#\#CIF_1.1

data_s22fmb12_abs

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

_chemical_formula_sum                   'C48 H66 N2'
_chemical_formula_moiety                'C41 H58 N2, C7 H8'
_chemical_formula_weight                671.02

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

_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
_symmetry_space_group_name_Hall         '-P 1'
_symmetry_Int_Tables_number             2
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                          11.1346(4)
_cell_length_b                          14.2240(4)
_cell_length_c                          14.7362(5)
_cell_angle_alpha                       106.359(2)
_cell_angle_beta                        107.121(3)
_cell_angle_gamma                       104.793(3)
_cell_volume                            1989.25(12)
_cell_formula_units_Z                   2
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           11572
_cell_measurement_theta_min             4.406
_cell_measurement_theta_max             73.253

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

_exptl_crystal_description              block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.292
_exptl_crystal_size_mid                 0.104
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.12
_exptl_crystal_F_000                    736
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
-6 -1 1 0.05
6 1 -1 0.05
-4 8 2 0.0519
4 -8 -2 0.0519
4 2 -9 0.1023
0 -5 9 0.1309


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

_exptl_absorpt_coefficient_mu           0.473
_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         0.466
_exptl_absorpt_correction_T_max         1
_shelx_estimated_absorpt_T_min          0.874
_shelx_estimated_absorpt_T_max          0.954

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

_diffrn_source                          'micro-focus sealed X-ray tube'
_diffrn_source_type                     'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature             150(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             0.1542136
_diffrn_orient_matrix_ub_12             0.0584471
_diffrn_orient_matrix_ub_13             0.0569083
_diffrn_orient_matrix_ub_21             0.0022046
_diffrn_orient_matrix_ub_22             -0.0607463
_diffrn_orient_matrix_ub_23             0.0716983
_diffrn_orient_matrix_ub_31             0.0217631
_diffrn_orient_matrix_ub_32             -0.0874155
_diffrn_orient_matrix_ub_33             -0.0753932
_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         0.0268
_diffrn_reflns_av_unetI/netI            0.0431
_diffrn_reflns_number                   21886
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -17
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              14
_diffrn_reflns_theta_min                3.484
_diffrn_reflns_theta_max                73.335
_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
                                        1
_diffrn_reflns_point_group_measured_fraction_max
                                        0.994
_reflns_Friedel_coverage                0
_reflns_number_total                    7955
_reflns_number_gt                       7091
_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          mixed

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

_shelx_SHELXL_version_number            2018/3
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0594P)²+0.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                7955
_refine_ls_number_parameters            488
_refine_ls_number_restraints            15
_refine_ls_R_factor_all                 0.0509
_refine_ls_R_factor_gt                  0.046
_refine_ls_wR_factor_ref                0.1235
_refine_ls_wR_factor_gt                 0.119
_refine_ls_goodness_of_fit_ref          1.046
_refine_ls_restrained_S_all             1.045
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.265
_refine_diff_density_min                -0.277
_refine_diff_density_rms                0.044

#----------------------------------------------------------------------------#
#                   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'

