data_19kat_ek03
_audit_creation_date               2020-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number       '2018/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Kataev, E.' ''
;
Xray-OC
Chemie und Pharmazie
Nikolaus-Fiebiger-Str. 10
Erlangen
Erlangen
Bavaria
;
 'FH, W.D.' frank.hampel@fau.de
;
Xray-OC
Chemie und Pharmazie
Nikolaus-Fiebiger-Str. 10
Erlangen
Erlangen
Bavaria
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '4(H2 O), 6(N O3), C54 H72 N14'
_chemical_formula_sum              'C54 H80 N20 O22'
_chemical_formula_weight           1361.38
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C54 H66 N14 O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.8128(4)
_cell_length_b                     16.7440(8)
_cell_length_c                     20.0298(11)
_cell_angle_alpha                  86.159(4)
_cell_angle_beta                   89.162(4)
_cell_angle_gamma                  85.312(4)
_cell_volume                       3272.5(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7554
_cell_measurement_temperature      153.00(10)
_cell_measurement_theta_max        63.5060
_cell_measurement_theta_min        3.3300
_shelx_estimated_absorpt_T_max     0.947
_shelx_estimated_absorpt_T_min     0.789
_exptl_absorpt_coefficient_mu      0.920
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.90458
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.382
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1440
_exptl_crystal_recrystallization_method 
 'The material was recrystallised from ? by solvent layering'
_exptl_crystal_size_max            0.27
_exptl_crystal_size_mid            0.077
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0341
_diffrn_reflns_av_unetI/netI       0.0373
_diffrn_reflns_Laue_measured_fraction_full  0.955
_diffrn_reflns_Laue_measured_fraction_max  0.955
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              17910
_diffrn_reflns_point_group_measured_fraction_full  0.955
_diffrn_reflns_point_group_measured_fraction_max  0.955
_diffrn_reflns_theta_full          63.813
_diffrn_reflns_theta_max           63.813
_diffrn_reflns_theta_min           3.565
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        153.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.6144
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.955
_diffrn_measured_fraction_theta_max  0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -113.00 -18.00   1.00    3.47    --  -42.18 -38.00-180.00   95
  2  ω    -67.00  32.00   1.00    3.47    --  -42.18  38.00   0.00   99
  3  ω     21.00 113.00   1.00   13.89    --   87.05 -45.00 -30.00   92
  4  ω     19.00 120.00   1.00   13.89    --   87.05 -77.00-150.00  101
  5  ω     99.00 160.00   1.00   13.89    --   87.05 125.00-120.00   61
  6  ω     58.00 118.00   1.00   13.89    --   87.05-125.00-150.00   60
  7  ω     11.00 110.00   1.00   13.89    --   87.05 -94.00   0.00   99
  8  ω     63.00 159.00   1.00   13.89    --   87.05  45.00-180.00   96
  9  ω     14.00 134.00   1.00   13.89    --   87.05 -15.00-180.00  120
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0203244000
_diffrn_orient_matrix_UB_12        0.0087369000
_diffrn_orient_matrix_UB_13        -0.0763385000
_diffrn_orient_matrix_UB_21        0.0889241000
_diffrn_orient_matrix_UB_22        -0.0791922000
_diffrn_orient_matrix_UB_23        -0.0072044000
_diffrn_orient_matrix_UB_31        -0.1284323000
_diffrn_orient_matrix_UB_32        -0.0470297000
_diffrn_orient_matrix_UB_33        0.0079625000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8190
_reflns_number_total               10331
_reflns_odcompleteness_completeness  98.50
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       61.08
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           1.569
_refine_diff_density_min           -1.043
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       881
_refine_ls_number_reflns           10331
_refine_ls_number_restraints       10
_refine_ls_R_factor_all            0.0920
_refine_ls_R_factor_gt             0.0731
_refine_ls_restrained_S_all        9.009
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1153P)²+4.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1953
_refine_ls_wR_factor_ref           0.2126
_refine_special_details           
 'There is a stronger (1.58e-/A3) rest electron density close to already strongly disordered NO3, which indicates more disorder of an O-atom, but couldn't get modelled properly. Disorder: O601-603 : O604-606 = 63 : 37%'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O601-N600_$1 \\sim O605_$1-N600_$1 \\sim O604_$1-N600_$1 \\sim O606_$1-N600_$1
\\sim O602_$1-
 N600_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O606) = Uanis(O605) = Uanis(O601) = Uanis(O604) = Uanis(O603)
4. Others
 Sof(O602)=Sof(O604)=Sof(O605)=1-FVAR(1)
 Sof(O601)=Sof(O603)=Sof(O606)=FVAR(1)
5.a Free rotating group:
 O100(H10G,H10H), O200(H20A,H20B), O400(H40A,H40B), O700(H70A,H70B)
5.b Secondary CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB), N8A(H8AA,H8AB), N8B(H8BA,
 H8BB), N8C(H8CA,H8CB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C4A(H4AA,H4AB), C4B(H4BA,H4BB),
  C4C(H4CA,H4CB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C7C(H7CA,H7CB), C9A(H9AA,
 H9AB), C9B(H9BA,H9BB), C9C(H9CA,H9CB), C10A(H10A,H10B), C10B(H10C,H10D),
 C10C(H10E,H10F)
5.c Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12B(H12B), C12C(H12C), C13A(H13A), C13B(H13B), C13C(H13C),
 C15A(H15A), C15B(H15B), C15C(H15C), C16A(H16A), C16B(H16B), C16C(H16C),
 C22A(H22A), C22B(H22B), C22C(H22C), C23A(H23A), C23B(H23B), C23C(H23C),
 C25A(H25A), C25B(H25B), C25C(H25C), C26A(H26A), C26B(H26B), C26C(H26C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 O100 O 0.5708(4) 0.84683(19) 0.45692(15) 0.0570(8) Uani 1 1 d G . . . .
 H10G H 0.565458 0.889014 0.430701 0.085 Uiso 1 1 d G U . . .
 H10H H 0.650625 0.824931 0.450104 0.085 Uiso 1 1 d G U . . .
 O101 O 0.1917(2) 0.14635(17) 0.20412(13) 0.0424(6) Uani 1 1 d . . . . .
 O102 O 0.0248(3) 0.11490(15) 0.14391(14) 0.0451(7) Uani 1 1 d . . . . .
 O103 O -0.0088(2) 0.20903(15) 0.21216(13) 0.0370(6) Uani 1 1 d . . . . .
 N100 N 0.0707(3) 0.15691(16) 0.18641(14) 0.0291(6) Uani 1 1 d . . . . .
 O200 O 0.7714(3) 0.8273(2) 0.30954(15) 0.0589(8) Uani 1 1 d G . . . .
 H20A H 0.835967 0.855904 0.317821 0.088 Uiso 1 1 d G U . . .
 H20B H 0.769574 0.793441 0.343078 0.088 Uiso 1 1 d G U . . .
 O201 O 0.6146(2) 0.00548(15) 0.17399(12) 0.0369(6) Uani 1 1 d . . . . .
 O202 O 0.7128(3) 0.09759(16) 0.11591(13) 0.0406(6) Uani 1 1 d . . . . .
