################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#           CIF file created and formatted by CRYSCALC (ver. 20.07)            #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of archive creation: 16-07-2020 at 16:34:13                             #
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 27 mai 2019                                              #
# Experimenter      : Thierry Roisnel                                          #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX/ISCR (UMR6226 Rennes)                              #
# Sample ID         : SCK122F1                                                 #
# 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_SCK122F1

#------------------------------------------------------------------------------#
# Date of experiment: 27 mai 2019                                              #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety              'C36 H40 N2 O2'
_chemical_formula_sum                 'C36 H40 N2 O2'
_chemical_formula_weight               532.70
_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'

_cell_length_a                         13.1390(17)
_cell_length_b                         34.437(5)
_cell_length_c                         13.4698(19)
_cell_angle_alpha                      90
_cell_angle_beta                       92.046(5)
_cell_angle_gamma                      90
_cell_volume                           6090.8(15)
_cell_formula_units_Z                 8
_cell_measurement_temperature         150(2)
_cell_measurement_reflns_used          9967
_cell_measurement_theta_min            2.3656
_cell_measurement_theta_max            27.4778
_cell_measurement_wavelength        0.71073


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

_diffrn_orient_matrix_UB_11   0.0107697
_diffrn_orient_matrix_UB_21  -0.0292538
_diffrn_orient_matrix_UB_31  -0.0694857
_diffrn_orient_matrix_UB_12   0.0274204
_diffrn_orient_matrix_UB_22   0.0095542
_diffrn_orient_matrix_UB_32   0.0002276
_diffrn_orient_matrix_UB_13   0.0224382
_diffrn_orient_matrix_UB_23  -0.0650636
_diffrn_orient_matrix_UB_33   0.0279626


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

_exptl_crystal_description             prism
_exptl_crystal_colour                  colourless
_exptl_crystal_size_max                 0.540
_exptl_crystal_size_mid                 0.420
_exptl_crystal_size_min                 0.300
_exptl_crystal_density_meas           ?
_exptl_crystal_density_diffrn         1.162
_exptl_crystal_density_method         ?
_exptl_crystal_F_000                  2288
_exptl_special_details
;
 ?
;

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

_exptl_absorpt_coefficient_mu                         0.071
_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                         0.835
_exptl_absorpt_correction_T_max                         0.979

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

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :        3                                        #
# Total number of frames [*] :      450                                        #
# Total length of scans  [*] :   225.00 (deg.)                                 #
# Rotation speed         [*] :    16.00 sec./deg.                              #
# Total exposition time  [*] :      1 h   0.0 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#   Scan   Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi       8.0   0.50     34.0     368   0.27 270.94 204.00  23.00 150.00  #
#  2 Omega     8.0   0.50     34.0      82   0.63 322.48  19.35  66.60 150.00  #
#  3 Fast      2.0   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            0.0536
_diffrn_reflns_av_r_equivalents         0.0647
_diffrn_reflns_number                   55868
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -44
_diffrn_reflns_limit_k_max              41
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              17
_diffrn_reflns_theta_min                2.208
_diffrn_reflns_theta_max                27.550
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full    0.981
_diffrn_measured_fraction_theta_max     0.979
_reflns_number_total                    13753
_reflns_number_gt                       9784
_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)+(0.0561P)²+5.8777P] 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                13753
_refine_ls_number_parameters            741
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0920
_refine_ls_R_factor_gt                  0.0601
_refine_ls_wR_factor_ref                0.1577
_refine_ls_wR_factor_gt                 0.1397
_refine_ls_goodness_of_fit_ref          0.992
_refine_ls_restrained_S_all             0.992
_refine_ls_shift/su_max                 0.020
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.648
_refine_diff_density_min                -0.403
_refine_diff_density_rms                0.059

#------------------------------------------------------------------------------#
#               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   0.42177(16)  0.36016(6)   0.73769(15)  0.0261(4)   Uani 1 1 d    .     .  . . .
H1   H   0.462516     0.356710     0.681499     0.031       Uiso 1 1 calc R     U  . . .
C2   C   0.43887(15)  0.39229(6)   0.79954(14)  0.0224(4)   Uani 1 1 d    .     .  . . .
O3   O   0.51606(11)  0.41888(4)   0.78754(10)  0.0313(3)   Uani 1 1 d    .     .  . . .
C4   C   0.5721(2)    0.41629(8)   0.70071(19)  0.0483(7)   Uani 1 1 d    .     .  . . .
H4A  H   0.607062     0.391176     0.699150     0.072       Uiso 1 1 calc R     U  . . .
H4B  H   0.622466     0.437273     0.700145     0.072       Uiso 1 1 calc R     U  . . .
H4C  H   0.525795     0.418629     0.642346     0.072       Uiso 1 1 calc R     U  . . .
C5   C   0.37893(14)  0.39934(5)   0.88084(13)  0.0191(4)   Uani 1 1 d    .     .  . . .
C6   C   0.39316(14)  0.43343(6)   0.94782(14)  0.0208(4)   Uani 1 1 d    .     .  . . .
C7   C   0.35929(14)  0.47060(6)   0.92117(14)  0.0220(4)   Uani 1 1 d    .     .  . . .
C8   C   0.31852(14)  0.48758(6)   0.82985(15)  0.0234(4)   Uani 1 1 d    .     .  . . .
C9   C   0.30140(15)  0.47393(6)   0.73298(15)  0.0259(4)   Uani 1 1 d    .     .  . . .
H9   H   0.316098     0.447642     0.717639     0.031       Uiso 1 1 calc R     U  . . .
C10  C   0.26304(17)  0.49852(6)   0.65899(17)  0.0315(5)   Uani 1 1 d    .     .  . . .
C11  C   0.24010(18)  0.53717(6)   0.68521(19)  0.0377(5)   Uani 1 1 d    .     .  . . .
H11  H   0.212033     0.553943     0.635369     0.045       Uiso 1 1 calc R     U  . . .
C12  C   0.25649(18)  0.55162(6)   0.77944(19)  0.0372(5)   Uani 1 1 d    .     .  . . .
H12  H   0.240763     0.577848     0.794511     0.045       Uiso 1 1 calc R     U  . . .
C13  C   0.29672(15)  0.52682(6)   0.85215(17)  0.0294(5)   Uani 1 1 d    .     .  . . .
N14  N   0.32194(14)  0.53412(5)   0.95040(14)  0.0330(4)   Uani 1 1 d    .     .  . . .
C15  C   0.36104(15)  0.50069(6)   0.99295(16)  0.0275(4)   Uani 1 1 d    .     .  . . .
C16  C   0.39925(17)  0.49474(7)   1.08887(16)  0.0327(5)   Uani 1 1 d    .     .  . . .
H16  H   0.400783     0.515226     1.136124     0.039       Uiso 1 1 calc R     U  . . .
C17  C   0.43513(16)  0.45816(7)   1.11403(15)  0.0317(5)   Uani 1 1 d    .     .  . . .
H17  H   0.463006     0.453602     1.179028     0.038       Uiso 1 1 calc R     U  . . .
C18  C   0.43095(15)  0.42786(6)   1.04526(15)  0.0261(4)   Uani 1 1 d    .     .  . . .
C19  C   0.2443(2)    0.48525(7)   0.55189(18)  0.0411(6)   Uani 1 1 d    .     .  . . .
C20  C   0.1283(3)    0.48864(13)  0.5264(3)    0.0839(12)  Uani 1 1 d    .     .  . . .
H20A H   0.114809     0.481066     0.456993     0.126       Uiso 1 1 calc R     U  . . .
H20B H   0.106269     0.515525     0.535971     0.126       Uiso 1 1 calc R     U  . . .
H20C H   0.090674     0.471464     0.569992     0.126       Uiso 1 1 calc R     U  . . .
C21  C   0.2751(3)    0.44413(9)   0.5359(2)    0.0725(11)  Uani 1 1 d    .     .  . . .