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
N1 N 0.63854(10) 0.06628(7) 0.29534(7) 0.01817(19) Uani 1 1 d . . . . .
H1X H 0.549(2) 0.0303(15) 0.2500(14) 0.036(4) Uiso 1 1 d . . . . .
N2 N 0.38948(9) -0.07938(7) 0.23627(7) 0.01657(19) Uani 1 1 d . . . . .
C1 C 0.82417(12) 0.07007(10) 0.43860(10) 0.0263(3) Uani 1 1 d . . . . .
H1A H 0.877 0.061831 0.396204 0.032 Uiso 1 1 calc R U . . .
H1B H 0.838092 0.030168 0.482633 0.032 Uiso 1 1 calc R U . . .
H1C H 0.853544 0.144825 0.481651 0.032 Uiso 1 1 calc R U . . .
C2 C 0.67664(11) 0.02921(8) 0.37000(8) 0.0183(2) Uani 1 1 d . . . . .
C3 C 0.58358(12) -0.04478(9) 0.38295(8) 0.0190(2) Uani 1 1 d . . . . .
H3 H 0.616429 -0.064455 0.439155 0.023 Uiso 1 1 calc R U . . .
C4 C 0.44120(11) -0.09529(8) 0.31951(8) 0.0175(2) Uani 1 1 d . . . . .
C5 C 0.35950(12) -0.16570(9) 0.35723(9) 0.0229(2) Uani 1 1 d . . . . .
H5A H 0.263072 -0.189349 0.31455 0.028 Uiso 1 1 calc R U . . .
H5B H 0.376722 -0.126327 0.428974 0.028 Uiso 1 1 calc R U . . .
H5C H 0.385762 -0.227056 0.352624 0.028 Uiso 1 1 calc R U . . .
C6 C 0.25219(11) -0.13089(8) 0.16608(8) 0.0163(2) Uani 1 1 d . . . . .
C7 C 0.17387(11) -0.06733(9) 0.15378(9) 0.0180(2) Uani 1 1 d . . . . .
C8 C 0.04609(12) -0.11179(9) 0.07477(9) 0.0210(2) Uani 1 1 d . . . . .
H8 H -0.005755 -0.069054 0.065094 0.025 Uiso 1 1 calc R U . . .
C9 C -0.00749(12) -0.21773(10) 0.00949(9) 0.0219(2) Uani 1 1 d . . . . .
H9 H -0.094802 -0.246886 -0.044455 0.026 Uiso 1 1 calc R U . . .
C10 C 0.06758(12) -0.28007(9) 0.02394(9) 0.0204(2) Uani 1 1 d . . . . .
H10 H 0.029959 -0.35265 -0.019866 0.024 Uiso 1 1 calc R U . . .
C11 C 0.19769(11) -0.23906(9) 0.10145(8) 0.0176(2) Uani 1 1 d . . . . .
C12 C 0.22758(12) 0.04546(9) 0.23094(9) 0.0214(2) Uani 1 1 d . . . . .
H12 H 0.327469 0.075301 0.250822 0.026 Uiso 1 1 calc R U . . .
C13 C 0.16673(14) 0.11855(10) 0.19126(10) 0.0253(3) Uani 1 1 d . . . . .
H13A H 0.182975 0.11966 0.128963 0.03 Uiso 1 1 calc R U . . .
H13B H 0.067788 0.091098 0.171898 0.03 Uiso 1 1 calc R U . . .
C14 C 0.22920(17) 0.23086(11) 0.27332(11) 0.0358(3) Uani 1 1 d . . . . .
H14A H 0.327324 0.259926 0.289809 0.043 Uiso 1 1 calc R U . . .
H14B H 0.187543 0.276219 0.246197 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2072(2) 0.23166(13) 0.37088(12) 0.0519(5) Uani 1 1 d . . . . .
H15A H 0.109338 0.210401 0.356008 0.062 Uiso 1 1 calc R U . . .
H15B H 0.253497 0.304054 0.424399 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2616(2) 0.15658(13) 0.41133(12) 0.0524(5) Uani 1 1 d . . . . .
H16A H 0.361312 0.183697 0.435544 0.063 Uiso 1 1 calc R U . . .
H16B H 0.238461 0.15393 0.47073 0.063 Uiso 1 1 calc R U . . .