 O203 O 0.5678(3) 0.02720(19) 0.06967(14) 0.0559(8) Uani 1 1 d . . . . .
 N200 N 0.6313(3) 0.04353(17) 0.11961(14) 0.0304(6) Uani 1 1 d . . . . .
 O301 O 0.8069(4) 0.6980(3) 0.40912(18) 0.0785(11) Uani 1 1 d . . . . .
 O302 O 0.9539(3) 0.6725(3) 0.48934(17) 0.0733(10) Uani 1 1 d . . . . .
 O303 O 0.8362(7) 0.7826(4) 0.4779(3) 0.143(3) Uani 1 1 d . . . . .
 N300 N 0.8689(4) 0.7173(3) 0.45822(18) 0.0554(10) Uani 1 1 d . . . . .
 O400 O 0.4073(3) 0.13386(17) 0.40487(13) 0.0416(6) Uani 1 1 d G . . . .
 H40A H 0.403285 0.138712 0.446820 0.062 Uiso 1 1 d G U . . .
 H40B H 0.469990 0.163220 0.391032 0.062 Uiso 1 1 d G U . . .
 O401 O 0.3814(3) 1.01596(18) 0.28838(14) 0.0478(7) Uani 1 1 d . . . . .
 O402 O 0.5102(3) 0.98079(16) 0.37378(13) 0.0433(6) Uani 1 1 d . . . . .
 O403 O 0.5015(4) 0.90204(17) 0.29255(14) 0.0568(8) Uani 1 1 d . . . . .
 N400 N 0.4625(3) 0.96631(19) 0.31753(15) 0.0383(7) Uani 1 1 d . . . . .
 O501 O 0.1805(4) 0.81402(17) 0.32919(15) 0.0587(8) Uani 1 1 d . . . . .
 O502 O 0.0868(3) 0.92165(17) 0.28150(12) 0.0419(6) Uani 1 1 d . . . . .
 O503 O 0.1567(3) 0.92055(17) 0.38371(13) 0.0501(7) Uani 1 1 d . . . . .
 N500 N 0.1411(3) 0.88566(17) 0.33162(14) 0.0316(6) Uani 1 1 d . . . . .
 O700 O 0.5030(3) 0.84910(19) 0.02869(15) 0.0530(7) Uani 1 1 d G . . . .
 H70A H 0.484128 0.886249 -0.001596 0.080 Uiso 1 1 d G U . . .
 H70B H 0.573425 0.863118 0.047530 0.080 Uiso 1 1 d G U . . .
 N1 N 0.0983(3) 0.89320(15) 0.09161(12) 0.0235(6) Uani 1 1 d . . . . .
 N2 N 0.8928(3) 0.11884(17) 0.38373(13) 0.0290(6) Uani 1 1 d . . . . .
 N3A N -0.0479(3) 0.80957(16) 0.20438(14) 0.0306(6) Uani 1 1 d . . . . .
 H3AA H 0.031961 0.828203 0.216723 0.037 Uiso 1 1 calc R U . . .
 H3AB H -0.101673 0.804865 0.241603 0.037 Uiso 1 1 calc R U . . .
 N3B N 0.1175(3) 0.76718(15) -0.05705(13) 0.0230(5) Uani 1 1 d . . . . .
 H3BA H 0.098848 0.808849 -0.087959 0.028 Uiso 1 1 calc R U . . .
 H3BB H 0.038384 0.743457 -0.048310 0.028 Uiso 1 1 calc R U . . .
 N3C N 0.3997(3) 0.89223(16) 0.15713(14) 0.0278(6) Uani 1 1 d . . . . .
 H3CA H 0.448599 0.885839 0.118647 0.033 Uiso 1 1 calc R U . . .
 H3CB H 0.457539 0.906969 0.188336 0.033 Uiso 1 1 calc R U . . .
 N5A N 0.3667(4) 0.5134(2) 0.3304(2) 0.0635(11) Uani 1 1 d . . . . .
 N5B N 0.3526(3) 0.43563(17) 0.09527(15) 0.0321(6) Uani 1 1 d . . . . .
 N5C N 0.7514(3) 0.56365(17) 0.26634(15) 0.0327(6) Uani 1 1 d . . . . .
 N6A N 0.3308(4) 0.5037(2) 0.3863(2) 0.0598(10) Uani 1 1 d . . . . .
 N6B N 0.4537(3) 0.43798(17) 0.13239(14) 0.0310(6) Uani 1 1 d . . . . .
 N6C N 0.8366(3) 0.53683(18) 0.22446(15) 0.0343(7) Uani 1 1 d . . . . .
 N8A N 0.6961(4) 0.1996(2) 0.53121(15) 0.0474(9) Uani 1 1 d . . . . .
 H8AA H 0.750162 0.168834 0.561054 0.057 Uiso 1 1 calc R U . . .
 H8AB H 0.607893 0.192663 0.543254 0.057 Uiso 1 1 calc R U . . .
 N8B N 0.7659(3) 0.11601(16) 0.25464(13) 0.0254(6) Uani 1 1 d . . . . .
 H8BA H 0.755546 0.107521 0.210669 0.030 Uiso 1 1 calc R U . . .
 H8BB H 0.825224 0.154778 0.256824 0.030 Uiso 1 1 calc R U . . .
 N8C N 1.2074(3) 0.21843(16) 0.32904(14) 0.0279(6) Uani 1 1 d . . . . .
 H8CA H 1.201785 0.204048 0.286211 0.033 Uiso 1 1 calc R U . . .
 H8CB H 1.272966 0.184583 0.350040 0.033 Uiso 1 1 calc R U . . .
 C1A C -0.0227(3) 0.92990(19) 0.12569(16) 0.0275(7) Uani 1 1 d . . . . .
 H1AA H -0.073879 0.968029 0.093401 0.033 Uiso 1 1 calc R U . . .
 H1AB H 0.008163 0.961007 0.162179 0.033 Uiso 1 1 calc R U . . .
 C1B C 0.0614(3) 0.86671(19) 0.02620(16) 0.0262(7) Uani 1 1 d . . . . .
 H1BA H 0.060641 0.912510 -0.007760 0.031 Uiso 1 1 calc R U . . .
 H1BB H -0.031497 0.847630 0.028859 0.031 Uiso 1 1 calc R U . . .
 C1C C 0.2053(3) 0.95039(19) 0.08282(16) 0.0275(7) Uani 1 1 d . . . . .
 H1CA H 0.161188 1.003823 0.068119 0.033 Uiso 1 1 calc R U . . .
 H1CB H 0.268154 0.932962 0.046495 0.033 Uiso 1 1 calc R U . . .
 C2A C -0.1180(3) 0.8699(2) 0.15475(17) 0.0305(7) Uani 1 1 d . . . . .
 H2AA H -0.196112 0.898932 0.177031 0.037 Uiso 1 1 calc R U . . .
 H2AB H -0.154685 0.841454 0.118035 0.037 Uiso 1 1 calc R U . . .
 C2B C 0.1632(3) 0.79948(19) 0.00538(15) 0.0251(7) Uani 1 1 d . . . . .
 H2BA H 0.254300 0.820101 -0.001988 0.030 Uiso 1 1 calc R U . . .
 H2BB H 0.171207 0.756023 0.041480 0.030 Uiso 1 1 calc R U . . .
