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#$Date: 2023-09-27 02:05:22 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714027.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_7714027
loop_
_publ_author_name
'Guthardt, Robin'
'Jacob, Hannes Lukas'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 A complete series of N-heterocyclic tetrylenes (Si -- Pb) with a
 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl
 N-substituents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02684A
_journal_year                    2023
_chemical_formula_moiety         'C62 H80 B2 Fe N6 Pb'
_chemical_formula_sum            'C62 H80 B2 Fe N6 Pb'
_chemical_formula_weight         1193.98
_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             2023-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                108.398(4)
_cell_angle_beta                 101.468(4)
_cell_angle_gamma                94.946(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7135(5)
_cell_length_b                   14.3200(7)
_cell_length_c                   20.0251(10)
_cell_measurement_reflns_used    28625
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.11
_cell_volume                     2820.1(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
 200 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19459
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.852
_diffrn_reflns_theta_min         1.104
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.2296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.670
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0551
_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)+(0.1061P)²+2.7514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9174
_reflns_number_total             10646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02684a2.cif
_cod_data_source_block           i3248
_cod_original_cell_volume        2820.1(2)
_cod_database_code               7714027
_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:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C37(H37),
  C38(H38), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_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
Pb1 Pb 0.21099(2) 0.55081(2) 0.77998(2) 0.03060(12) Uani 1 1 d . . . . .
Fe1 Fe 0.42705(8) 0.56101(6) 0.63736(5) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.3183(5) 0.6827(4) 0.7684(3) 0.0314(11) Uani 1 1 d . . . . .
N2 N 0.3567(5) 0.8766(4) 0.8127(3) 0.0298(11) Uani 1 1 d . . . . .
N3 N 0.3164(5) 0.8048(4) 0.8937(3) 0.0285(10) Uani 1 1 d . . . . .
N4 N 0.2500(5) 0.4282(4) 0.6910(3) 0.0274(10) Uani 1 1 d . . . . .
N5 N 0.2177(5) 0.2347(4) 0.6361(3) 0.0287(10) Uani 1 1 d . . . . .
N6 N 0.0474(5) 0.3034(4) 0.6736(3) 0.0312(11) Uani 1 1 d . . . . .
C1 C 0.3850(6) 0.6790(4) 0.7142(3) 0.0276(12) Uani 1 1 d . . . . .
C2 C 0.5213(6) 0.6829(4) 0.7231(4) 0.0328(13) Uani 1 1 d . . . . .
H2 H 0.5804 0.6827 0.7652 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5541(6) 0.6874(5) 0.6579(4) 0.0342(14) Uani 1 1 d . . . . .
H3 H 0.6381 0.6906 0.6492 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4381(7) 0.6861(4) 0.6092(4) 0.0349(14) Uani 1 1 d . . . . .
H4 H 0.4311 0.6890 0.5618 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3345(6) 0.6799(4) 0.6424(3) 0.0320(13) Uani 1 1 d . . . . .
H5 H 0.2461 0.6769 0.6208 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3356(6) 0.4365(4) 0.6475(3) 0.0310(13) Uani 1 1 d . . . . .
C7 C 0.4734(6) 0.4398(5) 0.6624(4) 0.0385(15) Uani 1 1 d . . . . .
H7 H 0.5273 0.4413 0.7067 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5147(6) 0.4404(5) 0.5996(4) 0.0377(15) Uani 1 1 d . . . . .
H8 H 0.6008 0.4408 0.5942 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4075(7) 0.4402(5) 0.5468(4) 0.0388(15) Uani 1 1 d . . . . .
H9 H 0.4089 0.4418 0.4999 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2959(7) 0.4372(5) 0.5750(4) 0.0339(13) Uani 1 1 d . . . . .
H10 H 0.2101 0.4359 0.5501 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3611(6) 0.9508(5) 0.8793(4) 0.0344(14) Uani 1 1 d . . . . .
H11 H 0.3792 1.0205 0.8890 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3364(6) 0.9087(5) 0.9266(4) 0.0336(14) Uani 1 1 d . . . . .
H12 H 0.3328 0.9435 0.9750 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3791(6) 0.9065(4) 0.7533(3) 0.0293(12) Uani 1 1 d . . . . .
C14 C 0.5035(6) 0.9455(4) 0.7546(3) 0.0305(13) Uani 1 1 d . . . . .
C15 C 0.5208(7) 0.9774(5) 0.6976(4) 0.0365(14) Uani 1 1 d . . . . .
H15 H 0.6044 1.0052 0.6974 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4183(7) 0.9689(5) 0.6420(4) 0.0394(15) Uani 1 1 d . . . . .
H16 H 0.4321 0.9909 0.6036 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2957(7) 0.9293(5) 0.6403(4) 0.0378(15) Uani 1 1 d . . . . .
H17 H 0.2261 0.9232 0.6007 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2737(6) 0.8979(4) 0.6970(4) 0.0333(13) Uani 1 1 d . . . . .
