#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:56:19 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708437.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_7708437
loop_
_publ_author_name
'Baierl, Ramona'
'Kostenko, Arseni'
'Hanusch, Franziska'
'Inoue, Shigeyoshi'
_publ_section_title
;
 Application of Ferrocene-Bridged N-Heterocyclic Carbene Stabilised
 Bis-Phosphinidenes in Sn(II) Complexation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03016G
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H56 Fe N4 P2, C4 H10 O'
_chemical_formula_sum            'C56 H66 Fe N4 O P2'
_chemical_formula_weight         928.92
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                101.033(19)
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                91.21(2)
_cell_formula_units_Z            1
_cell_length_a                   9.866(5)
_cell_length_b                   10.771(5)
_cell_length_c                   12.093(6)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3757
_cell_measurement_theta_min      2.3374
_cell_volume                     1232.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22312
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.56(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     982
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0429P)²+0.2974P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7103
_reflns_number_total             8496
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt03016g2.cif
_cod_data_source_block           compound_3a
_cod_database_code               7708437
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.4947(3) 0.4403(3) 0.4926(2) 1.000 0.0170(1) d . . .
P1 P Uani 0.3040(3) 0.3839(3) 0.6777(2) 1.000 0.0173(7) d U . .
P2 P Uani 0.6855(3) 0.4965(3) 0.3079(3) 1.000 0.0237(8) d U . .
N1 N Uani 0.1550(8) 0.2547(7) 0.7936(6) 1.000 0.0159(19) d U . .
N2 N Uani 0.1417(9) 0.1436(7) 0.6221(7) 1.000 0.0179(19) d U . .
N3 N Uani 0.8483(9) 0.7386(7) 0.3662(7) 1.000 0.0183(17) d U . .
N4 N Uani 0.8357(9) 0.6248(7) 0.1933(7) 1.000 0.022(2) d U . .
C1 C Uani 0.1990(10) 0.2589(9) 0.6905(8) 1.000 0.020(2) d U . .
O1D O Uiso 0.5263(10) 0.9588(10) -0.0088(8) 0.532(13) 0.0320(19) d DUP A 2
C2 C Uani 0.0782(11) 0.1460(9) 0.7874(8) 1.000 0.023(2) d U . .
C3 C Uani 0.0671(12) 0.0775(9) 0.6781(9) 1.000 0.028(2) d U . .
C4 C Uani 0.7922(9) 0.6284(8) 0.2932(8) 1.000 0.0142(19) d U . .
C5 C Uani 0.9239(10) 0.8078(9) 0.3062(9) 1.000 0.021(2) d U . .
C6 C Uani 0.9183(11) 0.7380(9) 0.2042(9) 1.000 0.024(2) d U . .
C7 C Uani 0.1864(12) 0.3620(9) 0.8897(8) 1.000 0.020(2) d U . .
C8 C Uani 0.3027(10) 0.3599(9) 0.9814(8) 1.000 0.019(2) d U . .
C9 C Uani 0.3328(11) 0.4664(10) 1.0672(9) 1.000 0.026(2) d U . .
C10 C Uani 0.2552(10) 0.5771(9) 1.0698(8) 1.000 0.022(2) d U . .
C11 C Uani 0.1357(11) 0.5659(9) 0.9744(8) 1.000 0.024(2) d U . .
C12 C Uani 0.1021(11) 0.4633(10) 0.8874(9) 1.000 0.019(2) d U . .
C13 C Uani 0.3844(10) 0.2484(9) 0.9817(9) 1.000 0.028(3) d U . .
C14 C Uani 0.2909(11) 0.6859(9) 1.1616(9) 1.000 0.038(3) d U . .
C15 C Uani -0.0195(11) 0.4631(10) 0.7907(9) 1.000 0.027(3) d U . .
C16 C Uani 0.1354(10) 0.1088(9) 0.4961(8) 1.000 0.020(2) d U . .
C17 C Uani 0.2273(10) 0.0277(9) 0.4608(9) 1.000 0.023(2) d U . .
C18 C Uani 0.2273(11) -0.0007(9) 0.3418(8) 1.000 0.028(3) d U . .
C19 C Uani 0.1278(12) 0.0529(10) 0.2615(9) 1.000 0.030(3) d U . .
C20 C Uani 0.0323(11) 0.1312(9) 0.3105(9) 1.000 0.027(2) d U . .
C21 C Uani 0.0319(10) 0.1611(9) 0.4222(9) 1.000 0.024(2) d U . .
C22 C Uani 0.3271(11) -0.0372(10) 0.5415(9) 1.000 0.028(3) d U . .
C23 C Uani 0.1374(14) 0.0266(12) 0.1376(9) 1.000 0.051(3) d U . .
C24 C Uani -0.0652(11) 0.2474(9) 0.4689(9) 1.000 0.031(3) d U . .
C25 C Uani 0.8552(10) 0.7725(8) 0.4846(8) 1.000 0.017(2) d U . .
C26 C Uani 0.9517(10) 0.7214(8) 0.5586(9) 1.000 0.022(2) d U . .
C27 C Uani 0.9531(12) 0.7511(10) 0.6814(9) 1.000 0.032(2) d U . .
C28 C Uani 0.8559(13) 0.8272(10) 0.7181(9) 1.000 0.033(3) d U . .
C29 C Uani 0.7672(12) 0.8802(8) 0.6467(9) 1.000 0.029(3) d U . .
C30 C Uani 0.7603(10) 0.8584(9) 0.5284(9) 1.000 0.022(2) d U . .
C31 C Uani 1.0554(11) 0.6305(10) 0.5125(10) 1.000 0.033(3) d U . .
C32 C Uani 0.8643(14) 0.8501(9) 0.8498(9) 1.000 0.049(3) d U . .
C33 C Uani 0.6620(12) 0.9153(10) 0.4448(10) 1.000 0.034(3) d U . .
C34 C Uani 0.8063(11) 0.5224(9) 0.0959(8) 1.000 0.017(2) d U . .
C35 C Uani 0.8901(12) 0.4182(10) 0.0965(9) 1.000 0.021(2) d U . .
C36 C Uani 0.8487(10) 0.3115(8) 0.0041(8) 1.000 0.021(2) d U . .
C37 C Uani 0.7378(12) 0.3158(9) -0.0789(8) 1.000 0.0254(19) d U . .
C38 C Uani 0.6587(11) 0.4164(9) -0.0810(8) 1.000 0.022(2) d U . .
C39 C Uani 0.6945(10) 0.5242(9) 0.0102(8) 1.000 0.021(2) d U . .
C40 C Uani 1.0158(11) 0.4213(10) 0.1938(8) 1.000 0.023(3) d U . .
C41 C Uani 0.6925(12) 0.1923(10) -0.1767(8) 1.000 0.039(3) d U . .
C42 C Uani 0.6012(11) 0.6376(9) 0.0104(9) 1.000 0.029(3) d U . .
C43 C Uani 0.3523(10) 0.3252(8) 0.5366(8) 1.000 0.0171(17) d U . .
