.1(11) . . . . ?
C5 C6 P1 C11 -146.4(5) . . . . ?
C5 C6 P1 C17 109.6(5) . . . . ?
C5 C6 P1 Fe1 -8.9(5) . . . . ?
C6 C5 N1 C1 -175.5(6) . . . . ?
C6 C5 N1 Fe1 7.9(8) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C6 C7 C8 C10 -175.1(8) . . . . ?
C7 C6 P1 C11 33.0(6) . . . . ?
C7 C6 P1 C17 -71.0(6) . . . . ?
C7 C6 P1 Fe1 170.4(5) . . . . ?
C7 C8 C9 C4 0.8(12) . . . . ?
C9 C4 C5 C6 -1.6(10) . . . . ?
C9 C4 C5 N1 179.1(6) . . . . ?
C10 C8 C9 C4 176.8(8) . . . . ?
C11 C12 C13 C14 -1.3(15) . . . . ?
C12 C11 C16 C15 1.0(11) . . . . ?
C12 C11 P1 C6 -94.8(7) . . . . ?
C12 C11 P1 C17 11.4(7) . . . . ?
C12 C11 P1 Fe1 148.9(6) . . . . ?
C12 C13 C14 C15 1.6(15) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
C14 C15 C16 C11 -0.6(12) . . . . ?
C16 C11 C12 C13 0.0(12) . . . . ?
C16 C11 P1 C6 83.7(6) . . . . ?
C16 C11 P1 C17 -170.1(6) . . . . ?
C16 C11 P1 Fe1 -32.6(7) . . . . ?
C17 C18 C19 C20 1.2(12) . . . . ?
C18 C17 C22 C21 -1.3(11) . . . . ?
C18 C17 P1 C6 179.6(6) . . . . ?
C18 C17 P1 C11 72.7(6) . . . . ?
C18 C17 P1 Fe1 -73.5(6) . . . . ?
C18 C19 C20 C21 -2.6(13) . . . . ?
C19 C20 C21 C22 1.9(13) . . . . ?
C20 C21 C22 C17 0.0(12) . . . . ?
C22 C17 C18 C19 0.8(11) . . . . ?
C22 C17 P1 C6 -1.4(6) . . . . ?
C22 C17 P1 C11 -108.3(6) . . . . ?
C22 C17 P1 Fe1 105.5(5) . . . . ?
C23 C24 C25 C26 -0.5(11) . . . . ?
C24 C23 N2 C27 -1.1(9) . . . . ?
C24 C23 N2 Fe1 -179.9(5) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C24 C25 C26 C31 -179.6(7) . . . . ?
C25 C26 C27 C28 -179.5(6) . . . . ?
C25 C26 C27 N2 1.2(9) . . . . ?
C25 C26 C31 C30 176.6(7) . . . . ?
C26 C27 C28 C29 1.6(9) . . . . ?
C26 C27 C28 P2 -176.7(5) . . . . ?
C26 C27 N2 C23 -0.3(8) . . . . ?
C26 C27 N2 Fe1 178.6(4) . . . . ?
C27 C26 C31 C30 -2.2(10) . . . . ?
C27 C28 C29 C30 0.4(10) . . . . ?
C27 C28 P2 C33 -136.3(5) . . . . ?
C27 C28 P2 C39 118.2(5) . . . . ?
C27 C28 P2 Fe1 -2.9(5) . . . . ?
C28 C27 N2 C23 -179.6(6) . . . . ?
C28 C27 N2 Fe1 -0.7(7) . . . . ?
C28 C29 C30 C31 -3.3(10) . . . . ?
C28 C29 C30 C32 176.3(7) . . . . ?
C29 C28 P2 C33 45.6(6) . . . . ?
C29 C28 P2 C39 -59.9(6) . . . . ?
C29 C28 P2 Fe1 179.0(5) . . . . ?
C29 C30 C31 C26 4.1(10) . . . . ?
C31 C26 C27 C28 -0.7(9) . . . . ?
C31 C26 C27 N2 -179.9(6) . . . . ?
C32 C30 C31 C26 -175.5(6) . . . . ?
C33 C34 C35 C36 -0.7(14) . . . . ?
C34 C33 C38 C37 -0.7(12) . . . . ?
C34 C33 P2 C28 -130.0(6) . . . . ?
C34 C33 P2 C39 -22.6(7) . . . . ?
C34 C33 P2 Fe1 119.3(6) . . . . ?
C34 C35 C36 C37 0.6(15) . . . . ?
C35 C36 C37 C38 -0.5(15) . . . . ?
C36 C37 C38 C33 0.6(14) . . . . ?
C38 C33 C34 C35 0.7(12) . . . . ?
C38 C33 P2 C28 50.6(6) . . . . ?
C38 C33 P2 C39 158.1(6) . . . . ?
C38 C33 P2 Fe1 -60.1(7) . . . . ?
C39 C40 C41 C42 -1.6(11) . . . . ?
C40 C39 C44 C43 -1.2(10) . . . . ?
C40 C39 P2 C28 173.1(5) . . . . ?
C40 C39 P2 C33 69.4(6) . . . . ?
C40 C39 P2 Fe1 -78.5(6) . . . . ?
C40 C41 C42 C43 0.9(12) . . . . ?