 C2C C 0.2892(3) 0.95910(19) 0.14447(17) 0.0281(7) Uani 1 1 d . . . . .
 H2CA H 0.331816 1.010789 0.139396 0.034 Uiso 1 1 calc R U . . .
 H2CB H 0.227400 0.960919 0.183936 0.034 Uiso 1 1 calc R U . . .
 C4A C -0.0178(4) 0.7287(2) 0.17854(18) 0.0346(8) Uani 1 1 d . . . . .
 H4AA H 0.023745 0.735031 0.133345 0.041 Uiso 1 1 calc R U . . .
 H4AB H -0.104882 0.703670 0.174090 0.041 Uiso 1 1 calc R U . . .
 C4B C 0.2192(3) 0.70747(19) -0.08647(16) 0.0259(7) Uani 1 1 d . . . . .
 H4BA H 0.302943 0.734058 -0.099665 0.031 Uiso 1 1 calc R U . . .
 H4BB H 0.180597 0.688187 -0.127265 0.031 Uiso 1 1 calc R U . . .
 C4C C 0.3488(3) 0.81301(19) 0.18072(18) 0.0299(7) Uani 1 1 d . . . . .
 H4CA H 0.296196 0.793143 0.144336 0.036 Uiso 1 1 calc R U . . .
 H4CB H 0.285788 0.821095 0.219148 0.036 Uiso 1 1 calc R U . . .
 C7A C 0.7197(4) 0.2862(3) 0.5399(2) 0.0500(11) Uani 1 1 d . . . . .
 H7AA H 0.815615 0.295354 0.527790 0.060 Uiso 1 1 calc R U . . .
 H7AB H 0.705420 0.297454 0.587524 0.060 Uiso 1 1 calc R U . . .
 C7B C 0.6304(3) 0.14695(19) 0.28208(16) 0.0273(7) Uani 1 1 d . . . . .
 H7BA H 0.639784 0.156921 0.329891 0.033 Uiso 1 1 calc R U . . .
 H7BB H 0.563605 0.106158 0.278834 0.033 Uiso 1 1 calc R U . . .
 C7C C 1.2499(3) 0.3030(2) 0.32793(18) 0.0314(7) Uani 1 1 d . . . . .
 H7CA H 1.273144 0.315174 0.373893 0.038 Uiso 1 1 calc R U . . .
 H7CB H 1.332884 0.307157 0.299647 0.038 Uiso 1 1 calc R U . . .
 C9A C 0.7205(5) 0.1663(3) 0.4638(2) 0.0593(12) Uani 1 1 d . . . . .
 H9AA H 0.658536 0.123363 0.458796 0.071 Uiso 1 1 calc R U . . .
 H9AB H 0.697937 0.209420 0.428518 0.071 Uiso 1 1 calc R U . . .
 C9B C 0.8288(3) 0.04017(19) 0.28925(17) 0.0295(7) Uani 1 1 d . . . . .
 H9BA H 0.921451 0.028146 0.270406 0.035 Uiso 1 1 calc R U . . .
 H9BB H 0.773349 -0.004566 0.279935 0.035 Uiso 1 1 calc R U . . .
 C9C C 1.0735(3) 0.2087(2) 0.36362(18) 0.0322(8) Uani 1 1 d . . . . .
 H9CA H 1.000389 0.241764 0.338652 0.039 Uiso 1 1 calc R U . . .
 H9CB H 1.076711 0.228124 0.409134 0.039 Uiso 1 1 calc R U . . .
 C10A C 0.8639(4) 0.1333(2) 0.45440(17) 0.0355(8) Uani 1 1 d . . . . .
 H10A H 0.926808 0.171501 0.469583 0.043 Uiso 1 1 calc R U . . .
 H10B H 0.880075 0.082211 0.482056 0.043 Uiso 1 1 calc R U . . .
 C10B C 0.8395(3) 0.0441(2) 0.36463(17) 0.0306(7) Uani 1 1 d . . . . .
 H10C H 0.747843 0.039553 0.385158 0.037 Uiso 1 1 calc R U . . .
 H10D H 0.900291 -0.002122 0.382675 0.037 Uiso 1 1 calc R U . . .
 C10C C 1.0402(3) 0.1214(2) 0.36856(17) 0.0309(7) Uani 1 1 d . . . . .
 H10E H 1.062733 0.096832 0.325767 0.037 Uiso 1 1 calc R U . . .
 H10F H 1.094778 0.090959 0.404409 0.037 Uiso 1 1 calc R U . . .
 C11A C 0.0763(4) 0.6736(2) 0.22209(19) 0.0359(8) Uani 1 1 d . . . . .
 C11B C 0.2563(3) 0.63666(19) -0.03763(16) 0.0256(7) Uani 1 1 d . . . . .
 C11C C 0.4612(3) 0.75024(19) 0.20145(16) 0.0276(7) Uani 1 1 d . . . . .
 C12A C 0.1890(4) 0.6335(2) 0.1928(2) 0.0423(9) Uani 1 1 d . . . . .
 H12A H 0.204228 0.642138 0.146033 0.051 Uiso 1 1 calc R U . . .
 C12B C 0.3757(3) 0.63356(19) 0.00017(16) 0.0268(7) Uani 1 1 d . . . . .
 H12B H 0.434140 0.676097 -0.005243 0.032 Uiso 1 1 calc R U . . .
 C12C C 0.4796(3) 0.7266(2) 0.26875(17) 0.0314(7) Uani 1 1 d . . . . .
 H12C H 0.425862 0.753020 0.301755 0.038 Uiso 1 1 calc R U . . .
 C13A C 0.2788(4) 0.5818(2) 0.2296(3) 0.0492(10) Uani 1 1 d . . . . .
 H13A H 0.355552 0.555278 0.208597 0.059 Uiso 1 1 calc R U . . .
 C13B C 0.4090(3) 0.5696(2) 0.04502(17) 0.0288(7) Uani 1 1 d . . . . .
 H13B H 0.489775 0.568141 0.070778 0.035 Uiso 1 1 calc R U . . .
 C13C C 0.5757(4) 0.6648(2) 0.28780(17) 0.0330(8) Uani 1 1 d . . . . .
 H13C H 0.587226 0.648680 0.333878 0.040 Uiso 1 1 calc R U . . .
 C14A C 0.2565(4) 0.5689(2) 0.2969(3) 0.0538(12) Uani 1 1 d . . . . .
 C14B C 0.3244(3) 0.50679(19) 0.05273(17) 0.0277(7) Uani 1 1 d . . . . .
 C14C C 0.6555(3) 0.62624(19) 0.24019(17) 0.0284(7) Uani 1 1 d . . . . .
 C15A C 0.1425(5) 0.6072(3) 0.3279(2) 0.0554(12) Uani 1 1 d . . . . .
 H15A H 0.127300 0.597442 0.374594 0.066 Uiso 1 1 calc R U . . .
 C15B C 0.2074(4) 0.5086(2) 0.01437(19) 0.0356(8) Uani 1 1 d . . . . .
 H15B H 0.150575 0.465147 0.018673 0.043 Uiso 1 1 calc R U . . .