C44 C Uani 0.4755(10) 0.2598(8) 0.5226(9) 1.000 0.022(2) d U . .
C45 C Uani 0.4950(12) 0.2566(9) 0.4128(10) 1.000 0.029(3) d U . .
C46 C Uani 0.3860(11) 0.3118(10) 0.3512(9) 1.000 0.027(2) d U . .
C47 C Uani 0.2974(11) 0.3605(9) 0.4317(8) 1.000 0.023(2) d U . .
C49 C Uani 0.6919(10) 0.5232(8) 0.5542(8) 1.000 0.020(2) d U . .
C50 C Uani 0.6091(12) 0.5622(10) 0.6313(9) 1.000 0.028(3) d U . .
C51 C Uani 0.4951(12) 0.6250(10) 0.5766(9) 1.000 0.028(3) d U . .
C52 C Uani 0.5077(11) 0.6149(8) 0.4566(8) 1.000 0.022(2) d U . .
C53 C Uani 0.6322(10) 0.5528(8) 0.4417(8) 1.000 0.0178(19) d U . .
O1A O Uiso 0.4681(11) 0.9331(12) -0.0045(9) 0.468(13) 0.031(2) d DUP A 1
C54D C Uiso 0.6938(12) 1.0576(15) 0.1493(10) 0.532(13) 0.039(4) d DUP A 2
C55D C Uiso 0.5451(13) 0.9883(16) 0.1110(10) 0.532(13) 0.034(3) d DUP A 2
C56D C Uiso 0.3958(13) 0.8878(13) -0.0643(9) 0.532(13) 0.033(3) d DUP A 2
C57D C Uiso 0.3848(12) 0.8372(12) -0.1847(8) 0.532(13) 0.043(3) d DUP A 2
C54A C Uiso 0.6170(13) 1.0096(15) 0.1718(9) 0.468(13) 0.049(4) d DUP A 1
C55A C Uiso 0.5989(14) 0.9961(15) 0.0378(10) 0.468(13) 0.033(3) d DUP A 1
C56A C Uiso 0.4365(15) 0.8928(18) -0.1289(11) 0.468(13) 0.034(3) d DUP A 1
C57A C Uiso 0.3076(14) 0.8185(16) -0.1733(10) 0.468(13) 0.034(4) d DUP A 1
H2 H Uiso 0.04004 0.12251 0.84708 1.000 0.0280 c RU . .
H3 H Uiso 0.01662 -0.00186 0.64653 1.000 0.0340 c RU . .
H5 H Uiso 0.96971 0.88957 0.33516 1.000 0.0250 c RU . .
H6 H Uiso 0.96218 0.75933 0.14680 1.000 0.0290 c RU . .
H9 H Uiso 0.41015 0.46647 1.12873 1.000 0.0310 c RU . .
H11 H Uiso 0.07743 0.63497 0.97314 1.000 0.0290 c RU . .
H13A H Uiso 0.39619 0.21443 0.90330 1.000 0.0420 c RU . .
H13B H Uiso 0.33621 0.18365 1.00908 1.000 0.0420 c RU . .
H13C H Uiso 0.47564 0.27215 1.03294 1.000 0.0420 c RU . .
H14A H Uiso 0.25888 0.76181 1.13329 1.000 0.0560 c RU . .
H14B H Uiso 0.39182 0.69505 1.18953 1.000 0.0560 c RU . .
H14C H Uiso 0.24639 0.67506 1.22485 1.000 0.0560 c RU . .
H15A H Uiso 0.01316 0.46574 0.71984 1.000 0.0410 c RU . .
H15B H Uiso -0.07223 0.53747 0.80941 1.000 0.0410 c RU . .
H15C H Uiso -0.07925 0.38587 0.77931 1.000 0.0410 c RU . .
H18 H Uiso 0.29283 -0.05531 0.31453 1.000 0.0330 c RU . .
H20 H Uiso -0.03678 0.16477 0.25930 1.000 0.0320 c RU . .
H22A H Uiso 0.39048 -0.08461 0.49911 1.000 0.0430 c RU . .
H22B H Uiso 0.27450 -0.09562 0.57246 1.000 0.0430 c RU . .
H22C H Uiso 0.38054 0.02676 0.60516 1.000 0.0430 c RU . .
H23A H Uiso 0.12244 0.10414 0.10668 1.000 0.0760 c RU . .
H23B H Uiso 0.06659 -0.03958 0.09382 1.000 0.0760 c RU . .
H23C H Uiso 0.22965 -0.00188 0.13099 1.000 0.0760 c RU . .
H24A H Uiso -0.13632 0.26514 0.40533 1.000 0.0460 c RU . .
H24B H Uiso -0.01448 0.32685 0.51236 1.000 0.0460 c RU . .
H24C H Uiso -0.10946 0.20786 0.52011 1.000 0.0460 c RU . .
H27 H Uiso 1.02017 0.71815 0.73479 1.000 0.0380 c RU . .
H29 H Uiso 0.70482 0.93603 0.67756 1.000 0.0350 c RU . .
H31A H Uiso 1.00422 0.55796 0.45687 1.000 0.0490 c RU . .
H31B H Uiso 1.11357 0.60041 0.57683 1.000 0.0490 c RU . .
H31C H Uiso 1.11408 0.67530 0.47466 1.000 0.0490 c RU . .
H32A H Uiso 0.83313 0.93433 0.87600 1.000 0.0730 c RU . .
H32B H Uiso 0.96040 0.84481 0.88976 1.000 0.0730 c RU . .
H32C H Uiso 0.80471 0.78553 0.86700 1.000 0.0730 c RU . .
H33A H Uiso 0.71167 0.94498 0.39145 1.000 0.0510 c RU . .
H33B H Uiso 0.62111 0.98700 0.48642 1.000 0.0510 c RU . .
H33C H Uiso 0.58838 0.85154 0.40134 1.000 0.0510 c RU . .
H36 H Uiso 0.89997 0.23767 0.00184 1.000 0.0250 c RU . .
H38 H Uiso 0.58073 0.41530 -0.14226 1.000 0.0270 c RU . .
H40A H Uiso 1.08061 0.36017 0.16802 1.000 0.0350 c RU . .
H40B H Uiso 0.98605 0.39925 0.26045 1.000 0.0350 c RU . .
H40C H Uiso 1.06196 0.50660 0.21564 1.000 0.0350 c RU . .
H41A H Uiso 0.61220 0.20889 -0.23345 1.000 0.0590 c RU . .
H41B H Uiso 0.66778 0.12219 -0.14210 1.000 0.0590 c RU . .
H41C H Uiso 0.76961 0.16972 -0.21494 1.000 0.0590 c RU . .
H42A H Uiso 0.65692 0.71436 0.01132 1.000 0.0430 c RU . .
H42B H Uiso 0.56071 0.64976 0.07891 1.000 0.0430 c RU . .