C19 C 0.6181(6) 0.9594(5) 0.8176(4) 0.0350(14) Uani 1 1 d . . . . .
H19 H 0.5927 0.9186 0.8465 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7379(6) 0.9246(5) 0.7926(4) 0.0410(15) Uani 1 1 d . . . . .
H20A H 0.7164 0.8545 0.7613 0.061 Uiso 1 1 calc R U . . .
H20B H 0.8070 0.9319 0.8350 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7667 0.9652 0.7656 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6529(7) 1.0691(5) 0.8677(4) 0.0424(16) Uani 1 1 d . . . . .
H21A H 0.6845 1.1101 0.8417 0.064 Uiso 1 1 calc R U . . .
H21B H 0.7203 1.0750 0.9105 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5761 1.0920 0.8829 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1374(6) 0.8582(5) 0.6973(4) 0.0377(15) Uani 1 1 d . . . . .
H22 H 0.1436 0.8034 0.7181 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0454(7) 0.8149(6) 0.6225(5) 0.0498(19) Uani 1 1 d . . . . .
H23A H 0.0265 0.8688 0.6037 0.075 Uiso 1 1 calc R U . . .
H23B H -0.0350 0.7807 0.6262 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0853 0.7673 0.5897 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0791(7) 0.9390(6) 0.7464(5) 0.0498(18) Uani 1 1 d . . . . .
H24A H 0.1334 0.9623 0.7959 0.075 Uiso 1 1 calc R U . . .
H24B H -0.0078 0.9114 0.7464 0.075 Uiso 1 1 calc R U . . .
H24C H 0.0745 0.9951 0.7284 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2869(7) 0.7390(5) 0.9306(3) 0.0344(14) Uani 1 1 d . . . . .
C26 C 0.3809(7) 0.6811(5) 0.9478(3) 0.0374(15) Uani 1 1 d . . . . .
C27 C 0.3461(9) 0.6103(5) 0.9795(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.4062 0.5695 0.9913 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2264(8) 0.6001(5) 0.9934(4) 0.0468(19) Uani 1 1 d . . . . .
H28 H 0.2045 0.5515 1.0140 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1378(8) 0.6585(6) 0.9783(4) 0.0487(19) Uani 1 1 d . . . . .
H29 H 0.0566 0.6513 0.9900 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1658(7) 0.7288(5) 0.9457(4) 0.0376(15) Uani 1 1 d . . . . .
C31 C 0.5142(7) 0.6966(5) 0.9359(4) 0.0387(15) Uani 1 1 d . . . . .
H31 H 0.5046 0.7073 0.8882 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5936(7) 0.7936(5) 0.9950(4) 0.0451(17) Uani 1 1 d . . . . .
H32A H 0.5457 0.8491 0.9960 0.068 Uiso 1 1 calc R U . . .
H32B H 0.6766 0.8080 0.9838 0.068 Uiso 1 1 calc R U . . .
H32C H 0.6086 0.7848 1.0423 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5894(9) 0.6104(6) 0.9326(5) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.6160 0.6064 0.9812 0.093 Uiso 1 1 calc R U . . .
H33B H 0.6660 0.6214 0.9145 0.093 Uiso 1 1 calc R U . . .
H33C H 0.5346 0.5479 0.8999 0.093 Uiso 1 1 calc R U . . .
C34 C 0.0663(7) 0.7918(5) 0.9259(4) 0.0428(16) Uani 1 1 d . . . . .
H34 H 0.1142 0.8581 0.9319 0.051 Uiso 1 1 calc R U . . .
C35 C -0.0053(10) 0.7449(7) 0.8476(5) 0.064(2) Uani 1 1 d . . . . .
H35A H -0.0561 0.6808 0.8404 0.096 Uiso 1 1 calc R U . . .
H35B H 0.0567 0.7343 0.8170 0.096 Uiso 1 1 calc R U . . .
H35C H -0.0630 0.7892 0.8345 0.096 Uiso 1 1 calc R U . . .
C36 C -0.0277(10) 0.8102(10) 0.9743(6) 0.084(3) Uani 1 1 d . . . . .
H36A H -0.0945 0.7513 0.9585 0.125 Uiso 1 1 calc R U . . .
H36B H -0.0680 0.8680 0.9710 0.125 Uiso 1 1 calc R U . . .
H36C H 0.0185 0.8232 1.0245 0.125 Uiso 1 1 calc R U . . .
C37 C 0.1122(6) 0.1591(4) 0.6203(3) 0.0308(13) Uani 1 1 d . . . . .
H37 H 0.1113 0.0899 0.5972 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0138(6) 0.1991(5) 0.6427(4) 0.0356(14) Uani 1 1 d . . . . .
H38 H -0.0674 0.1625 0.6384 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3443(6) 0.2135(4) 0.6301(4) 0.0315(13) Uani 1 1 d . . . . .
