data_mcg2267

_audit_creation_date               2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
loop_
   _publ_contact_author_name     
   _publ_contact_author_address

     'Leonard R. MacGillivray'       
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;
_publ_contact_author_email           'len-macgillivray@uiowa.edu'
_publ_contact_author_phone           '(339)335-1270'
_publ_contact_author_id_orcid        '0000-0003-0875-677x'

_publ_requested_journal
;
 'Nature Communications'
;
_publ_section_title         
;
'A molecular T-pentomino for separating BTEX hydrocarbons'
;
_publ_section_abstract
;
'The development of methods to separate molecules (e.g., petrochemicals)
are exceedingly important industrially, particularly to purify fuels and
polymer precursors. A common approach for separations is to crystallize an
organic molecule that acts as a host by either providing an enforced covalent
cavity (intrinsic cavity) or that packs inefficiently (extrinsic cavity). Here
we report a self-assembled molecule with a shape that is highly biased to
completely enclosed space and, thereby, pack efficiently yet has the property
of hosting and allowing for the separation of BTEX hydrocarbons (i.e.,
benzene, toluene, ethylbenzene, xylenes). The components of the host are held
together by N to B bonds and form a diboron assembly with a molecular shape
that conforms to a T-shaped pentomino. A T-pentomino is a polyomino, which is
a plane figure that tiles a plane without cavities and holes, and here we show
the T-shaped molecule to crystallize into one of six limited polymorphic
structures for T-pentomino tiling. The separations of the BTEX hydrocarbons
occur at mild conditions while rejecting similarly shaped aromatics such as
xylene isomers, thiophene, and styrene. Our observation on the structure and
tiling of the host to conform to a T-pentomino allows us to develop a theory
on how novel synthetic molecules that mimic the structures and packing of
polyominoes can be synthesized and - counterintuitively - developed into a
system of hosts with cavities used for selective and useful separations.'
;
loop_
  _audit_author_name
  _audit_author_address
 'Christopher J. Hartwick'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;
 'Eric W. Reinheimer'
;
Rigaku Americas Corporation
9009 New Trails Dr.
The Woodlands, TX 77381
USA
;
 'Leonard R. MacGillivray'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;
_publ_section_references
;
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. A71, 3--8.

Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H36 B2 N2 O4, C H2 Cl2'
_chemical_formula_sum              'C49 H38 B2 Cl2 N2 O4'
_chemical_formula_weight           811.33
_chemical_melting_point            ?
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'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 '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        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.3694(18)
_cell_length_b                     21.384(2)
_cell_length_c                     15.4083(15)
_cell_angle_alpha                  90
_cell_angle_beta                   103.860(10)
_cell_angle_gamma                  90
_cell_volume                       4276.8(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9452
_cell_measurement_temperature      150.15
_cell_measurement_theta_max        77.90
_cell_measurement_theta_min        3.405
_shelx_estimated_absorpt_T_max     0.950
_shelx_estimated_absorpt_T_min     0.852
_exptl_absorpt_coefficient_mu      1.735
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5893
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1424 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7903.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.260
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1688
_exptl_crystal_size_max            0.095
_exptl_crystal_size_mid            0.075
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0667
_diffrn_reflns_av_unetI/netI       0.0420
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              45110
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.075
_diffrn_reflns_theta_max           67.075
_diffrn_reflns_theta_min           3.606
_diffrn_ambient_temperature        150.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'phi- and omega-scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'Cu microfocused source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5333
_reflns_number_total               7629
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_data_collection         'APEXIII (Bruker AXS, Inc.)'
_computing_data_reduction          'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.969
_refine_diff_density_min           -0.715
_refine_diff_density_rms           0.086
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.050
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       711
_refine_ls_number_reflns           7629
_refine_ls_number_restraints       355
_refine_ls_R_factor_all            0.1230
_refine_ls_R_factor_gt             0.0960
_refine_ls_restrained_S_all        1.036
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²+2.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2718
_refine_ls_wR_factor_ref           0.3080
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.02
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C7A-C12A \\sim C7B-C8B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C12B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C12A-C11A \\sim C8B-C9B
 with sigma of 0.02
 C11A-C10A \\sim C9B-C10B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C11B
 with sigma of 0.02
 C8A-C9A \\sim C12B-C11B
 with sigma of 0.02
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O2A-N1 \\sim O2B-N1
 with sigma of 0.04
 O2A-C1A \\sim O2B-C1B
 with sigma of 0.04
 O2A-C5A \\sim O2B-C5B
 with sigma of 0.04
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.04
 O1A-N1 \\sim O1B-N1
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 O1A-C7A \\sim O1B-C7B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 N1-C7A \\sim N1-C7B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C6A-C2A \\sim C6B-C2B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C7A-C11A \\sim C7B-C9B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C11B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C12A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C12A-C8A \\sim C8B-C12B
 with sigma of 0.04
 C11A-C9A \\sim C9B-C11B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C12B
 with sigma of 0.04
 O4A-C42A \\sim O4B-C42B
 with sigma of 0.02
 O4A-B2 \\sim O4B-B2
 with sigma of 0.02
 O3A-C37A \\sim O3B-C37B
 with sigma of 0.02
 O3A-B2 \\sim O3B-B2
 with sigma of 0.02
 C42A-C37A \\sim C42B-C37B
 with sigma of 0.02
 C42A-C41A \\sim C42B-C41B
 with sigma of 0.02
 C43A-C48A \\sim C43B-C48B
 with sigma of 0.02
 C43A-B2 \\sim C43B-B2
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C37A-C38A \\sim C37B-C38B
 with sigma of 0.02
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.02
 C48A-C47A \\sim C48B-C47B
 with sigma of 0.02
 C40A-C39A \\sim C40B-C39B
 with sigma of 0.02
 C47A-C46A \\sim C47B-C46B
 with sigma of 0.02
 C46A-C45A \\sim C46B-C45B
 with sigma of 0.02
 C38A-C39A \\sim C38B-C39B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 O4A-C37A \\sim O4B-C37B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 O3A-C42A \\sim O3B-C42B
 with sigma of 0.04
 O3A-C38A \\sim O3B-C38B
 with sigma of 0.04
 C42A-C40A \\sim C42B-C40B
 with sigma of 0.04
 C42A-B2 \\sim C42B-B2
 with sigma of 0.04
 C42A-C38A \\sim C42B-C38B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 C37A-C41A \\sim C37B-C41B
 with sigma of 0.04
 C37A-B2 \\sim C37B-B2
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C41A-C39A \\sim C41B-C39B
 with sigma of 0.04
 C48A-C46A \\sim C48B-C46B
 with sigma of 0.04
 C48A-B2 \\sim C48B-B2
 with sigma of 0.04
 C48A-C44A \\sim C48B-C44B
 with sigma of 0.04
 C40A-C38A \\sim C40B-C38B
 with sigma of 0.04
 C47A-C45A \\sim C47B-C45B
 with sigma of 0.04
 C46A-C44A \\sim C46B-C44B
 with sigma of 0.04
 B2-C44A \\sim B2-C44B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41A \\sim C44B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C41B \\sim C45A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C6A) = Uanis(C12B)
4. Rigid body (RIGU) restrains
 O1B, O2B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3A, O4A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A,
 C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3B, O4B, C37B, C38B, C39B, C40B, C41B, C42B, C43B, C44B, C45B, C46B, C47B,
 C48B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O2B)=Sof(O1B)=Sof(C1B)=Sof(C6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(O2A)=Sof(O1A)=Sof(C6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(O3B)=Sof(C42B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(O4B)=Sof(C43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=
 Sof(H48B)=1-FVAR(2)
 Sof(O4A)=Sof(O3A)=Sof(C37A)=Sof(C42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=
 Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=
 Sof(H45A)=FVAR(2)
 Fixed Sof: Cl1B(0.5) C49B(0.5) H49A(0.5) H49B(0.5) Cl2B(0.5) Cl1A(0.5)
 Cl2A(0.5) C49A(0.5) H49C(0.5) H49D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C49B(H49A,H49B), C49A(H49C,H49D)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C35(H35), C16(H16), C18(H18), C36(H36), C2A(H2A), C3A(H3A),
 C4A(H4A), C5A(H5A), C31(H31), C30(H30), C19(H19), C34(H34), C33(H33), C13(H13),
  C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C25(H25), C23(H23),
 C14(H14), C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A), C21(H21), C22(H22),
 C27(H27), C26(H26), C44A(H44A), C48A(H48A), C47A(H47A), C46A(H46A), C45A(H45A),
  C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C8B(H8B), C9B(H9B), C10B(H10B),
 C11B(H11B), C12B(H12B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B),
 C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B)
6.c Fitted hexagon refined as free rotating group:
 C6A(C1A,C2A,C3A,C4A,C5A), C7A(C8A,C9A,C10A,C11A,C12A), C37A(C42A,C41A,C40A,
 C39A,C38A), C44A(C43A,C48A,C47A,C46A,C45A), C1B(C6B,C5B,C4B,C3B,C2B), C7B(C8B,
 C9B,C10B,C11B,C12B), C42B(C37B,C38B,C39B,C40B,C41B), C43B(C44B,C45B,C46B,C47B,
 C48B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 O2A O 0.6014(2) 0.79594(12) 0.25372(16) 0.0443(7) Uani 0.854(4) 1 d D . P A 1
 O4A O 0.3108(2) 0.81144(13) 0.24736(18) 0.0500(7) Uani 0.858(3) 1 d D U P B 1
 O1A O 0.7478(2) 0.74534(13) 0.22628(17) 0.0476(7) Uani 0.854(4) 1 d D . P A 1
 N1 N 0.7104(2) 0.72988(13) 0.37376(17) 0.0444(6) Uani 1 1 d D . . . .
 N2 N 0.2562(2) 0.73565(13) 0.35042(17) 0.0461(7) Uani 1 1 d . . . . .
 O3A O 0.1772(2) 0.84057(14) 0.31499(19) 0.0548(7) Uani 0.858(3) 1 d D U P B 1
 C17 C 0.6321(3) 0.72524(16) 0.4139(2) 0.0481(8) Uani 1 1 d . . . . .
 H17 H 0.5761 0.7535 0.3970 0.058 Uiso 1 1 calc R U . . .
 C15 C 0.7085(3) 0.63745(16) 0.5022(2) 0.0500(8) Uani 1 1 d . . . . .
 C35 C 0.3333(3) 0.69562(16) 0.3478(2) 0.0494(8) Uani 1 1 d . . . . .
 H35 H 0.3675 0.6994 0.3006 0.059 Uiso 1 1 calc R U . . .
 C16 C 0.6296(3) 0.68153(16) 0.4781(2) 0.0502(8) Uani 1 1 d . . . . .
 H16 H 0.5738 0.6811 0.5065 0.060 Uiso 1 1 calc R U . . .
 C28 C 0.4456(3) 0.50954(15) 0.6345(2) 0.0543(9) Uani 1 1 d . . . . .
 C32 C 0.3171(3) 0.64380(17) 0.4812(2) 0.0522(8) Uani 1 1 d . . . . .
 C18 C 0.7064(3) 0.58542(16) 0.5630(2) 0.0538(9) Uani 1 1 d . . . . .
 H18 H 0.7573 0.5540 0.5663 0.065 Uiso 1 1 calc R U . . .
 C29 C 0.5465(3) 0.49329(16) 0.6831(2) 0.0567(10) Uani 1 1 d . . . . .
 C36 C 0.3643(3) 0.65000(17) 0.4102(2) 0.0525(9) Uani 1 1 d . . . . .
 H36 H 0.4182 0.6223 0.4053 0.063 Uiso 1 1 calc R U . . .
 C6A C 0.5755(3) 0.75706(12) 0.18319(15) 0.0436(10) Uani 0.854(4) 1 d DG . P A
 1
 C1A C 0.66121(17) 0.72650(19) 0.1674(2) 0.0455(10) Uani 0.854(4) 1 d DG . P A
 1
 C2A C 0.6498(3) 0.68435(16) 0.0971(3) 0.0521(11) Uani 0.854(4) 1 d DG . P A 1
 H2A H 0.7084 0.6635 0.0863 0.063 Uiso 0.854(4) 1 calc R U P A 1
 C3A C 0.5527(4) 0.67274(13) 0.04246(17) 0.0568(12) Uani 0.854(4) 1 d DG . P A
 1
 H3A H 0.5449 0.6439 -0.0056 0.068 Uiso 0.854(4) 1 calc R U P A 1
 C4A C 0.4670(2) 0.70329(19) 0.0582(2) 0.0563(13) Uani 0.854(4) 1 d DG . P A 1
 H4A H 0.4006 0.6954 0.0209 0.068 Uiso 0.854(4) 1 calc R U P A 1
 C5A C 0.4784(2) 0.74545(16) 0.1286(3) 0.0493(11) Uani 0.854(4) 1 d DG . P A 1
 H5A H 0.4198 0.7663 0.1394 0.059 Uiso 0.854(4) 1 calc R U P A 1
 C31 C 0.3481(3) 0.59868(17) 0.5535(2) 0.0561(9) Uani 1 1 d . . . . .