H42C H Uiso 0.52678 0.62061 -0.05909 1.000 0.0430 c RU . .
H44 H Uiso 0.53818 0.22462 0.58357 1.000 0.0260 c RU . .
H45 H Uiso 0.57361 0.21753 0.38114 1.000 0.0350 c RU . .
H46 H Uiso 0.37233 0.31967 0.26860 1.000 0.0320 c RU . .
H47 H Uiso 0.21134 0.40675 0.41377 1.000 0.0280 c RU . .
H49 H Uiso 0.77736 0.47577 0.57095 1.000 0.0230 c RU . .
H50 H Uiso 0.62636 0.55000 0.71281 1.000 0.0330 c RU . .
H51 H Uiso 0.41964 0.66470 0.61247 1.000 0.0340 c RU . .
H52 H Uiso 0.44177 0.64736 0.39569 1.000 0.0270 c RU . .
H54D H Uiso 0.76308 0.99693 0.13265 0.532(13) 0.0590 c RUP A 2
H54E H Uiso 0.71273 1.09315 0.23226 0.532(13) 0.0590 c RUP A 2
H54F H Uiso 0.69830 1.12607 0.10696 0.532(13) 0.0590 c RUP A 2
H55C H Uiso 0.54156 0.91069 0.14324 0.532(13) 0.0410 c RUP A 2
H55D H Uiso 0.47403 1.04467 0.13523 0.532(13) 0.0410 c RUP A 2
H56C H Uiso 0.38473 0.81711 -0.02463 0.532(13) 0.0400 c RUP A 2
H56D H Uiso 0.31895 0.94392 -0.05522 0.532(13) 0.0400 c RUP A 2
H57D H Uiso 0.38231 0.90688 -0.22652 0.532(13) 0.0650 c RUP A 2
H57E H Uiso 0.29947 0.78241 -0.21471 0.532(13) 0.0650 c RUP A 2
H57F H Uiso 0.46507 0.78772 -0.19519 0.532(13) 0.0650 c RUP A 2
H54A H Uiso 0.53356 1.04315 0.19544 0.468(13) 0.0740 c RUP A 1
H54B H Uiso 0.69760 1.06762 0.21129 0.468(13) 0.0740 c RUP A 1
H54C H Uiso 0.63119 0.92630 0.19220 0.468(13) 0.0740 c RUP A 1
H55A H Uiso 0.60154 1.08005 0.01615 0.468(13) 0.0400 c RUP A 1
H55B H Uiso 0.67179 0.94562 0.00896 0.468(13) 0.0400 c RUP A 1
H56A H Uiso 0.43312 0.96883 -0.16400 0.468(13) 0.0400 c RUP A 1
H56B H Uiso 0.51242 0.84254 -0.15225 0.468(13) 0.0400 c RUP A 1
H57A H Uiso 0.28749 0.80261 -0.25776 0.468(13) 0.0510 c RUP A 1
H57B H Uiso 0.23290 0.86456 -0.14505 0.468(13) 0.0510 c RUP A 1
H57C H Uiso 0.31453 0.73757 -0.14745 0.468(13) 0.0510 c RUP A 1
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'
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'
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 Fe1 C44 40.9(4) . . . yes
C43 Fe1 C45 68.0(4) . . . yes
C43 Fe1 C46 68.0(4) . . . yes
C43 Fe1 C47 39.8(4) . . . yes
C43 Fe1 C49 140.5(4) . . . yes
C43 Fe1 C50 112.8(4) . . . yes
C43 Fe1 C51 111.3(4) . . . yes
C43 Fe1 C52 138.4(4) . . . yes
C43 Fe1 C53 177.6(4) . . . yes
C44 Fe1 C45 39.3(4) . . . yes
C44 Fe1 C46 66.5(4) . . . yes
C44 Fe1 C47 67.7(4) . . . yes
C44 Fe1 C49 113.0(4) . . . yes
C44 Fe1 C50 112.4(4) . . . yes
C44 Fe1 C51 139.6(4) . . . yes
C44 Fe1 C52 177.5(4) . . . yes
C44 Fe1 C53 139.3(4) . . . yes
C45 Fe1 C46 39.7(5) . . . yes
C45 Fe1 C47 68.7(5) . . . yes
C45 Fe1 C49 112.1(4) . . . yes
C45 Fe1 C50 138.0(5) . . . yes
C45 Fe1 C51 178.8(5) . . . yes
C45 Fe1 C52 139.0(4) . . . yes
C45 Fe1 C53 110.8(4) . . . yes
C46 Fe1 C47 41.9(4) . . . yes
C46 Fe1 C49 138.6(4) . . . yes
C46 Fe1 C50 177.5(5) . . . yes
C46 Fe1 C51 141.2(5) . . . yes
C46 Fe1 C52 111.1(4) . . . yes
C46 Fe1 C53 109.8(4) . . . yes
C47 Fe1 C49 179.1(4) . . . yes
C47 Fe1 C50 140.2(5) . . . yes
C47 Fe1 C51 111.4(5) . . . yes
C47 Fe1 C52 110.3(4) . . . yes
C47 Fe1 C53 138.0(4) . . . yes
C49 Fe1 C50 39.3(4) . . . yes
C49 Fe1 C51 67.8(4) . . . yes
C49 Fe1 C52 69.0(4) . . . yes
C49 Fe1 C53 41.7(4) . . . yes
C50 Fe1 C51 41.1(5) . . . yes
C50 Fe1 C52 70.1(4) . . . yes
C50 Fe1 C53 69.5(4) . . . yes
C51 Fe1 C52 42.2(4) . . . yes
C51 Fe1 C53 70.0(4) . . . yes
C52 Fe1 C53 41.3(4) . . . yes
C1 P1 C43 102.6(4) . . . yes
C4 P2 C53 103.6(4) . . . yes
C1 N1 C2 112.8(8) . . . yes
C1 N1 C7 120.3(8) . . . yes
C2 N1 C7 126.9(8) . . . yes
C1 N2 C3 112.1(8) . . . yes
C1 N2 C16 123.7(8) . . . yes
C3 N2 C16 123.0(8) . . . yes
C4 N3 C5 108.4(8) . . . yes
C4 N3 C25 127.8(8) . . . yes
C5 N3 C25 123.0(8) . . . yes
C4 N4 C6 108.3(8) . . . yes
C4 N4 C34 125.3(8) . . . yes
C6 N4 C34 126.4(8) . . . yes
P1 C1 N1 122.0(7) . . . yes
P1 C1 N2 136.8(7) . . . yes
N1 C1 N2 101.2(8) . . . yes
C55D O1D C56D 112.8(10) . . . yes
N1 C2 C3 106.1(9) . . . yes
N2 C3 C2 107.8(9) . . . yes
P2 C4 N3 133.5(7) . . . yes
P2 C4 N4 119.4(7) . . . yes
N3 C4 N4 107.1(8) . . . yes
N3 C5 C6 107.4(9) . . . yes
N4 C6 C5 108.7(9) . . . yes
N1 C7 C12 118.1(9) . . . yes
C8 C7 C12 122.8(9) . . . no
N1 C7 C8 119.1(9) . . . yes
C7 C8 C9 116.9(9) . . . no
C9 C8 C13 122.6(9) . . . no
C7 C8 C13 120.5(9) . . . no
