#\#CIF_1.1

data_s22gr52_abs

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum                   'C123 H171 K3 N6'
_chemical_formula_moiety                '3(C41 H57 K N2)'
_chemical_formula_weight                1850.95
_chemical_absolute_configuration        ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P 21 21 21'
_symmetry_space_group_name_Hall         'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                          14.6226(3)
_cell_length_b                          20.6506(2)
_cell_length_c                          35.8717(4)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            10832.0(3)
_cell_formula_units_Z                   4
_cell_measurement_temperature           120(2)
_cell_measurement_reflns_used           20633
_cell_measurement_theta_min             3.915
_cell_measurement_theta_max             73.318

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.225
_exptl_crystal_size_mid                 0.156
_exptl_crystal_size_min                 0.031
_exptl_crystal_density_diffrn           1.135
_exptl_crystal_F_000                    4032
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
-8 7 -1 0.0187
8 -7 1 0.0122
1 8 -19 0.0943
6 10 7 0.0793
-4 -8 -17 0.0583
-2 -1 22 0.0641


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           1.492
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min         0.499
_exptl_absorpt_correction_T_max         1
_shelx_estimated_absorpt_T_min          0.73
_shelx_estimated_absorpt_T_max          0.955

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                          'micro-focus sealed X-ray tube'
_diffrn_source_type                     'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature             120(2)
_diffrn_ambient_environment             N~2~
_diffrn_radiation_wavelength            1.54184
_diffrn_radiation_type                  CuK\a
_diffrn_radiation_monochromator         mirror
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_type                   EosS2
_diffrn_detector_area_resol_mean        8.0856
_diffrn_orient_matrix_type
                                'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11             0.0556618
_diffrn_orient_matrix_ub_12             0.038181
_diffrn_orient_matrix_ub_13             -0.0290859
_diffrn_orient_matrix_ub_21             0.0645397
_diffrn_orient_matrix_ub_22             0.0240522
_diffrn_orient_matrix_ub_23             0.0309797
_diffrn_orient_matrix_ub_31             0.06198
_diffrn_orient_matrix_ub_32             -0.0594004
_diffrn_orient_matrix_ub_33             -0.0061658
_diffrn_measurement_device              'four-circle diffractometer'
_diffrn_measurement_device_type
                                       'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method              'ω scans'
_diffrn_reflns_av_R_equivalents         0.0335
_diffrn_reflns_av_unetI/netI            0.0541
_diffrn_reflns_number                   62067
_diffrn_reflns_limit_h_min              -17
_diffrn_reflns_limit_h_max              18
_diffrn_reflns_limit_k_min              -25
_diffrn_reflns_limit_k_max              23
_diffrn_reflns_limit_l_min              -44
_diffrn_reflns_limit_l_max              39
_diffrn_reflns_theta_min                3.704
_diffrn_reflns_theta_max                73.464
_diffrn_reflns_theta_full               67.684
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        0.994
_diffrn_reflns_Laue_measured_fraction_full
                                        1
_diffrn_reflns_Laue_measured_fraction_max
                                        0.994
_diffrn_reflns_point_group_measured_fraction_full
                                        0.981
_diffrn_reflns_point_group_measured_fraction_max
                                        0.965
_reflns_Friedel_fraction_full           0.959
_reflns_Friedel_fraction_max            0.932
_reflns_Friedel_coverage                0.79
_reflns_number_total                    21083
_reflns_number_gt                       18944
_reflns_threshold_expression            'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_cell_refinement
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction
                                    'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_structure_solution           'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary            direct
_atom_sites_solution_hydrogens          geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number            2018/3
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0798P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_number_reflns                21083
_refine_ls_number_parameters            1196
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0528
_refine_ls_R_factor_gt                  0.0462
_refine_ls_wR_factor_ref                0.1211
_refine_ls_wR_factor_gt                 0.1156
_refine_ls_goodness_of_fit_ref          1.039
_refine_ls_restrained_S_all             1.039
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack          0.201(7)
_refine_diff_density_max                0.349
_refine_diff_density_min                -0.307
_refine_diff_density_rms                0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
K1 K 0.22141(5) 0.07315(3) 0.23571(2) 0.03116(13) Uani 1 1 d . . . . .
N1 N 0.19141(15) 0.18487(10) 0.26956(6) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.22593(16) 0.05873(10) 0.31114(6) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.1911(2) 0.27913(12) 0.31204(8) 0.0293(6) Uani 1 1 d . . . . .
H1A H 0.253669 0.295757 0.314166 0.035 Uiso 1 1 calc R U . . .
H1B H 0.158372 0.286696 0.335474 0.035 Uiso 1 1 calc R U . . .
H1C H 0.159486 0.301508 0.291686 0.035 Uiso 1 1 calc R U . . .
C2 C 0.19396(17) 0.20632(12) 0.30389(7) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.19976(19) 0.16647(12) 0.33592(7) 0.0242(5) Uani 1 1 d . . . . .
H3 H 0.19589 0.188929 0.358979 0.029 Uiso 1 1 calc R U . . .
C4 C 0.21041(18) 0.09846(12) 0.33914(7) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.2040(2) 0.07282(12) 0.37908(7) 0.0265(5) Uani 1 1 d . . . . .
H5A H 0.260979 0.050477 0.385563 0.032 Uiso 1 1 calc R U . . .
H5B H 0.152697 0.0425 0.380994 0.032 Uiso 1 1 calc R U . . .
H5C H 0.194345 0.109078 0.396261 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2339(2) -0.00880(12) 0.31689(6) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.1551(2) -0.04816(13) 0.32099(7) 0.0260(5) Uani 1 1 d . . . . .
C8 C 0.1661(2) -0.11584(13) 0.32225(7) 0.0272(5) Uani 1 1 d . . . . .
H8 H 0.113417 -0.142497 0.324585 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2514(2) -0.14460(12) 0.32019(7) 0.0302(6) Uani 1 1 d . . . . .
H9 H 0.257246 -0.190338 0.321706 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3278(2) -0.10614(13) 0.31592(7) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.3862 -0.126043 0.3142 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3215(2) -0.03809(13) 0.31405(7) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.0600(2) -0.01976(13) 0.32127(8) 0.0286(5) Uani 1 1 d . . . . .
H12 H 0.065837 0.027564 0.326706 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0149(2) -0.02673(17) 0.28284(8) 0.0381(7) Uani 1 1 d . . . . .
H13Q H 0.054672 -0.006672 0.263727 0.046 Uiso 1 1 calc R U . . .
H13R H 0.008543 -0.073263 0.276737 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0790(3) 0.00522(18) 0.28171(10) 0.0466(8) Uani 1 1 d . . . . .
H14E H -0.071945 0.052487 0.285292 0.056 Uiso 1 1 calc R U . . .
H14F H -0.106841 -0.001983 0.256894 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1420(2) -0.02137(17) 0.31148(11) 0.0432(7) Uani 1 1 d . . . . .
H15A H -0.156371 -0.067203 0.305881 0.052 Uiso 1 1 calc R U . . .
H15B H -0.200091 0.003295 0.311363 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0980(2) -0.0167(2) 0.35002(10) 0.0465(8) Uani 1 1 d . . . . .
H16A H -0.138366 -0.037775 0.368592 0.056 Uiso 1 1 calc R U . . .
H16B H -0.091555 0.029401 0.357038 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0041(2) -0.04916(17) 0.35080(8) 0.0378(7) Uani 1 1 d . . . . .
H17A H -0.01116 -0.096126 0.346059 0.045 Uiso 1 1 calc R U . . .
H17B H 0.023412 -0.043739 0.375827 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4063(2) 0.00335(13) 0.30900(7) 0.0276(5) Uani 1 1 d . . . . .
H18 H 0.389922 0.038883 0.291278 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4881(2) -0.03270(14) 0.29221(8) 0.0325(6) Uani 1 1 d . . . . .
