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#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111855.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_4111855
loop_
_publ_author_name
'Alireza Haghiri Ilkhechi'
'Jose M. Mercero'
'Iñaki Silanes'
'Michael Bolte'
'Matthias Scheibitz'
'Hans-Wolfram Lerner'
'Jesus M. Ugalde'
'Matthias Wagner'
_publ_section_title
;
 A Joint Experimental and Theoretical Study of Cation-π Interactions:
 Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions
 (Li+, Na+, K+, Rb+, Cs+)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10656
_journal_page_last               10666
_journal_paper_doi               10.1021/ja051544+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C36 H58 B2 Fe K2 N4 O4'
_chemical_formula_weight         766.53
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.159(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0876(19)
_cell_length_b                   14.624(3)
_cell_length_c                   12.7422(18)
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.5
_cell_volume                     2039.7(6)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.1638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1454
_reflns_number_total             3732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0515442Bsi20050324_023528.cif
_cod_data_source_block           wa283
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4111855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.5000 0.5000 0.0542(3) Uani 1 2 d S
K1 K 0.37631(10) 0.41953(7) 0.39440(10) 0.0610(4) Uani 1 1 d .
B1 B 0.2760(4) 0.5014(5) 0.6624(4) 0.0580(15) Uani 1 1 d .
C1 C 0.3345(4) 0.6014(3) 0.6477(4) 0.0721(17) Uani 1 1 d .
H1A H 0.3719 0.6018 0.5831 0.108 Uiso 1 1 calc R
H1B H 0.3968 0.6149 0.7094 0.108 Uiso 1 1 calc R
H1C H 0.2700 0.6478 0.6420 0.108 Uiso 1 1 calc R
C2 C 0.2141(4) 0.4979(5) 0.7659(4) 0.0840(17) Uani 1 1 d .
H2A H 0.2735 0.5167 0.8275 0.126 Uiso 1 1 calc R
H2B H 0.1867 0.4354 0.7768 0.126 Uiso 1 1 calc R
H2C H 0.1438 0.5394 0.7577 0.126 Uiso 1 1 calc R
C11 C 0.1830(4) 0.4702(3) 0.5531(3) 0.0472(12) Uani 1 1 d .
C12 C 0.1635(4) 0.5179(4) 0.4518(4) 0.0661(16) Uani 1 1 d .
H12 H 0.1973 0.5752 0.4368 0.079 Uiso 1 1 calc R
C13 C 0.0822(4) 0.4609(4) 0.3774(4) 0.0726(19) Uani 1 1 d .
H13 H 0.0553 0.4735 0.3043 0.087 Uiso 1 1 calc R
C14 C 0.0518(5) 0.3863(4) 0.4322(5) 0.0795(19) Uani 1 1 d .
H14 H -0.0031 0.3394 0.4037 0.095 Uiso 1 1 calc R
C15 C 0.1130(4) 0.3893(3) 0.5352(4) 0.0634(14) Uani 1 1 d .
H15 H 0.1087 0.3434 0.5871 0.076 Uiso 1 1 calc R
N11 N 0.3828(3) 0.4239(3) 0.6742(3) 0.0533(10) Uani 1 1 d .
N12 N 0.4751(3) 0.4264(3) 0.6160(3) 0.0575(11) Uani 1 1 d .
C16 C 0.5430(4) 0.3523(3) 0.6437(4) 0.0611(14) Uani 1 1 d .
H16 H 0.6141 0.3366 0.6147 0.073 Uiso 1 1 calc R
C17 C 0.4983(5) 0.3020(4) 0.7182(5) 0.0778(18) Uani 1 1 d .
H17 H 0.5303 0.2473 0.7517 0.093 Uiso 1 1 calc R
C18 C 0.3945(5) 0.3499(4) 0.7337(4) 0.0699(15) Uani 1 1 d .
