#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:12:09 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705316.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_7705316
loop_
_publ_author_name
'Tretiakov, Serhii'
'Damen, Johannes A. M.'
'Lutz, Martin'
'Moret, Marc-Etienne'
_publ_section_title
;
 A dianionic C₃-symmetric scorpionate: synthesis and
 coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13549
_journal_page_last               13556
_journal_paper_doi               10.1039/d0dt02601h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C28 H40 K O10), C56 H48 Fe N6 P2, 0.5(C7 H8), 0.5(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C119.5 H140 Fe K2 N7 O20.5 P2'
_chemical_formula_weight         2198.37
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.771(3)
_cell_angle_beta                 108.424(2)
_cell_angle_gamma                95.566(1)
_cell_formula_units_Z            2
_cell_length_a                   17.8742(12)
_cell_length_b                   18.1808(12)
_cell_length_c                   19.8655(13)
_cell_measurement_reflns_used    37964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.49
_cell_volume                     5611.4(7)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, SADABS 2014/4'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.525
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         20904
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0661P)²+6.6570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11765
_reflns_number_total             20904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02601h2.cif
_cod_data_source_block           l0902a
_cod_depositor_comments
'Adding full bibliography for 7705312--7705317.cif.'
_cod_original_formula_sum        'C119.50 H140 Fe K2 N7 O20.50 P2'
_cod_database_code               7705316
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
Fe1 Fe 0.31606(3) 0.28217(4) 0.58999(3) 0.02459(16) Uani 1 1 d . . . . .
P1 P 0.44468(6) 0.32009(7) 0.79120(6) 0.0277(3) Uani 1 1 d . . . . .
N11 N 0.30248(18) 0.2301(2) 0.66162(19) 0.0264(8) Uani 1 1 d . . . . .
N21 N 0.43008(19) 0.3475(2) 0.65668(19) 0.0257(8) Uani 1 1 d . . . . .
N31 N 0.5540(2) 0.3056(2) 0.9155(2) 0.0375(10) Uani 1 1 d . . . . .
C1 C 0.4358(3) 0.4025(3) 0.8675(3) 0.0390(12) Uani 1 1 d . . . . .
H1A H 0.489916 0.434766 0.903515 0.059 Uiso 1 1 calc R U . . .
H1B H 0.408075 0.381602 0.894983 0.059 Uiso 1 1 calc R U . . .
H1C H 0.404540 0.435913 0.845767 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3493(2) 0.2496(2) 0.7392(2) 0.0253(10) Uani 1 1 d . . . . .
C21 C 0.3154(2) 0.2051(2) 0.7718(2) 0.0250(9) Uani 1 1 d . . . . .
C31 C 0.2417(2) 0.1548(2) 0.7110(2) 0.0255(10) Uani 1 1 d . . . . .
C41 C 0.1796(2) 0.0971(3) 0.7057(3) 0.0300(10) Uani 1 1 d . . . . .
H41 H 0.180136 0.087242 0.749867 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1179(3) 0.0552(3) 0.6355(3) 0.0367(12) Uani 1 1 d . . . . .
H51 H 0.075664 0.015850 0.631118 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1164(3) 0.0696(3) 0.5706(3) 0.0353(11) Uani 1 1 d . . . . .
H61 H 0.073770 0.038647 0.522521 0.042 Uiso 1 1 calc R U . . .
C71 C 0.1747(2) 0.1271(3) 0.5740(2) 0.0291(10) Uani 1 1 d . . . . .
H71 H 0.172461 0.136904 0.529431 0.035 Uiso 1 1 calc R U . . .
C81 C 0.2377(2) 0.1708(2) 0.6451(2) 0.0241(9) Uani 1 1 d . . . . .
C91 C 0.3480(3) 0.2048(3) 0.8507(2) 0.0351(11) Uani 1 1 d . . . . .
H91A H 0.309516 0.166796 0.855763 0.053 Uiso 1 1 calc R U . . .
H91B H 0.399906 0.188747 0.859198 0.053 Uiso 1 1 calc R U . . .
H91C H 0.356135 0.258774 0.889091 0.053 Uiso 1 1 calc R U . . .
C101 C 0.4782(2) 0.3567(2) 0.7308(2) 0.0265(10) Uani 1 1 d . . . . .
C111 C 0.5571(2) 0.4025(3) 0.7545(2) 0.0285(10) Uani 1 1 d . . . . .
C121 C 0.5574(2) 0.4219(2) 0.6909(3) 0.0280(10) Uani 1 1 d . . . . .
C131 C 0.6168(3) 0.4650(3) 0.6773(3) 0.0383(12) Uani 1 1 d . . . . .
H131 H 0.669483 0.489409 0.715844 0.046 Uiso 1 1 calc R U . . .
C141 C 0.5971(3) 0.4710(3) 0.6077(3) 0.0456(13) Uani 1 1 d . . . . .
H141 H 0.637046 0.499474 0.597785 0.055 Uiso 1 1 calc R U . . .
C151 C 0.5204(3) 0.4367(3) 0.5508(3) 0.0430(13) Uani 1 1 d . . . . .
H151 H 0.509108 0.441975 0.502841 0.052 Uiso 1 1 calc R U . . .
C161 C 0.4606(3) 0.3953(3) 0.5623(3) 0.0331(11) Uani 1 1 d . . . . .
H161 H 0.407927 0.372761 0.523442 0.040 Uiso 1 1 calc R U . . .
C171 C 0.4793(2) 0.3872(2) 0.6328(2) 0.0255(10) Uani 1 1 d . . . . .
C181 C 0.6265(2) 0.4269(3) 0.8295(3) 0.0394(12) Uani 1 1 d . . . . .
H18A H 0.673463 0.458588 0.828583 0.059 Uiso 1 1 calc R U . . .
H18B H 0.611288 0.459229 0.871590 0.059 Uiso 1 1 calc R U . . .
H18C H 0.640256 0.378836 0.837552 0.059 Uiso 1 1 calc R U . . .
C191 C 0.5177(2) 0.2751(3) 0.8363(2) 0.0275(10) Uani 1 1 d . . . . .
C201 C 0.5403(2) 0.2066(3) 0.7981(2) 0.0299(10) Uani 1 1 d . . . . .
C211 C 0.5960(2) 0.1918(3) 0.8578(3) 0.0343(11) Uani 1 1 d . . . . .
C221 C 0.6419(3) 0.1330(3) 0.8600(3) 0.0421(12) Uani 1 1 d . . . . .
H221 H 0.637948 0.091187 0.813797 0.051 Uiso 1 1 calc R U . . .
C231 C 0.6930(3) 0.1376(3) 0.9312(3) 0.0509(14) Uani 1 1 d . . . . .
H231 H 0.723862 0.098221 0.933693 0.061 Uiso 1 1 calc R U . . .
C241 C 0.6996(3) 0.1998(4) 0.9995(3) 0.0504(15) Uani 1 1 d . . . . .
H241 H 0.735875 0.202028 1.047263 0.061 Uiso 1 1 calc R U . . .
C251 C 0.6560(3) 0.2571(3) 0.9997(3) 0.0450(13) Uani 1 1 d . . . . .
H251 H 0.661017 0.298054 1.046845 0.054 Uiso 1 1 calc R U . . .
C261 C 0.6029(2) 0.2546(3) 0.9281(2) 0.0324(11) Uani 1 1 d . . . . .
C271 C 0.5123(3) 0.1593(3) 0.7129(3) 0.0422(12) Uani 1 1 d . . . . .
H27A H 0.538651 0.114140 0.703246 0.063 Uiso 1 1 calc R U . . .
H27B H 0.453388 0.138949 0.691708 0.063 Uiso 1 1 calc R U . . .
H27C H 0.526388 0.194041 0.688223 0.063 Uiso 1 1 calc R U . . .
P2 P 0.18729(7) 0.27074(7) 0.39728(7) 0.0300(3) Uani 1 1 d . . . . .
N12 N 0.23671(19) 0.3479(2) 0.55822(19) 0.0276(8) Uani 1 1 d . . . . .
N22 N 0.29252(19) 0.2012(2) 0.48209(19) 0.0249(8) Uani 1 1 d . . . . .
N32 N 0.0613(2) 0.2268(3) 0.2597(2) 0.0507(12) Uani 1 1 d . . . . .
C2 C 0.2291(3) 0.3338(3) 0.3582(3) 0.0415(12) Uani 1 1 d . . . . .
H2A H 0.240711 0.300106 0.314103 0.062 Uiso 1 1 calc R U . . .
H2B H 0.279324 0.371070 0.397924 0.062 Uiso 1 1 calc R U . . .
H2C H 0.189995 0.364216 0.341321 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1810(2) 0.3342(3) 0.4861(3) 0.0291(10) Uani 1 1 d . . . . .
C22 C 0.1246(2) 0.3819(3) 0.4894(3) 0.0304(10) Uani 1 1 d . . . . .
C32 C 0.1453(2) 0.4266(3) 0.5690(3) 0.0317(11) Uani 1 1 d . . . . .
C42 C 0.1140(3) 0.4858(3) 0.6122(3) 0.0423(12) Uani 1 1 d . . . . .
H42 H 0.066677 0.500393 0.586982 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1516(3) 0.5212(3) 0.6891(3) 0.0502(15) Uani 1 1 d . . . . .
H52 H 0.129806 0.560563 0.717521 0.060 Uiso 1 1 calc R U . . .
C62 C 0.2222(3) 0.5020(3) 0.7290(3) 0.0450(13) Uani 1 1 d . . . . .
H62 H 0.248294 0.529484 0.783335 0.054 Uiso 1 1 calc R U . . .
C72 C 0.2535(3) 0.4430(3) 0.6889(3) 0.0365(11) Uani 1 1 d . . . . .
H72 H 0.300290 0.428573 0.715306 0.044 Uiso 1 1 calc R U . . .
C82 C 0.2149(2) 0.4054(3) 0.6092(3) 0.0284(10) Uani 1 1 d . . . . .
C92 C 0.0584(3) 0.3909(3) 0.4258(3) 0.0444(13) Uani 1 1 d . . . . .
H92A H 0.029564 0.429562 0.448047 0.067 Uiso 1 1 calc R U . . .
H92B H 0.082114 0.410213 0.394887 0.067 Uiso 1 1 calc R U . . .
H92C H 0.020485 0.338815 0.392920 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2493(2) 0.2024(3) 0.4110(2) 0.0267(10) Uani 1 1 d . . . . .
C112 C 0.2578(2) 0.1424(3) 0.3496(2) 0.0273(10) Uani 1 1 d . . . . .
C122 C 0.3092(2) 0.1001(2) 0.3849(2) 0.0264(10) Uani 1 1 d . . . . .
C132 C 0.3413(3) 0.0339(3) 0.3559(3) 0.0339(11) Uani 1 1 d . . . . .
H132 H 0.329131 0.007937 0.302162 0.041 Uiso 1 1 calc R U . . .
C142 C 0.3905(3) 0.0079(3) 0.4074(3) 0.0405(12) Uani 1 1 d . . . . .
H142 H 0.412150 -0.037022 0.388672 0.049 Uiso 1 1 calc R U . . .
C152 C 0.4094(3) 0.0460(3) 0.4867(3) 0.0392(12) Uani 1 1 d . . . . .
H152 H 0.444188 0.026766 0.520808 0.047 Uiso 1 1 calc R U . . .
C162 C 0.3791(3) 0.1099(3) 0.5159(3) 0.0332(11) Uani 1 1 d . . . . .
H162 H 0.391964 0.135205 0.569850 0.040 Uiso 1 1 calc R U . . .
C172 C 0.3284(2) 0.1375(2) 0.4647(2) 0.0243(9) Uani 1 1 d . . . . .
C182 C 0.2241(3) 0.1251(3) 0.2652(2) 0.0406(12) Uani 1 1 d . . . . .
H18D H 0.241431 0.078562 0.237311 0.061 Uiso 1 1 calc R U . . .
H18E H 0.164800 0.113432 0.246594 0.061 Uiso 1 1 calc R U . . .
H18F H 0.243953 0.171843 0.256428 0.061 Uiso 1 1 calc R U . . .
C192 C 0.0889(3) 0.2191(3) 0.3295(3) 0.0358(11) Uani 1 1 d . . . . .
C202 C 0.0331(3) 0.1672(3) 0.3391(3) 0.0358(11) Uani 1 1 d . . . . .