H21A H   0.349237     0.441832     0.544900     0.109       Uiso 1 1 calc R     U  . . .
H21B H   0.254413     0.436116     0.468402     0.109       Uiso 1 1 calc R     U  . . .
H21C H   0.242049     0.427417     0.584056     0.109       Uiso 1 1 calc R     U  . . .
C22  C   0.2984(3)    0.51150(10)  0.4807(2)    0.0765(11)  Uani 1 1 d    .     .  . . .
H22A H   0.372067     0.510133     0.494681     0.115       Uiso 1 1 calc R     U  . . .
H22B H   0.275140     0.538293     0.489133     0.115       Uiso 1 1 calc R     U  . . .
H22C H   0.283183     0.503064     0.412330     0.115       Uiso 1 1 calc R     U  . . .
C23  C   0.3103(2)    0.57091(7)   1.0015(2)    0.0467(6)   Uani 1 1 d    .     .  . . .
H23A H   0.271236     0.588895     0.958557     0.070       Uiso 1 1 calc R     U  . . .
H23B H   0.377585     0.581964     1.017522     0.070       Uiso 1 1 calc R     U  . . .
H23C H   0.274074     0.566674     1.062965     0.070       Uiso 1 1 calc R     U  . . .
O24  O   0.46263(12)  0.39054(4)   1.06746(10)  0.0334(4)   Uani 1 1 d    .     .  . . .
C25  C   0.4947(2)    0.38287(8)   1.16719(17)  0.0456(6)   Uani 1 1 d    .     .  . . .
H25A H   0.555477     0.398341     1.184271     0.068       Uiso 1 1 calc R     U  . . .
H25B H   0.510830     0.355217     1.174614     0.068       Uiso 1 1 calc R     U  . . .
H25C H   0.440087     0.389769     1.211599     0.068       Uiso 1 1 calc R     U  . . .
C31  C   0.34645(15)  0.33324(6)   0.75681(15)  0.0261(4)   Uani 1 1 d    .     .  . . .
H31  H   0.335819     0.311202     0.715317     0.031       Uiso 1 1 calc R     U  . . .
C32  C   0.28716(15)  0.33951(5)   0.83841(15)  0.0237(4)   Uani 1 1 d    .     .  . . .
C33  C   0.30159(14)  0.37265(5)   0.89897(14)  0.0197(4)   Uani 1 1 d    .     .  . . .
C34  C   0.22454(15)  0.37127(6)   0.97284(14)  0.0225(4)   Uani 1 1 d    .     .  . . .
C35  C   0.19465(15)  0.39686(6)   1.04680(14)  0.0244(4)   Uani 1 1 d    .     .  . . .
H35  H   0.230606     0.420539     1.057079     0.029       Uiso 1 1 calc R     U  . . .
C36  C   0.11299(16)  0.38809(6)   1.10543(15)  0.0289(4)   Uani 1 1 d    .     .  . . .
C37  C   0.06294(17)  0.35251(7)   1.08858(17)  0.0348(5)   Uani 1 1 d    .     .  . . .
H37  H   0.008369     0.345827     1.129724     0.042       Uiso 1 1 calc R     U  . . .
C38  C   0.08925(17)  0.32670(7)   1.01492(18)  0.0350(5)   Uani 1 1 d    .     .  . . .
H38  H   0.053366     0.302972     1.005191     0.042       Uiso 1 1 calc R     U  . . .
C39  C   0.16967(16)  0.33656(6)   0.95574(16)  0.0266(4)   Uani 1 1 d    .     .  . . .
N40  N   0.20804(13)  0.31751(5)   0.87458(13)  0.0286(4)   Uani 1 1 d    .     .  . . .
C41  C   0.07523(17)  0.41815(7)   1.17962(17)  0.0350(5)   Uani 1 1 d    .     .  . . .
C42  C   0.0104(3)    0.44839(9)   1.1223(2)    0.0576(8)   Uani 1 1 d    .     .  . . .
H42A H   0.052064     0.461331     1.073292     0.086       Uiso 1 1 calc R     U  . . .
H42B H  -0.014991     0.467685     1.168829     0.086       Uiso 1 1 calc R     U  . . .
H42C H  -0.047371     0.435437     1.088191     0.086       Uiso 1 1 calc R     U  . . .
C43  C   0.1643(2)    0.43861(9)   1.2343(2)    0.0539(7)   Uani 1 1 d    .     .  . . .
H43A H   0.207759     0.419244     1.268160     0.081       Uiso 1 1 calc R     U  . . .
H43B H   0.137835     0.456676     1.283361     0.081       Uiso 1 1 calc R     U  . . .
H43C H   0.204170     0.452997     1.186446     0.081       Uiso 1 1 calc R     U  . . .
C44  C   0.0101(2)    0.39981(9)   1.2593(2)    0.0495(7)   Uani 1 1 d    .     .  . . .
H44A H  -0.051555     0.388588     1.227876     0.074       Uiso 1 1 calc R     U  . . .
H44B H  -0.008991     0.419766     1.307078     0.074       Uiso 1 1 calc R     U  . . .
H44C H   0.049183     0.379363     1.293961     0.074       Uiso 1 1 calc R     U  . . .
C45  C   0.16784(19)  0.28219(7)   0.8299(2)    0.0425(6)   Uani 1 1 d    .     .  . . .
H45A H   0.119638     0.288787     0.775311     0.064       Uiso 1 1 calc R     U  . . .
H45B H   0.132837     0.267069     0.880015     0.064       Uiso 1 1 calc R     U  . . .
H45C H   0.223865     0.266816     0.804184     0.064       Uiso 1 1 calc R     U  . . .
C51  C   0.26169(17)  0.32591(6)   0.30967(16)  0.0315(5)   Uani 1 1 d    .     .  . . .
H51  H   0.232714     0.350961     0.317274     0.038       Uiso 1 1 calc R     U  . . .
C52  C   0.26291(16)  0.29992(6)   0.38949(15)  0.0267(4)   Uani 1 1 d    .     .  . . .
O53  O   0.22227(13)  0.30865(4)   0.47990(12)  0.0395(4)   Uani 1 1 d    .     .  . . .
C54  C   0.2192(2)    0.34794(7)   0.50707(19)  0.0442(6)   Uani 1 1 d    .     .  . . .
H54A H   0.286105     0.359747     0.497854     0.066       Uiso 1 1 calc R     U  . . .
H54B H   0.201668     0.350089     0.576955     0.066       Uiso 1 1 calc R     U  . . .
H54C H   0.167831     0.361433     0.465384     0.066       Uiso 1 1 calc R     U  . . .
C55  C   0.30413(14)  0.26280(5)   0.38215(14)  0.0207(4)   Uani 1 1 d    .     .  . . .
C56  C   0.31105(14)  0.23817(5)   0.47311(14)  0.0206(4)   Uani 1 1 d    .     .  . . .
C57  C   0.38753(14)  0.24526(5)   0.54625(13)  0.0199(4)   Uani 1 1 d    .     .  . . .
C58  C   0.47316(14)  0.27163(5)   0.55184(13)  0.0197(4)   Uani 1 1 d    .     .  . . .
C59  C   0.51146(14)  0.29941(5)   0.48803(14)  0.0212(4)   Uani 1 1 d    .     .  . . .
H59  H   0.476460     0.304771     0.426621     0.025       Uiso 1 1 calc R     U  . . .
C60  C   0.60065(15)  0.31939(6)   0.51356(15)  0.0244(4)   Uani 1 1 d    .     .  . . .
C61  C   0.65091(16)  0.31073(6)   0.60494(15)  0.0279(4)   Uani 1 1 d    .     .  . . .
H61  H   0.712310     0.324082     0.622169     0.033       Uiso 1 1 calc R     U  . . .
