################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#         CIF file created and formatted by CRYSCALC (ver. June 2019)          #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of archive creation: 22-07-2019 at 15:25:15                             #
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 22 juillet 2019                                          #
# Experimenter      : Marie Cordier                                            #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX/ISCR (UMR6226 Rennes)                              #
# CDIFX ID          : 19-xxx                                                   #
# Sample ID         : SCK129                                                   #
# Proposer          : J. Crassous [OMC/ISCR]                                   #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Please use the following crystallographer details for CIF file deposition    #
# at CCDC or FIZ Karsruhe :                                                    #
#                                                                              #
# Crystallographer name : Marie CORDIER                                        #
# Publishing name :       Marie CORDIER                                        #
# Email adress :          marie.cordier@univ-rennes1.fr                        #
# Affiliation :           CDIFX ISCR CNRS Univ Rennes                          #
# Country :               France                                               #
# ORCID ID :              0000-0003-0917-2725                                  #
#                                                                              #
# Please use the following address for further publication:                    #
#                                                                              #
# Marie Cordier                                                                #
# Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) UMR 6226 #
# F-35000 Rennes, France                                                       #
#                                                                              #
################################################################################


data_SCK129

#------------------------------------------------------------------------------#
# Date of experiment: 22 juillet 2019                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C35 H36 N2 O2'
_chemical_formula_sum                 'C35 H36 N2 O2'
_chemical_formula_weight               516.66
_chemical_compound_source             'synthesis as described'

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

_space_group_crystal_system              monoclinic
_space_group_name_H-M_alt                'P 21/n'
_space_group_name_Hall                   '-P 2yn'
_space_group_IT_number                    14
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'


_diffrn_orient_matrix_UB_11  -0.0540905
_diffrn_orient_matrix_UB_21   0.0016464
_diffrn_orient_matrix_UB_31  -0.0260461
_diffrn_orient_matrix_UB_12   0.0181772
_diffrn_orient_matrix_UB_22  -0.0887938
_diffrn_orient_matrix_UB_32  -0.0433618
_diffrn_orient_matrix_UB_13  -0.0311005
_diffrn_orient_matrix_UB_23  -0.0260369
_diffrn_orient_matrix_UB_33   0.0402795

_cell_length_a                         16.902(3)
_cell_length_b                         9.9528(18)
_cell_length_c                         17.758(2)
_cell_angle_alpha                      90
_cell_angle_beta                       99.900(6)
_cell_angle_gamma                      90
_cell_volume                           2942.8(8)
_cell_formula_units_Z                 4
_cell_measurement_temperature         150
_cell_measurement_reflns_used          9820                                                            
_cell_measurement_theta_min            2.3840                                                          
_cell_measurement_theta_max            27.5700                                                         
_cell_measurement_wavelength        0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#
 
_exptl_crystal_description             prism
_exptl_crystal_colour                  yellow
_exptl_crystal_size_max                 0.660
_exptl_crystal_size_mid                 0.650
_exptl_crystal_size_min                 0.200
_exptl_crystal_density_meas           ?                               
_exptl_crystal_density_diffrn         1.166                           
_exptl_crystal_density_method         ?                               
_exptl_crystal_F_000                  1104                            
_exptl_special_details
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu                         0.072
_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                         0.593
_exptl_absorpt_correction_T_max                         0.986

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#
 
_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
_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_reflns_av_r_equivalents         0.0735
_diffrn_reflns_av_uneti/neti            0.0670
_diffrn_reflns_number                   23327
_diffrn_reflns_limit_h_min              -21
_diffrn_reflns_limit_h_max              21
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -23
_diffrn_reflns_limit_l_max              22
_diffrn_reflns_theta_min                2.354
_diffrn_reflns_theta_max                27.519
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full    0.986
_diffrn_measured_fraction_theta_max     0.981
_reflns_number_total                    6630
_reflns_number_gt                       4505
_reflns_threshold_expression            >2sigma(I)
_reflns_Friedel_coverage                0.000
_reflns_Friedel_fraction_max            .
_reflns_Friedel_fraction_full           .

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

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#
 
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_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)+(0.1367P)²+1.6888P] 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                6630
_refine_ls_number_parameters            383
_refine_ls_number_restraints            52
_refine_ls_R_factor_all                 0.1255
_refine_ls_R_factor_gt                  0.0917
_refine_ls_wR_factor_ref                0.2641
_refine_ls_wR_factor_gt                 0.2346
_refine_ls_goodness_of_fit_ref          1.078
_refine_ls_restrained_S_all             1.108
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.507
_refine_diff_density_min                -0.425
_refine_diff_density_rms                0.101

#------------------------------------------------------------------------------#
#               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
O1   O   0.45341(13)  0.6853(2)    0.73606(11)  0.0532(6)   Uani 1 1 d    .     .  . . . 
O2   O   0.46385(12)  0.4667(2)    0.78664(11)  0.0536(6)   Uani 1 1 d    .     .  . . . 
N1   N   0.13254(14)  0.5850(3)    0.63321(14)  0.0477(6)   Uani 1 1 d    .     .  . . . 
N2   N   0.48656(14)  0.2858(3)    0.49909(14)  0.0474(6)   Uani 1 1 d    .     .  . . . 
C1   C   0.4870(2)    0.6019(4)    0.79760(18)  0.0619(9)   Uani 1 1 d    .     .  . . . 
H1A  H   0.546269     0.607783     0.804555     0.074       Uiso 1 1 calc R     U  . . . 
H1B  H   0.470239     0.635268     0.844981     0.074       Uiso 1 1 calc R     U  . . . 