C17 C 0.20290(17) 0.04578(11) 0.32852(10) 0.0331(3) Uani 1 1 d . . . . .
H17A H 0.104446 0.015463 0.310345 0.04 Uiso 1 1 calc R U . . .
H17B H 0.244653 0.000682 0.35606 0.04 Uiso 1 1 calc R U . . .
C18 C 0.27229(11) -0.31363(8) 0.11130(9) 0.0191(2) Uani 1 1 d . . . . .
H18 H 0.361621 -0.273091 0.17084 0.023 Uiso 1 1 calc R U . . .
C19 C 0.29874(12) -0.36040(9) 0.01484(10) 0.0233(2) Uani 1 1 d . . . . .
H19A H 0.211526 -0.401083 -0.045245 0.028 Uiso 1 1 calc R U . . .
H19B H 0.351103 -0.302649 0.000786 0.028 Uiso 1 1 calc R U . . .
C20 C 0.37731(14) -0.43254(10) 0.03001(11) 0.0301(3) Uani 1 1 d . . . . .
H20A H 0.392405 -0.462545 -0.033095 0.036 Uiso 1 1 calc R U . . .
H20B H 0.466743 -0.390786 0.087516 0.036 Uiso 1 1 calc R U . . .
C21 C 0.30075(15) -0.52190(10) 0.05341(12) 0.0346(3) Uani 1 1 d . . . . .
H21A H 0.215601 -0.568115 -0.00711 0.042 Uiso 1 1 calc R U . . .
H21B H 0.356122 -0.564827 0.066781 0.042 Uiso 1 1 calc R U . . .
C22 C 0.26843(14) -0.47899(10) 0.14674(11) 0.0304(3) Uani 1 1 d . . . . .
H22A H 0.353561 -0.440818 0.209037 0.037 Uiso 1 1 calc R U . . .
H22B H 0.212199 -0.53842 0.156595 0.037 Uiso 1 1 calc R U . . .
C23 C 0.19329(13) -0.40454(9) 0.13344(10) 0.0237(2) Uani 1 1 d . . . . .
H23A H 0.178659 -0.374927 0.196855 0.028 Uiso 1 1 calc R U . . .
H23B H 0.10359 -0.444764 0.075905 0.028 Uiso 1 1 calc R U . . .
C24 C 0.72706(11) 0.13876(9) 0.27191(9) 0.0181(2) Uani 1 1 d . . . . .
C25 C 0.78719(12) 0.24639(9) 0.33623(9) 0.0213(2) Uani 1 1 d . . . . .
C26 C 0.87067(13) 0.31398(9) 0.30788(10) 0.0261(3) Uani 1 1 d . . . . .
H26 H 0.914089 0.386811 0.350871 0.031 Uiso 1 1 calc R U . . .
C27 C 0.89113(13) 0.27667(10) 0.21840(11) 0.0278(3) Uani 1 1 d . . . . .
H27 H 0.948715 0.323778 0.200873 0.033 Uiso 1 1 calc R U . . .
C28 C 0.82769(13) 0.17055(10) 0.15416(10) 0.0246(2) Uani 1 1 d . . . . .
H28 H 0.841095 0.145863 0.092326 0.03 Uiso 1 1 calc R U . . .
C29 C 0.74483(11) 0.10011(9) 0.17936(9) 0.0193(2) Uani 1 1 d . . . . .
C30 C 0.75523(13) 0.29218(9) 0.42866(9) 0.0233(2) Uani 1 1 d . . . . .
H30 H 0.712237 0.232664 0.446107 0.028 Uiso 1 1 calc R U . . .
C31 C 0.65333(19) 0.34377(15) 0.40000(12) 0.0438(4) Uani 1 1 d . . . . .
H31A H 0.569885 0.290303 0.341769 0.053 Uiso 1 1 calc R U . . .
H31B H 0.691249 0.399362 0.377155 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6180(2) 0.39243(18) 0.49050(14) 0.0569(5) Uani 1 1 d . . . . .
H32A H 0.556484 0.429098 0.470226 0.068 Uiso 1 1 calc R U . . .
H32B H 0.570092 0.335777 0.508062 0.068 Uiso 1 1 calc R U . . .
C33 C 0.7439(2) 0.47013(13) 0.58429(14) 0.0545(5) Uani 1 1 d . . . . .
H33A H 0.786664 0.530775 0.569234 0.065 Uiso 1 1 calc R U . . .