C40 C 0.4399(6) 0.2354(4) 0.6949(3) 0.0326(13) Uani 1 1 d . . . . .
C41 C 0.5658(6) 0.2230(5) 0.6900(4) 0.0366(14) Uani 1 1 d . . . . .
H41 H 0.6320 0.2382 0.7329 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5949(7) 0.1883(5) 0.6224(4) 0.0382(15) Uani 1 1 d . . . . .
H42 H 0.6811 0.1811 0.6193 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4974(7) 0.1643(5) 0.5596(4) 0.0373(14) Uani 1 1 d . . . . .
H43 H 0.5181 0.1394 0.5139 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3703(6) 0.1758(4) 0.5619(3) 0.0308(13) Uani 1 1 d . . . . .
C45 C 0.4064(7) 0.2689(5) 0.7686(4) 0.0354(14) Uani 1 1 d . . . . .
H45 H 0.3457 0.3180 0.7678 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5223(8) 0.3198(5) 0.8314(4) 0.0465(17) Uani 1 1 d . . . . .
H46A H 0.4931 0.3470 0.8760 0.070 Uiso 1 1 calc R U . . .
H46B H 0.5696 0.3740 0.8219 0.070 Uiso 1 1 calc R U . . .
H46C H 0.5791 0.2712 0.8370 0.070 Uiso 1 1 calc R U . . .
C47 C 0.3363(8) 0.1803(5) 0.7814(4) 0.0424(16) Uani 1 1 d . . . . .
H47A H 0.3927 0.1299 0.7810 0.064 Uiso 1 1 calc R U . . .
H47B H 0.2573 0.1512 0.7430 0.064 Uiso 1 1 calc R U . . .
H47C H 0.3141 0.2033 0.8285 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2650(6) 0.1467(5) 0.4927(3) 0.0298(12) Uani 1 1 d . . . . .
H48 H 0.1874 0.1761 0.5044 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3077(7) 0.1847(5) 0.4356(4) 0.0370(14) Uani 1 1 d . . . . .
H49A H 0.3316 0.2574 0.4555 0.056 Uiso 1 1 calc R U . . .
H49B H 0.2364 0.1662 0.3923 0.056 Uiso 1 1 calc R U . . .
H49C H 0.3821 0.1546 0.4225 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2283(7) 0.0331(5) 0.4607(4) 0.0408(16) Uani 1 1 d . . . . .
H50A H 0.3051 0.0032 0.4518 0.061 Uiso 1 1 calc R U . . .
H50B H 0.1631 0.0147 0.4149 0.061 Uiso 1 1 calc R U . . .
H50C H 0.1934 0.0086 0.4948 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0326(6) 0.3629(5) 0.7110(3) 0.0317(13) Uani 1 1 d . . . . .
C52 C -0.0509(6) 0.3540(5) 0.7765(3) 0.0348(14) Uani 1 1 d . . . . .
C53 C -0.1304(7) 0.4132(5) 0.8117(4) 0.0409(15) Uani 1 1 d . . . . .
H53 H -0.1445 0.4072 0.8556 0.049 Uiso 1 1 calc R U . . .
C54 C -0.1895(7) 0.4799(5) 0.7854(4) 0.0419(16) Uani 1 1 d . . . . .
H54 H -0.2441 0.5189 0.8106 0.050 Uiso 1 1 calc R U . . .
C55 C -0.1688(7) 0.4900(5) 0.7217(4) 0.0421(16) Uani 1 1 d . . . . .
H55 H -0.2081 0.5372 0.7039 0.051 Uiso 1 1 calc R U . . .
C56 C -0.0908(6) 0.4318(5) 0.6829(3) 0.0343(14) Uani 1 1 d . . . . .
C57 C 0.0148(7) 0.2846(5) 0.8094(4) 0.0383(15) Uani 1 1 d . . . . .
H57 H 0.0692 0.2508 0.7768 0.046 Uiso 1 1 calc R U . . .
C58 C 0.1038(7) 0.3405(6) 0.8836(4) 0.0460(17) Uani 1 1 d . . . . .
H58A H 0.1693 0.3890 0.8793 0.069 Uiso 1 1 calc R U . . .
H58B H 0.1461 0.2931 0.9027 0.069 Uiso 1 1 calc R U . . .
H58C H 0.0533 0.3755 0.9166 0.069 Uiso 1 1 calc R U . . .
C59 C -0.0822(8) 0.2037(6) 0.8139(5) 0.0485(18) Uani 1 1 d . . . . .
H59A H -0.1350 0.2344 0.8470 0.073 Uiso 1 1 calc R U . . .
H59B H -0.0359 0.1571 0.8321 0.073 Uiso 1 1 calc R U . . .
H59C H -0.1380 0.1676 0.7657 0.073 Uiso 1 1 calc R U . . .
C60 C -0.0697(7) 0.4399(6) 0.6127(4) 0.0439(16) Uani 1 1 d . . . . .