H18 H 0.3399 0.3319 0.7803 0.084 Uiso 1 1 calc R
O31 O 0.3305(3) 0.4192(3) 0.1798(3) 0.0732(10) Uani 1 1 d .
C32 C 0.2598(5) 0.3474(4) 0.1235(5) 0.0832(19) Uani 1 1 d .
H32A H 0.1819 0.3721 0.0853 0.100 Uiso 1 1 calc R
H32B H 0.2409 0.3000 0.1739 0.100 Uiso 1 1 calc R
C33 C 0.3331(8) 0.3073(5) 0.0465(6) 0.120(3) Uani 1 1 d .
H33A H 0.2851 0.3059 -0.0260 0.144 Uiso 1 1 calc R
H33B H 0.3587 0.2441 0.0675 0.144 Uiso 1 1 calc R
C34 C 0.4420(5) 0.3683(5) 0.0502(5) 0.0902(19) Uani 1 1 d .
H34A H 0.5164 0.3385 0.0885 0.108 Uiso 1 1 calc R
H34B H 0.4558 0.3845 -0.0223 0.108 Uiso 1 1 calc R
C35 C 0.4099(5) 0.4514(4) 0.1090(5) 0.0726(17) Uani 1 1 d .
H35A H 0.4843 0.4796 0.1495 0.087 Uiso 1 1 calc R
H35B H 0.3677 0.4972 0.0590 0.087 Uiso 1 1 calc R
O41 O 0.3484(4) 0.2402(2) 0.3756(4) 0.0932(13) Uani 1 1 d .
C42 C 0.2975(5) 0.1965(5) 0.4578(6) 0.097(2) Uani 1 1 d .
H42A H 0.2140 0.1742 0.4307 0.117 Uiso 1 1 calc R
H42B H 0.2934 0.2394 0.5172 0.117 Uiso 1 1 calc R
C43 C 0.3800(5) 0.1186(4) 0.4937(5) 0.091(2) Uani 1 1 d .
H43A H 0.4450 0.1372 0.5523 0.109 Uiso 1 1 calc R
H43B H 0.3339 0.0667 0.5178 0.109 Uiso 1 1 calc R
C44 C 0.4303(6) 0.0949(4) 0.3999(6) 0.105(2) Uani 1 1 d .
H44A H 0.5172 0.0772 0.4191 0.126 Uiso 1 1 calc R
H44B H 0.3848 0.0431 0.3625 0.126 Uiso 1 1 calc R
C45 C 0.4190(8) 0.1749(5) 0.3334(6) 0.133(3) Uani 1 1 d .
H45A H 0.5010 0.2002 0.3295 0.160 Uiso 1 1 calc R
H45B H 0.3799 0.1584 0.2605 0.160 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C12 Fe1 C12 180.0(3) . 3_566
C12 Fe1 C14 69.1(2) . .
C12 Fe1 C14 110.9(2) 3_566 .
C12 Fe1 C14 110.9(2) . 3_566
C12 Fe1 C14 69.1(2) 3_566 3_566
C14 Fe1 C14 179.999(1) . 3_566
C12 Fe1 C13 42.5(2) . .
C12 Fe1 C13 137.5(2) 3_566 .
C14 Fe1 C13 39.8(2) . .
C14 Fe1 C13 140.2(2) 3_566 .
C12 Fe1 C13 137.5(2) . 3_566
C12 Fe1 C13 42.5(2) 3_566 3_566
C14 Fe1 C13 140.2(2) . 3_566
C14 Fe1 C13 39.8(2) 3_566 3_566
C13 Fe1 C13 179.999(1) . 3_566
C12 Fe1 C15 67.8(2) . .
C12 Fe1 C15 112.2(2) 3_566 .
C14 Fe1 C15 39.77(18) . .
C14 Fe1 C15 140.23(18) 3_566 .
C13 Fe1 C15 67.0(2) . .
C13 Fe1 C15 113.0(2) 3_566 .
