#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/14/4111455.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_4111455
loop_
_publ_author_name
'Laurent F. Groux'
'Thomas Weiss'
'Dastigiri N. Reddy'
'Preston A. Chase'
'Warren E. Piers'
'Tom Ziegler'
'Masood Parvez'
'Jordi Benet-Buchholz'
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       ' parvez@ucalgary.ca '
_publ_contact_author_fax         ' (403)289-9488 '
_publ_contact_author_phone       ' (403)220-5348 '
_publ_section_title
;
 Insertion of Acrylonitrile into Palladium Methyl Bonds in Neutral and
 Anionic Pd(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1854
_journal_page_last               1869
_journal_paper_doi               10.1021/ja044119+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C44 H64 B F3 K N O7.5'
_chemical_formula_weight         833.87
_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                91.776(5)
_cell_angle_beta                 98.641(5)
_cell_angle_gamma                99.773(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5510(10)
_cell_length_b                   10.112(2)
_cell_length_c                   26.361(5)
_cell_measurement_reflns_used    18589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.42
_cell_volume                     2217.1(7)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18589
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                5871
_reflns_number_total             10103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0441192Bsi20040927_052915.cif
_cod_data_source_block           Compound_ligand-C
_cod_original_formula_sum        'C44 H64 B F3 K N O7.50'
_cod_database_code               4111455
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 0.85774(5) 1.16453(4) 0.109256(17) 0.03721(13) Uani 1 1 d .
B1 B 0.6338(2) 0.8387(2) 0.11225(8) 0.0322(5) Uani 1 1 d .
F1 F 0.79699(12) 0.84798(13) 0.10833(4) 0.0510(3) Uani 1 1 d .
F2 F 0.60599(14) 0.97377(12) 0.11411(5) 0.0554(3) Uani 1 1 d .
F3 F 0.54338(15) 0.77745(13) 0.06613(4) 0.0611(4) Uani 1 1 d .
O1 O 0.42492(13) 0.59810(13) 0.29314(5) 0.0330(3) Uani 1 1 d .
H1 H 0.5007 0.6147 0.3180 0.049 Uiso 1 1 calc R
N1 N 0.70957(16) 0.68898(14) 0.34260(5) 0.0253(3) Uani 1 1 d .
C1 C 0.47587(19) 0.64851(17) 0.25005(7) 0.0237(4) Uani 1 1 d .
C2 C 0.63682(19) 0.71395(17) 0.25223(7) 0.0229(4) Uani 1 1 d .
C3 C 0.68702(19) 0.76826(17) 0.20778(7) 0.0246(4) Uani 1 1 d .
H3 H 0.7961 0.8099 0.2094 0.029 Uiso 1 1 calc R
C4 C 0.58324(19) 0.76359(17) 0.16143(6) 0.0243(4) Uani 1 1 d .
C5 C 0.42541(19) 0.69543(17) 0.16161(7) 0.0246(4) Uani 1 1 d .
H5 H 0.3522 0.6899 0.1304 0.030 Uiso 1 1 calc R
C6 C 0.36704(18) 0.63523(17) 0.20362(6) 0.0231(4) Uani 1 1 d .
C7 C 0.19427(19) 0.55742(18) 0.20002(7) 0.0277(4) Uani 1 1 d .
C8 C 0.1013(2) 0.6274(2) 0.23527(8) 0.0401(5) Uani 1 1 d .
H8A H 0.1003 0.7199 0.2254 0.060 Uiso 1 1 calc R
H8B H 0.1538 0.6284 0.2710 0.060 Uiso 1 1 calc R
H8C H -0.0093 0.5785 0.2319 0.060 Uiso 1 1 calc R
C9 C 0.1958(2) 0.41242(19) 0.21524(8) 0.0372(5) Uani 1 1 d .
H9A H 0.2542 0.4131 0.2502 0.056 Uiso 1 1 calc R
H9B H 0.2491 0.3664 0.1914 0.056 Uiso 1 1 calc R
H9C H 0.0852 0.3651 0.2139 0.056 Uiso 1 1 calc R
C10 C 0.1010(2) 0.5494(2) 0.14526(7) 0.0384(5) Uani 1 1 d .
H10A H 0.0969 0.6404 0.1341 0.058 Uiso 1 1 calc R
H10B H -0.0085 0.5005 0.1447 0.058 Uiso 1 1 calc R
H10C H 0.1551 0.5021 0.1220 0.058 Uiso 1 1 calc R
C11 C 0.7502(2) 0.72831(17) 0.29998(7) 0.0250(4) Uani 1 1 d .