H60 H 0.0215 0.4308 0.6118 0.053 Uiso 1 1 calc R U . . .
C61 C -0.0860(9) 0.5421(7) 0.6051(5) 0.059(2) Uani 1 1 d . . . . .
H61A H -0.0534 0.5475 0.5638 0.089 Uiso 1 1 calc R U . . .
H61B H -0.0374 0.5952 0.6495 0.089 Uiso 1 1 calc R U . . .
H61C H -0.1776 0.5488 0.5970 0.089 Uiso 1 1 calc R U . . .
C62 C -0.1569(8) 0.3554(8) 0.5481(4) 0.060(2) Uani 1 1 d . . . . .
H62A H -0.2467 0.3547 0.5521 0.090 Uiso 1 1 calc R U . . .
H62B H -0.1307 0.2915 0.5481 0.090 Uiso 1 1 calc R U . . .
H62C H -0.1492 0.3658 0.5030 0.090 Uiso 1 1 calc R U . . .
B1 B 0.3306(7) 0.7808(5) 0.8201(4) 0.0317(15) Uani 1 1 d . . . . .
B2 B 0.1781(6) 0.3299(5) 0.6693(4) 0.0262(13) 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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -4 0.0680
0 -5 3 0.0510
-5 0 3 0.0860
2 0 -1 0.0830
0 1 6 0.0150
0 -1 -6 0.0210
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
N4 Pb1 N1 101.21(19) . . ?
C2 Fe1 C1 41.0(3) . . ?
C2 Fe1 C3 41.3(3) . . ?
C2 Fe1 C4 68.5(3) . . ?
C2 Fe1 C6 123.6(3) . . ?
C2 Fe1 C8 121.6(3) . . ?
C2 Fe1 C9 156.6(3) . . ?
C2 Fe1 C10 160.9(3) . . ?
C3 Fe1 C1 69.4(3) . . ?
C3 Fe1 C6 161.8(3) . . ?
C4 Fe1 C1 68.9(2) . . ?
C4 Fe1 C3 40.5(3) . . ?
C4 Fe1 C6 155.5(3) . . ?
C4 Fe1 C8 125.8(3) . . ?
C5 Fe1 C1 41.3(2) . . ?
C5 Fe1 C2 68.9(3) . . ?
C5 Fe1 C3 68.8(3) . . ?
C5 Fe1 C4 40.6(3) . . ?
C5 Fe1 C6 119.5(3) . . ?
C5 Fe1 C8 161.9(3) . . ?
C5 Fe1 C9 124.9(3) . . ?
C5 Fe1 C10 106.7(3) . . ?
C6 Fe1 C1 105.4(2) . . ?
C7 Fe1 C1 119.7(3) . . ?
C7 Fe1 C2 106.9(3) . . ?
C7 Fe1 C3 124.9(3) . . ?
C7 Fe1 C4 162.2(3) . . ?
C7 Fe1 C5 155.6(3) . . ?
C7 Fe1 C6 41.4(2) . . ?
C7 Fe1 C8 40.7(3) . . ?
C7 Fe1 C9 68.5(3) . . ?
C7 Fe1 C10 69.0(3) . . ?
C8 Fe1 C1 156.1(3) . . ?
C8 Fe1 C3 108.4(3) . . ?
C8 Fe1 C6 68.9(2) . . ?
C9 Fe1 C1 161.5(3) . . ?
C9 Fe1 C3 121.3(3) . . ?
C9 Fe1 C4 108.5(3) . . ?
C9 Fe1 C6 69.0(3) . . ?
C9 Fe1 C8 40.1(3) . . ?
C9 Fe1 C10 40.9(3) . . ?
C10 Fe1 C1 123.5(3) . . ?
C10 Fe1 C3 156.2(3) . . ?
C10 Fe1 C4 121.0(3) . . ?
C10 Fe1 C6 41.1(3) . . ?
C10 Fe1 C8 68.3(3) . . ?
C1 N1 Pb1 124.8(4) . . ?
C1 N1 B1 113.8(5) . . ?
B1 N1 Pb1 121.3(4) . . ?
C11 N2 C13 118.9(5) . . ?
C11 N2 B1 108.5(5) . . ?
B1 N2 C13 132.6(5) . . ?
C12 N3 C25 122.4(5) . . ?
C12 N3 B1 108.9(5) . . ?
C25 N3 B1 128.7(5) . . ?
C6 N4 Pb1 126.4(4) . . ?
C6 N4 B2 113.3(5) . . ?
B2 N4 Pb1 120.1(4) . . ?
C37 N5 C39 122.5(5) . . ?
C37 N5 B2 107.8(5) . . ?
C39 N5 B2 128.9(5) . . ?
C38 N6 C51 121.7(5) . . ?
C38 N6 B2 107.9(5) . . ?
C51 N6 B2 129.7(5) . . ?
N1 C1 Fe1 131.4(4) . . ?