C212 C -0.0350(3) 0.1393(3) 0.2684(3) 0.0411(12) Uani 1 1 d . . . . .
C222 C -0.1116(3) 0.0871(3) 0.2408(3) 0.0540(15) Uani 1 1 d . . . . .
H222 H -0.125357 0.063042 0.272326 0.065 Uiso 1 1 calc R U . . .
C232 C -0.1653(3) 0.0715(4) 0.1693(4) 0.0662(18) Uani 1 1 d . . . . .
H232 H -0.216710 0.036064 0.150461 0.079 Uiso 1 1 calc R U . . .
C242 C -0.1455(3) 0.1072(5) 0.1232(4) 0.084(2) Uani 1 1 d . . . . .
H242 H -0.183436 0.094055 0.072606 0.101 Uiso 1 1 calc R U . . .
C252 C -0.0705(3) 0.1626(5) 0.1494(3) 0.079(2) Uani 1 1 d . . . . .
H252 H -0.058709 0.188312 0.118376 0.094 Uiso 1 1 calc R U . . .
C262 C -0.0144(3) 0.1775(4) 0.2233(3) 0.0512(14) Uani 1 1 d . . . . .
C272 C 0.0429(3) 0.1474(3) 0.4070(3) 0.0467(13) Uani 1 1 d . . . . .
H27D H -0.006116 0.109537 0.396967 0.070 Uiso 1 1 calc R U . . .
H27E H 0.089524 0.122895 0.417310 0.070 Uiso 1 1 calc R U . . .
H27F H 0.051785 0.196467 0.451816 0.070 Uiso 1 1 calc R U . . .
K1 K 0.65542(5) 0.22876(5) 0.36382(5) 0.0273(2) Uani 1 1 d . . . . .
O13 O 0.49064(17) 0.13024(17) 0.26906(17) 0.0336(7) Uani 1 1 d . . . . .
O23 O 0.62550(17) 0.06432(17) 0.26371(17) 0.0358(7) Uani 1 1 d . . . . .
O33 O 0.71819(17) 0.11152(17) 0.42399(17) 0.0344(7) Uani 1 1 d . . . . .
O43 O 0.62976(16) 0.21862(17) 0.49595(16) 0.0306(7) Uani 1 1 d . . . . .
O53 O 0.51418(16) 0.26741(17) 0.38830(16) 0.0291(7) Uani 1 1 d . . . . .
C13 C 0.4566(2) 0.2536(3) 0.3173(3) 0.0288(10) Uani 1 1 d . . . . .
C23 C 0.4155(3) 0.3114(3) 0.3075(3) 0.0372(11) Uani 1 1 d . . . . .
H23 H 0.423363 0.358806 0.350865 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3627(3) 0.3015(3) 0.2353(3) 0.0477(14) Uani 1 1 d . . . . .
H33 H 0.334448 0.341760 0.228916 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3516(3) 0.2318(3) 0.1722(3) 0.0468(13) Uani 1 1 d . . . . .
H43 H 0.315584 0.224428 0.122454 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3927(3) 0.1730(3) 0.1816(3) 0.0409(12) Uani 1 1 d . . . . .
H53 H 0.384816 0.125531 0.138271 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4451(2) 0.1835(3) 0.2537(3) 0.0306(10) Uani 1 1 d . . . . .
C73 C 0.4881(3) 0.0631(3) 0.2037(3) 0.0394(12) Uani 1 1 d . . . . .
H73A H 0.504835 0.081751 0.168165 0.047 Uiso 1 1 calc R U . . .
H73B H 0.432590 0.028750 0.175417 0.047 Uiso 1 1 calc R U . . .
C83 C 0.5460(3) 0.0171(3) 0.2350(3) 0.0407(12) Uani 1 1 d . . . . .
H83A H 0.534517 0.006334 0.276820 0.049 Uiso 1 1 calc R U . . .
H83B H 0.540137 -0.034923 0.193698 0.049 Uiso 1 1 calc R U . . .
C93 C 0.6867(3) 0.0264(3) 0.2934(3) 0.0431(12) Uani 1 1 d . . . . .
H93A H 0.739310 0.052978 0.296412 0.052 Uiso 1 1 calc R U . . .
H93B H 0.673745 -0.030450 0.257522 0.052 Uiso 1 1 calc R U . . .
C103 C 0.6943(3) 0.0297(3) 0.3727(3) 0.0400(12) Uani 1 1 d . . . . .
H10A H 0.641713 0.004370 0.370935 0.048 Uiso 1 1 calc R U . . .
H10B H 0.735160 0.000336 0.390201 0.048 Uiso 1 1 calc R U . . .
C113 C 0.7102(3) 0.1230(3) 0.4956(3) 0.0375(11) Uani 1 1 d . . . . .
H11A H 0.754298 0.167977 0.537316 0.045 Uiso 1 1 calc R U . . .
H11B H 0.716038 0.073985 0.506273 0.045 Uiso 1 1 calc R U . . .
C123 C 0.6297(2) 0.1409(3) 0.4961(3) 0.0321(11) Uani 1 1 d . . . . .
H12A H 0.585015 0.100786 0.450079 0.039 Uiso 1 1 calc R U . . .
H12B H 0.621878 0.138740 0.542680 0.039 Uiso 1 1 calc R U . . .
C133 C 0.5599(2) 0.2476(3) 0.5055(3) 0.0330(11) Uani 1 1 d . . . . .
H13A H 0.575388 0.306816 0.532048 0.040 Uiso 1 1 calc R U . . .
H13B H 0.542199 0.225655 0.538744 0.040 Uiso 1 1 calc R U . . .
C143 C 0.4904(2) 0.2245(3) 0.4303(2) 0.0308(10) Uani 1 1 d . . . . .
H14A H 0.477794 0.165886 0.400363 0.037 Uiso 1 1 calc R U . . .
H14B H 0.441522 0.239051 0.439582 0.037 Uiso 1 1 calc R U . . .
O14 O 0.60280(17) 0.22525(17) 0.21004(16) 0.0312(7) Uani 1 1 d . . . . .
O24 O 0.76936(16) 0.23655(18) 0.29791(16) 0.0341(7) Uani 1 1 d . . . . .
O34 O 0.82189(17) 0.28879(18) 0.46058(17) 0.0353(7) Uani 1 1 d . . . . .
O44 O 0.70603(19) 0.38628(19) 0.47543(18) 0.0409(8) Uani 1 1 d . . . . .
O54 O 0.61960(18) 0.36291(17) 0.32150(16) 0.0332(7) Uani 1 1 d . . . . .
C14 C 0.5760(2) 0.3559(3) 0.2479(2) 0.0276(10) Uani 1 1 d . . . . .
C24 C 0.5378(3) 0.4133(3) 0.2295(3) 0.0369(11) Uani 1 1 d . . . . .
H24 H 0.538045 0.460810 0.269101 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4995(3) 0.4003(3) 0.1527(3) 0.0453(13) Uani 1 1 d . . . . .
H34 H 0.474183 0.439951 0.139980 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4971(3) 0.3321(3) 0.0952(3) 0.0491(14) Uani 1 1 d . . . . .
H44 H 0.471148 0.324588 0.042866 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5329(3) 0.2735(3) 0.1135(3) 0.0406(12) Uani 1 1 d . . . . .
H54 H 0.531060 0.225582 0.073455 0.049 Uiso 1 1 calc R U . . .
C64 C 0.5708(2) 0.2845(3) 0.1888(3) 0.0303(10) Uani 1 1 d . . . . .
C74 C 0.6610(3) 0.1945(3) 0.1777(2) 0.0339(11) Uani 1 1 d . . . . .
H74A H 0.645676 0.193091 0.124730 0.041 Uiso 1 1 calc R U . . .
H74B H 0.660361 0.138940 0.174661 0.041 Uiso 1 1 calc R U . . .
C84 C 0.7444(3) 0.2460(3) 0.2261(3) 0.0366(11) Uani 1 1 d . . . . .
H84A H 0.782236 0.229433 0.199650 0.044 Uiso 1 1 calc R U . . .
H84B H 0.744214 0.302921 0.234855 0.044 Uiso 1 1 calc R U . . .
C94 C 0.8507(2) 0.2788(3) 0.3464(3) 0.0368(11) Uani 1 1 d . . . . .
H94A H 0.855885 0.337231 0.360193 0.044 Uiso 1 1 calc R U . . .
H94B H 0.887853 0.261156 0.319494 0.044 Uiso 1 1 calc R U . . .
C104 C 0.8713(3) 0.2608(3) 0.4174(3) 0.0379(12) Uani 1 1 d . . . . .
H10C H 0.864398 0.202079 0.402456 0.045 Uiso 1 1 calc R U . . .
H10D H 0.928870 0.286394 0.450479 0.045 Uiso 1 1 calc R U . . .
C114 C 0.8465(3) 0.3709(3) 0.5085(3) 0.0446(13) Uani 1 1 d . . . . .
H11C H 0.857379 0.402942 0.479660 0.054 Uiso 1 1 calc R U . . .
H11D H 0.896765 0.381162 0.553182 0.054 Uiso 1 1 calc R U . . .
C124 C 0.7796(3) 0.3938(3) 0.5355(3) 0.0470(13) Uani 1 1 d . . . . .
H12C H 0.768515 0.359652 0.562441 0.056 Uiso 1 1 calc R U . . .
H12D H 0.798187 0.450160 0.573329 0.056 Uiso 1 1 calc R U . . .
C134 C 0.7091(3) 0.4477(3) 0.4482(3) 0.0488(13) Uani 1 1 d . . . . .
H13C H 0.754028 0.448249 0.429281 0.059 Uiso 1 1 calc R U . . .
H13D H 0.719965 0.500067 0.491067 0.059 Uiso 1 1 calc R U . . .
C144 C 0.6309(3) 0.4364(3) 0.3843(3) 0.0352(11) Uani 1 1 d . . . . .
H14C H 0.585291 0.434220 0.402151 0.042 Uiso 1 1 calc R U . . .
H14D H 0.633122 0.481874 0.367647 0.042 Uiso 1 1 calc R U . . .
K2 K 0.03533(5) 0.73385(6) 0.20475(5) 0.0304(2) Uani 1 1 d . . . . .
O15 O -0.09211(17) 0.81576(19) 0.15293(17) 0.0367(8) Uani 1 1 d . . . . .
O25 O 0.06590(18) 0.89677(19) 0.21794(18) 0.0406(8) Uani 1 1 d . . . . .
O35 O 0.10120(18) 0.85635(19) 0.35217(17) 0.0385(8) Uani 1 1 d . . . . .
O45 O -0.00309(16) 0.70841(18) 0.32507(16) 0.0322(7) Uani 1 1 d . . . . .
O55 O -0.12387(16) 0.71371(18) 0.20444(16) 0.0329(7) Uani 1 1 d . . . . .
C15 C -0.1774(2) 0.6999(3) 0.1329(2) 0.0296(10) Uani 1 1 d . . . . .
C25 C -0.2440(2) 0.6367(3) 0.0893(3) 0.0357(11) Uani 1 1 d . . . . .
H25 H -0.256324 0.598312 0.109092 0.043 Uiso 1 1 calc R U . . .
C35 C -0.2933(3) 0.6292(3) 0.0161(3) 0.0474(14) Uani 1 1 d . . . . .
H35 H -0.339262 0.585653 -0.014161 0.057 Uiso 1 1 calc R U . . .
C45 C -0.2751(3) 0.6847(4) -0.0121(3) 0.0517(15) Uani 1 1 d . . . . .
H45 H -0.308804 0.678884 -0.062152 0.062 Uiso 1 1 calc R U . . .
C55 C -0.2088(3) 0.7491(3) 0.0306(3) 0.0423(12) Uani 1 1 d . . . . .
H55 H -0.197145 0.787311 0.010348 0.051 Uiso 1 1 calc R U . . .
C65 C -0.1596(2) 0.7568(3) 0.1039(2) 0.0317(11) Uani 1 1 d . . . . .
C75 C -0.0671(3) 0.8777(3) 0.1308(3) 0.0394(12) Uani 1 1 d . . . . .
H75A H -0.112183 0.903485 0.114978 0.047 Uiso 1 1 calc R U . . .
H75B H -0.049009 0.855797 0.087255 0.047 Uiso 1 1 calc R U . . .