H19A H 0.506035 -0.068483 0.309055 0.039 Uiso 1 1 calc R U . . .
H19B H 0.469943 -0.051857 0.268015 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5699(2) 0.01214(15) 0.28627(9) 0.0367(7) Uani 1 1 d . . . . .
H20A H 0.553849 0.045656 0.267658 0.044 Uiso 1 1 calc R U . . .
H20B H 0.621956 -0.013205 0.276331 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5985(2) 0.04501(16) 0.32285(10) 0.0389(7) Uani 1 1 d . . . . .
H21A H 0.621865 0.011984 0.340452 0.047 Uiso 1 1 calc R U . . .
H21B H 0.648416 0.07625 0.317859 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5178(2) 0.08027(15) 0.34031(8) 0.0339(6) Uani 1 1 d . . . . .
H22A H 0.499966 0.116993 0.324125 0.041 Uiso 1 1 calc R U . . .
H22B H 0.536415 0.098106 0.364778 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4352(2) 0.03554(14) 0.34573(8) 0.0307(6) Uani 1 1 d . . . . .
H23A H 0.383306 0.060942 0.35575 0.037 Uiso 1 1 calc R U . . .
H23B H 0.450731 0.001614 0.364172 0.037 Uiso 1 1 calc R U . . .
C24 C 0.18719(19) 0.22866(11) 0.23921(7) 0.0233(5) Uani 1 1 d . . . . .
C25 C 0.10281(19) 0.23633(12) 0.22028(7) 0.0251(5) Uani 1 1 d . . . . .
C26 C 0.1006(2) 0.27452(13) 0.18816(8) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.044244 0.280491 0.175443 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1788(2) 0.30385(13) 0.17447(8) 0.0293(6) Uani 1 1 d . . . . .
H27 H 0.17616 0.329319 0.152444 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2616(2) 0.29575(12) 0.19323(8) 0.0283(5) Uani 1 1 d . . . . .
H28 H 0.31524 0.315895 0.183815 0.034 Uiso 1 1 calc R U . . .
C29 C 0.26678(19) 0.25843(12) 0.22566(7) 0.0254(5) Uani 1 1 d . . . . .
C30 C 0.01737(18) 0.20429(13) 0.23559(7) 0.0262(5) Uani 1 1 d . . . . .
H30 H 0.036369 0.161323 0.245848 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0575(2) 0.19125(15) 0.20672(8) 0.0306(6) Uani 1 1 d . . . . .
H31A H -0.080868 0.232905 0.19692 0.037 Uiso 1 1 calc R U . . .
H31B H -0.031563 0.16643 0.185616 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1363(2) 0.15300(17) 0.22418(8) 0.0369(7) Uani 1 1 d . . . . .
H32A H -0.184145 0.145352 0.205166 0.044 Uiso 1 1 calc R U . . .
H32B H -0.113499 0.110374 0.232733 0.044 Uiso 1 1 calc R U . . .
C33 C -0.1774(2) 0.1894(2) 0.25699(9) 0.0436(8) Uani 1 1 d . . . . .
H33A H -0.225119 0.162253 0.268821 0.052 Uiso 1 1 calc R U . . .
H33B H -0.206866 0.229549 0.247907 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1044(2) 0.20664(18) 0.28600(9) 0.0399(7) Uani 1 1 d . . . . .
H34A H -0.132068 0.233954 0.305678 0.048 Uiso 1 1 calc R U . . .
H34B H -0.081508 0.166493 0.297844 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0245(2) 0.24295(15) 0.26811(8) 0.0346(6) Uani 1 1 d . . . . .
H35A H 0.023153 0.251044 0.287155 0.042 Uiso 1 1 calc R U . . .
H35B H -0.046158 0.28539 0.258801 0.042 Uiso 1 1 calc R U . . .
C36 C 0.35913(19) 0.24825(13) 0.24463(7) 0.0269(5) Uani 1 1 d . . . . .
H36 H 0.347187 0.229106 0.269769 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4172(2) 0.19940(13) 0.22253(8) 0.0290(5) Uani 1 1 d . . . . .
H37A H 0.383674 0.157862 0.22074 0.035 Uiso 1 1 calc R U . . .
H37B H 0.426528 0.215942 0.196907 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5101(2) 0.18748(14) 0.24066(8) 0.0324(6) Uani 1 1 d . . . . .
H38A H 0.546824 0.158539 0.22453 0.039 Uiso 1 1 calc R U . . .
H38B H 0.501183 0.165505 0.264918 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5621(2) 0.25080(15) 0.24680(9) 0.0349(6) Uani 1 1 d . . . . .
H39A H 0.619876 0.241771 0.260186 0.042 Uiso 1 1 calc R U . . .
H39B H 0.577596 0.27022 0.22237 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5049(2) 0.29852(15) 0.26932(9) 0.0382(7) Uani 1 1 d . . . . .
H40A H 0.538623 0.339842 0.271878 0.046 Uiso 1 1 calc R U . . .
H40B H 0.494403 0.28087 0.294624 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4127(2) 0.31119(14) 0.25044(10) 0.0365(6) Uani 1 1 d . . . . .
H41A H 0.423135 0.332261 0.226015 0.044 Uiso 1 1 calc R U . . .
H41B H 0.376218 0.341137 0.266036 0.044 Uiso 1 1 calc R U . . .
K2 K 0.26905(5) -0.08378(3) 0.40285(2) 0.03033(13) Uani 1 1 d . . . . .
N3 N 0.29681(16) -0.19283(10) 0.43973(6) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.26261(16) -0.06268(10) 0.47757(6) 0.0245(4) Uani 1 1 d . . . . .
C51 C 0.3109(2) -0.28218(12) 0.48533(7) 0.0287(6) Uani 1 1 d . . . . .
H51A H 0.251565 -0.302009 0.490981 0.034 Uiso 1 1 calc R U . . .
H51B H 0.350446 -0.284758 0.507319 0.034 Uiso 1 1 calc R U . . .
H51C H 0.339568 -0.305257 0.464525 0.034 Uiso 1 1 calc R U . . .
C52 C 0.29674(18) -0.21104(12) 0.47463(7) 0.0229(5) Uani 1 1 d . . . . .
C53 C 0.28337(19) -0.16912(12) 0.50536(7) 0.0244(5) Uani 1 1 d . . . . .
H53 H 0.285073 -0.189745 0.529018 0.029 Uiso 1 1 calc R U . . .
C54 C 0.26791(19) -0.10169(12) 0.50661(7) 0.0243(5) Uani 1 1 d . . . . .
C55 C 0.2581(2) -0.07470(13) 0.54623(7) 0.0314(6) Uani 1 1 d . . . . .
H55A H 0.302245 -0.039558 0.549934 0.038 Uiso 1 1 calc R U . . .
H55B H 0.269919 -0.109241 0.564337 0.038 Uiso 1 1 calc R U . . .
H55C H 0.195963 -0.058047 0.549747 0.038 Uiso 1 1 calc R U . . .
C56 C 0.2486(2) 0.00460(13) 0.48289(7) 0.0255(5) Uani 1 1 d . . . . .
C57 C 0.1603(2) 0.03037(13) 0.48898(7) 0.0290(6) Uani 1 1 d . . . . .
C58 C 0.1503(2) 0.09827(13) 0.49132(7) 0.0305(6) Uani 1 1 d . . . . .
H58 H 0.091218 0.115982 0.495453 0.037 Uiso 1 1 calc R U . . .
C59 C 0.2238(2) 0.13953(13) 0.48779(8) 0.0333(6) Uani 1 1 d . . . . .
H59 H 0.21538 0.18501 0.489857 0.04 Uiso 1 1 calc R U . . .
C60 C 0.3102(2) 0.11420(13) 0.48117(8) 0.0304(6) Uani 1 1 d . . . . .
H60 H 0.360867 0.142712 0.478727 0.036 Uiso 1 1 calc R U . . .
C61 C 0.3241(2) 0.04704(13) 0.47803(8) 0.0295(6) Uani 1 1 d . . . . .