 H31 H 0.3118 0.5997 0.5995 0.067 Uiso 1 1 calc R U . . .
 C30 C 0.4225(3) 0.55626(16) 0.5614(2) 0.0546(9) Uani 1 1 d . . . . .
 H30 H 0.4627 0.5559 0.5183 0.066 Uiso 1 1 calc R U . . .
 C19 C 0.6404(3) 0.57756(16) 0.6144(2) 0.0532(9) Uani 1 1 d . . . . .
 H19 H 0.5906 0.6093 0.6140 0.064 Uiso 1 1 calc R U . . .
 C20 C 0.6399(3) 0.52236(16) 0.6719(2) 0.0568(10) Uani 1 1 d . . . . .
 C24 C 0.5569(4) 0.44396(17) 0.7479(2) 0.0622(11) Uani 1 1 d . . . . .
 C34 C 0.2092(3) 0.72991(19) 0.4175(3) 0.0576(9) Uani 1 1 d . . . . .
 H34 H 0.1540 0.7574 0.4196 0.069 Uiso 1 1 calc R U . . .
 C33 C 0.2378(3) 0.68602(19) 0.4830(3) 0.0602(10) Uani 1 1 d . . . . .
 H33 H 0.2034 0.6841 0.5302 0.072 Uiso 1 1 calc R U . . .
 C13 C 0.7899(3) 0.69003(19) 0.3995(3) 0.0603(10) Uani 1 1 d . . . . .
 H13 H 0.8476 0.6942 0.3740 0.072 Uiso 1 1 calc R U . . .
 C7A C 0.7806(2) 0.84029(13) 0.33582(19) 0.0466(9) Uani 0.854(4) 1 d DG . P A
 1
 C8A C 0.8739(3) 0.85062(16) 0.3134(2) 0.0700(14) Uani 0.854(4) 1 d DG . P A 1
 H8A H 0.8955 0.8235 0.2726 0.084 Uiso 0.854(4) 1 calc R U P A 1
 C9A C 0.9357(2) 0.9007(2) 0.3507(3) 0.084(2) Uani 0.854(4) 1 d DG . P A 1
 H9A H 0.9995 0.9078 0.3354 0.101 Uiso 0.854(4) 1 calc R U P A 1
 C10A C 0.9042(3) 0.94044(17) 0.4104(3) 0.080(2) Uani 0.854(4) 1 d DG . P A 1
 H10A H 0.9464 0.9747 0.4359 0.096 Uiso 0.854(4) 1 calc R U P A 1
 C11A C 0.8108(3) 0.93011(14) 0.4328(2) 0.0689(14) Uani 0.854(4) 1 d DG . P A
 1
 H11A H 0.7893 0.9573 0.4736 0.083 Uiso 0.854(4) 1 calc R U P A 1
 C12A C 0.7490(2) 0.88003(16) 0.3955(2) 0.0534(10) Uani 0.854(4) 1 d DG . P A
 1
 H12A H 0.6852 0.8730 0.4109 0.064 Uiso 0.854(4) 1 calc R U P A 1
 C25 C 0.4666(4) 0.41534(18) 0.7630(3) 0.0687(12) Uani 1 1 d . . . . .
 H25 H 0.4733 0.3828 0.8060 0.082 Uiso 1 1 calc R U . . .
 C23 C 0.6554(4) 0.42440(18) 0.7964(2) 0.0686(12) Uani 1 1 d . . . . .
 H23 H 0.6611 0.3924 0.8401 0.082 Uiso 1 1 calc R U . . .
 C14 C 0.7907(3) 0.6438(2) 0.4608(3) 0.0632(10) Uani 1 1 d . . . . .
 H14 H 0.8474 0.6158 0.4755 0.076 Uiso 1 1 calc R U . . .
 C37A C 0.25938(19) 0.87889(15) 0.3406(2) 0.0544(9) Uani 0.858(3) 1 d DG U P B
 1
 C42A C 0.3379(3) 0.86156(12) 0.30053(19) 0.0499(8) Uani 0.858(3) 1 d DG U P B
 1
 C41A C 0.4291(2) 0.89562(18) 0.3173(2) 0.0567(9) Uani 0.858(3) 1 d DG U P B
 1
 H41A H 0.4828 0.8838 0.2899 0.068 Uiso 0.858(3) 1 calc R U P B 1
 C40A C 0.4417(2) 0.94701(17) 0.3741(3) 0.0666(11) Uani 0.858(3) 1 d DG U P B
 1
 H40A H 0.5040 0.9703 0.3856 0.080 Uiso 0.858(3) 1 calc R U P B 1
 C39A C 0.3632(3) 0.96435(13) 0.4142(2) 0.0726(13) Uani 0.858(3) 1 d DG U P B
 1
 H39A H 0.3718 0.9995 0.4530 0.087 Uiso 0.858(3) 1 calc R U P B 1
 C38A C 0.2720(3) 0.93029(17) 0.3974(2) 0.0670(12) Uani 0.858(3) 1 d DG U P B
 1
 H38A H 0.2183 0.9421 0.4248 0.080 Uiso 0.858(3) 1 calc R U P B 1
 C21 C 0.7346(4) 0.50024(19) 0.7196(2) 0.0674(11) Uani 1 1 d . . . . .
 H21 H 0.7959 0.5187 0.7105 0.081 Uiso 1 1 calc R U . . .
 C22 C 0.7415(4) 0.45057(19) 0.7814(3) 0.0705(12) Uani 1 1 d . . . . .
 H22 H 0.8072 0.4356 0.8125 0.085 Uiso 1 1 calc R U . . .
 B1 B 0.7093(3) 0.78145(18) 0.2927(2) 0.0450(8) Uani 1 1 d . . . . .
 C27 C 0.3615(4) 0.47971(18) 0.6535(3) 0.0651(11) Uani 1 1 d . . . . .
 H27 H 0.2942 0.4914 0.6213 0.078 Uiso 1 1 calc R U . . .
 C26 C 0.3722(4) 0.4331(2) 0.7181(3) 0.0714(12) Uani 1 1 d . . . . .
 H26 H 0.3129 0.4139 0.7303 0.086 Uiso 1 1 calc R U . . .
 B2 B 0.2185(3) 0.78966(19) 0.2720(3) 0.0502(9) Uani 1 1 d D . . . .
 C44A C 0.0282(3) 0.76937(19) 0.1813(2) 0.0875(18) Uani 0.858(3) 1 d DG U P B
 1
 H44A H 0.0084 0.7987 0.2203 0.105 Uiso 0.858(3) 1 calc R U P B 1
 C43A C 0.1316(2) 0.75494(16) 0.1908(2) 0.0540(9) Uani 0.858(3) 1 d DG U P B
 1
 C48A C 0.16048(18) 0.71196(17) 0.1336(2) 0.0588(10) Uani 0.858(3) 1 d DG U P B
 1
 H48A H 0.2312 0.7021 0.1402 0.071 Uiso 0.858(3) 1 calc R U P B 1
 C47A C 0.0859(3) 0.68340(16) 0.0670(2) 0.0662(11) Uani 0.858(3) 1 d DG U P B
 1
 H47A H 0.1056 0.6540 0.0279 0.079 Uiso 0.858(3) 1 calc R U P B 1
 C46A C -0.0175(2) 0.6978(2) 0.0574(2) 0.0767(16) Uani 0.858(3) 1 d DG U P B
 1
 H46A H -0.0685 0.6783 0.0119 0.092 Uiso 0.858(3) 1 calc R U P B 1
 C45A C -0.04641(18) 0.7408(2) 0.1146(3) 0.0972(19) Uani 0.858(3) 1 d DG U P B
 1
 H45A H -0.1171 0.7507 0.1081 0.117 Uiso 0.858(3) 1 calc R U P B 1
 O2B O 0.8067(10) 0.7939(6) 0.2801(9) 0.044(3) Uani 0.146(4) 1 d D U P A 2
 O1B O 0.6609(9) 0.8358(6) 0.3199(9) 0.043(3) Uani 0.146(4) 1 d D U P A 2
 C1B C 0.7475(9) 0.8674(9) 0.3552(11) 0.042(4) Uani 0.146(4) 1 d DG U P A 2
 C6B C 0.8338(13) 0.8467(7) 0.3281(10) 0.037(4) Uani 0.146(4) 1 d DG U P A 2
 C5B C 0.9268(10) 0.8783(9) 0.3556(14) 0.043(5) Uani 0.146(4) 1 d DG U P A 2
 H5B H 0.9858 0.8641 0.3371 0.051 Uiso 0.146(4) 1 calc R U P A 2
 C4B C 0.9336(11) 0.9306(9) 0.4102(16) 0.057(8) Uani 0.146(4) 1 d DG U P A 2
 H4B H 0.9972 0.9522 0.4290 0.068 Uiso 0.146(4) 1 calc R U P A 2
 C3B C 0.8473(15) 0.9513(8) 0.4373(13) 0.055(6) Uani 0.146(4) 1 d DG U P A 2
 H3B H 0.8519 0.9871 0.4746 0.065 Uiso 0.146(4) 1 calc R U P A 2
 C2B C 0.7542(11) 0.9197(9) 0.4098(12) 0.044(4) Uani 0.146(4) 1 d DG U P A 2
 H2B H 0.6952 0.9339 0.4283 0.053 Uiso 0.146(4) 1 calc R U P A 2
 C7B C 0.6305(18) 0.7449(9) 0.1978(10) 0.044(4) Uani 0.146(4) 1 d DG U P A 2
 C8B C 0.6691(10) 0.7011(9) 0.1478(18) 0.041(4) Uani 0.146(4) 1 d DG U P A 2
 H8B H 0.7399 0.6899 0.1643 0.049 Uiso 0.146(4) 1 calc R U P A 2
 C9B C 0.6041(19) 0.6736(8) 0.0735(16) 0.046(5) Uani 0.146(4) 1 d DG U P A 2
 H9B H 0.6305 0.6436 0.0393 0.055 Uiso 0.146(4) 1 calc R U P A 2
 C10B C 0.5006(17) 0.6900(12) 0.0493(12) 0.045(5) Uani 0.146(4) 1 d DG U P A
 2
 H10B H 0.4562 0.6712 -0.0014 0.054 Uiso 0.146(4) 1 calc R U P A 2
 C11B C 0.4619(10) 0.7339(13) 0.0994(17) 0.060(7) Uani 0.146(4) 1 d DG U P A
 2
 H11B H 0.3911 0.7451 0.0828 0.072 Uiso 0.146(4) 1 calc R U P A 2
 C12B C 0.527(2) 0.7613(8) 0.1736(14) 0.0436(10) Uani 0.146(4) 1 d DG U P A 2
 H12B H 0.5005 0.7913 0.2078 0.052 Uiso 0.146(4) 1 calc R U P A 2
 O3B O 0.2501(12) 0.7675(8) 0.1950(10) 0.062(4) Uani 0.142(3) 1 d D U P B 2
 C42B C 0.0802(14) 0.7588(11) 0.1904(12) 0.065(6) Uani 0.142(3) 1 d DG U P B
 2
 C37B C 0.1604(10) 0.7371(10) 0.1554(13) 0.061(4) Uani 0.142(3) 1 d DG U P B
 2
 C38B C 0.1394(13) 0.7005(10) 0.0787(14) 0.064(5) Uani 0.142(3) 1 d DG U P B
 2
 H38B H 0.1943 0.6857 0.0548 0.077 Uiso 0.142(3) 1 calc R U P B 2
 C39B C 0.0382(16) 0.6856(10) 0.0368(12) 0.064(6) Uani 0.142(3) 1 d DG U P B
 2
 H39B H 0.0238 0.6605 -0.0157 0.077 Uiso 0.142(3) 1 calc R U P B 2
 C40B C -0.0421(11) 0.7072(13) 0.0718(16) 0.075(9) Uani 0.142(3) 1 d DG U P B
 2
 H40B H -0.1113 0.6970 0.0432 0.091 Uiso 0.142(3) 1 calc R U P B 2
 C41B C -0.0211(12) 0.7438(14) 0.1485(17) 0.097(2) Uani 0.142(3) 1 d DG U P B
 2
 H41B H -0.0759 0.7586 0.1724 0.116 Uiso 0.142(3) 1 calc R U P B 2
 O4B O 0.1117(11) 0.7967(9) 0.2609(11) 0.064(4) Uani 0.142(3) 1 d D U P B 2
 C43B C 0.2876(16) 0.8555(8) 0.3210(14) 0.063(5) Uani 0.142(3) 1 d DG U P B 2
 C44B C 0.3829(17) 0.8674(9) 0.3030(14) 0.0565(11) Uani 0.142(3) 1 d DG U P B
 2
 H44B H 0.4094 0.8398 0.2656 0.068 Uiso 0.142(3) 1 calc R U P B 2
 C45B C 0.4393(12) 0.9196(11) 0.3397(17) 0.068(7) Uani 0.142(3) 1 d DG U P B
 2
 H45B H 0.5044 0.9278 0.3274 0.082 Uiso 0.142(3) 1 calc R U P B 2
 C46B C 0.4005(17) 0.9599(8) 0.3944(17) 0.057(5) Uani 0.142(3) 1 d DG U P B 2
 H46B H 0.4391 0.9956 0.4196 0.068 Uiso 0.142(3) 1 calc R U P B 2
 C47B C 0.3053(18) 0.9480(10) 0.4124(16) 0.114(15) Uani 0.142(3) 1 d DG U P B
 2
 H47B H 0.2787 0.9755 0.4498 0.137 Uiso 0.142(3) 1 calc R U P B 2
 C48B C 0.2488(13) 0.8958(12) 0.3757(16) 0.066(6) Uani 0.142(3) 1 d DG U P B
 2
 H48B H 0.1837 0.8876 0.3880 0.079 Uiso 0.142(3) 1 calc R U P B 2
 Cl1B Cl 0.0228(6) 0.5981(4) 0.4158(8) 0.238(4) Uani 0.5 1 d . . P C 3
 C49B C 0.0356(12) 0.5920(11) 0.3291(14) 0.162(9) Uani 0.5 1 d . . P C 3
 H49A H 0.0615 0.6323 0.3116 0.195 Uiso 0.5 1 calc R U P C 3
 H49B H 0.0899 0.5603 0.3300 0.195 Uiso 0.5 1 calc R U P C 3
 Cl2B Cl -0.0358(11) 0.5780(13) 0.2746(13) 0.535(17) Uani 0.5 1 d . . P C 3
 Cl1A Cl 0.1213(7) 0.9843(5) -0.0059(12) 0.410(10) Uani 0.5 1 d . . P D 4
 Cl2A Cl 0.0610(7) 0.9144(5) 0.0964(8) 0.300(5) Uani 0.5 1 d . . P D 4
 C49A C 0.0744(7) 0.9357(5) -0.0019(10) 0.094(4) Uani 0.5 1 d . . P D 4
 H49C H 0.1102 0.9016 -0.0258 0.113 Uiso 0.5 1 calc R U P D 4
 H49D H 0.0049 0.9398 -0.0421 0.113 Uiso 0.5 1 calc R U P D 4


_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
 O2A C6A 1.346(3) . ?