N1 C1 C2 125.4(5) . . ?
N1 C1 C5 127.9(5) . . ?
C2 C1 Fe1 69.0(3) . . ?
C2 C1 C5 106.5(5) . . ?
C5 C1 Fe1 68.7(3) . . ?
Fe1 C2 H2 126.1 . . ?
C1 C2 Fe1 70.0(4) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.8(6) . . ?
C3 C2 Fe1 69.8(4) . . ?
C3 C2 H2 125.6 . . ?
Fe1 C3 H3 126.6 . . ?
C2 C3 Fe1 68.9(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 69.7(4) . . ?
C4 C3 C2 107.2(6) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.9(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 C3 108.9(6) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 125.7 . . ?
C1 C5 Fe1 70.0(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 70.2(3) . . ?
C4 C5 C1 108.6(6) . . ?
C4 C5 H5 125.7 . . ?
N4 C6 Fe1 129.7(4) . . ?
N4 C6 C7 129.4(6) . . ?
N4 C6 C10 124.0(6) . . ?
C7 C6 Fe1 68.6(3) . . ?
C10 C6 Fe1 69.1(4) . . ?
C10 C6 C7 106.5(6) . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 70.0(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.3(4) . . ?
C8 C7 C6 108.2(6) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 69.0(4) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 69.6(4) . . ?
C9 C8 C7 108.6(6) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C9 H9 125.8 . . ?
C8 C9 Fe1 70.4(4) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(6) . . ?
C10 C9 Fe1 69.7(4) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 69.7(4) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 69.3(4) . . ?
C9 C10 C6 108.0(6) . . ?
C9 C10 H10 126.0 . . ?
N2 C11 H11 125.1 . . ?
C12 C11 N2 109.9(5) . . ?
C12 C11 H11 125.1 . . ?
N3 C12 H12 125.4 . . ?
C11 C12 N3 109.1(6) . . ?
C11 C12 H12 125.4 . . ?
C14 C13 N2 119.5(5) . . ?
C14 C13 C18 122.1(6) . . ?
C18 C13 N2 118.4(5) . . ?
C13 C14 C15 117.9(6) . . ?
C13 C14 C19 122.4(6) . . ?
C15 C14 C19 119.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 118.1(6) . . ?
C13 C18 C22 121.6(6) . . ?
C17 C18 C22 120.2(6) . . ?
C14 C19 H19 107.9 . . ?
C14 C19 C20 112.8(6) . . ?
C14 C19 C21 111.0(5) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 109.3(5) . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.4 . . ?
C18 C22 C24 111.0(6) . . ?
C23 C22 C18 114.4(6) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 109.1(6) . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 118.0(6) . . ?
C30 C25 N3 120.1(6) . . ?
C30 C25 C26 121.7(6) . . ?
C25 C26 C27 117.3(7) . . ?
C25 C26 C31 121.7(6) . . ?
C27 C26 C31 120.9(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.3(7) . . ?
C25 C30 C34 120.4(6) . . ?
C29 C30 C34 121.3(7) . . ?
C26 C31 H31 107.1 . . ?
C26 C31 C32 109.5(6) . . ?
C26 C31 C33 115.8(6) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 109.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.5 . . ?
C35 C34 C30 110.4(6) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 110.4(8) . . ?
C36 C34 C30 113.3(7) . . ?
C36 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 125.1 . . ?
C38 C37 N5 109.7(5) . . ?
C38 C37 H37 125.1 . . ?
N6 C38 H38 124.9 . . ?
C37 C38 N6 110.2(6) . . ?
C37 C38 H38 124.9 . . ?
C40 C39 N5 117.6(6) . . ?
C44 C39 N5 120.0(5) . . ?
C44 C39 C40 122.3(6) . . ?
C39 C40 C45 121.1(6) . . ?
C41 C40 C39 118.3(6) . . ?
C41 C40 C45 120.5(6) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(6) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(7) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C48 121.8(6) . . ?
C43 C44 C39 117.3(6) . . ?
C43 C44 C48 120.9(6) . . ?
C40 C45 H45 107.6 . . ?
C40 C45 C47 110.6(5) . . ?
C46 C45 C40 113.6(6) . . ?
C46 C45 H45 107.6 . . ?
C46 C45 C47 109.6(5) . . ?
C47 C45 H45 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 108.8 . . ?
C44 C48 C49 111.8(5) . . ?
C44 C48 C50 109.9(5) . . ?
C49 C48 H48 108.8 . . ?
C50 C48 H48 108.8 . . ?
C50 C48 C49 108.7(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N6 119.4(6) . . ?
C52 C51 C56 121.0(6) . . ?
C56 C51 N6 119.6(6) . . ?
C51 C52 C57 122.0(6) . . ?
C53 C52 C51 117.9(6) . . ?
C53 C52 C57 120.0(6) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(7) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.3(6) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(6) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 119.9(6) . . ?
C55 C56 C51 118.0(6) . . ?