C62 C 0.0764(2) -0.01174(14) 0.49172(8) 0.0323(6) Uani 1 1 d . . . . .
H62 H 0.096699 -0.057944 0.490682 0.039 Uiso 1 1 calc R U . . .
C63 C 0.0123(3) 0.0002(2) 0.45848(9) 0.0461(8) Uani 1 1 d . . . . .
H63A H -0.005739 0.046415 0.458172 0.055 Uiso 1 1 calc R U . . .
H63B H 0.045748 -0.00893 0.435077 0.055 Uiso 1 1 calc R U . . .
C64 C -0.0740(3) -0.0417(2) 0.45980(10) 0.0529(9) Uani 1 1 d . . . . .
H64A H -0.114916 -0.029259 0.439012 0.063 Uiso 1 1 calc R U . . .
H64B H -0.05677 -0.087654 0.456316 0.063 Uiso 1 1 calc R U . . .
C65 C -0.1248(2) -0.03447(19) 0.49623(10) 0.0454(8) Uani 1 1 d . . . . .
H65A H -0.175982 -0.065825 0.496977 0.054 Uiso 1 1 calc R U . . .
H65B H -0.150952 0.009658 0.497827 0.054 Uiso 1 1 calc R U . . .
C66 C -0.0625(3) -0.0460(2) 0.52938(10) 0.0481(8) Uani 1 1 d . . . . .
H66A H -0.042843 -0.091818 0.529624 0.058 Uiso 1 1 calc R U . . .
H66B H -0.09674 -0.037464 0.552687 0.058 Uiso 1 1 calc R U . . .
C67 C 0.0213(2) -0.00243(17) 0.52793(8) 0.0399(7) Uani 1 1 d . . . . .
H67A H 0.06108 -0.012024 0.549563 0.048 Uiso 1 1 calc R U . . .
H67B H 0.00169 0.043344 0.529832 0.048 Uiso 1 1 calc R U . . .
C68 C 0.4183(2) 0.02032(13) 0.46903(8) 0.0293(6) Uani 1 1 d . . . . .
H68 H 0.40915 -0.018103 0.452479 0.035 Uiso 1 1 calc R U . . .
C69 C 0.4799(2) 0.06780(14) 0.44787(8) 0.0351(6) Uani 1 1 d . . . . .
H69A H 0.490783 0.10652 0.463532 0.042 Uiso 1 1 calc R U . . .
H69B H 0.448461 0.082044 0.42485 0.042 Uiso 1 1 calc R U . . .
C70 C 0.5721(2) 0.03706(17) 0.43755(10) 0.0414(7) Uani 1 1 d . . . . .
H70A H 0.561828 0.00153 0.419504 0.05 Uiso 1 1 calc R U . . .
H70B H 0.611285 0.069959 0.425374 0.05 Uiso 1 1 calc R U . . .
C71 C 0.6213(2) 0.01042(18) 0.47171(11) 0.0438(7) Uani 1 1 d . . . . .
H71A H 0.676846 -0.013148 0.463693 0.053 Uiso 1 1 calc R U . . .
H71B H 0.640579 0.046803 0.487857 0.053 Uiso 1 1 calc R U . . .
C72 C 0.5600(3) -0.03505(17) 0.49383(10) 0.0443(8) Uani 1 1 d . . . . .
H72A H 0.591996 -0.048154 0.516963 0.053 Uiso 1 1 calc R U . . .
H72B H 0.548489 -0.074595 0.478951 0.053 Uiso 1 1 calc R U . . .
C73 C 0.4686(2) -0.00369(16) 0.50398(9) 0.0380(7) Uani 1 1 d . . . . .
H73A H 0.479555 0.033241 0.52101 0.046 Uiso 1 1 calc R U . . .
H73B H 0.429907 -0.035598 0.517212 0.046 Uiso 1 1 calc R U . . .
C74 C 0.30776(19) -0.23837(12) 0.41079(7) 0.0239(5) Uani 1 1 d . . . . .
C75 C 0.2330(2) -0.27548(12) 0.39817(7) 0.0262(5) Uani 1 1 d . . . . .
C76 C 0.2436(2) -0.31431(13) 0.36665(8) 0.0301(6) Uani 1 1 d . . . . .
H76 H 0.193331 -0.339214 0.357936 0.036 Uiso 1 1 calc R U . . .
C77 C 0.3266(2) -0.31718(14) 0.34773(8) 0.0322(6) Uani 1 1 d . . . . .
H77 H 0.332767 -0.343492 0.326147 0.039 Uiso 1 1 calc R U . . .
C78 C 0.3999(2) -0.28155(14) 0.36056(8) 0.0310(6) Uani 1 1 d . . . . .
H78 H 0.456692 -0.284042 0.347752 0.037 Uiso 1 1 calc R U . . .
C79 C 0.3926(2) -0.24192(13) 0.39192(8) 0.0263(5) Uani 1 1 d . . . . .
C80 C 0.1402(2) -0.27011(13) 0.41713(7) 0.0271(5) Uani 1 1 d . . . . .
H80 H 0.151041 -0.256327 0.443482 0.032 Uiso 1 1 calc R U . . .
C81 C 0.0830(2) -0.21714(13) 0.39821(8) 0.0287(5) Uani 1 1 d . . . . .
H81A H 0.116233 -0.175452 0.399685 0.034 Uiso 1 1 calc R U . . .
H81B H 0.075062 -0.228064 0.371537 0.034 Uiso 1 1 calc R U . . .
C82 C -0.0111(2) -0.20946(15) 0.41632(9) 0.0348(6) Uani 1 1 d . . . . .
H82A H -0.003601 -0.193814 0.44223 0.042 Uiso 1 1 calc R U . . .
H82B H -0.046963 -0.176778 0.402397 0.042 Uiso 1 1 calc R U . . .
C83 C -0.0626(2) -0.27356(16) 0.41656(9) 0.0353(6) Uani 1 1 d . . . . .
H83A H -0.074411 -0.287557 0.390603 0.042 Uiso 1 1 calc R U . . .
H83B H -0.122297 -0.26783 0.429161 0.042 Uiso 1 1 calc R U . . .
C84 C -0.0073(2) -0.32531(15) 0.43675(9) 0.0384(7) Uani 1 1 d . . . . .
H84A H -0.041086 -0.366843 0.436273 0.046 Uiso 1 1 calc R U . . .
H84B H 0.001265 -0.312533 0.46312 0.046 Uiso 1 1 calc R U . . .
C85 C 0.0861(2) -0.33421(14) 0.41822(9) 0.0363(6) Uani 1 1 d . . . . .
H85A H 0.077473 -0.350361 0.392479 0.044 Uiso 1 1 calc R U . . .
H85B H 0.121703 -0.367008 0.432185 0.044 Uiso 1 1 calc R U . . .
C86 C 0.4761(2) -0.20757(14) 0.40749(8) 0.0282(5) Uani 1 1 d . . . . .
H86 H 0.453652 -0.171771 0.423889 0.034 Uiso 1 1 calc R U . . .
C87 C 0.5381(3) -0.17721(18) 0.37812(9) 0.0411(7) Uani 1 1 d . . . . .
H87A H 0.502592 -0.145386 0.363417 0.049 Uiso 1 1 calc R U . . .
H87B H 0.559717 -0.211365 0.360866 0.049 Uiso 1 1 calc R U . . .
C88 C 0.6208(2) -0.14335(17) 0.39553(9) 0.0406(7) Uani 1 1 d . . . . .
H88A H 0.660764 -0.126298 0.375527 0.049 Uiso 1 1 calc R U . . .
H88B H 0.599733 -0.10629 0.410789 0.049 Uiso 1 1 calc R U . . .
C89 C 0.6752(2) -0.1899(2) 0.41992(12) 0.0493(9) Uani 1 1 d . . . . .
H89A H 0.726204 -0.166329 0.431964 0.059 Uiso 1 1 calc R U . . .