 C15C C 0.6391(4) 0.6492(2) 0.17254(18) 0.0335(8) Uani 1 1 d . . . . .
 H15C H 0.693868 0.623019 0.139749 0.040 Uiso 1 1 calc R U . . .
 C16A C 0.0514(4) 0.6598(2) 0.2901(2) 0.0440(9) Uani 1 1 d . . . . .
 H16A H -0.026474 0.685775 0.310610 0.053 Uiso 1 1 calc R U . . .
 C16B C 0.1737(3) 0.5737(2) -0.03018(19) 0.0341(8) Uani 1 1 d . . . . .
 H16B H 0.092789 0.575201 -0.055894 0.041 Uiso 1 1 calc R U . . .
 C16C C 0.5418(3) 0.7109(2) 0.15375(17) 0.0312(7) Uani 1 1 d . . . . .
 H16C H 0.529717 0.726692 0.107637 0.037 Uiso 1 1 calc R U . . .
 C21A C 0.4449(5) 0.4477(2) 0.4202(2) 0.0511(11) Uani 1 1 d . . . . .
 C21B C 0.4880(3) 0.36377(19) 0.17003(16) 0.0277(7) Uani 1 1 d . . . . .
 C21C C 0.9342(3) 0.4769(2) 0.25335(18) 0.0303(7) Uani 1 1 d . . . . .
 C22A C 0.5810(6) 0.4374(3) 0.4021(2) 0.0580(12) Uani 1 1 d . . . . .
 H22A H 0.612952 0.465712 0.363064 0.070 Uiso 1 1 calc R U . . .
 C22B C 0.5831(4) 0.3662(2) 0.22071(17) 0.0321(7) Uani 1 1 d . . . . .
 H22B H 0.617172 0.415739 0.230108 0.039 Uiso 1 1 calc R U . . .
 C22C C 0.9495(4) 0.4601(2) 0.32211(18) 0.0327(8) Uani 1 1 d . . . . .
 H22C H 0.890202 0.487097 0.352739 0.039 Uiso 1 1 calc R U . . .
 C23A C 0.6721(5) 0.3858(3) 0.4406(2) 0.0534(11) Uani 1 1 d . . . . .
 H23A H 0.766106 0.379883 0.428319 0.064 Uiso 1 1 calc R U . . .
 C23B C 0.6277(3) 0.2961(2) 0.25724(17) 0.0304(7) Uani 1 1 d . . . . .
 H23B H 0.692311 0.297875 0.291876 0.036 Uiso 1 1 calc R U . . .
 C23C C 1.0520(4) 0.4037(2) 0.34528(18) 0.0334(8) Uani 1 1 d . . . . .
 H23C H 1.062455 0.392121 0.392090 0.040 Uiso 1 1 calc R U . . .
 C24A C 0.6249(4) 0.3431(2) 0.49718(18) 0.0398(9) Uani 1 1 d . . . . .
 C24B C 0.5791(3) 0.22331(19) 0.24388(16) 0.0261(7) Uani 1 1 d . . . . .
 C24C C 1.1393(3) 0.36400(19) 0.30141(17) 0.0287(7) Uani 1 1 d . . . . .
 C25A C 0.4869(4) 0.3543(2) 0.5142(2) 0.0429(9) Uani 1 1 d . . . . .
 H25A H 0.453048 0.325182 0.552334 0.052 Uiso 1 1 calc R U . . .
 C25B C 0.4831(3) 0.22173(19) 0.19333(16) 0.0265(7) Uani 1 1 d . . . . .
 H25B H 0.449171 0.172156 0.184021 0.032 Uiso 1 1 calc R U . . .
 C25C C 1.1239(3) 0.3813(2) 0.23269(18) 0.0337(8) Uani 1 1 d . . . . .
 H25C H 1.183028 0.354243 0.202031 0.040 Uiso 1 1 calc R U . . .
 C26A C 0.3985(5) 0.4069(2) 0.4767(2) 0.0500(10) Uani 1 1 d . . . . .
 H26A H 0.305371 0.415010 0.490021 0.060 Uiso 1 1 calc R U . . .
 C26B C 0.4367(3) 0.2912(2) 0.15664(16) 0.0286(7) Uani 1 1 d . . . . .
 H26B H 0.370676 0.289605 0.122651 0.034 Uiso 1 1 calc R U . . .
 C26C C 1.0219(4) 0.4380(2) 0.20933(18) 0.0347(8) Uani 1 1 d . . . . .
 H26C H 1.012277 0.450216 0.162556 0.042 Uiso 1 1 calc R U . . .
 N600 N 0.7987(3) 0.7170(2) -0.00569(16) 0.0389(7) Uani 1 1 d . . . . .
 O601 O 0.8585(5) 0.7070(5) -0.0647(3) 0.0800(11) Uani 0.630(5) 1 d D . P A 1
 O602 O 0.7727(9) 0.7923(5) -0.0042(9) 0.099(5) Uani 0.370(5) 1 d . . P A 1
 O603 O 0.8959(6) 0.6926(5) 0.0256(4) 0.0800(11) Uani 0.630(5) 1 d . . P A 1
 O604 O 0.8066(10) 0.7757(8) -0.0534(6) 0.0800(11) Uani 0.370(5) 1 d . . P A
 2
 O605 O 0.9164(9) 0.6781(8) -0.0071(7) 0.0800(11) Uani 0.370(5) 1 d . . P A 2
 O606 O 0.6855(5) 0.7036(4) 0.0109(3) 0.0800(11) Uani 0.630(5) 1 d . . P A 2


_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
 O100 H10G 0.8501 . ?
 O100 H10H 0.8501 . ?
 O101 N100 1.240(4) . ?
 O102 N100 1.251(4) . ?
 O103 N100 1.254(4) . ?
 O200 H20A 0.8498 . ?
 O200 H20B 0.8505 . ?
 O201 N200 1.240(4) . ?
 O202 N200 1.254(4) . ?
 O203 N200 1.244(4) . ?
 O301 N300 1.238(5) . ?
 O302 N300 1.223(5) . ?
 O303 N300 1.204(6) . ?
 O400 H40A 0.8496 . ?
 O400 H40B 0.8502 . ?
 O401 N400 1.227(4) . ?
 O402 N400 1.272(4) . ?
 O403 N400 1.247(4) . ?
 O501 N500 1.234(4) . ?
 O502 N500 1.240(4) . ?
 O503 N500 1.247(4) . ?
 O700 H70A 0.8503 . ?
 O700 H70B 0.8492 . ?
 N1 C1A 1.472(4) . ?
 N1 C1B 1.470(4) . ?
 N1 C1C 1.479(4) . ?
 N2 C10A 1.472(4) . ?
 N2 C10B 1.470(5) . ?
 N2 C10C 1.477(4) . ?
 N3A H3AA 0.9100 . ?
 N3A H3AB 0.9100 . ?
 N3A C2A 1.502(4) . ?
 N3A C4A 1.487(4) . ?
 N3B H3BA 0.9100 . ?
 N3B H3BB 0.9100 . ?
 N3B C2B 1.485(4) . ?
 N3B C4B 1.498(4) . ?
 N3C H3CA 0.9100 . ?
 N3C H3CB 0.9100 . ?
 N3C C2C 1.505(4) . ?