H11 H 0.8587 0.7685 0.2995 0.030 Uiso 1 1 calc R
C12 C 0.82356(19) 0.70147(17) 0.38929(6) 0.0239(4) Uani 1 1 d .
C13 C 0.9273(2) 0.60747(18) 0.39765(7) 0.0280(4) Uani 1 1 d .
C14 C 1.0239(2) 0.61498(19) 0.44551(7) 0.0343(5) Uani 1 1 d .
H14 H 1.0950 0.5527 0.4524 0.041 Uiso 1 1 calc R
C15 C 1.0181(2) 0.7117(2) 0.48322(7) 0.0368(5) Uani 1 1 d .
H15 H 1.0844 0.7147 0.5157 0.044 Uiso 1 1 calc R
C16 C 0.9170(2) 0.80326(19) 0.47397(7) 0.0325(4) Uani 1 1 d .
H16 H 0.9153 0.8697 0.5001 0.039 Uiso 1 1 calc R
C17 C 0.81699(19) 0.80010(17) 0.42695(7) 0.0263(4) Uani 1 1 d .
C18 C 0.9278(2) 0.49792(19) 0.35669(7) 0.0351(5) Uani 1 1 d .
H18 H 0.9198 0.5397 0.3227 0.042 Uiso 1 1 calc R
C19 C 1.0811(3) 0.4362(2) 0.36371(9) 0.0548(6) Uani 1 1 d .
H19A H 1.1749 0.5074 0.3645 0.082 Uiso 1 1 calc R
H19B H 1.0763 0.3709 0.3350 0.082 Uiso 1 1 calc R
H19C H 1.0899 0.3909 0.3961 0.082 Uiso 1 1 calc R
C20 C 0.7796(3) 0.3886(2) 0.35481(9) 0.0539(6) Uani 1 1 d .
H20A H 0.6828 0.4296 0.3503 0.081 Uiso 1 1 calc R
H20B H 0.7867 0.3424 0.3870 0.081 Uiso 1 1 calc R
H20C H 0.7742 0.3238 0.3259 0.081 Uiso 1 1 calc R
C21 C 0.7077(2) 0.90293(19) 0.41531(7) 0.0311(4) Uani 1 1 d .
H21 H 0.6102 0.8572 0.3914 0.037 Uiso 1 1 calc R
C22 C 0.6507(2) 0.9587(2) 0.46224(8) 0.0468(6) Uani 1 1 d .
H22A H 0.5806 1.0235 0.4516 0.070 Uiso 1 1 calc R
H22B H 0.7437 1.0036 0.4867 0.070 Uiso 1 1 calc R
H22C H 0.5909 0.8849 0.4786 0.070 Uiso 1 1 calc R
C23 C 0.7903(2) 1.0188(2) 0.38742(8) 0.0417(5) Uani 1 1 d .
H23A H 0.7181 1.0837 0.3799 0.063 Uiso 1 1 calc R
H23B H 0.8162 0.9836 0.3552 0.063 Uiso 1 1 calc R
H23C H 0.8894 1.0632 0.4093 0.063 Uiso 1 1 calc R
O2 O 0.98607(15) 1.06373(13) 0.20066(5) 0.0376(3) Uani 1 1 d .
O3 O 0.76834(15) 1.23901(13) 0.21021(5) 0.0391(3) Uani 1 1 d .
O4 O 0.65031(14) 1.35277(13) 0.11853(5) 0.0363(3) Uani 1 1 d .
O5 O 0.82232(15) 1.37231(14) 0.03607(5) 0.0387(3) Uani 1 1 d .
O6 O 1.04185(15) 1.19610(14) 0.02926(5) 0.0427(4) Uani 1 1 d .
O7 O 1.17563(15) 1.09794(13) 0.12161(5) 0.0412(4) Uani 1 1 d .
C24 C 0.9402(3) 1.0957(2) 0.24801(8) 0.0431(5) Uani 1 1 d .
H24A H 1.0129 1.1767 0.2651 0.052 Uiso 1 1 calc R
H24B H 0.9473 1.0203 0.2709 0.052 Uiso 1 1 calc R
C25 C 0.7717(2) 1.1210(2) 0.23825(8) 0.0418(5) Uani 1 1 d .
H25A H 0.7007 1.0432 0.2183 0.050 Uiso 1 1 calc R
H25B H 0.7326 1.1332 0.2713 0.050 Uiso 1 1 calc R
C26 C 0.6117(2) 1.2711(2) 0.19959(9) 0.0462(5) Uani 1 1 d .
