#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178696 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/07/4080749.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_4080749
loop_
_publ_author_name
'Kelly, Michael J.'
'Broomsgrove, Alexander E.J.'
'Morgan, Ian R.'
'Siewert, Inke'
'Fitzpatrick, Philip'
'Smart, Jessica'
'Vidovic, Dragoslav'
'Aldridge, Simon'
_publ_section_title
;
 Syntheses and Anion Binding Capabilities of Bis(diarylboryl) Ferrocenes
 and Related Systems
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2674
_journal_paper_doi               10.1021/om400152x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C68 H88 B2 F4 Fe K2 N2 O12'
_chemical_formula_weight         1357.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.5730(10)
_cell_angle_beta                 75.4720(10)
_cell_angle_gamma                79.9570(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0600(3)
_cell_length_b                   12.3916(2)
_cell_length_c                   14.0340(3)
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1676.62(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30041
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Block'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0640
_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)+(0.0557P)²+2.8877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6248
_reflns_number_total             7649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400152x_si_002.cif
_cod_data_source_block           1b.2CN
_cod_original_cell_volume        1676.62(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080749
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.20802(6) 0.46357(6) 0.87284(5) 0.02514(16) Uani 1 1 d .
C1 C 0.4491(3) 0.0579(3) 0.8491(2) 0.0204(6) Uani 1 1 d .
C2 C 0.4975(3) -0.0648(3) 0.8892(2) 0.0228(6) Uani 1 1 d .
H2 H 0.5690 -0.0973 0.8534 0.027 Uiso 1 1 calc R
C3 C 0.4229(3) -0.1311(3) 0.9905(2) 0.0252(6) Uani 1 1 d .
H3 H 0.4348 -0.2144 1.0329 0.030 Uiso 1 1 calc R
C4 C 0.3273(3) -0.0499(3) 1.0169(2) 0.0236(6) Uani 1 1 d .
H4 H 0.2634 -0.0690 1.0799 0.028 Uiso 1 1 calc R
C5 C 0.3451(3) 0.0654(3) 0.9315(2) 0.0223(6) Uani 1 1 d .
H5 H 0.2953 0.1368 0.9294 0.027 Uiso 1 1 calc R
C6 C 0.4638(3) 0.2842(3) 0.7584(2) 0.0214(6) Uani 1 1 d .
C7 C 0.4102(3) 0.2021(3) 0.6379(2) 0.0207(6) Uani 1 1 d .
C8 C 0.4468(3) 0.3005(3) 0.5379(2) 0.0228(6) Uani 1 1 d .
C9 C 0.3777(3) 0.3440(3) 0.4565(2) 0.0283(7) Uani 1 1 d .
H9 H 0.4028 0.4107 0.3912 0.034 Uiso 1 1 calc R
C10 C 0.2736(3) 0.2891(3) 0.4723(3) 0.0319(7) Uani 1 1 d .
C11 C 0.2343(3) 0.1923(3) 0.5648(3) 0.0296(7) Uani 1 1 d .
H11 H 0.1622 0.1551 0.5725 0.036 Uiso 1 1 calc R
C12 C 0.3018(3) 0.1487(3) 0.6482(2) 0.0243(6) Uani 1 1 d .
C13 C 0.5643(3) 0.3629(3) 0.5122(2) 0.0259(6) Uani 1 1 d .
H13A H 0.5712 0.4289 0.4407 0.039 Uiso 1 1 calc R
H13B H 0.6377 0.3055 0.5133 0.039 Uiso 1 1 calc R
H13C H 0.5600 0.3946 0.5661 0.039 Uiso 1 1 calc R
C14 C 0.2474(3) 0.0430(3) 0.7478(3) 0.0276(6) Uani 1 1 d .
H14A H 0.2053 0.0701 0.8048 0.041 Uiso 1 1 calc R
H14B H 0.3150 -0.0181 0.7725 0.041 Uiso 1 1 calc R
H14C H 0.1869 0.0089 0.7301 0.041 Uiso 1 1 calc R
C15 C 0.6450(3) 0.1312(2) 0.6891(2) 0.0192(5) Uani 1 1 d .
C16 C 0.7478(3) 0.1791(3) 0.6963(2) 0.0210(6) Uani 1 1 d .
C17 C 0.8715(3) 0.1350(3) 0.6690(2) 0.0232(6) Uani 1 1 d .