 N3C C4C 1.500(4) . ?
 N5A N6A 1.175(5) . ?
 N5A C14A 1.503(6) . ?
 N5B N6B 1.253(4) . ?
 N5B C14B 1.428(4) . ?
 N5C N6C 1.254(4) . ?
 N5C C14C 1.427(4) . ?
 N6A C21A 1.536(6) . ?
 N6B C21B 1.428(4) . ?
 N6C C21C 1.429(4) . ?
 N8A H8AA 0.9100 . ?
 N8A H8AB 0.9100 . ?
 N8A C7A 1.508(6) . ?
 N8A C9A 1.503(5) . ?
 N8B H8BA 0.9100 . ?
 N8B H8BB 0.9100 . ?
 N8B C7B 1.498(4) . ?
 N8B C9B 1.497(4) . ?
 N8C H8CA 0.9100 . ?
 N8C H8CB 0.9100 . ?
 N8C C7C 1.507(4) . ?
 N8C C9C 1.492(4) . ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A C2A 1.511(5) . ?
 C1B H1BA 0.9900 . ?
 C1B H1BB 0.9900 . ?
 C1B C2B 1.518(4) . ?
 C1C H1CA 0.9900 . ?
 C1C H1CB 0.9900 . ?
 C1C C2C 1.516(5) . ?
 C2A H2AA 0.9900 . ?
 C2A H2AB 0.9900 . ?
 C2B H2BA 0.9900 . ?
 C2B H2BB 0.9900 . ?
 C2C H2CA 0.9900 . ?
 C2C H2CB 0.9900 . ?
 C4A H4AA 0.9900 . ?
 C4A H4AB 0.9900 . ?
 C4A C11A 1.497(5) . ?
 C4B H4BA 0.9900 . ?
 C4B H4BB 0.9900 . ?
 C4B C11B 1.510(4) . ?
 C4C H4CA 0.9900 . ?
 C4C H4CB 0.9900 . ?
 C4C C11C 1.502(4) . ?
 C7A H7AA 0.9900 . ?
 C7A H7AB 0.9900 . ?
 C7A C24A 1.509(5) . ?
 C7B H7BA 0.9900 . ?
 C7B H7BB 0.9900 . ?
 C7B C24B 1.499(4) . ?
 C7C H7CA 0.9900 . ?
 C7C H7CB 0.9900 . ?
 C7C C24C 1.505(4) . ?
 C9A H9AA 0.9900 . ?
 C9A H9AB 0.9900 . ?
 C9A C10A 1.484(6) . ?
 C9B H9BA 0.9900 . ?
 C9B H9BB 0.9900 . ?
 C9B C10B 1.521(5) . ?
 C9C H9CA 0.9900 . ?
 C9C H9CB 0.9900 . ?
 C9C C10C 1.520(5) . ?
 C10A H10A 0.9900 . ?
 C10A H10B 0.9900 . ?
 C10B H10C 0.9900 . ?
 C10B H10D 0.9900 . ?
 C10C H10E 0.9900 . ?
 C10C H10F 0.9900 . ?
 C11A C12A 1.389(6) . ?
 C11A C16A 1.388(6) . ?
 C11B C12B 1.400(4) . ?
 C11B C16B 1.380(5) . ?
 C11C C12C 1.389(5) . ?
 C11C C16C 1.397(5) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.369(6) . ?
 C12B H12B 0.9500 . ?
 C12B C13B 1.373(5) . ?
 C12C H12C 0.9500 . ?
 C12C C13C 1.379(5) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.368(7) . ?
 C13B H13B 0.9500 . ?
 C13B C14B 1.391(5) . ?
 C13C H13C 0.9500 . ?
 C13C C14C 1.385(5) . ?
 C14A C15A 1.402(7) . ?
 C14B C15B 1.388(5) . ?
 C14C C15C 1.392(5) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.397(6) . ?
 C15B H15B 0.9500 . ?
 C15B C16B 1.384(5) . ?
 C15C H15C 0.9500 . ?
 C15C C16C 1.384(5) . ?
 C16A H16A 0.9500 . ?
 C16B H16B 0.9500 . ?
 C16C H16C 0.9500 . ?
 C21A C22A 1.378(7) . ?
 C21A C26A 1.374(7) . ?
 C21B C22B 1.394(5) . ?
 C21B C26B 1.396(5) . ?
 C21C C22C 1.395(5) . ?
 C21C C26C 1.380(5) . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.395(6) . ?
 C22B H22B 0.9500 . ?
 C22B C23B 1.383(5) . ?
 C22C H22C 0.9500 . ?
 C22C C23C 1.385(5) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.393(6) . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.389(5) . ?
 C23C H23C 0.9500 . ?
 C23C C24C 1.383(5) . ?
 C24A C25A 1.392(6) . ?
 C24B C25B 1.396(5) . ?
 C24C C25C 1.395(5) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.376(6) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.382(5) . ?
 C25C H25C 0.9500 . ?
 C25C C26C 1.386(5) . ?
 C26A H26A 0.9500 . ?
 C26B H26B 0.9500 . ?
 C26C H26C 0.9500 . ?
 N600 O601 1.326(7) . ?
 N600 O602 1.268(9) . ?
 N600 O603 1.178(7) . ?
 N600 O604 1.331(11) . ?
 N600 O605 1.279(10) . ?
 N600 O606 1.190(6) . ?

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
 H10G O100 H10H 104.5 . . ?
 O101 N100 O102 120.9(3) . . ?
 O101 N100 O103 120.2(3) . . ?
 O102 N100 O103 118.8(3) . . ?
 H20A O200 H20B 104.4 . . ?
 O201 N200 O202 119.3(3) . . ?
 O201 N200 O203 119.6(3) . . ?
 O203 N200 O202 121.1(3) . . ?
 O302 N300 O301 123.9(5) . . ?
 O303 N300 O301 116.7(4) . . ?
 O303 N300 O302 119.2(4) . . ?
 H40A O400 H40B 104.5 . . ?
 O401 N400 O402 119.8(3) . . ?
 O401 N400 O403 121.3(3) . . ?
 O403 N400 O402 118.9(3) . . ?
 O501 N500 O502 118.7(3) . . ?
 O501 N500 O503 120.0(3) . . ?
 O502 N500 O503 121.3(3) . . ?
 H70A O700 H70B 104.5 . . ?
 C1A N1 C1C 110.7(2) . . ?
 C1B N1 C1A 110.8(2) . . ?
 C1B N1 C1C 109.9(2) . . ?
 C10A N2 C10C 110.8(3) . . ?
 C10B N2 C10A 112.0(3) . . ?
 C10B N2 C10C 112.4(3) . . ?
 H3AA N3A H3AB 107.7 . . ?
 C2A N3A H3AA 108.8 . . ?
 C2A N3A H3AB 108.8 . . ?
 C4A N3A H3AA 108.8 . . ?
 C4A N3A H3AB 108.8 . . ?
 C4A N3A C2A 113.8(3) . . ?
 H3BA N3B H3BB 107.6 . . ?
 C2B N3B H3BA 108.7 . . ?
 C2B N3B H3BB 108.7 . . ?
 C2B N3B C4B 114.2(2) . . ?