C2   C   0.37092(18)  0.6630(3)    0.71102(15)  0.0457(7)   Uani 1 1 d    .     .  . . . 
C3   C   0.3166(2)    0.7569(3)    0.72863(18)  0.0555(8)   Uani 1 1 d    .     .  . . . 
H3   H   0.335648     0.833825     0.757914     0.067       Uiso 1 1 calc R     U  . . . 
C4   C   0.2351(2)    0.7403(3)    0.70417(18)  0.0556(8)   Uani 1 1 d    .     .  . . . 
H4   H   0.197315     0.804772     0.715397     0.067       Uiso 1 1 calc R     U  . . . 
C5   C   0.21088(17)  0.6255(3)    0.66260(15)  0.0431(6)   Uani 1 1 d    .     .  . . . 
C6   C   0.26524(15)  0.5275(3)    0.64432(13)  0.0360(6)   Uani 1 1 d    .     .  . . . 
C7   C   0.34867(15)  0.5488(3)    0.66723(13)  0.0372(6)   Uani 1 1 d    .     .  . . . 
C8   C   0.0606(2)    0.6529(4)    0.6467(2)    0.0728(11)  Uani 1 1 d    .     .  . . . 
H8A  H   0.017807     0.640669     0.602439     0.109       Uiso 1 1 calc R     U  . . . 
H8B  H   0.071688     0.748993     0.654652     0.109       Uiso 1 1 calc R     U  . . . 
H8C  H   0.043444     0.615073     0.692296     0.109       Uiso 1 1 calc R     U  . . . 
C9   C   0.13592(15)  0.4612(3)    0.59921(14)  0.0393(6)   Uani 1 1 d    .     .  . . . 
C10  C   0.07340(16)  0.3791(3)    0.56322(16)  0.0472(7)   Uani 1 1 d    .     .  . . . 
H10  H   0.018960     0.406628     0.558644     0.057       Uiso 1 1 calc R     U  . . . 
C11  C   0.09296(16)  0.2586(3)    0.53495(17)  0.0462(7)   Uani 1 1 d    .     .  . . . 
H11  H   0.050807     0.202627     0.510312     0.055       Uiso 1 1 calc R     U  . . . 
C12  C   0.17295(16)  0.2129(3)    0.54050(15)  0.0408(6)   Uani 1 1 d    .     .  . . . 
C13  C   0.23395(15)  0.2960(3)    0.57610(14)  0.0364(6)   Uani 1 1 d    .     .  . . . 
H13  H   0.288204     0.267407     0.580900     0.044       Uiso 1 1 calc R     U  . . . 
C14  C   0.21683(14)  0.4208(3)    0.60491(13)  0.0343(5)   Uani 1 1 d    .     .  . . . 
C15  C   0.19059(18)  0.0778(3)    0.50703(18)  0.0621(7)   Uani 1 1 d    D     .  . . . 
C16A C   0.1483(6)   -0.0318(10)   0.5482(6)    0.0621(7)   Uani 0.368(3)   1 d    .  .  P   A 1 
H16A H   0.169362    -0.029472     0.603107     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H16B H   0.158392    -0.120398     0.527701     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H16C H   0.090309    -0.014604     0.539595     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
C17A C   0.1539(7)    0.0738(10)   0.4199(6)    0.0621(7)   Uani 0.368(3)   1 d    .  .  P   A 1 
H17A H   0.096471     0.052851     0.413678     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H17B H   0.181142     0.004488     0.394608     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H17C H   0.161074     0.161425     0.396874     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
C18A C   0.2800(6)    0.0474(11)   0.5127(7)    0.0621(7)   Uani 0.368(3)   1 d    .  .  P   A 1 
H18A H   0.303150     0.107800     0.478741     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H18B H   0.286926    -0.045974     0.497582     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
H18C H   0.307235     0.060846     0.565515     0.093       Uiso 0.368(3)   1 calc R  U  P   A 1 
C16B C   0.2723(3)    0.0189(8)    0.5460(5)    0.0621(7)   Uani 0.442(3)   1 d    D  .  P   A 2 
H16D H   0.315470     0.081773     0.540081     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H16E H   0.281620    -0.067081     0.522139     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H16F H   0.271597     0.004915     0.600530     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
C17B C   0.1280(4)   -0.0316(7)    0.5173(6)    0.0621(7)   Uani 0.442(3)   1 d    D  .  P   A 2 
H17D H   0.123229    -0.037931     0.571391     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H17E H   0.145408    -0.118354     0.499805     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H17F H   0.075774    -0.007545     0.487129     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
C18B C   0.1904(6)    0.0998(8)    0.4206(2)    0.0621(7)   Uani 0.442(3)   1 d    D  .  P   A 2 
H18D H   0.140924     0.146083     0.397706     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H18E H   0.193275     0.012611     0.395505     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
H18F H   0.236906     0.154465     0.413907     0.093       Uiso 0.442(3)   1 calc R  U  P   A 2 
C16C C   0.2364(10)  -0.0070(13)   0.5738(6)    0.0621(7)   Uani 0.190(3)   1 d    D  .  P   A 3 
H16G H   0.286827     0.038010     0.595140     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H16H H   0.248001    -0.096100     0.554926     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H16I H   0.203208    -0.016545     0.613698     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
C17C C   0.1139(6)   -0.0014(15)   0.4724(11)   0.0621(7)   Uani 0.190(3)   1 d    D  .  P   A 3 
H17G H   0.077556    -0.005780     0.509779     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H17H H   0.128817    -0.092645     0.459508     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H17I H   0.087011     0.044178     0.426128     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
C18C C   0.2463(7)    0.1004(18)   0.4474(6)    0.0621(7)   Uani 0.190(3)   1 d    D  .  P   A 3 
H18G H   0.224042     0.171735     0.411922     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H18H H   0.250268     0.017118     0.418874     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
H18I H   0.299845     0.126817     0.473682     0.093       Uiso 0.190(3)   1 calc R  U  P   A 3 
C19  C   0.47121(16)  0.4169(3)    0.71447(15)  0.0440(7)   Uani 1 1 d    .     .  . . . 
