# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1747
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2000-05-12 at 05:26:53
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.1beta3
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : pm1
 
#
#     CCDC ELECTRONIC DATA DEPOSITION FORM (CIF)
#
#     This electronic data deposition form can be used:
#
#     (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
#     (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC
#
#     A comprehensive archive of CIF resources is maintained by the IUCr
#     at its Chester office. This can be accessed
#     by anonymous ftp to ftp.iucr.org
#     or via the WWW at http://www.iucr.org/cif/home.html
#     If data items in this form are not available or not applicable
#     then ignore these items
#     A few items specific to CCDC input are indicated by _ccdc_
#
#     Submission and help information is provided at the end of this form
#-------------------------------------------------------------------------
#1    Global data block identification for start of deposition
 
data_global
 
#
#-------------------------------------------------------------------------
#2    Person making the deposition
#
_publ_contact_author               'Bharadwaj, P.K.'
_publ_contact_author_email          pkb@iitk.ac.in
 
#-------------------------------------------------------------------------
#3    Publication details
#
#     Provide these details if the structure has been published,
#     accepted or submitted for publication
#
#     The CCDC journal deposition number, eg. 182/357,
#     should be included only if it has been assigned by the journal
#
loop_
_publ_author_name
 
''
 
_journal_name_full                 'private communication'
_journal_volume                    ?
_journal_page_first                ?
_journal_page_last                 ?
_journal_year                      ?
_ccdc_journal_depnumber            ?
#
#-------------------------------------------------------------------------
#4    Chemical and physical data
#
#     Note that the units for melting point are Kelvin
#     The compound_id is the identifier for the compound in the published
#       paper, eg. 4a, II, etc.
#     Provide a brief description of any significant biological activity,
#       eg. antimalarial activity
#     If the compound exhibits polymorphism provide brief details,
#       eg. monoclinic form, low-temperature phase, etc.
#     For chemdiag  leave blank - no longer necessary
 
_ccdc_compound_id                  'tris-di-nitro derivative of cryptand'
_ccdc_biological_activity          ?
_ccdc_polymorph                    ?
 
_ccdc_chemdiag_type                ?
_ccdc_chemdiag_records
;
?
;
#
#-------------------------------------------------------------------------
#5    Other data relating to the structure determination and refinement
#
#     Record the radiation type if not X-rays, eg. neutron
#     Record the temperature of the data collection (Kelvin)
#       if not room-temperature
#     Record R_squared if this is the only reliability factor given by
#       your refinement program
#     Describe briefly any disorder, eg. t-Butyl C31-33 disordered over
#       two sites with occupancies 0.6 and 0.4
#     Under ccdc_comments record any other important information
 
_ccdc_temp_data_collection          ?
_ccdc_ls_R_squared                  ?
_ccdc_disorder                      ?
_ccdc_comments
;
?
;
#-------------------------------------------------------------------------
#6    Include your "standard" CIF file here
#     It should contain the following data items:
#       unit cell parameters and volume, z value, space group symbol,
#       R-factor(s), atomic coordinates with standard deviations,
#       occupancy factors, bond lengths and bond angles
#     Other data items may be present but will not necessarily be
#       included in the Cambridge Structural Database
#
#     Do NOT include structure factors
#
#
#-------------------------------------------------------------------------
#SUBMISSION INFORMATION
#
#     For a journal send the form to the address specified by the journal
#
#     For a private communication to the CCDC send the form to the address
#       deposit@ccdc.cam.ac.uk
#
#     For up-to-date information on deposition procedures, check the website
#       http://www.ccdc.cam.ac.uk/
 
data_pm1
 
_audit_creation_date            2000-05-12T05:26:53-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_sum                   'C56 H56 N12 O15'
_chemical_formula_weight                1137.133
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
 
_cell_length_a                          16.63(5)
_cell_length_b                          16.62(9)
_cell_length_c                          16.01(3)
_cell_angle_alpha                       90.00
_cell_angle_beta                        90.00
_cell_angle_gamma                       120.00
_cell_volume                            3829(9)
_cell_formula_units_Z                   3
_cell_measurement_temperature           293(2)
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.2
_exptl_crystal_density_diffrn           1.433
_exptl_crystal_density_method           1.45(2)
_exptl_crystal_F_000                    1727
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           0.108
_exptl_absorpt_correction_T_min         0.9788
_exptl_absorpt_correction_T_max         0.9788
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_number                   3753
_diffrn_reflns_av_R_equivalents         0
_diffrn_reflns_av_sigmaI/netI           0.0699
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              17
_diffrn_reflns_theta_min                1.27
_diffrn_reflns_theta_max                22.47
_diffrn_reflns_theta_full               22.47
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.999
_reflns_number_total                    3753
_reflns_number_gt                       2229
_reflns_threshold_expression            >2sigma(I)
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            SHELXL
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef              0.0038(7)
_refine_ls_number_reflns                3753
_refine_ls_number_parameters            713
_refine_ls_number_restraints            1
_refine_ls_R_factor_all                 0.1122
_refine_ls_R_factor_gt                  0.0457
_refine_ls_wR_factor_ref                0.1459
_refine_ls_wR_factor_gt                 0.1027
_refine_ls_goodness_of_fit_ref          1.289
_refine_ls_restrained_S_all             1.288
_refine_ls_shift/su_max                 0.226
_refine_ls_shift/su_mean                0.034
_refine_ls_abs_structure_details
                                    'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          1(2)
_refine_diff_density_max                0.29
_refine_diff_density_min                -0.332
_refine_diff_density_rms                0.057
 