H89B H 0.70159 -0.224602 0.40422 0.059 Uiso 1 1 calc R U . . .
C90 C 0.6140(3) -0.2200(2) 0.44986(12) 0.0513(9) Uani 1 1 d . . . . .
H90A H 0.59235 -0.185718 0.467035 0.062 Uiso 1 1 calc R U . . .
H90B H 0.649739 -0.251706 0.46455 0.062 Uiso 1 1 calc R U . . .
C91 C 0.5318(2) -0.25381(17) 0.43199(11) 0.0431(8) Uani 1 1 d . . . . .
H91A H 0.55354 -0.290539 0.416641 0.052 Uiso 1 1 calc R U . . .
H91B H 0.491883 -0.271458 0.451851 0.052 Uiso 1 1 calc R U . . .
K3 K 0.22347(5) 0.08646(3) 0.57170(2) 0.03343(14) Uani 1 1 d . . . . .
N5 N 0.18311(16) 0.19657(10) 0.60636(6) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.24015(17) 0.07246(10) 0.64546(6) 0.0254(4) Uani 1 1 d . . . . .
C101 C 0.1825(2) 0.29010(12) 0.64970(8) 0.0275(5) Uani 1 1 d . . . . .
H10A H 0.242123 0.309648 0.654997 0.033 Uiso 1 1 calc R U . . .
H10B H 0.142923 0.294259 0.67163 0.033 Uiso 1 1 calc R U . . .
H10C H 0.154175 0.312331 0.62849 0.033 Uiso 1 1 calc R U . . .
C102 C 0.19516(18) 0.21830(12) 0.64028(7) 0.0229(5) Uani 1 1 d . . . . .
C103 C 0.2217(2) 0.18009(12) 0.67128(7) 0.0251(5) Uani 1 1 d . . . . .
H103 H 0.225288 0.202875 0.694237 0.03 Uiso 1 1 calc R U . . .
C104 C 0.24385(19) 0.11352(12) 0.67353(7) 0.0249(5) Uani 1 1 d . . . . .
C105 C 0.2747(2) 0.09134(13) 0.71230(7) 0.0314(6) Uani 1 1 d . . . . .
H10D H 0.228219 0.062706 0.72305 0.038 Uiso 1 1 calc R U . . .
H10E H 0.282856 0.129199 0.728435 0.038 Uiso 1 1 calc R U . . .
H10F H 0.332773 0.067925 0.710213 0.038 Uiso 1 1 calc R U . . .
C106 C 0.2559(2) 0.00521(12) 0.65037(7) 0.0249(5) Uani 1 1 d . . . . .
C107 C 0.1790(2) -0.03626(13) 0.65045(7) 0.0269(5) Uani 1 1 d . . . . .
C108 C 0.1927(2) -0.10359(13) 0.65090(7) 0.0280(6) Uani 1 1 d . . . . .
H108 H 0.141257 -0.131682 0.650726 0.034 Uiso 1 1 calc R U . . .
C109 C 0.2805(2) -0.12988(12) 0.65160(7) 0.0301(6) Uani 1 1 d . . . . .
H109 H 0.288744 -0.175483 0.652512 0.036 Uiso 1 1 calc R U . . .
C110 C 0.3552(2) -0.08923(13) 0.65095(8) 0.0298(6) Uani 1 1 d . . . . .
H110 H 0.414874 -0.107366 0.651098 0.036 Uiso 1 1 calc R U . . .
C111 C 0.3450(2) -0.02104(13) 0.65008(7) 0.0278(5) Uani 1 1 d . . . . .
C112 C 0.0829(2) -0.00865(13) 0.64962(8) 0.0286(5) Uani 1 1 d . . . . .
H112 H 0.084469 0.030716 0.633397 0.034 Uiso 1 1 calc R U . . .
C113 C 0.0103(2) -0.05442(14) 0.63332(8) 0.0351(6) Uani 1 1 d . . . . .
H11E H 0.028844 -0.067696 0.607905 0.042 Uiso 1 1 calc R U . . .
H11F H 0.00635 -0.093874 0.648921 0.042 Uiso 1 1 calc R U . . .
C114 C -0.0837(2) -0.02197(16) 0.63163(9) 0.0408(7) Uani 1 1 d . . . . .
H11I H -0.080932 0.015657 0.614559 0.049 Uiso 1 1 calc R U . . .
H11J H -0.129 -0.052985 0.621564 0.049 Uiso 1 1 calc R U . . .
C115 C -0.1142(2) 0.00064(18) 0.67020(10) 0.0442(7) Uani 1 1 d . . . . .
H11G H -0.173072 0.024056 0.668072 0.053 Uiso 1 1 calc R U . . .
H11H H -0.123838 -0.037443 0.686498 0.053 Uiso 1 1 calc R U . . .
C116 C -0.0427(2) 0.04509(16) 0.68761(10) 0.0403(7) Uani 1 1 d . . . . .
H11K H -0.061638 0.056236 0.713322 0.048 Uiso 1 1 calc R U . . .
H11L H -0.039263 0.085762 0.673071 0.048 Uiso 1 1 calc R U . . .
C117 C 0.0517(2) 0.01343(14) 0.68864(8) 0.0338(6) Uani 1 1 d . . . . .
H11C H 0.049974 -0.024467 0.705529 0.041 Uiso 1 1 calc R U . . .
H11D H 0.096659 0.044673 0.698756 0.041 Uiso 1 1 calc R U . . .
C118 C 0.4301(2) 0.02040(14) 0.64635(8) 0.0308(6) Uani 1 1 d . . . . .
H118 H 0.411687 0.066785 0.649118 0.037 Uiso 1 1 calc R U . . .
C119 C 0.4733(2) 0.01179(16) 0.60737(8) 0.0371(7) Uani 1 1 d . . . . .
H11A H 0.486648 -0.034681 0.603325 0.044 Uiso 1 1 calc R U . . .
H11B H 0.428557 0.025472 0.588224 0.044 Uiso 1 1 calc R U . . .
C120 C 0.5613(3) 0.05053(19) 0.60227(10) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.587747 0.040847 0.577479 0.058 Uiso 1 1 calc R U . . .
H12B H 0.547076 0.097374 0.603163 0.058 Uiso 1 1 calc R U . . .
C121 C 0.6311(3) 0.0345(2) 0.63236(12) 0.0525(9) Uani 1 1 d . . . . .
H12E H 0.650072 -0.011381 0.629987 0.063 Uiso 1 1 calc R U . . .
H12F H 0.68599 0.061954 0.629129 0.063 Uiso 1 1 calc R U . . .
C122 C 0.5904(3) 0.0458(2) 0.67068(11) 0.0557(10) Uani 1 1 d . . . . .
H12G H 0.575592 0.092288 0.673645 0.067 Uiso 1 1 calc R U . . .
H12H H 0.635843 0.034023 0.689989 0.067 Uiso 1 1 calc R U . . .
C123 C 0.5037(3) 0.00543(19) 0.67610(9) 0.0454(8) Uani 1 1 d . . . . .
H12C H 0.478223 0.014214 0.701159 0.054 Uiso 1 1 calc R U . . .
H12D H 0.519704 -0.041106 0.674882 0.054 Uiso 1 1 calc R U . . .
C124 C 0.17072(19) 0.23871(12) 0.57591(7) 0.0238(5) Uani 1 1 d . . . . .
C125 C 0.08568(19) 0.23864(12) 0.55643(7) 0.0250(5) Uani 1 1 d . . . . .
C126 C 0.0784(2) 0.27324(13) 0.52331(8) 0.0275(5) Uani 1 1 d . . . . .
H126 H 0.022107 0.272712 0.510098 0.033 Uiso 1 1 calc R U . . .
C127 C 0.1514(2) 0.30863(13) 0.50897(8) 0.0304(6) Uani 1 1 d . . . . .
H127 H 0.145214 0.331712 0.486205 0.036 Uiso 1 1 calc R U . . .