C20  C   0.53303(17)  0.3298(3)    0.70824(18)  0.0529(8)   Uani 1 1 d    .     .  . . . 
H20  H   0.569963     0.305296     0.752680     0.063       Uiso 1 1 calc R     U  . . . 
C21  C   0.54188(17)  0.2780(3)    0.63891(19)  0.0517(7)   Uani 1 1 d    .     .  . . . 
H21  H   0.583655     0.216249     0.634431     0.062       Uiso 1 1 calc R     U  . . . 
C22  C   0.48733(15)  0.3192(3)    0.57479(15)  0.0413(6)   Uani 1 1 d    .     .  . . . 
C23  C   0.42305(14)  0.4077(3)    0.57994(14)  0.0346(5)   Uani 1 1 d    .     .  . . . 
C24  C   0.41270(14)  0.4557(3)    0.65224(14)  0.0360(6)   Uani 1 1 d    .     .  . . . 
C25  C   0.5457(2)    0.2046(4)    0.4706(2)    0.0662(10)  Uani 1 1 d    .     .  . . . 
H25A H   0.597876     0.214863     0.504058     0.099       Uiso 1 1 calc R     U  . . . 
H25B H   0.550170     0.233651     0.418728     0.099       Uiso 1 1 calc R     U  . . . 
H25C H   0.529352     0.110048     0.469555     0.099       Uiso 1 1 calc R     U  . . . 
C26  C   0.38177(15)  0.4299(3)    0.50213(13)  0.0339(5)   Uani 1 1 d    .     .  . . . 
C27  C   0.31456(15)  0.5034(3)    0.46900(13)  0.0345(5)   Uani 1 1 d    .     .  . . . 
H27  H   0.287049     0.557150     0.500379     0.041       Uiso 1 1 calc R     U  . . . 
C28  C   0.28723(16)  0.4989(3)    0.39049(14)  0.0397(6)   Uani 1 1 d    .     .  . . . 
C29  C   0.33146(19)  0.4226(3)    0.34578(16)  0.0494(7)   Uani 1 1 d    .     .  . . . 
H29  H   0.314164     0.421023     0.291975     0.059       Uiso 1 1 calc R     U  . . . 
C30  C   0.39845(19)  0.3502(3)    0.37603(16)  0.0493(7)   Uani 1 1 d    .     .  . . . 
H30  H   0.427038     0.299555     0.344145     0.059       Uiso 1 1 calc R     U  . . . 
C31  C   0.42324(16)  0.3533(3)    0.45492(15)  0.0399(6)   Uani 1 1 d    .     .  . . . 
C32  C   0.21073(18)  0.5731(3)    0.35400(17)  0.0506(7)   Uani 1 1 d    D     U  . . . 
C33A C   0.1665(6)    0.6394(11)   0.4145(5)    0.086(3)    Uani 0.567(9)   1 d    .  U  P   B 1 
H33A H   0.201157     0.708096     0.442695     0.129       Uiso 0.567(9)   1 calc R  U  P   B 1 
H33B H   0.153907     0.570706     0.450104     0.129       Uiso 0.567(9)   1 calc R  U  P   B 1 
H33C H   0.116671     0.681206     0.388631     0.129       Uiso 0.567(9)   1 calc R  U  P   B 1 
C34A C   0.2277(6)    0.6757(12)   0.3004(7)    0.108(4)    Uani 0.567(9)   1 d    .  U  P   B 1 
H34A H   0.268332     0.737813     0.326583     0.162       Uiso 0.567(9)   1 calc R  U  P   B 1 
H34B H   0.178322     0.725460     0.281017     0.162       Uiso 0.567(9)   1 calc R  U  P   B 1 
H34C H   0.247681     0.632895     0.257715     0.162       Uiso 0.567(9)   1 calc R  U  P   B 1 
C35A C   0.1504(5)    0.4667(10)   0.3161(7)    0.106(3)    Uani 0.567(9)   1 d    .  U  P   B 1 
H35A H   0.096375     0.505826     0.305809     0.159       Uiso 0.567(9)   1 calc R  U  P   B 1 
H35B H   0.150744     0.389543     0.350416     0.159       Uiso 0.567(9)   1 calc R  U  P   B 1 
H35C H   0.165635     0.437163     0.267916     0.159       Uiso 0.567(9)   1 calc R  U  P   B 1 
C33B C   0.1449(7)    0.5503(18)   0.3948(8)    0.101(4)    Uani 0.433(9)   1 d    D  U  P   B 2 
H33D H   0.094767     0.582011     0.363801     0.152       Uiso 0.433(9)   1 calc R  U  P   B 2 
H33E H   0.154757     0.599404     0.443351     0.152       Uiso 0.433(9)   1 calc R  U  P   B 2 
H33F H   0.140579     0.454013     0.404912     0.152       Uiso 0.433(9)   1 calc R  U  P   B 2 
C34B C   0.2289(6)    0.7251(10)   0.3564(9)    0.089(4)    Uani 0.433(9)   1 d    D  U  P   B 2 
H34D H   0.180545     0.774480     0.333393     0.134       Uiso 0.433(9)   1 calc R  U  P   B 2 
H34E H   0.272249     0.743629     0.327682     0.134       Uiso 0.433(9)   1 calc R  U  P   B 2 
H34F H   0.245270     0.753689     0.409579     0.134       Uiso 0.433(9)   1 calc R  U  P   B 2 
C35B C   0.1862(9)    0.5458(15)   0.2680(6)    0.110(5)    Uani 0.433(9)   1 d    D  U  P   B 2 
H35D H   0.173758     0.450228     0.259851     0.165       Uiso 0.433(9)   1 calc R  U  P   B 2 
H35E H   0.230579     0.570287     0.241669     0.165       Uiso 0.433(9)   1 calc R  U  P   B 2 
H35F H   0.138776     0.599552     0.247696     0.165       Uiso 0.433(9)   1 calc R  U  P   B 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
O1   C2   1.406(4)    .           ?           