C85 C 0.0015(3) 0.9368(3) 0.2005(3) 0.0466(13) Uani 1 1 d . . . . .
H85A H 0.020042 0.983540 0.190206 0.056 Uiso 1 1 calc R U . . .
H85B H -0.016269 0.956195 0.244620 0.056 Uiso 1 1 calc R U . . .
C95 C 0.1299(3) 0.9416(3) 0.2906(3) 0.0507(14) Uani 1 1 d . . . . .
H95A H 0.141489 0.998471 0.297217 0.061 Uiso 1 1 calc R U . . .
H95B H 0.179320 0.921345 0.290348 0.061 Uiso 1 1 calc R U . . .
C105 C 0.1117(3) 0.9373(3) 0.3582(3) 0.0474(13) Uani 1 1 d . . . . .
H10E H 0.156904 0.972113 0.406828 0.057 Uiso 1 1 calc R U . . .
H10F H 0.061842 0.956380 0.358835 0.057 Uiso 1 1 calc R U . . .
C115 C 0.0729(3) 0.8464(3) 0.4090(3) 0.0382(12) Uani 1 1 d . . . . .
H11E H 0.021717 0.864491 0.404489 0.046 Uiso 1 1 calc R U . . .
H11F H 0.113489 0.879161 0.461267 0.046 Uiso 1 1 calc R U . . .
C125 C 0.0592(3) 0.7592(3) 0.3968(3) 0.0387(12) Uani 1 1 d . . . . .
H12E H 0.110352 0.741571 0.399464 0.046 Uiso 1 1 calc R U . . .
H12F H 0.044866 0.753118 0.439193 0.046 Uiso 1 1 calc R U . . .
C135 C -0.0826(2) 0.7091(3) 0.3265(2) 0.0326(11) Uani 1 1 d . . . . .
H13E H -0.087659 0.765103 0.348943 0.039 Uiso 1 1 calc R U . . .
H13F H -0.092577 0.680764 0.358562 0.039 Uiso 1 1 calc R U . . .
C145 C -0.1429(3) 0.6680(3) 0.2455(3) 0.0347(11) Uani 1 1 d . . . . .
H14E H -0.138199 0.611986 0.222446 0.042 Uiso 1 1 calc R U . . .
H14F H -0.198781 0.667453 0.244270 0.042 Uiso 1 1 calc R U . . .
O16 O 0.0391(2) 0.5651(2) 0.17947(18) 0.0471(9) Uani 1 1 d . . . . .
O26 O 0.1722(2) 0.6854(2) 0.28949(19) 0.0522(10) Uani 1 1 d . . . . .
O36 O 0.17968(19) 0.7560(2) 0.18202(19) 0.0512(9) Uani 1 1 d . . . . .
O46 O 0.0271(2) 0.7276(2) 0.05307(19) 0.0465(9) Uani 1 1 d . . . . .
O56 O -0.0374(2) 0.5907(2) 0.06237(19) 0.0502(9) Uani 1 1 d . . . . .
C16 C -0.0806(3) 0.5326(3) 0.0730(3) 0.0448(13) Uani 1 1 d . . . . .
C26 C -0.1582(3) 0.4894(3) 0.0263(3) 0.0545(15) Uani 1 1 d . . . . .
H26 H -0.186559 0.499440 -0.017760 0.065 Uiso 1 1 calc R U . . .
C36 C -0.1954(4) 0.4308(4) 0.0433(4) 0.0668(18) Uani 1 1 d . . . . .
H36 H -0.249184 0.400956 0.011183 0.080 Uiso 1 1 calc R U . . .
C46 C -0.1536(4) 0.4169(4) 0.1066(4) 0.0671(19) Uani 1 1 d . . . . .
H46 H -0.178790 0.376539 0.117946 0.081 Uiso 1 1 calc R U . . .
C56 C -0.0754(4) 0.4600(3) 0.1548(3) 0.0606(16) Uani 1 1 d . . . . .
H56 H -0.046966 0.449595 0.198634 0.073 Uiso 1 1 calc R U . . .
C66 C -0.0401(3) 0.5182(3) 0.1377(3) 0.0459(13) Uani 1 1 d . . . . .
C76 C 0.0883(3) 0.5546(4) 0.2448(3) 0.0560(15) Uani 1 1 d . . . . .
H76A H 0.087493 0.497017 0.232909 0.067 Uiso 1 1 calc R U . . .
H76B H 0.068857 0.575173 0.287598 0.067 Uiso 1 1 calc R U . . .
C86 C 0.1725(3) 0.6011(4) 0.2666(3) 0.0563(16) Uani 1 1 d . . . . .
H86A H 0.210895 0.591865 0.309666 0.068 Uiso 1 1 calc R U . . .
H86B H 0.189855 0.583120 0.222149 0.068 Uiso 1 1 calc R U . . .
C96 C 0.2438(3) 0.7350(4) 0.2957(3) 0.0675(18) Uani 1 1 d . . . . .
H96A H 0.292083 0.719968 0.324071 0.081 Uiso 1 1 calc R U . . .
H96B H 0.246516 0.791714 0.325920 0.081 Uiso 1 1 calc R U . . .
C106 C 0.2460(3) 0.7276(4) 0.2203(3) 0.0701(19) Uani 1 1 d . . . . .
H10G H 0.297961 0.759790 0.227446 0.084 Uiso 1 1 calc R U . . .
H10H H 0.241474 0.670854 0.188688 0.084 Uiso 1 1 calc R U . . .
C116 C 0.1725(3) 0.7377(4) 0.1045(3) 0.0611(17) Uani 1 1 d . . . . .
H11G H 0.160913 0.678837 0.076522 0.073 Uiso 1 1 calc R U . . .
H11H H 0.224036 0.761739 0.103493 0.073 Uiso 1 1 calc R U . . .
C126 C 0.1061(3) 0.7700(4) 0.0665(3) 0.0624(17) Uani 1 1 d . . . . .
H12G H 0.114246 0.827309 0.099153 0.075 Uiso 1 1 calc R U . . .
H12H H 0.108643 0.767036 0.016621 0.075 Uiso 1 1 calc R U . . .
C136 C 0.0016(3) 0.6525(3) -0.0103(3) 0.0467(13) Uani 1 1 d . . . . .
H13G H 0.046848 0.624725 -0.007625 0.056 Uiso 1 1 calc R U . . .
H13H H -0.014810 0.660776 -0.059240 0.056 Uiso 1 1 calc R U . . .
C146 C -0.0682(3) 0.6025(3) -0.0079(3) 0.0479(13) Uani 1 1 d . . . . .
H14G H -0.113000 0.630620 -0.008530 0.058 Uiso 1 1 calc R U . . .
H14H H -0.088522 0.550375 -0.052718 0.058 Uiso 1 1 calc R U . . .
N17 N 0.1866(3) 0.4057(4) 0.1865(3) 0.0790(17) Uani 1 1 d . . . . .
C17 C 0.1621(3) 0.3377(4) 0.1623(3) 0.0520(14) Uani 1 1 d . . . . .
C27 C 0.1315(3) 0.2529(3) 0.1329(3) 0.0591(15) Uani 1 1 d . . . . .
H27G H 0.104101 0.240455 0.164755 0.089 Uiso 1 1 calc R U . . .
H27H H 0.176404 0.225782 0.134253 0.089 Uiso 1 1 calc R U . . .
H27I H 0.092887 0.234210 0.079679 0.089 Uiso 1 1 calc R U . . .
C18 C 0.5388(5) 0.9736(5) 0.0158(5) 0.059(3) Uani 0.5 1 d D U P A -1
C28 C 0.4627(6) 0.9519(6) 0.0153(5) 0.047(3) Uani 0.5 1 d D U P A -1
H28 H 0.451296 0.910472 0.032009 0.056 Uiso 0.5 1 calc R U P A -1
C38 C 0.4018(5) 0.9906(6) -0.0099(5) 0.059(3) Uani 0.5 1 d D U P A -1
H38 H 0.349194 0.975565 -0.010302 0.071 Uiso 0.5 1 calc R U P A -1
C48 C 0.4193(7) 1.0506(6) -0.0340(5) 0.064(4) Uani 0.5 1 d D U P A -1
H48 H 0.378722 1.077325 -0.051180 0.077 Uiso 0.5 1 calc R U P A -1
C58 C 0.4960(7) 1.0718(6) -0.0332(5) 0.077(4) Uani 0.5 1 d D U P A -1
H58 H 0.507878 1.113231 -0.049874 0.092 Uiso 0.5 1 calc R U P A -1
C68 C 0.5558(7) 1.0335(6) -0.0085(6) 0.064(4) Uani 0.5 1 d D U P A -1
H68 H 0.608356 1.048435 -0.008202 0.077 Uiso 0.5 1 calc R U P A -1
C78 C 0.6058(7) 0.9321(8) 0.0429(6) 0.092(5) Uani 0.5 1 d D U P A -1
H78A H 0.584938 0.891154 0.058254 0.138 Uiso 0.5 1 calc R U P A -1
H78B H 0.624123 0.906752 0.000771 0.138 Uiso 0.5 1 calc R U P A -1
H78C H 0.651417 0.971943 0.086955 0.138 Uiso 0.5 1 calc R U P A -1
O19 O 0.0364(9) 0.0324(12) -0.0031(9) 0.126(5) Uani 0.5 1 d D U P B -2
C19 C 0.0973(14) 0.0175(18) 0.0514(16) 0.146(8) Uani 0.5 1 d D U P B -2
H19A H 0.088214 -0.040671 0.040197 0.175 Uiso 0.5 1 calc R U P B -2
H19B H 0.097321 0.046168 0.103622 0.175 Uiso 0.5 1 calc R U P B -2
C29 C 0.1774(10) 0.0471(11) 0.0474(10) 0.125(6) Uani 0.5 1 d D U P B -2
H29A H 0.221500 0.037355 0.085253 0.188 Uiso 0.5 1 calc R U P B -2
H29B H 0.176723 0.018243 -0.004425 0.188 Uiso 0.5 1 calc R U P B -2
H29C H 0.185795 0.104741 0.058750 0.188 Uiso 0.5 1 calc R U P B -2
C39 C -0.0378(15) -0.020(2) -0.0235(18) 0.144(8) Uani 0.5 1 d D U P B -2
H39A H -0.042597 -0.027494 0.021954 0.173 Uiso 0.5 1 calc R U P B -2
H39B H -0.043048 -0.072402 -0.063352 0.173 Uiso 0.5 1 calc R U P B -2
C49 C -0.1019(14) 0.0217(13) -0.0547(14) 0.142(8) Uani 0.5 1 d D U P B -2
H49A H -0.155756 -0.011513 -0.070263 0.213 Uiso 0.5 1 calc R U P B -2
H49B H -0.095494 0.074054 -0.014634 0.213 Uiso 0.5 1 calc R U P B -2
H49C H -0.095942 0.029419 -0.099421 0.213 Uiso 0.5 1 calc R U P B -2
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'
K K 0.2009 0.2494 '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_3
_geom_angle_publ_flag
N11 Fe1 N21 96.78(13) . . ?
N11 Fe1 N12 118.90(13) . . ?
N21 Fe1 N12 113.96(14) . . ?
N11 Fe1 N22 112.74(14) . . ?
N21 Fe1 N22 119.68(13) . . ?
N12 Fe1 N22 96.35(13) . . ?
C191 P1 C101 110.12(19) . . ?
C191 P1 C11 109.7(2) . . ?
C101 P1 C11 112.0(2) . . ?
C191 P1 C1 106.2(2) . . ?
C101 P1 C1 109.7(2) . . ?
C11 P1 C1 109.0(2) . . ?
C81 N11 C11 104.4(3) . . ?
C81 N11 Fe1 125.6(3) . . ?
C11 N11 Fe1 129.7(3) . . ?
C171 N21 C101 105.4(3) . . ?
C171 N21 Fe1 124.7(3) . . ?
C101 N21 Fe1 129.7(3) . . ?
C261 N31 C191 102.9(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C11 N11 112.9(3) . . ?
C21 C11 P1 122.6(3) . . ?
N11 C11 P1 124.5(3) . . ?
C11 C21 C31 104.7(3) . . ?
C11 C21 C91 129.5(4) . . ?
C31 C21 C91 125.7(4) . . ?
C41 C31 C81 119.6(4) . . ?