C62  C   0.61473(15)  0.28364(6)   0.67063(15)  0.0262(4)   Uani 1 1 d    .     .  . . .
H62  H   0.649836     0.278499     0.732101     0.031       Uiso 1 1 calc R     U  . . .
C63  C   0.52519(15)  0.26416(6)   0.64376(14)  0.0223(4)   Uani 1 1 d    .     .  . . .
N64  N   0.47417(12)  0.23566(5)   0.69429(11)  0.0239(4)   Uani 1 1 d    .     .  . . .
C65  C   0.39140(14)  0.22341(6)   0.63517(13)  0.0218(4)   Uani 1 1 d    .     .  . . .
C66  C   0.32173(15)  0.19427(6)   0.65159(15)  0.0265(4)   Uani 1 1 d    .     .  . . .
H66  H   0.325437     0.179430     0.711054     0.032       Uiso 1 1 calc R     U  . . .
C67  C   0.24610(16)  0.18717(6)   0.57912(15)  0.0282(4)   Uani 1 1 d    .     .  . . .
H67  H   0.197562     0.167224     0.589028     0.034       Uiso 1 1 calc R     U  . . .
C68  C   0.24079(15)  0.20916(6)   0.49159(15)  0.0246(4)   Uani 1 1 d    .     .  . . .
C69  C   0.64084(16)  0.34942(6)   0.44060(16)  0.0286(4)   Uani 1 1 d    .     .  . . .
C70  C   0.6585(2)    0.32972(7)   0.34146(19)  0.0451(6)   Uani 1 1 d    .     .  . . .
H70A H   0.682816     0.348920     0.294124     0.068       Uiso 1 1 calc R     U  . . .
H70B H   0.594482     0.318377     0.315610     0.068       Uiso 1 1 calc R     U  . . .
H70C H   0.709572     0.309182     0.350856     0.068       Uiso 1 1 calc R     U  . . .
C71  C   0.56219(19)  0.38183(6)   0.42376(16)  0.0351(5)   Uani 1 1 d    .     .  . . .
H71A H   0.588758     0.401111     0.377857     0.053       Uiso 1 1 calc R     U  . . .
H71B H   0.548632     0.394333     0.487298     0.053       Uiso 1 1 calc R     U  . . .
H71C H   0.498881     0.370779     0.395359     0.053       Uiso 1 1 calc R     U  . . .
C72  C   0.7402(2)    0.36777(9)   0.4792(2)    0.0618(9)   Uani 1 1 d    .     .  . . .
H72A H   0.791405     0.347433     0.490885     0.093       Uiso 1 1 calc R     U  . . .
H72B H   0.728548     0.381472     0.541493     0.093       Uiso 1 1 calc R     U  . . .
H72C H   0.764508     0.386191     0.429868     0.093       Uiso 1 1 calc R     U  . . .
C73  C   0.50328(19)  0.22073(7)   0.79156(15)  0.0358(5)   Uani 1 1 d    .     .  . . .
H73A H   0.442005     0.214228     0.827493     0.054       Uiso 1 1 calc R     U  . . .
H73B H   0.542554     0.240475     0.828702     0.054       Uiso 1 1 calc R     U  . . .
H73C H   0.545003     0.197379     0.784401     0.054       Uiso 1 1 calc R     U  . . .
O74  O   0.16438(12)  0.20456(4)   0.41922(11)  0.0344(4)   Uani 1 1 d    .     .  . . .
C75  C   0.1165(2)    0.16791(7)   0.4118(2)    0.0472(7)   Uani 1 1 d    .     .  . . .
H75A H   0.168165     0.147688     0.404527     0.071       Uiso 1 1 calc R     U  . . .
H75B H   0.069368     0.167610     0.353697     0.071       Uiso 1 1 calc R     U  . . .
H75C H   0.078645     0.162998     0.471896     0.071       Uiso 1 1 calc R     U  . . .
C81  C   0.30181(17)  0.31577(6)   0.22026(16)  0.0311(5)   Uani 1 1 d    .     .  . . .
H81  H   0.300705     0.333410     0.166010     0.037       Uiso 1 1 calc R     U  . . .
C82  C   0.34371(16)  0.27917(6)   0.21180(14)  0.0268(4)   Uani 1 1 d    .     .  . . .
C83  C   0.34340(14)  0.25186(6)   0.29091(14)  0.0218(4)   Uani 1 1 d    .     .  . . .
C84  C   0.38797(15)  0.21648(6)   0.25292(14)  0.0249(4)   Uani 1 1 d    .     .  . . .
C85  C   0.40233(15)  0.17875(6)   0.28996(15)  0.0264(4)   Uani 1 1 d    .     .  . . .
H85  H   0.384135     0.172824     0.355890     0.032       Uiso 1 1 calc R     U  . . .
C86  C   0.44324(16)  0.14978(6)   0.23057(16)  0.0291(4)   Uani 1 1 d    .     .  . . .
C87  C   0.47220(18)  0.16025(7)   0.13445(17)  0.0357(5)   Uani 1 1 d    .     .  . . .
H87  H   0.501728     0.140900     0.094276     0.043       Uiso 1 1 calc R     U  . . .
C88  C   0.46004(19)  0.19694(7)   0.09569(16)  0.0370(5)   Uani 1 1 d    .     .  . . .
H88  H   0.481262     0.202986     0.030797     0.044       Uiso 1 1 calc R     U  . . .
C89  C   0.41551(16)  0.22496(6)   0.15485(15)  0.0292(5)   Uani 1 1 d    .     .  . . .
N90  N   0.39008(15)  0.26264(5)   0.13112(12)  0.0327(4)   Uani 1 1 d    .     .  . . .
C91  C   0.45559(17)  0.10739(6)   0.26371(17)  0.0338(5)   Uani 1 1 d    .     .  . . .
C92  C   0.56696(19)  0.09466(8)   0.2561(2)    0.0469(6)   Uani 1 1 d    .     .  . . .
H92A H   0.610615     0.111404     0.298279     0.070       Uiso 1 1 calc R     U  . . .
H92B H   0.587181     0.096777     0.187031     0.070       Uiso 1 1 calc R     U  . . .
H92C H   0.574202     0.067663     0.278313     0.070       Uiso 1 1 calc R     U  . . .
C93  C   0.4251(3)    0.10129(7)   0.3700(2)    0.0537(7)   Uani 1 1 d    .     .  . . .
H93A H   0.467345     0.117687     0.414340     0.080       Uiso 1 1 calc R     U  . . .
H93B H   0.434925     0.073969     0.388229     0.080       Uiso 1 1 calc R     U  . . .
H93C H   0.353289     0.108282     0.376080     0.080       Uiso 1 1 calc R     U  . . .
C94  C   0.3893(2)    0.08137(8)   0.1950(2)    0.0533(7)   Uani 1 1 d    .     .  . . .
H94A H   0.397522     0.054208     0.215418     0.080       Uiso 1 1 calc R     U  . . .
H94B H   0.410487     0.084366     0.126366     0.080       Uiso 1 1 calc R     U  . . .
H94C H   0.317739     0.088949     0.199318     0.080       Uiso 1 1 calc R     U  . . .
C95  C   0.4005(2)    0.28041(8)   0.03478(17)  0.0502(7)   Uani 1 1 d    .     .  . . .
H95A H   0.468476     0.274877     0.010566     0.075       Uiso 1 1 calc R     U  . . .
H95B H   0.391401     0.308554     0.040404     0.075       Uiso 1 1 calc R     U  . . .
H95C H   0.348791     0.269828    -0.011950     0.075       Uiso 1 1 calc R     U  . . .



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

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
C1   C31  1.387(3)    .           ?
C1   C2   1.398(3)    .           ?
C1   H1   0.9500      .           ?
C2   O3   1.380(2)    .           ?
C2   C5   1.393(3)    .           ?
O3   C4   1.407(3)    .           ?
C4   H4A  0.9800      .           ?