O1   C1   1.411(4)    .           ?           
O2   C19  1.399(3)    .           ?           
O2   C1   1.405(4)    .           ?           
N1   C9   1.377(4)    .           ?           
N1   C5   1.397(4)    .           ?           
N1   C8   1.448(4)    .           ?           
N2   C22  1.383(4)    .           ?           
N2   C31  1.387(4)    .           ?           
N2   C25  1.444(4)    .           ?           
C1   H1A  0.9900      .           ?           
C1   H1B  0.9900      .           ?           
C2   C3   1.382(4)    .           ?           
C2   C7   1.392(4)    .           ?           
C3   C4   1.383(5)    .           ?           
C3   H3   0.9500      .           ?           
C4   C5   1.383(4)    .           ?           
C4   H4   0.9500      .           ?           
C5   C6   1.415(4)    .           ?           
C6   C7   1.415(4)    .           ?           
C6   C14  1.446(4)    .           ?           
C7   C24  1.484(4)    .           ?           
C8   H8A  0.9800      .           ?           
C8   H8B  0.9800      .           ?           
C8   H8C  0.9800      .           ?           
C9   C10  1.400(4)    .           ?           
C9   C14  1.412(3)    .           ?           
C10  C11  1.363(4)    .           ?           
C10  H10  0.9500      .           ?           
C11  C12  1.414(4)    .           ?           
C11  H11  0.9500      .           ?           
C12  C13  1.387(4)    .           ?           
C12  C15  1.521(4)    .           ?           
C13  C14  1.392(4)    .           ?           
C13  H13  0.9500      .           ?           
C15  C18A 1.527(10)   .           ?           
C15  C18C 1.5500(5)   .           ?           
C15  C17C 1.5500(5)   .           ?           
C15  C16C 1.5500(4)   .           ?           
C15  C16B 1.5500(5)   .           ?           
C15  C17B 1.5500(5)   .           ?           
C15  C18B 1.5500(4)   .           ?           
C15  C16A 1.554(11)   .           ?           
C15  C17A 1.565(11)   .           ?           
C16A H16A 0.9800      .           ?           
C16A H16B 0.9800      .           ?           
C16A H16C 0.9800      .           ?           
C17A H17A 0.9800      .           ?           
C17A H17B 0.9800      .           ?           
C17A H17C 0.9800      .           ?           
C18A H18A 0.9800      .           ?           
C18A H18B 0.9800      .           ?           
C18A H18C 0.9800      .           ?           
C16B H16D 0.9800      .           ?           
C16B H16E 0.9800      .           ?           
C16B H16F 0.9800      .           ?           
C17B H17D 0.9800      .           ?           
C17B H17E 0.9800      .           ?           
C17B H17F 0.9800      .           ?           
C18B H18D 0.9800      .           ?           
C18B H18E 0.9800      .           ?           
C18B H18F 0.9800      .           ?           
C16C H16G 0.9800      .           ?           
C16C H16H 0.9800      .           ?           
C16C H16I 0.9800      .           ?           
C17C H17G 0.9800      .           ?           
C17C H17H 0.9800      .           ?           
C17C H17I 0.9800      .           ?           
C18C H18G 0.9800      .           ?           
C18C H18H 0.9800      .           ?           
C18C H18I 0.9800      .           ?           
C19  C20  1.377(4)    .           ?           
C19  C24  1.404(4)    .           ?           
C20  C21  1.366(5)    .           ?           
C20  H20  0.9500      .           ?           
C21  C22  1.398(4)    .           ?           
C21  H21  0.9500      .           ?           
C22  C23  1.414(4)    .           ?           
C23  C24  1.409(3)    .           ?           
C23  C26  1.454(3)    .           ?           
C25  H25A 0.9800      .           ?           
C25  H25B 0.9800      .           ?           
C25  H25C 0.9800      .           ?           
C26  C27  1.393(4)    .           ?           
C26  C31  1.406(3)    .           ?           
C27  C28  1.392(3)    .           ?           
C27  H27  0.9500      .           ?           
C28  C29  1.404(4)    .           ?           
C28  C32  1.533(4)    .           ?           
C29  C30  1.371(4)    .           ?           
C29  H29  0.9500      .           ?           
C30  C31  1.392(4)    .           ?           
C30  H30  0.9500      .           ?           
C32  C33B 1.446(11)   .           ?           
C32  C34A 1.457(9)    .           ?           
C32  C35B 1.536(11)   .           ?           
C32  C34B 1.542(11)   .           ?           
C32  C35A 1.543(9)    .           ?           
C32  C33A 1.556(9)    .           ?           
C33A H33A 0.9800      .           ?           
C33A H33B 0.9800      .           ?           
C33A H33C 0.9800      .           ?           
C34A H34A 0.9800      .           ?           
C34A H34B 0.9800      .           ?           
C34A H34C 0.9800      .           ?           
C35A H35A 0.9800      .           ?           
C35A H35B 0.9800      .           ?           
C35A H35C 0.9800      .           ?           
C33B H33D 0.9800      .           ?           