C41 C31 C21 133.8(4) . . ?
C81 C31 C21 106.7(4) . . ?
C51 C41 C31 118.7(4) . . ?
C51 C41 H41 120.7 . . ?
C31 C41 H41 120.7 . . ?
C41 C51 C61 121.0(4) . . ?
C41 C51 H51 119.5 . . ?
C61 C51 H51 119.5 . . ?
C71 C61 C51 121.9(4) . . ?
C71 C61 H61 119.0 . . ?
C51 C61 H61 119.0 . . ?
C61 C71 C81 117.9(4) . . ?
C61 C71 H71 121.0 . . ?
C81 C71 H71 121.0 . . ?
N11 C81 C71 127.8(4) . . ?
N11 C81 C31 111.3(3) . . ?
C71 C81 C31 120.8(4) . . ?
C21 C91 H91A 109.5 . . ?
C21 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C21 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N21 C101 C111 111.7(4) . . ?
N21 C101 P1 125.0(3) . . ?
C111 C101 P1 123.2(3) . . ?
C101 C111 C121 105.0(4) . . ?
C101 C111 C181 128.8(4) . . ?
C121 C111 C181 126.2(4) . . ?
C131 C121 C171 119.4(4) . . ?
C131 C121 C111 133.5(4) . . ?
C171 C121 C111 107.1(4) . . ?
C141 C131 C121 118.5(5) . . ?
C141 C131 H131 120.8 . . ?
C121 C131 H131 120.8 . . ?
C131 C141 C151 121.9(4) . . ?
C131 C141 H141 119.1 . . ?
C151 C141 H141 119.1 . . ?
C161 C151 C141 121.4(5) . . ?
C161 C151 H151 119.3 . . ?
C141 C151 H151 119.3 . . ?
C151 C161 C171 118.1(4) . . ?
C151 C161 H161 121.0 . . ?
C171 C161 H161 121.0 . . ?
N21 C171 C161 128.4(4) . . ?
N21 C171 C121 110.8(4) . . ?
C161 C171 C121 120.8(4) . . ?
C111 C181 H18A 109.5 . . ?
C111 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C111 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
N31 C191 C201 114.9(4) . . ?
N31 C191 P1 119.9(3) . . ?
C201 C191 P1 125.1(3) . . ?
C191 C201 C211 104.2(4) . . ?
C191 C201 C271 128.0(4) . . ?
C211 C201 C271 127.8(4) . . ?
C201 C211 C221 134.2(4) . . ?
C201 C211 C261 105.8(4) . . ?
C221 C211 C261 120.0(4) . . ?
C231 C221 C211 118.6(5) . . ?
C231 C221 H221 120.7 . . ?
C211 C221 H221 120.7 . . ?
C221 C231 C241 120.7(5) . . ?
C221 C231 H231 119.6 . . ?
C241 C231 H231 119.6 . . ?
C251 C241 C231 122.3(5) . . ?
C251 C241 H241 118.8 . . ?
C231 C241 H241 118.8 . . ?
C241 C251 C261 118.8(5) . . ?
C241 C251 H251 120.6 . . ?
C261 C251 H251 120.6 . . ?
N31 C261 C251 128.2(5) . . ?
N31 C261 C211 112.2(4) . . ?
C251 C261 C211 119.5(4) . . ?
C201 C271 H27A 109.5 . . ?
C201 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C201 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C192 P2 C102 110.8(2) . . ?
C192 P2 C12 109.5(2) . . ?
C102 P2 C12 111.9(2) . . ?
C192 P2 C2 106.7(2) . . ?
C102 P2 C2 109.3(2) . . ?
C12 P2 C2 108.4(2) . . ?
C82 N12 C12 105.2(3) . . ?
C82 N12 Fe1 123.6(3) . . ?
C12 N12 Fe1 129.5(3) . . ?
C172 N22 C102 104.3(3) . . ?
C172 N22 Fe1 125.0(3) . . ?
C102 N22 Fe1 130.1(3) . . ?
C262 N32 C192 103.1(4) . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N12 C12 C22 112.6(4) . . ?
N12 C12 P2 123.8(3) . . ?
C22 C12 P2 123.2(3) . . ?
C12 C22 C32 104.7(4) . . ?
C12 C22 C92 130.3(4) . . ?
C32 C22 C92 124.9(4) . . ?
C22 C32 C42 134.3(4) . . ?
C22 C32 C82 107.4(4) . . ?
C42 C32 C82 118.3(4) . . ?
C52 C42 C32 119.6(5) . . ?
C52 C42 H42 120.2 . . ?
C32 C42 H42 120.2 . . ?
C42 C52 C62 122.3(4) . . ?
C42 C52 H52 118.9 . . ?
C62 C52 H52 118.9 . . ?
C72 C62 C52 119.8(5) . . ?
C72 C62 H62 120.1 . . ?
C52 C62 H62 120.1 . . ?
C62 C72 C82 118.6(4) . . ?
C62 C72 H72 120.7 . . ?
C82 C72 H72 120.7 . . ?
N12 C82 C72 128.5(4) . . ?
N12 C82 C32 110.1(4) . . ?
C72 C82 C32 121.4(4) . . ?
C22 C92 H92A 109.5 . . ?
C22 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C22 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N22 C102 C112 113.0(4) . . ?
N22 C102 P2 124.6(3) . . ?
C112 C102 P2 122.4(3) . . ?
C102 C112 C122 104.4(4) . . ?
C102 C112 C182 129.8(4) . . ?
C122 C112 C182 125.8(4) . . ?
C172 C122 C132 119.6(4) . . ?
C172 C122 C112 107.0(4) . . ?
C132 C122 C112 133.4(4) . . ?
C142 C132 C122 118.2(4) . . ?
C142 C132 H132 120.9 . . ?
C122 C132 H132 120.9 . . ?
C132 C142 C152 121.6(4) . . ?
C132 C142 H142 119.2 . . ?
C152 C142 H142 119.2 . . ?
C162 C152 C142 121.2(4) . . ?
C162 C152 H152 119.4 . . ?
C142 C152 H152 119.4 . . ?
C152 C162 C172 118.5(4) . . ?
C152 C162 H162 120.8 . . ?
C172 C162 H162 120.8 . . ?
N22 C172 C162 127.8(4) . . ?
N22 C172 C122 111.3(3) . . ?
C162 C172 C122 120.9(4) . . ?
C112 C182 H18D 109.5 . . ?
C112 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C112 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N32 C192 C202 114.2(4) . . ?
N32 C192 P2 120.2(4) . . ?
C202 C192 P2 125.5(3) . . ?
C192 C202 C212 103.8(4) . . ?
C192 C202 C272 127.8(4) . . ?
C212 C202 C272 128.3(4) . . ?
C262 C212 C222 121.0(5) . . ?
C262 C212 C202 105.9(4) . . ?
C222 C212 C202 133.0(5) . . ?
C232 C222 C212 119.6(6) . . ?
C232 C222 H222 120.2 . . ?
C212 C222 H222 120.2 . . ?
C222 C232 C242 120.3(6) . . ?
C222 C232 H232 119.9 . . ?
C242 C232 H232 119.9 . . ?
C232 C242 C252 122.2(6) . . ?
C232 C242 H242 118.9 . . ?
C252 C242 H242 118.9 . . ?
C262 C252 C242 117.2(6) . . ?
C262 C252 H252 121.4 . . ?
C242 C252 H252 121.4 . . ?
N32 C262 C252 127.5(6) . . ?
N32 C262 C212 112.9(4) . . ?
C252 C262 C212 119.6(5) . . ?
C202 C272 H27D 109.5 . . ?
C202 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C202 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
O24 K1 O44 98.34(9) . . ?
O24 K1 O53 151.30(9) . . ?
O44 K1 O53 74.81(9) . . ?
O24 K1 O34 60.84(9) . . ?
O44 K1 O34 61.19(9) . . ?
O53 K1 O34 131.33(9) . . ?
O24 K1 O23 78.92(9) . . ?
O44 K1 O23 171.49(9) . . ?
O53 K1 O23 111.43(9) . . ?
O34 K1 O23 110.80(9) . . ?
O24 K1 O43 144.45(9) . . ?
O44 K1 O43 74.21(9) . . ?
O53 K1 O43 61.51(8) . . ?
O34 K1 O43 86.18(8) . . ?
O23 K1 O43 103.27(9) . . ?
O24 K1 O14 61.45(8) . . ?
O44 K1 O14 111.85(9) . . ?
O53 K1 O14 94.69(8) . . ?
O34 K1 O14 119.39(9) . . ?
O23 K1 O14 74.08(9) . . ?
O43 K1 O14 153.86(8) . . ?
O24 K1 O54 82.36(9) . . ?
O44 K1 O54 59.10(9) . . ?
O53 K1 O54 70.12(8) . . ?
O34 K1 O54 101.13(9) . . ?
O23 K1 O54 127.86(9) . . ?
O43 K1 O54 119.36(8) . . ?
O14 K1 O54 54.28(8) . . ?
O24 K1 O33 93.42(9) . . ?
O44 K1 O33 113.32(9) . . ?
O53 K1 O33 115.01(9) . . ?
O34 K1 O33 69.27(8) . . ?
O23 K1 O33 59.15(8) . . ?
O43 K1 O33 60.34(8) . . ?
O14 K1 O33 130.78(9) . . ?
O54 K1 O33 170.34(9) . . ?
O24 K1 O13 120.38(9) . . ?
O44 K1 O13 129.36(9) . . ?
O53 K1 O13 55.37(8) . . ?
O34 K1 O13 165.86(9) . . ?
O23 K1 O13 57.99(8) . . ?
O43 K1 O13 88.29(8) . . ?
O14 K1 O13 68.01(8) . . ?
O54 K1 O13 92.92(9) . . ?
O33 K1 O13 96.70(9) . . ?
O24 K1 C13 133.43(10) . . ?
O44 K1 C13 88.32(10) . . ?
O53 K1 C13 22.17(9) . . ?
O34 K1 C13 149.31(10) . . ?
O23 K1 C13 99.44(9) . . ?
O43 K1 C13 81.76(9) . . ?
O14 K1 C13 73.24(9) . . ?
O54 K1 C13 61.86(9) . . ?
O33 K1 C13 126.02(9) . . ?
O13 K1 C13 41.65(9) . . ?
C63 O13 C73 116.5(3) . . ?
C63 O13 K1 104.9(2) . . ?
C73 O13 K1 112.5(2) . . ?
C83 O23 C93 113.4(3) . . ?
C83 O23 K1 117.4(2) . . ?
C93 O23 K1 111.7(3) . . ?
C103 O33 C113 112.7(3) . . ?
C103 O33 K1 117.8(2) . . ?
C113 O33 K1 111.6(2) . . ?
C123 O43 C133 113.7(3) . . ?
C123 O43 K1 111.2(2) . . ?
C133 O43 K1 112.5(2) . . ?
C13 O53 C143 115.2(3) . . ?
C13 O53 K1 107.2(2) . . ?
C143 O53 K1 110.5(2) . . ?
C23 C13 O53 120.0(4) . . ?
C23 C13 C63 119.8(4) . . ?
O53 C13 C63 120.0(4) . . ?
C23 C13 K1 138.4(3) . . ?
O53 C13 K1 50.65(18) . . ?
C63 C13 K1 80.7(2) . . ?
C13 C23 C33 120.8(5) . . ?
C13 C23 H23 119.6 . . ?
C33 C23 H23 119.6 . . ?
C23 C33 C43 119.1(5) . . ?
C23 C33 H33 120.4 . . ?
C43 C33 H33 120.4 . . ?
C53 C43 C33 120.4(5) . . ?
C53 C43 H43 119.8 . . ?
C33 C43 H43 119.8 . . ?
C63 C53 C43 120.0(5) . . ?
C63 C53 H53 120.0 . . ?
C43 C53 H53 120.0 . . ?
O13 C63 C53 124.8(4) . . ?
O13 C63 C13 115.4(4) . . ?
C53 C63 C13 119.8(4) . . ?
O13 C73 C83 106.4(4) . . ?
O13 C73 H73A 110.5 . . ?
C83 C73 H73A 110.5 . . ?
O13 C73 H73B 110.5 . . ?
C83 C73 H73B 110.5 . . ?
H73A C73 H73B 108.6 . . ?
O23 C83 C73 107.8(4) . . ?