#----------------------------------------------------------------------------#
#                   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 0 '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 0.006 '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_symmetry_multiplicity
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_disorder_assembly
    _atom_site_disorder_group
N1C N 1.3333 0.6667 1.0490(8) 0.042(3) Uani 1 3 d S . .
N5A N 2 1 2.1515(9) 0.055(4) Uani 1 3 d S . .
N1A N 2 1 1.8619(8) 0.041(3) Uani 1 3 d S . .
N5C N 1.3333 0.6667 1.4485(9) 0.053(4) Uani 1 3 d S . .
C1C C 1.3558(15) 0.6017(10) 1.0152(8) 0.150(8) Uani 1 1 d . . .
H1C1 H 1.422 0.6353 1.0042 0.18 Uiso 1 1 calc R . .
H1C2 H 1.3251 0.5829 0.9614 0.18 Uiso 1 1 calc R . .
C17C C 1.2419(7) 0.5932(7) 1.4757(7) 0.068(3) Uani 1 1 d . . .
H07A H 1.1952 0.6037 1.4499 0.082 Uiso 1 1 calc R . .
H07B H 1.2375 0.5984 1.5357 0.082 Uiso 1 1 calc R . .
C17A C 2.0224(7) 0.9302(7) 2.1826(6) 0.058(3) Uani 1 1 d . . .
H03A H 1.9662 0.8698 2.1837 0.07 Uiso 1 1 calc R . .
H03B H 2.0457 0.9459 2.2393 0.07 Uiso 1 1 calc R . .
O2B O 1.8525(7) 0.8400(6) 1.4634(6) 0.104(3) Uani 1 1 d . . .
C1A C 1.9766(6) 0.9054(6) 1.8412(6) 0.046(2) Uani 1 1 d . . .
H04A H 2.0329 0.9015 1.839 0.055 Uiso 1 1 calc R . .
H04B H 1.9474 0.8888 1.7865 0.055 Uiso 1 1 calc R . .
O3B O 2.1101(5) 0.9426(6) 1.6545(5) 0.087(3) Uani 1 1 d . . .
C16A C 2.0941(7) 0.9248(8) 2.1286(6) 0.058(3) Uani 1 1 d . . .
H16A H 2.1355 0.9849 2.1039 0.07 Uiso 1 1 calc R . .
H16B H 2.1309 0.9063 2.162 0.07 Uiso 1 1 calc R . .
C2C C 1.3362(7) 0.5186(7) 1.0584(6) 0.053(3) Uani 1 1 d . . .
H06A H 1.3611 0.4869 1.0257 0.064 Uiso 1 1 calc R . .
H06B H 1.2693 0.4783 1.0602 0.064 Uiso 1 1 calc R . .
C2A C 1.9114(6) 0.8381(6) 1.9058(6) 0.047(2) Uani 1 1 d . . .
H04C H 1.9385 0.8603 1.9606 0.056 Uiso 1 1 calc R . .
H04D H 1.8537 0.8394 1.9038 0.056 Uiso 1 1 calc R . .
C9C C 1.3077(6) 0.5144(6) 1.2137(6) 0.051(3) Uani 1 1 d . . .
H07C H 1.2535 0.5142 1.1912 0.062 Uiso 1 1 calc R . .
H07D H 1.338 0.5665 1.2519 0.062 Uiso 1 1 calc R . .
C16C C 1.2198(7) 0.4970(7) 1.4561(7) 0.064(3) Uani 1 1 d . . .
H05C H 1.2601 0.4817 1.4877 0.077 Uiso 1 1 calc R . .
H05D H 1.156 0.4534 1.4712 0.077 Uiso 1 1 calc R . .
N3B N 1.8138(8) 0.7717(7) 1.5079(7) 0.073(3) Uani 1 1 d . . .
N2C N 1.3720(5) 0.5287(5) 1.1445(5) 0.044(2) Uani 1 1 d . . .
O5C O 1.2329(4) 0.4907(5) 1.3683(4) 0.0562(18) Uani 1 1 d . . .
O1B O 1.7318(6) 0.7316(5) 1.5256(6) 0.090(3) Uani 1 1 d . . .
O5A O 2.0452(4) 0.8573(4) 2.0646(4) 0.0571(18) Uani 1 1 d . . .
C8C C 1.5006(6) 0.5923(6) 1.2416(6) 0.044(2) Uani 1 1 d . . .
H8C H 1.4607 0.5878 1.2844 0.053 Uiso 1 1 calc R . .
O4C O 1.7801(5) 0.7193(6) 1.2822(6) 0.093(3) Uani 1 1 d . . .
C7C C 1.5934(8) 0.6343(6) 1.2573(6) 0.050(3) Uani 1 1 d . . .
H7C H 1.6162 0.6596 1.3097 0.06 Uiso 1 1 calc R . .
C5B C 1.9544(7) 0.8094(7) 1.5785(6) 0.055(3) Uani 1 1 d . . .
H057 H 1.972 0.8712 1.5687 0.066 Uiso 1 1 calc R . .
C3C C 1.4628(6) 0.5553(6) 1.1621(6) 0.040(2) Uani 1 1 d . . .
N4B N 2.0967(7) 0.8633(8) 1.6581(6) 0.072(3) Uani 1 1 d . . .
N4C N 1.7531(6) 0.6851(6) 1.2139(8) 0.066(3) Uani 1 1 d . . .
C6C C 1.6537(7) 0.6393(6) 1.1955(7) 0.050(3) Uani 1 1 d . . .
C14A C 2.1928(7) 0.8922(7) 2.0002(7) 0.056(3) Uani 1 1 d . . .
H061 H 2.2271 0.937 2.0403 0.067 Uiso 1 1 calc R . .
O3C O 1.8042(6) 0.6901(6) 1.1574(6) 0.101(3) Uani 1 1 d . . .
C4C C 1.5261(6) 0.5528(6) 1.1045(6) 0.038(2) Uani 1 1 d . . .
C5C C 1.6204(6) 0.5970(6) 1.1195(6) 0.044(2) Uani 1 1 d . . .
H5C H 1.6609 0.5982 1.0789 0.053 Uiso 1 1 calc R . .
C15A C 2.0954(6) 0.8422(6) 2.0041(6) 0.047(3) Uani 1 1 d . . .
O2C O 1.5331(6) 0.5225(6) 0.9644(5) 0.098(3) Uani 1 1 d . . .
C8A C 1.7675(7) 0.7077(7) 1.7983(6) 0.055(3) Uani 1 1 d . . .
H079 H 1.7997 0.77 1.7826 0.066 Uiso 1 1 calc R . .
C4B C 1.8719(7) 0.7381(7) 1.5457(6) 0.049(2) Uani 1 1 d . . .
C13A C 2.2376(8) 0.8740(9) 1.9355(8) 0.067(3) Uani 1 1 d . . .
H062 H 2.302 0.9089 1.9318 0.081 Uiso 1 1 calc R . .
O4B O 2.1510(7) 0.8424(6) 1.6871(6) 0.117(4) Uani 1 1 d . . .
C6B C 2.0088(7) 0.7874(7) 1.6252(6) 0.056(3) Uani 1 1 d . . .
N3C N 1.4957(6) 0.4928(6) 1.0297(6) 0.054(2) Uani 1 1 d . . .
N2A N 1.8887(5) 0.7399(5) 1.8976(5) 0.046(2) Uani 1 1 d . . .
C15C C 1.2359(6) 0.4155(7) 1.3398(7) 0.047(2) Uani 1 1 d . . .
C10C C 1.2764(6) 0.4259(6) 1.2620(7) 0.050(3) Uani 1 1 d . . .
