################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#           CIF file created and formatted by CRYSCALC (ver. 20.07)            #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of archive creation: 16-07-2020 at 14:51:46                             #
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 23 avril 2019                                            #
# Experimenter      : Thierry Roisnel                                          #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX/ISCR (UMR6226 Rennes)                              #
# Sample ID         : SCK097                                                   #
# Proposer          : J. Crassous [OMC/ISCR]                                   #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Please use the following crystallographer details for CIF file deposition    #
# at CCDC or FIZ Karsruhe :                                                    #
#                                                                              #
# Crystallographer name : Thierry ROISNEL                                      #
# Publishing name :       Thierry ROISNEL                                      #
# Email adress :          thierry.roisnel@univ-rennes1.fr                      #
# Affiliation :           CDIFX ISCR CNRS Univ Rennes                          #
# Country :               France                                               #
# ORCID ID :              0000-0002-6088-4472                                  #
#                                                                              #
# Please use the following address for further publication:                    #
#                                                                              #
# Thierry Roisnel                                                              #
# Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226 #
# F-35000 Rennes, France                                                       #
#                                                                              #
################################################################################


data_SCK097

#------------------------------------------------------------------------------#
# Date of experiment: 23 avril 2019                                            #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C28 H24 N2 O2'
_chemical_formula_sum                 'C28 H24 N2 O2'
_chemical_formula_weight               420.49
_chemical_compound_source             'synthesis as described'

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


_space_group_crystal_system              triclinic
_space_group_name_H-M_alt                'P -1'
_space_group_name_Hall                   '-P 1'
_space_group_IT_number                     2
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                         9.5316(10)
_cell_length_b                         9.9882(11)
_cell_length_c                         12.1305(13)
_cell_angle_alpha                      74.757(4)
_cell_angle_beta                       77.144(4)
_cell_angle_gamma                      74.314(4)
_cell_volume                           1058.4(2)
_cell_formula_units_Z                 2
_cell_measurement_temperature         150(2)
_cell_measurement_reflns_used          9709
_cell_measurement_theta_min            2.6227
_cell_measurement_theta_max            27.6750
_cell_measurement_wavelength        0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11  -0.0195055
_diffrn_orient_matrix_UB_21   0.0602854
_diffrn_orient_matrix_UB_31   0.0904671
_diffrn_orient_matrix_UB_12   0.0914175
_diffrn_orient_matrix_UB_22   0.0405692
_diffrn_orient_matrix_UB_32  -0.0366118
_diffrn_orient_matrix_UB_13  -0.0586547
_diffrn_orient_matrix_UB_23   0.0350264
_diffrn_orient_matrix_UB_33  -0.0532223


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

_exptl_crystal_description             prism
_exptl_crystal_colour                  colourless
_exptl_crystal_size_max                 0.460
_exptl_crystal_size_mid                 0.270
_exptl_crystal_size_min                 0.230
_exptl_crystal_density_meas           ?
_exptl_crystal_density_diffrn         1.319
_exptl_crystal_density_method         ?
_exptl_crystal_F_000                  444
_exptl_special_details
;
 ?
;

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

_exptl_absorpt_coefficient_mu                         0.083
_exptl_absorpt_correction_type                       multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min                         0.858
_exptl_absorpt_correction_T_max                         0.981

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      456                                        #
# Total length of scans  [*] :   456.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :      1 h  16.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      10.0   1.00     34.0     360   0.27 270.94 360.00  23.00 149.76  #
#  2 Omega    10.0   1.00     34.0      96   0.27   3.16  72.00 315.50 150.00  #
#  3 Fast      1.0   1.00     34.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type         'D8 VENTURE Bruker AXS'
_diffrn_measurement_method              'rotation images'
_diffrn_detector                        '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean        10.4167
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_source                'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator         'multilayer monochromator'
_diffrn_source_current                  1.0
_diffrn_source_voltage                  50.0
_diffrn_source_power                    50.0
_diffrn_reflns_av_uneti/neti            0.0448
_diffrn_reflns_av_r_equivalents         0.0527
_diffrn_reflns_number                   19999
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15
_diffrn_reflns_theta_min                2.169
_diffrn_reflns_theta_max                27.604
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full    0.990
_diffrn_measured_fraction_theta_max     0.987
_reflns_number_total                    4856
_reflns_number_gt                       3871
_reflns_threshold_expression            >2sigma(I)