C41 C42 C43 C44 -0.4(12) . . . . ?
C42 C43 C44 C39 0.5(11) . . . . ?
C44 C39 C40 C41 1.7(10) . . . . ?
C44 C39 P2 C28 -10.4(6) . . . . ?
C44 C39 P2 C33 -114.1(6) . . . . ?
C44 C39 P2 Fe1 98.0(5) . . . . ?
C45 C46 C47 C48 3.8(11) . . . . ?
C46 C45 N3 C49 -3.0(10) . . . . ?
C46 C45 N3 Fe1 179.9(5) . . . . ?
C46 C47 C48 C49 -6.0(11) . . . . ?
C46 C47 C48 C53 171.5(7) . . . . ?
C47 C48 C49 C50 179.5(7) . . . . ?
C47 C48 C49 N3 3.9(11) . . . . ?
C47 C48 C53 C52 -173.9(7) . . . . ?
C48 C49 C50 C51 -5.2(11) . . . . ?
C48 C49 C50 P3 170.4(5) . . . . ?
C48 C49 N3 C45 0.6(9) . . . . ?
C48 C49 N3 Fe1 177.8(5) . . . . ?
C49 C48 C53 C52 3.6(11) . . . . ?
C49 C50 C51 C52 3.2(11) . . . . ?
C49 C50 P3 C55 -109.7(6) . . . . ?
C49 C50 P3 C61 146.8(5) . . . . ?
C49 C50 P3 Fe1 16.9(6) . . . . ?
C50 C49 N3 C45 -175.0(6) . . . . ?
C50 C49 N3 Fe1 2.1(8) . . . . ?
C50 C51 C52 C53 2.4(11) . . . . ?
C50 C51 C52 C54 -178.1(7) . . . . ?
C51 C50 P3 C55 65.7(7) . . . . ?
C51 C50 P3 C61 -37.8(7) . . . . ?
C51 C50 P3 Fe1 -167.7(6) . . . . ?
C51 C52 C53 C48 -5.8(11) . . . . ?
C53 C48 C49 C50 1.9(10) . . . . ?
C53 C48 C49 N3 -173.7(6) . . . . ?
C54 C52 C53 C48 174.8(7) . . . . ?
C55 C56 C57 C58 1.3(13) . . . . ?
C56 C55 C60 C59 0.8(11) . . . . ?
C56 C55 P3 C50 165.0(6) . . . . ?
C56 C55 P3 C61 -90.1(6) . . . . ?
C56 C55 P3 Fe1 53.0(6) . . . . ?
C56 C57 C58 C59 -2.2(13) . . . . ?
C57 C58 C59 C60 2.4(13) . . . . ?
C58 C59 C60 C55 -1.8(13) . . . . ?
C60 C55 C56 C57 -0.6(11) . . . . ?
C60 C55 P3 C50 -16.6(7) . . . . ?
C60 C55 P3 C61 88.3(7) . . . . ?
C60 C55 P3 Fe1 -128.6(6) . . . . ?
C61 C62 C63 C64 1.4(13) . . . . ?
C62 C61 C66 C65 1.2(11) . . . . ?
C62 C61 P3 C50 -53.9(6) . . . . ?
C62 C61 P3 C55 -161.2(6) . . . . ?
C62 C61 P3 Fe1 57.9(6) . . . . ?
C62 C63 C64 C65 -2.1(13) . . . . ?
C63 C64 C65 C66 2.3(12) . . . . ?
C64 C65 C66 C61 -1.9(11) . . . . ?
C66 C61 C62 C63 -1.0(11) . . . . ?
C66 C61 P3 C50 125.7(6) . . . . ?
C66 C61 P3 C55 18.4(6) . . . . ?
C66 C61 P3 Fe1 -122.5(5) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
N1 C5 C6 C7 -177.4(6) . . . . ?
N1 C5 C6 P1 2.0(8) . . . . ?
N2 C23 C24 C25 1.5(11) . . . . ?
N2 C27 C28 C29 -179.2(6) . . . . ?
N2 C27 C28 P2 2.6(8) . . . . ?
N3 C45 C46 C47 0.8(11) . . . . ?
N3 C49 C50 C51 170.5(7) . . . . ?
N3 C49 C50 P3 -13.9(9) . . . . ?
P1 C6 C7 C8 177.6(6) . . . . ?
P1 C11 C12 C13 178.6(7) . . . . ?
P1 C11 C16 C15 -177.6(6) . . . . ?
P1 C17 C18 C19 179.8(6) . . . . ?
P1 C17 C22 C21 179.7(6) . . . . ?
P2 C28 C29 C30 178.5(5) . . . . ?
P2 C33 C34 C35 -178.6(7) . . . . ?
P2 C33 C38 C37 178.7(7) . . . . ?
P2 C39 C40 C41 178.3(6) . . . . ?
P2 C39 C44 C43 -177.8(6) . . . . ?
P3 C50 C51 C52 -172.0(6) . . . . ?
P3 C55 C56 C57 177.9(6) . . . . ?
P3 C55 C60 C59 -177.6(6) . . . . ?
P3 C61 C62 C63 178.6(6) . . . . ?
P3 C61 C66 C65 -178.4(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 -0.000 737 220 ' '
2 0.500 1.000 0.500 737 220 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350106