C7A C 1.6851(7) 0.6502(8) 1.7604(6) 0.059(3) Uani 1 1 d . . .
H078 H 1.6607 0.6738 1.7215 0.071 Uiso 1 1 calc R . .
C10A C 2.0467(6) 0.7725(6) 1.9464(6) 0.043(2) Uani 1 1 d . . .
C3A C 1.8064(6) 0.6773(6) 1.8603(6) 0.045(2) Uani 1 1 d . . .
C12A C 2.1905(8) 0.8078(9) 1.8786(7) 0.067(3) Uani 1 1 d . . .
H075 H 2.2217 0.795 1.8371 0.081 Uiso 1 1 calc R . .
O4A O 1.5070(7) 0.5353(8) 1.7095(7) 0.126(4) Uani 1 1 d . . .
C9A C 1.9420(6) 0.7127(6) 1.9515(6) 0.044(2) Uani 1 1 d . . .
H03C H 1.9251 0.6493 1.9379 0.053 Uiso 1 1 calc R . .
H03D H 1.9235 0.713 2.0089 0.053 Uiso 1 1 calc R . .
O1C O 1.4348(5) 0.4125(5) 1.0419(5) 0.068(2) Uani 1 1 d . . .
C11A C 2.0945(7) 0.7586(7) 1.8827(7) 0.062(3) Uani 1 1 d . . .
H071 H 2.0612 0.715 1.8414 0.074 Uiso 1 1 calc R . .
C11B C 1.5775(7) 0.5334(6) 1.5105(6) 0.051(3) Uani 1 1 d . . .
H065 H 1.6113 0.5739 1.5536 0.061 Uiso 1 1 calc R . .
C3B C 1.8436(6) 0.6428(6) 1.5571(5) 0.042(2) Uani 1 1 d . . .
C12B C 1.4832(8) 0.4864(7) 1.5145(7) 0.064(3) Uani 1 1 d . . .
H064 H 1.4535 0.4957 1.5597 0.077 Uiso 1 1 calc R . .
C14C C 1.2002(7) 0.3324(7) 1.3829(7) 0.060(3) Uani 1 1 d . . .
H14C H 1.1699 0.3248 1.4336 0.072 Uiso 1 1 calc R . .
C11C C 1.2864(6) 0.3531(6) 1.2306(7) 0.052(3) Uani 1 1 d . . .
H11C H 1.314 0.3592 1.1787 0.063 Uiso 1 1 calc R . .
C7B C 1.9822(7) 0.6963(7) 1.6438(6) 0.056(3) Uani 1 1 d . . .
H048 H 2.0194 0.6822 1.677 0.067 Uiso 1 1 calc R . .
C9B C 1.7296(7) 0.5744(7) 1.4406(6) 0.054(3) Uani 1 1 d . . .
H04E H 1.7495 0.5471 1.3975 0.064 Uiso 1 1 calc R . .
H04F H 1.7523 0.6388 1.426 0.064 Uiso 1 1 calc R . .
C6A C 1.6384(7) 0.5581(8) 1.7794(7) 0.058(3) Uani 1 1 d . . .
C10B C 1.6244(6) 0.5228(6) 1.4446(6) 0.047(2) Uani 1 1 d . . .
N4A N 1.5463(8) 0.4983(9) 1.7441(7) 0.090(3) Uani 1 1 d . . .
C13B C 1.4322(7) 0.4263(7) 1.4533(7) 0.060(3) Uani 1 1 d . . .
H080 H 1.3678 0.3926 1.4574 0.072 Uiso 1 1 calc R . .
C4A C 1.7544(6) 0.5807(6) 1.8762(5) 0.041(2) Uani 1 1 d . . .
C8B C 1.9017(7) 0.6286(7) 1.6128(6) 0.054(3) Uani 1 1 d . . .
H054 H 1.8825 0.5679 1.629 0.065 Uiso 1 1 calc R . .
N2B N 1.7690(5) 0.5696(5) 1.5211(5) 0.049(2) Uani 1 1 d . . .
C15B C 1.5718(7) 0.4633(7) 1.3807(6) 0.051(3) Uani 1 1 d . . .
C14B C 1.4746(7) 0.4153(7) 1.3867(7) 0.058(3) Uani 1 1 d . . .
H066 H 1.4391 0.3753 1.3439 0.07 Uiso 1 1 calc R . .
O2A O 1.7732(5) 0.5643(5) 2.0171(5) 0.073(2) Uani 1 1 d . . .
C5A C 1.6717(7) 0.5212(7) 1.8349(7) 0.059(3) Uani 1 1 d . . .
H5A H 1.6403 0.4577 1.8454 0.071 Uiso 1 1 calc R . .
O5B O 1.6186(4) 0.4538(4) 1.3142(4) 0.0527(18) Uani 1 1 d . . .
C13C C 1.2098(8) 0.2611(7) 1.3501(8) 0.069(3) Uani 1 1 d . . .
H13C H 1.1848 0.205 1.3787 0.083 Uiso 1 1 calc R . .
C12C C 1.2551(7) 0.2710(7) 1.2765(8) 0.066(3) Uani 1 1 d . . .
H12C H 1.2652 0.224 1.2571 0.079 Uiso 1 1 calc R . .
N3A N 1.7723(5) 0.5337(6) 1.9475(6) 0.057(2) Uani 1 1 d . . .
C16B C 1.5654(7) 0.3957(7) 1.2462(6) 0.061(3) Uani 1 1 d . . .
H05E H 1.5277 0.419 1.2216 0.073 Uiso 1 1 calc R . .
H05F H 1.5246 0.3329 1.2659 0.073 Uiso 1 1 calc R . .
O3A O 1.5110(7) 0.4147(8) 1.7575(6) 0.112(3) Uani 1 1 d . . .
C17B C 1.6317(7) 0.3961(7) 1.1827(6) 0.058(3) Uani 1 1 d . . .
H07E H 1.6005 0.3769 1.129 0.07 Uiso 1 1 calc R . .
H07F H 1.6837 0.4588 1.1767 0.07 Uiso 1 1 calc R . .
C2B C 1.7486(6) 0.4730(6) 1.5386(6) 0.048(3) Uani 1 1 d . . .
H03E H 1.8065 0.4723 1.5367 0.057 Uiso 1 1 calc R . .
H03F H 1.7092 0.4329 1.4941 0.057 Uiso 1 1 calc R . .
C1B C 1.7021(6) 0.4327(6) 1.6206(6) 0.053(3) Uani 1 1 d . . .
H03G H 1.7464 0.4629 1.6656 0.063 Uiso 1 1 calc R . .
H03H H 1.6513 0.4447 1.6286 0.063 Uiso 1 1 calc R . .
O1A O 1.7792(6) 0.4658(6) 1.9338(6) 0.099(3) Uani 1 1 d . . .
N5B N 1.6667 0.3333 1.2065(9) 0.057(4) Uani 1 3 d S . .
N1B N 1.6667 0.3333 1.6242(10) 0.065(5) Uani 1 3 d S . .
C1PY C 2.326(4) 0.745(2) 1.7241(14) 0.158(8) Uani 1 1 d . . .
C2PY C 2.249(2) 0.659(4) 1.7248(14) 0.167(9) Uani 1 1 d . . .
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
N1C 0.033(5) 0.033(5) 0.061(9) 0 0 0.016(2)
N5A 0.046(5) 0.046(5) 0.072(10) 0 0 0.023(3)
N1A 0.030(5) 0.030(5) 0.062(9) 0 0 0.015(2)
N5C 0.043(5) 0.043(5) 0.072(10) 0 0 0.022(3)
C1C 0.32(3) 0.090(11) 0.089(10) -0.024(9) -0.062(13) 0.139(15)
C17C 0.062(7) 0.071(8) 0.070(7) 0.006(6) 0.013(6) 0.032(6)
C17A 0.043(6) 0.060(7) 0.065(7) 0.007(6) -0.003(5) 0.022(6)
O2B 0.109(7) 0.072(6) 0.127(8) 0.021(6) -0.041(6) 0.042(6)
C1A 0.034(5) 0.032(5) 0.064(6) -0.002(5) -0.004(5) 0.011(5)