C55 C56 C60 122.0(6) . . ?
C52 C57 H57 107.5 . . ?
C52 C57 C58 111.9(6) . . ?
C52 C57 C59 111.8(6) . . ?
C58 C57 H57 107.5 . . ?
C58 C57 C59 110.3(6) . . ?
C59 C57 H57 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.1 . . ?
C56 C60 C61 113.7(6) . . ?
C56 C60 C62 110.4(7) . . ?
C61 C60 H60 107.1 . . ?
C62 C60 H60 107.1 . . ?
C62 C60 C61 111.0(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N1 B1 N2 130.0(6) . . ?
N1 B1 N3 126.4(6) . . ?
N2 B1 N3 103.6(5) . . ?
N4 B2 N5 128.3(6) . . ?
N4 B2 N6 127.3(5) . . ?
N6 B2 N5 104.3(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
Pb1 N1 2.226(5) . ?
Pb1 N4 2.209(5) . ?
Fe1 C1 2.047(6) . ?
Fe1 C2 2.032(6) . ?
Fe1 C3 2.045(6) . ?
Fe1 C4 2.042(6) . ?
Fe1 C5 2.029(6) . ?
Fe1 C6 2.046(6) . ?
Fe1 C7 2.027(6) . ?
Fe1 C8 2.043(6) . ?
Fe1 C9 2.033(7) . ?
Fe1 C10 2.038(6) . ?
N1 C1 1.404(8) . ?
N1 B1 1.435(9) . ?
N2 C11 1.408(8) . ?
N2 C13 1.440(8) . ?
N2 B1 1.436(8) . ?
N3 C12 1.402(8) . ?
N3 C25 1.421(8) . ?
N3 B1 1.445(9) . ?
N4 C6 1.407(8) . ?
N4 B2 1.434(8) . ?
N5 C37 1.407(8) . ?
N5 C39 1.435(8) . ?
N5 B2 1.456(8) . ?
N6 C38 1.406(8) . ?
N6 C51 1.414(8) . ?
N6 B2 1.446(9) . ?
C1 C2 1.429(9) . ?
C1 C5 1.436(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(9) . ?
C6 C10 1.434(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.327(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(9) . ?
C13 C18 1.394(9) . ?
C14 C15 1.395(9) . ?
C14 C19 1.523(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(9) . ?
C18 C22 1.523(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(9) . ?
C19 C21 1.539(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.523(10) . ?
C22 C24 1.533(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.416(10) . ?
C25 C30 1.395(10) . ?
C26 C27 1.417(9) . ?
C26 C31 1.504(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(10) . ?
C30 C34 1.526(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.553(10) . ?
C31 C33 1.522(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.505(11) . ?
C34 C36 1.514(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.330(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(9) . ?
C39 C44 1.395(9) . ?
C40 C41 1.393(9) . ?
C40 C45 1.527(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(9) . ?
C44 C48 1.515(9) . ?
C45 H45 1.0000 . ?
C45 C46 1.517(10) . ?
C45 C47 1.536(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.540(8) . ?
C48 C50 1.531(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.407(9) . ?
C51 C56 1.413(9) . ?
C52 C53 1.388(10) . ?
C52 C57 1.505(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(10) . ?
C56 C60 1.504(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.520(10) . ?
C57 C59 1.526(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.540(11) . ?
C60 C62 1.533(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 N1 C1 Fe1 -7.9(8) . . . . ?
Pb1 N1 C1 C2 -100.1(6) . . . . ?
Pb1 N1 C1 C5 86.2(7) . . . . ?
Pb1 N1 B1 N2 -157.7(6) . . . . ?
Pb1 N1 B1 N3 21.1(9) . . . . ?
Pb1 N4 C6 Fe1 -12.1(8) . . . . ?
Pb1 N4 C6 C7 81.8(7) . . . . ?
Pb1 N4 C6 C10 -102.2(7) . . . . ?
Pb1 N4 B2 N5 -152.6(5) . . . . ?
Pb1 N4 B2 N6 29.4(8) . . . . ?
Fe1 C1 C2 C3 59.3(4) . . . . ?
Fe1 C1 C5 C4 -59.8(4) . . . . ?
Fe1 C2 C3 C4 59.4(4) . . . . ?
Fe1 C3 C4 C5 58.3(4) . . . . ?
Fe1 C4 C5 C1 59.7(4) . . . . ?
Fe1 C6 C7 C8 -60.1(4) . . . . ?
Fe1 C6 C10 C9 59.0(4) . . . . ?
Fe1 C7 C8 C9 -58.4(5) . . . . ?
Fe1 C8 C9 C10 -59.4(5) . . . . ?
Fe1 C9 C10 C6 -59.2(4) . . . . ?
N1 C1 C2 Fe1 126.6(6) . . . . ?
N1 C1 C2 C3 -174.2(5) . . . . ?
N1 C1 C5 Fe1 -126.6(6) . . . . ?