C8 C9 C10 124.2(10) . . . no
C9 C10 C14 122.0(9) . . . no
C11 C10 C14 124.2(9) . . . no
C9 C10 C11 113.8(9) . . . no
C10 C11 C12 124.2(10) . . . no
C7 C12 C11 117.9(10) . . . no
C11 C12 C15 120.2(10) . . . no
C7 C12 C15 121.9(9) . . . no
N2 C16 C17 117.4(9) . . . yes
C17 C16 C21 125.0(9) . . . no
N2 C16 C21 117.7(9) . . . yes
C16 C17 C18 117.8(9) . . . no
C16 C17 C22 123.5(9) . . . no
C18 C17 C22 118.7(9) . . . no
C17 C18 C19 120.2(9) . . . no
C18 C19 C20 115.6(9) . . . no
C20 C19 C23 126.1(10) . . . no
C18 C19 C23 118.3(10) . . . no
C19 C20 C21 125.2(10) . . . no
C16 C21 C24 121.0(9) . . . no
C20 C21 C24 123.0(10) . . . no
C16 C21 C20 116.0(9) . . . no
N3 C25 C26 119.3(9) . . . yes
C26 C25 C30 120.3(9) . . . no
N3 C25 C30 120.4(9) . . . yes
C25 C26 C27 119.1(9) . . . no
C27 C26 C31 120.2(9) . . . no
C25 C26 C31 120.6(9) . . . no
C26 C27 C28 118.5(10) . . . no
C27 C28 C29 121.8(10) . . . no
C29 C28 C32 123.8(11) . . . no
C27 C28 C32 114.3(10) . . . no
C28 C29 C30 123.3(10) . . . no
C25 C30 C33 118.0(9) . . . no
C29 C30 C33 125.2(10) . . . no
C25 C30 C29 116.9(9) . . . no
N4 C34 C35 118.2(9) . . . yes
N4 C34 C39 119.5(9) . . . yes
C35 C34 C39 122.1(9) . . . no
C34 C35 C36 116.8(9) . . . no
C34 C35 C40 120.2(9) . . . no
C36 C35 C40 123.0(10) . . . no
C35 C36 C37 119.7(9) . . . no
C36 C37 C38 123.7(9) . . . no
C36 C37 C41 117.6(9) . . . no
C38 C37 C41 118.6(9) . . . no
C37 C38 C39 118.7(9) . . . no
C34 C39 C38 119.0(9) . . . no
C38 C39 C42 118.8(9) . . . no
C34 C39 C42 122.2(9) . . . no
Fe1 C43 C44 69.1(5) . . . yes
Fe1 C43 C47 69.1(6) . . . yes
P1 C43 C44 124.7(7) . . . yes
P1 C43 C47 126.8(8) . . . yes
C44 C43 C47 107.0(9) . . . no
Fe1 C43 P1 115.9(5) . . . yes
Fe1 C44 C43 70.0(5) . . . yes
C43 C44 C45 109.0(9) . . . no
Fe1 C44 C45 69.3(6) . . . yes
Fe1 C45 C44 71.4(6) . . . yes
Fe1 C45 C46 71.6(6) . . . yes
C44 C45 C46 109.6(10) . . . no
Fe1 C46 C45 68.7(6) . . . yes
Fe1 C46 C47 68.2(6) . . . yes
C45 C46 C47 106.9(9) . . . no
Fe1 C47 C46 69.9(6) . . . yes
C43 C47 C46 107.3(9) . . . no
Fe1 C47 C43 71.1(6) . . . yes
Fe1 C49 C50 69.5(6) . . . yes
C50 C49 C53 110.5(9) . . . no
Fe1 C49 C53 69.4(5) . . . yes
Fe1 C50 C49 71.2(6) . . . yes
C49 C50 C51 109.1(9) . . . no
Fe1 C50 C51 70.2(6) . . . yes
Fe1 C51 C50 68.7(6) . . . yes
Fe1 C51 C52 67.6(5) . . . yes
C50 C51 C52 106.5(9) . . . no
Fe1 C52 C51 70.2(6) . . . yes
Fe1 C52 C53 71.0(5) . . . yes
C51 C52 C53 108.6(9) . . . no
Fe1 C53 C49 68.9(5) . . . yes
Fe1 C53 C52 67.7(5) . . . yes
P2 C53 C49 126.7(7) . . . yes
P2 C53 C52 127.1(7) . . . yes
C49 C53 C52 105.2(8) . . . no
Fe1 C53 P2 119.0(5) . . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C6 C5 H5 126.00 . . . no
N3 C5 H5 126.00 . . . no
N4 C6 H6 126.00 . . . no
C5 C6 H6 126.00 . . . no
C10 C9 H9 118.00 . . . no
C8 C9 H9 118.00 . . . no
C10 C11 H11 118.00 . . . no
C12 C11 H11 118.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C8 C13 H13A 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C12 C15 H15C 109.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C21 C20 H20 117.00 . . . no
C19 C20 H20 117.00 . . . no
C17 C22 H22A 110.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 110.00 . . . no
H22B C22 H22C 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 110.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C19 C23 H23C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
C21 C24 H24B 109.00 . . . no
H24B C24 H24C 109.00 . . . no
H24A C24 H24C 110.00 . . . no
C26 C27 H27 121.00 . . . no
C28 C27 H27 121.00 . . . no
C30 C29 H29 118.00 . . . no
C28 C29 H29 118.00 . . . no
C26 C31 H31A 109.00 . . . no
C26 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 110.00 . . . no
C26 C31 H31B 109.00 . . . no
C28 C32 H32A 109.00 . . . no
C28 C32 H32B 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
C28 C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
C30 C33 H33B 109.00 . . . no
C30 C33 H33C 109.00 . . . no
C30 C33 H33A 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 110.00 . . . no
H33A C33 H33B 109.00 . . . no
C37 C36 H36 120.00 . . . no
C35 C36 H36 120.00 . . . no
C39 C38 H38 121.00 . . . no
C37 C38 H38 121.00 . . . no
C35 C40 H40A 109.00 . . . no
C35 C40 H40C 109.00 . . . no
H40A C40 H40B 110.00 . . . no