H33B H 0.71858 0.49701 0.642719 0.065 Uiso 1 1 calc R U . . .
C34 C 0.84320(18) 0.41833(11) 0.61342(11) 0.0404(4) Uani 1 1 d . . . . .
H34A H 0.803175 0.361947 0.634623 0.048 Uiso 1 1 calc R U . . .
H34B H 0.92584 0.471085 0.672901 0.048 Uiso 1 1 calc R U . . .
C35 C 0.88129(15) 0.37104(11) 0.52416(10) 0.0352(3) Uani 1 1 d . . . . .
H35A H 0.943247 0.334904 0.545077 0.042 Uiso 1 1 calc R U . . .
H35B H 0.929332 0.428208 0.507246 0.042 Uiso 1 1 calc R U . . .
C36 C 0.67156(11) -0.01558(9) 0.10888(9) 0.0197(2) Uani 1 1 d . . . . .
H36 H 0.580517 -0.038103 0.111825 0.024 Uiso 1 1 calc R U . . .
C37 C 0.64787(13) -0.03789(10) -0.00424(9) 0.0239(2) Uani 1 1 d . . . . .
H37A H 0.604427 0.008541 -0.027456 0.029 Uiso 1 1 calc R U . . .
H37B H 0.73567 -0.022454 -0.011472 0.029 Uiso 1 1 calc R U . . .
C38 C 0.55757(14) -0.15314(10) -0.07125(10) 0.0278(3) Uani 1 1 d . . . . .
H38A H 0.467677 -0.167029 -0.067631 0.033 Uiso 1 1 calc R U . . .
H38B H 0.544855 -0.166826 -0.143786 0.033 Uiso 1 1 calc R U . . .
C39 C 0.61942(14) -0.22736(10) -0.03605(10) 0.0294(3) Uani 1 1 d . . . . .
H39A H 0.701373 -0.222033 -0.051045 0.035 Uiso 1 1 calc R U . . .
H39B H 0.554022 -0.300807 -0.0756 0.035 Uiso 1 1 calc R U . . .
C40 C 0.65721(14) -0.20219(10) 0.07889(11) 0.0291(3) Uani 1 1 d . . . . .
H40A H 0.708046 -0.245636 0.099749 0.035 Uiso 1 1 calc R U . . .
H40B H 0.573523 -0.22127 0.09166 0.035 Uiso 1 1 calc R U . . .
C41 C 0.74300(12) -0.08567(9) 0.14488(9) 0.0233(2) Uani 1 1 d . . . . .
H41A H 0.832035 -0.068347 0.139672 0.028 Uiso 1 1 calc R U . . .
H41B H 0.758441 -0.071865 0.217872 0.028 Uiso 1 1 calc R U . . .
C51 C 0.9550(2) 0.7712(3) 0.2661(2) 0.0476(6) Uani 0.876(3) 1 d D . P A 1
H51A H 0.943023 0.83887 0.278204 0.057 Uiso 0.876(3) 1 calc R U P A 1
H51B H 0.953961 0.742938 0.196941 0.057 Uiso 0.876(3) 1 calc R U P A 1
H51C H 1.041773 0.78139 0.317318 0.057 Uiso 0.876(3) 1 calc R U P A 1
C52 C 0.84221(17) 0.69498(14) 0.27517(12) 0.0333(4) Uani 0.876(3) 1 d D . P A 1
C53 C 0.7566(3) 0.7293(2) 0.31680(18) 0.0376(5) Uani 0.876(3) 1 d D . P A 1
H53 H 0.769507 0.802011 0.339488 0.045 Uiso 0.876(3) 1 calc R U P A 1
C54 C 0.65332(19) 0.65942(16) 0.32564(14) 0.0416(4) Uani 0.876(3) 1 d D . P A 1
H54 H 0.596141 0.684367 0.354544 0.05 Uiso 0.876(3) 1 calc R U P A 1
C55 C 0.6327(2) 0.55324(17) 0.29263(16) 0.0440(5) Uani 0.876(3) 1 d D . P A 1
H55 H 0.561894 0.505317 0.299195 0.053 Uiso 0.876(3) 1 calc R U P A 1
C56 C 0.7154(2) 0.51743(15) 0.25016(15) 0.0462(5) Uani 0.876(3) 1 d D . P A 1
H56 H 0.701539 0.44457 0.226733 0.055 Uiso 0.876(3) 1 calc R U P A 1
C57 C 0.8186(4) 0.5881(2) 0.2419(3) 0.0401(7) Uani 0.876(3) 1 d D . P A 1