N1 C1 C5 C4 173.6(6) . . . . ?
N2 C11 C12 N3 0.9(8) . . . . ?
N2 C13 C14 C15 -177.4(5) . . . . ?
N2 C13 C14 C19 -0.9(9) . . . . ?
N2 C13 C18 C17 178.5(5) . . . . ?
N2 C13 C18 C22 0.0(9) . . . . ?
N3 C25 C26 C27 -175.2(6) . . . . ?
N3 C25 C26 C31 7.3(9) . . . . ?
N3 C25 C30 C29 176.1(6) . . . . ?
N3 C25 C30 C34 -2.9(9) . . . . ?
N4 C6 C7 Fe1 -124.5(7) . . . . ?
N4 C6 C7 C8 175.4(6) . . . . ?
N4 C6 C10 Fe1 124.6(6) . . . . ?
N4 C6 C10 C9 -176.4(6) . . . . ?
N5 C37 C38 N6 0.8(8) . . . . ?
N5 C39 C40 C41 -174.8(5) . . . . ?
N5 C39 C40 C45 6.9(8) . . . . ?
N5 C39 C44 C43 175.0(5) . . . . ?
N5 C39 C44 C48 -6.0(8) . . . . ?
N6 C51 C52 C53 -179.7(6) . . . . ?
N6 C51 C52 C57 1.5(9) . . . . ?
N6 C51 C56 C55 -179.6(6) . . . . ?
N6 C51 C56 C60 1.3(9) . . . . ?
C1 N1 B1 N2 25.5(10) . . . . ?
C1 N1 B1 N3 -155.7(6) . . . . ?
C1 C2 C3 Fe1 -59.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C1 C5 Fe1 58.8(4) . . . . ?
C2 C1 C5 C4 -1.0(7) . . . . ?
C2 C3 C4 Fe1 -58.9(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 Fe1 -58.7(4) . . . . ?
C3 C4 C5 C1 1.0(7) . . . . ?
C5 C1 C2 Fe1 -58.6(4) . . . . ?
C5 C1 C2 C3 0.6(7) . . . . ?
C6 N4 B2 N5 31.5(9) . . . . ?
C6 N4 B2 N6 -146.5(6) . . . . ?
C6 C7 C8 Fe1 60.0(4) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C6 C10 Fe1 -58.6(4) . . . . ?
C7 C6 C10 C9 0.4(7) . . . . ?
C7 C8 C9 Fe1 58.1(5) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 Fe1 59.8(5) . . . . ?
C8 C9 C10 C6 0.6(7) . . . . ?
C10 C6 C7 Fe1 59.0(4) . . . . ?
C10 C6 C7 C8 -1.1(7) . . . . ?
C11 N2 C13 C14 73.0(7) . . . . ?
C11 N2 C13 C18 -105.1(7) . . . . ?
C11 N2 B1 N1 -179.2(7) . . . . ?
C11 N2 B1 N3 1.8(7) . . . . ?
C12 N3 C25 C26 -111.4(7) . . . . ?
C12 N3 C25 C30 71.8(8) . . . . ?
C12 N3 B1 N1 179.7(6) . . . . ?
C12 N3 B1 N2 -1.3(7) . . . . ?
C13 N2 C11 C12 179.1(6) . . . . ?
C13 N2 B1 N1 -0.2(12) . . . . ?
C13 N2 B1 N3 -179.2(6) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C13 C14 C19 C20 135.6(6) . . . . ?
C13 C14 C19 C21 -101.3(7) . . . . ?
C13 C18 C22 C23 -156.6(6) . . . . ?
C13 C18 C22 C24 79.5(8) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C13 C18 C22 -178.1(6) . . . . ?
C14 C15 C16 C17 0.1(10) . . . . ?
C15 C14 C19 C20 -47.9(8) . . . . ?
C15 C14 C19 C21 75.1(8) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C13 -1.2(9) . . . . ?
C16 C17 C18 C22 177.3(6) . . . . ?
C17 C18 C22 C23 24.9(9) . . . . ?
C17 C18 C22 C24 -99.0(7) . . . . ?
C18 C13 C14 C15 0.6(9) . . . . ?
C18 C13 C14 C19 177.1(6) . . . . ?
C19 C14 C15 C16 -177.5(6) . . . . ?
C25 N3 C12 C11 -179.6(6) . . . . ?
C25 N3 B1 N1 -0.5(11) . . . . ?
C25 N3 B1 N2 178.5(6) . . . . ?
C25 C26 C27 C28 -0.8(10) . . . . ?
C25 C26 C31 C32 74.6(8) . . . . ?
C25 C26 C31 C33 -160.6(7) . . . . ?
C25 C30 C34 C35 83.1(8) . . . . ?
C25 C30 C34 C36 -152.5(8) . . . . ?
C26 C25 C30 C29 -0.5(10) . . . . ?
C26 C25 C30 C34 -179.5(6) . . . . ?