 O2A B1 1.457(5) . ?
 O4A C42A 1.345(3) . ?
 O4A B2 1.452(5) . ?
 O1A C1A 1.349(3) . ?
 O1A B1 1.470(4) . ?
 N1 C17 1.341(4) . ?
 N1 C13 1.345(5) . ?
 N1 B1 1.664(4) . ?
 N2 C35 1.349(4) . ?
 N2 C34 1.337(4) . ?
 N2 B2 1.660(5) . ?
 O3A C37A 1.352(4) . ?
 O3A B2 1.450(5) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.368(5) . ?
 C15 C16 1.397(5) . ?
 C15 C18 1.459(5) . ?
 C15 C14 1.404(5) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.363(5) . ?
 C16 H16 0.9500 . ?
 C28 C29 1.420(6) . ?
 C28 C30 1.482(5) . ?
 C28 C27 1.383(6) . ?
 C32 C36 1.394(5) . ?
 C32 C31 1.457(5) . ?
 C32 C33 1.398(6) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.329(5) . ?
 C29 C20 1.441(6) . ?
 C29 C24 1.436(5) . ?
 C36 H36 0.9500 . ?
 C6A C1A 1.3900 . ?
 C6A C5A 1.3900 . ?
 C1A C2A 1.3900 . ?
 C2A H2A 0.9500 . ?
 C2A C3A 1.3900 . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.3900 . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.3900 . ?
 C5A H5A 0.9500 . ?
 C31 H31 0.9500 . ?
 C31 C30 1.330(5) . ?
 C30 H30 0.9500 . ?
 C19 H19 0.9500 . ?
 C19 C20 1.478(5) . ?
 C20 C21 1.386(6) . ?
 C24 C25 1.422(6) . ?
 C24 C23 1.413(6) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.364(5) . ?
 C33 H33 0.9500 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.365(5) . ?
 C7A C8A 1.3900 . ?
 C7A C12A 1.3900 . ?
 C7A B1 1.621(4) . ?
 C8A H8A 0.9500 . ?
 C8A C9A 1.3900 . ?
 C9A H9A 0.9500 . ?
 C9A C10A 1.3900 . ?
 C10A H10A 0.9500 . ?
 C10A C11A 1.3900 . ?
 C11A H11A 0.9500 . ?
 C11A C12A 1.3900 . ?
 C12A H12A 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.341(7) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.349(7) . ?
 C14 H14 0.9500 . ?
 C37A C42A 1.3900 . ?
 C37A C38A 1.3900 . ?
 C42A C41A 1.3900 . ?
 C41A H41A 0.9500 . ?
 C41A C40A 1.3900 . ?
 C40A H40A 0.9500 . ?
 C40A C39A 1.3900 . ?
 C39A H39A 0.9500 . ?
 C39A C38A 1.3900 . ?
 C38A H38A 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.415(5) . ?
 C22 H22 0.9500 . ?
 B1 O2B 1.388(13) . ?
 B1 O1B 1.441(14) . ?
 B1 C7B 1.766(12) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.392(5) . ?
 C26 H26 0.9500 . ?
 B2 C43A 1.664(4) . ?
 B2 O3B 1.432(14) . ?
 B2 O4B 1.404(14) . ?
 B2 C43B 1.752(11) . ?
 C44A H44A 0.9500 . ?
 C44A C43A 1.3900 . ?
 C44A C45A 1.3900 . ?
 C43A C48A 1.3900 . ?
 C48A H48A 0.9500 . ?
 C48A C47A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C46A 1.3900 . ?
 C46A H46A 0.9500 . ?
 C46A C45A 1.3900 . ?
 C45A H45A 0.9500 . ?
 O2B C6B 1.351(13) . ?
 O1B C1B 1.338(13) . ?
 C1B C6B 1.3900 . ?
 C1B C2B 1.3900 . ?
 C6B C5B 1.3900 . ?
 C5B H5B 0.9500 . ?
 C5B C4B 1.3900 . ?
 C4B H4B 0.9500 . ?
 C4B C3B 1.3900 . ?
 C3B H3B 0.9500 . ?
 C3B C2B 1.3900 . ?
 C2B H2B 0.9500 . ?
 C7B C8B 1.3900 . ?
 C7B C12B 1.3900 . ?
 C8B H8B 0.9500 . ?
 C8B C9B 1.3900 . ?
 C9B H9B 0.9500 . ?
 C9B C10B 1.3900 . ?
 C10B H10B 0.9500 . ?
 C10B C11B 1.3900 . ?
 C11B H11B 0.9500 . ?
 C11B C12B 1.3900 . ?
 C12B H12B 0.9500 . ?
 O3B C37B 1.372(14) . ?
 C42B C37B 1.3900 . ?
 C42B C41B 1.3900 . ?
 C42B O4B 1.340(14) . ?
 C37B C38B 1.3900 . ?
 C38B H38B 0.9500 . ?
 C38B C39B 1.3900 . ?
 C39B H39B 0.9500 . ?
 C39B C40B 1.3900 . ?
 C40B H40B 0.9500 . ?
 C40B C41B 1.3900 . ?
 C41B H41B 0.9500 . ?
 C43B C44B 1.3900 . ?
 C43B C48B 1.3900 . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.3900 . ?
 C46B H46B 0.9500 . ?
 C46B C47B 1.3900 . ?
 C47B H47B 0.9500 . ?
 C47B C48B 1.3900 . ?
 C48B H48B 0.9500 . ?
 Cl1B C49B 1.393(18) . ?
 C49B H49A 0.9900 . ?
 C49B H49B 0.9900 . ?
 C49B Cl2B 1.150(19) . ?
 Cl1A C49A 1.223(12) . ?
 Cl2A C49A 1.633(16) . ?
 C49A H49C 0.9900 . ?
 C49A H49D 0.9900 . ?

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
 C6A O2A B1 103.9(3) . . ?
 C42A O4A B2 102.6(3) . . ?
 C1A O1A B1 103.8(3) . . ?
 C17 N1 C13 117.8(3) . . ?
 C17 N1 B1 121.8(3) . . ?
 C13 N1 B1 120.4(3) . . ?
 C35 N2 B2 121.4(3) . . ?
 C34 N2 C35 118.0(3) . . ?
 C34 N2 B2 120.6(3) . . ?
 C37A O3A B2 102.5(3) . . ?
 N1 C17 H17 118.6 . . ?
 N1 C17 C16 122.8(3) . . ?
 C16 C17 H17 118.6 . . ?
 C16 C15 C18 123.7(3) . . ?
 C16 C15 C14 115.9(3) . . ?
 C14 C15 C18 120.2(3) . . ?
 N2 C35 H35 118.7 . . ?
 N2 C35 C36 122.5(3) . . ?
 C36 C35 H35 118.7 . . ?
 C17 C16 C15 120.3(3) . . ?
 C17 C16 H16 119.8 . . ?
 C15 C16 H16 119.8 . . ?
 C29 C28 C30 124.3(4) . . ?
 C27 C28 C29 119.6(3) . . ?
 C27 C28 C30 116.1(4) . . ?
 C36 C32 C31 124.3(4) . . ?
 C36 C32 C33 116.2(3) . . ?
 C33 C32 C31 119.4(3) . . ?
 C15 C18 H18 116.7 . . ?
 C19 C18 C15 126.6(4) . . ?
 C19 C18 H18 116.7 . . ?
 C28 C29 C20 124.9(3) . . ?
 C28 C29 C24 117.9(4) . . ?
 C24 C29 C20 117.2(4) . . ?
 C35 C36 C32 120.3(3) . . ?
 C35 C36 H36 119.9 . . ?
 C32 C36 H36 119.9 . . ?
 O2A C6A C1A 111.6(3) . . ?
 O2A C6A C5A 128.4(3) . . ?
 C1A C6A C5A 120.0 . . ?
 O1A C1A C6A 110.6(4) . . ?
 O1A C1A C2A 129.4(4) . . ?
 C6A C1A C2A 120.0 . . ?
 C1A C2A H2A 120.0 . . ?
 C1A C2A C3A 120.0 . . ?
 C3A C2A H2A 120.0 . . ?
 C2A C3A H3A 120.0 . . ?
 C4A C3A C2A 120.0 . . ?
 C4A C3A H3A 120.0 . . ?
 C3A C4A H4A 120.0 . . ?
 C3A C4A C5A 120.0 . . ?
 C5A C4A H4A 120.0 . . ?
 C6A C5A H5A 120.0 . . ?
 C4A C5A C6A 120.0 . . ?
 C4A C5A H5A 120.0 . . ?
 C32 C31 H31 116.9 . . ?
 C30 C31 C32 126.3(3) . . ?
 C30 C31 H31 116.9 . . ?
 C28 C30 H30 118.5 . . ?
 C31 C30 C28 123.0(3) . . ?
 C31 C30 H30 118.5 . . ?
 C18 C19 H19 118.1 . . ?
 C18 C19 C20 123.9(4) . . ?
 C20 C19 H19 118.1 . . ?
 C29 C20 C19 123.0(4) . . ?
 C21 C20 C29 119.8(3) . . ?
 C21 C20 C19 117.1(4) . . ?
 C25 C24 C29 119.0(4) . . ?
 C23 C24 C29 120.6(4) . . ?
 C23 C24 C25 120.4(4) . . ?
 N2 C34 H34 118.8 . . ?
 N2 C34 C33 122.3(4) . . ?
 C33 C34 H34 118.8 . . ?
 C32 C33 H33 119.7 . . ?
 C34 C33 C32 120.6(3) . . ?
 C34 C33 H33 119.7 . . ?
 N1 C13 H13 118.7 . . ?
 N1 C13 C14 122.5(4) . . ?
 C14 C13 H13 118.7 . . ?
 C8A C7A C12A 120.0 . . ?
 C8A C7A B1 119.7(3) . . ?
 C12A C7A B1 120.3(3) . . ?
 C7A C8A H8A 120.0 . . ?
 C7A C8A C9A 120.0 . . ?
 C9A C8A H8A 120.0 . . ?
 C8A C9A H9A 120.0 . . ?
 C8A C9A C10A 120.0 . . ?
 C10A C9A H9A 120.0 . . ?
 C9A C10A H10A 120.0 . . ?
 C11A C10A C9A 120.0 . . ?
 C11A C10A H10A 120.0 . . ?
 C10A C11A H11A 120.0 . . ?
 C10A C11A C12A 120.0 . . ?
 C12A C11A H11A 120.0 . . ?
 C7A C12A H12A 120.0 . . ?
 C11A C12A C7A 120.0 . . ?
 C11A C12A H12A 120.0 . . ?
 C24 C25 H25 119.2 . . ?
 C26 C25 C24 121.7(4) . . ?
 C26 C25 H25 119.2 . . ?
 C24 C23 H23 119.6 . . ?
 C22 C23 C24 120.8(4) . . ?
 C22 C23 H23 119.6 . . ?
 C15 C14 H14 119.8 . . ?