H57 H 0.875102 0.562726 0.212422 0.048 Uiso 0.876(3) 1 calc R U P A 1
C151 C 0.6377(16) 0.5978(15) 0.3394(15) 0.051(4) Uiso 0.124(3) 1 d D . P A 2
H15C H 0.644882 0.650596 0.402124 0.061 Uiso 0.124(3) 1 calc R U P A 2
H15D H 0.647134 0.535759 0.352657 0.061 Uiso 0.124(3) 1 calc R U P A 2
H15E H 0.54928 0.577082 0.284324 0.061 Uiso 0.124(3) 1 calc R U P A 2
C152 C 0.7472(11) 0.6434(9) 0.3072(9) 0.034(3) Uiso 0.124(3) 1 d D . P A 2
C153 C 0.7965(17) 0.7515(11) 0.3325(16) 0.038(5) Uiso 0.124(3) 1 d D . P A 2
H153 H 0.758698 0.794318 0.367984 0.046 Uiso 0.124(3) 1 calc R U P A 2
C154 C 0.8998(13) 0.7977(10) 0.3067(10) 0.042(3) Uiso 0.124(3) 1 d D . P A 2
H154 H 0.931755 0.871591 0.323579 0.051 Uiso 0.124(3) 1 calc R U P A 2
C155 C 0.958(2) 0.7346(11) 0.2550(16) 0.044(5) Uiso 0.124(3) 1 d D . P A 2
H155 H 1.032325 0.765544 0.24022 0.052 Uiso 0.124(3) 1 calc R U P A 2
C156 C 0.9049(16) 0.6301(11) 0.2275(12) 0.053(4) Uiso 0.124(3) 1 d D . P A 2
H156 H 0.936235 0.586376 0.186123 0.063 Uiso 0.124(3) 1 calc R U P A 2
C157 C 0.805(3) 0.5831(19) 0.257(3) 0.061(13) Uiso 0.124(3) 1 d D . P A 2
H157 H 0.77787 0.509861 0.243708 0.073 Uiso 0.124(3) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   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
N1 C2 1.3545(15) . ?
N1 C24 1.4267(13) . ?
N2 C4 1.3017(15) . ?
N2 C6 1.4191(14) . ?
C1 C2 1.5040(16) . ?
C2 C3 1.3749(15) . ?
C3 C4 1.4391(16) . ?
C4 C5 1.5118(14) . ?
C6 C11 1.4142(15) . ?
C6 C7 1.4187(15) . ?
C7 C8 1.3893(16) . ?
C7 C12 1.5186(15) . ?
C8 C9 1.3923(17) . ?
C9 C10 1.3822(17) . ?
C10 C11 1.4009(16) . ?
C11 C18 1.5172(15) . ?
C12 C13 1.5333(15) . ?
C12 C17 1.5404(17) . ?
C13 C14 1.5320(17) . ?
C14 C15 1.525(2) . ?
C15 C16 1.529(2) . ?
C16 C17 1.5236(19) . ?
C18 C19 1.5374(16) . ?
C18 C23 1.5421(15) . ?
C19 C20 1.5299(16) . ?
C20 C21 1.5258(19) . ?
C21 C22 1.525(2) . ?
C22 C23 1.5273(17) . ?
C24 C25 1.4057(16) . ?
C24 C29 1.4119(16) . ?
C25 C26 1.4005(16) . ?
C25 C30 1.5198(16) . ?
C26 C27 1.3843(18) . ?
C27 C28 1.3894(18) . ?
C28 C29 1.3901(16) . ?
C29 C36 1.5183(15) . ?
C30 C31 1.524(2) . ?
C30 C35 1.5339(18) . ?
C31 C32 1.530(2) . ?
C32 C33 1.518(3) . ?
C33 C34 1.504(3) . ?
C34 C35 1.529(2) . ?
C36 C37 1.5329(16) . ?
C36 C41 1.5369(15) . ?
C37 C38 1.5282(17) . ?
C38 C39 1.5254(17) . ?
C39 C40 1.5285(19) . ?
C40 C41 1.5303(16) . ?
C51 C52 1.502(3) . ?
C52 C57 1.386(3) . ?
C52 C53 1.391(3) . ?
C53 C54 1.381(4) . ?
C54 C55 1.383(3) . ?
C55 C56 1.378(3) . ?
C56 C57 1.382(5) . ?
C151 C152 1.497(14) . ?
C152 C157 1.380(16) . ?
C152 C153 1.389(14) . ?
C153 C154 1.383(15) . ?
C154 C155 1.416(14) . ?
C155 C156 1.340(15) . ?
C156 C157 1.394(18) . ?