C33B H33E 0.9800      .           ?           
C33B H33F 0.9800      .           ?           
C34B H34D 0.9800      .           ?           
C34B H34E 0.9800      .           ?           
C34B H34F 0.9800      .           ?           
C35B H35D 0.9800      .           ?           
C35B H35E 0.9800      .           ?           
C35B H35F 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
C2   O1   C1   113.4(2)     .       .       ?       
C19  O2   C1   113.6(2)     .       .       ?       
C9   N1   C5   108.3(2)     .       .       ?       
C9   N1   C8   126.1(3)     .       .       ?       
C5   N1   C8   125.0(3)     .       .       ?       
C22  N2   C31  108.1(2)     .       .       ?       
C22  N2   C25  125.8(3)     .       .       ?       
C31  N2   C25  125.9(3)     .       .       ?       
O2   C1   O1   113.0(2)     .       .       ?       
O2   C1   H1A  109.0        .       .       ?       
O1   C1   H1A  109.0        .       .       ?       
O2   C1   H1B  109.0        .       .       ?       
O1   C1   H1B  109.0        .       .       ?       
H1A  C1   H1B  107.8        .       .       ?       
C3   C2   C7   123.5(3)     .       .       ?       
C3   C2   O1   118.9(3)     .       .       ?       
C7   C2   O1   117.6(3)     .       .       ?       
C2   C3   C4   120.9(3)     .       .       ?       
C2   C3   H3   119.6        .       .       ?       
C4   C3   H3   119.6        .       .       ?       
C3   C4   C5   117.0(3)     .       .       ?       
C3   C4   H4   121.5        .       .       ?       
C5   C4   H4   121.5        .       .       ?       
C4   C5   N1   127.7(3)     .       .       ?       
C4   C5   C6   123.2(3)     .       .       ?       
N1   C5   C6   109.1(2)     .       .       ?       
C7   C6   C5   119.0(2)     .       .       ?       
C7   C6   C14  134.6(2)     .       .       ?       
C5   C6   C14  106.4(2)     .       .       ?       
C2   C7   C6   116.3(2)     .       .       ?       
C2   C7   C24  118.4(2)     .       .       ?       
C6   C7   C24  125.2(2)     .       .       ?       
N1   C8   H8A  109.5        .       .       ?       
N1   C8   H8B  109.5        .       .       ?       
H8A  C8   H8B  109.5        .       .       ?       
N1   C8   H8C  109.5        .       .       ?       
H8A  C8   H8C  109.5        .       .       ?       
H8B  C8   H8C  109.5        .       .       ?       
N1   C9   C10  129.6(2)     .       .       ?       
N1   C9   C14  109.6(2)     .       .       ?       
C10  C9   C14  120.8(3)     .       .       ?       
C11  C10  C9   118.0(2)     .       .       ?       
C11  C10  H10  121.0        .       .       ?       
C9   C10  H10  121.0        .       .       ?       
C10  C11  C12  123.2(3)     .       .       ?       
C10  C11  H11  118.4        .       .       ?       
C12  C11  H11  118.4        .       .       ?       
C13  C12  C11  117.8(3)     .       .       ?       
C13  C12  C15  121.7(2)     .       .       ?       
C11  C12  C15  120.4(2)     .       .       ?       
C12  C13  C14  121.0(2)     .       .       ?       
C12  C13  H13  119.5        .       .       ?       
C14  C13  H13  119.5        .       .       ?       
C13  C14  C9   119.2(2)     .       .       ?       
C13  C14  C6   134.2(2)     .       .       ?       
C9   C14  C6   106.6(2)     .       .       ?       
C12  C15  C18A 114.0(4)     .       .       ?       
C12  C15  C18C 108.7(7)     .       .       ?       
C12  C15  C17C 113.5(6)     .       .       ?       
C18C C15  C17C 111.6(9)     .       .       ?       
C12  C15  C16C 106.7(6)     .       .       ?       
C18C C15  C16C 108.7(9)     .       .       ?       
C17C C15  C16C 107.5(10)    .       .       ?       
C12  C15  C16B 112.3(4)     .       .       ?       
C12  C15  C17B 113.0(4)     .       .       ?       
C16B C15  C17B 104.9(5)     .       .       ?       
C12  C15  C18B 107.2(4)     .       .       ?       
C16B C15  C18B 110.2(5)     .       .       ?       
C17B C15  C18B 109.3(5)     .       .       ?       
C12  C15  C16A 107.5(5)     .       .       ?       
C18A C15  C16A 111.1(6)     .       .       ?       
C12  C15  C17A 109.7(4)     .       .       ?       
C18A C15  C17A 106.3(6)     .       .       ?       
C16A C15  C17A 108.1(6)     .       .       ?       
C15  C16A H16A 109.5        .       .       ?       
C15  C16A H16B 109.5        .       .       ?       
H16A C16A H16B 109.5        .       .       ?       
C15  C16A H16C 109.5        .       .       ?       
H16A C16A H16C 109.5        .       .       ?       
H16B C16A H16C 109.5        .       .       ?       
C15  C17A H17A 109.5        .       .       ?       
C15  C17A H17B 109.5        .       .       ?       
H17A C17A H17B 109.5        .       .       ?       
C15  C17A H17C 109.5        .       .       ?       
H17A C17A H17C 109.5        .       .       ?       
H17B C17A H17C 109.5        .       .       ?       
C15  C18A H18A 109.5        .       .       ?       
C15  C18A H18B 109.5        .       .       ?       
H18A C18A H18B 109.5        .       .       ?       
C15  C18A H18C 109.5        .       .       ?       
H18A C18A H18C 109.5        .       .       ?       