O23 C83 H83A 110.2 . . ?
C73 C83 H83A 110.2 . . ?
O23 C83 H83B 110.2 . . ?
C73 C83 H83B 110.1 . . ?
H83A C83 H83B 108.5 . . ?
O23 C93 C103 112.4(4) . . ?
O23 C93 H93A 109.1 . . ?
C103 C93 H93A 109.1 . . ?
O23 C93 H93B 109.1 . . ?
C103 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
O33 C103 C93 107.9(4) . . ?
O33 C103 H10A 110.1 . . ?
C93 C103 H10A 110.1 . . ?
O33 C103 H10B 110.1 . . ?
C93 C103 H10B 110.1 . . ?
H10A C103 H10B 108.4 . . ?
O33 C113 C123 112.2(4) . . ?
O33 C113 H11A 109.2 . . ?
C123 C113 H11A 109.2 . . ?
O33 C113 H11B 109.2 . . ?
C123 C113 H11B 109.2 . . ?
H11A C113 H11B 107.9 . . ?
O43 C123 C113 107.7(3) . . ?
O43 C123 H12A 110.2 . . ?
C113 C123 H12A 110.2 . . ?
O43 C123 H12B 110.2 . . ?
C113 C123 H12B 110.2 . . ?
H12A C123 H12B 108.5 . . ?
O43 C133 C143 112.7(3) . . ?
O43 C133 H13A 109.0 . . ?
C143 C133 H13A 109.0 . . ?
O43 C133 H13B 109.0 . . ?
C143 C133 H13B 109.0 . . ?
H13A C133 H13B 107.8 . . ?
O53 C143 C133 107.5(3) . . ?
O53 C143 H14A 110.2 . . ?
C133 C143 H14A 110.2 . . ?
O53 C143 H14B 110.2 . . ?
C133 C143 H14B 110.2 . . ?
H14A C143 H14B 108.5 . . ?
C64 O14 C74 116.1(3) . . ?
C64 O14 K1 124.7(2) . . ?
C74 O14 K1 106.7(2) . . ?
C94 O24 C84 112.4(3) . . ?
C94 O24 K1 119.1(2) . . ?
C84 O24 K1 117.7(2) . . ?
C114 O34 C104 114.8(3) . . ?
C114 O34 K1 116.9(3) . . ?
C104 O34 K1 110.1(2) . . ?
C134 O44 C124 113.2(4) . . ?
C134 O44 K1 116.3(3) . . ?
C124 O44 K1 109.4(3) . . ?
C14 O54 C144 118.3(3) . . ?
C14 O54 K1 124.4(2) . . ?
C144 O54 K1 115.3(2) . . ?
O54 C14 C24 125.0(4) . . ?
O54 C14 C64 115.6(4) . . ?
C24 C14 C64 119.3(4) . . ?
C34 C24 C14 119.1(4) . . ?
C34 C24 H24 120.5 . . ?
C14 C24 H24 120.5 . . ?
C44 C34 C24 121.5(5) . . ?
C44 C34 H34 119.3 . . ?
C24 C34 H34 119.3 . . ?
C34 C44 C54 119.5(5) . . ?
C34 C44 H44 120.2 . . ?
C54 C44 H44 120.2 . . ?
C64 C54 C44 120.3(5) . . ?
C64 C54 H54 119.8 . . ?
C44 C54 H54 119.8 . . ?
C54 C64 O14 122.4(4) . . ?
C54 C64 C14 120.2(4) . . ?
O14 C64 C14 117.4(4) . . ?
O14 C74 C84 110.7(3) . . ?
O14 C74 H74A 109.5 . . ?
C84 C74 H74A 109.5 . . ?
O14 C74 H74B 109.5 . . ?
C84 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
O24 C84 C74 107.9(4) . . ?
O24 C84 H84A 110.1 . . ?
C74 C84 H84A 110.1 . . ?
O24 C84 H84B 110.1 . . ?
C74 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
O24 C94 C104 107.5(4) . . ?
O24 C94 H94A 110.2 . . ?
C104 C94 H94A 110.2 . . ?
O24 C94 H94B 110.2 . . ?
C104 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
O34 C104 C94 112.5(4) . . ?
O34 C104 H10C 109.1 . . ?
C94 C104 H10C 109.1 . . ?
O34 C104 H10D 109.1 . . ?
C94 C104 H10D 109.1 . . ?
H10C C104 H10D 107.8 . . ?
O34 C114 C124 107.8(4) . . ?
O34 C114 H11C 110.2 . . ?
C124 C114 H11C 110.2 . . ?
O34 C114 H11D 110.2 . . ?
C124 C114 H11D 110.2 . . ?
H11C C114 H11D 108.5 . . ?
O44 C124 C114 114.3(4) . . ?
O44 C124 H12C 108.7 . . ?
C114 C124 H12C 108.7 . . ?
O44 C124 H12D 108.7 . . ?
C114 C124 H12D 108.7 . . ?
H12C C124 H12D 107.6 . . ?
O44 C134 C144 111.2(4) . . ?
O44 C134 H13C 109.4 . . ?
C144 C134 H13C 109.4 . . ?
O44 C134 H13D 109.4 . . ?
C144 C134 H13D 109.4 . . ?
H13C C134 H13D 108.0 . . ?
O54 C144 C134 108.0(4) . . ?
O54 C144 H14C 110.1 . . ?
C134 C144 H14C 110.1 . . ?
O54 C144 H14D 110.1 . . ?
C134 C144 H14D 110.1 . . ?
H14C C144 H14D 108.4 . . ?
O36 K2 O35 92.00(10) . . ?
O36 K2 O55 170.52(10) . . ?
O35 K2 O55 93.79(9) . . ?
O36 K2 O45 132.52(10) . . ?
O35 K2 O45 61.80(9) . . ?
O55 K2 O45 56.95(8) . . ?
O36 K2 O25 75.39(10) . . ?
O35 K2 O25 61.56(9) . . ?
O55 K2 O25 100.86(9) . . ?
O45 K2 O25 116.21(9) . . ?
O36 K2 O26 60.69(10) . . ?
O35 K2 O26 74.75(9) . . ?
O55 K2 O26 128.21(10) . . ?
O45 K2 O26 73.89(9) . . ?
O25 K2 O26 115.59(10) . . ?
O36 K2 O56 92.22(10) . . ?
O35 K2 O56 171.58(10) . . ?
O55 K2 O56 83.03(10) . . ?
O45 K2 O56 110.18(10) . . ?
O25 K2 O56 126.65(10) . . ?
O26 K2 O56 101.06(10) . . ?
O36 K2 O46 62.14(10) . . ?
O35 K2 O46 132.75(10) . . ?
O55 K2 O46 108.54(9) . . ?
O45 K2 O46 162.82(9) . . ?
O25 K2 O46 73.39(10) . . ?
O26 K2 O46 116.11(10) . . ?
O56 K2 O46 55.61(9) . . ?
O36 K2 O15 121.07(10) . . ?
O35 K2 O15 91.85(9) . . ?
O55 K2 O15 51.28(8) . . ?
O45 K2 O15 99.99(8) . . ?
O25 K2 O15 55.86(9) . . ?
O26 K2 O15 166.61(10) . . ?
O56 K2 O15 92.21(9) . . ?
O46 K2 O15 73.00(9) . . ?
O36 K2 O16 90.36(11) . . ?
O35 K2 O16 121.81(10) . . ?
O55 K2 O16 92.95(9) . . ?
O45 K2 O16 74.73(9) . . ?
O25 K2 O16 165.65(10) . . ?
O26 K2 O16 56.60(10) . . ?
O56 K2 O16 50.87(9) . . ?
O46 K2 O16 98.62(9) . . ?
O15 K2 O16 134.14(10) . . ?
O36 K2 C15 149.31(10) . . ?
O35 K2 C15 110.21(9) . . ?
O55 K2 C15 21.41(9) . . ?
O45 K2 C15 77.84(9) . . ?
O25 K2 C15 96.31(10) . . ?
O26 K2 C15 144.24(11) . . ?
O56 K2 C15 68.79(10) . . ?
O46 K2 C15 87.17(10) . . ?
O15 K2 C15 40.70(9) . . ?
O16 K2 C15 95.15(10) . . ?
C65 O15 C75 119.7(3) . . ?
C65 O15 K2 106.1(2) . . ?
C75 O15 K2 114.5(2) . . ?
C95 O25 C85 113.7(4) . . ?
C95 O25 K2 106.8(3) . . ?
C85 O25 K2 121.8(3) . . ?
C105 O35 C115 111.7(4) . . ?
C105 O35 K2 118.1(3) . . ?
C115 O35 K2 117.0(3) . . ?
C125 O45 C135 112.7(3) . . ?
C125 O45 K2 108.2(2) . . ?
C135 O45 K2 120.1(2) . . ?
C15 O55 C145 119.1(3) . . ?
C15 O55 K2 109.2(2) . . ?
C145 O55 K2 117.3(2) . . ?
O55 C15 C25 126.0(4) . . ?
O55 C15 C65 114.0(4) . . ?
C25 C15 C65 120.0(4) . . ?
O55 C15 K2 49.44(18) . . ?
C25 C15 K2 139.1(3) . . ?
C65 C15 K2 80.7(2) . . ?
C15 C25 C35 120.0(5) . . ?
C15 C25 H25 120.0 . . ?
C35 C25 H25 120.0 . . ?
C45 C35 C25 119.7(5) . . ?
C45 C35 H35 120.2 . . ?
C25 C35 H35 120.2 . . ?
C35 C45 C55 121.7(5) . . ?
C35 C45 H45 119.2 . . ?
C55 C45 H45 119.2 . . ?
C45 C55 C65 118.7(5) . . ?
C45 C55 H55 120.7 . . ?
C65 C55 H55 120.7 . . ?
O15 C65 C55 126.2(4) . . ?
O15 C65 C15 113.8(4) . . ?
C55 C65 C15 120.0(4) . . ?
O15 C75 C85 105.7(4) . . ?
O15 C75 H75A 110.6 . . ?
C85 C75 H75A 110.6 . . ?
O15 C75 H75B 110.6 . . ?
C85 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
O25 C85 C75 107.7(4) . . ?
O25 C85 H85A 110.2 . . ?
C75 C85 H85A 110.2 . . ?
O25 C85 H85B 110.2 . . ?
C75 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
O25 C95 C105 113.9(4) . . ?
O25 C95 H95A 108.8 . . ?
C105 C95 H95A 108.8 . . ?
O25 C95 H95B 108.8 . . ?
C105 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
O35 C105 C95 109.1(4) . . ?
O35 C105 H10E 109.9 . . ?
C95 C105 H10E 109.9 . . ?
O35 C105 H10F 109.9 . . ?
C95 C105 H10F 109.9 . . ?
H10E C105 H10F 108.3 . . ?
O35 C115 C125 108.9(4) . . ?
O35 C115 H11E 109.9 . . ?
C125 C115 H11E 109.9 . . ?
O35 C115 H11F 109.9 . . ?
C125 C115 H11F 109.9 . . ?
H11E C115 H11F 108.3 . . ?
O45 C125 C115 113.5(4) . . ?
O45 C125 H12E 108.9 . . ?
C115 C125 H12E 108.9 . . ?
O45 C125 H12F 108.9 . . ?
C115 C125 H12F 108.9 . . ?
H12E C125 H12F 107.7 . . ?
O45 C135 C145 108.4(3) . . ?
O45 C135 H13E 110.0 . . ?
C145 C135 H13E 110.0 . . ?
O45 C135 H13F 110.0 . . ?
C145 C135 H13F 110.0 . . ?
H13E C135 H13F 108.4 . . ?
O55 C145 C135 105.6(3) . . ?
O55 C145 H14E 110.6 . . ?
C135 C145 H14E 110.6 . . ?
O55 C145 H14F 110.6 . . ?
C135 C145 H14F 110.6 . . ?
H14E C145 H14F 108.8 . . ?
C66 O16 C76 119.8(4) . . ?
C66 O16 K2 108.5(3) . . ?
C76 O16 K2 114.0(3) . . ?
C96 O26 C86 114.3(4) . . ?
C96 O26 K2 106.5(3) . . ?
C86 O26 K2 119.2(3) . . ?
C116 O36 C106 109.9(4) . . ?
C116 O36 K2 115.8(3) . . ?