C128 C 0.2336(2) 0.30963(12) 0.52857(8) 0.0287(5) Uani 1 1 d . . . . .
H128 H 0.283439 0.334132 0.519105 0.034 Uiso 1 1 calc R U . . .
C129 C 0.2442(2) 0.27547(12) 0.56173(7) 0.0265(5) Uani 1 1 d . . . . .
C130 C 0.00385(19) 0.20469(13) 0.57346(8) 0.0271(5) Uani 1 1 d . . . . .
H130 H 0.026493 0.164296 0.585754 0.033 Uiso 1 1 calc R U . . .
C131 C -0.0708(2) 0.18507(14) 0.54565(8) 0.0309(6) Uani 1 1 d . . . . .
H13G H -0.094685 0.22426 0.533089 0.037 Uiso 1 1 calc R U . . .
H13H H -0.044065 0.156473 0.526365 0.037 Uiso 1 1 calc R U . . .
C132 C -0.1494(2) 0.14982(15) 0.56510(9) 0.0357(6) Uani 1 1 d . . . . .
H13M H -0.126196 0.109568 0.576735 0.043 Uiso 1 1 calc R U . . .
H13N H -0.196429 0.137765 0.54651 0.043 Uiso 1 1 calc R U . . .
C133 C -0.1922(2) 0.19304(18) 0.59499(10) 0.0398(7) Uani 1 1 d . . . . .
H13O H -0.220347 0.231376 0.58304 0.048 Uiso 1 1 calc R U . . .
H13P H -0.24098 0.168826 0.608101 0.048 Uiso 1 1 calc R U . . .
C134 C -0.1203(2) 0.21516(18) 0.62312(9) 0.0403(7) Uani 1 1 d . . . . .
H13K H -0.148441 0.246064 0.640831 0.048 Uiso 1 1 calc R U . . .
H13L H -0.098444 0.177302 0.63752 0.048 Uiso 1 1 calc R U . . .
C135 C -0.0393(2) 0.24750(15) 0.60388(8) 0.0342(6) Uani 1 1 d . . . . .
H13I H 0.007823 0.257982 0.622771 0.041 Uiso 1 1 calc R U . . .
H13J H -0.059852 0.288686 0.592512 0.041 Uiso 1 1 calc R U . . .
C136 C 0.33728(19) 0.27451(14) 0.58062(7) 0.0276(5) Uani 1 1 d . . . . .
H136 H 0.328226 0.257834 0.606528 0.033 Uiso 1 1 calc R U . . .
C137 C 0.4013(2) 0.22729(15) 0.56047(8) 0.0326(6) Uani 1 1 d . . . . .
H13C H 0.373841 0.18347 0.560656 0.039 Uiso 1 1 calc R U . . .
H13D H 0.408237 0.24095 0.534168 0.039 Uiso 1 1 calc R U . . .
C138 C 0.4955(2) 0.22474(17) 0.57896(9) 0.0394(7) Uani 1 1 d . . . . .
H13A H 0.489475 0.206242 0.6043 0.047 Uiso 1 1 calc R U . . .
H13B H 0.536141 0.196046 0.564329 0.047 Uiso 1 1 calc R U . . .
C139 C 0.5378(2) 0.29154(19) 0.58152(9) 0.0442(8) Uani 1 1 d . . . . .
H13E H 0.549242 0.308336 0.556098 0.053 Uiso 1 1 calc R U . . .
H13F H 0.597304 0.2886 0.594587 0.053 Uiso 1 1 calc R U . . .
C140 C 0.4753(3) 0.33831(18) 0.60243(10) 0.0449(8) Uani 1 1 d . . . . .
H14C H 0.503337 0.38196 0.602759 0.054 Uiso 1 1 calc R U . . .
H14D H 0.46822 0.323657 0.628549 0.054 Uiso 1 1 calc R U . . .
C141 C 0.3813(2) 0.34171(15) 0.58371(10) 0.0398(7) Uani 1 1 d . . . . .
H14A H 0.387999 0.360551 0.558476 0.048 Uiso 1 1 calc R U . . .
H14B H 0.340892 0.370502 0.598372 0.048 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 N1 2.644(2) . ?
K1 N2 2.723(2) . ?
K1 C109 3.237(3) 2_554 ?
K1 C24 3.253(2) . ?
K1 C110 3.257(3) 2_554 ?
K1 C108 3.351(3) 2_554 ?
K1 C6 3.373(2) . ?
K1 C111 3.396(3) 2_554 ?
K1 C107 3.472(3) 2_554 ?
K1 C106 3.479(2) 2_554 ?
K1 C105 3.500(3) 2_554 ?
N1 C2 1.309(3) . ?
N1 C24 1.416(3) . ?
N2 C4 1.317(3) . ?
N2 C6 1.414(3) . ?
C1 C2 1.532(3) . ?
C2 C3 1.416(4) . ?
C3 C4 1.418(3) . ?
C4 C5 1.530(3) . ?
C5 K2 3.477(3) . ?
C6 C7 1.417(4) . ?
C6 C11 1.421(4) . ?
C6 K2 3.489(2) . ?
C7 C8 1.407(4) . ?
C7 C12 1.509(4) . ?
C7 K2 3.455(3) . ?
C8 C9 1.384(4) . ?
C8 K2 3.326(3) . ?
C9 C10 1.379(4) . ?
C9 K2 3.230(3) . ?
C10 C11 1.410(4) . ?
C10 K2 3.267(3) . ?
C11 C18 1.518(4) . ?
C11 K2 3.410(3) . ?
C12 C13 1.535(4) . ?
C12 C17 1.539(4) . ?
C13 C14 1.524(5) . ?
C14 C15 1.514(5) . ?
C15 C16 1.528(5) . ?
C16 C17 1.529(5) . ?
C18 C19 1.532(4) . ?
C18 C23 1.535(4) . ?
C19 C20 1.528(4) . ?
C20 C21 1.536(5) . ?
C21 C22 1.522(4) . ?
C22 C23 1.533(4) . ?
C24 C29 1.403(4) . ?
C24 C25 1.417(4) . ?
C25 C26 1.396(4) . ?
C25 C30 1.517(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.398(4) . ?
C29 C36 1.527(4) . ?
C30 C31 1.531(4) . ?
C30 C35 1.540(4) . ?
C31 C32 1.531(4) . ?
C32 C33 1.520(5) . ?
C33 C34 1.533(5) . ?
C34 C35 1.530(4) . ?
C36 C41 1.532(4) . ?
C36 C37 1.538(4) . ?
C37 C38 1.526(4) . ?
C38 C39 1.528(4) . ?
C39 C40 1.524(4) . ?
C40 C41 1.531(4) . ?
K2 N3 2.643(2) . ?
K2 N4 2.717(2) . ?
K2 C74 3.255(2) . ?
K2 C56 3.415(2) . ?
N3 C52 1.307(3) . ?
N3 C74 1.410(3) . ?
N4 C54 1.319(3) . ?
N4 C56 1.417(3) . ?
C51 C52 1.532(3) . ?
C52 C53 1.415(4) . ?
C53 C54 1.411(3) . ?
C54 C55 1.533(3) . ?
C55 K3 3.488(3) . ?
C56 C57 1.414(4) . ?
C56 C61 1.420(4) . ?
C57 C58 1.412(4) . ?
C57 C62 1.507(4) . ?
C57 K3 3.316(3) . ?
C58 C59 1.377(5) . ?
C58 K3 3.085(3) . ?
C59 C60 1.389(5) . ?
C59 K3 3.203(3) . ?
C60 C61 1.406(4) . ?
C60 K3 3.533(3) . ?
C61 C68 1.519(4) . ?
C62 C63 1.536(4) . ?
C62 C67 1.541(4) . ?
C63 C64 1.530(5) . ?
C64 C65 1.511(5) . ?
C65 C66 1.516(5) . ?
C66 C67 1.521(5) . ?
C68 C69 1.533(4) . ?
C68 C73 1.536(4) . ?