H18B C18A H18C 109.5        .       .       ?       
C15  C16B H16D 109.5        .       .       ?       
C15  C16B H16E 109.5        .       .       ?       
H16D C16B H16E 109.5        .       .       ?       
C15  C16B H16F 109.5        .       .       ?       
H16D C16B H16F 109.5        .       .       ?       
H16E C16B H16F 109.5        .       .       ?       
C15  C17B H17D 109.5        .       .       ?       
C15  C17B H17E 109.5        .       .       ?       
H17D C17B H17E 109.5        .       .       ?       
C15  C17B H17F 109.5        .       .       ?       
H17D C17B H17F 109.5        .       .       ?       
H17E C17B H17F 109.5        .       .       ?       
C15  C18B H18D 109.5        .       .       ?       
C15  C18B H18E 109.5        .       .       ?       
H18D C18B H18E 109.5        .       .       ?       
C15  C18B H18F 109.5        .       .       ?       
H18D C18B H18F 109.5        .       .       ?       
H18E C18B H18F 109.5        .       .       ?       
C15  C16C H16G 109.5        .       .       ?       
C15  C16C H16H 109.5        .       .       ?       
H16G C16C H16H 109.5        .       .       ?       
C15  C16C H16I 109.5        .       .       ?       
H16G C16C H16I 109.5        .       .       ?       
H16H C16C H16I 109.5        .       .       ?       
C15  C17C H17G 109.5        .       .       ?       
C15  C17C H17H 109.5        .       .       ?       
H17G C17C H17H 109.5        .       .       ?       
C15  C17C H17I 109.5        .       .       ?       
H17G C17C H17I 109.5        .       .       ?       
H17H C17C H17I 109.5        .       .       ?       
C15  C18C H18G 109.5        .       .       ?       
C15  C18C H18H 109.5        .       .       ?       
H18G C18C H18H 109.5        .       .       ?       
C15  C18C H18I 109.5        .       .       ?       
H18G C18C H18I 109.5        .       .       ?       
H18H C18C H18I 109.5        .       .       ?       
C20  C19  O2   119.0(2)     .       .       ?       
C20  C19  C24  123.4(3)     .       .       ?       
O2   C19  C24  117.5(3)     .       .       ?       
C21  C20  C19  120.8(3)     .       .       ?       
C21  C20  H20  119.6        .       .       ?       
C19  C20  H20  119.6        .       .       ?       
C20  C21  C22  117.7(3)     .       .       ?       
C20  C21  H21  121.2        .       .       ?       
C22  C21  H21  121.2        .       .       ?       
N2   C22  C21  128.0(3)     .       .       ?       
N2   C22  C23  109.5(2)     .       .       ?       
C21  C22  C23  122.5(3)     .       .       ?       
C24  C23  C22  119.2(2)     .       .       ?       
C24  C23  C26  134.5(2)     .       .       ?       
C22  C23  C26  106.4(2)     .       .       ?       
C19  C24  C23  116.3(2)     .       .       ?       
C19  C24  C7   117.9(2)     .       .       ?       
C23  C24  C7   125.7(2)     .       .       ?       
N2   C25  H25A 109.5        .       .       ?       
N2   C25  H25B 109.5        .       .       ?       
H25A C25  H25B 109.5        .       .       ?       
N2   C25  H25C 109.5        .       .       ?       
H25A C25  H25C 109.5        .       .       ?       
H25B C25  H25C 109.5        .       .       ?       
C27  C26  C31  119.1(2)     .       .       ?       
C27  C26  C23  134.8(2)     .       .       ?       
C31  C26  C23  106.1(2)     .       .       ?       
C28  C27  C26  120.8(2)     .       .       ?       
C28  C27  H27  119.6        .       .       ?       
C26  C27  H27  119.6        .       .       ?       
C27  C28  C29  117.8(3)     .       .       ?       
C27  C28  C32  121.2(2)     .       .       ?       
C29  C28  C32  121.0(2)     .       .       ?       
C30  C29  C28  123.1(3)     .       .       ?       
C30  C29  H29  118.4        .       .       ?       
C28  C29  H29  118.4        .       .       ?       
C29  C30  C31  117.9(3)     .       .       ?       
C29  C30  H30  121.0        .       .       ?       
C31  C30  H30  121.0        .       .       ?       
N2   C31  C30  128.9(3)     .       .       ?       
N2   C31  C26  109.9(2)     .       .       ?       
C30  C31  C26  121.2(3)     .       .       ?       
C33B C32  C28  112.2(5)     .       .       ?       
C34A C32  C28  111.6(4)     .       .       ?       
C33B C32  C35B 111.8(9)     .       .       ?       
C28  C32  C35B 113.5(5)     .       .       ?       
C33B C32  C34B 107.8(9)     .       .       ?       
C28  C32  C34B 108.2(4)     .       .       ?       
C35B C32  C34B 102.6(8)     .       .       ?       
C34A C32  C35A 112.7(7)     .       .       ?       
C28  C32  C35A 107.5(4)     .       .       ?       
C34A C32  C33A 108.9(7)     .       .       ?       
C28  C32  C33A 112.5(3)     .       .       ?       
C35A C32  C33A 103.4(6)     .       .       ?       
C32  C33A H33A 109.5        .       .       ?       
C32  C33A H33B 109.5        .       .       ?       
H33A C33A H33B 109.5        .       .       ?       
C32  C33A H33C 109.5        .       .       ?       
H33A C33A H33C 109.5        .       .       ?       
H33B C33A H33C 109.5        .       .       ?       
C32  C34A H34A 109.5        .       .       ?       
C32  C34A H34B 109.5        .       .       ?       
H34A C34A H34B 109.5        .       .       ?       