C4   H4B  0.9800      .           ?
C4   H4C  0.9800      .           ?
C5   C33  1.398(3)    .           ?
C5   C6   1.488(3)    .           ?
C6   C7   1.398(3)    .           ?
C6   C18  1.400(3)    .           ?
C7   C15  1.417(3)    .           ?
C7   C8   1.447(3)    .           ?
C8   C9   1.397(3)    .           ?
C8   C13  1.416(3)    .           ?
C9   C10  1.389(3)    .           ?
C9   H9   0.9500      .           ?
C10  C11  1.412(3)    .           ?
C10  C19  1.525(3)    .           ?
C11  C12  1.373(3)    .           ?
C11  H11  0.9500      .           ?
C12  C13  1.390(3)    .           ?
C12  H12  0.9500      .           ?
C13  N14  1.376(3)    .           ?
N14  C15  1.377(3)    .           ?
N14  C23  1.452(3)    .           ?
C15  C16  1.385(3)    .           ?
C16  C17  1.383(3)    .           ?
C16  H16  0.9500      .           ?
C17  C18  1.395(3)    .           ?
C17  H17  0.9500      .           ?
C18  O24  1.380(3)    .           ?
C19  C21  1.491(4)    .           ?
C19  C22  1.514(4)    .           ?
C19  C20  1.554(4)    .           ?
C20  H20A 0.9800      .           ?
C20  H20B 0.9800      .           ?
C20  H20C 0.9800      .           ?
C21  H21A 0.9800      .           ?
C21  H21B 0.9800      .           ?
C21  H21C 0.9800      .           ?
C22  H22A 0.9800      .           ?
C22  H22B 0.9800      .           ?
C22  H22C 0.9800      .           ?
C23  H23A 0.9800      .           ?
C23  H23B 0.9800      .           ?
C23  H23C 0.9800      .           ?
O24  C25  1.418(3)    .           ?
C25  H25A 0.9800      .           ?
C25  H25B 0.9800      .           ?
C25  H25C 0.9800      .           ?
C31  C32  1.387(3)    .           ?
C31  H31  0.9500      .           ?
C32  N40  1.388(3)    .           ?
C32  C33  1.412(3)    .           ?
C33  C34  1.445(3)    .           ?
C34  C35  1.397(3)    .           ?
C34  C39  1.411(3)    .           ?
C35  C36  1.388(3)    .           ?
C35  H35  0.9500      .           ?
C36  C37  1.405(3)    .           ?
C36  C41  1.534(3)    .           ?
C37  C38  1.385(3)    .           ?
C37  H37  0.9500      .           ?
C38  C39  1.388(3)    .           ?
C38  H38  0.9500      .           ?
C39  N40  1.385(3)    .           ?
N40  C45  1.448(3)    .           ?
C41  C43  1.532(4)    .           ?
C41  C44  1.533(3)    .           ?
C41  C42  1.536(4)    .           ?
C42  H42A 0.9800      .           ?
C42  H42B 0.9800      .           ?
C42  H42C 0.9800      .           ?
C43  H43A 0.9800      .           ?
C43  H43B 0.9800      .           ?
C43  H43C 0.9800      .           ?
C44  H44A 0.9800      .           ?
C44  H44B 0.9800      .           ?
C44  H44C 0.9800      .           ?
C45  H45A 0.9800      .           ?
C45  H45B 0.9800      .           ?
C45  H45C 0.9800      .           ?
C51  C81  1.377(3)    .           ?
C51  C52  1.399(3)    .           ?
C51  H51  0.9500      .           ?
C52  O53  1.380(3)    .           ?
C52  C55  1.393(3)    .           ?
O53  C54  1.403(3)    .           ?
C54  H54A 0.9800      .           ?
C54  H54B 0.9800      .           ?
C54  H54C 0.9800      .           ?
C55  C83  1.401(3)    .           ?
C55  C56  1.490(3)    .           ?
C56  C68  1.389(3)    .           ?
C56  C57  1.403(3)    .           ?
C57  C65  1.414(3)    .           ?
C57  C58  1.446(3)    .           ?
C58  C59  1.392(3)    .           ?
C58  C63  1.416(3)    .           ?
C59  C60  1.391(3)    .           ?
C59  H59  0.9500      .           ?
C60  C61  1.408(3)    .           ?
C60  C69  1.533(3)    .           ?
C61  C62  1.382(3)    .           ?
C61  H61  0.9500      .           ?
C62  C63  1.391(3)    .           ?
C62  H62  0.9500      .           ?
C63  N64  1.381(3)    .           ?
N64  C65  1.390(2)    .           ?
N64  C73  1.446(2)    .           ?
C65  C66  1.381(3)    .           ?
C66  C67  1.389(3)    .           ?
C66  H66  0.9500      .           ?
C67  C68  1.401(3)    .           ?
C67  H67  0.9500      .           ?
C68  O74  1.383(2)    .           ?
C69  C70  1.523(3)    .           ?
C69  C72  1.525(3)    .           ?
C69  C71  1.532(3)    .           ?
C70  H70A 0.9800      .           ?
C70  H70B 0.9800      .           ?
C70  H70C 0.9800      .           ?
C71  H71A 0.9800      .           ?
C71  H71B 0.9800      .           ?
C71  H71C 0.9800      .           ?
C72  H72A 0.9800      .           ?
C72  H72B 0.9800      .           ?
C72  H72C 0.9800      .           ?
C73  H73A 0.9800      .           ?
C73  H73B 0.9800      .           ?
C73  H73C 0.9800      .           ?
O74  C75  1.412(3)    .           ?
C75  H75A 0.9800      .           ?
C75  H75B 0.9800      .           ?
C75  H75C 0.9800      .           ?
C81  C82  1.382(3)    .           ?
C81  H81  0.9500      .           ?
C82  N90  1.387(3)    .           ?
C82  C83  1.421(3)    .           ?
C83  C84  1.453(3)    .           ?
C84  C85  1.402(3)    .           ?
C84  C89  1.413(3)    .           ?
C85  C86  1.398(3)    .           ?
C85  H85  0.9500      .           ?
C86  C87  1.409(3)    .           ?
C86  C91  1.533(3)    .           ?
C87  C88  1.374(3)    .           ?
C87  H87  0.9500      .           ?
C88  C89  1.394(3)    .           ?
C88  H88  0.9500      .           ?
C89  N90  1.375(3)    .           ?
N90  C95  1.446(3)    .           ?
C91  C93  1.515(3)    .           ?
C91  C92  1.534(3)    .           ?
C91  C94  1.536(3)    .           ?
C92  H92A 0.9800      .           ?
C92  H92B 0.9800      .           ?
C92  H92C 0.9800      .           ?
C93  H93A 0.9800      .           ?
C93  H93B 0.9800      .           ?
C93  H93C 0.9800      .           ?
C94  H94A 0.9800      .           ?
C94  H94B 0.9800      .           ?
C94  H94C 0.9800      .           ?
C95  H95A 0.9800      .           ?
C95  H95B 0.9800      .           ?
C95  H95C 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
C31  C1   C2   121.25(19)   .       .       ?
C31  C1   H1   119.4        .       .       ?
C2   C1   H1   119.4        .       .       ?
O3   C2   C5   114.52(16)   .       .       ?
O3   C2   C1   123.94(17)   .       .       ?
C5   C2   C1   121.53(18)   .       .       ?
C2   O3   C4   117.64(17)   .       .       ?
O3   C4   H4A  109.5        .       .       ?
O3   C4   H4B  109.5        .       .       ?
H4A  C4   H4B  109.5        .       .       ?
O3   C4   H4C  109.5        .       .       ?
H4A  C4   H4C  109.5        .       .       ?
H4B  C4   H4C  109.5        .       .       ?
C2   C5   C33  117.24(17)   .       .       ?
C2   C5   C6   123.48(17)   .       .       ?