O3B 0.080(6) 0.045(5) 0.104(7) -0.008(4) -0.002(5) 0.008(5)
C16A 0.048(6) 0.063(7) 0.060(7) -0.007(6) -0.013(6) 0.024(6)
C2C 0.046(6) 0.047(6) 0.074(8) -0.017(6) -0.017(5) 0.029(5)
C2A 0.042(6) 0.041(6) 0.060(6) -0.008(5) 0.001(5) 0.024(5)
C9C 0.041(6) 0.045(6) 0.073(7) 0.009(5) 0.007(5) 0.025(5)
C16C 0.053(7) 0.055(7) 0.082(9) 0.007(6) 0.000(6) 0.025(6)
N3B 0.081(8) 0.050(6) 0.090(8) -0.007(6) -0.026(7) 0.034(6)
N2C 0.040(5) 0.041(5) 0.056(5) 0.004(4) 0.000(4) 0.023(4)
O5C 0.059(5) 0.052(4) 0.062(5) 0.007(4) 0.008(4) 0.030(4)
O1B 0.058(5) 0.056(5) 0.164(8) -0.005(5) -0.022(6) 0.035(5)
O5A 0.033(4) 0.054(4) 0.081(5) -0.016(4) -0.011(4) 0.020(3)
C8C 0.048(7) 0.034(5) 0.051(6) 0.000(5) 0.002(5) 0.022(5)
O4C 0.056(5) 0.096(6) 0.097(7) -0.003(6) -0.035(5) 0.016(5)
C7C 0.068(8) 0.035(6) 0.061(7) -0.009(5) -0.015(6) 0.035(6)
C5B 0.065(7) 0.032(6) 0.062(7) -0.005(5) -0.004(6) 0.018(6)
C3C 0.037(6) 0.025(5) 0.064(6) 0.003(5) 0.003(5) 0.020(4)
N4B 0.058(7) 0.070(8) 0.068(6) 0.002(6) -0.016(5) 0.015(6)
N4C 0.041(6) 0.051(6) 0.092(8) -0.002(6) -0.016(6) 0.012(5)
C6C 0.041(6) 0.035(6) 0.079(8) 0.002(5) -0.004(6) 0.022(5)
C14A 0.041(7) 0.041(6) 0.087(8) 0.005(6) -0.021(6) 0.022(5)
O3C 0.046(5) 0.104(7) 0.125(8) -0.021(6) 0.004(5) 0.017(5)
C4C 0.030(6) 0.034(5) 0.057(6) 0.004(5) 0.007(5) 0.020(4)
C5C 0.043(6) 0.035(5) 0.059(7) 0.001(5) 0.008(5) 0.023(5)
C15A 0.034(6) 0.044(6) 0.072(7) 0.004(5) -0.009(5) 0.027(5)
O2C 0.122(7) 0.075(6) 0.064(5) -0.009(5) 0.032(6) 0.024(6)
C8A 0.055(7) 0.044(6) 0.063(7) -0.001(5) -0.011(6) 0.023(6)
C4B 0.049(6) 0.050(7) 0.055(6) -0.003(5) -0.011(5) 0.030(6)
C13A 0.043(7) 0.087(9) 0.081(8) 0.026(7) 0.016(7) 0.039(7)
O4B 0.073(6) 0.085(6) 0.149(8) 0.017(6) -0.057(6) 0.007(5)
C6B 0.054(7) 0.044(7) 0.053(6) 0.000(5) -0.007(6) 0.014(6)
N3C 0.055(6) 0.044(6) 0.066(6) -0.008(5) 0.003(5) 0.027(5)
N2A 0.041(5) 0.035(5) 0.066(5) 0.003(4) -0.010(4) 0.022(4)
C15C 0.032(5) 0.041(6) 0.063(7) -0.002(6) -0.009(5) 0.014(5)
C10C 0.035(6) 0.033(6) 0.080(8) 0.001(6) -0.011(5) 0.015(5)
C7A 0.054(7) 0.065(8) 0.056(7) -0.005(6) -0.011(6) 0.028(7)
C10A 0.040(6) 0.038(6) 0.052(6) 0.010(5) 0.001(5) 0.022(5)
C3A 0.031(5) 0.030(6) 0.070(7) -0.004(5) -0.001(5) 0.011(5)
C12A 0.067(9) 0.088(9) 0.050(7) 0.007(7) 0.014(6) 0.041(7)
O4A 0.090(7) 0.134(9) 0.139(9) -0.014(7) -0.062(7) 0.045(7)
C9A 0.045(6) 0.037(5) 0.054(6) -0.003(5) 0.000(5) 0.022(5)
O1C 0.054(5) 0.045(5) 0.102(6) -0.016(4) -0.007(4) 0.022(4)
C11A 0.057(8) 0.065(8) 0.065(7) -0.002(6) 0.001(6) 0.031(7)
C11B 0.057(7) 0.044(6) 0.058(7) -0.004(5) -0.011(6) 0.030(6)
C3B 0.040(6) 0.037(6) 0.047(6) 0.001(5) 0.002(5) 0.018(5)
C12B 0.057(8) 0.070(8) 0.082(9) -0.010(7) -0.012(7) 0.044(7)
C14C 0.051(7) 0.045(7) 0.072(7) 0.006(6) -0.002(6) 0.015(6)
C11C 0.029(6) 0.032(6) 0.083(8) 0.007(6) -0.006(5) 0.006(5)
C7B 0.049(7) 0.054(7) 0.054(7) 0.008(5) -0.007(5) 0.018(6)
C9B 0.053(7) 0.045(6) 0.050(6) 0.000(5) -0.012(5) 0.014(5)
C6A 0.038(6) 0.063(8) 0.059(7) -0.011(6) -0.011(5) 0.015(6)
C10B 0.048(6) 0.040(6) 0.054(6) -0.010(5) -0.015(5) 0.024(5)
N4A 0.066(8) 0.075(8) 0.100(9) -0.029(7) -0.010(7) 0.013(7)
C13B 0.046(7) 0.067(8) 0.072(8) -0.001(7) 0.000(7) 0.031(6)
C4A 0.045(6) 0.049(6) 0.040(5) 0.001(5) 0.001(5) 0.031(5)
C8B 0.043(6) 0.045(6) 0.062(7) 0.007(5) -0.009(6) 0.013(5)
N2B 0.043(5) 0.035(5) 0.064(6) 0.000(4) -0.012(4) 0.017(4)
C15B 0.046(7) 0.058(7) 0.054(7) 0.004(6) 0.001(5) 0.030(6)
C14B 0.040(7) 0.061(7) 0.073(8) 0.008(6) -0.011(6) 0.025(6)
O2A 0.061(5) 0.092(6) 0.068(5) 0.019(5) 0.016(4) 0.040(4)
C5A 0.053(7) 0.038(6) 0.067(8) -0.025(6) 0.004(6) 0.009(6)
O5B 0.050(4) 0.047(4) 0.055(4) -0.015(3) -0.017(4) 0.020(3)
C13C 0.072(8) 0.035(7) 0.079(9) 0.009(6) -0.027(7) 0.010(6)
C12C 0.059(7) 0.029(6) 0.102(10) -0.006(6) -0.015(7) 0.016(5)
N3A 0.044(5) 0.050(6) 0.072(7) -0.008(5) 0.003(5) 0.020(5)
C16B 0.054(7) 0.051(7) 0.084(8) 0.000(6) -0.005(6) 0.030(6)
O3A 0.087(7) 0.092(7) 0.112(7) -0.043(6) -0.034(6) 0.011(6)
C17B 0.060(7) 0.058(7) 0.065(7) 0.001(6) -0.009(6) 0.036(6)
C2B 0.037(6) 0.040(6) 0.069(7) -0.006(5) -0.011(5) 0.021(5)
C1B 0.037(6) 0.042(6) 0.076(8) 0.003(5) 0.004(5) 0.018(5)
O1A 0.113(7) 0.048(5) 0.146(8) -0.009(5) -0.013(6) 0.048(5)
N5B 0.057(6) 0.057(6) 0.057(9) 0 0 0.028(3)
N1B 0.030(5) 0.030(5) 0.133(14) 0 0 0.015(3)
C1PY 0.18(2) 0.15(3) 0.158(19) -0.033(16) 0.00(2) 0.10(3)
C2PY 0.17(3) 0.17(3) 0.143(18) 0.01(2) 0.030(17) 0.07(3)
 