C12 Fe1 C15 112.2(2) . 3_566
C12 Fe1 C15 67.8(2) 3_566 3_566
C14 Fe1 C15 140.23(18) . 3_566
C14 Fe1 C15 39.77(18) 3_566 3_566
C13 Fe1 C15 113.0(2) . 3_566
C13 Fe1 C15 67.0(2) 3_566 3_566
C15 Fe1 C15 180.000(1) . 3_566
C12 Fe1 C11 138.56(17) . 3_566
C12 Fe1 C11 41.43(17) 3_566 3_566
C14 Fe1 C11 111.46(19) . 3_566
C14 Fe1 C11 68.54(18) 3_566 3_566
C13 Fe1 C11 110.24(17) . 3_566
C13 Fe1 C11 69.76(17) 3_566 3_566
C15 Fe1 C11 140.01(16) . 3_566
C15 Fe1 C11 39.99(16) 3_566 3_566
C12 Fe1 C11 41.44(17) . .
C12 Fe1 C11 138.56(17) 3_566 .
C14 Fe1 C11 68.54(18) . .
C14 Fe1 C11 111.46(19) 3_566 .
C13 Fe1 C11 69.76(17) . .
C13 Fe1 C11 110.24(17) 3_566 .
C15 Fe1 C11 39.99(16) . .
C15 Fe1 C11 140.01(16) 3_566 .
C11 Fe1 C11 180.0 3_566 .
O41 K1 O31 84.63(13) . .
O41 K1 N12 148.43(15) . 3_666
O31 K1 N12 88.33(12) . 3_666
C2 B1 C1 111.1(5) . .
C2 B1 N11 107.8(4) . .
C1 B1 N11 109.9(4) . .
C2 B1 C11 113.4(4) . .
C1 B1 C11 110.9(4) . .
N11 B1 C11 103.4(4) . .
B1 C1 H1A 109.5 . .
B1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
B1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
B1 C2 H2A 109.5 . .
B1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
B1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C15 C11 C12 105.0(4) . .
C15 C11 B1 128.1(5) . .
C12 C11 B1 126.8(5) . .
C15 C11 Fe1 68.9(2) . .
C12 C11 Fe1 67.1(2) . .
B1 C11 Fe1 131.2(3) . .
C15 C11 K1 96.2(3) . .
C12 C11 K1 65.0(2) . .
B1 C11 K1 101.6(3) . .
Fe1 C11 K1 123.37(17) . .
C11 C12 C13 107.0(5) . .
C11 C12 Fe1 71.4(3) . .
C13 C12 Fe1 68.4(3) . .
C11 C12 K1 88.5(3) . .
C13 C12 K1 89.8(3) . .
Fe1 C12 K1 143.4(3) . .
C11 C12 H12 126.5 . .
C13 C12 H12 126.5 . .
Fe1 C12 H12 125.2 . .
K1 C12 H12 91.4 . .
C14 C13 C12 107.5(5) . .
C14 C13 Fe1 69.6(4) . .
C12 C13 Fe1 69.1(3) . .
C14 C13 K1 98.1(3) . .
C12 C13 K1 63.8(2) . .
Fe1 C13 K1 124.6(2) . .
C14 C13 H13 126.2 . .
C12 C13 H13 126.2 . .
Fe1 C13 H13 126.6 . .
K1 C13 H13 104.7 . .
C13 C14 C15 109.6(5) . .
C13 C14 Fe1 70.6(3) . .
C15 C14 Fe1 72.1(3) . .
C13 C14 H14 125.2 . .
C15 C14 H14 125.2 . .
Fe1 C14 H14 123.7 . .
C14 C15 C11 110.8(5) . .
C14 C15 Fe1 68.1(3) . .
C11 C15 Fe1 71.1(3) . .
C14 C15 H15 124.6 . .
C11 C15 H15 124.6 . .
Fe1 C15 H15 127.9 . .
C18 N11 N12 108.9(4) . .