C32  C34A H34C 109.5        .       .       ?       
H34A C34A H34C 109.5        .       .       ?       
H34B C34A H34C 109.5        .       .       ?       
C32  C35A H35A 109.5        .       .       ?       
C32  C35A H35B 109.5        .       .       ?       
H35A C35A H35B 109.5        .       .       ?       
C32  C35A H35C 109.5        .       .       ?       
H35A C35A H35C 109.5        .       .       ?       
H35B C35A H35C 109.5        .       .       ?       
C32  C33B H33D 109.5        .       .       ?       
C32  C33B H33E 109.5        .       .       ?       
H33D C33B H33E 109.5        .       .       ?       
C32  C33B H33F 109.5        .       .       ?       
H33D C33B H33F 109.5        .       .       ?       
H33E C33B H33F 109.5        .       .       ?       
C32  C34B H34D 109.5        .       .       ?       
C32  C34B H34E 109.5        .       .       ?       
H34D C34B H34E 109.5        .       .       ?       
C32  C34B H34F 109.5        .       .       ?       
H34D C34B H34F 109.5        .       .       ?       
H34E C34B H34F 109.5        .       .       ?       
C32  C35B H35D 109.5        .       .       ?       
C32  C35B H35E 109.5        .       .       ?       
H35D C35B H35E 109.5        .       .       ?       
C32  C35B H35F 109.5        .       .       ?       
H35D C35B H35F 109.5        .       .       ?       
H35E C35B H35F 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
C19  O2   C1   O1     47.5(4)     .       .       .       .       ?       
C2   O1   C1   O2     46.0(4)     .       .       .       .       ?       
C1   O1   C2   C3    106.2(3)     .       .       .       .       ?       
C1   O1   C2   C7    -76.0(3)     .       .       .       .       ?       
C7   C2   C3   C4      1.3(5)     .       .       .       .       ?       
O1   C2   C3   C4    179.0(3)     .       .       .       .       ?       
C2   C3   C4   C5      0.8(5)     .       .       .       .       ?       
C3   C4   C5   N1    178.6(3)     .       .       .       .       ?       
C3   C4   C5   C6     -0.4(5)     .       .       .       .       ?       
C9   N1   C5   C4   -176.9(3)     .       .       .       .       ?       
C8   N1   C5   C4     -5.3(5)     .       .       .       .       ?       
C9   N1   C5   C6      2.2(3)     .       .       .       .       ?       
C8   N1   C5   C6    173.8(3)     .       .       .       .       ?       
C4   C5   C6   C7     -2.1(4)     .       .       .       .       ?       
N1   C5   C6   C7    178.8(2)     .       .       .       .       ?       
C4   C5   C6   C14   176.7(3)     .       .       .       .       ?       
N1   C5   C6   C14    -2.5(3)     .       .       .       .       ?       
C3   C2   C7   C6     -3.7(4)     .       .       .       .       ?       
O1   C2   C7   C6    178.6(2)     .       .       .       .       ?       
C3   C2   C7   C24   179.9(3)     .       .       .       .       ?       
O1   C2   C7   C24     2.3(4)     .       .       .       .       ?       
C5   C6   C7   C2      4.0(4)     .       .       .       .       ?       
C14  C6   C7   C2   -174.4(3)     .       .       .       .       ?       
C5   C6   C7   C24  -180.0(2)     .       .       .       .       ?       
C14  C6   C7   C24     1.7(4)     .       .       .       .       ?       
C5   N1   C9   C10   178.8(3)     .       .       .       .       ?       
C8   N1   C9   C10     7.4(5)     .       .       .       .       ?       
C5   N1   C9   C14    -1.1(3)     .       .       .       .       ?       
C8   N1   C9   C14  -172.5(3)     .       .       .       .       ?       
N1   C9   C10  C11  -178.9(3)     .       .       .       .       ?       
C14  C9   C10  C11     0.9(4)     .       .       .       .       ?       
C9   C10  C11  C12     0.2(4)     .       .       .       .       ?       
C10  C11  C12  C13    -0.5(4)     .       .       .       .       ?       
C10  C11  C12  C15  -179.4(3)     .       .       .       .       ?       
C11  C12  C13  C14    -0.4(4)     .       .       .       .       ?       
C15  C12  C13  C14   178.5(2)     .       .       .       .       ?       
C12  C13  C14  C9      1.5(4)     .       .       .       .       ?       
C12  C13  C14  C6    179.6(3)     .       .       .       .       ?       
N1   C9   C14  C13   178.1(2)     .       .       .       .       ?       
C10  C9   C14  C13    -1.8(4)     .       .       .       .       ?       
N1   C9   C14  C6     -0.5(3)     .       .       .       .       ?       
C10  C9   C14  C6    179.7(2)     .       .       .       .       ?       
C7   C6   C14  C13     2.0(5)     .       .       .       .       ?       
C5   C6   C14  C13  -176.5(3)     .       .       .       .       ?       
C7   C6   C14  C9   -179.7(3)     .       .       .       .       ?       
C5   C6   C14  C9      1.8(3)     .       .       .       .       ?       
C13  C12  C15  C18A   -3.0(6)     .       .       .       .       ?       
C11  C12  C15  C18A  175.9(5)     .       .       .       .       ?       
C13  C12  C15  C18C  -57.3(6)     .       .       .       .       ?       
C11  C12  C15  C18C  121.7(6)     .       .       .       .       ?       
C13  C12  C15  C17C  178.0(9)     .       .       .       .       ?       
C11  C12  C15  C17C   -3.1(9)     .       .       .       .       ?       
C13  C12  C15  C16C   59.8(8)     .       .       .       .       ?       