C69 C70 1.536(5) . ?
C70 C71 1.523(5) . ?
C71 C72 1.521(5) . ?
C72 C73 1.529(5) . ?
C74 C75 1.410(4) . ?
C74 C79 1.415(4) . ?
C75 C76 1.395(4) . ?
C75 C80 1.522(4) . ?
C76 C77 1.392(4) . ?
C77 C78 1.379(4) . ?
C78 C79 1.395(4) . ?
C79 C86 1.518(4) . ?
C80 C81 1.535(4) . ?
C80 C85 1.542(4) . ?
C81 C82 1.530(4) . ?
C82 C83 1.523(4) . ?
C83 C84 1.524(5) . ?
C84 C85 1.530(4) . ?
C86 C87 1.525(4) . ?
C86 C91 1.532(4) . ?
C87 C88 1.530(4) . ?
C88 C89 1.523(5) . ?
C89 C90 1.529(6) . ?
C90 C91 1.532(5) . ?
K3 N5 2.658(2) . ?
K3 N6 2.673(2) . ?
K3 C124 3.241(2) . ?
K3 C106 3.317(2) . ?
N5 C102 1.309(4) . ?
N5 C124 1.408(3) . ?
N6 C104 1.318(4) . ?
N6 C106 1.419(3) . ?
C101 C102 1.532(3) . ?
C102 C103 1.418(4) . ?
C103 C104 1.414(3) . ?
C104 C105 1.532(3) . ?
C106 C111 1.411(4) . ?
C106 C107 1.414(4) . ?
C107 C108 1.405(4) . ?
C107 C112 1.517(4) . ?
C108 C109 1.394(4) . ?
C109 C110 1.378(4) . ?
C110 C111 1.416(4) . ?
C111 C118 1.516(4) . ?
C112 C113 1.537(4) . ?
C112 C117 1.541(4) . ?
C113 C114 1.530(5) . ?
C114 C115 1.527(5) . ?
C115 C116 1.525(5) . ?
C116 C117 1.528(4) . ?
C118 C119 1.545(4) . ?
C118 C123 1.547(4) . ?
C119 C120 1.526(5) . ?
C120 C121 1.522(5) . ?
C121 C122 1.516(6) . ?
C122 C123 1.530(5) . ?
C124 C129 1.410(4) . ?
C124 C125 1.426(4) . ?
C125 C126 1.391(4) . ?
C125 C130 1.515(4) . ?
C126 C127 1.392(4) . ?
C127 C128 1.393(4) . ?
C128 C129 1.392(4) . ?
C129 C136 1.521(4) . ?
C130 C131 1.533(4) . ?
C130 C135 1.539(4) . ?
C131 C132 1.529(4) . ?
C132 C133 1.529(5) . ?
C133 C134 1.527(5) . ?
C134 C135 1.526(4) . ?
C136 C137 1.533(4) . ?
C136 C141 1.534(4) . ?
C137 C138 1.529(4) . ?
C138 C139 1.515(5) . ?
C139 C140 1.526(5) . ?
C140 C141 1.531(5) . ?

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
N1 K1 N2 69.09(7) . . ?
N1 K1 C109 96.36(7) . 2_554 ?
N2 K1 C109 165.04(7) . 2_554 ?
N1 K1 C24 25.19(7) . . ?
N2 K1 C24 94.21(6) . . ?
C109 K1 C24 71.18(7) 2_554 . ?
N1 K1 C110 106.42(7) . 2_554 ?
N2 K1 C110 161.28(8) . 2_554 ?
C109 K1 C110 24.49(8) 2_554 2_554 ?
C24 K1 C110 83.25(7) . 2_554 ?
N1 K1 C108 108.39(7) . 2_554 ?
N2 K1 C108 156.01(8) . 2_554 ?
C109 K1 C108 24.35(8) 2_554 2_554 ?
C24 K1 C108 84.70(7) . 2_554 ?
C110 K1 C108 42.45(7) 2_554 2_554 ?
N1 K1 C6 92.89(6) . . ?
N2 K1 C6 23.92(6) . . ?
C109 K1 C6 170.69(7) 2_554 . ?
C24 K1 C6 118.06(6) . . ?
C110 K1 C6 151.12(7) 2_554 . ?
C108 K1 C6 149.06(7) 2_554 . ?
N1 K1 C111 130.12(7) . 2_554 ?
N2 K1 C111 150.57(7) . 2_554 ?
C109 K1 C111 43.05(7) 2_554 2_554 ?
C24 K1 C111 107.68(7) . 2_554 ?
C110 K1 C111 24.47(6) 2_554 2_554 ?
C108 K1 C111 49.12(7) 2_554 2_554 ?
C6 K1 C111 129.58(6) . 2_554 ?
N1 K1 C107 131.73(7) . 2_554 ?
N2 K1 C107 147.26(7) . 2_554 ?
C109 K1 C107 42.43(7) 2_554 2_554 ?
C24 K1 C107 108.37(7) . 2_554 ?
C110 K1 C107 49.02(7) 2_554 2_554 ?
C108 K1 C107 23.67(6) 2_554 2_554 ?
C6 K1 C107 128.88(7) . 2_554 ?
C111 K1 C107 41.74(7) 2_554 2_554 ?
N1 K1 C106 145.68(6) . 2_554 ?
N2 K1 C106 145.22(6) . 2_554 ?
C109 K1 C106 49.37(6) 2_554 2_554 ?
C24 K1 C106 120.53(6) . 2_554 ?
C110 K1 C106 42.15(7) 2_554 2_554 ?
C108 K1 C106 41.62(6) 2_554 2_554 ?
C6 K1 C106 121.41(6) . 2_554 ?
C111 K1 C106 23.65(7) 2_554 2_554 ?
C107 K1 C106 23.47(7) 2_554 2_554 ?
N1 K1 C105 163.73(7) . 2_554 ?
N2 K1 C105 97.58(6) . 2_554 ?
C109 K1 C105 97.34(6) 2_554 2_554 ?
C24 K1 C105 165.96(7) . 2_554 ?
C110 K1 C105 83.14(7) 2_554 2_554 ?
C108 K1 C105 87.60(6) 2_554 2_554 ?
C6 K1 C105 73.69(6) . 2_554 ?
C111 K1 C105 58.68(7) 2_554 2_554 ?
C107 K1 C105 64.46(6) 2_554 2_554 ?
C106 K1 C105 48.37(6) 2_554 2_554 ?
C2 N1 C24 120.5(2) . . ?
C2 N1 K1 136.26(17) . . ?
C24 N1 K1 102.21(15) . . ?
C4 N2 C6 121.1(2) . . ?
C4 N2 K1 133.29(16) . . ?
C6 N2 K1 104.76(15) . . ?
N1 C2 C3 124.6(2) . . ?
N1 C2 C1 120.7(2) . . ?
C3 C2 C1 114.6(2) . . ?
C2 C3 C4 130.4(2) . . ?
N2 C4 C3 125.0(2) . . ?
N2 C4 C5 120.6(2) . . ?
C3 C4 C5 114.3(2) . . ?
C4 C5 K2 122.33(16) . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C11 118.9(2) . . ?
C7 C6 C11 119.7(2) . . ?
N2 C6 K1 51.32(12) . . ?
C7 C6 K1 109.49(16) . . ?
C11 C6 K1 101.56(15) . . ?
N2 C6 K2 125.35(15) . . ?
C7 C6 K2 76.91(14) . . ?
C11 C6 K2 75.02(14) . . ?
K1 C6 K2 173.59(9) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C12 119.3(3) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 K2 72.94(15) . . ?
C6 C7 K2 79.55(15) . . ?
C12 C7 K2 121.41(16) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 K2 73.96(16) . . ?
C7 C8 K2 83.21(16) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 K2 79.24(16) . . ?
C8 C9 K2 81.74(16) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 K2 76.26(16) . . ?
C11 C10 K2 83.55(16) . . ?