H26A H 0.5738 1.2916 0.2322 0.055 Uiso 1 1 calc R
H26B H 0.5360 1.1936 0.1811 0.055 Uiso 1 1 calc R
C27 C 0.6166(2) 1.3899(2) 0.16744(8) 0.0426(5) Uani 1 1 d .
H27A H 0.5119 1.4210 0.1637 0.051 Uiso 1 1 calc R
H27B H 0.7008 1.4645 0.1841 0.051 Uiso 1 1 calc R
C28 C 0.6444(2) 1.4576(2) 0.08426(8) 0.0377(5) Uani 1 1 d .
H28A H 0.7309 1.5348 0.0967 0.045 Uiso 1 1 calc R
H28B H 0.5398 1.4884 0.0820 0.045 Uiso 1 1 calc R
C29 C 0.6655(2) 1.4046(2) 0.03255(8) 0.0409(5) Uani 1 1 d .
H29A H 0.5836 1.3234 0.0213 0.049 Uiso 1 1 calc R
H29B H 0.6518 1.4731 0.0070 0.049 Uiso 1 1 calc R
C30 C 0.8506(3) 1.3188(2) -0.01137(8) 0.0481(6) Uani 1 1 d .
H30A H 0.8302 1.3816 -0.0387 0.058 Uiso 1 1 calc R
H30B H 0.7771 1.2321 -0.0212 0.058 Uiso 1 1 calc R
C31 C 1.0208(3) 1.2981(2) -0.00576(8) 0.0494(6) Uani 1 1 d .
H31A H 1.0463 1.2709 -0.0396 0.059 Uiso 1 1 calc R
H31B H 1.0941 1.3829 0.0073 0.059 Uiso 1 1 calc R
C32 C 1.2040(2) 1.1765(3) 0.03900(9) 0.0544(6) Uani 1 1 d .
H32A H 1.2737 1.2591 0.0559 0.065 Uiso 1 1 calc R
H32B H 1.2410 1.1566 0.0062 0.065 Uiso 1 1 calc R
C33 C 1.2148(3) 1.0625(3) 0.07278(9) 0.0572(7) Uani 1 1 d .
H33A H 1.1393 0.9816 0.0570 0.069 Uiso 1 1 calc R
H33B H 1.3250 1.0420 0.0772 0.069 Uiso 1 1 calc R
C34 C 1.1803(2) 0.9916(2) 0.15547(9) 0.0461(6) Uani 1 1 d .
H34A H 1.2876 0.9652 0.1595 0.055 Uiso 1 1 calc R
H34B H 1.0992 0.9125 0.1410 0.055 Uiso 1 1 calc R
C35 C 1.1465(2) 1.0365(2) 0.20628(9) 0.0456(6) Uani 1 1 d .
H35A H 1.1587 0.9656 0.2309 0.055 Uiso 1 1 calc R
H35B H 1.2239 1.1187 0.2199 0.055 Uiso 1 1 calc R
O8 O 0.5958(4) 1.0617(4) 0.01655(15) 0.0851(11) Uani 0.50 1 d P
H8D H 0.5082 0.9932 0.0204 0.102 Uiso 0.50 1 calc PR
H8E H 0.6025 1.0985 -0.0159 0.102 Uiso 0.50 1 calc PR
C36 C 0.3419(3) 0.1611(2) 0.35789(9) 0.0516(6) Uani 1 1 d .
H36 H 0.3643 0.2565 0.3599 0.062 Uiso 1 1 calc R
C37 C 0.2470(3) 0.0940(3) 0.38923(9) 0.0562(6) Uani 1 1 d .
H37 H 0.2023 0.1432 0.4129 0.067 Uiso 1 1 calc R
C38 C 0.2153(3) -0.0432(3) 0.38709(10) 0.0579(7) Uani 1 1 d .
H38 H 0.1493 -0.0887 0.4094 0.070 Uiso 1 1 calc R
C39 C 0.2781(3) -0.1147(3) 0.35307(10) 0.0586(7) Uani 1 1 d .
H39 H 0.2555 -0.2102 0.3515 0.070 Uiso 1 1 calc R
C40 C 0.3737(3) -0.0494(3) 0.32107(9) 0.0604(7) Uani 1 1 d .
H40 H 0.4181 -0.0991 0.2974 0.073 Uiso 1 1 calc R
C41 C 0.4050(2) 0.0893(3) 0.32341(9) 0.0579(7) Uani 1 1 d .
H41 H 0.4704 0.1352 0.3011 0.070 Uiso 1 1 calc R
C42 C 0.5529(3) 0.3948(3) 0.47846(13) 0.0758(8) Uani 1 1 d .