C26 C27 C28 C29 -1.0(11) . . . . ?
C27 C26 C31 C32 -102.9(7) . . . . ?
C27 C26 C31 C33 21.9(9) . . . . ?
C27 C28 C29 C30 2.1(11) . . . . ?
C28 C29 C30 C25 -1.3(10) . . . . ?
C28 C29 C30 C34 177.7(6) . . . . ?
C29 C30 C34 C35 -95.9(8) . . . . ?
C29 C30 C34 C36 28.5(10) . . . . ?
C30 C25 C26 C27 1.5(9) . . . . ?
C30 C25 C26 C31 -176.0(6) . . . . ?
C31 C26 C27 C28 176.8(6) . . . . ?
C37 N5 C39 C40 -107.9(7) . . . . ?
C37 N5 C39 C44 74.2(7) . . . . ?
C37 N5 B2 N4 -176.4(6) . . . . ?
C37 N5 B2 N6 2.1(6) . . . . ?
C38 N6 C51 C52 66.2(8) . . . . ?
C38 N6 C51 C56 -115.1(7) . . . . ?
C38 N6 B2 N4 176.9(6) . . . . ?
C38 N6 B2 N5 -1.6(6) . . . . ?
C39 N5 C37 C38 168.9(6) . . . . ?
C39 N5 B2 N4 13.7(10) . . . . ?
C39 N5 B2 N6 -167.8(5) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C39 C40 C45 C46 -161.6(6) . . . . ?
C39 C40 C45 C47 74.7(7) . . . . ?
C39 C44 C48 C49 135.6(6) . . . . ?
C39 C44 C48 C50 -103.6(7) . . . . ?
C40 C39 C44 C43 -2.8(8) . . . . ?
C40 C39 C44 C48 176.1(5) . . . . ?
C40 C41 C42 C43 -1.1(9) . . . . ?
C41 C40 C45 C46 20.2(8) . . . . ?
C41 C40 C45 C47 -103.5(7) . . . . ?
C41 C42 C43 C44 1.4(10) . . . . ?
C42 C43 C44 C39 0.6(9) . . . . ?
C42 C43 C44 C48 -178.4(6) . . . . ?
C43 C44 C48 C49 -45.5(8) . . . . ?
C43 C44 C48 C50 75.4(7) . . . . ?
C44 C39 C40 C41 3.1(9) . . . . ?
C44 C39 C40 C45 -175.2(5) . . . . ?
C45 C40 C41 C42 177.3(6) . . . . ?
C51 N6 C38 C37 -170.7(6) . . . . ?
C51 N6 B2 N4 -12.8(10) . . . . ?
C51 N6 B2 N5 168.7(6) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C51 C52 C57 C58 118.4(7) . . . . ?
C51 C52 C57 C59 -117.3(7) . . . . ?
C51 C56 C60 C61 -155.1(7) . . . . ?
C51 C56 C60 C62 79.3(8) . . . . ?
C52 C51 C56 C55 -0.9(9) . . . . ?
C52 C51 C56 C60 179.9(6) . . . . ?
C52 C53 C54 C55 -0.6(11) . . . . ?
C53 C52 C57 C58 -60.4(8) . . . . ?
C53 C52 C57 C59 63.9(9) . . . . ?
C53 C54 C55 C56 1.3(11) . . . . ?
C54 C55 C56 C51 -0.6(10) . . . . ?
C54 C55 C56 C60 178.5(7) . . . . ?
C55 C56 C60 C61 25.8(10) . . . . ?
C55 C56 C60 C62 -99.7(8) . . . . ?
C56 C51 C52 C53 1.7(9) . . . . ?
C56 C51 C52 C57 -177.2(6) . . . . ?
C57 C52 C53 C54 178.0(6) . . . . ?
B1 N1 C1 Fe1 168.8(5) . . . . ?
B1 N1 C1 C2 76.6(7) . . . . ?
B1 N1 C1 C5 -97.1(7) . . . . ?
B1 N2 C11 C12 -1.8(8) . . . . ?
B1 N2 C13 C14 -105.9(8) . . . . ?
B1 N2 C13 C18 76.0(9) . . . . ?
B1 N3 C12 C11 0.3(8) . . . . ?
B1 N3 C25 C26 68.8(9) . . . . ?
B1 N3 C25 C30 -108.0(8) . . . . ?
B2 N4 C6 Fe1 163.5(5) . . . . ?
B2 N4 C6 C7 -102.6(7) . . . . ?
B2 N4 C6 C10 73.4(7) . . . . ?
B2 N5 C37 C38 -1.8(7) . . . . ?
B2 N5 C39 C40 60.7(8) . . . . ?
B2 N5 C39 C44 -117.2(7) . . . . ?
B2 N6 C38 C37 0.5(7) . . . . ?
B2 N6 C51 C52 -103.0(8) . . . . ?
B2 N6 C51 C56 75.7(8) . . . . ?