C35 C40 H40B 110.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40C 109.00 . . . no
C37 C41 H41A 109.00 . . . no
C37 C41 H41B 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
C37 C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
C39 C42 H42B 110.00 . . . no
C39 C42 H42C 109.00 . . . no
H42A C42 H42B 110.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
C39 C42 H42A 109.00 . . . no
Fe1 C44 H44 126.00 . . . no
C43 C44 H44 126.00 . . . no
C45 C44 H44 125.00 . . . no
C44 C45 H45 125.00 . . . no
C46 C45 H45 125.00 . . . no
Fe1 C45 H45 125.00 . . . no
C45 C46 H46 127.00 . . . no
C47 C46 H46 127.00 . . . no
Fe1 C46 H46 127.00 . . . no
C43 C47 H47 126.00 . . . no
C46 C47 H47 126.00 . . . no
Fe1 C47 H47 126.00 . . . no
Fe1 C49 H49 125.00 . . . no
C50 C49 H49 125.00 . . . no
C53 C49 H49 125.00 . . . no
Fe1 C50 H50 125.00 . . . no
C49 C50 H50 125.00 . . . no
C51 C50 H50 125.00 . . . no
C50 C51 H51 127.00 . . . no
C52 C51 H51 127.00 . . . no
Fe1 C51 H51 127.00 . . . no
C51 C52 H52 126.00 . . . no
C53 C52 H52 126.00 . . . no
Fe1 C52 H52 126.00 . . . no
C55A O1A C56A 112.7(11) . . . yes
O1D C55D C54D 102.6(10) . . . yes
O1D C56D C57D 113.7(10) . . . yes
C55D C54D H54E 109.00 . . . no
C55D C54D H54F 109.00 . . . no
H54D C54D H54E 109.00 . . . no
H54D C54D H54F 110.00 . . . no
H54E C54D H54F 109.00 . . . no
C55D C54D H54D 109.00 . . . no
O1D C55D H55C 111.00 . . . no
C54D C55D H55C 111.00 . . . no
C54D C55D H55D 111.00 . . . no
H55C C55D H55D 109.00 . . . no
O1D C55D H55D 111.00 . . . no
O1D C56D H56C 109.00 . . . no
C57D C56D H56C 109.00 . . . no
C57D C56D H56D 109.00 . . . no
O1D C56D H56D 109.00 . . . no
H56C C56D H56D 108.00 . . . no
C56D C57D H57E 109.00 . . . no
C56D C57D H57F 109.00 . . . no
C56D C57D H57D 109.00 . . . no
H57D C57D H57F 109.00 . . . no
H57E C57D H57F 109.00 . . . no
H57D C57D H57E 109.00 . . . no
O1A C55A C54A 102.6(11) . . . yes
O1A C56A C57A 113.6(12) . . . yes
C55A C54A H54A 109.00 . . . no
C55A C54A H54B 109.00 . . . no
C55A C54A H54C 109.00 . . . no
H54A C54A H54B 110.00 . . . no
H54A C54A H54C 109.00 . . . no
H54B C54A H54C 109.00 . . . no
O1A C55A H55A 111.00 . . . no
O1A C55A H55B 111.00 . . . no
C54A C55A H55A 111.00 . . . no
C54A C55A H55B 111.00 . . . no
H55A C55A H55B 109.00 . . . no
O1A C56A H56A 109.00 . . . no
O1A C56A H56B 109.00 . . . no
C57A C56A H56A 109.00 . . . no
C57A C56A H56B 109.00 . . . no
H56A C56A H56B 108.00 . . . no
C56A C57A H57A 109.00 . . . no
C56A C57A H57B 109.00 . . . no
C56A C57A H57C 109.00 . . . no
H57A C57A H57B 109.00 . . . no
H57A C57A H57C 109.00 . . . no
H57B C57A H57C 110.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C43 2.069(10) . . yes
Fe1 C44 2.057(10) . . yes
Fe1 C45 2.029(11) . . yes
Fe1 C46 2.066(11) . . yes
Fe1 C47 2.042(11) . . yes
Fe1 C49 2.053(10) . . yes
Fe1 C50 2.032(11) . . yes
Fe1 C51 2.053(11) . . yes
Fe1 C52 2.017(9) . . yes
Fe1 C53 2.061(10) . . yes
P1 C1 1.731(10) . . yes
P1 C43 1.863(10) . . yes
P2 C4 1.808(10) . . yes
P2 C53 1.803(10) . . yes
N1 C1 1.410(12) . . yes
N1 C2 1.362(13) . . yes
N1 C7 1.451(12) . . yes
N2 C1 1.390(13) . . yes
N2 C3 1.369(14) . . yes
N2 C16 1.486(12) . . yes
N3 C4 1.366(12) . . yes
N3 C5 1.430(13) . . yes
N3 C25 1.395(12) . . yes
N4 C4 1.357(12) . . yes
N4 C6 1.422(13) . . yes
N4 C34 1.427(12) . . yes
O1D C55D 1.395(15) . . yes
O1D C56D 1.449(16) . . yes
C2 C3 1.367(14) . . no
C5 C6 1.306(15) . . no
C7 C8 1.427(14) . . no
C7 C12 1.387(15) . . no
C8 C13 1.461(14) . . no
C8 C9 1.373(14) . . no
C9 C10 1.429(15) . . no
C10 C11 1.456(14) . . no
C10 C14 1.433(14) . . no
C11 C12 1.355(14) . . no
C12 C15 1.494(15) . . no
C16 C17 1.348(14) . . no
C16 C21 1.415(14) . . no
C17 C22 1.519(15) . . no
C17 C18 1.413(14) . . no
C18 C19 1.445(15) . . no
C19 C20 1.422(16) . . no
C19 C23 1.494(15) . . no
C20 C21 1.328(15) . . no
C21 C24 1.469(15) . . no
C25 C30 1.437(14) . . no
C25 C26 1.368(14) . . no
C26 C27 1.455(15) . . no
C26 C31 1.544(15) . . no
C27 C28 1.363(17) . . no
C28 C29 1.318(16) . . no
C28 C32 1.549(15) . . no
C29 C30 1.392(15) . . no
C30 C33 1.483(15) . . no
C34 C39 1.353(14) . . no
C34 C35 1.408(15) . . no
C35 C36 1.428(14) . . no
C35 C40 1.519(15) . . no
C36 C37 1.333(14) . . no
C37 C41 1.589(14) . . no