 C13 C14 C15 120.5(4) . . ?
 C13 C14 H14 119.8 . . ?
 O3A C37A C42A 110.9(3) . . ?
 O3A C37A C38A 129.1(3) . . ?
 C42A C37A C38A 120.0 . . ?
 O4A C42A C37A 111.1(3) . . ?
 O4A C42A C41A 128.9(3) . . ?
 C37A C42A C41A 120.0 . . ?
 C42A C41A H41A 120.0 . . ?
 C42A C41A C40A 120.0 . . ?
 C40A C41A H41A 120.0 . . ?
 C41A C40A H40A 120.0 . . ?
 C39A C40A C41A 120.0 . . ?
 C39A C40A H40A 120.0 . . ?
 C40A C39A H39A 120.0 . . ?
 C40A C39A C38A 120.0 . . ?
 C38A C39A H39A 120.0 . . ?
 C37A C38A H38A 120.0 . . ?
 C39A C38A C37A 120.0 . . ?
 C39A C38A H38A 120.0 . . ?
 C20 C21 H21 119.4 . . ?
 C20 C21 C22 121.1(5) . . ?
 C22 C21 H21 119.4 . . ?
 C23 C22 C21 120.4(4) . . ?
 C23 C22 H22 119.8 . . ?
 C21 C22 H22 119.8 . . ?
 O2A B1 O1A 107.6(3) . . ?
 O2A B1 N1 106.3(3) . . ?
 O2A B1 C7A 115.5(3) . . ?
 O1A B1 N1 103.5(3) . . ?
 O1A B1 C7A 115.1(3) . . ?
 N1 B1 C7B 103.0(6) . . ?
 C7A B1 N1 107.9(3) . . ?
 O2B B1 N1 113.1(7) . . ?
 O2B B1 O1B 112.9(8) . . ?
 O2B B1 C7B 111.3(10) . . ?
 O1B B1 N1 103.9(6) . . ?
 O1B B1 C7B 112.1(10) . . ?
 C28 C27 H27 118.9 . . ?
 C28 C27 C26 122.1(5) . . ?
 C26 C27 H27 118.9 . . ?
 C25 C26 C27 119.7(5) . . ?
 C25 C26 H26 120.2 . . ?
 C27 C26 H26 120.2 . . ?
 O4A B2 N2 106.5(3) . . ?
 O4A B2 C43A 115.4(3) . . ?
 N2 B2 C43A 105.8(3) . . ?
 N2 B2 C43B 102.0(8) . . ?
 O3A B2 O4A 108.6(3) . . ?
 O3A B2 N2 105.8(3) . . ?
 O3A B2 C43A 113.9(3) . . ?
 O3B B2 N2 105.9(8) . . ?
 O3B B2 C43B 113.1(10) . . ?
 O4B B2 N2 106.7(8) . . ?
 O4B B2 O3B 115.3(9) . . ?
 O4B B2 C43B 112.5(11) . . ?
 C43A C44A H44A 120.0 . . ?
 C43A C44A C45A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 C44A C43A B2 118.5(3) . . ?
 C48A C43A B2 121.5(3) . . ?
 C48A C43A C44A 120.0 . . ?
 C43A C48A H48A 120.0 . . ?
 C43A C48A C47A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C48A C47A C46A 120.0 . . ?
 C46A C47A H47A 120.0 . . ?
 C47A C46A H46A 120.0 . . ?
 C45A C46A C47A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C44A C45A H45A 120.0 . . ?
 C46A C45A C44A 120.0 . . ?
 C46A C45A H45A 120.0 . . ?
 C6B O2B B1 102.7(11) . . ?
 C1B O1B B1 96.9(11) . . ?
 O1B C1B C6B 114.6(13) . . ?
 O1B C1B C2B 125.2(13) . . ?
 C6B C1B C2B 120.0 . . ?
 O2B C6B C1B 107.4(13) . . ?
 O2B C6B C5B 132.5(13) . . ?
 C1B C6B C5B 120.0 . . ?
 C6B C5B H5B 120.0 . . ?
 C4B C5B C6B 120.0 . . ?
 C4B C5B H5B 120.0 . . ?
 C5B C4B H4B 120.0 . . ?
 C5B C4B C3B 120.0 . . ?
 C3B C4B H4B 120.0 . . ?
 C4B C3B H3B 120.0 . . ?
 C2B C3B C4B 120.0 . . ?
 C2B C3B H3B 120.0 . . ?
 C1B C2B H2B 120.0 . . ?
 C3B C2B C1B 120.0 . . ?
 C3B C2B H2B 120.0 . . ?
 C8B C7B B1 122.0(19) . . ?
 C8B C7B C12B 120.0 . . ?
 C12B C7B B1 118.0(19) . . ?
 C7B C8B H8B 120.0 . . ?
 C7B C8B C9B 120.0 . . ?
 C9B C8B H8B 120.0 . . ?
 C8B C9B H9B 120.0 . . ?
 C10B C9B C8B 120.0 . . ?
 C10B C9B H9B 120.0 . . ?
 C9B C10B H10B 120.0 . . ?
 C9B C10B C11B 120.0 . . ?
 C11B C10B H10B 120.0 . . ?
 C10B C11B H11B 120.0 . . ?
 C12B C11B C10B 120.0 . . ?
 C12B C11B H11B 120.0 . . ?
 C7B C12B H12B 120.0 . . ?
 C11B C12B C7B 120.0 . . ?
 C11B C12B H12B 120.0 . . ?
 C37B O3B B2 97.2(12) . . ?
 C37B C42B C41B 120.0 . . ?
 O4B C42B C37B 113.2(14) . . ?
 O4B C42B C41B 126.7(14) . . ?
 O3B C37B C42B 110.1(14) . . ?
 O3B C37B C38B 128.5(14) . . ?
 C38B C37B C42B 120.0 . . ?
 C37B C38B H38B 120.0 . . ?
 C37B C38B C39B 120.0 . . ?
 C39B C38B H38B 120.0 . . ?
 C38B C39B H39B 120.0 . . ?
 C40B C39B C38B 120.0 . . ?
 C40B C39B H39B 120.0 . . ?
 C39B C40B H40B 120.0 . . ?
 C39B C40B C41B 120.0 . . ?
 C41B C40B H40B 120.0 . . ?
 C42B C41B H41B 120.0 . . ?
 C40B C41B C42B 120.0 . . ?
 C40B C41B H41B 120.0 . . ?
 C42B O4B B2 98.5(12) . . ?
 C44B C43B B2 118.4(16) . . ?
 C44B C43B C48B 120.0 . . ?
 C48B C43B B2 121.6(16) . . ?
 C43B C44B H44B 120.0 . . ?
 C45B C44B C43B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C44B C45B C46B 120.0 . . ?
 C46B C45B H45B 120.0 . . ?
 C45B C46B H46B 120.0 . . ?
 C47B C46B C45B 120.0 . . ?
 C47B C46B H46B 120.0 . . ?
 C46B C47B H47B 120.0 . . ?
 C46B C47B C48B 120.0 . . ?
 C48B C47B H47B 120.0 . . ?
 C43B C48B H48B 120.0 . . ?
 C47B C48B C43B 120.0 . . ?
 C47B C48B H48B 120.0 . . ?
 Cl1B C49B H49A 108.1 . . ?
 Cl1B C49B H49B 108.1 . . ?
 H49A C49B H49B 107.3 . . ?
 Cl2B C49B Cl1B 117.0(14) . . ?
 Cl2B C49B H49A 108.1 . . ?
 Cl2B C49B H49B 108.1 . . ?
 Cl1A C49A Cl2A 117.1(15) . . ?
 Cl1A C49A H49C 108.0 . . ?
 Cl1A C49A H49D 108.0 . . ?
 Cl2A C49A H49C 108.0 . . ?
 Cl2A C49A H49D 108.0 . . ?
 H49C C49A H49D 107.3 . . ?

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
 O2A C6A C1A O1A -1.4(3) . . . . ?
 O2A C6A C1A C2A -179.9(2) . . . . ?
 O2A C6A C5A C4A 179.9(3) . . . . ?
 O4A C42A C41A C40A 179.1(3) . . . . ?
 O4A B2 C43A C44A -137.2(3) . . . . ?
 O4A B2 C43A C48A 43.3(4) . . . . ?
 O1A C1A C2A C3A -178.3(3) . . . . ?
 N1 C17 C16 C15 -2.6(5) . . . . ?
 N1 C13 C14 C15 -2.1(6) . . . . ?
 N1 B1 O2B C6B -96.6(11) . . . . ?
 N1 B1 O1B C1B 99.0(10) . . . . ?
 N1 B1 C7B C8B -83.9(10) . . . . ?
 N1 B1 C7B C12B 96.2(10) . . . . ?
 N2 C35 C36 C32 -1.1(6) . . . . ?
 N2 C34 C33 C32 -1.4(6) . . . . ?
 N2 B2 C43A C44A 105.2(3) . . . . ?
 N2 B2 C43A C48A -74.2(3) . . . . ?
 N2 B2 O3B C37B 92.5(13) . . . . ?
 N2 B2 O4B C42B -96.5(15) . . . . ?
 N2 B2 C43B C44B 92.7(12) . . . . ?
 N2 B2 C43B C48B -88.2(12) . . . . ?
 O3A C37A C42A O4A 0.0(3) . . . . ?
 O3A C37A C42A C41A 179.2(3) . . . . ?
 O3A C37A C38A C39A -179.1(4) . . . . ?
 O3A B2 C43A C44A -10.6(4) . . . . ?
 O3A B2 C43A C48A 170.0(3) . . . . ?
 C17 N1 C13 C14 3.3(6) . . . . ?
 C17 N1 B1 O2A -23.6(4) . . . . ?
 C17 N1 B1 O1A -136.7(3) . . . . ?
 C17 N1 B1 C7A 100.9(3) . . . . ?
 C17 N1 B1 O2B 160.0(6) . . . . ?
 C17 N1 B1 O1B 37.3(6) . . . . ?
 C17 N1 B1 C7B -79.8(10) . . . . ?
 C15 C18 C19 C20 177.4(3) . . . . ?
 C35 N2 C34 C33 1.0(6) . . . . ?
 C35 N2 B2 O4A -36.6(4) . . . . ?
 C35 N2 B2 O3A -152.1(3) . . . . ?
 C35 N2 B2 C43A 86.7(4) . . . . ?
 C35 N2 B2 O3B 22.6(7) . . . . ?
 C35 N2 B2 O4B 145.9(7) . . . . ?
 C35 N2 B2 C43B -95.9(9) . . . . ?
 C16 C15 C18 C19 -11.3(6) . . . . ?
 C16 C15 C14 C13 -1.4(6) . . . . ?
 C28 C29 C20 C19 6.5(5) . . . . ?
 C28 C29 C20 C21 -176.4(3) . . . . ?
 C28 C29 C24 C25 -2.3(5) . . . . ?
 C28 C29 C24 C23 178.1(3) . . . . ?
 C28 C27 C26 C25 -1.1(6) . . . . ?
 C32 C31 C30 C28 -176.4(3) . . . . ?
 C18 C15 C16 C17 -173.4(3) . . . . ?
 C18 C15 C14 C13 175.8(4) . . . . ?
 C18 C19 C20 C29 -140.7(4) . . . . ?
 C18 C19 C20 C21 42.1(5) . . . . ?
 C29 C28 C30 C31 -136.6(4) . . . . ?
 C29 C28 C27 C26 -1.1(5) . . . . ?
 C29 C20 C21 C22 -2.0(5) . . . . ?
 C29 C24 C25 C26 0.3(6) . . . . ?
 C29 C24 C23 C22 -1.6(5) . . . . ?
 C36 C32 C31 C30 -2.0(6) . . . . ?
 C36 C32 C33 C34 0.6(6) . . . . ?
 C6A O2A B1 O1A 15.1(3) . . . . ?
 C6A O2A B1 N1 -95.2(3) . . . . ?
 C6A O2A B1 C7A 145.2(3) . . . . ?
 C6A C1A C2A C3A 0.0 . . . . ?
 C1A O1A B1 O2A -15.9(3) . . . . ?
 C1A O1A B1 N1 96.3(3) . . . . ?
 C1A O1A B1 C7A -146.2(3) . . . . ?
 C1A C6A C5A C4A 0.0 . . . . ?
 C1A C2A C3A C4A 0.0 . . . . ?
 C2A C3A C4A C5A 0.0 . . . . ?
 C3A C4A C5A C6A 0.0 . . . . ?
 C5A C6A C1A O1A 178.6(3) . . . . ?
 C5A C6A C1A C2A 0.0 . . . . ?
 C31 C32 C36 C35 -176.8(3) . . . . ?
 C31 C32 C33 C34 178.1(4) . . . . ?
 C30 C28 C29 C20 3.9(5) . . . . ?
 C30 C28 C29 C24 -175.7(3) . . . . ?
 C30 C28 C27 C26 177.4(3) . . . . ?
 C19 C20 C21 C22 175.3(3) . . . . ?
 C20 C29 C24 C25 178.0(3) . . . . ?