C106 O36 K2 119.4(3) . . ?
C136 O46 C126 111.8(4) . . ?
C136 O46 K2 119.7(3) . . ?
C126 O46 K2 104.8(3) . . ?
C16 O56 C146 119.4(4) . . ?
C16 O56 K2 110.6(3) . . ?
C146 O56 K2 117.2(3) . . ?
O56 C16 C26 125.9(5) . . ?
O56 C16 C66 114.7(4) . . ?
C26 C16 C66 119.5(5) . . ?
C16 C26 C36 120.2(6) . . ?
C16 C26 H26 119.9 . . ?
C36 C26 H26 119.9 . . ?
C46 C36 C26 119.1(6) . . ?
C46 C36 H36 120.4 . . ?
C26 C36 H36 120.4 . . ?
C36 C46 C56 121.7(6) . . ?
C36 C46 H46 119.2 . . ?
C56 C46 H46 119.2 . . ?
C66 C56 C46 118.4(6) . . ?
C66 C56 H56 120.8 . . ?
C46 C56 H56 120.8 . . ?
C56 C66 C16 121.1(5) . . ?
C56 C66 O16 125.1(5) . . ?
C16 C66 O16 113.7(4) . . ?
O16 C76 C86 106.5(4) . . ?
O16 C76 H76A 110.4 . . ?
C86 C76 H76A 110.4 . . ?
O16 C76 H76B 110.4 . . ?
C86 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O26 C86 C76 108.6(4) . . ?
O26 C86 H86A 110.0 . . ?
C76 C86 H86A 110.0 . . ?
O26 C86 H86B 110.0 . . ?
C76 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
O26 C96 C106 113.0(5) . . ?
O26 C96 H96A 109.0 . . ?
C106 C96 H96A 109.0 . . ?
O26 C96 H96B 109.0 . . ?
C106 C96 H96B 109.0 . . ?
H96A C96 H96B 107.8 . . ?
O36 C106 C96 108.8(4) . . ?
O36 C106 H10G 109.9 . . ?
C96 C106 H10G 109.9 . . ?
O36 C106 H10H 109.9 . . ?
C96 C106 H10H 109.9 . . ?
H10G C106 H10H 108.3 . . ?
O36 C116 C126 109.5(4) . . ?
O36 C116 H11G 109.8 . . ?
C126 C116 H11G 109.8 . . ?
O36 C116 H11H 109.8 . . ?
C126 C116 H11H 109.8 . . ?
H11G C116 H11H 108.2 . . ?
O46 C126 C116 113.1(5) . . ?
O46 C126 H12G 109.0 . . ?
C116 C126 H12G 109.0 . . ?
O46 C126 H12H 109.0 . . ?
C116 C126 H12H 109.0 . . ?
H12G C126 H12H 107.8 . . ?
O46 C136 C146 108.9(4) . . ?
O46 C136 H13G 109.9 . . ?
C146 C136 H13G 109.9 . . ?
O46 C136 H13H 109.9 . . ?
C146 C136 H13H 109.9 . . ?
H13G C136 H13H 108.3 . . ?
O56 C146 C136 105.5(4) . . ?
O56 C146 H14G 110.6 . . ?
C136 C146 H14G 110.6 . . ?
O56 C146 H14H 110.6 . . ?
C136 C146 H14H 110.6 . . ?
H14G C146 H14H 108.8 . . ?
N17 C17 C27 179.2(7) . . ?
C17 C27 H27G 109.5 . . ?
C17 C27 H27H 109.5 . . ?
H27G C27 H27H 109.5 . . ?
C17 C27 H27I 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C68 C18 C28 120.1(7) . . ?
C68 C18 C78 118.7(9) . . ?
C28 C18 C78 121.2(8) . . ?
C18 C28 C38 120.4(8) . . ?
C18 C28 H28 119.8 . . ?
C38 C28 H28 119.8 . . ?
C48 C38 C28 119.1(8) . . ?
C48 C38 H38 120.4 . . ?
C28 C38 H38 120.4 . . ?
C38 C48 C58 119.9(8) . . ?
C38 C48 H48 120.1 . . ?
C58 C48 H48 120.1 . . ?
C48 C58 C68 120.8(9) . . ?
C48 C58 H58 119.6 . . ?
C68 C58 H58 119.6 . . ?
C18 C68 C58 119.7(8) . . ?
C18 C68 H68 120.2 . . ?
C58 C68 H68 120.2 . . ?
C18 C78 H78A 109.5 . . ?
C18 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C18 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C19 O19 C39 110(2) . . ?
O19 C19 C29 107.7(18) . . ?
O19 C19 H19A 110.2 . . ?
C29 C19 H19A 110.2 . . ?
O19 C19 H19B 110.2 . . ?
C29 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O19 C39 C49 105.1(17) . . ?
O19 C39 H39A 110.7 . . ?
C49 C39 H39A 110.7 . . ?
O19 C39 H39B 110.7 . . ?
C49 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C39 C49 H49A 109.5 . . ?
C39 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C39 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N11 2.017(3) . ?
Fe1 N21 2.019(3) . ?
Fe1 N12 2.028(3) . ?
Fe1 N22 2.028(3) . ?
P1 C191 1.772(4) . ?
P1 C101 1.777(4) . ?
P1 C11 1.785(4) . ?
P1 C1 1.797(4) . ?
N11 C81 1.374(5) . ?
N11 C11 1.399(5) . ?
N21 C171 1.376(5) . ?
N21 C101 1.393(5) . ?
N31 C261 1.365(6) . ?
N31 C191 1.377(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C21 1.394(6) . ?
C21 C31 1.430(6) . ?
C21 C91 1.493(6) . ?
C31 C41 1.404(6) . ?
C31 C81 1.416(6) . ?
C41 C51 1.374(6) . ?
C41 H41 0.9500 . ?
C51 C61 1.392(6) . ?
C51 H51 0.9500 . ?
C61 C71 1.371(6) . ?
C61 H61 0.9500 . ?
C71 C81 1.399(6) . ?
C71 H71 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 C111 1.411(5) . ?
C111 C121 1.422(6) . ?
C111 C181 1.494(6) . ?
C121 C131 1.408(6) . ?
C121 C171 1.413(6) . ?
C131 C141 1.359(7) . ?
C131 H131 0.9500 . ?
C141 C151 1.388(7) . ?
C141 H141 0.9500 . ?
C151 C161 1.369(6) . ?
C151 H151 0.9500 . ?
C161 C171 1.396(6) . ?
C161 H161 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C201 1.394(6) . ?
C201 C211 1.411(6) . ?
C201 C271 1.499(6) . ?
C211 C221 1.414(6) . ?
C211 C261 1.433(6) . ?
C221 C231 1.389(7) . ?
C221 H221 0.9500 . ?
C231 C241 1.403(8) . ?
C231 H231 0.9500 . ?
C241 C251 1.359(7) . ?
C241 H241 0.9500 . ?
C251 C261 1.422(6) . ?
C251 H251 0.9500 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
P2 C192 1.765(5) . ?
P2 C102 1.775(4) . ?
P2 C12 1.797(5) . ?
P2 C2 1.811(5) . ?
N12 C82 1.372(5) . ?
N12 C12 1.384(5) . ?
N22 C172 1.373(5) . ?
N22 C102 1.388(5) . ?
N32 C262 1.366(6) . ?
N32 C192 1.378(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C22 1.395(6) . ?
C22 C32 1.414(6) . ?
C22 C92 1.502(6) . ?
C32 C42 1.416(6) . ?
C32 C82 1.417(6) . ?
C42 C52 1.341(7) . ?
C42 H42 0.9500 . ?
C52 C62 1.409(7) . ?
C52 H52 0.9500 . ?
C62 C72 1.384(6) . ?
C62 H62 0.9500 . ?
C72 C82 1.392(6) . ?
C72 H72 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.396(6) . ?
C112 C122 1.421(6) . ?
C112 C182 1.497(6) . ?
C122 C172 1.406(6) . ?
C122 C132 1.408(6) . ?
C132 C142 1.372(6) . ?
C132 H132 0.9500 . ?
C142 C152 1.399(6) . ?
C142 H142 0.9500 . ?
C152 C162 1.359(6) . ?
C152 H152 0.9500 . ?
C162 C172 1.400(6) . ?
C162 H162 0.9500 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 C202 1.407(6) . ?
C202 C212 1.424(6) . ?
C202 C272 1.473(7) . ?
C212 C262 1.414(7) . ?
C212 C222 1.415(7) . ?
C222 C232 1.354(7) . ?
C222 H222 0.9500 . ?
C232 C242 1.396(9) . ?
C232 H232 0.9500 . ?
C242 C252 1.424(9) . ?
C242 H242 0.9500 . ?
C252 C262 1.407(7) . ?
C252 H252 0.9500 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
K1 O24 2.763(3) . ?
K1 O44 2.805(3) . ?
K1 O53 2.827(3) . ?
K1 O34 2.842(3) . ?
K1 O23 2.859(3) . ?
K1 O43 2.865(3) . ?
K1 O14 2.874(3) . ?
K1 O54 2.901(3) . ?
K1 O33 2.928(3) . ?
K1 O13 2.936(3) . ?
K1 C13 3.493(4) . ?
O13 C63 1.374(5) . ?
O13 C73 1.434(5) . ?
O23 C83 1.414(5) . ?
O23 C93 1.426(5) . ?
O33 C103 1.418(5) . ?
O33 C113 1.423(5) . ?
O43 C123 1.414(5) . ?
O43 C133 1.443(5) . ?
O53 C13 1.379(5) . ?
O53 C143 1.444(5) . ?
C13 C23 1.371(6) . ?
C13 C63 1.399(6) . ?
C23 C33 1.385(7) . ?
C23 H23 0.9500 . ?
C33 C43 1.391(7) . ?
C33 H33 0.9500 . ?
C43 C53 1.383(7) . ?
C43 H43 0.9500 . ?
C53 C63 1.378(6) . ?
C53 H53 0.9500 . ?
C73 C83 1.507(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 C103 1.516(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C113 C123 1.509(6) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C133 C143 1.502(6) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
O14 C64 1.392(5) . ?
O14 C74 1.449(5) . ?
O24 C94 1.424(5) . ?
O24 C84 1.430(5) . ?
O34 C114 1.405(5) . ?
O34 C104 1.430(5) . ?
O44 C134 1.398(6) . ?
O44 C124 1.427(6) . ?
O54 C14 1.376(5) . ?
O54 C144 1.429(5) . ?
C14 C24 1.389(6) . ?
C14 C64 1.395(6) . ?
C24 C34 1.385(7) . ?
C24 H24 0.9500 . ?
C34 C44 1.359(7) . ?
C34 H34 0.9500 . ?
C44 C54 1.385(7) . ?
C44 H44 0.9500 . ?
C54 C64 1.368(6) . ?
C54 H54 0.9500 . ?
C74 C84 1.496(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 C104 1.497(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C114 C124 1.497(7) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C134 C144 1.501(6) . ?
C134 H13C 0.9900 . ?
C134 H13D 0.9900 . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
K2 O36 2.772(3) . ?
K2 O35 2.797(3) . ?
K2 O55 2.831(3) . ?
K2 O45 2.850(3) . ?
K2 O25 2.865(3) . ?
K2 O26 2.901(3) . ?
K2 O56 2.916(3) . ?
K2 O46 2.932(3) . ?
K2 O15 2.946(3) . ?
K2 O16 2.948(4) . ?
K2 C15 3.521(4) . ?
O15 C65 1.362(5) . ?
O15 C75 1.422(5) . ?
O25 C95 1.427(6) . ?
O25 C85 1.435(6) . ?
O35 C105 1.424(6) . ?
O35 C115 1.430(5) . ?
O45 C125 1.426(5) . ?
O45 C135 1.431(5) . ?
O55 C15 1.360(5) . ?
O55 C145 1.431(5) . ?
C15 C25 1.377(6) . ?
C15 C65 1.399(6) . ?
C25 C35 1.394(6) . ?
C25 H25 0.9500 . ?
C35 C45 1.366(7) . ?
C35 H35 0.9500 . ?
C45 C55 1.386(7) . ?
C45 H45 0.9500 . ?
C55 C65 1.393(6) . ?
C55 H55 0.9500 . ?