 C4B N3B H3BA 108.7 . . ?
 C4B N3B H3BB 108.7 . . ?
 H3CA N3C H3CB 107.6 . . ?
 C2C N3C H3CA 108.6 . . ?
 C2C N3C H3CB 108.6 . . ?
 C4C N3C H3CA 108.6 . . ?
 C4C N3C H3CB 108.6 . . ?
 C4C N3C C2C 114.6(2) . . ?
 N6A N5A C14A 105.5(4) . . ?
 N6B N5B C14B 113.9(3) . . ?
 N6C N5C C14C 114.8(3) . . ?
 N5A N6A C21A 105.0(4) . . ?
 N5B N6B C21B 113.0(3) . . ?
 N5C N6C C21C 112.9(3) . . ?
 H8AA N8A H8AB 107.0 . . ?
 C7A N8A H8AA 107.5 . . ?
 C7A N8A H8AB 107.5 . . ?
 C9A N8A H8AA 107.5 . . ?
 C9A N8A H8AB 107.5 . . ?
 C9A N8A C7A 119.4(4) . . ?
 H8BA N8B H8BB 107.5 . . ?
 C7B N8B H8BA 108.4 . . ?
 C7B N8B H8BB 108.4 . . ?
 C9B N8B H8BA 108.4 . . ?
 C9B N8B H8BB 108.4 . . ?
 C9B N8B C7B 115.5(2) . . ?
 H8CA N8C H8CB 107.8 . . ?
 C7C N8C H8CA 109.0 . . ?
 C7C N8C H8CB 109.0 . . ?
 C9C N8C H8CA 109.0 . . ?
 C9C N8C H8CB 109.0 . . ?
 C9C N8C C7C 113.0(3) . . ?
 N1 C1A H1AA 108.8 . . ?
 N1 C1A H1AB 108.8 . . ?
 N1 C1A C2A 113.9(3) . . ?
 H1AA C1A H1AB 107.7 . . ?
 C2A C1A H1AA 108.8 . . ?
 C2A C1A H1AB 108.8 . . ?
 N1 C1B H1BA 109.6 . . ?
 N1 C1B H1BB 109.6 . . ?
 N1 C1B C2B 110.3(2) . . ?
 H1BA C1B H1BB 108.1 . . ?
 C2B C1B H1BA 109.6 . . ?
 C2B C1B H1BB 109.6 . . ?
 N1 C1C H1CA 108.4 . . ?
 N1 C1C H1CB 108.4 . . ?
 N1 C1C C2C 115.3(3) . . ?
 H1CA C1C H1CB 107.5 . . ?
 C2C C1C H1CA 108.4 . . ?
 C2C C1C H1CB 108.4 . . ?
 N3A C2A C1A 112.2(3) . . ?
 N3A C2A H2AA 109.2 . . ?
 N3A C2A H2AB 109.2 . . ?
 C1A C2A H2AA 109.2 . . ?
 C1A C2A H2AB 109.2 . . ?
 H2AA C2A H2AB 107.9 . . ?
 N3B C2B C1B 110.1(2) . . ?
 N3B C2B H2BA 109.6 . . ?
 N3B C2B H2BB 109.6 . . ?
 C1B C2B H2BA 109.6 . . ?
 C1B C2B H2BB 109.6 . . ?
 H2BA C2B H2BB 108.2 . . ?
 N3C C2C C1C 113.6(3) . . ?
 N3C C2C H2CA 108.9 . . ?
 N3C C2C H2CB 108.9 . . ?
 C1C C2C H2CA 108.9 . . ?
 C1C C2C H2CB 108.9 . . ?
 H2CA C2C H2CB 107.7 . . ?
 N3A C4A H4AA 108.8 . . ?
 N3A C4A H4AB 108.8 . . ?
 N3A C4A C11A 113.7(3) . . ?
 H4AA C4A H4AB 107.7 . . ?
 C11A C4A H4AA 108.8 . . ?
 C11A C4A H4AB 108.8 . . ?
 N3B C4B H4BA 109.3 . . ?
 N3B C4B H4BB 109.3 . . ?
 N3B C4B C11B 111.8(2) . . ?
 H4BA C4B H4BB 107.9 . . ?
 C11B C4B H4BA 109.3 . . ?
 C11B C4B H4BB 109.3 . . ?
 N3C C4C H4CA 108.9 . . ?
 N3C C4C H4CB 108.9 . . ?
 N3C C4C C11C 113.5(3) . . ?
 H4CA C4C H4CB 107.7 . . ?
 C11C C4C H4CA 108.9 . . ?
 C11C C4C H4CB 108.9 . . ?
 N8A C7A H7AA 109.3 . . ?
 N8A C7A H7AB 109.3 . . ?
 N8A C7A C24A 111.8(3) . . ?
 H7AA C7A H7AB 107.9 . . ?
 C24A C7A H7AA 109.3 . . ?
 C24A C7A H7AB 109.3 . . ?
 N8B C7B H7BA 109.6 . . ?
 N8B C7B H7BB 109.6 . . ?
 N8B C7B C24B 110.4(3) . . ?
 H7BA C7B H7BB 108.1 . . ?
 C24B C7B H7BA 109.6 . . ?
 C24B C7B H7BB 109.6 . . ?
 N8C C7C H7CA 109.1 . . ?
 N8C C7C H7CB 109.1 . . ?
 H7CA C7C H7CB 107.9 . . ?
 C24C C7C N8C 112.3(3) . . ?
 C24C C7C H7CA 109.1 . . ?
 C24C C7C H7CB 109.1 . . ?
 N8A C9A H9AA 109.1 . . ?
 N8A C9A H9AB 109.1 . . ?
 H9AA C9A H9AB 107.8 . . ?
 C10A C9A N8A 112.5(3) . . ?
 C10A C9A H9AA 109.1 . . ?
 C10A C9A H9AB 109.1 . . ?
 N8B C9B H9BA 108.9 . . ?
 N8B C9B H9BB 108.9 . . ?
 N8B C9B C10B 113.5(3) . . ?
 H9BA C9B H9BB 107.7 . . ?
 C10B C9B H9BA 108.9 . . ?
 C10B C9B H9BB 108.9 . . ?
 N8C C9C H9CA 109.4 . . ?
 N8C C9C H9CB 109.4 . . ?
 N8C C9C C10C 111.3(3) . . ?
 H9CA C9C H9CB 108.0 . . ?
 C10C C9C H9CA 109.4 . . ?
 C10C C9C H9CB 109.4 . . ?
 N2 C10A C9A 111.1(3) . . ?
 N2 C10A H10A 109.4 . . ?
 N2 C10A H10B 109.4 . . ?
 C9A C10A H10A 109.4 . . ?
 C9A C10A H10B 109.4 . . ?
 H10A C10A H10B 108.0 . . ?
 N2 C10B C9B 112.9(3) . . ?
 N2 C10B H10C 109.0 . . ?
 N2 C10B H10D 109.0 . . ?
 C9B C10B H10C 109.0 . . ?
 C9B C10B H10D 109.0 . . ?
 H10C C10B H10D 107.8 . . ?
 N2 C10C C9C 108.3(3) . . ?
 N2 C10C H10E 110.0 . . ?
 N2 C10C H10F 110.0 . . ?