 C20 C29 C24 C23 -1.5(5) . . . . ?
 C20 C21 C22 C23 -1.2(6) . . . . ?
 C24 C29 C20 C19 -173.9(3) . . . . ?
 C24 C29 C20 C21 3.2(5) . . . . ?
 C24 C25 C26 C27 1.4(6) . . . . ?
 C24 C23 C22 C21 3.0(6) . . . . ?
 C34 N2 C35 C36 0.2(5) . . . . ?
 C34 N2 B2 O4A 144.6(3) . . . . ?
 C34 N2 B2 O3A 29.2(4) . . . . ?
 C34 N2 B2 C43A -92.0(4) . . . . ?
 C34 N2 B2 O3B -156.1(7) . . . . ?
 C34 N2 B2 O4B -32.8(8) . . . . ?
 C34 N2 B2 C43B 85.4(9) . . . . ?
 C33 C32 C36 C35 0.6(5) . . . . ?
 C33 C32 C31 C30 -179.3(4) . . . . ?
 C13 N1 C17 C16 -0.9(5) . . . . ?
 C13 N1 B1 O2A 154.6(3) . . . . ?
 C13 N1 B1 O1A 41.5(4) . . . . ?
 C13 N1 B1 C7A -80.9(4) . . . . ?
 C13 N1 B1 O2B -21.8(7) . . . . ?
 C13 N1 B1 O1B -144.5(6) . . . . ?
 C13 N1 B1 C7B 98.4(10) . . . . ?
 C7A C8A C9A C10A 0.0 . . . . ?
 C8A C7A C12A C11A 0.0 . . . . ?
 C8A C7A B1 O2A -130.5(3) . . . . ?
 C8A C7A B1 O1A -4.2(4) . . . . ?
 C8A C7A B1 N1 110.7(3) . . . . ?
 C8A C9A C10A C11A 0.0 . . . . ?
 C9A C10A C11A C12A 0.0 . . . . ?
 C10A C11A C12A C7A 0.0 . . . . ?
 C12A C7A C8A C9A 0.0 . . . . ?
 C12A C7A B1 O2A 50.0(4) . . . . ?
 C12A C7A B1 O1A 176.3(2) . . . . ?
 C12A C7A B1 N1 -68.8(3) . . . . ?
 C25 C24 C23 C22 178.9(4) . . . . ?
 C23 C24 C25 C26 179.8(4) . . . . ?
 C14 C15 C16 C17 3.7(5) . . . . ?
 C14 C15 C18 C19 171.7(4) . . . . ?
 C37A O3A B2 O4A -20.0(4) . . . . ?
 C37A O3A B2 N2 94.0(3) . . . . ?
 C37A O3A B2 C43A -150.1(3) . . . . ?
 C37A C42A C41A C40A 0.0 . . . . ?
 C42A O4A B2 N2 -93.6(3) . . . . ?
 C42A O4A B2 O3A 20.0(4) . . . . ?
 C42A O4A B2 C43A 149.3(3) . . . . ?
 C42A C37A C38A C39A 0.0 . . . . ?
 C42A C41A C40A C39A 0.0 . . . . ?
 C41A C40A C39A C38A 0.0 . . . . ?
 C40A C39A C38A C37A 0.0 . . . . ?
 C38A C37A C42A O4A -179.3(3) . . . . ?
 C38A C37A C42A C41A 0.0 . . . . ?
 B1 O2A C6A C1A -8.8(3) . . . . ?
 B1 O2A C6A C5A 171.3(2) . . . . ?
 B1 O1A C1A C6A 10.7(3) . . . . ?
 B1 O1A C1A C2A -170.9(2) . . . . ?
 B1 N1 C17 C16 177.3(3) . . . . ?
 B1 N1 C13 C14 -174.9(4) . . . . ?
 B1 C7A C8A C9A -179.5(3) . . . . ?
 B1 C7A C12A C11A 179.5(3) . . . . ?
 B1 O2B C6B C1B -8.4(14) . . . . ?
 B1 O2B C6B C5B 168.0(13) . . . . ?
 B1 O1B C1B C6B 18.1(14) . . . . ?
 B1 O1B C1B C2B -166.3(11) . . . . ?
 B1 C7B C8B C9B -180.0(14) . . . . ?
 B1 C7B C12B C11B 180.0(13) . . . . ?
 C27 C28 C29 C20 -177.7(3) . . . . ?
 C27 C28 C29 C24 2.7(5) . . . . ?
 C27 C28 C30 C31 45.0(5) . . . . ?
 B2 O4A C42A C37A -12.3(3) . . . . ?
 B2 O4A C42A C41A 168.5(3) . . . . ?
 B2 N2 C35 C36 -178.5(3) . . . . ?
 B2 N2 C34 C33 179.8(4) . . . . ?
 B2 O3A C37A C42A 12.4(3) . . . . ?
 B2 O3A C37A C38A -168.5(3) . . . . ?
 B2 C43A C48A C47A 179.4(3) . . . . ?
 B2 O3B C37B C42B 18.7(17) . . . . ?
 B2 O3B C37B C38B -175.2(15) . . . . ?
 B2 C43B C44B C45B 179.2(16) . . . . ?
 B2 C43B C48B C47B -179.2(16) . . . . ?
 C44A C43A C48A C47A 0.0 . . . . ?
 C43A C44A C45A C46A 0.0 . . . . ?
 C43A C48A C47A C46A 0.0 . . . . ?
 C48A C47A C46A C45A 0.0 . . . . ?
 C47A C46A C45A C44A 0.0 . . . . ?
 C45A C44A C43A B2 -179.4(3) . . . . ?
 C45A C44A C43A C48A 0.0 . . . . ?
 O2B B1 O1B C1B -23.9(14) . . . . ?
 O2B B1 C7B C8B 37.5(13) . . . . ?
 O2B B1 C7B C12B -142.4(12) . . . . ?
 O2B C6B C5B C4B -176.0(19) . . . . ?
 O1B B1 O2B C6B 20.9(14) . . . . ?
 O1B B1 C7B C8B 165.0(10) . . . . ?
 O1B B1 C7B C12B -14.9(14) . . . . ?
 O1B C1B C6B O2B -7.2(16) . . . . ?
 O1B C1B C6B C5B 175.9(18) . . . . ?
 O1B C1B C2B C3B -175(2) . . . . ?
 C1B C6B C5B C4B 0.0 . . . . ?
 C6B C1B C2B C3B 0.0 . . . . ?
 C6B C5B C4B C3B 0.0 . . . . ?
 C5B C4B C3B C2B 0.0 . . . . ?
 C4B C3B C2B C1B 0.0 . . . . ?
 C2B C1B C6B O2B 176.9(15) . . . . ?
 C2B C1B C6B C5B 0.0 . . . . ?
 C7B B1 O2B C6B 148.0(12) . . . . ?
 C7B B1 O1B C1B -150.5(11) . . . . ?
 C7B C8B C9B C10B 0.0 . . . . ?
 C8B C7B C12B C11B 0.0 . . . . ?
 C8B C9B C10B C11B 0.0 . . . . ?
 C9B C10B C11B C12B 0.0 . . . . ?
 C10B C11B C12B C7B 0.0 . . . . ?
 C12B C7B C8B C9B 0.0 . . . . ?
 O3B B2 O4B C42B 20.7(19) . . . . ?
 O3B B2 C43B C44B -20.6(16) . . . . ?
 O3B B2 C43B C48B 158.5(13) . . . . ?
 O3B C37B C38B C39B -165(2) . . . . ?
 C42B C37B C38B C39B 0.0 . . . . ?
 C37B C42B C41B C40B 0.0 . . . . ?
 C37B C42B O4B B2 -7(2) . . . . ?
 C37B C38B C39B C40B 0.0 . . . . ?
 C38B C39B C40B C41B 0.0 . . . . ?
 C39B C40B C41B C42B 0.0 . . . . ?
 C41B C42B C37B O3B 167(2) . . . . ?
 C41B C42B C37B C38B 0.0 . . . . ?
 C41B C42B O4B B2 177.4(15) . . . . ?
 O4B B2 O3B C37B -25.2(18) . . . . ?
 O4B B2 C43B C44B -153.4(13) . . . . ?
 O4B B2 C43B C48B 25.8(16) . . . . ?
 O4B C42B C37B O3B -8(2) . . . . ?
 O4B C42B C37B C38B -176(2) . . . . ?
 O4B C42B C41B C40B 175(2) . . . . ?
 C43B B2 O3B C37B -156.6(14) . . . . ?
 C43B B2 O4B C42B 152.4(15) . . . . ?
 C43B C44B C45B C46B 0.0 . . . . ?
 C44B C43B C48B C47B 0.0 . . . . ?
 C44B C45B C46B C47B 0.0 . . . . ?
 C45B C46B C47B C48B 0.0 . . . . ?
 C46B C47B C48B C43B 0.0 . . . . ?
 C48B C43B C44B C45B 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT260_mcg2267
;
PROBLEM: Large Average Ueq of Residue Including      Cl1B      0.313 Check   
RESPONSE: This is caused by the large amount of disorder present within 
the interstitial methylene chloride solvent molecule.
;
# end Validation Reply Form

data_cu_mcg23_139_0m
_publcif_datablock.id '{62d78666-b38e-4345-ba0a-4852c6a9202d}'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{62d78666-b38e-4345-ba0a-4852c6a9202d}' y y y

_audit_creation_date               2023-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'








loop_
  _audit_author_name
  _audit_author_address
 'Christopher J. Hartwick'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;
 'Eric W. Reinheimer'
;
Rigaku Americas Corporation
9009 New Trails Dr.
The Woodlands, TX 77381
USA
;
 'Leonard R. MacGillivray'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;

_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H36 B2 N2 O4, C7 H8'
_chemical_formula_sum              'C55 H44 B2 N2 O4'
_chemical_formula_weight           817.53
_chemical_melting_point            ?
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'
 'B' 'B' 0.0090 0.0039 '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        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.1490(12)
_cell_length_b                     21.651(2)
_cell_length_c                     15.2429(17)
_cell_angle_alpha                  90
_cell_angle_beta                   102.590(6)
_cell_angle_gamma                  90
_cell_volume                       4235.2(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9866
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        72.05
_cell_measurement_theta_min        4.002
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.625
_exptl_absorpt_correction_T_max    0.7536
_exptl_absorpt_correction_T_min    0.6281
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.8335.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              gold
_exptl_crystal_density_diffrn      1.282
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block-like
_exptl_crystal_F_000               1716
_exptl_crystal_size_max            0.209
_exptl_crystal_size_mid            0.180
_exptl_crystal_size_min            0.167
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0630
_diffrn_reflns_av_unetI/netI       0.0373
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              73408
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          67.068
_diffrn_reflns_theta_max           67.068
_diffrn_reflns_theta_min           3.605
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'phi- and omega-scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'Cu microfocused source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6013
_reflns_number_total               7496
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_data_collection         'APEXIII (Bruker AXS, Inc.)'