_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material   'CRYSCALC (T. Roisnel, local program, 2019)'

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

_refine_special_details
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
        'w=1/[σ²(Fo²)+(0.0560P)²+0.4832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           constr
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              .
_refine_ls_number_reflns                4856
_refine_ls_number_parameters            296
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0619
_refine_ls_R_factor_gt                  0.0466
_refine_ls_wR_factor_ref                0.1269
_refine_ls_wR_factor_gt                 0.1179
_refine_ls_goodness_of_fit_ref          1.045
_refine_ls_restrained_S_all             1.045
_refine_ls_shift/su_max                 0.010
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.308
_refine_diff_density_min                -0.279
_refine_diff_density_rms                0.054

#------------------------------------------------------------------------------#
#               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    0.0033  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'
N   N    0.0061  0.0033  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O   O    0.0106  0.0060  'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _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
C1   C   0.68659(19)  0.35512(18)  0.62338(14)  0.0302(4)   Uani 1 1 d    .     .  . . .
H1A  H   0.736726     0.375388     0.677408     0.045       Uiso 1 1 calc R     U  . . .
H1B  H   0.721790     0.254611     0.619142     0.045       Uiso 1 1 calc R     U  . . .
H1C  H   0.579781     0.375342     0.650564     0.045       Uiso 1 1 calc R     U  . . .
N2   N   0.71844(14)  0.44418(13)  0.50917(11)  0.0231(3)   Uani 1 1 d    .     .  . . .
C3   C   0.68569(16)  0.42883(15)  0.40839(13)  0.0218(3)   Uani 1 1 d    .     .  . . .
C4   C   0.61419(18)  0.33144(17)  0.39342(15)  0.0292(4)   Uani 1 1 d    .     .  . . .
H4   H   0.580911     0.262444     0.457182     0.035       Uiso 1 1 calc R     U  . . .
C5   C   0.5936(2)    0.33905(19)  0.28244(17)  0.0352(4)   Uani 1 1 d    .     .  . . .
H5   H   0.545845     0.273546     0.269869     0.042       Uiso 1 1 calc R     U  . . .
C6   C   0.6413(2)    0.44097(19)  0.18830(15)  0.0329(4)   Uani 1 1 d    .     .  . . .
H6   H   0.625073     0.443606     0.113212     0.039       Uiso 1 1 calc R     U  . . .
C7   C   0.71190(17)  0.53802(17)  0.20255(13)  0.0241(3)   Uani 1 1 d    .     .  . . .
H7   H   0.743673     0.607044     0.138090     0.029       Uiso 1 1 calc R     U  . . .
C8   C   0.73573(15)  0.53280(15)  0.31381(12)  0.0188(3)   Uani 1 1 d    .     .  . . .
C9   C   0.80278(15)  0.61357(15)  0.36202(12)  0.0171(3)   Uani 1 1 d    .     .  . . .
C10  C   0.87222(15)  0.72800(15)  0.31325(12)  0.0164(3)   Uani 1 1 d    .     .  . . .
C11  C   0.92552(16)  0.78055(15)  0.38745(12)  0.0197(3)   Uani 1 1 d    .     .  . . .
C12  C   0.91191(17)  0.72112(17)  0.50659(13)  0.0243(3)   Uani 1 1 d    .     .  . . .