 C9C C10C H10E 110.0 . . ?
 C9C C10C H10F 110.0 . . ?
 H10E C10C H10F 108.4 . . ?
 C12A C11A C4A 118.7(3) . . ?
 C16A C11A C4A 121.8(3) . . ?
 C16A C11A C12A 119.5(4) . . ?
 C12B C11B C4B 120.4(3) . . ?
 C16B C11B C4B 120.4(3) . . ?
 C16B C11B C12B 119.1(3) . . ?
 C12C C11C C4C 119.9(3) . . ?
 C12C C11C C16C 119.0(3) . . ?
 C16C C11C C4C 120.9(3) . . ?
 C11A C12A H12A 119.1 . . ?
 C13A C12A C11A 121.8(4) . . ?
 C13A C12A H12A 119.1 . . ?
 C11B C12B H12B 119.7 . . ?
 C13B C12B C11B 120.5(3) . . ?
 C13B C12B H12B 119.7 . . ?
 C11C C12C H12C 119.9 . . ?
 C13C C12C C11C 120.3(3) . . ?
 C13C C12C H12C 119.9 . . ?
 C12A C13A H13A 120.4 . . ?
 C14A C13A C12A 119.2(4) . . ?
 C14A C13A H13A 120.4 . . ?
 C12B C13B H13B 120.0 . . ?
 C12B C13B C14B 120.0(3) . . ?
 C14B C13B H13B 120.0 . . ?
 C12C C13C H13C 119.8 . . ?
 C12C C13C C14C 120.4(3) . . ?
 C14C C13C H13C 119.8 . . ?
 C13A C14A N5A 112.7(4) . . ?
 C13A C14A C15A 120.6(4) . . ?
 C15A C14A N5A 126.7(5) . . ?
 C13B C14B N5B 124.6(3) . . ?
 C15B C14B N5B 115.4(3) . . ?
 C15B C14B C13B 119.9(3) . . ?
 C13C C14C N5C 115.0(3) . . ?
 C13C C14C C15C 120.3(3) . . ?
 C15C C14C N5C 124.7(3) . . ?
 C14A C15A H15A 120.1 . . ?
 C16A C15A C14A 119.9(4) . . ?
 C16A C15A H15A 120.1 . . ?
 C14B C15B H15B 120.1 . . ?
 C16B C15B C14B 119.8(3) . . ?
 C16B C15B H15B 120.1 . . ?
 C14C C15C H15C 120.5 . . ?
 C16C C15C C14C 119.0(3) . . ?
 C16C C15C H15C 120.5 . . ?
 C11A C16A C15A 119.0(4) . . ?
 C11A C16A H16A 120.5 . . ?
 C15A C16A H16A 120.5 . . ?
 C11B C16B C15B 120.7(3) . . ?
 C11B C16B H16B 119.7 . . ?
 C15B C16B H16B 119.7 . . ?
 C11C C16C H16C 119.5 . . ?
 C15C C16C C11C 121.1(3) . . ?
 C15C C16C H16C 119.5 . . ?
 C22A C21A N6A 128.4(4) . . ?
 C26A C21A N6A 111.8(4) . . ?
 C26A C21A C22A 119.8(4) . . ?
 C22B C21B N6B 115.8(3) . . ?
 C22B C21B C26B 120.3(3) . . ?
 C26B C21B N6B 123.8(3) . . ?
 C22C C21C N6C 123.7(3) . . ?
 C26C C21C N6C 116.4(3) . . ?
 C26C C21C C22C 119.9(3) . . ?
 C21A C22A H22A 119.7 . . ?
 C21A C22A C23A 120.6(4) . . ?
 C23A C22A H22A 119.7 . . ?
 C21B C22B H22B 120.2 . . ?
 C23B C22B C21B 119.6(3) . . ?
 C23B C22B H22B 120.2 . . ?
 C21C C22C H22C 120.3 . . ?
 C23C C22C C21C 119.3(3) . . ?
 C23C C22C H22C 120.3 . . ?
 C22A C23A H23A 120.1 . . ?
 C24A C23A C22A 119.8(4) . . ?
 C24A C23A H23A 120.1 . . ?
 C22B C23B H23B 119.6 . . ?
 C22B C23B C24B 120.8(3) . . ?
 C24B C23B H23B 119.6 . . ?
 C22C C23C H23C 119.5 . . ?
 C24C C23C C22C 121.1(3) . . ?
 C24C C23C H23C 119.5 . . ?
 C23A C24A C7A 121.5(4) . . ?
 C25A C24A C7A 120.1(3) . . ?
 C25A C24A C23A 118.4(4) . . ?
 C23B C24B C7B 120.9(3) . . ?
 C23B C24B C25B 119.0(3) . . ?
 C25B C24B C7B 120.1(3) . . ?
 C23C C24C C7C 120.0(3) . . ?
 C23C C24C C25C 119.3(3) . . ?
 C25C C24C C7C 120.7(3) . . ?
 C24A C25A H25A 119.3 . . ?
 C26A C25A C24A 121.3(4) . . ?
 C26A C25A H25A 119.3 . . ?
 C24B C25B H25B 119.5 . . ?
 C26B C25B C24B 121.0(3) . . ?
 C26B C25B H25B 119.5 . . ?
 C24C C25C H25C 120.1 . . ?
 C26C C25C C24C 119.7(3) . . ?
 C26C C25C H25C 120.1 . . ?
 C21A C26A C25A 120.1(4) . . ?
 C21A C26A H26A 120.0 . . ?
 C25A C26A H26A 120.0 . . ?
 C21B C26B H26B 120.3 . . ?
 C25B C26B C21B 119.3(3) . . ?
 C25B C26B H26B 120.3 . . ?
 C21C C26C C25C 120.7(3) . . ?
 C21C C26C H26C 119.7 . . ?
 C25C C26C H26C 119.7 . . ?
 O602 N600 O601 104.7(8) . . ?
 O603 N600 O601 94.8(5) . . ?
 O603 N600 O602 113.0(8) . . ?
 O605 N600 O604 104.0(8) . . ?
 O606 N600 O604 114.7(6) . . ?
 O606 N600 O605 137.2(7) . . ?

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
 N1 C1A C2A N3A 58.4(4) . . . . ?
 N1 C1B C2B N3B 174.1(2) . . . . ?
 N1 C1C C2C N3C 79.4(3) . . . . ?
 N3A C4A C11A C12A -130.0(3) . . . . ?
 N3A C4A C11A C16A 52.1(5) . . . . ?
 N3B C4B C11B C12B -98.0(3) . . . . ?
 N3B C4B C11B C16B 82.7(4) . . . . ?
 N3C C4C C11C C12C 108.1(4) . . . . ?
 N3C C4C C11C C16C -76.5(4) . . . . ?
 N5A N6A C21A C22A 25.4(6) . . . . ?
 N5A N6A C21A C26A -157.2(4) . . . . ?
 N5A C14A C15A C16A 177.5(4) . . . . ?
 N5B N6B C21B C22B -169.1(3) . . . . ?
 N5B N6B C21B C26B 13.8(5) . . . . ?
 N5B C14B C15B C16B -177.8(3) . . . . ?