C37 C38 1.350(15) . . no
C38 C39 1.422(14) . . no
C39 C42 1.545(14) . . no
C43 C44 1.441(14) . . no
C43 C47 1.400(13) . . no
C44 C45 1.374(16) . . no
C45 C46 1.390(16) . . no
C46 C47 1.470(15) . . no
C49 C50 1.375(15) . . no
C49 C53 1.465(13) . . no
C50 C51 1.435(16) . . no
C51 C52 1.465(14) . . no
C52 C53 1.438(14) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22B 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24C 0.9800 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C36 H36 0.9500 . . no
C38 H38 0.9500 . . no
C40 H40B 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40C 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41A 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C44 H44 1.0000 . . no
C45 H45 1.0000 . . no
C46 H46 1.0000 . . no
C47 H47 1.0000 . . no
C49 H49 1.0000 . . no
C50 H50 1.0000 . . no
C51 H51 1.0000 . . no
C52 H52 1.0000 . . no
O1A C56A 1.449(17) . . yes
O1A C55A 1.395(18) . . yes
C54D C55D 1.571(19) . . no
C56D C57D 1.435(14) . . no
C54D H54F 0.9800 . . no
C54D H54D 0.9800 . . no
C54D H54E 0.9800 . . no
C55D H55D 0.9900 . . no
C55D H55C 0.9900 . . no
C56D H56D 0.9900 . . no
C56D H56C 0.9900 . . no
C57D H57F 0.9800 . . no
C57D H57D 0.9800 . . no
C57D H57E 0.9800 . . no
C54A C55A 1.571(16) . . no
C56A C57A 1.44(2) . . no
C54A H54A 0.9800 . . no
C54A H54B 0.9800 . . no
C54A H54C 0.9800 . . no
C55A H55A 0.9900 . . no
C55A H55B 0.9900 . . no
C56A H56A 0.9900 . . no
C56A H56B 0.9900 . . no
C57A H57A 0.9800 . . no
C57A H57B 0.9800 . . no
C57A H57C 0.9800 . . no
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
C44 Fe1 C43 P1 119.5(8) . . . . no
C44 Fe1 C43 C47 -118.8(8) . . . . no
C45 Fe1 C43 P1 155.5(7) . . . . no
C45 Fe1 C43 C44 36.1(6) . . . . no
C45 Fe1 C43 C47 -82.7(6) . . . . no
C46 Fe1 C43 P1 -161.6(7) . . . . no
C46 Fe1 C43 C44 79.0(6) . . . . no
C46 Fe1 C43 C47 -39.8(6) . . . . no
C47 Fe1 C43 P1 -121.8(8) . . . . no
C47 Fe1 C43 C44 118.8(8) . . . . no
C49 Fe1 C43 P1 57.0(8) . . . . no
C49 Fe1 C43 C44 -62.5(8) . . . . no
C49 Fe1 C43 C47 178.7(7) . . . . no
C50 Fe1 C43 P1 21.1(7) . . . . no
C50 Fe1 C43 C44 -98.4(7) . . . . no
C50 Fe1 C43 C47 142.8(6) . . . . no
C51 Fe1 C43 P1 -23.5(7) . . . . no
C51 Fe1 C43 C44 -142.9(6) . . . . no
C51 Fe1 C43 C47 98.3(6) . . . . no
C52 Fe1 C43 P1 -64.1(8) . . . . no
C52 Fe1 C43 C44 176.4(6) . . . . no
C52 Fe1 C43 C47 57.6(8) . . . . no
C43 Fe1 C44 C45 120.5(9) . . . . no
C45 Fe1 C44 C43 -120.5(9) . . . . no
C46 Fe1 C44 C43 -83.0(6) . . . . no
C46 Fe1 C44 C45 37.5(7) . . . . no
C47 Fe1 C44 C43 -37.3(6) . . . . no
C47 Fe1 C44 C45 83.2(7) . . . . no
C49 Fe1 C44 C43 142.2(6) . . . . no
C49 Fe1 C44 C45 -97.3(7) . . . . no
C50 Fe1 C44 C43 99.5(6) . . . . no
C50 Fe1 C44 C45 -140.0(7) . . . . no
C51 Fe1 C44 C43 60.0(9) . . . . no
C51 Fe1 C44 C45 -179.5(8) . . . . no
C53 Fe1 C44 C43 -176.4(6) . . . . no
C53 Fe1 C44 C45 -55.8(9) . . . . no
C43 Fe1 C45 C44 -37.5(6) . . . . no
C43 Fe1 C45 C46 81.6(7) . . . . no
C44 Fe1 C45 C46 119.0(10) . . . . no
C46 Fe1 C45 C44 -119.0(10) . . . . no
C47 Fe1 C45 C44 -80.4(7) . . . . no
C47 Fe1 C45 C46 38.6(6) . . . . no
C49 Fe1 C45 C44 99.8(7) . . . . no
C49 Fe1 C45 C46 -141.2(6) . . . . no
C50 Fe1 C45 C44 62.7(10) . . . . no
C50 Fe1 C45 C46 -178.3(7) . . . . no
C52 Fe1 C45 C44 -177.3(7) . . . . no
C52 Fe1 C45 C46 -58.3(10) . . . . no
C53 Fe1 C45 C44 144.8(6) . . . . no
C53 Fe1 C45 C46 -96.2(7) . . . . no
C43 Fe1 C46 C45 -81.7(7) . . . . no
C43 Fe1 C46 C47 37.8(6) . . . . no
C44 Fe1 C46 C45 -37.2(7) . . . . no
C44 Fe1 C46 C47 82.3(6) . . . . no
C45 Fe1 C46 C47 119.5(9) . . . . no
C47 Fe1 C46 C45 -119.5(9) . . . . no
C49 Fe1 C46 C45 61.5(9) . . . . no
C49 Fe1 C46 C47 -179.0(6) . . . . no
C51 Fe1 C46 C45 -178.7(8) . . . . no
C51 Fe1 C46 C47 -59.2(9) . . . . no
C52 Fe1 C46 C45 143.2(7) . . . . no
C52 Fe1 C46 C47 -97.2(6) . . . . no
C53 Fe1 C46 C45 99.1(7) . . . . no
C53 Fe1 C46 C47 -141.4(6) . . . . no
C43 Fe1 C47 C46 -117.4(8) . . . . no
C44 Fe1 C47 C43 38.3(6) . . . . no
C44 Fe1 C47 C46 -79.0(6) . . . . no
C45 Fe1 C47 C43 80.8(6) . . . . no
C45 Fe1 C47 C46 -36.6(6) . . . . no
C46 Fe1 C47 C43 117.4(8) . . . . no
C50 Fe1 C47 C43 -60.4(9) . . . . no
C50 Fe1 C47 C46 -177.8(7) . . . . no
C51 Fe1 C47 C43 -98.0(6) . . . . no