H12  H   0.950717     0.758821     0.554507     0.029       Uiso 1 1 calc R     U  . . .
C13  C   0.84324(17)  0.60876(17)  0.55604(13)  0.0247(3)   Uani 1 1 d    .     .  . . .
H13  H   0.833823     0.569214     0.636899     0.030       Uiso 1 1 calc R     U  . . .
C14  C   0.78835(16)  0.55568(15)  0.48291(12)  0.0192(3)   Uani 1 1 d    .     .  . . .
O15  O   0.99809(12)  0.89220(12)  0.34169(10)  0.0255(3)   Uani 1 1 d    .     .  . . .
C16  C   0.9088(2)    1.02694(18)  0.35837(17)  0.0362(4)   Uani 1 1 d    .     .  . . .
H16A H   0.820071     1.048180     0.322998     0.054       Uiso 1 1 calc R     U  . . .
H16B H   0.964776     1.100792     0.322119     0.054       Uiso 1 1 calc R     U  . . .
H16C H   0.879930     1.024661     0.441474     0.054       Uiso 1 1 calc R     U  . . .
C21  C   0.6254(2)    1.16767(17) -0.10435(14)  0.0290(4)   Uani 1 1 d    .     .  . . .
H21A H   0.521860     1.183552    -0.112576     0.043       Uiso 1 1 calc R     U  . . .
H21B H   0.689464     1.125988    -0.167798     0.043       Uiso 1 1 calc R     U  . . .
H21C H   0.647817     1.258685    -0.106850     0.043       Uiso 1 1 calc R     U  . . .
N22  N   0.65083(14)  1.07094(13)  0.00569(10)  0.0218(3)   Uani 1 1 d    .     .  . . .
C23  C   0.55793(16)  1.07593(15)  0.11018(12)  0.0193(3)   Uani 1 1 d    .     .  . . .
C24  C   0.41558(17)  1.15939(16)  0.13203(14)  0.0251(3)   Uani 1 1 d    .     .  . . .
H24  H   0.371208     1.227988     0.071629     0.030       Uiso 1 1 calc R     U  . . .
C25  C   0.34138(18)  1.13849(17)  0.24511(15)  0.0280(4)   Uani 1 1 d    .     .  . . .
H25  H   0.243651     1.192599     0.261902     0.034       Uiso 1 1 calc R     U  . . .
C26  C   0.40691(17)  1.03955(17)  0.33527(14)  0.0264(3)   Uani 1 1 d    .     .  . . .
H26  H   0.353740     1.029124     0.412043     0.032       Uiso 1 1 calc R     U  . . .
C27  C   0.54827(16)  0.95672(16)  0.31390(13)  0.0210(3)   Uani 1 1 d    .     .  . . .
H27  H   0.592123     0.889739     0.375307     0.025       Uiso 1 1 calc R     U  . . .
C28  C   0.62554(15)  0.97342(14)  0.20007(12)  0.0171(3)   Uani 1 1 d    .     .  . . .
C29  C   0.76708(15)  0.90373(14)  0.14477(11)  0.0163(3)   Uani 1 1 d    .     .  . . .
C30  C   0.88253(15)  0.79351(14)  0.18686(12)  0.0163(3)   Uani 1 1 d    .     .  . . .
C31  C   1.00216(16)  0.74744(15)  0.10596(12)  0.0199(3)   Uani 1 1 d    .     .  . . .
C32  C   1.00999(17)  0.80908(17) -0.01293(13)  0.0242(3)   Uani 1 1 d    .     .  . . .
H32  H   1.093395     0.774136    -0.065548     0.029       Uiso 1 1 calc R     U  . . .
C33  C   0.89877(17)  0.91962(17) -0.05495(12)  0.0234(3)   Uani 1 1 d    .     .  . . .
H33  H   0.905075     0.962285    -0.135198     0.028       Uiso 1 1 calc R     U  . . .
C34  C   0.77697(16)  0.96608(15)  0.02498(12)  0.0188(3)   Uani 1 1 d    .     .  . . .
O35A O   1.11884(12)  0.64067(12)  0.14569(10)  0.0294(3)   Uani 0.870(4)   1 d    .  .  P   A 1
C36A C   1.1270(3)    0.5077(2)    0.12019(18)  0.0354(5)   Uani 0.870(4)   1 d    .  .  P   A 1
H36A H   1.211018     0.437223     0.150238     0.053       Uiso 0.870(4)   1 calc R  U  P   A 1