 N5C N6C C21C C22C -11.0(5) . . . . ?
 N5C N6C C21C C26C 173.0(3) . . . . ?
 N5C C14C C15C C16C 179.8(3) . . . . ?
 N6A N5A C14A C13A -175.7(4) . . . . ?
 N6A N5A C14A C15A 6.0(5) . . . . ?
 N6A C21A C22A C23A 177.3(4) . . . . ?
 N6A C21A C26A C25A -179.4(4) . . . . ?
 N6B N5B C14B C13B 8.4(5) . . . . ?
 N6B N5B C14B C15B -175.6(3) . . . . ?
 N6B C21B C22B C23B -176.5(3) . . . . ?
 N6B C21B C26B C25B 175.9(3) . . . . ?
 N6C N5C C14C C13C -170.1(3) . . . . ?
 N6C N5C C14C C15C 9.9(5) . . . . ?
 N6C C21C C22C C23C -176.7(3) . . . . ?
 N6C C21C C26C C25C 177.3(3) . . . . ?
 N8A C7A C24A C23A -107.6(4) . . . . ?
 N8A C7A C24A C25A 72.9(5) . . . . ?
 N8A C9A C10A N2 -166.6(4) . . . . ?
 N8B C7B C24B C23B -80.2(4) . . . . ?
 N8B C7B C24B C25B 98.7(3) . . . . ?
 N8B C9B C10B N2 -45.7(4) . . . . ?
 N8C C7C C24C C23C 96.2(4) . . . . ?
 N8C C7C C24C C25C -83.9(4) . . . . ?
 N8C C9C C10C N2 -163.0(3) . . . . ?
 C1A N1 C1B C2B -155.2(3) . . . . ?
 C1A N1 C1C C2C 78.9(3) . . . . ?
 C1B N1 C1A C2A 75.0(3) . . . . ?
 C1B N1 C1C C2C -158.5(3) . . . . ?
 C1C N1 C1A C2A -162.8(3) . . . . ?
 C1C N1 C1B C2B 82.2(3) . . . . ?
 C2A N3A C4A C11A 168.3(3) . . . . ?
 C2B N3B C4B C11B 57.9(3) . . . . ?
 C2C N3C C4C C11C -172.5(3) . . . . ?
 C4A N3A C2A C1A -105.6(3) . . . . ?
 C4A C11A C12A C13A -179.6(3) . . . . ?
 C4A C11A C16A C15A 179.5(3) . . . . ?
 C4B N3B C2B C1B 172.9(3) . . . . ?
 C4B C11B C12B C13B 179.4(3) . . . . ?
 C4B C11B C16B C15B 179.8(3) . . . . ?
 C4C N3C C2C C1C -71.4(4) . . . . ?
 C4C C11C C12C C13C 175.1(3) . . . . ?
 C4C C11C C16C C15C -175.5(3) . . . . ?
 C7A N8A C9A C10A 88.5(5) . . . . ?
 C7A C24A C25A C26A 178.9(4) . . . . ?
 C7B N8B C9B C10B -52.9(4) . . . . ?
 C7B C24B C25B C26B -178.7(3) . . . . ?
 C7C N8C C9C C10C -175.4(3) . . . . ?
 C7C C24C C25C C26C -179.6(3) . . . . ?
 C9A N8A C7A C24A 62.8(5) . . . . ?
 C9B N8B C7B C24B 179.3(3) . . . . ?
 C9C N8C C7C C24C -51.8(4) . . . . ?
 C10A N2 C10B C9B 162.6(3) . . . . ?
 C10A N2 C10C C9C -75.8(3) . . . . ?
 C10B N2 C10A C9A -78.9(4) . . . . ?
 C10B N2 C10C C9C 158.1(3) . . . . ?
 C10C N2 C10A C9A 154.7(3) . . . . ?
 C10C N2 C10B C9B -71.9(3) . . . . ?
 C11A C12A C13A C14A 0.4(6) . . . . ?
 C11B C12B C13B C14B 0.6(5) . . . . ?
 C11C C12C C13C C14C 0.5(5) . . . . ?
 C12A C11A C16A C15A 1.6(5) . . . . ?
 C12A C13A C14A N5A -177.7(3) . . . . ?
 C12A C13A C14A C15A 0.7(6) . . . . ?
 C12B C11B C16B C15B 0.5(5) . . . . ?
 C12B C13B C14B N5B 176.7(3) . . . . ?
 C12B C13B C14B C15B 0.9(5) . . . . ?
 C12C C11C C16C C15C -0.1(5) . . . . ?
 C12C C13C C14C N5C 179.8(3) . . . . ?
 C12C C13C C14C C15C -0.2(5) . . . . ?
 C13A C14A C15A C16A -0.7(6) . . . . ?
 C13B C14B C15B C16B -1.6(5) . . . . ?
 C13C C14C C15C C16C -0.2(5) . . . . ?
 C14A N5A N6A C21A -179.4(3) . . . . ?
 C14A C15A C16A C11A -0.5(6) . . . . ?
 C14B N5B N6B C21B -174.6(3) . . . . ?
 C14B C15B C16B C11B 0.9(6) . . . . ?
 C14C N5C N6C C21C 177.4(3) . . . . ?
 C14C C15C C16C C11C 0.4(5) . . . . ?
 C16A C11A C12A C13A -1.6(5) . . . . ?
 C16B C11B C12B C13B -1.2(5) . . . . ?
 C16C C11C C12C C13C -0.4(5) . . . . ?
 C21A C22A C23A C24A 1.2(7) . . . . ?
 C21B C22B C23B C24B 0.2(5) . . . . ?
 C21C C22C C23C C24C 0.1(5) . . . . ?
 C22A C21A C26A C25A -1.8(6) . . . . ?
 C22A C23A C24A C7A 179.5(4) . . . . ?
 C22A C23A C24A C25A -1.0(6) . . . . ?
 C22B C21B C26B C25B -1.1(5) . . . . ?
 C22B C23B C24B C7B 178.2(3) . . . . ?
 C22B C23B C24B C25B -0.7(5) . . . . ?
 C22C C21C C26C C25C 1.1(5) . . . . ?
 C22C C23C C24C C7C 180.0(3) . . . . ?
 C22C C23C C24C C25C 0.1(5) . . . . ?
 C23A C24A C25A C26A -0.6(6) . . . . ?
 C23B C24B C25B C26B 0.2(5) . . . . ?
 C23C C24C C25C C26C 0.2(5) . . . . ?
 C24A C25A C26A C21A 2.0(6) . . . . ?
 C24B C25B C26B C21B 0.7(5) . . . . ?
 C24C C25C C26C C21C -0.8(5) . . . . ?
 C26A C21A C22A C23A 0.2(7) . . . . ?
 C26B C21B C22B C23B 0.7(5) . . . . ?
 C26C C21C C22C C23C -0.7(5) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.500 0.500 38.4 5.3 ?
 2 0.276 0.024 0.496 19.0 0.5 ?
 3 0.724 -0.024 0.504 19.0 0.5 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2

_olex2_date_sample_data_collection  2019-06-27
_olex2_diffrn_ambient_temperature_device  'Oxford Instruments Cryojet'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.158
_oxdiff_exptl_absorpt_empirical_full_min  0.639