H42 H 0.5902 0.3215 0.4637 0.091 Uiso 1 1 calc R
C43 C 0.5092(3) 0.4937(3) 0.44837(11) 0.0718(8) Uani 1 1 d .
H43 H 0.5151 0.4891 0.4127 0.086 Uiso 1 1 calc R
C44 C 0.4568(3) 0.5994(3) 0.46985(12) 0.0707(8) Uani 1 1 d .
H44 H 0.4269 0.6690 0.4491 0.085 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'
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'
F F 0.0171 0.0103 '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'
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_3
F2 K1 O2 83.77(4) .
F2 K1 O6 126.89(4) .
O2 K1 O6 118.81(4) .
F2 K1 O4 86.87(4) .
O2 K1 O4 116.12(4) .
O6 K1 O4 116.88(4) .
F2 K1 O7 119.66(4) .
O2 K1 O7 59.60(4) .
O6 K1 O7 59.22(4) .
O4 K1 O7 150.47(4) .
F2 K1 O5 118.67(4) .
O2 K1 O5 154.58(4) .
O6 K1 O5 58.92(4) .
O4 K1 O5 58.05(4) .
O7 K1 O5 111.82(4) .
F2 K1 O3 78.44(4) .
O2 K1 O3 58.13(4) .
O6 K1 O3 154.66(4) .
O4 K1 O3 58.06(4) .
O7 K1 O3 111.49(4) .
O5 K1 O3 111.80(4) .
F2 K1 O8 56.52(8) .
O2 K1 O8 136.84(8) .
O6 K1 O8 79.89(8) .
O4 K1 O8 80.85(8) .
O7 K1 O8 123.45(8) .
O5 K1 O8 68.52(8) .
O3 K1 O8 120.49(8) .
F2 K1 F1 44.62(3) .
O2 K1 F1 66.06(3) .
O6 K1 F1 98.26(4) .
O4 K1 F1 131.47(4) .
O7 K1 F1 75.87(4) .
O5 K1 F1 138.02(4) .
O3 K1 F1 102.00(3) .
O8 K1 F1 73.24(8) .
F2 K1 B1 21.25(4) .
O2 K1 B1 74.34(4) .
O6 K1 B1 114.37(5) .
O4 K1 B1 108.11(5) .
O7 K1 B1 98.84(5) .
O5 K1 B1 130.84(5) .
O3 K1 B1 89.70(5) .
O8 K1 B1 62.54(8) .
F1 K1 B1 23.37(4) .
F1 B1 F3 107.99(17) .
F1 B1 F2 105.63(15) .
F3 B1 F2 106.06(16) .
F1 B1 C4 113.80(16) .
F3 B1 C4 112.19(15) .
F2 B1 C4 110.68(16) .
F1 B1 K1 63.15(10) .
F3 B1 K1 118.08(12) .
F2 B1 K1 42.48(8) .
C4 B1 K1 127.74(12) .
B1 F1 K1 93.48(11) .
B1 F2 K1 116.27(10) .
C11 N1 C12 122.08(14) .
O1 C1 C6 119.45(14) .
O1 C1 C2 119.84(14) .
C6 C1 C2 120.71(16) .
C3 C2 C1 119.31(15) .
C3 C2 C11 119.51(15) .
C1 C2 C11 121.16(16) .
C4 C3 C2 122.59(15) .
C3 C4 C5 115.26(16) .
C3 C4 B1 123.05(15) .
C5 C4 B1 121.55(15) .
C6 C5 C4 125.75(15) .
C5 C6 C1 116.29(15) .
C5 C6 C7 122.51(15) .
C1 C6 C7 121.19(15) .
C10 C7 C9 106.88(15) .
C10 C7 C8 107.44(15) .
C9 C7 C8 109.70(15) .
C10 C7 C6 112.02(14) .
C9 C7 C6 110.44(14) .
C8 C7 C6 110.24(14) .
N1 C11 C2 122.67(15) .
C17 C12 C13 122.11(15) .
C17 C12 N1 118.24(14) .
C13 C12 N1 119.39(15) .
C14 C13 C12 117.40(16) .
C14 C13 C18 121.49(16) .
C12 C13 C18 121.05(15) .
C15 C14 C13 121.09(17) .
C16 C15 C14 120.45(17) .
C15 C16 C17 120.97(17) .
C16 C17 C12 117.97(16) .
C16 C17 C21 121.88(16) .
C12 C17 C21 120.11(15) .
C13 C18 C20 109.88(16) .
C13 C18 C19 113.76(15) .
C20 C18 C19 110.44(17) .