H36B H   1.035560     0.475901     0.156579     0.053       Uiso 0.870(4)   1 calc R  U  P   A 1
H36C H   1.140020     0.518335     0.036128     0.053       Uiso 0.870(4)   1 calc R  U  P   A 1
O35B O   1.11884(12)  0.64067(12)  0.14569(10)  0.0294(3)   Uani 0.130(4)   1 d    .  .  P   A 2
C36B C   1.2182(18)   0.5491(15)   0.0900(12)   0.0354(5)   Uani 0.130(4)   1 d    .  .  P   A 2
H36D H   1.286363     0.486898     0.141760     0.053       Uiso 0.130(4)   1 calc R  U  P   A 2
H36E H   1.167942     0.491242     0.065065     0.053       Uiso 0.130(4)   1 calc R  U  P   A 2
H36F H   1.273579     0.601440     0.022091     0.053       Uiso 0.130(4)   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
C1   N2   1.4538(19)  .           ?
C1   H1A  0.9800      .           ?
C1   H1B  0.9800      .           ?
C1   H1C  0.9800      .           ?
N2   C14  1.3807(19)  .           ?
N2   C3   1.382(2)    .           ?
C3   C4   1.396(2)    .           ?
C3   C8   1.421(2)    .           ?
C4   C5   1.383(3)    .           ?
C4   H4   0.9500      .           ?
C5   C6   1.398(3)    .           ?
C5   H5   0.9500      .           ?
C6   C7   1.384(2)    .           ?
C6   H6   0.9500      .           ?
C7   C8   1.403(2)    .           ?
C7   H7   0.9500      .           ?
C8   C9   1.447(2)    .           ?
C9   C10  1.405(2)    .           ?
C9   C14  1.4181(19)  .           ?
C10  C11  1.393(2)    .           ?
C10  C30  1.4928(18)  .           ?
C11  O15  1.3967(18)  .           ?
C11  C12  1.402(2)    .           ?
C12  C13  1.384(2)    .           ?
C12  H12  0.9500      .           ?
C13  C14  1.395(2)    .           ?
C13  H13  0.9500      .           ?
O15  C16  1.423(2)    .           ?
C16  H16A 0.9800      .           ?
C16  H16B 0.9800      .           ?
C16  H16C 0.9800      .           ?
C21  N22  1.4536(18)  .           ?
C21  H21A 0.9800      .           ?
C21  H21B 0.9800      .           ?
C21  H21C 0.9800      .           ?
N22  C23  1.3794(19)  .           ?
N22  C34  1.3831(19)  .           ?
C23  C24  1.397(2)    .           ?
C23  C28  1.4218(19)  .           ?
C24  C25  1.387(2)    .           ?
C24  H24  0.9500      .           ?
C25  C26  1.402(2)    .           ?
C25  H25  0.9500      .           ?
C26  C27  1.386(2)    .           ?
C26  H26  0.9500      .           ?
C27  C28  1.403(2)    .           ?
C27  H27  0.9500      .           ?
C28  C29  1.4455(19)  .           ?
C29  C30  1.4082(19)  .           ?
C29  C34  1.4153(19)  .           ?
C30  C31  1.390(2)    .           ?
C31  O35B 1.3905(18)  .           ?
C31  O35A 1.3905(18)  .           ?
C31  C32  1.405(2)    .           ?
C32  C33  1.384(2)    .           ?
C32  H32  0.9500      .           ?
C33  C34  1.396(2)    .           ?
C33  H33  0.9500      .           ?
O35A C36A 1.419(2)    .           ?
C36A H36A 0.9800      .           ?
C36A H36B 0.9800      .           ?
C36A H36C 0.9800      .           ?
O35B C36B 1.327(13)   .           ?
C36B H36D 0.9800      .           ?
C36B H36E 0.9800      .           ?
C36B H36F 0.9800      .           ?