C75 C85 1.497(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C95 C105 1.502(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C115 C125 1.502(7) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C135 C145 1.498(6) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C145 H14E 0.9900 . ?
C145 H14F 0.9900 . ?
O16 C66 1.401(6) . ?
O16 C76 1.404(6) . ?
O26 C96 1.438(6) . ?
O26 C86 1.444(6) . ?
O36 C116 1.420(6) . ?
O36 C106 1.436(6) . ?
O46 C136 1.418(6) . ?
O46 C126 1.440(6) . ?
O56 C16 1.362(6) . ?
O56 C146 1.428(6) . ?
C16 C26 1.373(7) . ?
C16 C66 1.387(7) . ?
C26 C36 1.391(8) . ?
C26 H26 0.9500 . ?
C36 C46 1.366(8) . ?
C36 H36 0.9500 . ?
C46 C56 1.385(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.371(7) . ?
C56 H56 0.9500 . ?
C76 C86 1.504(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C96 C106 1.471(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C116 C126 1.480(8) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C136 C146 1.495(7) . ?
C136 H13G 0.9900 . ?
C136 H13H 0.9900 . ?
C146 H14G 0.9900 . ?
C146 H14H 0.9900 . ?
N17 C17 1.144(7) . ?
C17 C27 1.431(8) . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C18 C68 1.376(9) . ?
C18 C28 1.374(8) . ?
C18 C78 1.528(9) . ?
C28 C38 1.405(8) . ?
C28 H28 0.9500 . ?
C38 C48 1.379(9) . ?
C38 H38 0.9500 . ?
C48 C58 1.382(9) . ?
C48 H48 0.9500 . ?
C58 C68 1.383(9) . ?
C58 H58 0.9500 . ?
C68 H68 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O19 C19 1.392(18) . ?
O19 C39 1.405(18) . ?
C19 C29 1.52(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 C49 1.51(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C81 N11 C11 C21 -0.6(4) . . . . ?
Fe1 N11 C11 C21 173.1(3) . . . . ?
C81 N11 C11 P1 176.6(3) . . . . ?
Fe1 N11 C11 P1 -9.6(5) . . . . ?
C191 P1 C11 C21 49.2(4) . . . . ?
C101 P1 C11 C21 171.8(3) . . . . ?
C1 P1 C11 C21 -66.7(4) . . . . ?
C191 P1 C11 N11 -127.8(3) . . . . ?
C101 P1 C11 N11 -5.2(4) . . . . ?
C1 P1 C11 N11 116.4(4) . . . . ?
N11 C11 C21 C31 -0.7(5) . . . . ?
P1 C11 C21 C31 -178.0(3) . . . . ?
N11 C11 C21 C91 176.5(4) . . . . ?
P1 C11 C21 C91 -0.8(6) . . . . ?
C11 C21 C31 C41 -179.3(4) . . . . ?
C91 C21 C31 C41 3.3(7) . . . . ?
C11 C21 C31 C81 1.8(4) . . . . ?
C91 C21 C31 C81 -175.6(4) . . . . ?
C81 C31 C41 C51 2.7(6) . . . . ?
C21 C31 C41 C51 -176.1(4) . . . . ?
C31 C41 C51 C61 -0.3(6) . . . . ?
C41 C51 C61 C71 -1.7(7) . . . . ?
C51 C61 C71 C81 1.1(6) . . . . ?
C11 N11 C81 C71 -176.2(4) . . . . ?
Fe1 N11 C81 C71 9.7(6) . . . . ?
C11 N11 C81 C31 1.8(4) . . . . ?
Fe1 N11 C81 C31 -172.3(3) . . . . ?
C61 C71 C81 N11 179.2(4) . . . . ?
C61 C71 C81 C31 1.3(6) . . . . ?
C41 C31 C81 N11 178.6(4) . . . . ?
C21 C31 C81 N11 -2.3(4) . . . . ?
C41 C31 C81 C71 -3.3(6) . . . . ?
C21 C31 C81 C71 175.8(4) . . . . ?
C171 N21 C101 C111 0.6(5) . . . . ?
Fe1 N21 C101 C111 175.1(3) . . . . ?
C171 N21 C101 P1 177.8(3) . . . . ?
Fe1 N21 C101 P1 -7.8(5) . . . . ?
C191 P1 C101 N21 136.2(3) . . . . ?
C11 P1 C101 N21 13.9(4) . . . . ?
C1 P1 C101 N21 -107.2(4) . . . . ?
C191 P1 C101 C111 -46.9(4) . . . . ?
C11 P1 C101 C111 -169.2(3) . . . . ?
C1 P1 C101 C111 69.6(4) . . . . ?
N21 C101 C111 C121 -0.5(5) . . . . ?
P1 C101 C111 C121 -177.7(3) . . . . ?
N21 C101 C111 C181 179.3(4) . . . . ?
P1 C101 C111 C181 2.0(6) . . . . ?
C101 C111 C121 C131 -179.3(4) . . . . ?
C181 C111 C121 C131 0.9(8) . . . . ?
C101 C111 C121 C171 0.2(4) . . . . ?
C181 C111 C121 C171 -179.6(4) . . . . ?
C171 C121 C131 C141 -0.9(6) . . . . ?
C111 C121 C131 C141 178.6(4) . . . . ?
C121 C131 C141 C151 0.7(7) . . . . ?
C131 C141 C151 C161 0.3(7) . . . . ?
C141 C151 C161 C171 -1.1(7) . . . . ?
C101 N21 C171 C161 179.3(4) . . . . ?
Fe1 N21 C171 C161 4.5(6) . . . . ?
C101 N21 C171 C121 -0.5(4) . . . . ?
Fe1 N21 C171 C121 -175.3(3) . . . . ?
C151 C161 C171 N21 -178.8(4) . . . . ?
C151 C161 C171 C121 1.0(6) . . . . ?
C131 C121 C171 N21 179.8(4) . . . . ?
C111 C121 C171 N21 0.2(5) . . . . ?
C131 C121 C171 C161 0.0(6) . . . . ?
C111 C121 C171 C161 -179.6(4) . . . . ?
C261 N31 C191 C201 0.9(5) . . . . ?
C261 N31 C191 P1 177.9(3) . . . . ?
C101 P1 C191 N31 119.0(3) . . . . ?
C11 P1 C191 N31 -117.3(3) . . . . ?
C1 P1 C191 N31 0.3(4) . . . . ?
C101 P1 C191 C201 -64.4(4) . . . . ?
C11 P1 C191 C201 59.3(4) . . . . ?
C1 P1 C191 C201 176.9(4) . . . . ?
N31 C191 C201 C211 -0.1(5) . . . . ?
P1 C191 C201 C211 -176.9(3) . . . . ?
N31 C191 C201 C271 -179.9(4) . . . . ?
P1 C191 C201 C271 3.3(7) . . . . ?
C191 C201 C211 C221 -179.7(5) . . . . ?
C271 C201 C211 C221 0.1(8) . . . . ?
C191 C201 C211 C261 -0.7(4) . . . . ?
C271 C201 C211 C261 179.1(4) . . . . ?
C201 C211 C221 C231 179.0(5) . . . . ?
C261 C211 C221 C231 0.2(7) . . . . ?
C211 C221 C231 C241 -0.7(7) . . . . ?
C221 C231 C241 C251 1.2(8) . . . . ?
C231 C241 C251 C261 -1.1(7) . . . . ?
C191 N31 C261 C251 179.3(4) . . . . ?
C191 N31 C261 C211 -1.3(5) . . . . ?
C241 C251 C261 N31 179.9(4) . . . . ?
C241 C251 C261 C211 0.5(6) . . . . ?
C201 C211 C261 N31 1.3(5) . . . . ?
C221 C211 C261 N31 -179.5(4) . . . . ?
C201 C211 C261 C251 -179.2(4) . . . . ?
C221 C211 C261 C251 -0.1(6) . . . . ?
C82 N12 C12 C22 0.6(5) . . . . ?
Fe1 N12 C12 C22 166.1(3) . . . . ?
C82 N12 C12 P2 173.8(3) . . . . ?
Fe1 N12 C12 P2 -20.6(5) . . . . ?
C192 P2 C12 N12 143.5(4) . . . . ?
C102 P2 C12 N12 20.3(4) . . . . ?
C2 P2 C12 N12 -100.4(4) . . . . ?
C192 P2 C12 C22 -43.9(4) . . . . ?
C102 P2 C12 C22 -167.2(3) . . . . ?
C2 P2 C12 C22 72.2(4) . . . . ?
N12 C12 C22 C32 -1.6(5) . . . . ?
P2 C12 C22 C32 -174.9(3) . . . . ?
N12 C12 C22 C92 174.9(4) . . . . ?
P2 C12 C22 C92 1.6(7) . . . . ?
C12 C22 C32 C42 179.3(5) . . . . ?
C92 C22 C32 C42 2.5(8) . . . . ?
C12 C22 C32 C82 2.0(5) . . . . ?
C92 C22 C32 C82 -174.8(4) . . . . ?
C22 C32 C42 C52 -175.7(5) . . . . ?
C82 C32 C42 C52 1.5(7) . . . . ?
C32 C42 C52 C62 0.5(7) . . . . ?
C42 C52 C62 C72 -2.0(7) . . . . ?
C52 C62 C72 C82 1.6(7) . . . . ?
C12 N12 C82 C72 -176.7(4) . . . . ?
Fe1 N12 C82 C72 16.6(6) . . . . ?
C12 N12 C82 C32 0.7(4) . . . . ?
Fe1 N12 C82 C32 -165.9(3) . . . . ?
C62 C72 C82 N12 177.6(4) . . . . ?
C62 C72 C82 C32 0.4(6) . . . . ?
C22 C32 C82 N12 -1.7(5) . . . . ?
C42 C32 C82 N12 -179.6(4) . . . . ?
C22 C32 C82 C72 176.0(4) . . . . ?
C42 C32 C82 C72 -1.9(6) . . . . ?
C172 N22 C102 C112 -1.0(4) . . . . ?
Fe1 N22 C102 C112 169.8(3) . . . . ?
C172 N22 C102 P2 177.8(3) . . . . ?
Fe1 N22 C102 P2 -11.5(5) . . . . ?
C192 P2 C102 N22 -126.7(3) . . . . ?
C12 P2 C102 N22 -4.2(4) . . . . ?
C2 P2 C102 N22 115.9(4) . . . . ?
C192 P2 C102 C112 51.9(4) . . . . ?
C12 P2 C102 C112 174.4(3) . . . . ?
C2 P2 C102 C112 -65.5(4) . . . . ?
N22 C102 C112 C122 0.8(5) . . . . ?
P2 C102 C112 C122 -177.9(3) . . . . ?
N22 C102 C112 C182 -177.6(4) . . . . ?
P2 C102 C112 C182 3.6(6) . . . . ?
C102 C112 C122 C172 -0.3(4) . . . . ?
C182 C112 C122 C172 178.2(4) . . . . ?
C102 C112 C122 C132 -179.8(4) . . . . ?
C182 C112 C122 C132 -1.3(7) . . . . ?
C172 C122 C132 C142 0.2(6) . . . . ?
C112 C122 C132 C142 179.7(4) . . . . ?
C122 C132 C142 C152 -0.6(7) . . . . ?
C132 C142 C152 C162 0.7(7) . . . . ?
C142 C152 C162 C172 -0.4(7) . . . . ?
C102 N22 C172 C162 180.0(4) . . . . ?
Fe1 N22 C172 C162 8.6(6) . . . . ?
C102 N22 C172 C122 0.7(4) . . . . ?
Fe1 N22 C172 C122 -170.7(3) . . . . ?
C152 C162 C172 N22 -179.1(4) . . . . ?
C152 C162 C172 C122 0.1(6) . . . . ?
C132 C122 C172 N22 179.3(4) . . . . ?
C112 C122 C172 N22 -0.3(5) . . . . ?
C132 C122 C172 C162 0.0(6) . . . . ?
C112 C122 C172 C162 -179.6(4) . . . . ?
C262 N32 C192 C202 -0.6(6) . . . . ?
C262 N32 C192 P2 178.5(4) . . . . ?
C102 P2 C192 N32 -114.0(4) . . . . ?
C12 P2 C192 N32 122.2(4) . . . . ?
C2 P2 C192 N32 5.0(4) . . . . ?
C102 P2 C192 C202 65.0(5) . . . . ?