C18 N11 B1 129.0(5) . .
N12 N11 B1 122.1(4) . .
C16 N12 N11 106.1(4) . .
C16 N12 K1 110.7(3) . 3_666
N11 N12 K1 123.2(3) . 3_666
C16 N12 K1 110.1(3) . .
N11 N12 K1 109.6(3) . .
K1 N12 K1 96.71(12) 3_666 .
N12 C16 C17 111.8(5) . .
N12 C16 K1 48.4(2) . 3_666
C17 C16 K1 137.9(4) . 3_666
N12 C16 H16 124.1 . .
C17 C16 H16 124.1 . .
K1 C16 H16 86.0 3_666 .
C16 C17 C18 103.3(5) . .
C16 C17 H17 128.3 . .
C18 C17 H17 128.3 . .
N11 C18 C17 109.9(5) . .
N11 C18 H18 125.0 . .
C17 C18 H18 125.0 . .
C32 O31 C35 105.4(4) . .
C32 O31 K1 120.6(3) . .
C35 O31 K1 126.9(3) . .
O31 C32 C33 107.9(5) . .
O31 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O31 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
C32 C33 C34 105.4(5) . .
C32 C33 H33A 110.7 . .
C34 C33 H33A 110.7 . .
C32 C33 H33B 110.7 . .
C34 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
C35 C34 C33 104.1(5) . .
C35 C34 H34A 110.9 . .
C33 C34 H34A 110.9 . .
C35 C34 H34B 110.9 . .
C33 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
O31 C35 C34 105.5(4) . .
O31 C35 H35A 110.6 . .
C34 C35 H35A 110.6 . .
O31 C35 H35B 110.6 . .
C34 C35 H35B 110.6 . .
H35A C35 H35B 108.8 . .
C45 O41 C42 106.8(5) . .
C45 O41 K1 130.4(4) . .
C42 O41 K1 115.8(4) . .
O41 C42 C43 106.0(5) . .
O41 C42 K1 42.9(3) . .
C43 C42 K1 128.4(4) . .
O41 C42 H42A 110.5 . .
C43 C42 H42A 110.5 . .
K1 C42 H42A 118.6 . .
O41 C42 H42B 110.5 . .
C43 C42 H42B 110.5 . .
K1 C42 H42B 68.3 . .
H42A C42 H42B 108.7 . .
C44 C43 C42 103.2(5) . .
C44 C43 H43A 111.1 . .
C42 C43 H43A 111.1 . .
C44 C43 H43B 111.1 . .
C42 C43 H43B 111.1 . .
H43A C43 H43B 109.1 . .
C45 C44 C43 106.5(6) . .
C45 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
C45 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
O41 C45 C44 109.3(6) . .
O41 C45 H45A 109.8 . .
C44 C45 H45A 109.8 . .
O41 C45 H45B 109.8 . .
C44 C45 H45B 109.8 . .
H45A C45 H45B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C12 2.022(5) .
Fe1 C12 2.022(5) 3_566
Fe1 C14 2.000(6) .
Fe1 C14 2.000(6) 3_566
Fe1 C13 2.012(5) .
Fe1 C13 2.012(5) 3_566
Fe1 C15 2.052(5) .
Fe1 C15 2.052(5) 3_566
Fe1 C11 2.080(4) 3_566
Fe1 C11 2.080(4) .
K1 O41 2.647(4) .
K1 O31 2.700(4) .
K1 N12 2.807(4) 3_666
B1 C2 1.582(7) .
B1 C1 1.622(8) .
B1 N11 1.628(7) .
B1 C11 1.660(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C11 C15 1.413(6) .
C11 C12 1.452(6) .
C12 C13 1.461(7) .
C12 H12 0.9500 .
C13 C14 1.367(7) .
C13 H13 0.9500 .
C14 C15 1.379(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N11 C18 1.316(6) .
N11 N12 1.356(5) .