C17 C21 C22 114.36(16) .
C17 C21 C23 110.38(15) .
C22 C21 C23 109.60(16) .
C24 O2 C35 112.62(15) .
C24 O2 K1 121.83(11) .
C35 O2 K1 118.99(11) .
C26 O3 C25 112.48(14) .
C26 O3 K1 106.72(11) .
C25 O3 K1 104.17(10) .
C27 O4 C28 112.20(14) .
C27 O4 K1 120.20(11) .
C28 O4 K1 120.26(10) .
C30 O5 C29 112.10(14) .
C30 O5 K1 106.14(11) .
C29 O5 K1 109.67(11) .
C32 O6 C31 111.96(16) .
C32 O6 K1 118.74(12) .
C31 O6 K1 119.46(11) .
C34 O7 C33 111.94(16) .
C34 O7 K1 108.30(10) .
C33 O7 K1 110.19(11) .
O2 C24 C25 108.62(16) .
O3 C25 C24 108.79(16) .
O3 C26 C27 109.08(16) .
O4 C27 C26 108.80(16) .
O4 C28 C29 108.17(16) .
O5 C29 C28 108.68(14) .
O5 C30 C31 108.91(16) .
O6 C31 C30 108.71(17) .
O6 C32 C33 108.95(18) .
O7 C33 C32 109.15(18) .
O7 C34 C35 109.46(16) .
O2 C35 C34 109.28(16) .
C37 C36 C41 119.2(2) .
C36 C37 C38 120.9(2) .
C39 C38 C37 120.0(2) .
C38 C39 C40 120.1(2) .
C39 C40 C41 119.5(2) .
C36 C41 C40 120.2(2) .
C43 C42 C44 120.3(3) 2_666
C42 C43 C44 119.6(3) .
C43 C44 C42 120.1(3) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 F2 2.6570(13) .
K1 O2 2.7903(14) .
K1 O6 2.8099(14) .
K1 O4 2.8420(13) .
K1 O7 2.8839(13) .
K1 O5 2.9189(15) .
K1 O3 2.9860(14) .
K1 O8 3.079(4) .
K1 F1 3.1533(15) .
K1 B1 3.528(2) .
B1 F1 1.402(2) .
B1 F3 1.403(2) .
B1 F2 1.426(3) .
B1 C4 1.601(3) .
O1 C1 1.360(2) .
N1 C11 1.280(2) .
N1 C12 1.438(2) .
C1 C6 1.410(2) .
C1 C2 1.414(2) .
C2 C3 1.404(2) .
C2 C11 1.456(2) .
C3 C4 1.392(2) .
C4 C5 1.408(2) .
C5 C6 1.397(2) .
C6 C7 1.539(2) .
C7 C10 1.533(2) .
C7 C9 1.534(3) .
C7 C8 1.539(2) .
C12 C17 1.399(2) .
C12 C13 1.407(2) .
C13 C14 1.393(2) .
C13 C18 1.524(3) .
C14 C15 1.385(3) .
C15 C16 1.374(3) .
C16 C17 1.392(2) .
C17 C21 1.520(2) .
C18 C20 1.527(3) .
C18 C19 1.534(3) .
C21 C22 1.523(3) .
C21 C23 1.529(3) .
O2 C24 1.408(2) .
O2 C35 1.432(2) .
O3 C26 1.421(2) .
O3 C25 1.426(2) .
O4 C27 1.416(2) .
O4 C28 1.416(2) .
O5 C30 1.417(2) .
O5 C29 1.424(2) .
O6 C32 1.420(2) .
O6 C31 1.422(2) .
O7 C34 1.420(2) .
O7 C33 1.428(2) .
C24 C25 1.491(3) .
C26 C27 1.490(3) .
C28 C29 1.496(3) .
C30 C31 1.491(3) .
C32 C33 1.484(3) .
C34 C35 1.485(3) .
C36 C37 1.360(3) .
C36 C41 1.372(3) .
C37 C38 1.365(3) .
C38 C39 1.361(3) .
C39 C40 1.369(4) .
C40 C41 1.379(4) .
C42 C43 1.362(4) .
C42 C44 1.378(4) 2_666
C43 C44 1.366(4) .
C44 C42 1.378(4) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N1 0.84 1.83 2.5849(17) 149.1
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
F2 K1 B1 F1 -179.77(19) . .
O2 K1 B1 F1 -65.57(10) . .
O6 K1 B1 F1 49.42(11) . .
O4 K1 B1 F1 -178.49(9) . .
O7 K1 B1 F1 -10.71(10) . .