H17 H 0.9395 0.1663 0.6764 0.028 Uiso 1 1 calc R
C18 C 0.8933(3) 0.0471(3) 0.6317(2) 0.0229(6) Uani 1 1 d .
C19 C 0.7984(3) 0.0004(3) 0.6187(2) 0.0221(6) Uani 1 1 d .
H19 H 0.8164 -0.0593 0.5906 0.027 Uiso 1 1 calc R
C20 C 0.6744(3) 0.0417(2) 0.6471(2) 0.0207(6) Uani 1 1 d .
C21 C 0.7345(3) 0.2829(3) 0.7291(3) 0.0260(6) Uani 1 1 d .
H21A H 0.8165 0.2954 0.7361 0.039 Uiso 1 1 calc R
H21B H 0.6760 0.2648 0.7983 0.039 Uiso 1 1 calc R
H21C H 0.7026 0.3557 0.6742 0.039 Uiso 1 1 calc R
C22 C 0.5769(3) -0.0133(3) 0.6270(3) 0.0262(6) Uani 1 1 d .
H22A H 0.5500 0.0422 0.5599 0.039 Uiso 1 1 calc R
H22B H 0.5047 -0.0288 0.6869 0.039 Uiso 1 1 calc R
H22C H 0.6128 -0.0888 0.6211 0.039 Uiso 1 1 calc R
B1 B 0.4955(3) 0.1653(3) 0.7319(2) 0.0188(6) Uani 1 1 d .
N1 N 0.4253(3) 0.3647(2) 0.7806(2) 0.0282(6) Uani 1 1 d .
F1 F 0.2049(2) 0.3309(2) 0.39238(16) 0.0482(6) Uani 1 1 d .
F2 F 1.01423(17) 0.00376(17) 0.60643(15) 0.0326(4) Uani 1 1 d .
Fe1 Fe 0.5000 0.0000 1.0000 0.01917(15) Uani 1 2 d S
C31 C 0.0173(4) 0.2090(3) 1.0535(3) 0.0395(8) Uani 1 1 d .
H31A H -0.0035 0.1272 1.0708 0.047 Uiso 1 1 calc R
H31B H -0.0612 0.2564 1.0684 0.047 Uiso 1 1 calc R
C32 C 0.1060(4) 0.2033(3) 1.1204(3) 0.0371(8) Uani 1 1 d .
H32A H 0.0688 0.1623 1.1977 0.044 Uiso 1 1 calc R
H32B H 0.1849 0.1570 1.1042 0.044 Uiso 1 1 calc R
C33 C 0.2182(4) 0.3189(3) 1.1579(3) 0.0361(8) Uani 1 1 d .
H33A H 0.2968 0.2727 1.1410 0.043 Uiso 1 1 calc R
H33B H 0.1830 0.2789 1.2358 0.043 Uiso 1 1 calc R
C34 C 0.2448(4) 0.4445(3) 1.1308(3) 0.0362(8) Uani 1 1 d .
H34A H 0.1655 0.4928 1.1418 0.043 Uiso 1 1 calc R
H34B H 0.2983 0.4440 1.1779 0.043 Uiso 1 1 calc R
C35 C 0.3530(3) 0.6074(3) 0.9923(3) 0.0344(7) Uani 1 1 d .
H35A H 0.4226 0.5959 1.0293 0.041 Uiso 1 1 calc R
H35B H 0.2855 0.6606 1.0147 0.041 Uiso 1 1 calc R
C36 C 0.3980(3) 0.6629(3) 0.8738(3) 0.0366(8) Uani 1 1 d .
H36A H 0.4378 0.7375 0.8532 0.044 Uiso 1 1 calc R
H36B H 0.4610 0.6072 0.8506 0.044 Uiso 1 1 calc R
C37 C 0.3264(4) 0.7514(3) 0.7092(3) 0.0394(9) Uani 1 1 d .
H37A H 0.3972 0.7064 0.6796 0.047 Uiso 1 1 calc R
H37B H 0.3525 0.8316 0.6908 0.047 Uiso 1 1 calc R
C38 C 0.2166(4) 0.7638(3) 0.6623(3) 0.0436(9) Uani 1 1 d .