C12 P2 C192 C202 -58.8(5) . . . . ?
C2 P2 C192 C202 -176.0(4) . . . . ?
N32 C192 C202 C212 0.8(5) . . . . ?
P2 C192 C202 C212 -178.2(3) . . . . ?
N32 C192 C202 C272 -178.6(4) . . . . ?
P2 C192 C202 C272 2.3(7) . . . . ?
C192 C202 C212 C262 -0.7(5) . . . . ?
C272 C202 C212 C262 178.7(5) . . . . ?
C192 C202 C212 C222 -179.0(5) . . . . ?
C272 C202 C212 C222 0.5(9) . . . . ?
C262 C212 C222 C232 1.9(8) . . . . ?
C202 C212 C222 C232 180.0(5) . . . . ?
C212 C222 C232 C242 -0.5(9) . . . . ?
C222 C232 C242 C252 -2.0(10) . . . . ?
C232 C242 C252 C262 2.9(10) . . . . ?
C192 N32 C262 C252 179.9(6) . . . . ?
C192 N32 C262 C212 0.1(6) . . . . ?
C242 C252 C262 N32 178.8(6) . . . . ?
C242 C252 C262 C212 -1.5(9) . . . . ?
C222 C212 C262 N32 178.9(5) . . . . ?
C202 C212 C262 N32 0.4(6) . . . . ?
C222 C212 C262 C252 -0.9(8) . . . . ?
C202 C212 C262 C252 -179.4(5) . . . . ?
C143 O53 C13 C23 106.4(4) . . . . ?
K1 O53 C13 C23 -130.1(3) . . . . ?
C143 O53 C13 C63 -79.0(5) . . . . ?
K1 O53 C13 C63 44.4(4) . . . . ?
C143 O53 C13 K1 -123.5(3) . . . . ?
O53 C13 C23 C33 174.3(4) . . . . ?
C63 C13 C23 C33 -0.2(7) . . . . ?
K1 C13 C23 C33 111.2(5) . . . . ?
C13 C23 C33 C43 0.0(7) . . . . ?
C23 C33 C43 C53 0.1(7) . . . . ?
C33 C43 C53 C63 -0.1(7) . . . . ?
C73 O13 C63 C53 5.9(6) . . . . ?
K1 O13 C63 C53 130.9(4) . . . . ?
C73 O13 C63 C13 -172.1(4) . . . . ?
K1 O13 C63 C13 -47.0(4) . . . . ?
C43 C53 C63 O13 -178.0(4) . . . . ?
C43 C53 C63 C13 -0.1(7) . . . . ?
C23 C13 C63 O13 178.3(4) . . . . ?
O53 C13 C63 O13 3.8(6) . . . . ?
K1 C13 C63 O13 37.0(3) . . . . ?
C23 C13 C63 C53 0.2(6) . . . . ?
O53 C13 C63 C53 -174.3(4) . . . . ?
K1 C13 C63 C53 -141.1(4) . . . . ?
C63 O13 C73 C83 176.7(4) . . . . ?
K1 O13 C73 C83 55.5(4) . . . . ?
C93 O23 C83 C73 -178.5(4) . . . . ?
K1 O23 C83 C73 48.9(4) . . . . ?
O13 C73 C83 O23 -69.4(5) . . . . ?
C83 O23 C93 C103 -77.2(5) . . . . ?
K1 O23 C93 C103 58.1(4) . . . . ?
C113 O33 C103 C93 167.1(3) . . . . ?
K1 O33 C103 C93 34.9(4) . . . . ?
O23 C93 C103 O33 -62.7(5) . . . . ?
C103 O33 C113 C123 -93.4(4) . . . . ?
K1 O33 C113 C123 41.9(4) . . . . ?
C133 O43 C123 C113 -173.1(3) . . . . ?
K1 O43 C123 C113 58.6(4) . . . . ?
O33 C113 C123 O43 -70.1(5) . . . . ?
C123 O43 C133 C143 -88.9(4) . . . . ?
K1 O43 C133 C143 38.7(4) . . . . ?
C13 O53 C143 C133 -179.6(3) . . . . ?
K1 O53 C143 C133 58.8(3) . . . . ?
O43 C133 C143 O53 -67.4(4) . . . . ?
C144 O54 C14 C24 -3.8(6) . . . . ?
K1 O54 C14 C24 159.7(3) . . . . ?
C144 O54 C14 C64 176.6(4) . . . . ?
K1 O54 C14 C64 -19.8(5) . . . . ?
O54 C14 C24 C34 176.7(4) . . . . ?
C64 C14 C24 C34 -3.8(6) . . . . ?
C14 C24 C34 C44 1.2(7) . . . . ?
C24 C34 C44 C54 0.9(8) . . . . ?
C34 C44 C54 C64 -0.5(8) . . . . ?
C44 C54 C64 O14 175.6(4) . . . . ?
C44 C54 C64 C14 -2.1(7) . . . . ?
C74 O14 C64 C54 55.6(5) . . . . ?
K1 O14 C64 C54 -167.5(3) . . . . ?
C74 O14 C64 C14 -126.6(4) . . . . ?
K1 O14 C64 C14 10.2(5) . . . . ?
O54 C14 C64 C54 -176.2(4) . . . . ?
C24 C14 C64 C54 4.2(6) . . . . ?
O54 C14 C64 O14 6.0(5) . . . . ?
C24 C14 C64 O14 -173.6(4) . . . . ?
C64 O14 C74 C84 85.8(4) . . . . ?
K1 O14 C74 C84 -58.2(4) . . . . ?
C94 O24 C84 C74 175.7(3) . . . . ?
K1 O24 C84 C74 -40.2(4) . . . . ?
O14 C74 C84 O24 68.1(5) . . . . ?
C84 O24 C94 C104 -176.9(4) . . . . ?
K1 O24 C94 C104 39.6(4) . . . . ?
C114 O34 C104 C94 -81.1(5) . . . . ?
K1 O34 C104 C94 53.3(4) . . . . ?
O24 C94 C104 O34 -62.8(5) . . . . ?
C104 O34 C114 C124 167.8(4) . . . . ?
K1 O34 C114 C124 36.6(4) . . . . ?
C134 O44 C124 C114 -75.5(5) . . . . ?
K1 O44 C124 C114 55.9(5) . . . . ?
O34 C114 C124 O44 -63.9(5) . . . . ?
C124 O44 C134 C144 179.0(4) . . . . ?
K1 O44 C134 C144 51.1(5) . . . . ?
C14 O54 C144 C134 -151.6(4) . . . . ?
K1 O54 C144 C134 43.4(4) . . . . ?
O44 C134 C144 O54 -62.8(5) . . . . ?
C145 O55 C15 C25 -11.1(6) . . . . ?
K2 O55 C15 C25 127.4(4) . . . . ?
C145 O55 C15 C65 169.5(4) . . . . ?
K2 O55 C15 C65 -52.1(4) . . . . ?
C145 O55 C15 K2 -138.5(4) . . . . ?
O55 C15 C25 C35 -179.0(4) . . . . ?
C65 C15 C25 C35 0.4(7) . . . . ?
K2 C15 C25 C35 -111.9(5) . . . . ?
C15 C25 C35 C45 0.0(7) . . . . ?
C25 C35 C45 C55 -0.4(8) . . . . ?
C35 C45 C55 C65 0.3(8) . . . . ?
C75 O15 C65 C55 0.9(7) . . . . ?
K2 O15 C65 C55 -130.5(4) . . . . ?
C75 O15 C65 C15 -179.8(4) . . . . ?
K2 O15 C65 C15 48.7(4) . . . . ?
C45 C55 C65 O15 179.4(4) . . . . ?
C45 C55 C65 C15 0.2(7) . . . . ?
O55 C15 C65 O15 -0.3(5) . . . . ?
C25 C15 C65 O15 -179.9(4) . . . . ?
K2 C15 C65 O15 -37.7(3) . . . . ?
O55 C15 C65 C55 179.0(4) . . . . ?
C25 C15 C65 C55 -0.6(6) . . . . ?
K2 C15 C65 C55 141.6(4) . . . . ?
C65 O15 C75 C85 173.1(4) . . . . ?
K2 O15 C75 C85 -59.2(4) . . . . ?
C95 O25 C85 C75 -169.8(4) . . . . ?
K2 O25 C85 C75 -39.8(5) . . . . ?
O15 C75 C85 O25 63.1(5) . . . . ?
C85 O25 C95 C105 79.4(5) . . . . ?
K2 O25 C95 C105 -57.8(5) . . . . ?
C115 O35 C105 C95 -172.0(4) . . . . ?
K2 O35 C105 C95 -32.0(5) . . . . ?
O25 C95 C105 O35 63.0(5) . . . . ?
C105 O35 C115 C125 177.2(3) . . . . ?
K2 O35 C115 C125 36.7(4) . . . . ?
C135 O45 C125 C115 -79.9(5) . . . . ?
K2 O45 C125 C115 55.4(4) . . . . ?
O35 C115 C125 O45 -64.1(5) . . . . ?
C125 O45 C135 C145 168.6(4) . . . . ?
K2 O45 C135 C145 39.1(4) . . . . ?
C15 O55 C145 C135 -167.9(3) . . . . ?
K2 O55 C145 C135 56.9(4) . . . . ?
O45 C135 C145 O55 -60.2(4) . . . . ?
C146 O56 C16 C26 -9.2(7) . . . . ?
K2 O56 C16 C26 131.4(5) . . . . ?
C146 O56 C16 C66 170.9(4) . . . . ?
K2 O56 C16 C66 -48.4(5) . . . . ?
O56 C16 C26 C36 179.3(5) . . . . ?
C66 C16 C26 C36 -0.8(8) . . . . ?
C16 C26 C36 C46 -0.3(8) . . . . ?
C26 C36 C46 C56 0.6(9) . . . . ?
C36 C46 C56 C66 0.2(8) . . . . ?
C46 C56 C66 C16 -1.3(8) . . . . ?
C46 C56 C66 O16 -178.1(5) . . . . ?
O56 C16 C66 C56 -178.5(5) . . . . ?
C26 C16 C66 C56 1.6(8) . . . . ?
O56 C16 C66 O16 -1.4(6) . . . . ?
C26 C16 C66 O16 178.7(4) . . . . ?
C76 O16 C66 C56 -0.7(7) . . . . ?
K2 O16 C66 C56 -134.0(4) . . . . ?
C76 O16 C66 C16 -177.6(4) . . . . ?
K2 O16 C66 C16 49.1(4) . . . . ?
C66 O16 C76 C86 169.3(4) . . . . ?
K2 O16 C76 C86 -59.8(4) . . . . ?
C96 O26 C86 C76 -167.1(4) . . . . ?
K2 O26 C86 C76 -39.5(5) . . . . ?
O16 C76 C86 O26 64.7(5) . . . . ?
C86 O26 C96 C106 75.5(6) . . . . ?
K2 O26 C96 C106 -58.3(5) . . . . ?
C116 O36 C106 C96 -170.6(5) . . . . ?
K2 O36 C106 C96 -33.2(6) . . . . ?
O26 C96 C106 O36 63.6(7) . . . . ?
C106 O36 C116 C126 -177.8(5) . . . . ?
K2 O36 C116 C126 43.1(5) . . . . ?
C136 O46 C126 C116 -76.2(6) . . . . ?
K2 O46 C126 C116 54.9(5) . . . . ?
O36 C116 C126 O46 -70.1(6) . . . . ?
C126 O46 C136 C146 164.5(4) . . . . ?
K2 O46 C136 C146 41.5(5) . . . . ?
C16 O56 C146 C136 -164.8(4) . . . . ?
K2 O56 C146 C136 57.0(4) . . . . ?
O46 C136 C146 O56 -62.4(5) . . . . ?
C68 C18 C28 C38 -0.1(3) . . . . ?
C78 C18 C28 C38 -179.9(3) . . . . ?
C18 C28 C38 C48 0.0(3) . . . . ?
C28 C38 C48 C58 0.0(6) . . . . ?
C38 C48 C58 C68 0.0(8) . . . . ?
C28 C18 C68 C58 0.1(6) . . . . ?
C78 C18 C68 C58 180.0(5) . . . . ?
C48 C58 C68 C18 -0.1(8) . . . . ?
C39 O19 C19 C29 156.9(17) . . . . ?
C19 O19 C39 C49 158(3) . . . . ?