N12 C16 1.335(5) .
N12 K1 2.807(4) 3_666
C16 C17 1.355(7) .
C16 K1 3.509(5) 3_666
C16 H16 0.9500 .
C17 C18 1.388(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
O31 C32 1.433(5) .
O31 C35 1.436(6) .
C32 C33 1.490(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.497(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.499(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O41 C45 1.396(7) .
O41 C42 1.418(7) .
C42 C43 1.486(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.440(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.438(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
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_4
C2 B1 C11 C15 -52.7(7) . .
C1 B1 C11 C15 -178.5(4) . .
N11 B1 C11 C15 63.8(6) . .
C2 B1 C11 C12 132.4(6) . .
C1 B1 C11 C12 6.6(7) . .
N11 B1 C11 C12 -111.1(5) . .
C2 B1 C11 Fe1 41.9(7) . .
C1 B1 C11 Fe1 -83.9(5) . .
N11 B1 C11 Fe1 158.4(3) . .
C2 B1 C11 K1 -160.2(4) . .
C1 B1 C11 K1 74.0(4) . .
N11 B1 C11 K1 -43.7(4) . .
C12 Fe1 C11 C15 -117.6(4) . .
C12 Fe1 C11 C15 62.4(4) 3_566 .
C14 Fe1 C11 C15 -35.3(3) . .
C14 Fe1 C11 C15 144.7(3) 3_566 .
C13 Fe1 C11 C15 -78.0(3) . .
C13 Fe1 C11 C15 102.0(3) 3_566 .
C15 Fe1 C11 C15 179.999(1) 3_566 .
C11 Fe1 C11 C15 46(11) 3_566 .
C12 Fe1 C11 C12 180.0 3_566 .
C14 Fe1 C11 C12 82.3(4) . .
C14 Fe1 C11 C12 -97.7(4) 3_566 .
C13 Fe1 C11 C12 39.6(3) . .
C13 Fe1 C11 C12 -140.4(3) 3_566 .
C15 Fe1 C11 C12 117.6(4) . .
C15 Fe1 C11 C12 -62.4(4) 3_566 .
C11 Fe1 C11 C12 163(11) 3_566 .
C12 Fe1 C11 B1 119.6(6) . .
C12 Fe1 C11 B1 -60.4(6) 3_566 .
C14 Fe1 C11 B1 -158.1(6) . .
C14 Fe1 C11 B1 21.9(6) 3_566 .
C13 Fe1 C11 B1 159.2(5) . .
C13 Fe1 C11 B1 -20.8(5) 3_566 .
C15 Fe1 C11 B1 -122.8(6) . .
C15 Fe1 C11 B1 57.2(6) 3_566 .
C11 Fe1 C11 B1 -77(11) 3_566 .
C12 Fe1 C11 K1 -34.2(3) . .
C12 Fe1 C11 K1 145.8(3) 3_566 .
C14 Fe1 C11 K1 48.2(3) . .
C14 Fe1 C11 K1 -131.9(3) 3_566 .
C13 Fe1 C11 K1 5.4(2) . .
C13 Fe1 C11 K1 -174.6(2) 3_566 .
C15 Fe1 C11 K1 83.4(3) . .
C15 Fe1 C11 K1 -96.6(3) 3_566 .
C11 Fe1 C11 K1 129(11) 3_566 .
O41 K1 C11 C15 -19.3(3) . .
O31 K1 C11 C15 72.7(3) . .
N12 K1 C11 C15 173.6(3) 3_666 .
O41 K1 C11 C12 -122.9(3) . .
O31 K1 C11 C12 -31.0(4) . .
N12 K1 C11 C12 69.9(3) 3_666 .
O41 K1 C11 B1 111.7(3) . .
O31 K1 C11 B1 -156.3(3) . .
N12 K1 C11 B1 -55.4(3) 3_666 .
O41 K1 C11 Fe1 -88.1(2) . .