C33  C5   C6   119.28(17)   .       .       ?
C7   C6   C18  117.72(17)   .       .       ?
C7   C6   C5   122.33(17)   .       .       ?
C18  C6   C5   119.54(17)   .       .       ?
C6   C7   C15  119.82(18)   .       .       ?
C6   C7   C8   133.86(17)   .       .       ?
C15  C7   C8   106.32(17)   .       .       ?
C9   C8   C13  119.47(19)   .       .       ?
C9   C8   C7   134.43(18)   .       .       ?
C13  C8   C7   106.07(18)   .       .       ?
C10  C9   C8   120.48(19)   .       .       ?
C10  C9   H9   119.8        .       .       ?
C8   C9   H9   119.8        .       .       ?
C9   C10  C11  118.1(2)     .       .       ?
C9   C10  C19  122.6(2)     .       .       ?
C11  C10  C19  119.3(2)     .       .       ?
C12  C11  C10  123.0(2)     .       .       ?
C12  C11  H11  118.5        .       .       ?
C10  C11  H11  118.5        .       .       ?
C11  C12  C13  118.2(2)     .       .       ?
C11  C12  H12  120.9        .       .       ?
C13  C12  H12  120.9        .       .       ?
N14  C13  C12  129.6(2)     .       .       ?
N14  C13  C8   109.57(19)   .       .       ?
C12  C13  C8   120.8(2)     .       .       ?
C13  N14  C15  108.72(17)   .       .       ?
C13  N14  C23  126.1(2)     .       .       ?
C15  N14  C23  125.2(2)     .       .       ?
N14  C15  C16  129.02(19)   .       .       ?
N14  C15  C7   109.31(19)   .       .       ?
C16  C15  C7   121.7(2)     .       .       ?
C17  C16  C15  118.21(19)   .       .       ?
C17  C16  H16  120.9        .       .       ?
C15  C16  H16  120.9        .       .       ?
C16  C17  C18  120.9(2)     .       .       ?
C16  C17  H17  119.5        .       .       ?
C18  C17  H17  119.5        .       .       ?
O24  C18  C17  123.24(19)   .       .       ?
O24  C18  C6   115.14(17)   .       .       ?
C17  C18  C6   121.6(2)     .       .       ?
C21  C19  C22  109.8(3)     .       .       ?
C21  C19  C10  112.7(2)     .       .       ?
C22  C19  C10  110.9(2)     .       .       ?
C21  C19  C20  108.0(3)     .       .       ?
C22  C19  C20  107.1(3)     .       .       ?
C10  C19  C20  108.1(2)     .       .       ?
C19  C20  H20A 109.5        .       .       ?
C19  C20  H20B 109.5        .       .       ?
H20A C20  H20B 109.5        .       .       ?
C19  C20  H20C 109.5        .       .       ?
H20A C20  H20C 109.5        .       .       ?
H20B C20  H20C 109.5        .       .       ?
C19  C21  H21A 109.5        .       .       ?
C19  C21  H21B 109.5        .       .       ?
H21A C21  H21B 109.5        .       .       ?
C19  C21  H21C 109.5        .       .       ?
H21A C21  H21C 109.5        .       .       ?
H21B C21  H21C 109.5        .       .       ?
C19  C22  H22A 109.5        .       .       ?
C19  C22  H22B 109.5        .       .       ?
H22A C22  H22B 109.5        .       .       ?
C19  C22  H22C 109.5        .       .       ?
H22A C22  H22C 109.5        .       .       ?
H22B C22  H22C 109.5        .       .       ?
N14  C23  H23A 109.5        .       .       ?
N14  C23  H23B 109.5        .       .       ?
H23A C23  H23B 109.5        .       .       ?
N14  C23  H23C 109.5        .       .       ?
H23A C23  H23C 109.5        .       .       ?
H23B C23  H23C 109.5        .       .       ?
C18  O24  C25  117.11(18)   .       .       ?
O24  C25  H25A 109.5        .       .       ?
O24  C25  H25B 109.5        .       .       ?
H25A C25  H25B 109.5        .       .       ?
O24  C25  H25C 109.5        .       .       ?
H25A C25  H25C 109.5        .       .       ?
H25B C25  H25C 109.5        .       .       ?
C32  C31  C1   117.91(18)   .       .       ?
C32  C31  H31  121.0        .       .       ?
C1   C31  H31  121.0        .       .       ?
C31  C32  N40  129.95(18)   .       .       ?
C31  C32  C33  121.08(18)   .       .       ?
N40  C32  C33  108.97(17)   .       .       ?
C5   C33  C32  120.93(18)   .       .       ?
C5   C33  C34  132.31(17)   .       .       ?
C32  C33  C34  106.76(17)   .       .       ?
C35  C34  C39  119.74(18)   .       .       ?
C35  C34  C33  133.78(18)   .       .       ?
C39  C34  C33  106.37(17)   .       .       ?
C36  C35  C34  120.74(19)   .       .       ?
C36  C35  H35  119.6        .       .       ?
C34  C35  H35  119.6        .       .       ?
C35  C36  C37  117.7(2)     .       .       ?
C35  C36  C41  119.90(19)   .       .       ?
C37  C36  C41  122.24(19)   .       .       ?
C38  C37  C36  123.2(2)     .       .       ?
C38  C37  H37  118.4        .       .       ?
C36  C37  H37  118.4        .       .       ?
C37  C38  C39  118.0(2)     .       .       ?
C37  C38  H38  121.0        .       .       ?
C39  C38  H38  121.0        .       .       ?
N40  C39  C38  130.03(19)   .       .       ?
N40  C39  C34  109.38(18)   .       .       ?
C38  C39  C34  120.6(2)     .       .       ?
C39  N40  C32  108.47(16)   .       .       ?
C39  N40  C45  126.01(19)   .       .       ?
C32  N40  C45  125.37(19)   .       .       ?
C43  C41  C44  106.8(2)     .       .       ?
C43  C41  C36  111.39(19)   .       .       ?
C44  C41  C36  112.3(2)     .       .       ?
C43  C41  C42  109.3(2)     .       .       ?
C44  C41  C42  108.5(2)     .       .       ?
C36  C41  C42  108.46(19)   .       .       ?
C41  C42  H42A 109.5        .       .       ?
C41  C42  H42B 109.5        .       .       ?
H42A C42  H42B 109.5        .       .       ?
C41  C42  H42C 109.5        .       .       ?
H42A C42  H42C 109.5        .       .       ?
H42B C42  H42C 109.5        .       .       ?
C41  C43  H43A 109.5        .       .       ?
C41  C43  H43B 109.5        .       .       ?
H43A C43  H43B 109.5        .       .       ?
C41  C43  H43C 109.5        .       .       ?
H43A C43  H43C 109.5        .       .       ?
H43B C43  H43C 109.5        .       .       ?
C41  C44  H44A 109.5        .       .       ?
C41  C44  H44B 109.5        .       .       ?
H44A C44  H44B 109.5        .       .       ?
C41  C44  H44C 109.5        .       .       ?
H44A C44  H44C 109.5        .       .       ?
H44B C44  H44C 109.5        .       .       ?
N40  C45  H45A 109.5        .       .       ?
N40  C45  H45B 109.5        .       .       ?
H45A C45  H45B 109.5        .       .       ?
N40  C45  H45C 109.5        .       .       ?
H45A C45  H45C 109.5        .       .       ?
H45B C45  H45C 109.5        .       .       ?
C81  C51  C52  121.1(2)     .       .       ?
C81  C51  H51  119.5        .       .       ?
C52  C51  H51  119.5        .       .       ?
O53  C52  C55  115.22(17)   .       .       ?
O53  C52  C51  123.01(19)   .       .       ?
C55  C52  C51  121.76(19)   .       .       ?
C52  O53  C54  117.11(18)   .       .       ?
O53  C54  H54A 109.5        .       .       ?
O53  C54  H54B 109.5        .       .       ?