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
C2 N1 C24 125.83(10) . . ?
C4 N2 C6 124.61(9) . . ?
N1 C2 C3 121.25(10) . . ?
N1 C2 C1 118.52(10) . . ?
C3 C2 C1 120.23(10) . . ?
C2 C3 C4 126.24(10) . . ?
N2 C4 C3 120.95(10) . . ?
N2 C4 C5 123.81(10) . . ?
C3 C4 C5 115.24(10) . . ?
C11 C6 C7 120.05(10) . . ?
C11 C6 N2 122.14(10) . . ?
C7 C6 N2 117.41(9) . . ?
C8 C7 C6 119.05(10) . . ?
C8 C7 C12 121.43(10) . . ?
C6 C7 C12 119.41(10) . . ?
C7 C8 C9 121.30(11) . . ?
C10 C9 C8 119.36(11) . . ?
C9 C10 C11 121.74(10) . . ?
C10 C11 C6 118.43(10) . . ?
C10 C11 C18 117.92(10) . . ?
C6 C11 C18 123.65(10) . . ?
C7 C12 C13 114.82(10) . . ?
C7 C12 C17 109.41(10) . . ?
C13 C12 C17 108.69(10) . . ?
C14 C13 C12 111.06(10) . . ?
C15 C14 C13 110.71(12) . . ?
C14 C15 C16 111.23(14) . . ?
C17 C16 C15 111.55(13) . . ?
C16 C17 C12 111.88(12) . . ?
C11 C18 C19 112.76(9) . . ?
C11 C18 C23 110.84(9) . . ?
C19 C18 C23 108.89(9) . . ?
C20 C19 C18 110.57(10) . . ?
C21 C20 C19 111.17(11) . . ?
C22 C21 C20 111.07(10) . . ?
C21 C22 C23 111.34(11) . . ?
C22 C23 C18 111.80(10) . . ?
C25 C24 C29 121.49(10) . . ?
C25 C24 N1 120.44(10) . . ?
C29 C24 N1 117.94(10) . . ?
C26 C25 C24 117.76(11) . . ?
C26 C25 C30 119.54(10) . . ?
C24 C25 C30 122.48(10) . . ?
C27 C26 C25 121.25(11) . . ?
C26 C27 C28 120.21(11) . . ?
C27 C28 C29 120.73(11) . . ?
C28 C29 C24 118.50(11) . . ?
C28 C29 C36 121.59(10) . . ?
C24 C29 C36 119.89(10) . . ?
C25 C30 C31 109.38(10) . . ?
C25 C30 C35 113.04(11) . . ?
C31 C30 C35 110.40(12) . . ?
C30 C31 C32 111.88(13) . . ?
C33 C32 C31 111.32(17) . . ?
C34 C33 C32 110.69(13) . . ?
C33 C34 C35 111.74(13) . . ?
C34 C35 C30 111.00(12) . . ?
C29 C36 C37 113.96(9) . . ?
C29 C36 C41 112.48(9) . . ?
C37 C36 C41 109.06(9) . . ?
C38 C37 C36 110.27(10) . . ?
C39 C38 C37 111.20(11) . . ?
C38 C39 C40 112.29(10) . . ?
C39 C40 C41 112.40(11) . . ?
C40 C41 C36 110.44(10) . . ?
C57 C52 C53 117.5(3) . . ?
C57 C52 C51 121.5(3) . . ?
C53 C52 C51 121.0(2) . . ?
C54 C53 C52 121.0(2) . . ?
C53 C54 C55 120.33(18) . . ?
C56 C55 C54 119.56(18) . . ?
C55 C56 C57 119.6(2) . . ?
C56 C57 C52 122.0(3) . . ?
C157 C152 C153 118.5(14) . . ?
C157 C152 C151 122.6(14) . . ?
C153 C152 C151 118.8(12) . . ?
C154 C153 C152 120.9(13) . . ?
C153 C154 C155 119.8(13) . . ?
C156 C155 C154 118.2(14) . . ?
C155 C156 C157 122.3(15) . . ?
C152 C157 C156 119.8(18) . . ?



# END of CIF