_computing_data_reduction          'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.533
_refine_diff_density_min           -0.421
_refine_diff_density_rms           0.052
_refine_ls_extinction_coef         0.0011(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       753
_refine_ls_number_reflns           7496
_refine_ls_number_restraints       613
_refine_ls_R_factor_all            0.0969
_refine_ls_R_factor_gt             0.0825
_refine_ls_restrained_S_all        1.007
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1233P)²+4.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2235
_refine_ls_wR_factor_ref           0.2384
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-B1A \\sim N1-B1B
 with sigma of 0.02
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.02
 O2A-B1A \\sim O2B-B1B
 with sigma of 0.02
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 O1A-B1A \\sim O1B-B1B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C6A-C1A \\sim C6B-C1B
 with sigma of 0.02
 C7A-C12A \\sim C7B-C8B
 with sigma of 0.02
 C7A-B1A \\sim C7B-B1B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C12B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C9B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C11B
 with sigma of 0.02
 C12A-C11A \\sim C8B-C9B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 C9A-C8A \\sim C11B-C12B
 with sigma of 0.02
 N1-O2A \\sim N1-O2B
 with sigma of 0.04
 N1-O1A \\sim N1-O1B
 with sigma of 0.04
 N1-C7A \\sim N1-C7B
 with sigma of 0.04
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.04
 O2A-C5A \\sim O2B-C5B
 with sigma of 0.04
 O2A-C1A \\sim O2B-C1B
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 O1A-C7A \\sim O1B-C7B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 C6A-B1A \\sim C6B-B1B
 with sigma of 0.04
 C6A-C2A \\sim C6B-C2B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C7A-C11A \\sim C7B-C9B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C11B
 with sigma of 0.04
 C5A-C1A \\sim C5B-C1B
 with sigma of 0.04
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C10A-C12A \\sim C10B-C8B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C12B
 with sigma of 0.04
 C12A-B1A \\sim C8B-B1B
 with sigma of 0.04
 C12A-C8A \\sim C8B-C12B
 with sigma of 0.04
 C1A-B1A \\sim C1B-B1B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 B1A-C8A \\sim B1B-C12B
 with sigma of 0.04
 C11A-C9A \\sim C9B-C11B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 N2-B2A \\sim N2-B2B
 with sigma of 0.02
 O4A-C42A \\sim O4B-C42B
 with sigma of 0.02
 O4A-B2A \\sim O4B-B2B
 with sigma of 0.02
 O3A-C37A \\sim O3B-C37B
 with sigma of 0.02
 O3A-B2A \\sim O3B-B2B
 with sigma of 0.02
 C42A-C41A \\sim C42B-C41B
 with sigma of 0.02
 C42A-C37A \\sim C42B-C37B
 with sigma of 0.02
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.02
 C37A-C38A \\sim C37B-C38B
 with sigma of 0.02
 C40A-C39A \\sim C40B-C39B
 with sigma of 0.02
 B2A-C43A \\sim B2B-C43B
 with sigma of 0.02
 C48A-C43A \\sim C48B-C43B
 with sigma of 0.02
 C48A-C47A \\sim C48B-C47B
 with sigma of 0.02
 C39A-C38A \\sim C39B-C38B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C47A-C46A \\sim C47B-C46B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 C46A-C45A \\sim C46B-C45B
 with sigma of 0.02
 N2-O4A \\sim N2-O4B
 with sigma of 0.04
 N2-O3A \\sim N2-O3B
 with sigma of 0.04
 N2-C43A \\sim N2-C43B
 with sigma of 0.04
 O4A-O3A \\sim O4B-O3B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 O4A-C37A \\sim O4B-C37B
 with sigma of 0.04
 O4A-C43A \\sim O4B-C43B
 with sigma of 0.04
 O3A-C42A \\sim O3B-C42B
 with sigma of 0.04
 O3A-C38A \\sim O3B-C38B
 with sigma of 0.04
 O3A-C43A \\sim O3B-C43B
 with sigma of 0.04
 C42A-C40A \\sim C42B-C40B
 with sigma of 0.04
 C42A-B2A \\sim C42B-B2B
 with sigma of 0.04
 C42A-C38A \\sim C42B-C38B
 with sigma of 0.04
 C41A-C37A \\sim C41B-C37B
 with sigma of 0.04
 C41A-C39A \\sim C41B-C39B
 with sigma of 0.04
 C37A-B2A \\sim C37B-B2B
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C40A-C38A \\sim C40B-C38B
 with sigma of 0.04
 B2A-C48A \\sim B2B-C48B
 with sigma of 0.04
 B2A-C44A \\sim B2B-C44B
 with sigma of 0.04
 C48A-C44A \\sim C48B-C44B
 with sigma of 0.04
 C48A-C46A \\sim C48B-C46B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 C47A-C45A \\sim C47B-C45B
 with sigma of 0.04
 C44A-C46A \\sim C44B-C46B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C55B) = Uanis(C51B)
Uanis(C54B) = Uanis(C52B)
Uanis(C53B) = Uanis(C50B)
Uanis(C55B) = Uanis(C54B)
Uanis(C55B) = Uanis(C49B)
Uanis(C52B) = Uanis(C53B)
4. Rigid body (RIGU) restrains
 O2A, C7A, C9A, O1A, C11A, C6A, B1A, C1A, C12A, C2A, C10A, C3A, C8A, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1B, O1B, C10B, O2B, C8B, C6B, C12B, C1B, C7B, C2B, C9B, C3B, C11B, C4B, C5B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1B, O3B, C43B, O2B, C38B, C6B, C45B, C1B, C42B, C2B, C40B, C3B, C47B, C4B,
 B2B, C5B, O4B, O1B, C37B, C7B, C39B, C8B, C41B, C9B, C48B, C10B, C46B, C11B,
 C44B, C12B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2A, C7A, C48A, O1A, C9A, O4A, C44A, O3A, C11A, C42A, B2A, C37A, C46A, C38A,
 C5A, C39A, C12A, C40A, C10A, C41A, C8A, C6A, C43A, C1A, C47A, C2A, C45A, C3A,
 B1A, C4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C49B, C50B, C55B, C51B, C54B, C52B, C53B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(B1B)=Sof(O2B)=Sof(C6B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(O1B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=
 1-FVAR(1)
 Sof(O2A)=Sof(O1A)=Sof(C6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=
 Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(B1A)=
 FVAR(1)
 Sof(B2B)=Sof(O3B)=Sof(O4B)=Sof(C42B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C43B)=Sof(C48B)=
 Sof(H48B)=Sof(C47B)=Sof(H47B)=Sof(C46B)=Sof(H46B)=Sof(C45B)=Sof(H45B)=
 Sof(C44B)=Sof(H44B)=1-FVAR(2)
 Sof(O4A)=Sof(O3A)=Sof(C42A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(B2A)=Sof(C43A)=Sof(C48A)=Sof(H48A)=
 Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=
 Sof(H44A)=FVAR(2)
 Fixed Sof: C50A(0.85) C51A(0.85) H51A(0.85) C52A(0.85) H52A(0.85) C53A(0.85)
 H53A(0.85) C54A(0.85) H54A(0.85) C55A(0.85) H55A(0.85) C49A(0.85) H49A(0.85)
 H49B(0.85) H49C(0.85) C49B(0.15) H49D(0.15) H49E(0.15) H49F(0.15) C50B(0.15)
 C55B(0.15) H55B(0.15) C54B(0.15) H54B(0.15) C53B(0.15) H53B(0.15) C52B(0.15)
 H52B(0.15) C51B(0.15) H51B(0.15)
6.a Free rotating group:
 C49B(C50B,C55B,C54B,C53B,C52B,C51B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C35(H35), C36(H36), C30(H30), C38A(H38A), C39A(H39A),
 C40A(H40A), C41A(H41A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C27(H27),
 C13(H13), C34(H34), C31(H31), C33(H33), C19(H19), C14(H14), C12A(H12A),
 C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C21(H21), C18(H18), C23(H23),
 C26(H26), C22(H22), C48A(H48A), C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A),
  C25(H25), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A),
 C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C8B(H8B), C9B(H9B), C10B(H10B),
 C11B(H11B), C12B(H12B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B),
 C48B(H48B), C47B(H47B), C46B(H46B), C45B(H45B), C44B(H44B), C55B(H55B),
 C54B(H54B), C53B(H53B), C52B(H52B), C51B(H51B)
6.c Fitted hexagon refined as free rotating group:
 C42A(C37A,C38A,C39A,C40A,C41A), C6A(C1A,C2A,C3A,C4A,C5A), C7A(C12A,C11A,C10A,
 C9A,C8A), C43A(C48A,C47A,C46A,C45A,C44A), C50A(C51A,C52A,C53A,C54A,C55A),
 C6B(C1B,C2B,C3B,C4B,C5B), C7B(C8B,C9B,C10B,C11B,C12B), C42B(C37B,C38B,C39B,
 C40B,C41B), C43B(C48B,C47B,C46B,C45B,C44B)
6.d Idealised Me refined as rotating group:
 C49A(H49A,H49B,H49C), C49B(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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
 N2 N 0.28110(18) 0.22792(10) 0.63102(14) 0.0425(5) Uani 1 1 d D . . . .
 N1 N 0.73815(18) 0.23225(10) 0.64484(14) 0.0439(6) Uani 1 1 d D . . . .
 O2A O 0.68155(18) 0.31102(11) 0.74513(15) 0.0458(6) Uani 0.811(3) 1 d D U P A
 1
 O1A O 0.81590(19) 0.33617(11) 0.67027(16) 0.0513(6) Uani 0.811(3) 1 d D U P A
 1
 O4A O 0.39592(18) 0.29545(11) 0.74590(15) 0.0377(6) Uani 0.704(3) 1 d D U P B
 1
 O3A O 0.24758(19) 0.24782(12) 0.77983(16) 0.0426(6) Uani 0.704(3) 1 d D U P B
 1
 C16 C 0.6252(3) 0.14896(13) 0.58596(18) 0.0522(7) Uani 1 1 d . . . . .
 H16 H 0.5690 0.1227 0.5914 0.063 Uiso 1 1 calc R U . . .
 C17 C 0.6573(2) 0.19467(13) 0.64814(18) 0.0486(7) Uani 1 1 d . . . . .
 H17 H 0.6213 0.2000 0.6953 0.058 Uiso 1 1 calc R U . . .
 C35 C 0.3573(2) 0.22412(13) 0.58505(18) 0.0482(7) Uani 1 1 d . . . . .
 H35 H 0.4133 0.2528 0.5980 0.058 Uiso 1 1 calc R U . . .
 C32 C 0.2782(3) 0.13591(13) 0.50168(19) 0.0535(8) Uani 1 1 d . . . . .
 C15 C 0.6748(3) 0.14114(13) 0.51490(19) 0.0514(7) Uani 1 1 d . . . . .
 C36 C 0.3570(3) 0.18017(13) 0.51998(19) 0.0546(8) Uani 1 1 d . . . . .
 H36 H 0.4108 0.1799 0.4873 0.066 Uiso 1 1 calc R U . . .
 C30 C 0.3451(3) 0.07723(13) 0.38517(18) 0.0595(9) Uani 1 1 d . . . . .
 H30 H 0.3952 0.1087 0.3844 0.071 Uiso 1 1 calc R U . . .
 C42A C 0.4225(3) 0.25788(11) 0.81743(15) 0.0361(7) Uani 0.704(3) 1 d DG U P B
 1
 C37A C 0.33576(16) 0.22823(15) 0.83591(17) 0.0384(8) Uani 0.704(3) 1 d DG U P B
 1
 C38A C 0.3474(2) 0.18697(13) 0.9073(2) 0.0423(9) Uani 0.704(3) 1 d DG U P B
 1
 H38A H 0.2881 0.1667 0.9199 0.051 Uiso 0.704(3) 1 calc R U P B 1
 C39A C 0.4458(3) 0.17535(11) 0.96014(15) 0.0439(8) Uani 0.704(3) 1 d DG U P B
 1
 H39A H 0.4538 0.1471 1.0089 0.053 Uiso 0.704(3) 1 calc R U P B 1
 C40A C 0.53254(17) 0.20500(15) 0.94167(18) 0.0439(9) Uani 0.704(3) 1 d DG U P B
 1
 H40A H 0.5998 0.1971 0.9778 0.053 Uiso 0.704(3) 1 calc R U P B 1
 C41A C 0.52089(19) 0.24627(14) 0.8703(2) 0.0406(9) Uani 0.704(3) 1 d DG U P B
 1
 H41A H 0.5802 0.2665 0.8577 0.049 Uiso 0.704(3) 1 calc R U P B 1
 C6A C 0.6550(2) 0.36035(10) 0.69092(16) 0.0456(8) Uani 0.811(3) 1 d DG U P A
 1
 C1A C 0.73338(17) 0.37392(12) 0.6457(2) 0.0499(7) Uani 0.811(3) 1 d DG U P A
 1
 C2A C 0.7221(2) 0.42352(15) 0.5865(2) 0.0645(11) Uani 0.811(3) 1 d DG U P A 1
 H2A H 0.7757 0.4328 0.5556 0.077 Uiso 0.811(3) 1 calc R U P A 1
 C3A C 0.6326(3) 0.45955(13) 0.5725(2) 0.0692(13) Uani 0.811(3) 1 d DG U P A 1
 H3A H 0.6249 0.4934 0.5320 0.083 Uiso 0.811(3) 1 calc R U P A 1
 C4A C 0.55422(19) 0.44599(13) 0.6177(2) 0.0626(9) Uani 0.811(3) 1 d DG U P A
 1
 H4A H 0.4930 0.4706 0.6081 0.075 Uiso 0.811(3) 1 calc R U P A 1
 C5A C 0.56546(19) 0.39639(14) 0.67691(19) 0.0514(8) Uani 0.811(3) 1 d DG U P A
 1
 H5A H 0.5119 0.3871 0.7078 0.062 Uiso 0.811(3) 1 calc R U P A 1
 C28 C 0.3441(3) 0.02282(13) 0.32617(18) 0.0610(9) Uani 1 1 d . . . . .
 C27 C 0.2489(3) 0.00127(15) 0.2798(2) 0.0691(10) Uani 1 1 d . . . . .
 H27 H 0.1869 0.0195 0.2903 0.083 Uiso 1 1 calc R U . . .
 C13 C 0.7884(2) 0.22445(15) 0.5780(2) 0.0552(7) Uani 1 1 d . . . . .
 H13 H 0.8468 0.2499 0.5760 0.066 Uiso 1 1 calc R U . . .
 C20 C 0.5409(3) 0.00889(13) 0.36207(18) 0.0597(9) Uani 1 1 d . . . . .
 C34 C 0.2029(2) 0.18695(14) 0.6128(2) 0.0559(8) Uani 1 1 d . . . . .
 H34 H 0.1483 0.1897 0.6444 0.067 Uiso 1 1 calc R U . . .
 C31 C 0.2785(3) 0.08415(14) 0.4397(2) 0.0590(8) Uani 1 1 d . . . . .
 H31 H 0.2273 0.0530 0.4380 0.071 Uiso 1 1 calc R U . . .