 
#----------------------------------------------------------------------------#
#                   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
N1C C1C 1.414(15) 2_755 ?
N1C C1C 1.414(14) 3_775 ?
N1C C1C 1.414(15) . ?
N5A C17A 1.470(13) 2_855 ?
N5A C17A 1.471(12) . ?
N5A C17A 1.472(11) 3_885 ?
N1A C1A 1.457(12) . ?
N1A C1A 1.458(10) 2_855 ?
N1A C1A 1.458(10) 3_885 ?
N5C C17C 1.460(14) 3_775 ?
N5C C17C 1.461(12) . ?
N5C C17C 1.461(12) 2_755 ?
C1C C2C 1.430(16) . ?
C1C H1C1 0.97 . ?
C1C H1C2 0.97 . ?
C17C C16C 1.483(16) . ?
C17C H07A 0.97 . ?
C17C H07B 0.97 . ?
C17A C16A 1.512(14) . ?
C17A H03A 0.97 . ?
C17A H03B 0.97 . ?
O2B N3B 1.217(12) . ?
C1A C2A 1.512(12) . ?
C1A H04A 0.97 . ?
C1A H04B 0.97 . ?
O3B N4B 1.222(14) . ?
C16A O5A 1.433(12) . ?
C16A H16A 0.97 . ?
C16A H16B 0.97 . ?
C2C N2C 1.476(12) . ?
C2C H06A 0.97 . ?
C2C H06B 0.97 . ?
C2A N2A 1.486(14) . ?
C2A H04C 0.97 . ?
C2A H04D 0.97 . ?
C9C N2C 1.474(11) . ?
C9C C10C 1.505(15) . ?
C9C H07C 0.97 . ?
C9C H07D 0.97 . ?
C16C O5C 1.433(12) . ?
C16C H05C 0.97 . ?
C16C H05D 0.97 . ?
N3B O1B 1.215(12) . ?
N3B C4B 1.465(14) . ?
N2C C3C 1.374(11) . ?
O5C C15C 1.355(13) . ?
O5A C15A 1.381(11) . ?
C8C C7C 1.361(13) . ?
C8C C3C 1.415(12) . ?
C8C H8C 0.93 . ?
O4C N4C 1.210(11) . ?
C7C C6C 1.381(14) . ?
C7C H7C 0.93 . ?
C5B C6B 1.356(14) . ?
C5B C4B 1.391(13) . ?
C5B H057 0.93 . ?
C3C C4C 1.416(12) . ?
N4B O4B 1.211(12) . ?
N4B C6B 1.469(14) . ?
N4C O3C 1.214(11) . ?
N4C C6C 1.463(13) . ?
C6C C5C 1.374(13) . ?
C14A C13A 1.394(15) . ?
C14A C15A 1.404(13) . ?
C14A H061 0.93 . ?
C4C C5C 1.380(12) . ?
C4C N3C 1.475(12) . ?
C5C H5C 0.93 . ?
C15A C10A 1.383(13) . ?
O2C N3C 1.191(10) . ?
C8A C7A 1.359(13) . ?
C8A C3A 1.409(13) . ?
C8A H079 0.93 . ?
C4B C3B 1.420(15) . ?
C13A C12A 1.338(15) . ?
C13A H062 0.93 . ?
C6B C7B 1.381(15) . ?
N3C O1C 1.222(11) . ?
N2A C3A 1.373(12) . ?
N2A C9A 1.460(11) . ?
C15C C10C 1.385(13) . ?
C15C C14C 1.383(14) . ?
C10C C11C 1.393(15) . ?
C7A C6A 1.360(16) . ?
C7A H078 0.93 . ?
C10A C11A 1.382(13) . ?
C10A C9A 1.514(13) . ?
C3A C4A 1.414(15) . ?
C12A C11A 1.384(15) . ?
C12A H075 0.93 . ?
O4A N4A 1.231(15) . ?
C9A H03C 0.97 . ?
C9A H03D 0.97 . ?
C11A H071 0.93 . ?
C11B C12B 1.360(14) . ?
C11B C10B 1.375(13) . ?
C11B H065 0.93 . ?
C3B N2B 1.355(12) . ?
C3B C8B 1.418(13) . ?
C12B C13B 1.352(14) . ?
C12B H064 0.93 . ?
C14C C13C 1.376(16) . ?
C14C H14C 0.93 . ?
C11C C12C 1.400(15) . ?
C11C H11C 0.93 . ?
C7B C8B 1.340(13) . ?
C7B H048 0.93 . ?
C9B N2B 1.465(11) . ?
C9B C10B 1.517(14) . ?
C9B H04E 0.97 . ?
C9B H04F 0.97 . ?
C6A C5A 1.345(15) . ?
C6A N4A 1.459(15) . ?
C10B C15B 1.386(14) . ?
N4A O3A 1.226(15) . ?
C13B C14B 1.341(14) . ?
C13B H080 0.93 . ?
C4A C5A 1.394(13) . ?
C4A N3A 1.494(12) . ?
C8B H054 0.93 . ?
N2B C2B 1.492(14) . ?
C15B O5B 1.373(11) . ?
C15B C14B 1.403(13) . ?
C14B H066 0.93 . ?
O2A N3A 1.221(9) . ?
C5A H5A 0.93 . ?
O5B C16B 1.429(11) . ?
C13C C12C 1.365(15) . ?
C13C H13C 0.93 . ?
C12C H12C 0.93 . ?
N3A O1A 1.210(12) . ?
C16B C17B 1.497(13) . ?
C16B H05E 0.97 . ?
C16B H05F 0.97 . ?
C17B N5B 1.476(12) . ?
C17B H07E 0.97 . ?
C17B H07F 0.97 . ?
C2B C1B 1.501(12) . ?
C2B H03E 0.97 . ?
C2B H03F 0.97 . ?
C1B N1B 1.449(13) . ?
C1B H03G 0.97 . ?
C1B H03H 0.97 . ?
N5B C17B 1.475(12) 2_745 ?
N5B C17B 1.477(10) 3_875 ?
N1B C1B 1.450(10) 2_745 ?
N1B C1B 1.451(10) 3_875 ?
C1PY C2PY 1.37(2) . ?
C1PY C2PY 1.34(2) 3_985 ?
C2PY C1PY 1.34(2) 2_845 ?
 