O5 K1 B1 F1 118.47(9) . .
O3 K1 B1 F1 -122.42(10) . .
O8 K1 B1 F1 112.52(13) . .
F2 K1 B1 F3 83.20(17) . .
O2 K1 B1 F3 -162.60(15) . .
O6 K1 B1 F3 -47.61(15) . .
O4 K1 B1 F3 84.48(14) . .
O7 K1 B1 F3 -107.74(14) . .
O5 K1 B1 F3 21.44(17) . .
O3 K1 B1 F3 140.55(14) . .
O8 K1 B1 F3 15.49(15) . .
F1 K1 B1 F3 -97.03(18) . .
O2 K1 B1 F2 114.20(13) . .
O6 K1 B1 F2 -130.81(12) . .
O4 K1 B1 F2 1.28(13) . .
O7 K1 B1 F2 169.06(12) . .
O5 K1 B1 F2 -61.76(14) . .
O3 K1 B1 F2 57.35(12) . .
O8 K1 B1 F2 -67.72(14) . .
F1 K1 B1 F2 179.77(19) . .
F2 K1 B1 C4 -79.39(18) . .
O2 K1 B1 C4 34.81(14) . .
O6 K1 B1 C4 149.79(14) . .
O4 K1 B1 C4 -78.11(15) . .
O7 K1 B1 C4 89.67(15) . .
O5 K1 B1 C4 -141.15(13) . .
O3 K1 B1 C4 -22.04(15) . .
O8 K1 B1 C4 -147.11(18) . .
F1 K1 B1 C4 100.38(18) . .
F3 B1 F1 K1 112.97(14) . .
F2 B1 F1 K1 -0.16(14) . .
C4 B1 F1 K1 -121.77(14) . .
F2 K1 F1 B1 0.12(10) . .
O2 K1 F1 B1 106.42(11) . .
O6 K1 F1 B1 -135.65(10) . .
O4 K1 F1 B1 1.92(11) . .
O7 K1 F1 B1 169.09(11) . .
O5 K1 F1 B1 -83.85(11) . .
O3 K1 F1 B1 59.65(10) . .
O8 K1 F1 B1 -58.88(12) . .
F1 B1 F2 K1 0.22(18) . .
F3 B1 F2 K1 -114.26(12) . .
C4 B1 F2 K1 123.82(12) . .
O2 K1 F2 B1 -62.07(12) . .
O6 K1 F2 B1 59.54(13) . .
O4 K1 F2 B1 -178.78(12) . .
O7 K1 F2 B1 -12.46(14) . .
O5 K1 F2 B1 130.57(12) . .
O3 K1 F2 B1 -120.75(13) . .
O8 K1 F2 B1 100.12(15) . .
F1 K1 F2 B1 -0.13(11) . .
O1 C1 C2 C3 -178.55(15) . .
C6 C1 C2 C3 1.2(2) . .
O1 C1 C2 C11 0.2(2) . .
C6 C1 C2 C11 179.96(15) . .
C1 C2 C3 C4 1.7(3) . .
C11 C2 C3 C4 -177.04(15) . .
C2 C3 C4 C5 -2.5(2) . .
C2 C3 C4 B1 173.20(16) . .
F1 B1 C4 C3 31.6(3) . .
F3 B1 C4 C3 154.60(16) . .
F2 B1 C4 C3 -87.2(2) . .
K1 B1 C4 C3 -42.0(2) . .
F1 B1 C4 C5 -152.92(16) . .
F3 B1 C4 C5 -29.9(2) . .
F2 B1 C4 C5 88.32(19) . .
K1 B1 C4 C5 133.52(14) . .
C3 C4 C5 C6 0.6(3) . .
B1 C4 C5 C6 -175.23(17) . .
C4 C5 C6 C1 2.1(3) . .
C4 C5 C6 C7 -177.41(16) . .
O1 C1 C6 C5 176.80(15) . .
C2 C1 C6 C5 -3.0(2) . .
O1 C1 C6 C7 -3.6(2) . .
C2 C1 C6 C7 176.56(15) . .
C5 C6 C7 C10 2.7(2) . .
C1 C6 C7 C10 -176.78(16) . .
C5 C6 C7 C9 121.76(18) . .
C1 C6 C7 C9 -57.8(2) . .
C5 C6 C7 C8 -116.84(18) . .
C1 C6 C7 C8 63.6(2) . .
C12 N1 C11 C2 178.78(15) . .
C3 C2 C11 N1 175.32(16) . .
C1 C2 C11 N1 -3.4(3) . .
C11 N1 C12 C17 106.59(19) . .