C11  C12  C15  C16C -121.2(8)     .       .       .       .       ?       
C13  C12  C15  C16B   25.0(5)     .       .       .       .       ?       
C11  C12  C15  C16B -156.0(5)     .       .       .       .       ?       
C13  C12  C15  C17B  143.4(5)     .       .       .       .       ?       
C11  C12  C15  C17B  -37.6(5)     .       .       .       .       ?       
C13  C12  C15  C18B  -96.1(5)     .       .       .       .       ?       
C11  C12  C15  C18B   82.8(5)     .       .       .       .       ?       
C13  C12  C15  C16A  120.6(5)     .       .       .       .       ?       
C11  C12  C15  C16A  -60.5(5)     .       .       .       .       ?       
C13  C12  C15  C17A -122.1(5)     .       .       .       .       ?       
C11  C12  C15  C17A   56.9(5)     .       .       .       .       ?       
C1   O2   C19  C20   106.2(3)     .       .       .       .       ?       
C1   O2   C19  C24   -76.0(3)     .       .       .       .       ?       
O2   C19  C20  C21   179.5(3)     .       .       .       .       ?       
C24  C19  C20  C21     1.8(5)     .       .       .       .       ?       
C19  C20  C21  C22     1.5(5)     .       .       .       .       ?       
C31  N2   C22  C21  -178.0(3)     .       .       .       .       ?       
C25  N2   C22  C21    -3.1(5)     .       .       .       .       ?       
C31  N2   C22  C23     0.9(3)     .       .       .       .       ?       
C25  N2   C22  C23   175.8(3)     .       .       .       .       ?       
C20  C21  C22  N2    176.7(3)     .       .       .       .       ?       
C20  C21  C22  C23    -2.0(4)     .       .       .       .       ?       
N2   C22  C23  C24  -179.6(2)     .       .       .       .       ?       
C21  C22  C23  C24    -0.6(4)     .       .       .       .       ?       
N2   C22  C23  C26    -0.7(3)     .       .       .       .       ?       
C21  C22  C23  C26   178.2(3)     .       .       .       .       ?       
C20  C19  C24  C23    -4.3(4)     .       .       .       .       ?       
O2   C19  C24  C23   177.9(2)     .       .       .       .       ?       
C20  C19  C24  C7    179.1(3)     .       .       .       .       ?       
O2   C19  C24  C7      1.4(4)     .       .       .       .       ?       
C22  C23  C24  C19     3.6(4)     .       .       .       .       ?       
C26  C23  C24  C19  -174.8(3)     .       .       .       .       ?       
C22  C23  C24  C7    179.9(2)     .       .       .       .       ?       
C26  C23  C24  C7      1.4(5)     .       .       .       .       ?       
C2   C7   C24  C19    47.7(3)     .       .       .       .       ?       
C6   C7   C24  C19  -128.3(3)     .       .       .       .       ?       
C2   C7   C24  C23  -128.5(3)     .       .       .       .       ?       
C6   C7   C24  C23    55.5(4)     .       .       .       .       ?       
C24  C23  C26  C27    -2.6(5)     .       .       .       .       ?       
C22  C23  C26  C27   178.8(3)     .       .       .       .       ?       
C24  C23  C26  C31   178.8(3)     .       .       .       .       ?       
C22  C23  C26  C31     0.2(3)     .       .       .       .       ?       
C31  C26  C27  C28     1.6(4)     .       .       .       .       ?       
C23  C26  C27  C28  -176.8(3)     .       .       .       .       ?       
C26  C27  C28  C29    -2.6(4)     .       .       .       .       ?       
C26  C27  C28  C32   176.6(2)     .       .       .       .       ?       
C27  C28  C29  C30     1.8(4)     .       .       .       .       ?       
C32  C28  C29  C30  -177.4(3)     .       .       .       .       ?       
C28  C29  C30  C31     0.0(5)     .       .       .       .       ?       
C22  N2   C31  C30  -179.4(3)     .       .       .       .       ?       
C25  N2   C31  C30     5.7(5)     .       .       .       .       ?       
C22  N2   C31  C26    -0.8(3)     .       .       .       .       ?       
C25  N2   C31  C26  -175.6(3)     .       .       .       .       ?       
C29  C30  C31  N2    177.5(3)     .       .       .       .       ?       
C29  C30  C31  C26    -1.0(4)     .       .       .       .       ?       
C27  C26  C31  N2   -178.5(2)     .       .       .       .       ?       
C23  C26  C31  N2      0.3(3)     .       .       .       .       ?       
C27  C26  C31  C30     0.2(4)     .       .       .       .       ?       
C23  C26  C31  C30   179.1(3)     .       .       .       .       ?       
C27  C28  C32  C33B  -46.8(9)     .       .       .       .       ?       
C29  C28  C32  C33B  132.3(9)     .       .       .       .       ?       
C27  C28  C32  C34A  117.9(7)     .       .       .       .       ?       
C29  C28  C32  C34A  -62.9(7)     .       .       .       .       ?       
C27  C28  C32  C35B -174.8(8)     .       .       .       .       ?       
C29  C28  C32  C35B    4.4(9)     .       .       .       .       ?       
C27  C28  C32  C34B   72.0(7)     .       .       .       .       ?       
C29  C28  C32  C34B -108.8(7)     .       .       .       .       ?       
C27  C28  C32  C35A -118.1(6)     .       .       .       .       ?       
C29  C28  C32  C35A   61.0(6)     .       .       .       .       ?       
C27  C28  C32  C33A   -4.9(6)     .       .       .       .       ?       
C29  C28  C32  C33A  174.2(6)     .       .       .       .       ?       

#------------------------------------------------------------------------------#
#                                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 SCK129                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