 C33 C 0.1993(3) 0.14074(15) 0.5494(2) 0.0606(8) Uani 1 1 d . . . . .
 H33 H 0.1430 0.1123 0.5383 0.073 Uiso 1 1 calc R U . . .
 C19 C 0.5647(3) 0.05534(13) 0.43526(18) 0.0575(8) Uani 1 1 d . . . . .
 H19 H 0.5229 0.0562 0.4788 0.069 Uiso 1 1 calc R U . . .
 C29 C 0.4384(3) -0.00623(13) 0.31436(18) 0.0577(9) Uani 1 1 d . . . . .
 C14 C 0.7578(3) 0.18070(16) 0.5122(2) 0.0586(8) Uani 1 1 d . . . . .
 H14 H 0.7935 0.1774 0.4645 0.070 Uiso 1 1 calc R U . . .
 C7A C 0.86348(19) 0.25753(12) 0.80311(16) 0.0485(8) Uani 0.811(3) 1 d DG U P A
 1
 C12A C 0.83518(14) 0.21176(13) 0.85712(18) 0.0504(8) Uani 0.811(3) 1 d DG U P A
 1
 H12A H 0.7652 0.1976 0.8461 0.060 Uiso 0.811(3) 1 calc R U P A 1
 C11A C 0.9093(2) 0.18674(14) 0.92727(17) 0.0582(9) Uani 0.811(3) 1 d DG U P A
 1
 H11A H 0.8900 0.1555 0.9642 0.070 Uiso 0.811(3) 1 calc R U P A 1
 C10A C 1.01173(18) 0.20750(18) 0.94339(19) 0.0694(14) Uani 0.811(3) 1 d DG U P A
 1
 H10A H 1.0624 0.1904 0.9913 0.083 Uiso 0.811(3) 1 calc R U P A 1
 C9A C 1.04004(16) 0.25327(19) 0.8894(2) 0.0879(18) Uani 0.811(3) 1 d DG U P A
 1
 H9A H 1.1100 0.2675 0.9004 0.106 Uiso 0.811(3) 1 calc R U P A 1
 C8A C 0.9659(2) 0.27829(15) 0.81924(19) 0.0848(15) Uani 0.811(3) 1 d DG U P A
 1
 H8A H 0.9853 0.3096 0.7823 0.102 Uiso 0.811(3) 1 calc R U P A 1
 C21 C 0.6261(4) -0.02155(15) 0.3428(2) 0.0728(11) Uani 1 1 d . . . . .
 H21 H 0.6941 -0.0107 0.3748 0.087 Uiso 1 1 calc R U . . .
 C18 C 0.6426(3) 0.09592(14) 0.44242(19) 0.0575(8) Uani 1 1 d . . . . .
 H18 H 0.6807 0.0955 0.3962 0.069 Uiso 1 1 calc R U . . .
 C23 C 0.5180(4) -0.08455(14) 0.2320(2) 0.0733(12) Uani 1 1 d . . . . .
 H23 H 0.5104 -0.1166 0.1884 0.088 Uiso 1 1 calc R U . . .
 C24 C 0.4282(3) -0.05498(13) 0.24837(19) 0.0649(10) Uani 1 1 d . . . . .
 B2A B 0.2844(8) 0.2824(4) 0.7093(5) 0.0379(10) Uani 0.704(3) 1 d D U P B 1
 C26 C 0.2417(4) -0.04745(16) 0.2171(2) 0.0745(11) Uani 1 1 d . . . . .
 H26 H 0.1754 -0.0620 0.1862 0.089 Uiso 1 1 calc R U . . .
 C22 C 0.6143(4) -0.06832(15) 0.2768(2) 0.0760(12) Uani 1 1 d . . . . .
 H22 H 0.6738 -0.0882 0.2640 0.091 Uiso 1 1 calc R U . . .
 C43A C 0.2153(2) 0.33920(12) 0.66432(19) 0.0419(8) Uani 0.704(3) 1 d DG U P B
 1
 C48A C 0.25005(18) 0.37808(15) 0.6044(2) 0.0461(9) Uani 0.704(3) 1 d DG U P B
 1
 H48A H 0.3163 0.3714 0.5907 0.055 Uiso 0.704(3) 1 calc R U P B 1
 C47A C 0.1879(3) 0.42678(13) 0.5646(2) 0.0561(10) Uani 0.704(3) 1 d DG U P B
 1
 H47A H 0.2116 0.4534 0.5237 0.067 Uiso 0.704(3) 1 calc R U P B 1
 C46A C 0.0910(3) 0.43660(15) 0.5847(3) 0.0678(14) Uani 0.704(3) 1 d DG U P B
 1
 H46A H 0.0485 0.4699 0.5575 0.081 Uiso 0.704(3) 1 calc R U P B 1
 C45A C 0.0563(2) 0.3977(2) 0.6446(3) 0.086(2) Uani 0.704(3) 1 d DG U P B 1
 H45A H -0.0100 0.4044 0.6583 0.103 Uiso 0.704(3) 1 calc R U P B 1
 C44A C 0.1184(3) 0.34901(15) 0.6844(2) 0.0705(15) Uani 0.704(3) 1 d DG U P B
 1
 H44A H 0.0947 0.3224 0.7253 0.085 Uiso 0.704(3) 1 calc R U P B 1
 C25 C 0.3295(4) -0.07327(15) 0.2011(2) 0.0727(12) Uani 1 1 d . . . . .
 H25 H 0.3240 -0.1046 0.1566 0.087 Uiso 1 1 calc R U . . .
 B1A B 0.7773(5) 0.2867(3) 0.7213(4) 0.0444(8) Uani 0.811(3) 1 d D U P A 1
 C50A C 0.0652(3) -0.00672(19) 0.6658(4) 0.0957(19) Uani 0.85 1 d G . P C 3
 C51A C 0.1223(4) 0.0159(3) 0.7470(3) 0.160(4) Uani 0.85 1 d G . P C 3
 H51A H 0.1785 -0.0075 0.7808 0.192 Uiso 0.85 1 calc R U P C 3
 C52A C 0.0972(6) 0.0728(3) 0.7788(3) 0.154(4) Uani 0.85 1 d G . P C 3
 H52A H 0.1363 0.0883 0.8343 0.185 Uiso 0.85 1 calc R U P C 3
 C53A C 0.0150(6) 0.1071(2) 0.7294(5) 0.184(5) Uani 0.85 1 d G . P C 3
 H53A H -0.0022 0.1460 0.7511 0.220 Uiso 0.85 1 calc R U P C 3
 C54A C -0.0422(4) 0.0845(3) 0.6482(5) 0.167(4) Uani 0.85 1 d G . P C 3
 H54A H -0.0984 0.1079 0.6144 0.200 Uiso 0.85 1 calc R U P C 3
 C55A C -0.0171(3) 0.0276(3) 0.6164(3) 0.138(3) Uani 0.85 1 d G . P C 3
 H55A H -0.0561 0.0121 0.5609 0.165 Uiso 0.85 1 calc R U P C 3
 C49A C 0.0851(9) -0.0700(3) 0.6336(7) 0.189(5) Uani 0.85 1 d . . P C 3
 H49A H 0.0361 -0.0993 0.6506 0.284 Uiso 0.85 1 calc R U P C 3
 H49B H 0.1566 -0.0825 0.6610 0.284 Uiso 0.85 1 calc R U P C 3
 H49C H 0.0758 -0.0695 0.5680 0.284 Uiso 0.85 1 calc R U P C 3
 B1B B 0.7721(17) 0.2902(8) 0.7162(12) 0.042(2) Uani 0.189(3) 1 d D U P A 2
 O2B O 0.8875(6) 0.2937(4) 0.7381(6) 0.042(2) Uani 0.189(3) 1 d D U P A 2
 C6B C 0.9202(8) 0.2591(5) 0.8125(6) 0.044(3) Uani 0.189(3) 1 d DG U P A 2
 C1B C 0.8328(6) 0.2409(5) 0.8434(7) 0.043(3) Uani 0.189(3) 1 d DG U P A 2
 C2B C 0.8441(7) 0.2042(5) 0.9197(7) 0.048(3) Uani 0.189(3) 1 d DG U P A 2
 H2B H 0.7844 0.1918 0.9408 0.058 Uiso 0.189(3) 1 calc R U P A 2
 C3B C 0.9427(8) 0.1856(5) 0.9651(7) 0.053(4) Uani 0.189(3) 1 d DG U P A 2
 H3B H 0.9504 0.1605 1.0173 0.063 Uiso 0.189(3) 1 calc R U P A 2
 C4B C 1.0301(6) 0.2038(6) 0.9343(7) 0.048(4) Uani 0.189(3) 1 d DG U P A 2
 H4B H 1.0975 0.1911 0.9653 0.058 Uiso 0.189(3) 1 calc R U P A 2
 C5B C 1.0189(6) 0.2405(5) 0.8580(7) 0.043(3) Uani 0.189(3) 1 d DG U P A 2
 H5B H 1.0786 0.2530 0.8369 0.052 Uiso 0.189(3) 1 calc R U P A 2
 O1B O 0.7416(6) 0.2645(4) 0.7960(6) 0.044(2) Uani 0.189(3) 1 d D U P A 2
 C7B C 0.7081(8) 0.3503(4) 0.6693(7) 0.041(3) Uani 0.189(3) 1 d DG U P A 2
 C8B C 0.7470(7) 0.3816(5) 0.6040(8) 0.046(3) Uani 0.189(3) 1 d DG U P A 2
 H8B H 0.8080 0.3671 0.5869 0.055 Uiso 0.189(3) 1 calc R U P A 2
 C9B C 0.6967(9) 0.4342(5) 0.5639(7) 0.044(3) Uani 0.189(3) 1 d DG U P A 2
 H9B H 0.7233 0.4556 0.5193 0.052 Uiso 0.189(3) 1 calc R U P A 2
 C10B C 0.6074(9) 0.4555(4) 0.5890(7) 0.045(3) Uani 0.189(3) 1 d DG U P A 2
 H10B H 0.5730 0.4914 0.5615 0.054 Uiso 0.189(3) 1 calc R U P A 2
 C11B C 0.5685(7) 0.4242(5) 0.6542(7) 0.045(3) Uani 0.189(3) 1 d DG U P A 2
 H11B H 0.5075 0.4388 0.6713 0.053 Uiso 0.189(3) 1 calc R U P A 2
 C12B C 0.6188(9) 0.3716(5) 0.6944(6) 0.039(3) Uani 0.189(3) 1 d DG U P A 2
 H12B H 0.5922 0.3502 0.7389 0.047 Uiso 0.189(3) 1 calc R U P A 2
 B2B B 0.2907(16) 0.2787(7) 0.7158(10) 0.0340(18) Uani 0.296(3) 1 d D U P B 2
 O3B O 0.3335(4) 0.3334(2) 0.6779(3) 0.0329(12) Uani 0.296(3) 1 d D U P B 2
 O4B O 0.1841(4) 0.2972(3) 0.7232(4) 0.0401(14) Uani 0.296(3) 1 d D U P B 2
 C42B C 0.1627(5) 0.3475(3) 0.6717(4) 0.0385(18) Uani 0.296(3) 1 d DG U P B 2
 C37B C 0.2494(4) 0.3679(3) 0.6418(5) 0.0325(15) Uani 0.296(3) 1 d DG U P B 2
 C38B C 0.2414(4) 0.4188(3) 0.5850(4) 0.0396(18) Uani 0.296(3) 1 d DG U P B 2
 H38B H 0.3007 0.4328 0.5646 0.047 Uiso 0.296(3) 1 calc R U P B 2
 C39B C 0.1466(5) 0.4492(3) 0.5582(5) 0.047(2) Uani 0.296(3) 1 d DG U P B 2
 H39B H 0.1412 0.4840 0.5194 0.056 Uiso 0.296(3) 1 calc R U P B 2
 C40B C 0.0599(4) 0.4288(4) 0.5881(7) 0.066(4) Uani 0.296(3) 1 d DG U P B 2
 H40B H -0.0049 0.4496 0.5698 0.079 Uiso 0.296(3) 1 calc R U P B 2
 C41B C 0.0679(4) 0.3779(4) 0.6449(6) 0.053(3) Uani 0.296(3) 1 d DG U P B 2
 H41B H 0.0086 0.3640 0.6653 0.064 Uiso 0.296(3) 1 calc R U P B 2
 C43B C 0.3636(5) 0.2464(3) 0.8026(3) 0.0336(15) Uani 0.296(3) 1 d DG U P B 2
 C48B C 0.3234(3) 0.2020(3) 0.8515(5) 0.0357(17) Uani 0.296(3) 1 d DG U P B 2
 H48B H 0.2517 0.1912 0.8351 0.043 Uiso 0.296(3) 1 calc R U P B 2
 C47B C 0.3880(6) 0.1735(3) 0.9245(5) 0.0415(19) Uani 0.296(3) 1 d DG U P B 2
 H47B H 0.3606 0.1431 0.9580 0.050 Uiso 0.296(3) 1 calc R U P B 2
 C46B C 0.4929(6) 0.1893(3) 0.9486(4) 0.0401(19) Uani 0.296(3) 1 d DG U P B 2
 H46B H 0.5371 0.1697 0.9985 0.048 Uiso 0.296(3) 1 calc R U P B 2
 C45B C 0.5331(3) 0.2337(4) 0.8997(5) 0.044(2) Uani 0.296(3) 1 d DG U P B 2
 H45B H 0.6048 0.2445 0.9161 0.053 Uiso 0.296(3) 1 calc R U P B 2
 C44B C 0.4685(6) 0.2622(3) 0.8266(4) 0.0326(17) Uani 0.296(3) 1 d DG U P B 2
 H44B H 0.4960 0.2926 0.7932 0.039 Uiso 0.296(3) 1 calc R U P B 2
 C49B C -0.069(2) 0.1082(19) 0.781(2) 0.166(9) Uani 0.15 1 d G U P D 4
 H49D H -0.1291 0.0818 0.7830 0.249 Uiso 0.15 1 calc R U P D 4
 H49E H -0.0934 0.1488 0.7573 0.249 Uiso 0.15 1 calc R U P D 4
 H49F H -0.0267 0.1130 0.8425 0.249 Uiso 0.15 1 calc R U P D 4
 C50B C -0.0044(14) 0.0792(13) 0.7228(18) 0.163(9) Uani 0.15 1 d G U P D 4
 C55B C 0.0381(19) 0.0205(14) 0.742(2) 0.166(9) Uani 0.15 1 d G U P D 4
 H55B H 0.0247 -0.0017 0.7916 0.199 Uiso 0.15 1 calc R U P D 4
 C54B C 0.100(2) -0.0059(13) 0.689(3) 0.166(9) Uani 0.15 1 d G U P D 4
 H54B H 0.1283 -0.0460 0.7027 0.199 Uiso 0.15 1 calc R U P D 4
 C53B C 0.1200(18) 0.0259(17) 0.615(2) 0.163(9) Uani 0.15 1 d G U P D 4
 H53B H 0.1623 0.0079 0.5791 0.196 Uiso 0.15 1 calc R U P D 4
 C52B C 0.078(2) 0.0843(17) 0.596(2) 0.163(9) Uani 0.15 1 d G U P D 4
 H52B H 0.0912 0.1064 0.5455 0.196 Uiso 0.15 1 calc R U P D 4
 C51B C 0.0162(18) 0.1105(13) 0.649(2) 0.166(9) Uani 0.15 1 d G U P D 4
 H51B H -0.0124 0.1505 0.6346 0.199 Uiso 0.15 1 calc R U P D 4


_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
 N2 C35 1.345(4) . ?