H38A H 0.1435 0.8023 0.6966 0.052 Uiso 1 1 calc R
H38B H 0.2346 0.8146 0.5842 0.052 Uiso 1 1 calc R
C39 C 0.1011(4) 0.6494(4) 0.6226(3) 0.0472(10) Uani 1 1 d .
H39A H 0.1236 0.7055 0.5462 0.057 Uiso 1 1 calc R
H39B H 0.0169 0.6761 0.6535 0.057 Uiso 1 1 calc R
C40 C 0.1014(4) 0.5254(4) 0.6308(3) 0.0495(11) Uani 1 1 d .
H40A H 0.0458 0.5247 0.5857 0.059 Uiso 1 1 calc R
H40B H 0.1872 0.4969 0.6045 0.059 Uiso 1 1 calc R
C41 C 0.0750(3) 0.3253(4) 0.7586(3) 0.0392(9) Uani 1 1 d .
H41A H 0.1654 0.2994 0.7473 0.047 Uiso 1 1 calc R
H41B H 0.0374 0.3128 0.7074 0.047 Uiso 1 1 calc R
C42 C 0.0124(3) 0.2537(3) 0.8719(3) 0.0368(8) Uani 1 1 d .
H42A H -0.0764 0.2843 0.8851 0.044 Uiso 1 1 calc R
H42B H 0.0148 0.1686 0.8841 0.044 Uiso 1 1 calc R
O31 O 0.0766(2) 0.2640(2) 0.94309(19) 0.0308(5) Uani 1 1 d .
O32 O 0.1315(2) 0.32199(19) 1.09741(17) 0.0307(5) Uani 1 1 d .
O33 O 0.3072(2) 0.4949(2) 1.02104(18) 0.0315(5) Uani 1 1 d .
O34 O 0.2935(2) 0.6889(2) 0.82325(18) 0.0315(5) Uani 1 1 d .
O35 O 0.1898(2) 0.6475(2) 0.68011(18) 0.0338(5) Uani 1 1 d .
O36 O 0.0585(2) 0.4479(2) 0.74087(19) 0.0357(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O35 K1 O31 119.77(8) . .
O35 K1 O33 120.41(8) . .
O31 K1 O33 118.12(7) . .
O35 K1 N1 91.41(8) . .
O31 K1 N1 94.04(8) . .
O33 K1 N1 97.59(8) . .
O35 K1 O34 60.52(7) . .
O31 K1 O34 167.28(7) . .
O33 K1 O34 59.90(7) . .
N1 K1 O34 98.68(7) . .
O35 K1 O32 156.12(7) . .
O31 K1 O32 59.24(7) . .
O33 K1 O32 60.16(7) . .
N1 K1 O32 112.42(7) . .
O34 K1 O32 114.70(7) . .
O35 K1 O36 59.98(7) . .
O31 K1 O36 59.81(7) . .
O33 K1 O36 168.30(7) . .
N1 K1 O36 94.07(8) . .
O34 K1 O36 119.21(8) . .
O32 K1 O36 114.19(7) . .
C2 C1 C5 105.0(2) . .
C2 C1 B1 127.9(2) . .
C5 C1 B1 127.0(3) . .
C2 C1 Fe1 67.11(16) . .
C5 C1 Fe1 67.34(16) . .
B1 C1 Fe1 132.3(2) . .
C3 C2 C1 110.0(3) . .
C3 C2 Fe1 69.02(16) . .
C1 C2 Fe1 72.62(16) . .
C3 C2 H2 125.0 . .
C1 C2 H2 125.0 . .
Fe1 C2 H2 124.9 . .
C4 C3 C2 107.5(3) . .
C4 C3 Fe1 69.87(17) . .
C2 C3 Fe1 70.06(17) . .
C4 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
Fe1 C3 H3 125.4 . .
C3 C4 C5 107.3(3) . .
C3 C4 Fe1 69.19(17) . .
C5 C4 Fe1 70.02(17) . .
C3 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
Fe1 C4 H4 126.0 . .
C4 C5 C1 110.0(3) . .
C4 C5 Fe1 69.19(17) . .
C1 C5 Fe1 72.39(17) . .
C4 C5 H5 125.0 . .
C1 C5 H5 125.0 . .
Fe1 C5 H5 125.0 . .
N1 C6 B1 171.0(3) . .
C12 C7 C8 116.0(3) . .
C12 C7 B1 126.8(3) . .