C10 C11 C6 118.7(3) . . ?
C10 C11 C18 121.0(3) . . ?
C6 C11 C18 120.4(2) . . ?
C10 C11 K2 72.20(15) . . ?
C6 C11 K2 81.25(14) . . ?
C18 C11 K2 116.83(16) . . ?
C7 C12 C13 110.7(2) . . ?
C7 C12 C17 114.4(2) . . ?
C13 C12 C17 108.6(2) . . ?
C14 C13 C12 111.8(3) . . ?
C15 C14 C13 111.9(3) . . ?
C14 C15 C16 111.1(3) . . ?
C15 C16 C17 111.6(3) . . ?
C16 C17 C12 111.2(3) . . ?
C11 C18 C19 114.2(2) . . ?
C11 C18 C23 111.5(2) . . ?
C19 C18 C23 109.5(2) . . ?
C20 C19 C18 111.8(2) . . ?
C19 C20 C21 111.2(3) . . ?
C22 C21 C20 110.6(3) . . ?
C21 C22 C23 112.0(3) . . ?
C22 C23 C18 111.6(2) . . ?
C29 C24 N1 120.6(2) . . ?
C29 C24 C25 120.5(2) . . ?
N1 C24 C25 118.5(2) . . ?
C29 C24 K1 106.95(16) . . ?
N1 C24 K1 52.60(12) . . ?
C25 C24 K1 103.05(16) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 121.7(2) . . ?
C24 C25 C30 119.7(2) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C28 119.6(2) . . ?
C27 C28 C29 121.0(3) . . ?
C28 C29 C24 119.0(3) . . ?
C28 C29 C36 119.7(3) . . ?
C24 C29 C36 121.3(2) . . ?
C25 C30 C31 114.9(2) . . ?
C25 C30 C35 112.1(2) . . ?
C31 C30 C35 108.6(2) . . ?
C32 C31 C30 110.6(2) . . ?
C33 C32 C31 111.1(3) . . ?
C32 C33 C34 111.4(3) . . ?
C35 C34 C33 111.2(3) . . ?
C34 C35 C30 111.6(3) . . ?
C29 C36 C41 113.3(2) . . ?
C29 C36 C37 110.4(2) . . ?
C41 C36 C37 110.1(2) . . ?
C38 C37 C36 112.2(2) . . ?
C37 C38 C39 111.5(2) . . ?
C40 C39 C38 110.9(3) . . ?
C39 C40 C41 111.0(3) . . ?
C40 C41 C36 111.4(2) . . ?
N3 K2 N4 69.40(7) . . ?
N3 K2 C9 98.08(7) . . ?
N4 K2 C9 164.79(7) . . ?
N3 K2 C74 25.02(7) . . ?
N4 K2 C74 94.42(6) . . ?
C9 K2 C74 73.32(6) . . ?
N3 K2 C10 108.48(7) . . ?
N4 K2 C10 166.72(8) . . ?
C9 K2 C10 24.51(8) . . ?
C74 K2 C10 84.21(7) . . ?
N3 K2 C8 109.57(7) . . ?
N4 K2 C8 150.88(8) . . ?
C9 K2 C8 24.31(7) . . ?
C74 K2 C8 87.68(7) . . ?
C10 K2 C8 42.38(7) . . ?
N3 K2 C11 131.98(7) . . ?
N4 K2 C11 152.25(7) . . ?
C9 K2 C11 42.95(7) . . ?
C74 K2 C11 108.30(6) . . ?
C10 K2 C11 24.26(6) . . ?
C8 K2 C11 49.08(7) . . ?
N3 K2 C56 92.75(7) . . ?
N4 K2 C56 23.36(6) . . ?
C9 K2 C56 166.50(7) . . ?
C74 K2 C56 117.76(6) . . ?
C10 K2 C56 154.28(7) . . ?
C8 K2 C56 142.88(7) . . ?
C11 K2 C56 131.09(6) . . ?
N3 K2 C7 132.91(7) . . ?
N4 K2 C7 141.96(7) . . ?
C9 K2 C7 42.62(7) . . ?
C74 K2 C7 111.53(7) . . ?
C10 K2 C7 49.13(7) . . ?
C8 K2 C7 23.86(6) . . ?
C11 K2 C7 41.89(7) . . ?
C56 K2 C7 123.96(7) . . ?
N3 K2 C5 163.17(7) . . ?
N4 K2 C5 94.78(6) . . ?
C9 K2 C5 96.58(6) . . ?
C74 K2 C5 168.91(7) . . ?
C10 K2 C5 88.24(6) . . ?
C8 K2 C5 81.27(6) . . ?
C11 K2 C5 64.85(6) . . ?
C56 K2 C5 71.65(6) . . ?
C7 K2 C5 57.44(6) . . ?
N3 K2 C6 147.48(7) . . ?
N4 K2 C6 142.72(6) . . ?
C9 K2 C6 49.42(6) . . ?
C74 K2 C6 122.57(6) . . ?
C10 K2 C6 42.09(6) . . ?
C8 K2 C6 41.70(6) . . ?
C11 K2 C6 23.74(7) . . ?
C56 K2 C6 119.54(6) . . ?
C7 K2 C6 23.54(7) . . ?
C5 K2 C6 47.94(6) . . ?
C52 N3 C74 120.9(2) . . ?
C52 N3 K2 136.41(17) . . ?
C74 N3 K2 102.54(15) . . ?
C54 N4 C56 120.1(2) . . ?
C54 N4 K2 132.77(17) . . ?
C56 N4 K2 107.16(15) . . ?
N3 C52 C53 124.8(2) . . ?
N3 C52 C51 121.0(2) . . ?
C53 C52 C51 114.2(2) . . ?
C54 C53 C52 130.6(2) . . ?
N4 C54 C53 125.9(2) . . ?
N4 C54 C55 120.3(2) . . ?
C53 C54 C55 113.8(2) . . ?
C54 C55 K3 127.09(17) . . ?
C57 C56 N4 121.5(3) . . ?
C57 C56 C61 119.8(2) . . ?
N4 C56 C61 118.4(3) . . ?
C57 C56 K2 114.27(17) . . ?
N4 C56 K2 49.48(12) . . ?
C61 C56 K2 99.12(16) . . ?
C58 C57 C56 118.5(3) . . ?
C58 C57 C62 119.0(3) . . ?
C56 C57 C62 122.5(2) . . ?
C58 C57 K3 68.21(15) . . ?
C56 C57 K3 90.88(16) . . ?
C62 C57 K3 111.72(17) . . ?
C59 C58 C57 121.9(3) . . ?
C59 C58 K3 82.21(17) . . ?
C57 C58 K3 86.63(17) . . ?
C58 C59 C60 119.5(2) . . ?
C58 C59 K3 72.58(16) . . ?
C60 C59 K3 91.89(17) . . ?
C59 C60 C61 121.1(3) . . ?
C59 C60 K3 64.98(16) . . ?
C61 C60 K3 88.02(18) . . ?
C60 C61 C56 119.1(3) . . ?
C60 C61 C68 120.4(3) . . ?
C56 C61 C68 120.5(2) . . ?
C57 C62 C63 110.7(3) . . ?
C57 C62 C67 114.1(2) . . ?
C63 C62 C67 108.4(3) . . ?
C64 C63 C62 112.8(3) . . ?
C65 C64 C63 112.1(3) . . ?
C64 C65 C66 111.6(3) . . ?
C65 C66 C67 111.4(3) . . ?
C66 C67 C62 112.1(3) . . ?
C61 C68 C69 114.0(2) . . ?
C61 C68 C73 112.2(2) . . ?
C69 C68 C73 109.2(3) . . ?
C68 C69 C70 111.8(3) . . ?
C71 C70 C69 111.7(3) . . ?
C72 C71 C70 111.4(3) . . ?
C71 C72 C73 112.2(3) . . ?
C72 C73 C68 111.2(3) . . ?
N3 C74 C75 120.7(2) . . ?