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
C1C N1C C1C 106.3(8) 2_755 3_775 ?
C1C N1C C1C 106.3(8) 2_755 . ?
C1C N1C C1C 106.4(8) 3_775 . ?
C17A N5A C17A 109.2(7) 2_855 . ?
C17A N5A C17A 109.1(7) 2_855 3_885 ?
C17A N5A C17A 109.2(7) . 3_885 ?
C1A N1A C1A 114.9(5) . 2_855 ?
C1A N1A C1A 115.0(5) . 3_885 ?
C1A N1A C1A 115.0(5) 2_855 3_885 ?
C17C N5C C17C 111.4(7) 3_775 . ?
C17C N5C C17C 111.6(7) 3_775 2_755 ?
C17C N5C C17C 111.6(7) . 2_755 ?
N1C C1C C2C 122.2(13) . . ?
N1C C1C H1C1 106.8 . . ?
C2C C1C H1C1 106.8 . . ?
N1C C1C H1C2 106.7 . . ?
C2C C1C H1C2 106.7 . . ?
H1C1 C1C H1C2 106.6 . . ?
N5C C17C C16C 115.5(9) . . ?
N5C C17C H07A 108.4 . . ?
C16C C17C H07A 108.4 . . ?
N5C C17C H07B 108.4 . . ?
C16C C17C H07B 108.4 . . ?
H07A C17C H07B 107.5 . . ?
N5A C17A C16A 111.9(9) . . ?
N5A C17A H03A 109.2 . . ?
C16A C17A H03A 109.2 . . ?
N5A C17A H03B 109.3 . . ?
C16A C17A H03B 109.2 . . ?
H03A C17A H03B 107.9 . . ?
N1A C1A C2A 110.3(8) . . ?
N1A C1A H04A 109.6 . . ?
C2A C1A H04A 109.6 . . ?
N1A C1A H04B 109.6 . . ?
C2A C1A H04B 109.6 . . ?
H04A C1A H04B 108.1 . . ?
O5A C16A C17A 107.4(8) . . ?
O5A C16A H16A 110.2 . . ?
C17A C16A H16A 110.2 . . ?
O5A C16A H16B 110.2 . . ?
C17A C16A H16B 110.2 . . ?
H16A C16A H16B 108.5 . . ?
C1C C2C N2C 117.2(9) . . ?
C1C C2C H06A 107.9 . . ?
N2C C2C H06A 108 . . ?
C1C C2C H06B 108.1 . . ?
N2C C2C H06B 108 . . ?
H06A C2C H06B 107.3 . . ?
N2A C2A C1A 116.5(7) . . ?
N2A C2A H04C 108.2 . . ?
C1A C2A H04C 108.2 . . ?
N2A C2A H04D 108.2 . . ?
C1A C2A H04D 108.2 . . ?
H04C C2A H04D 107.3 . . ?
N2C C9C C10C 114.4(8) . . ?
N2C C9C H07C 108.7 . . ?
C10C C9C H07C 108.7 . . ?
N2C C9C H07D 108.7 . . ?
C10C C9C H07D 108.7 . . ?
H07C C9C H07D 107.6 . . ?
O5C C16C C17C 108.7(9) . . ?
O5C C16C H05C 109.9 . . ?
C17C C16C H05C 109.9 . . ?
O5C C16C H05D 109.9 . . ?
C17C C16C H05D 110 . . ?
H05C C16C H05D 108.3 . . ?
O2B N3B O1B 124.9(11) . . ?
O2B N3B C4B 117.1(11) . . ?
O1B N3B C4B 117.9(10) . . ?
C3C N2C C2C 122.9(8) . . ?
C3C N2C C9C 119.4(8) . . ?
C2C N2C C9C 117.7(8) . . ?
C15C O5C C16C 118.3(8) . . ?
C15A O5A C16A 119.0(7) . . ?
C7C C8C C3C 122.0(9) . . ?
C7C C8C H8C 119 . . ?
C3C C8C H8C 119 . . ?
C8C C7C C6C 120.2(10) . . ?
C8C C7C H7C 119.9 . . ?
C6C C7C H7C 119.9 . . ?
C6B C5B C4B 119.0(9) . . ?
C6B C5B H057 120.5 . . ?
C4B C5B H057 120.5 . . ?
N2C C3C C8C 120.0(8) . . ?
N2C C3C C4C 124.8(9) . . ?
C8C C3C C4C 115.1(8) . . ?
O4B N4B O3B 124.6(10) . . ?
O4B N4B C6B 117.0(11) . . ?
O3B N4B C6B 118.4(11) . . ?
O4C N4C O3C 123.9(10) . . ?
O4C N4C C6C 118.8(11) . . ?
O3C N4C C6C 117.2(11) . . ?
C5C C6C C7C 120.6(9) . . ?
C5C C6C N4C 120.2(10) . . ?
C7C C6C N4C 119.1(11) . . ?
C13A C14A C15A 119.3(10) . . ?
C13A C14A H061 120.4 . . ?
C15A C14A H061 120.3 . . ?
C5C C4C C3C 122.3(9) . . ?
C5C C4C N3C 114.4(8) . . ?
C3C C4C N3C 122.8(8) . . ?
C6C C5C C4C 119.0(9) . . ?
C6C C5C H5C 120.5 . . ?
C4C C5C H5C 120.5 . . ?
O5A C15A C10A 117.8(8) . . ?
O5A C15A C14A 123.2(9) . . ?
C10A C15A C14A 118.9(10) . . ?
C7A C8A C3A 122.9(10) . . ?
C7A C8A H079 118.6 . . ?
C3A C8A H079 118.5 . . ?
C5B C4B C3B 122.4(9) . . ?
C5B C4B N3B 112.8(9) . . ?
C3B C4B N3B 124.3(9) . . ?
C12A C13A C14A 121.8(10) . . ?
C12A C13A H062 119.1 . . ?
C14A C13A H062 119.1 . . ?
C5B C6B C7B 121.6(10) . . ?
C5B C6B N4B 118.5(10) . . ?
C7B C6B N4B 120.0(11) . . ?
O2C N3C O1C 124.7(9) . . ?
O2C N3C C4C 120.1(9) . . ?
O1C N3C C4C 115.1(9) . . ?
C3A N2A C9A 123.5(8) . . ?
C3A N2A C2A 118.6(7) . . ?