C11 N1 C12 C13 -79.2(2) . .
C17 C12 C13 C14 0.5(3) . .
N1 C12 C13 C14 -173.50(16) . .
C17 C12 C13 C18 177.78(16) . .
N1 C12 C13 C18 3.8(2) . .
C12 C13 C14 C15 -0.2(3) . .
C18 C13 C14 C15 -177.44(18) . .
C13 C14 C15 C16 -0.5(3) . .
C14 C15 C16 C17 0.8(3) . .
C15 C16 C17 C12 -0.5(3) . .
C15 C16 C17 C21 -178.18(18) . .
C13 C12 C17 C16 -0.2(3) . .
N1 C12 C17 C16 173.90(16) . .
C13 C12 C17 C21 177.55(16) . .
N1 C12 C17 C21 -8.4(2) . .
C14 C13 C18 C20 102.0(2) . .
C12 C13 C18 C20 -75.1(2) . .
C14 C13 C18 C19 -22.4(3) . .
C12 C13 C18 C19 160.47(18) . .
C16 C17 C21 C22 -29.6(2) . .
C12 C17 C21 C22 152.77(16) . .
C16 C17 C21 C23 94.5(2) . .
C12 C17 C21 C23 -83.1(2) . .
F2 K1 O2 C24 -78.28(13) . .
O6 K1 O2 C24 152.73(12) . .
O4 K1 O2 C24 5.12(13) . .
O7 K1 O2 C24 151.83(13) . .
O5 K1 O2 C24 75.16(16) . .
O3 K1 O2 C24 1.96(12) . .
O8 K1 O2 C24 -100.19(16) . .
F1 K1 O2 C24 -120.99(13) . .
B1 K1 O2 C24 -97.71(13) . .
F2 K1 O2 C35 132.25(12) . .
O6 K1 O2 C35 3.26(13) . .
O4 K1 O2 C35 -144.34(12) . .
O7 K1 O2 C35 2.36(12) . .
O5 K1 O2 C35 -74.31(16) . .
O3 K1 O2 C35 -147.50(13) . .
O8 K1 O2 C35 110.34(16) . .
F1 K1 O2 C35 89.55(12) . .
B1 K1 O2 C35 112.83(13) . .
F2 K1 O3 C26 -63.13(11) . .
O2 K1 O3 C26 -152.94(12) . .
O6 K1 O3 C26 116.31(13) . .
O4 K1 O3 C26 30.41(11) . .
O7 K1 O3 C26 179.33(11) . .
O5 K1 O3 C26 53.33(12) . .
O8 K1 O3 C26 -23.84(15) . .
F1 K1 O3 C26 -101.30(11) . .
B1 K1 O3 C26 -81.28(12) . .
F2 K1 O3 C25 56.04(11) . .
O2 K1 O3 C25 -33.76(10) . .
O6 K1 O3 C25 -124.51(13) . .
O4 K1 O3 C25 149.58(12) . .
O7 K1 O3 C25 -61.49(11) . .
O5 K1 O3 C25 172.51(10) . .
O8 K1 O3 C25 95.34(14) . .
F1 K1 O3 C25 17.88(11) . .
B1 K1 O3 C25 37.90(11) . .
F2 K1 O4 C27 81.18(13) . .
O2 K1 O4 C27 -0.32(13) . .
O6 K1 O4 C27 -148.56(12) . .
O7 K1 O4 C27 -74.18(15) . .
O5 K1 O4 C27 -151.92(13) . .
O3 K1 O4 C27 2.85(12) . .
O8 K1 O4 C27 137.75(15) . .
F1 K1 O4 C27 79.91(13) . .
B1 K1 O4 C27 80.71(13) . .
F2 K1 O4 C28 -131.09(12) . .
O2 K1 O4 C28 147.42(12) . .
O6 K1 O4 C28 -0.83(13) . .
O7 K1 O4 C28 73.55(15) . .
O5 K1 O4 C28 -4.19(11) . .
O3 K1 O4 C28 150.58(13) . .
O8 K1 O4 C28 -74.51(14) . .
F1 K1 O4 C28 -132.36(11) . .
B1 K1 O4 C28 -131.56(12) . .
F2 K1 O5 C30 -85.20(11) . .
O2 K1 O5 C30 125.24(13) . .
O6 K1 O5 C30 32.79(11) . .
O4 K1 O5 C30 -150.71(12) . .
O7 K1 O5 C30 60.54(12) . .
O3 K1 O5 C30 -173.64(11) . .
O8 K1 O5 C30 -58.18(13) . .
F1 K1 O5 C30 -32.43(13) . .