C51 Fe1 C47 C46 144.7(6) . . . . no
C52 Fe1 C47 C43 -143.3(6) . . . . no
C52 Fe1 C47 C46 99.4(6) . . . . no
C53 Fe1 C47 C43 178.6(6) . . . . no
C53 Fe1 C47 C46 61.3(8) . . . . no
C43 Fe1 C49 C50 -58.6(9) . . . . no
C43 Fe1 C49 C53 178.7(6) . . . . no
C44 Fe1 C49 C50 -97.7(7) . . . . no
C44 Fe1 C49 C53 139.6(6) . . . . no
C45 Fe1 C49 C50 -140.4(7) . . . . no
C45 Fe1 C49 C53 96.9(6) . . . . no
C46 Fe1 C49 C50 -177.7(7) . . . . no
C46 Fe1 C49 C53 59.6(8) . . . . no
C50 Fe1 C49 C53 -122.7(8) . . . . no
C51 Fe1 C49 C50 38.3(6) . . . . no
C51 Fe1 C49 C53 -84.4(6) . . . . no
C52 Fe1 C49 C50 83.8(6) . . . . no
C52 Fe1 C49 C53 -38.8(5) . . . . no
C53 Fe1 C49 C50 122.7(8) . . . . no
C43 Fe1 C50 C49 143.9(6) . . . . no
C43 Fe1 C50 C51 -96.8(7) . . . . no
C44 Fe1 C50 C49 99.5(6) . . . . no
C44 Fe1 C50 C51 -141.2(6) . . . . no
C45 Fe1 C50 C49 62.0(9) . . . . no
C45 Fe1 C50 C51 -178.7(7) . . . . no
C47 Fe1 C50 C49 -178.9(6) . . . . no
C47 Fe1 C50 C51 -59.6(9) . . . . no
C49 Fe1 C50 C51 119.3(9) . . . . no
C51 Fe1 C50 C49 -119.3(9) . . . . no
C52 Fe1 C50 C49 -80.8(6) . . . . no
C52 Fe1 C50 C51 38.5(6) . . . . no
C53 Fe1 C50 C49 -36.7(6) . . . . no
C53 Fe1 C50 C51 82.6(7) . . . . no
C43 Fe1 C51 C50 100.7(7) . . . . no
C43 Fe1 C51 C52 -139.9(6) . . . . no
C44 Fe1 C51 C50 63.2(10) . . . . no
C44 Fe1 C51 C52 -177.3(7) . . . . no
C46 Fe1 C51 C50 -178.4(7) . . . . no
C46 Fe1 C51 C52 -58.9(10) . . . . no
C47 Fe1 C51 C50 143.6(6) . . . . no
C47 Fe1 C51 C52 -97.0(7) . . . . no
C49 Fe1 C51 C50 -36.7(6) . . . . no
C49 Fe1 C51 C52 82.8(7) . . . . no
C50 Fe1 C51 C52 119.4(9) . . . . no
C52 Fe1 C51 C50 -119.4(9) . . . . no
C53 Fe1 C51 C50 -81.5(7) . . . . no
C53 Fe1 C51 C52 38.0(6) . . . . no
C43 Fe1 C52 C51 64.7(8) . . . . no
C43 Fe1 C52 C53 -176.4(6) . . . . no
C45 Fe1 C52 C51 -179.6(8) . . . . no
C45 Fe1 C52 C53 -60.7(9) . . . . no
C46 Fe1 C52 C51 144.9(7) . . . . no
C46 Fe1 C52 C53 -96.3(6) . . . . no
C47 Fe1 C52 C51 99.9(7) . . . . no
C47 Fe1 C52 C53 -141.2(6) . . . . no
C49 Fe1 C52 C51 -79.6(7) . . . . no
C49 Fe1 C52 C53 39.2(5) . . . . no
C50 Fe1 C52 C51 -37.5(7) . . . . no
C50 Fe1 C52 C53 81.3(6) . . . . no
C51 Fe1 C52 C53 118.9(8) . . . . no
C53 Fe1 C52 C51 -118.9(8) . . . . no
C44 Fe1 C53 P2 55.1(9) . . . . no
C44 Fe1 C53 C49 -66.2(8) . . . . no
C44 Fe1 C53 C52 176.3(6) . . . . no
C45 Fe1 C53 P2 21.0(7) . . . . no
C45 Fe1 C53 C49 -100.3(6) . . . . no
C45 Fe1 C53 C52 142.2(6) . . . . no
C46 Fe1 C53 P2 -21.4(7) . . . . no
C46 Fe1 C53 C49 -142.7(6) . . . . no
C46 Fe1 C53 C52 99.8(6) . . . . no
C47 Fe1 C53 P2 -59.9(8) . . . . no
C47 Fe1 C53 C49 178.8(6) . . . . no
C47 Fe1 C53 C52 61.3(8) . . . . no
C49 Fe1 C53 P2 121.3(8) . . . . no
C49 Fe1 C53 C52 -117.5(7) . . . . no
C50 Fe1 C53 P2 156.0(7) . . . . no
C50 Fe1 C53 C49 34.7(6) . . . . no
C50 Fe1 C53 C52 -82.7(6) . . . . no
C51 Fe1 C53 P2 -160.1(7) . . . . no
C51 Fe1 C53 C49 78.7(6) . . . . no
C51 Fe1 C53 C52 -38.8(6) . . . . no
C52 Fe1 C53 P2 -121.3(8) . . . . no
C52 Fe1 C53 C49 117.5(7) . . . . no
C43 P1 C1 N1 170.4(8) . . . . no
C43 P1 C1 N2 -5.9(12) . . . . no
C1 P1 C43 Fe1 -174.6(5) . . . . no
C1 P1 C43 C44 -93.0(9) . . . . no
C1 P1 C43 C47 103.1(9) . . . . no
C53 P2 C4 N3 11.4(11) . . . . no
C53 P2 C4 N4 -171.5(7) . . . . no
C4 P2 C53 Fe1 175.6(5) . . . . no
C4 P2 C53 C49 -100.2(9) . . . . no
C4 P2 C53 C52 92.7(9) . . . . no
C2 N1 C1 P1 -177.3(7) . . . . no
C2 N1 C1 N2 0.1(11) . . . . no
C7 N1 C1 P1 5.8(13) . . . . no
C7 N1 C1 N2 -176.8(8) . . . . no
C1 N1 C2 C3 -1.6(12) . . . . no
C7 N1 C2 C3 175.1(9) . . . . no
C1 N1 C7 C8 -98.1(11) . . . . no
C1 N1 C7 C12 81.2(13) . . . . no
C2 N1 C7 C8 85.5(13) . . . . no
C2 N1 C7 C12 -95.3(12) . . . . no
C3 N2 C1 P1 178.2(9) . . . . no
C3 N2 C1 N1 1.4(11) . . . . no
C16 N2 C1 P1 -14.4(16) . . . . no
C16 N2 C1 N1 168.8(8) . . . . no
C1 N2 C3 C2 -2.4(12) . . . . no
C16 N2 C3 C2 -169.9(9) . . . . no
C1 N2 C16 C17 103.6(11) . . . . no
C1 N2 C16 C21 -77.6(13) . . . . no
C3 N2 C16 C17 -90.4(12) . . . . no
C3 N2 C16 C21 88.4(12) . . . . no
C5 N3 C4 P2 -179.8(8) . . . . no
C5 N3 C4 N4 2.8(10) . . . . no
C25 N3 C4 P2 10.8(16) . . . . no
C25 N3 C4 N4 -166.6(9) . . . . no
C4 N3 C5 C6 -3.1(11) . . . . no
C25 N3 C5 C6 166.9(9) . . . . no
C4 N3 C25 C26 76.6(13) . . . . no