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
N2   C1   H1A  109.5        .       .       ?
N2   C1   H1B  109.5        .       .       ?
H1A  C1   H1B  109.5        .       .       ?
N2   C1   H1C  109.5        .       .       ?
H1A  C1   H1C  109.5        .       .       ?
H1B  C1   H1C  109.5        .       .       ?
C14  N2   C3   108.81(12)   .       .       ?
C14  N2   C1   125.96(13)   .       .       ?
C3   N2   C1   125.22(14)   .       .       ?
N2   C3   C4   128.91(14)   .       .       ?
N2   C3   C8   109.31(13)   .       .       ?
C4   C3   C8   121.78(14)   .       .       ?
C5   C4   C3   117.61(15)   .       .       ?
C5   C4   H4   121.2        .       .       ?
C3   C4   H4   121.2        .       .       ?
C4   C5   C6   121.51(16)   .       .       ?
C4   C5   H5   119.2        .       .       ?
C6   C5   H5   119.2        .       .       ?
C7   C6   C5   121.19(16)   .       .       ?
C7   C6   H6   119.4        .       .       ?
C5   C6   H6   119.4        .       .       ?
C6   C7   C8   118.89(15)   .       .       ?
C6   C7   H7   120.6        .       .       ?
C8   C7   H7   120.6        .       .       ?
C7   C8   C3   119.03(14)   .       .       ?
C7   C8   C9   134.87(14)   .       .       ?
C3   C8   C9   106.10(12)   .       .       ?
C10  C9   C14  120.16(13)   .       .       ?
C10  C9   C8   133.25(13)   .       .       ?
C14  C9   C8   106.59(12)   .       .       ?
C11  C10  C9   117.68(12)   .       .       ?
C11  C10  C30  121.72(13)   .       .       ?
C9   C10  C30  120.56(12)   .       .       ?
C10  C11  O15  119.28(13)   .       .       ?
C10  C11  C12  121.49(14)   .       .       ?
O15  C11  C12  119.20(13)   .       .       ?
C13  C12  C11  121.52(14)   .       .       ?
C13  C12  H12  119.2        .       .       ?
C11  C12  H12  119.2        .       .       ?
C12  C13  C14  117.63(13)   .       .       ?
C12  C13  H13  121.2        .       .       ?
C14  C13  H13  121.2        .       .       ?
N2   C14  C13  129.28(13)   .       .       ?
N2   C14  C9   109.18(13)   .       .       ?
C13  C14  C9   121.52(14)   .       .       ?
C11  O15  C16  113.55(12)   .       .       ?
O15  C16  H16A 109.5        .       .       ?
O15  C16  H16B 109.5        .       .       ?
H16A C16  H16B 109.5        .       .       ?
O15  C16  H16C 109.5        .       .       ?
H16A C16  H16C 109.5        .       .       ?
H16B C16  H16C 109.5        .       .       ?
N22  C21  H21A 109.5        .       .       ?
N22  C21  H21B 109.5        .       .       ?
H21A C21  H21B 109.5        .       .       ?
N22  C21  H21C 109.5        .       .       ?
H21A C21  H21C 109.5        .       .       ?
H21B C21  H21C 109.5        .       .       ?
C23  N22  C34  108.53(12)   .       .       ?
C23  N22  C21  125.51(13)   .       .       ?
C34  N22  C21  125.78(13)   .       .       ?
N22  C23  C24  128.81(13)   .       .       ?
N22  C23  C28  109.49(13)   .       .       ?
C24  C23  C28  121.63(14)   .       .       ?
C25  C24  C23  117.58(14)   .       .       ?
C25  C24  H24  121.2        .       .       ?
C23  C24  H24  121.2        .       .       ?
C24  C25  C26  121.67(15)   .       .       ?
C24  C25  H25  119.2        .       .       ?
C26  C25  H25  119.2        .       .       ?
C27  C26  C25  120.88(15)   .       .       ?
C27  C26  H26  119.6        .       .       ?
C25  C26  H26  119.6        .       .       ?
C26  C27  C28  118.92(14)   .       .       ?
C26  C27  H27  120.5        .       .       ?
C28  C27  H27  120.5        .       .       ?
C27  C28  C23  119.30(13)   .       .       ?
C27  C28  C29  134.61(13)   .       .       ?
C23  C28  C29  106.05(12)   .       .       ?
C30  C29  C34  120.36(13)   .       .       ?
C30  C29  C28  133.05(12)   .       .       ?
C34  C29  C28  106.58(12)   .       .       ?
C31  C30  C29  117.24(12)   .       .       ?
C31  C30  C10  122.39(12)   .       .       ?
C29  C30  C10  120.35(12)   .       .       ?
C30  C31  O35B 118.27(13)   .       .       ?
C30  C31  O35A 118.27(13)   .       .       ?
C30  C31  C32  121.87(13)   .       .       ?
O35B C31  C32  119.82(13)   .       .       ?
O35A C31  C32  119.82(13)   .       .       ?
C33  C32  C31  121.37(14)   .       .       ?
C33  C32  H32  119.3        .       .       ?
C31  C32  H32  119.3        .       .       ?
C32  C33  C34  117.50(13)   .       .       ?
C32  C33  H33  121.3        .       .       ?
C34  C33  H33  121.3        .       .       ?
N22  C34  C33  129.01(13)   .       .       ?
N22  C34  C29  109.35(12)   .       .       ?
C33  C34  C29  121.63(13)   .       .       ?
C31  O35A C36A 113.34(13)   .       .       ?
O35A C36A H36A 109.5        .       .       ?
O35A C36A H36B 109.5        .       .       ?
H36A C36A H36B 109.5        .       .       ?
O35A C36A H36C 109.5        .       .       ?
H36A C36A H36C 109.5        .       .       ?
H36B C36A H36C 109.5        .       .       ?
C36B O35B C31  129.1(6)     .       .       ?
O35B C36B H36D 109.5        .       .       ?
O35B C36B H36E 109.5        .       .       ?
H36D C36B H36E 109.5        .       .       ?
O35B C36B H36F 109.5        .       .       ?
H36D C36B H36F 109.5        .       .       ?
H36E C36B H36F 109.5        .       .       ?