B1 K1 O5 C30 -63.86(12) . .
F2 K1 O5 C29 36.10(12) . .
O2 K1 O5 C29 -113.47(13) . .
O6 K1 O5 C29 154.09(12) . .
O4 K1 O5 C29 -29.42(10) . .
O7 K1 O5 C29 -178.17(10) . .
O3 K1 O5 C29 -52.35(11) . .
O8 K1 O5 C29 63.11(13) . .
F1 K1 O5 C29 88.86(12) . .
B1 K1 O5 C29 57.43(13) . .
F2 K1 O6 C32 -112.80(14) . .
O2 K1 O6 C32 -7.85(16) . .
O4 K1 O6 C32 139.51(14) . .
O7 K1 O6 C32 -6.95(14) . .
O5 K1 O6 C32 142.84(15) . .
O3 K1 O6 C32 67.88(18) . .
O8 K1 O6 C32 -146.24(16) . .
F1 K1 O6 C32 -75.01(15) . .
B1 K1 O6 C32 -92.74(15) . .
F2 K1 O6 C31 104.11(14) . .
O2 K1 O6 C31 -150.94(13) . .
O4 K1 O6 C31 -3.58(15) . .
O7 K1 O6 C31 -150.04(15) . .
O5 K1 O6 C31 -0.24(13) . .
O3 K1 O6 C31 -75.20(17) . .
O8 K1 O6 C31 70.68(16) . .
F1 K1 O6 C31 141.90(13) . .
B1 K1 O6 C31 124.17(14) . .
F2 K1 O7 C34 -31.52(13) . .
O2 K1 O7 C34 29.86(11) . .
O6 K1 O7 C34 -149.22(13) . .
O4 K1 O7 C34 119.85(13) . .
O5 K1 O7 C34 -176.88(11) . .
O3 K1 O7 C34 57.13(12) . .
O8 K1 O7 C34 -98.89(15) . .
F1 K1 O7 C34 -40.42(11) . .
B1 K1 O7 C34 -36.06(12) . .
F2 K1 O7 C33 91.23(14) . .
O2 K1 O7 C33 152.61(14) . .
O6 K1 O7 C33 -26.47(13) . .
O4 K1 O7 C33 -117.40(14) . .
O5 K1 O7 C33 -54.13(14) . .
O3 K1 O7 C33 179.88(13) . .
O8 K1 O7 C33 23.85(17) . .
F1 K1 O7 C33 82.33(13) . .
B1 K1 O7 C33 86.69(14) . .
C35 O2 C24 C25 -179.49(15) . .
K1 O2 C24 C25 29.29(19) . .
C26 O3 C25 C24 -179.53(16) . .
K1 O3 C25 C24 65.29(16) . .
O2 C24 C25 O3 -66.1(2) . .
C25 O3 C26 C27 -176.38(16) . .
K1 O3 C26 C27 -62.75(17) . .
C28 O4 C27 C26 175.30(15) . .
K1 O4 C27 C26 -34.57(19) . .
O3 C26 C27 O4 67.2(2) . .
C27 O4 C28 C29 -174.55(15) . .
K1 O4 C28 C29 35.34(17) . .
C30 O5 C29 C28 178.87(17) . .
K1 O5 C29 C28 61.24(17) . .
O4 C28 C29 O5 -64.8(2) . .
C29 O5 C30 C31 175.42(17) . .
K1 O5 C30 C31 -64.86(18) . .
C32 O6 C31 C30 -176.42(17) . .
K1 O6 C31 C30 -31.0(2) . .
O5 C30 C31 O6 66.2(2) . .
C31 O6 C32 C33 -176.03(18) . .
K1 O6 C32 C33 38.3(2) . .
C34 O7 C33 C32 178.71(17) . .
K1 O7 C33 C32 58.12(19) . .
O6 C32 C33 O7 -65.0(2) . .
C33 O7 C34 C35 177.25(16) . .
K1 O7 C34 C35 -61.07(16) . .
C24 O2 C35 C34 174.82(16) . .
K1 O2 C35 C34 -33.07(19) . .
O7 C34 C35 O2 64.3(2) . .
C41 C36 C37 C38 0.6(3) . .
C36 C37 C38 C39 -0.4(3) . .
C37 C38 C39 C40 0.2(3) . .
C38 C39 C40 C41 -0.3(3) . .
C37 C36 C41 C40 -0.7(3) . .
C39 C40 C41 C36 0.6(3) . .
C44 C42 C43 C44 0.5(4) 2_666 .
C42 C43 C44 C42 -0.5(4) . 2_666