H54A C54  H54B 109.5        .       .       ?
O53  C54  H54C 109.5        .       .       ?
H54A C54  H54C 109.5        .       .       ?
H54B C54  H54C 109.5        .       .       ?
C52  C55  C83  117.71(17)   .       .       ?
C52  C55  C56  118.44(17)   .       .       ?
C83  C55  C56  123.68(17)   .       .       ?
C68  C56  C57  117.60(17)   .       .       ?
C68  C56  C55  122.36(17)   .       .       ?
C57  C56  C55  119.96(17)   .       .       ?
C56  C57  C65  120.36(17)   .       .       ?
C56  C57  C58  133.02(17)   .       .       ?
C65  C57  C58  106.61(16)   .       .       ?
C59  C58  C63  119.39(17)   .       .       ?
C59  C58  C57  134.21(17)   .       .       ?
C63  C58  C57  106.36(16)   .       .       ?
C60  C59  C58  120.46(17)   .       .       ?
C60  C59  H59  119.8        .       .       ?
C58  C59  H59  119.8        .       .       ?
C59  C60  C61  118.43(18)   .       .       ?
C59  C60  C69  118.77(17)   .       .       ?
C61  C60  C69  122.79(18)   .       .       ?
C62  C61  C60  122.78(19)   .       .       ?
C62  C61  H61  118.6        .       .       ?
C60  C61  H61  118.6        .       .       ?
C61  C62  C63  117.79(18)   .       .       ?
C61  C62  H62  121.1        .       .       ?
C63  C62  H62  121.1        .       .       ?
N64  C63  C62  129.44(17)   .       .       ?
N64  C63  C58  109.41(17)   .       .       ?
C62  C63  C58  121.14(18)   .       .       ?
C63  N64  C65  108.47(15)   .       .       ?
C63  N64  C73  125.56(17)   .       .       ?
C65  N64  C73  125.96(17)   .       .       ?
C66  C65  N64  129.64(17)   .       .       ?
C66  C65  C57  121.21(18)   .       .       ?
N64  C65  C57  109.12(17)   .       .       ?
C65  C66  C67  118.47(18)   .       .       ?
C65  C66  H66  120.8        .       .       ?
C67  C66  H66  120.8        .       .       ?
C66  C67  C68  120.60(19)   .       .       ?
C66  C67  H67  119.7        .       .       ?
C68  C67  H67  119.7        .       .       ?
O74  C68  C56  115.25(17)   .       .       ?
O74  C68  C67  122.97(18)   .       .       ?
C56  C68  C67  121.75(18)   .       .       ?
C70  C69  C72  109.1(2)     .       .       ?
C70  C69  C71  108.53(18)   .       .       ?
C72  C69  C71  108.3(2)     .       .       ?
C70  C69  C60  109.16(17)   .       .       ?
C72  C69  C60  111.80(18)   .       .       ?
C71  C69  C60  109.90(17)   .       .       ?
C69  C70  H70A 109.5        .       .       ?
C69  C70  H70B 109.5        .       .       ?
H70A C70  H70B 109.5        .       .       ?
C69  C70  H70C 109.5        .       .       ?
H70A C70  H70C 109.5        .       .       ?
H70B C70  H70C 109.5        .       .       ?
C69  C71  H71A 109.5        .       .       ?
C69  C71  H71B 109.5        .       .       ?
H71A C71  H71B 109.5        .       .       ?
C69  C71  H71C 109.5        .       .       ?
H71A C71  H71C 109.5        .       .       ?
H71B C71  H71C 109.5        .       .       ?
C69  C72  H72A 109.5        .       .       ?
C69  C72  H72B 109.5        .       .       ?
H72A C72  H72B 109.5        .       .       ?
C69  C72  H72C 109.5        .       .       ?
H72A C72  H72C 109.5        .       .       ?
H72B C72  H72C 109.5        .       .       ?
N64  C73  H73A 109.5        .       .       ?
N64  C73  H73B 109.5        .       .       ?
H73A C73  H73B 109.5        .       .       ?
N64  C73  H73C 109.5        .       .       ?
H73A C73  H73C 109.5        .       .       ?
H73B C73  H73C 109.5        .       .       ?
C68  O74  C75  117.58(17)   .       .       ?
O74  C75  H75A 109.5        .       .       ?
O74  C75  H75B 109.5        .       .       ?
H75A C75  H75B 109.5        .       .       ?
O74  C75  H75C 109.5        .       .       ?
H75A C75  H75C 109.5        .       .       ?
H75B C75  H75C 109.5        .       .       ?
C51  C81  C82  118.01(19)   .       .       ?
C51  C81  H81  121.0        .       .       ?
C82  C81  H81  121.0        .       .       ?
C81  C82  N90  128.80(19)   .       .       ?
C81  C82  C83  122.00(19)   .       .       ?
N90  C82  C83  109.20(18)   .       .       ?
C55  C83  C82  119.39(18)   .       .       ?
C55  C83  C84  134.41(18)   .       .       ?
C82  C83  C84  106.20(17)   .       .       ?
C85  C84  C89  119.26(19)   .       .       ?
C85  C84  C83  134.64(19)   .       .       ?
C89  C84  C83  106.00(17)   .       .       ?
C86  C85  C84  120.47(19)   .       .       ?
C86  C85  H85  119.8        .       .       ?
C84  C85  H85  119.8        .       .       ?
C85  C86  C87  117.7(2)     .       .       ?
C85  C86  C91  123.47(19)   .       .       ?
C87  C86  C91  118.80(19)   .       .       ?
C88  C87  C86  123.6(2)     .       .       ?
C88  C87  H87  118.2        .       .       ?
C86  C87  H87  118.2        .       .       ?
C87  C88  C89  117.7(2)     .       .       ?
C87  C88  H88  121.1        .       .       ?
C89  C88  H88  121.1        .       .       ?
N90  C89  C88  128.6(2)     .       .       ?
N90  C89  C84  110.15(18)   .       .       ?
C88  C89  C84  121.2(2)     .       .       ?
C89  N90  C82  108.37(17)   .       .       ?
C89  N90  C95  125.32(19)   .       .       ?
C82  N90  C95  126.02(19)   .       .       ?
C93  C91  C86  112.22(19)   .       .       ?
C93  C91  C92  107.9(2)     .       .       ?
C86  C91  C92  110.12(19)   .       .       ?
C93  C91  C94  109.0(2)     .       .       ?
C86  C91  C94  109.15(19)   .       .       ?
C92  C91  C94  108.3(2)     .       .       ?
C91  C92  H92A 109.5        .       .       ?
C91  C92  H92B 109.5        .       .       ?
H92A C92  H92B 109.5        .       .       ?
C91  C92  H92C 109.5        .       .       ?
H92A C92  H92C 109.5        .       .       ?
H92B C92  H92C 109.5        .       .       ?
C91  C93  H93A 109.5        .       .       ?
C91  C93  H93B 109.5        .       .       ?
H93A C93  H93B 109.5        .       .       ?
C91  C93  H93C 109.5        .       .       ?
H93A C93  H93C 109.5        .       .       ?
H93B C93  H93C 109.5        .       .       ?
C91  C94  H94A 109.5        .       .       ?
C91  C94  H94B 109.5        .       .       ?
H94A C94  H94B 109.5        .       .       ?
C91  C94  H94C 109.5        .       .       ?
H94A C94  H94C 109.5        .       .       ?
H94B C94  H94C 109.5        .       .       ?
N90  C95  H95A 109.5        .       .       ?
N90  C95  H95B 109.5        .       .       ?
H95A C95  H95B 109.5        .       .       ?
N90  C95  H95C 109.5        .       .       ?
H95A C95  H95C 109.5        .       .       ?
H95B C95  H95C 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
C31  C1   C2   O3    176.34(18)   .       .       .       .       ?
C31  C1   C2   C5     -2.2(3)     .       .       .       .       ?