N3 C74 C79 119.1(2) . . ?
C75 C74 C79 119.9(2) . . ?
N3 C74 K2 52.44(12) . . ?
C75 C74 K2 111.71(17) . . ?
C79 C74 K2 99.29(16) . . ?
C76 C75 C74 119.1(3) . . ?
C76 C75 C80 120.2(3) . . ?
C74 C75 C80 120.6(2) . . ?
C77 C76 C75 121.1(3) . . ?
C78 C77 C76 119.5(3) . . ?
C77 C78 C79 121.5(3) . . ?
C78 C79 C74 118.9(3) . . ?
C78 C79 C86 120.6(3) . . ?
C74 C79 C86 120.3(2) . . ?
C75 C80 C81 109.9(2) . . ?
C75 C80 C85 113.9(2) . . ?
C81 C80 C85 110.1(2) . . ?
C82 C81 C80 112.1(2) . . ?
C83 C82 C81 110.9(2) . . ?
C82 C83 C84 110.5(3) . . ?
C83 C84 C85 110.6(3) . . ?
C84 C85 C80 111.4(3) . . ?
C79 C86 C87 114.6(2) . . ?
C79 C86 C91 110.3(2) . . ?
C87 C86 C91 109.7(3) . . ?
C86 C87 C88 112.1(3) . . ?
C89 C88 C87 111.0(3) . . ?
C88 C89 C90 110.8(3) . . ?
C89 C90 C91 110.5(3) . . ?
C86 C91 C90 111.9(3) . . ?
N5 K3 N6 69.49(7) . . ?
N5 K3 C58 107.01(7) . . ?
N6 K3 C58 164.88(9) . . ?
N5 K3 C59 98.46(7) . . ?
N6 K3 C59 165.25(7) . . ?
C58 K3 C59 25.21(9) . . ?
N5 K3 C124 25.23(7) . . ?
N6 K3 C124 94.62(7) . . ?
C58 K3 C124 83.36(7) . . ?
C59 K3 C124 73.27(7) . . ?
N5 K3 C57 130.96(7) . . ?
N6 K3 C57 150.85(7) . . ?
C58 K3 C57 25.16(7) . . ?
C59 K3 C57 43.88(7) . . ?
C124 K3 C57 108.32(7) . . ?
N5 K3 C106 93.81(7) . . ?
N6 K3 C106 24.51(6) . . ?
C58 K3 C106 152.21(7) . . ?
C59 K3 C106 166.47(7) . . ?
C124 K3 C106 119.02(6) . . ?
C57 K3 C106 128.63(7) . . ?
N5 K3 C55 166.17(7) . . ?
N6 K3 C55 98.21(7) . . ?
C58 K3 C55 83.17(7) . . ?
C59 K3 C55 94.60(6) . . ?
C124 K3 C55 166.51(7) . . ?
C57 K3 C55 58.19(6) . . ?
C106 K3 C55 73.71(6) . . ?
N5 K3 C60 111.78(7) . . ?
N6 K3 C60 153.46(8) . . ?
C58 K3 C60 41.64(8) . . ?
C59 K3 C60 23.13(8) . . ?
C124 K3 C60 88.34(7) . . ?
C57 K3 C60 48.27(7) . . ?
C106 K3 C60 144.35(7) . . ?
C55 K3 C60 82.06(6) . . ?
C102 N5 C124 121.8(2) . . ?
C102 N5 K3 134.30(18) . . ?
C124 N5 K3 101.21(15) . . ?
C104 N6 C106 121.9(2) . . ?
C104 N6 K3 133.68(17) . . ?
C106 N6 K3 104.09(15) . . ?
N5 C102 C103 125.1(2) . . ?
N5 C102 C101 121.4(2) . . ?
C103 C102 C101 113.5(2) . . ?
C104 C103 C102 130.4(2) . . ?
N6 C104 C103 124.9(2) . . ?
N6 C104 C105 120.9(2) . . ?
C103 C104 C105 114.2(2) . . ?
C104 C105 K1 120.85(16) . 2 ?
C111 C106 C107 120.1(2) . . ?
C111 C106 N6 121.7(3) . . ?
C107 C106 N6 117.7(3) . . ?
C111 C106 K3 108.67(17) . . ?
C107 C106 K3 101.21(16) . . ?
N6 C106 K3 51.40(12) . . ?
C111 C106 K1 74.91(15) . 2 ?
C107 C106 K1 78.01(14) . 2 ?
N6 C106 K1 125.45(15) . 2 ?
K3 C106 K1 176.04(9) . 2 ?
C108 C107 C106 119.1(3) . . ?
C108 C107 C112 120.3(3) . . ?
C106 C107 C112 120.6(2) . . ?
C108 C107 K1 73.31(16) . 2 ?
C106 C107 K1 78.52(15) . 2 ?
C112 C107 K1 119.23(17) . 2 ?
C109 C108 C107 121.1(3) . . ?
C109 C108 K1 73.24(16) . 2 ?
C107 C108 K1 83.01(16) . 2 ?
C110 C109 C108 119.5(2) . . ?
C110 C109 K1 78.57(16) . 2 ?
C108 C109 K1 82.41(16) . 2 ?
C109 C110 C111 121.5(3) . . ?
C109 C110 K1 76.93(16) . 2 ?
C111 C110 K1 83.29(16) . 2 ?
C106 C111 C110 118.6(3) . . ?
C106 C111 C118 122.8(2) . . ?
C110 C111 C118 118.5(3) . . ?
C106 C111 K1 81.44(15) . 2 ?
C110 C111 K1 72.24(16) . 2 ?
C118 C111 K1 119.57(17) . 2 ?
C107 C112 C113 114.6(2) . . ?
C107 C112 C117 111.5(2) . . ?
C113 C112 C117 108.9(2) . . ?
C114 C113 C112 111.5(3) . . ?
C115 C114 C113 111.1(3) . . ?
C116 C115 C114 110.8(3) . . ?
C115 C116 C117 111.8(3) . . ?
C116 C117 C112 111.8(3) . . ?
C111 C118 C119 110.5(2) . . ?
C111 C118 C123 113.4(2) . . ?
C119 C118 C123 108.5(3) . . ?
C120 C119 C118 113.1(3) . . ?
C121 C120 C119 111.5(3) . . ?
C122 C121 C120 110.3(3) . . ?
C121 C122 C123 110.9(3) . . ?
C122 C123 C118 112.3(3) . . ?
N5 C124 C129 120.9(2) . . ?
N5 C124 C125 119.4(2) . . ?
C129 C124 C125 119.2(2) . . ?
N5 C124 K3 53.56(12) . . ?
C129 C124 K3 108.91(16) . . ?
C125 C124 K3 100.58(16) . . ?
C126 C125 C124 119.0(3) . . ?
C126 C125 C130 121.5(3) . . ?
C124 C125 C130 119.4(2) . . ?
C125 C126 C127 121.8(3) . . ?
C126 C127 C128 118.9(3) . . ?
C129 C128 C127 121.3(3) . . ?
C128 C129 C124 119.7(3) . . ?
C128 C129 C136 119.1(3) . . ?
C124 C129 C136 121.0(2) . . ?
C125 C130 C131 115.0(2) . . ?
C125 C130 C135 110.1(2) . . ?
C131 C130 C135 108.8(2) . . ?
C132 C131 C130 111.3(2) . . ?
C131 C132 C133 110.5(3) . . ?
C134 C133 C132 110.9(3) . . ?
C135 C134 C133 111.5(3) . . ?
C134 C135 C130 112.8(3) . . ?
C129 C136 C137 110.2(2) . . ?
C129 C136 C141 113.4(2) . . ?
C137 C136 C141 110.7(2) . . ?
C138 C137 C136 111.6(3) . . ?
C139 C138 C137 111.3(3) . . ?
C138 C139 C140 111.2(3) . . ?
C139 C140 C141 110.5(3) . . ?
C140 C141 C136 111.5(3) . . ?



# END of CIF