C8 C7 B1 117.1(2) . .
C9 C8 C7 122.0(3) . .
C9 C8 C13 115.6(3) . .
C7 C8 C13 122.4(3) . .
C10 C9 C8 118.8(3) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C9 C10 C11 122.6(3) . .
C9 C10 F1 119.3(3) . .
C11 C10 F1 118.1(3) . .
C10 C11 C12 119.2(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C7 121.3(3) . .
C11 C12 C14 114.4(3) . .
C7 C12 C14 124.3(3) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 116.3(3) . .
C16 C15 B1 125.3(2) . .
C20 C15 B1 118.3(2) . .
C17 C16 C15 121.2(3) . .
C17 C16 C21 115.3(3) . .
C15 C16 C21 123.5(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 122.1(3) . .
C17 C18 F2 119.1(3) . .
C19 C18 F2 118.8(3) . .
C18 C19 C20 119.2(3) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C19 C20 C15 121.5(3) . .
C19 C20 C22 115.0(3) . .
C15 C20 C22 123.4(3) . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C6 B1 C1 102.6(2) . .
C6 B1 C15 116.8(2) . .
C1 B1 C15 107.5(2) . .
C6 B1 C7 100.4(2) . .
C1 B1 C7 117.4(2) . .
C15 B1 C7 112.1(2) . .
C6 N1 K1 142.3(2) . .
C3 Fe1 C3 180.000(1) 2_657 .
C3 Fe1 C4 40.93(12) 2_657 2_657
C3 Fe1 C4 139.07(12) . 2_657
C3 Fe1 C4 139.07(12) 2_657 .
C3 Fe1 C4 40.93(12) . .
C4 Fe1 C4 180.00(17) 2_657 .
C3 Fe1 C2 139.08(12) 2_657 .
C3 Fe1 C2 40.92(12) . .
C4 Fe1 C2 111.54(12) 2_657 .
C4 Fe1 C2 68.46(12) . .
C3 Fe1 C2 40.92(12) 2_657 2_657
C3 Fe1 C2 139.08(12) . 2_657
C4 Fe1 C2 68.46(12) 2_657 2_657
C4 Fe1 C2 111.54(12) . 2_657
C2 Fe1 C2 180.0 . 2_657
C3 Fe1 C5 68.42(12) 2_657 2_657
C3 Fe1 C5 111.58(12) . 2_657
C4 Fe1 C5 40.79(12) 2_657 2_657
C4 Fe1 C5 139.21(12) . 2_657
C2 Fe1 C5 112.42(12) . 2_657
C2 Fe1 C5 67.58(12) 2_657 2_657
C3 Fe1 C5 111.58(12) 2_657 .
C3 Fe1 C5 68.42(12) . .
C4 Fe1 C5 139.21(12) 2_657 .
C4 Fe1 C5 40.79(12) . .
C2 Fe1 C5 67.58(12) . .
C2 Fe1 C5 112.42(12) 2_657 .
C5 Fe1 C5 180.0 2_657 .
C3 Fe1 C1 68.71(11) 2_657 2_657
C3 Fe1 C1 111.29(11) . 2_657
C4 Fe1 C1 68.64(11) 2_657 2_657
C4 Fe1 C1 111.36(11) . 2_657
C2 Fe1 C1 139.73(11) . 2_657
C2 Fe1 C1 40.27(11) 2_657 2_657
C5 Fe1 C1 40.27(11) 2_657 2_657
C5 Fe1 C1 139.73(11) . 2_657
C3 Fe1 C1 111.29(11) 2_657 .
C3 Fe1 C1 68.71(11) . .
C4 Fe1 C1 111.36(11) 2_657 .
C4 Fe1 C1 68.64(11) . .
C2 Fe1 C1 40.27(11) . .
C2 Fe1 C1 139.73(11) 2_657 .
C5 Fe1 C1 139.73(11) 2_657 .
C5 Fe1 C1 40.27(11) . .
C1 Fe1 C1 180.000(1) 2_657 .
O31 C31 C32 107.9(3) . .
O31 C31 H31A 110.1 . .
C32 C31 H31A 110.1 . .
O31 C31 H31B 110.1 . .
C32 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
O32 C32 C31 109.4(3) . .
O32 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
O32 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
O32 C33 C34 109.3(3) . .
O32 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O32 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
O33 C34 C33 108.3(3) . .