C4 N3 C25 C30 -102.3(12) . . . . no
C5 N3 C25 C26 -91.4(11) . . . . no
C5 N3 C25 C30 89.8(12) . . . . no
C6 N4 C4 P2 -179.4(7) . . . . no
C6 N4 C4 N3 -1.5(11) . . . . no
C34 N4 C4 P2 -1.2(13) . . . . no
C34 N4 C4 N3 176.7(9) . . . . no
C4 N4 C6 C5 -0.4(12) . . . . no
C34 N4 C6 C5 -178.6(10) . . . . no
C4 N4 C34 C35 -82.6(13) . . . . no
C4 N4 C34 C39 93.0(12) . . . . no
C6 N4 C34 C35 95.3(12) . . . . no
C6 N4 C34 C39 -89.1(13) . . . . no
C56D O1D C55D C54D 177.4(11) . . . . no
C55D O1D C56D C57D -169.6(12) . . . . no
N1 C2 C3 N2 2.3(12) . . . . no
N3 C5 C6 N4 2.1(12) . . . . no
N1 C7 C8 C9 176.5(9) . . . . no
C12 C7 C8 C13 177.4(10) . . . . no
N1 C7 C12 C11 -176.8(9) . . . . no
N1 C7 C12 C15 1.0(15) . . . . no
C8 C7 C12 C11 2.4(16) . . . . no
C8 C7 C12 C15 -179.7(10) . . . . no
N1 C7 C8 C13 -3.4(15) . . . . no
C12 C7 C8 C9 -2.7(16) . . . . no
C13 C8 C9 C10 -180.0(10) . . . . no
C7 C8 C9 C10 0.2(16) . . . . no
C8 C9 C10 C11 2.3(15) . . . . no
C8 C9 C10 C14 179.9(10) . . . . no
C14 C10 C11 C12 179.8(10) . . . . no
C9 C10 C11 C12 -2.7(15) . . . . no
C10 C11 C12 C7 0.5(16) . . . . no
C10 C11 C12 C15 -177.5(10) . . . . no
N2 C16 C17 C18 -176.6(9) . . . . no
C21 C16 C17 C22 -173.4(10) . . . . no
N2 C16 C21 C20 177.9(9) . . . . no
N2 C16 C21 C24 0.4(14) . . . . no
C17 C16 C21 C20 -3.5(16) . . . . no
C17 C16 C21 C24 179.0(10) . . . . no
N2 C16 C17 C22 5.3(15) . . . . no
C21 C16 C17 C18 4.7(16) . . . . no
C22 C17 C18 C19 176.0(10) . . . . no
C16 C17 C18 C19 -2.2(15) . . . . no
C17 C18 C19 C23 176.3(10) . . . . no
C17 C18 C19 C20 -1.2(15) . . . . no
C18 C19 C20 C21 2.6(16) . . . . no
C23 C19 C20 C21 -174.7(11) . . . . no
C19 C20 C21 C24 177.0(10) . . . . no
C19 C20 C21 C16 -0.4(16) . . . . no
C30 C25 C26 C27 2.5(14) . . . . no
C30 C25 C26 C31 -179.2(9) . . . . no
N3 C25 C30 C29 175.4(9) . . . . no
N3 C25 C30 C33 -3.8(14) . . . . no
C26 C25 C30 C29 -3.4(14) . . . . no
N3 C25 C26 C27 -176.4(9) . . . . no
N3 C25 C26 C31 2.0(14) . . . . no
C26 C25 C30 C33 177.4(9) . . . . no
C25 C26 C27 C28 1.3(15) . . . . no
C31 C26 C27 C28 -177.1(10) . . . . no
C26 C27 C28 C29 -4.2(17) . . . . no
C26 C27 C28 C32 178.6(9) . . . . no
C32 C28 C29 C30 -179.7(10) . . . . no
C27 C28 C29 C30 3.3(18) . . . . no
C28 C29 C30 C25 0.6(16) . . . . no
C28 C29 C30 C33 179.7(11) . . . . no
N4 C34 C35 C36 173.2(9) . . . . no
C39 C34 C35 C40 179.2(10) . . . . no
N4 C34 C39 C38 -174.1(9) . . . . no
N4 C34 C39 C42 3.6(15) . . . . no
C35 C34 C39 C38 1.3(16) . . . . no
C35 C34 C39 C42 179.0(10) . . . . no
N4 C34 C35 C40 -5.3(15) . . . . no
C39 C34 C35 C36 -2.3(16) . . . . no
C40 C35 C36 C37 -179.5(10) . . . . no
C34 C35 C36 C37 2.0(15) . . . . no
C35 C36 C37 C41 -177.4(9) . . . . no
C35 C36 C37 C38 -0.8(17) . . . . no
C36 C37 C38 C39 -0.2(16) . . . . no
C41 C37 C38 C39 176.4(9) . . . . no
C37 C38 C39 C42 -177.8(9) . . . . no
C37 C38 C39 C34 0.0(15) . . . . no
P1 C43 C44 C45 -166.2(7) . . . . no
C47 C43 C44 Fe1 58.9(7) . . . . no
C47 C43 C44 C45 0.5(11) . . . . no
Fe1 C43 C47 C46 60.9(7) . . . . no
P1 C43 C47 Fe1 107.3(8) . . . . no
Fe1 C43 C44 C45 -58.4(7) . . . . no
P1 C43 C44 Fe1 -107.7(7) . . . . no
C44 C43 C47 C46 2.0(11) . . . . no
C44 C43 C47 Fe1 -58.9(7) . . . . no
P1 C43 C47 C46 168.2(7) . . . . no
C43 C44 C45 Fe1 58.9(7) . . . . no
C43 C44 C45 C46 -2.9(12) . . . . no
Fe1 C44 C45 C46 -61.8(8) . . . . no
C44 C45 C46 C47 4.1(12) . . . . no
Fe1 C45 C46 C47 -57.6(7) . . . . no
C44 C45 C46 Fe1 61.7(8) . . . . no
C45 C46 C47 C43 -3.7(12) . . . . no
Fe1 C46 C47 C43 -61.7(7) . . . . no
C45 C46 C47 Fe1 58.0(7) . . . . no
Fe1 C49 C50 C51 -60.2(8) . . . . no
Fe1 C49 C53 P2 -111.1(8) . . . . no
C53 C49 C50 Fe1 57.3(7) . . . . no
C53 C49 C50 C51 -3.0(12) . . . . no
C50 C49 C53 P2 -168.4(8) . . . . no
C50 C49 C53 C52 1.0(11) . . . . no
Fe1 C49 C53 C52 58.3(6) . . . . no
C50 C49 C53 Fe1 -57.3(7) . . . . no
Fe1 C50 C51 C52 -57.1(7) . . . . no
C49 C50 C51 Fe1 60.8(8) . . . . no
C49 C50 C51 C52 3.7(12) . . . . no
Fe1 C51 C52 C53 -60.9(7) . . . . no
C50 C51 C52 C53 -3.1(11) . . . . no
C50 C51 C52 Fe1 57.8(8) . . . . no
Fe1 C52 C53 C49 -59.1(6) . . . . no
Fe1 C52 C53 P2 110.3(8) . . . . no
C51 C52 C53 C49 1.4(10) . . . . no
C51 C52 C53 Fe1 60.4(7) . . . . no
C51 C52 C53 P2 170.7(7) . . . . no