O31 K1 C11 Fe1 3.8(3) . .
N12 K1 C11 Fe1 104.8(2) 3_666 .
C15 C11 C12 C13 -0.6(5) . .
B1 C11 C12 C13 175.3(4) . .
Fe1 C11 C12 C13 -59.5(3) . .
K1 C11 C12 C13 89.4(4) . .
C15 C11 C12 Fe1 58.9(3) . .
B1 C11 C12 Fe1 -125.3(4) . .
K1 C11 C12 Fe1 148.8(2) . .
C15 C11 C12 K1 -89.9(3) . .
B1 C11 C12 K1 85.9(5) . .
Fe1 C11 C12 K1 -148.8(2) . .
C12 Fe1 C12 C11 -146.5(14) 3_566 .
C14 Fe1 C12 C11 -80.8(3) . .
C14 Fe1 C12 C11 99.2(3) 3_566 .
C13 Fe1 C12 C11 -117.6(5) . .
C13 Fe1 C12 C11 62.4(5) 3_566 .
C15 Fe1 C12 C11 -37.9(3) . .
C15 Fe1 C12 C11 142.1(3) 3_566 .
C11 Fe1 C12 C11 180.000(1) 3_566 .
C12 Fe1 C12 C13 -28.9(14) 3_566 .
C14 Fe1 C12 C13 36.8(3) . .
C14 Fe1 C12 C13 -143.2(3) 3_566 .
C13 Fe1 C12 C13 180.0 3_566 .
C15 Fe1 C12 C13 79.7(3) . .
C15 Fe1 C12 C13 -100.3(3) 3_566 .
C11 Fe1 C12 C13 -62.4(5) 3_566 .
C11 Fe1 C12 C13 117.6(5) . .
C12 Fe1 C12 K1 -86.3(15) 3_566 .
C14 Fe1 C12 K1 -20.6(4) . .
C14 Fe1 C12 K1 159.4(4) 3_566 .
C13 Fe1 C12 K1 -57.4(4) . .
C13 Fe1 C12 K1 122.6(4) 3_566 .
C15 Fe1 C12 K1 22.3(3) . .
C15 Fe1 C12 K1 -157.8(3) 3_566 .
C11 Fe1 C12 K1 -119.8(4) 3_566 .
C11 Fe1 C12 K1 60.2(4) . .
O41 K1 C12 C11 64.8(3) . .
O31 K1 C12 C11 154.8(3) . .
N12 K1 C12 C11 -115.4(3) 3_666 .
O41 K1 C12 C13 -42.1(4) . .
O31 K1 C12 C13 47.8(4) . .
N12 K1 C12 C13 137.7(3) 3_666 .
O41 K1 C12 Fe1 9.5(4) . .
O31 K1 C12 Fe1 99.4(4) . .
N12 K1 C12 Fe1 -170.7(4) 3_666 .
C11 C12 C13 C14 2.2(6) . .
Fe1 C12 C13 C14 -59.2(4) . .
K1 C12 C13 C14 90.6(4) . .
C11 C12 C13 Fe1 61.4(3) . .
K1 C12 C13 Fe1 149.8(2) . .
C11 C12 C13 K1 -88.4(3) . .
Fe1 C12 C13 K1 -149.8(2) . .
C12 Fe1 C13 C14 119.1(4) . .
C12 Fe1 C13 C14 -60.9(4) 3_566 .
C14 Fe1 C13 C14 179.999(1) 3_566 .
C13 Fe1 C13 C14 123(15) 3_566 .
C15 Fe1 C13 C14 37.3(3) . .
C15 Fe1 C13 C14 -142.7(3) 3_566 .
C11 Fe1 C13 C14 -99.6(3) 3_566 .
C11 Fe1 C13 C14 80.4(3) . .
C12 Fe1 C13 C12 180.0 3_566 .
C14 Fe1 C13 C12 -119.1(4) . .