C9A N2A C2A 115.4(7) . . ?
O5C C15C C10C 115.4(9) . . ?
O5C C15C C14C 123.8(10) . . ?
C10C C15C C14C 120.8(10) . . ?
C15C C10C C11C 118.6(9) . . ?
C15C C10C C9C 119.5(9) . . ?
C11C C10C C9C 121.9(10) . . ?
C6A C7A C8A 119.9(10) . . ?
C6A C7A H078 120 . . ?
C8A C7A H078 120.1 . . ?
C11A C10A C15A 119.2(9) . . ?
C11A C10A C9A 120.0(9) . . ?
C15A C10A C9A 120.8(9) . . ?
N2A C3A C4A 126.4(9) . . ?
N2A C3A C8A 119.7(8) . . ?
C4A C3A C8A 113.9(8) . . ?
C13A C12A C11A 118.7(10) . . ?
C13A C12A H075 120.6 . . ?
C11A C12A H075 120.7 . . ?
N2A C9A C10A 116.2(7) . . ?
N2A C9A H03C 108.3 . . ?
C10A C9A H03C 108.2 . . ?
N2A C9A H03D 108.3 . . ?
C10A C9A H03D 108.3 . . ?
H03C C9A H03D 107.4 . . ?
C10A C11A C12A 121.8(10) . . ?
C10A C11A H071 119.1 . . ?
C12A C11A H071 119.1 . . ?
C12B C11B C10B 121.9(10) . . ?
C12B C11B H065 119 . . ?
C10B C11B H065 119 . . ?
N2B C3B C8B 120.7(9) . . ?
N2B C3B C4B 126.1(9) . . ?
C8B C3B C4B 113.1(8) . . ?
C13B C12B C11B 120.4(11) . . ?
C13B C12B H064 119.8 . . ?
C11B C12B H064 119.8 . . ?
C13C C14C C15C 119.4(11) . . ?
C13C C14C H14C 120.3 . . ?
C15C C14C H14C 120.3 . . ?
C12C C11C C10C 120.6(11) . . ?
C12C C11C H11C 119.7 . . ?
C10C C11C H11C 119.7 . . ?
C8B C7B C6B 118.5(10) . . ?
C8B C7B H048 120.7 . . ?
C6B C7B H048 120.7 . . ?
N2B C9B C10B 110.6(8) . . ?
N2B C9B H04E 109.5 . . ?
C10B C9B H04E 109.5 . . ?
N2B C9B H04F 109.5 . . ?
C10B C9B H04F 109.5 . . ?
H04E C9B H04F 108.1 . . ?
C5A C6A C7A 121.8(10) . . ?
C5A C6A N4A 118.4(12) . . ?
C7A C6A N4A 119.6(12) . . ?
C11B C10B C15B 117.5(9) . . ?
C11B C10B C9B 121.9(9) . . ?
C15B C10B C9B 120.5(9) . . ?
O3A N4A O4A 124.9(12) . . ?
O3A N4A C6A 116.7(14) . . ?
O4A N4A C6A 118.1(13) . . ?
C14B C13B C12B 120.0(11) . . ?
C14B C13B H080 120 . . ?
C12B C13B H080 120 . . ?
C5A C4A C3A 123.0(9) . . ?
C5A C4A N3A 112.0(9) . . ?
C3A C4A N3A 124.2(8) . . ?
C7B C8B C3B 124.8(10) . . ?
C7B C8B H054 117.6 . . ?
C3B C8B H054 117.6 . . ?
C3B N2B C9B 123.9(8) . . ?
C3B N2B C2B 120.0(8) . . ?
C9B N2B C2B 110.8(7) . . ?
O5B C15B C10B 117.6(9) . . ?
O5B C15B C14B 123.1(9) . . ?
C10B C15B C14B 119.3(10) . . ?
C13B C14B C15B 120.8(10) . . ?
C13B C14B H066 119.6 . . ?
C15B C14B H066 119.6 . . ?
C6A C5A C4A 118.3(10) . . ?
C6A C5A H5A 120.9 . . ?
C4A C5A H5A 120.8 . . ?
C15B O5B C16B 118.3(8) . . ?
C12C C13C C14C 121.4(10) . . ?
C12C C13C H13C 119.3 . . ?
C14C C13C H13C 119.3 . . ?
C13C C12C C11C 118.9(10) . . ?
C13C C12C H12C 120.6 . . ?
C11C C12C H12C 120.5 . . ?
O1A N3A O2A 124.5(10) . . ?
O1A N3A C4A 119.0(10) . . ?
O2A N3A C4A 116.3(9) . . ?
O5B C16B C17B 108.1(8) . . ?
O5B C16B H05E 110.1 . . ?
C17B C16B H05E 110.1 . . ?
O5B C16B H05F 110.1 . . ?
C17B C16B H05F 110.1 . . ?
H05E C16B H05F 108.4 . . ?
N5B C17B C16B 111.8(9) . . ?
N5B C17B H07E 109.2 . . ?
C16B C17B H07E 109.3 . . ?
N5B C17B H07F 109.3 . . ?
C16B C17B H07F 109.3 . . ?
H07E C17B H07F 107.9 . . ?
N2B C2B C1B 115.7(8) . . ?
N2B C2B H03E 108.4 . . ?
C1B C2B H03E 108.4 . . ?
N2B C2B H03F 108.3 . . ?
C1B C2B H03F 108.3 . . ?
H03E C2B H03F 107.4 . . ?
N1B C1B C2B 111.7(9) . . ?
N1B C1B H03G 109.3 . . ?
C2B C1B H03G 109.3 . . ?
N1B C1B H03H 109.3 . . ?
C2B C1B H03H 109.3 . . ?
H03G C1B H03H 107.9 . . ?
C17B N5B C17B 113.6(6) 2_745 . ?
C17B N5B C17B 113.5(5) 2_745 3_875 ?
C17B N5B C17B 113.6(5) . 3_875 ?
C1B N1B C1B 119.79(13) . 2_745 ?
C1B N1B C1B 119.84(17) . 3_875 ?
C1B N1B C1B 119.9(2) 2_745 3_875 ?
C2PY C1PY C2PY 119(3) . 3_985 ?
C1PY C2PY C1PY 121(3) . 2_845 ?
 