C5   C2   O3   C4   -172.7(2)     .       .       .       .       ?
C1   C2   O3   C4      8.6(3)     .       .       .       .       ?
O3   C2   C5   C33  -177.86(16)   .       .       .       .       ?
C1   C2   C5   C33     0.8(3)     .       .       .       .       ?
O3   C2   C5   C6      2.3(3)     .       .       .       .       ?
C1   C2   C5   C6   -179.03(18)   .       .       .       .       ?
C2   C5   C6   C7     77.4(2)     .       .       .       .       ?
C33  C5   C6   C7   -102.4(2)     .       .       .       .       ?
C2   C5   C6   C18  -110.1(2)     .       .       .       .       ?
C33  C5   C6   C18    70.0(2)     .       .       .       .       ?
C18  C6   C7   C15    -2.0(3)     .       .       .       .       ?
C5   C6   C7   C15   170.59(17)   .       .       .       .       ?
C18  C6   C7   C8    178.39(19)   .       .       .       .       ?
C5   C6   C7   C8     -9.0(3)     .       .       .       .       ?
C6   C7   C8   C9     -3.2(4)     .       .       .       .       ?
C15  C7   C8   C9    177.1(2)     .       .       .       .       ?
C6   C7   C8   C13   178.9(2)     .       .       .       .       ?
C15  C7   C8   C13    -0.8(2)     .       .       .       .       ?
C13  C8   C9   C10    -0.2(3)     .       .       .       .       ?
C7   C8   C9   C10  -177.9(2)     .       .       .       .       ?
C8   C9   C10  C11    -1.3(3)     .       .       .       .       ?
C8   C9   C10  C19   179.2(2)     .       .       .       .       ?
C9   C10  C11  C12     1.8(3)     .       .       .       .       ?
C19  C10  C11  C12  -178.8(2)     .       .       .       .       ?
C10  C11  C12  C13    -0.6(4)     .       .       .       .       ?
C11  C12  C13  N14   178.6(2)     .       .       .       .       ?
C11  C12  C13  C8     -1.0(3)     .       .       .       .       ?
C9   C8   C13  N14  -178.26(18)   .       .       .       .       ?
C7   C8   C13  N14     0.0(2)     .       .       .       .       ?
C9   C8   C13  C12     1.4(3)     .       .       .       .       ?
C7   C8   C13  C12   179.71(19)   .       .       .       .       ?
C12  C13  N14  C15  -178.9(2)     .       .       .       .       ?
C8   C13  N14  C15     0.7(2)     .       .       .       .       ?
C12  C13  N14  C23     0.7(4)     .       .       .       .       ?
C8   C13  N14  C23  -179.6(2)     .       .       .       .       ?
C13  N14  C15  C16   177.7(2)     .       .       .       .       ?
C23  N14  C15  C16    -1.9(3)     .       .       .       .       ?
C13  N14  C15  C7     -1.3(2)     .       .       .       .       ?
C23  N14  C15  C7    179.1(2)     .       .       .       .       ?
C6   C7   C15  N14  -178.46(17)   .       .       .       .       ?
C8   C7   C15  N14     1.2(2)     .       .       .       .       ?
C6   C7   C15  C16     2.5(3)     .       .       .       .       ?
C8   C7   C15  C16  -177.81(18)   .       .       .       .       ?
N14  C15  C16  C17  -179.6(2)     .       .       .       .       ?
C7   C15  C16  C17    -0.8(3)     .       .       .       .       ?
C15  C16  C17  C18    -1.3(3)     .       .       .       .       ?
C16  C17  C18  O24  -177.84(19)   .       .       .       .       ?
C16  C17  C18  C6      1.8(3)     .       .       .       .       ?
C7   C6   C18  O24   179.59(17)   .       .       .       .       ?
C5   C6   C18  O24     6.8(3)     .       .       .       .       ?
C7   C6   C18  C17    -0.1(3)     .       .       .       .       ?
C5   C6   C18  C17  -172.86(18)   .       .       .       .       ?
C9   C10  C19  C21    -2.2(4)     .       .       .       .       ?
C11  C10  C19  C21   178.4(3)     .       .       .       .       ?
C9   C10  C19  C22  -125.7(3)     .       .       .       .       ?
C11  C10  C19  C22    54.8(3)     .       .       .       .       ?
C9   C10  C19  C20   117.1(3)     .       .       .       .       ?
C11  C10  C19  C20   -62.4(3)     .       .       .       .       ?
C17  C18  O24  C25     4.0(3)     .       .       .       .       ?
C6   C18  O24  C25  -175.65(19)   .       .       .       .       ?
C2   C1   C31  C32     1.1(3)     .       .       .       .       ?
C1   C31  C32  N40  -179.66(19)   .       .       .       .       ?
C1   C31  C32  C33     1.3(3)     .       .       .       .       ?
C2   C5   C33  C32     1.6(3)     .       .       .       .       ?
C6   C5   C33  C32  -178.60(17)   .       .       .       .       ?
C2   C5   C33  C34  -177.84(19)   .       .       .       .       ?
C6   C5   C33  C34     2.0(3)     .       .       .       .       ?
C31  C32  C33  C5     -2.6(3)     .       .       .       .       ?
N40  C32  C33  C5    178.09(17)   .       .       .       .       ?
C31  C32  C33  C34   176.89(17)   .       .       .       .       ?
N40  C32  C33  C34    -2.4(2)     .       .       .       .       ?
C5   C33  C34  C35     5.7(4)     .       .       .       .       ?
C32  C33  C34  C35  -173.8(2)     .       .       .       .       ?
C5   C33  C34  C39  -178.3(2)     .       .       .       .       ?
C32  C33  C34  C39     2.2(2)     .       .       .       .       ?
C39  C34  C35  C36     1.6(3)     .       .       .       .       ?
C33  C34  C35  C36   177.2(2)     .       .       .       .       ?
C34  C35  C36  C37     0.9(3)     .       .       .       .       ?
C34  C35  C36  C41  -174.39(19)   .       .       .       .       ?
C35  C36  C37  C38    -2.0(3)     .       .       .       .       ?
C41  C36  C37  C38   173.1(2)     .       .       .       .       ?
C36  C37  C38  C39     0.6(3)     .       .       .       .       ?
C37  C38  C39  N40  -176.1(2)     .       .       .       .       ?
C37  C38  C39  C34     2.0(3)     .       .       .       .       ?
C35  C34  C39  N40   175.40(17)   .       .       .       .       ?
C33  C34  C39  N40    -1.3(2)     .       .       .       .       ?
C35  C34  C39  C38    -3.1(3)     .       .       .       .       ?
C33  C34  C39  C38  -179.80(19)   .       .       .       .       ?
C38  C39  N40  C32   178.2(2)     .       .       .       .       ?
C34  C39  N40  C32    -0.2(2)     .       .       .       .       ?
C38  C39  N40  C45     2.5(4)     .       .       .       .       ?
C34  C39  N40  C45  -175.8(2)     .       .       .       .       ?
C31  C32  N40  C39  -177.6(2)     .       .       .       .       ?
C33  C32  N40  C39     1.6(2)     .       .       .       .       ?
C31  C32  N40  C45    -1.9(3)     .       .       .       .       ?
C33  C32  N40  C45   177.3(2)     .       .       .       .       ?
C35  C36  C41  C43   -41.9(3)     .       .       .       .       ?
C37  C36  C41  C43   143.0(2)     .       .       .       .       ?
C35  C36  C41  C44  -161.6(2)     .       .       .       .       ?
C37  C36  C41  C44    23.3(3)     .       .       .       .       ?
C35  C36  C41  C42    78.4(3)     .       .       .       .       ?
C37  C36  C41  C42   -96.7(3)     .       .       .       .       ?
C81  C51  C52  O53  -179.0(2)     .       .       .       .       ?