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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
C14  N2   C3   C4   -179.27(15)   .       .       .       .       ?
C1   N2   C3   C4      1.8(2)     .       .       .       .       ?
C14  N2   C3   C8      0.11(16)   .       .       .       .       ?
C1   N2   C3   C8   -178.79(13)   .       .       .       .       ?
N2   C3   C4   C5    179.45(15)   .       .       .       .       ?
C8   C3   C4   C5      0.1(2)     .       .       .       .       ?
C3   C4   C5   C6     -0.4(3)     .       .       .       .       ?
C4   C5   C6   C7      0.3(3)     .       .       .       .       ?
C5   C6   C7   C8      0.2(2)     .       .       .       .       ?
C6   C7   C8   C3     -0.5(2)     .       .       .       .       ?
C6   C7   C8   C9   -179.76(16)   .       .       .       .       ?
N2   C3   C8   C7   -179.11(13)   .       .       .       .       ?
C4   C3   C8   C7      0.3(2)     .       .       .       .       ?
N2   C3   C8   C9      0.36(16)   .       .       .       .       ?
C4   C3   C8   C9    179.79(13)   .       .       .       .       ?
C7   C8   C9   C10    -1.3(3)     .       .       .       .       ?
C3   C8   C9   C10   179.41(14)   .       .       .       .       ?
C7   C8   C9   C14   178.67(16)   .       .       .       .       ?
C3   C8   C9   C14    -0.67(15)   .       .       .       .       ?
C14  C9   C10  C11     0.19(19)   .       .       .       .       ?
C8   C9   C10  C11  -179.89(14)   .       .       .       .       ?
C14  C9   C10  C30  -177.51(12)   .       .       .       .       ?
C8   C9   C10  C30     2.4(2)     .       .       .       .       ?
C9   C10  C11  O15   178.60(12)   .       .       .       .       ?
C30  C10  C11  O15    -3.7(2)     .       .       .       .       ?
C9   C10  C11  C12     0.5(2)     .       .       .       .       ?
C30  C10  C11  C12   178.22(13)   .       .       .       .       ?
C10  C11  C12  C13    -0.8(2)     .       .       .       .       ?
O15  C11  C12  C13  -178.90(13)   .       .       .       .       ?
C11  C12  C13  C14     0.4(2)     .       .       .       .       ?
C3   N2   C14  C13  -179.05(14)   .       .       .       .       ?
C1   N2   C14  C13    -0.2(2)     .       .       .       .       ?
C3   N2   C14  C9     -0.55(16)   .       .       .       .       ?
C1   N2   C14  C9    178.34(13)   .       .       .       .       ?
C12  C13  C14  N2    178.73(14)   .       .       .       .       ?
C12  C13  C14  C9      0.4(2)     .       .       .       .       ?
C10  C9   C14  N2   -179.31(12)   .       .       .       .       ?
C8   C9   C14  N2      0.76(15)   .       .       .       .       ?
C10  C9   C14  C13    -0.7(2)     .       .       .       .       ?
C8   C9   C14  C13   179.40(13)   .       .       .       .       ?
C10  C11  O15  C16   102.08(16)   .       .       .       .       ?
C12  C11  O15  C16   -79.81(17)   .       .       .       .       ?
C34  N22  C23  C24  -176.16(14)   .       .       .       .       ?
C21  N22  C23  C24     8.5(2)     .       .       .       .       ?
C34  N22  C23  C28     0.80(16)   .       .       .       .       ?
C21  N22  C23  C28  -174.54(13)   .       .       .       .       ?
N22  C23  C24  C25   176.36(14)   .       .       .       .       ?