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
C1C N1C C1C C2C 151.9(18) 2_755 . . . ?
C1C N1C C1C C2C -95(2) 3_775 . . . ?
C17C N5C C17C C16C -176.0(8) 3_775 . . . ?
C17C N5C C17C C16C -50.5(17) 2_755 . . . ?
C17A N5A C17A C16A -83.3(14) 2_855 . . . ?
C17A N5A C17A C16A 157.4(9) 3_885 . . . ?
C1A N1A C1A C2A 144.7(9) 2_855 . . . ?
C1A N1A C1A C2A -78.2(13) 3_885 . . . ?
N5A C17A C16A O5A -89.7(10) . . . . ?
N1C C1C C2C N2C -54(2) . . . . ?
N1A C1A C2A N2A -174.2(7) . . . . ?
N5C C17C C16C O5C -54.0(13) . . . . ?
C1C C2C N2C C3C -79.0(13) . . . . ?
C1C C2C N2C C9C 97.6(13) . . . . ?
C10C C9C N2C C3C -75.0(10) . . . . ?
C10C C9C N2C C2C 108.3(9) . . . . ?
C17C C16C O5C C15C 166.1(8) . . . . ?
C17A C16A O5A C15A 177.0(7) . . . . ?
C3C C8C C7C C6C -2.0(13) . . . . ?
C2C N2C C3C C8C 159.8(8) . . . . ?
C9C N2C C3C C8C -16.8(11) . . . . ?
C2C N2C C3C C4C -17.2(12) . . . . ?
C9C N2C C3C C4C 166.2(8) . . . . ?
C7C C8C C3C N2C -168.4(8) . . . . ?
C7C C8C C3C C4C 8.9(12) . . . . ?
C8C C7C C6C C5C -4.3(13) . . . . ?
C8C C7C C6C N4C 179.8(8) . . . . ?
O4C N4C C6C C5C -177.7(10) . . . . ?
O3C N4C C6C C5C 5.7(14) . . . . ?
O4C N4C C6C C7C -1.7(13) . . . . ?
O3C N4C C6C C7C -178.3(10) . . . . ?
N2C C3C C4C C5C 166.7(8) . . . . ?
C8C C3C C4C C5C -10.4(12) . . . . ?
N2C C3C C4C N3C -21.9(13) . . . . ?
C8C C3C C4C N3C 161.0(8) . . . . ?
C7C C6C C5C C4C 2.8(13) . . . . ?
N4C C6C C5C C4C 178.8(8) . . . . ?
C3C C4C C5C C6C 4.8(13) . . . . ?
N3C C4C C5C C6C -167.2(8) . . . . ?
C16A O5A C15A C10A 175.8(8) . . . . ?
C16A O5A C15A C14A -2.4(13) . . . . ?
C13A C14A C15A O5A -178.2(9) . . . . ?
C13A C14A C15A C10A 3.6(13) . . . . ?
C6B C5B C4B C3B -1.8(15) . . . . ?
C6B C5B C4B N3B 171.1(10) . . . . ?
O2B N3B C4B C5B 44.4(13) . . . . ?
O1B N3B C4B C5B -132.9(10) . . . . ?
O2B N3B C4B C3B -142.8(10) . . . . ?
O1B N3B C4B C3B 39.8(15) . . . . ?
C15A C14A C13A C12A -2.5(15) . . . . ?
C4B C5B C6B C7B -2.9(15) . . . . ?
C4B C5B C6B N4B 178.7(9) . . . . ?
O4B N4B C6B C5B -167.8(11) . . . . ?
O3B N4B C6B C5B 12.3(15) . . . . ?
O4B N4B C6B C7B 13.8(15) . . . . ?
O3B N4B C6B C7B -166.2(10) . . . . ?
C5C C4C N3C O2C -51.1(12) . . . . ?
C3C C4C N3C O2C 136.9(10) . . . . ?
C5C C4C N3C O1C 125.5(9) . . . . ?
C3C C4C N3C O1C -46.5(11) . . . . ?
C1A C2A N2A C3A -99.1(10) . . . . ?
C1A C2A N2A C9A 98.5(9) . . . . ?
C16C O5C C15C C10C -160.8(8) . . . . ?
C16C O5C C15C C14C 20.4(12) . . . . ?
O5C C15C C10C C11C 176.7(8) . . . . ?
C14C C15C C10C C11C -4.5(13) . . . . ?
O5C C15C C10C C9C -3.7(12) . . . . ?
C14C C15C C10C C9C 175.2(8) . . . . ?
N2C C9C C10C C15C 163.7(8) . . . . ?
N2C C9C C10C C11C -16.6(13) . . . . ?
C3A C8A C7A C6A -2.8(15) . . . . ?
O5A C15A C10A C11A 176.9(8) . . . . ?
C14A C15A C10A C11A -4.8(13) . . . . ?
O5A C15A C10A C9A -2.2(12) . . . . ?
C14A C15A C10A C9A 176.1(8) . . . . ?
C9A N2A C3A C4A 9.3(14) . . . . ?
C2A N2A C3A C4A -151.6(9) . . . . ?
C9A N2A C3A C8A -169.1(8) . . . . ?
C2A N2A C3A C8A 30.0(12) . . . . ?
C7A C8A C3A N2A -178.1(9) . . . . ?
C7A C8A C3A C4A 3.3(14) . . . . ?
C14A C13A C12A C11A 2.4(17) . . . . ?
C3A N2A C9A C10A 144.9(9) . . . . ?
C2A N2A C9A C10A -53.6(11) . . . . ?
C11A C10A C9A N2A -81.5(11) . . . . ?
C15A C10A C9A N2A 97.5(10) . . . . ?
C15A C10A C11A C12A 5.0(15) . . . . ?
C9A C10A C11A C12A -176.0(9) . . . . ?
C13A C12A C11A C10A -3.7(17) . . . . ?
C5B C4B C3B N2B -173.6(9) . . . . ?
N3B C4B C3B N2B 14.3(16) . . . . ?
C5B C4B C3B C8B 6.9(13) . . . . ?
N3B C4B C3B C8B -165.2(9) . . . . ?
C10B C11B C12B C13B 0.8(15) . . . . ?
O5C C15C C14C C13C -177.6(9) . . . . ?
C10C C15C C14C C13C 3.7(14) . . . . ?
C15C C10C C11C C12C 0.7(13) . . . . ?
C9C C10C C11C C12C -179.0(9) . . . . ?
C5B C6B C7B C8B 1.6(15) . . . . ?
N4B C6B C7B C8B -180.0(9) . . . . ?
C8A C7A C6A C5A -0.4(16) . . . . ?
C8A C7A C6A N4A 174.7(10) . . . . ?
C12B C11B C10B C15B 1.3(14) . . . . ?
C12B C11B C10B C9B -179.3(9) . . . . ?
N2B C9B C10B C11B 45.5(12) . . . . ?
N2B C9B C10B C15B -135.1(9) . . . . ?
C5A C6A N4A O3A -10.9(16) . . . . ?
C7A C6A N4A O3A 173.8(11) . . . . ?
C5A C6A N4A O4A 163.3(12) . . . . ?
C7A C6A N4A O4A -12.0(17) . . . . ?
C11B C12B C13B C14B -2.4(16) . . . . ?
N2A C3A C4A C5A -179.2(8) . . . . ?
C8A C3A C4A C5A -0.7(13) . . . . ?
N2A C3A C4A N3A 11.5(14) . . . . ?
C8A C3A C4A N3A -170.1(9) . . . . ?
C6B C7B C8B C3B 4.5(15) . . . . ?
N2B C3B C8B C7B 172.1(9) . . . . ?
C4B C3B C8B C7B -8.5(14) . . . . ?
C8B C3B N2B C9B -153.1(9) . . . . ?
C4B C3B N2B C9B 27.5(14) . . . . ?
C8B C3B N2B C2B -1.3(13) . . . . ?
C4B C3B N2B C2B 179.3(9) . . . . ?
C10B C9B N2B C3B -137.3(9) . . . . ?
C10B C9B N2B C2B 68.7(10) . . . . ?
C11B C10B C15B O5B 179.0(8) . . . . ?
C9B C10B C15B O5B -0.5(13) . . . . ?
C11B C10B C15B C14B -1.6(13) . . . . ?
C9B C10B C15B C14B 178.9(8) . . . . ?
C12B C13B C14B C15B 2.0(15) . . . . ?
O5B C15B C14B C13B 179.3(9) . . . . ?
C10B C15B C14B C13B 0.1(14) . . . . ?
C7A C6A C5A C4A 2.9(15) . . . . ?
N4A C6A C5A C4A -172.3(9) . . . . ?
C3A C4A C5A C6A -2.3(14) . . . . ?
N3A C4A C5A C6A 168.2(9) . . . . ?
C10B C15B O5B C16B -177.5(8) . . . . ?
C14B C15B O5B C16B 3.2(12) . . . . ?
C15C C14C C13C C12C 1.1(16) . . . . ?
C14C C13C C12C C11C -4.8(16) . . . . ?
C10C C11C C12C C13C 3.9(15) . . . . ?
C5A C4A N3A O1A 59.7(11) . . . . ?
C3A C4A N3A O1A -129.9(10) . . . . ?
C5A C4A N3A O2A -115.9(9) . . . . ?
C3A C4A N3A O2A 54.5(12) . . . . ?
C15B O5B C16B C17B -179.5(8) . . . . ?
O5B C16B C17B N5B 79.4(10) . . . . ?
C3B N2B C2B C1B 78.8(10) . . . . ?
C9B N2B C2B C1B -126.1(9) . . . . ?
N2B C2B C1B N1B 167.2(7) . . . . ?
C16B C17B N5B C17B 83.8(14) . . . 2_745 ?
C16B C17B N5B C17B -144.3(10) . . . 3_875 ?
C2B C1B N1B C1B -108.2(13) . . . 2_745 ?
C2B C1B N1B C1B 63.9(17) . . . 3_875 ?
C2PY C1PY C2PY C1PY -2(6) 3_985 . . 2_845 ?