C14 Fe1 C13 C12 60.9(4) 3_566 .
C13 Fe1 C13 C12 4(15) 3_566 .
C15 Fe1 C13 C12 -81.7(3) . .
C15 Fe1 C13 C12 98.3(3) 3_566 .
C11 Fe1 C13 C12 141.3(3) 3_566 .
C11 Fe1 C13 C12 -38.7(3) . .
C12 Fe1 C13 K1 33.2(3) . .
C12 Fe1 C13 K1 -146.8(3) 3_566 .
C14 Fe1 C13 K1 -85.8(4) . .
C14 Fe1 C13 K1 94.2(4) 3_566 .
C13 Fe1 C13 K1 37(15) 3_566 .
C15 Fe1 C13 K1 -48.5(3) . .
C15 Fe1 C13 K1 131.5(3) 3_566 .
C11 Fe1 C13 K1 174.6(2) 3_566 .
C11 Fe1 C13 K1 -5.4(2) . .
O41 K1 C13 C14 36.7(4) . .
O31 K1 C13 C14 120.9(4) . .
N12 K1 C13 C14 -153.4(4) 3_666 .
O41 K1 C13 C12 142.3(3) . .
O31 K1 C13 C12 -133.5(4) . .
N12 K1 C13 C12 -47.9(4) 3_666 .
O41 K1 C13 Fe1 107.5(3) . .
O31 K1 C13 Fe1 -168.3(3) . .
N12 K1 C13 Fe1 -82.7(4) 3_666 .
C12 C13 C14 C15 -3.0(6) . .
Fe1 C13 C14 C15 -61.9(4) . .
K1 C13 C14 C15 62.1(5) . .
C12 C13 C14 Fe1 58.9(3) . .
K1 C13 C14 Fe1 123.96(18) . .
C12 Fe1 C14 C13 -39.2(3) . .
C12 Fe1 C14 C13 140.8(3) 3_566 .
C14 Fe1 C14 C13 -127(7) 3_566 .
C13 Fe1 C14 C13 180.001(1) 3_566 .
C15 Fe1 C14 C13 -119.2(5) . .
C15 Fe1 C14 C13 60.8(5) 3_566 .
C11 Fe1 C14 C13 96.3(3) 3_566 .
C11 Fe1 C14 C13 -83.8(3) . .
C12 Fe1 C14 C15 80.1(3) . .
C12 Fe1 C14 C15 -99.9(3) 3_566 .
C14 Fe1 C14 C15 -8(7) 3_566 .
C13 Fe1 C14 C15 119.2(5) . .
C13 Fe1 C14 C15 -60.8(5) 3_566 .
C15 Fe1 C14 C15 180.000(2) 3_566 .
C11 Fe1 C14 C15 -144.5(3) 3_566 .
C11 Fe1 C14 C15 35.5(3) . .
C13 C14 C15 C11 2.7(6) . .
Fe1 C14 C15 C11 -58.2(3) . .
C13 C14 C15 Fe1 60.9(4) . .
C12 C11 C15 C14 -1.2(5) . .
B1 C11 C15 C14 -177.0(5) . .
Fe1 C11 C15 C14 56.5(4) . .
K1 C11 C15 C14 -66.9(4) . .
C12 C11 C15 Fe1 -57.7(3) . .
B1 C11 C15 Fe1 126.5(5) . .
K1 C11 C15 Fe1 -123.43(15) . .
C12 Fe1 C15 C14 -83.6(4) . .
C12 Fe1 C15 C14 96.4(4) 3_566 .
C14 Fe1 C15 C14 180.000(2) 3_566 .
C13 Fe1 C15 C14 -37.4(3) . .
C13 Fe1 C15 C14 142.6(3) 3_566 .
C15 Fe1 C15 C14 -173(22) 3_566 .
C11 Fe1 C15 C14 57.2(5) 3_566 .
C11 Fe1 C15 C14 -122.8(5) . .