C28  C23  C24  C25    -0.3(2)     .       .       .       .       ?
C23  C24  C25  C26     1.3(2)     .       .       .       .       ?
C24  C25  C26  C27    -1.2(2)     .       .       .       .       ?
C25  C26  C27  C28     0.1(2)     .       .       .       .       ?
C26  C27  C28  C23     0.9(2)     .       .       .       .       ?
C26  C27  C28  C29  -176.35(15)   .       .       .       .       ?
N22  C23  C28  C27  -178.02(13)   .       .       .       .       ?
C24  C23  C28  C27    -0.8(2)     .       .       .       .       ?
N22  C23  C28  C29    -0.06(15)   .       .       .       .       ?
C24  C23  C28  C29   177.15(13)   .       .       .       .       ?
C27  C28  C29  C30    -1.8(3)     .       .       .       .       ?
C23  C28  C29  C30  -179.27(14)   .       .       .       .       ?
C27  C28  C29  C34   176.83(15)   .       .       .       .       ?
C23  C28  C29  C34    -0.67(15)   .       .       .       .       ?
C34  C29  C30  C31    -1.74(19)   .       .       .       .       ?
C28  C29  C30  C31   176.70(14)   .       .       .       .       ?
C34  C29  C30  C10   179.86(13)   .       .       .       .       ?
C28  C29  C30  C10    -1.7(2)     .       .       .       .       ?
C11  C10  C30  C31    91.18(17)   .       .       .       .       ?
C9   C10  C30  C31   -91.21(17)   .       .       .       .       ?
C11  C10  C30  C29   -90.50(17)   .       .       .       .       ?
C9   C10  C30  C29    87.11(17)   .       .       .       .       ?
C29  C30  C31  O35B  178.73(12)   .       .       .       .       ?
C10  C30  C31  O35B   -2.9(2)     .       .       .       .       ?
C29  C30  C31  O35A  178.73(12)   .       .       .       .       ?
C10  C30  C31  O35A   -2.9(2)     .       .       .       .       ?
C29  C30  C31  C32     1.0(2)     .       .       .       .       ?
C10  C30  C31  C32   179.41(13)   .       .       .       .       ?
C30  C31  C32  C33     0.4(2)     .       .       .       .       ?
O35B C31  C32  C33  -177.25(14)   .       .       .       .       ?
O35A C31  C32  C33  -177.25(14)   .       .       .       .       ?
C31  C32  C33  C34    -1.1(2)     .       .       .       .       ?
C23  N22  C34  C33   177.59(15)   .       .       .       .       ?
C21  N22  C34  C33    -7.1(2)     .       .       .       .       ?
C23  N22  C34  C29    -1.23(16)   .       .       .       .       ?
C21  N22  C34  C29   174.09(13)   .       .       .       .       ?
C32  C33  C34  N22  -178.30(14)   .       .       .       .       ?
C32  C33  C34  C29     0.4(2)     .       .       .       .       ?
C30  C29  C34  N22   179.99(12)   .       .       .       .       ?
C28  C29  C34  N22     1.17(15)   .       .       .       .       ?
C30  C29  C34  C33     1.1(2)     .       .       .       .       ?
C28  C29  C34  C33  -177.76(13)   .       .       .       .       ?
C30  C31  O35A C36A  108.22(17)   .       .       .       .       ?
C32  C31  O35A C36A  -74.04(19)   .       .       .       .       ?
C30  C31  O35B C36B  156.1(10)    .       .       .       .       ?
C32  C31  O35B C36B  -26.2(10)    .       .       .       .       ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR SCK097                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