O33 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O33 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
O33 C35 C36 109.0(3) . .
O33 C35 H35A 109.9 . .
C36 C35 H35A 109.9 . .
O33 C35 H35B 109.9 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
O34 C36 C35 108.5(3) . .
O34 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
O34 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
O34 C37 C38 108.8(3) . .
O34 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
O34 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
O35 C38 C37 108.5(3) . .
O35 C38 H38A 110.0 . .
C37 C38 H38A 110.0 . .
O35 C38 H38B 110.0 . .
C37 C38 H38B 110.0 . .
H38A C38 H38B 108.4 . .
O35 C39 C40 107.6(3) . .
O35 C39 H39A 110.2 . .
C40 C39 H39A 110.2 . .
O35 C39 H39B 110.2 . .
C40 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
O36 C40 C39 109.1(3) . .
O36 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
O36 C40 H40B 109.9 . .
C39 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
O36 C41 C42 108.4(3) . .
O36 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
O36 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
O31 C42 C41 108.5(3) . .
O31 C42 H42A 110.0 . .
C41 C42 H42A 110.0 . .
O31 C42 H42B 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
C42 O31 C31 113.3(3) . .
C42 O31 K1 118.9(2) . .
C31 O31 K1 119.8(2) . .
C33 O32 C32 110.5(3) . .
C33 O32 K1 112.22(19) . .
C32 O32 K1 113.33(19) . .
C35 O33 C34 112.3(3) . .
C35 O33 K1 118.69(19) . .
C34 O33 K1 117.1(2) . .
C36 O34 C37 112.3(3) . .
C36 O34 K1 106.07(18) . .
C37 O34 K1 109.11(19) . .
C39 O35 C38 113.5(3) . .
C39 O35 K1 120.4(2) . .
C38 O35 K1 118.8(2) . .
C41 O36 C40 112.7(3) . .
C41 O36 K1 103.79(19) . .
C40 O36 K1 109.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O35 2.715(2) .
K1 O31 2.765(2) .
K1 O33 2.769(2) .
K1 N1 2.780(3) .
K1 O34 2.846(2) .
K1 O32 2.856(2) .
K1 O36 2.856(2) .
C1 C2 1.432(4) .
C1 C5 1.434(4) .
C1 B1 1.636(4) .
C1 Fe1 2.114(3) .
C2 C3 1.422(4) .
C2 Fe1 2.040(3) .
C2 H2 0.9500 .
C3 C4 1.421(4) .
C3 Fe1 2.027(3) .
C3 H3 0.9500 .
C4 C5 1.423(4) .
C4 Fe1 2.036(3) .
C4 H4 0.9500 .
C5 Fe1 2.047(3) .
C5 H5 0.9500 .
C6 N1 1.151(4) .
C6 B1 1.630(4) .
C7 C12 1.414(4) .
C7 C8 1.428(4) .
C7 B1 1.673(4) .
C8 C9 1.395(4) .
C8 C13 1.514(4) .
C9 C10 1.361(5) .
C9 H9 0.9500 .
C10 C11 1.368(5) .
C10 F1 1.377(4) .
C11 C12 1.406(4) .
C11 H11 0.9500 .
C12 C14 1.520(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.415(4) .
C15 C20 1.422(4) .
C15 B1 1.658(4) .
C16 C17 1.404(4) .
C16 C21 1.515(4) .
C17 C18 1.361(4) .
C17 H17 0.9500 .
C18 C19 1.367(4) .
C18 F2 1.370(3) .
C19 C20 1.399(4) .
C19 H19 0.9500 .
C20 C22 1.510(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Fe1 C3 2.027(3) 2_657
Fe1 C4 2.036(3) 2_657
Fe1 C2 2.040(3) 2_657
Fe1 C5 2.047(3) 2_657
Fe1 C1 2.114(3) 2_657
C31 O31 1.427(4) .
C31 C32 1.493(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O32 1.428(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O32 1.418(4) .
C33 C34 1.500(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O33 1.424(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O33 1.422(4) .
C35 C36 1.486(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 O34 1.424(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O34 1.427(4) .
C37 C38 1.476(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O35 1.425(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 O35 1.410(4) .
C39 C40 1.490(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O36 1.432(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O36 1.416(5) .
C41 C42 1.499(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O31 1.419(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