C12 Fe1 C15 C11 39.3(3) . .
C12 Fe1 C15 C11 -140.7(3) 3_566 .
C14 Fe1 C15 C11 122.8(5) . .
C14 Fe1 C15 C11 -57.2(5) 3_566 .
C13 Fe1 C15 C11 85.5(3) . .
C13 Fe1 C15 C11 -94.5(3) 3_566 .
C15 Fe1 C15 C11 -50(21) 3_566 .
C11 Fe1 C15 C11 180.0 3_566 .
C2 B1 N11 C18 22.5(7) . .
C1 B1 N11 C18 143.7(5) . .
C11 B1 N11 C18 -97.8(6) . .
C2 B1 N11 N12 -160.3(4) . .
C1 B1 N11 N12 -39.1(6) . .
C11 B1 N11 N12 79.3(5) . .
C18 N11 N12 C16 -0.8(5) . .
B1 N11 N12 C16 -178.5(4) . .
C18 N11 N12 K1 -129.7(4) . 3_666
B1 N11 N12 K1 52.7(5) . 3_666
C18 N11 N12 K1 118.0(3) . .
B1 N11 N12 K1 -59.7(5) . .
O41 K1 N12 C16 33.2(3) . .
O31 K1 N12 C16 -70.7(7) . .
N12 K1 N12 C16 -115.0(3) 3_666 .
O41 K1 N12 N11 -83.0(3) . .
O31 K1 N12 N11 173.0(5) . .
N12 K1 N12 N11 128.8(4) 3_666 .
O41 K1 N12 K1 148.19(15) . 3_666
O31 K1 N12 K1 44.3(6) . 3_666
N12 K1 N12 K1 0.0 3_666 3_666
N11 N12 C16 C17 -0.3(6) . .
K1 N12 C16 C17 135.5(4) 3_666 .
K1 N12 C16 C17 -118.7(4) . .
N11 N12 C16 K1 -135.8(4) . 3_666
K1 N12 C16 K1 105.7(3) . 3_666
N12 C16 C17 C18 1.2(7) . .
K1 C16 C17 C18 52.7(7) 3_666 .
N12 N11 C18 C17 1.6(6) . .
B1 N11 C18 C17 179.0(5) . .
C16 C17 C18 N11 -1.7(7) . .
O41 K1 O31 C32 26.0(4) . .
N12 K1 O31 C32 175.2(4) 3_666 .
O41 K1 O31 C35 -120.0(4) . .
N12 K1 O31 C35 29.2(4) 3_666 .
C35 O31 C32 C33 26.8(6) . .
K1 O31 C32 C33 -125.6(5) . .
O31 C32 C33 C34 -7.9(7) . .
C32 C33 C34 C35 -13.0(7) . .
C32 O31 C35 C34 -35.1(5) . .
K1 O31 C35 C34 115.0(4) . .
C33 C34 C35 O31 29.6(6) . .
O31 K1 O41 C45 66.4(5) . .
N12 K1 O41 C45 -11.6(7) 3_666 .
O31 K1 O41 C42 -147.3(4) . .
N12 K1 O41 C42 134.8(4) 3_666 .
C45 O41 C42 C43 24.0(7) . .
K1 O41 C42 C43 -129.8(4) . .
C45 O41 C42 K1 153.8(6) . .
O31 K1 C42 O41 33.4(4) . .
N12 K1 C42 O41 -84.9(6) 3_666 .
O41 K1 C42 C43 70.4(6) . .
O31 K1 C42 C43 103.8(6) . .
N12 K1 C42 C43 -14.6(9) 3_666 .
O41 C42 C43 C44 -28.8(7) . .
K1 C42 C43 C44 -70.6(7) . .
C42 C43 C44 C45 22.6(8) . .
C42 O41 C45 C44 -9.9(8) . .
K1 O41 C45 C44 138.7(5) . .
C43 C44 C45 O41 -8.7(9) . .