C81  C51  C52  C55    -0.2(3)     .       .       .       .       ?
C55  C52  O53  C54   154.1(2)     .       .       .       .       ?
C51  C52  O53  C54   -27.1(3)     .       .       .       .       ?
O53  C52  C55  C83   177.89(17)   .       .       .       .       ?
C51  C52  C55  C83    -1.0(3)     .       .       .       .       ?
O53  C52  C55  C56    -6.6(3)     .       .       .       .       ?
C51  C52  C55  C56   174.54(19)   .       .       .       .       ?
C52  C55  C56  C68   100.1(2)     .       .       .       .       ?
C83  C55  C56  C68   -84.7(3)     .       .       .       .       ?
C52  C55  C56  C57   -76.6(2)     .       .       .       .       ?
C83  C55  C56  C57    98.7(2)     .       .       .       .       ?
C68  C56  C57  C65    -0.2(3)     .       .       .       .       ?
C55  C56  C57  C65   176.61(17)   .       .       .       .       ?
C68  C56  C57  C58   177.99(19)   .       .       .       .       ?
C55  C56  C57  C58    -5.2(3)     .       .       .       .       ?
C56  C57  C58  C59     0.0(4)     .       .       .       .       ?
C65  C57  C58  C59   178.3(2)     .       .       .       .       ?
C56  C57  C58  C63  -177.9(2)     .       .       .       .       ?
C65  C57  C58  C63     0.5(2)     .       .       .       .       ?
C63  C58  C59  C60     0.7(3)     .       .       .       .       ?
C57  C58  C59  C60  -176.9(2)     .       .       .       .       ?
C58  C59  C60  C61     0.2(3)     .       .       .       .       ?
C58  C59  C60  C69   179.31(17)   .       .       .       .       ?
C59  C60  C61  C62    -0.8(3)     .       .       .       .       ?
C69  C60  C61  C62  -179.94(19)   .       .       .       .       ?
C60  C61  C62  C63     0.5(3)     .       .       .       .       ?
C61  C62  C63  N64   178.86(19)   .       .       .       .       ?
C61  C62  C63  C58     0.4(3)     .       .       .       .       ?
C59  C58  C63  N64  -179.77(17)   .       .       .       .       ?
C57  C58  C63  N64    -1.6(2)     .       .       .       .       ?
C59  C58  C63  C62    -1.0(3)     .       .       .       .       ?
C57  C58  C63  C62   177.16(18)   .       .       .       .       ?
C62  C63  N64  C65  -176.5(2)     .       .       .       .       ?
C58  C63  N64  C65     2.1(2)     .       .       .       .       ?
C62  C63  N64  C73     2.5(3)     .       .       .       .       ?
C58  C63  N64  C73  -178.90(19)   .       .       .       .       ?
C63  N64  C65  C66   176.3(2)     .       .       .       .       ?
C73  N64  C65  C66    -2.8(3)     .       .       .       .       ?
C63  N64  C65  C57    -1.7(2)     .       .       .       .       ?
C73  N64  C65  C57   179.23(19)   .       .       .       .       ?
C56  C57  C65  C66     1.2(3)     .       .       .       .       ?
C58  C57  C65  C66  -177.44(17)   .       .       .       .       ?
C56  C57  C65  N64   179.35(17)   .       .       .       .       ?
C58  C57  C65  N64     0.7(2)     .       .       .       .       ?
N64  C65  C66  C67  -178.77(19)   .       .       .       .       ?
C57  C65  C66  C67    -1.0(3)     .       .       .       .       ?
C65  C66  C67  C68    -0.1(3)     .       .       .       .       ?
C57  C56  C68  O74   177.18(17)   .       .       .       .       ?
C55  C56  C68  O74     0.5(3)     .       .       .       .       ?
C57  C56  C68  C67    -0.9(3)     .       .       .       .       ?
C55  C56  C68  C67  -177.64(19)   .       .       .       .       ?
C66  C67  C68  O74  -176.86(19)   .       .       .       .       ?
C66  C67  C68  C56     1.1(3)     .       .       .       .       ?
C59  C60  C69  C70   -57.8(3)     .       .       .       .       ?
C61  C60  C69  C70   121.3(2)     .       .       .       .       ?
C59  C60  C69  C72  -178.6(2)     .       .       .       .       ?
C61  C60  C69  C72     0.5(3)     .       .       .       .       ?
C59  C60  C69  C71    61.1(2)     .       .       .       .       ?
C61  C60  C69  C71  -119.7(2)     .       .       .       .       ?
C56  C68  O74  C75   155.6(2)     .       .       .       .       ?
C67  C68  O74  C75   -26.3(3)     .       .       .       .       ?
C52  C51  C81  C82    -0.2(3)     .       .       .       .       ?
C51  C81  C82  N90  -178.6(2)     .       .       .       .       ?
C51  C81  C82  C83     2.0(3)     .       .       .       .       ?
C52  C55  C83  C82     2.6(3)     .       .       .       .       ?
C56  C55  C83  C82  -172.63(18)   .       .       .       .       ?
C52  C55  C83  C84  -177.3(2)     .       .       .       .       ?
C56  C55  C83  C84     7.4(3)     .       .       .       .       ?
C81  C82  C83  C55    -3.3(3)     .       .       .       .       ?
N90  C82  C83  C55   177.24(17)   .       .       .       .       ?
C81  C82  C83  C84   176.73(19)   .       .       .       .       ?
N90  C82  C83  C84    -2.8(2)     .       .       .       .       ?
C55  C83  C84  C85     5.6(4)     .       .       .       .       ?
C82  C83  C84  C85  -174.4(2)     .       .       .       .       ?
C55  C83  C84  C89  -178.1(2)     .       .       .       .       ?
C82  C83  C84  C89     1.9(2)     .       .       .       .       ?
C89  C84  C85  C86    -0.1(3)     .       .       .       .       ?
C83  C84  C85  C86   175.8(2)     .       .       .       .       ?
C84  C85  C86  C87     2.1(3)     .       .       .       .       ?
C84  C85  C86  C91  -176.43(19)   .       .       .       .       ?
C85  C86  C87  C88    -1.6(3)     .       .       .       .       ?
C91  C86  C87  C88   176.9(2)     .       .       .       .       ?
C86  C87  C88  C89    -0.8(4)     .       .       .       .       ?
C87  C88  C89  N90  -175.9(2)     .       .       .       .       ?
C87  C88  C89  C84     2.8(3)     .       .       .       .       ?
C85  C84  C89  N90   176.53(18)   .       .       .       .       ?
C83  C84  C89  N90    -0.4(2)     .       .       .       .       ?
C85  C84  C89  C88    -2.4(3)     .       .       .       .       ?
C83  C84  C89  C88  -179.4(2)     .       .       .       .       ?
C88  C89  N90  C82   177.5(2)     .       .       .       .       ?
C84  C89  N90  C82    -1.3(2)     .       .       .       .       ?
C88  C89  N90  C95     3.4(4)     .       .       .       .       ?
C84  C89  N90  C95  -175.4(2)     .       .       .       .       ?
C81  C82  N90  C89  -176.9(2)     .       .       .       .       ?
C83  C82  N90  C89     2.6(2)     .       .       .       .       ?
C81  C82  N90  C95    -2.9(4)     .       .       .       .       ?
C83  C82  N90  C95   176.6(2)     .       .       .       .       ?
C85  C86  C91  C93    -3.8(3)     .       .       .       .       ?
C87  C86  C91  C93   177.7(2)     .       .       .       .       ?
C85  C86  C91  C92  -124.1(2)     .       .       .       .       ?
C87  C86  C91  C92    57.4(3)     .       .       .       .       ?
C85  C86  C91  C94   117.1(2)     .       .       .       .       ?
C87  C86  C91  C94   -61.4(3)     .       .       .       .       ?

#------------------------------------------------------------------------------#
#                                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 SCK122F1                                               #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