 N2 C34 1.340(4) . ?
 N2 B2A 1.671(6) . ?
 N2 B2B 1.680(13) . ?
 N1 C17 1.348(4) . ?
 N1 C13 1.341(4) . ?
 N1 B1A 1.659(5) . ?
 N1 B1B 1.656(16) . ?
 O2A C6A 1.349(3) . ?
 O2A B1A 1.481(7) . ?
 O1A C1A 1.345(3) . ?
 O1A B1A 1.477(7) . ?
 O4A C42A 1.344(3) . ?
 O4A B2A 1.478(11) . ?
 O3A C37A 1.350(3) . ?
 O3A B2A 1.476(11) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.372(4) . ?
 C16 C15 1.392(4) . ?
 C17 H17 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.374(4) . ?
 C32 C36 1.394(5) . ?
 C32 C31 1.467(4) . ?
 C32 C33 1.395(5) . ?
 C15 C14 1.395(5) . ?
 C15 C18 1.468(4) . ?
 C36 H36 0.9500 . ?
 C30 H30 0.9500 . ?
 C30 C28 1.480(4) . ?
 C30 C31 1.340(5) . ?
 C42A C37A 1.3900 . ?
 C42A C41A 1.3900 . ?
 C37A C38A 1.3900 . ?
 C38A H38A 0.9500 . ?
 C38A C39A 1.3900 . ?
 C39A H39A 0.9500 . ?
 C39A C40A 1.3900 . ?
 C40A H40A 0.9500 . ?
 C40A C41A 1.3900 . ?
 C41A H41A 0.9500 . ?
 C6A C1A 1.3900 . ?
 C6A C5A 1.3900 . ?
 C1A C2A 1.3900 . ?
 C2A H2A 0.9500 . ?
 C2A C3A 1.3900 . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.3900 . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.3900 . ?
 C5A H5A 0.9500 . ?
 C28 C27 1.378(5) . ?
 C28 C29 1.436(5) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.413(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.374(4) . ?
 C20 C19 1.484(4) . ?
 C20 C29 1.423(5) . ?
 C20 C21 1.385(5) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.385(4) . ?
 C31 H31 0.9500 . ?
 C33 H33 0.9500 . ?
 C19 H19 0.9500 . ?
 C19 C18 1.335(5) . ?
 C29 C24 1.444(4) . ?
 C14 H14 0.9500 . ?
 C7A C12A 1.3900 . ?
 C7A C8A 1.3900 . ?
 C7A B1A 1.619(7) . ?
 C12A H12A 0.9500 . ?
 C12A C11A 1.3900 . ?
 C11A H11A 0.9500 . ?
 C11A C10A 1.3900 . ?
 C10A H10A 0.9500 . ?
 C10A C9A 1.3900 . ?
 C9A H9A 0.9500 . ?
 C9A C8A 1.3900 . ?
 C8A H8A 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.412(4) . ?
 C18 H18 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C24 1.413(6) . ?
 C23 C22 1.347(6) . ?
 C24 C25 1.397(6) . ?
 B2A C43A 1.593(8) . ?
 C26 H26 0.9500 . ?
 C26 C25 1.352(6) . ?
 C22 H22 0.9500 . ?
 C43A C48A 1.3900 . ?
 C43A C44A 1.3900 . ?
 C48A H48A 0.9500 . ?
 C48A C47A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C46A 1.3900 . ?
 C46A H46A 0.9500 . ?
 C46A C45A 1.3900 . ?
 C45A H45A 0.9500 . ?
 C45A C44A 1.3900 . ?
 C44A H44A 0.9500 . ?
 C25 H25 0.9500 . ?
 C50A C51A 1.3900 . ?
 C50A C55A 1.3900 . ?
 C50A C49A 1.497(10) . ?
 C51A H51A 0.9500 . ?
 C51A C52A 1.3900 . ?
 C52A H52A 0.9500 . ?
 C52A C53A 1.3900 . ?
 C53A H53A 0.9500 . ?
 C53A C54A 1.3900 . ?
 C54A H54A 0.9500 . ?
 C54A C55A 1.3900 . ?
 C55A H55A 0.9500 . ?
 C49A H49A 0.9800 . ?
 C49A H49B 0.9800 . ?
 C49A H49C 0.9800 . ?
 B1B O2B 1.48(2) . ?
 B1B O1B 1.47(2) . ?
 B1B C7B 1.629(17) . ?
 O2B C6B 1.350(9) . ?
 C6B C1B 1.3900 . ?
 C6B C5B 1.3900 . ?
 C1B C2B 1.3900 . ?
 C1B O1B 1.358(9) . ?
 C2B H2B 0.9500 . ?
 C2B C3B 1.3900 . ?
 C3B H3B 0.9500 . ?
 C3B C4B 1.3900 . ?
 C4B H4B 0.9500 . ?
 C4B C5B 1.3900 . ?
 C5B H5B 0.9500 . ?
 C7B C8B 1.3900 . ?
 C7B C12B 1.3900 . ?
 C8B H8B 0.9500 . ?
 C8B C9B 1.3900 . ?
 C9B H9B 0.9500 . ?
 C9B C10B 1.3900 . ?
 C10B H10B 0.9500 . ?
 C10B C11B 1.3900 . ?
 C11B H11B 0.9500 . ?
 C11B C12B 1.3900 . ?
 C12B H12B 0.9500 . ?
 B2B O3B 1.48(2) . ?
 B2B O4B 1.49(2) . ?
 B2B C43B 1.613(15) . ?
 O3B C37B 1.349(6) . ?
 O4B C42B 1.337(7) . ?
 C42B C37B 1.3900 . ?
 C42B C41B 1.3900 . ?
 C37B C38B 1.3900 . ?
 C38B H38B 0.9500 . ?
 C38B C39B 1.3900 . ?
 C39B H39B 0.9500 . ?
 C39B C40B 1.3900 . ?
 C40B H40B 0.9500 . ?
 C40B C41B 1.3900 . ?
 C41B H41B 0.9500 . ?
 C43B C48B 1.3900 . ?
 C43B C44B 1.3900 . ?
 C48B H48B 0.9500 . ?
 C48B C47B 1.3900 . ?
 C47B H47B 0.9500 . ?
 C47B C46B 1.3900 . ?
 C46B H46B 0.9500 . ?
 C46B C45B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C44B 1.3900 . ?
 C44B H44B 0.9500 . ?
 C49B H49D 0.9800 . ?
 C49B H49E 0.9800 . ?
 C49B H49F 0.9800 . ?
 C49B C50B 1.4996 . ?
 C50B C55B 1.3919 . ?
 C50B C51B 1.3923 . ?
 C55B H55B 0.9500 . ?
 C55B C54B 1.3870 . ?
 C54B H54B 0.9500 . ?
 C54B C53B 1.3865 . ?
 C53B H53B 0.9500 . ?
 C53B C52B 1.3877 . ?
 C52B H52B 0.9500 . ?
 C52B C51B 1.3864 . ?
 C51B H51B 0.9500 . ?

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
 C35 N2 B2A 120.6(4) . . ?
 C35 N2 B2B 120.1(8) . . ?
 C34 N2 C35 118.5(3) . . ?
 C34 N2 B2A 121.0(5) . . ?
 C34 N2 B2B 121.2(8) . . ?
 C17 N1 B1A 121.9(3) . . ?
 C17 N1 B1B 122.3(8) . . ?
 C13 N1 C17 118.4(2) . . ?
 C13 N1 B1A 119.6(3) . . ?
 C13 N1 B1B 119.2(9) . . ?
 C6A O2A B1A 104.6(3) . . ?
 C1A O1A B1A 103.8(3) . . ?
 C42A O4A B2A 104.6(4) . . ?
 C37A O3A B2A 104.3(4) . . ?
 C17 C16 H16 120.0 . . ?
 C17 C16 C15 119.9(3) . . ?
 C15 C16 H16 120.0 . . ?
 N1 C17 C16 122.4(3) . . ?
 N1 C17 H17 118.8 . . ?
 C16 C17 H17 118.8 . . ?
 N2 C35 H35 118.9 . . ?
 N2 C35 C36 122.2(3) . . ?
 C36 C35 H35 118.9 . . ?
 C36 C32 C31 123.2(3) . . ?
 C36 C32 C33 116.7(3) . . ?
 C33 C32 C31 120.0(3) . . ?
 C16 C15 C14 116.8(3) . . ?
 C16 C15 C18 124.0(3) . . ?
 C14 C15 C18 119.2(3) . . ?
 C35 C36 C32 120.4(3) . . ?
 C35 C36 H36 119.8 . . ?
 C32 C36 H36 119.8 . . ?
 C28 C30 H30 118.5 . . ?
 C31 C30 H30 118.5 . . ?
 C31 C30 C28 123.0(3) . . ?
 O4A C42A C37A 111.4(3) . . ?
 O4A C42A C41A 128.6(3) . . ?
 C37A C42A C41A 120.0 . . ?
 O3A C37A C42A 110.9(3) . . ?
 O3A C37A C38A 129.1(3) . . ?
 C42A C37A C38A 120.0 . . ?
 C37A C38A H38A 120.0 . . ?
 C37A C38A C39A 120.0 . . ?
 C39A C38A H38A 120.0 . . ?
 C38A C39A H39A 120.0 . . ?
 C40A C39A C38A 120.0 . . ?
 C40A C39A H39A 120.0 . . ?
 C39A C40A H40A 120.0 . . ?
 C41A C40A C39A 120.0 . . ?
 C41A C40A H40A 120.0 . . ?
 C42A C41A H41A 120.0 . . ?
 C40A C41A C42A 120.0 . . ?
 C40A C41A H41A 120.0 . . ?
 O2A C6A C1A 110.5(3) . . ?
 O2A C6A C5A 129.5(3) . . ?
 C1A C6A C5A 120.0 . . ?
 O1A C1A C6A 111.9(3) . . ?
 O1A C1A C2A 128.0(3) . . ?
 C6A C1A C2A 120.0 . . ?
 C1A C2A H2A 120.0 . . ?
 C3A C2A C1A 120.0 . . ?
 C3A C2A H2A 120.0 . . ?
 C2A C3A H3A 120.0 . . ?
 C2A C3A C4A 120.0 . . ?
 C4A C3A H3A 120.0 . . ?
 C3A C4A H4A 120.0 . . ?
 C3A C4A C5A 120.0 . . ?
 C5A C4A H4A 120.0 . . ?
 C6A C5A H5A 120.0 . . ?
 C4A C5A C6A 120.0 . . ?
 C4A C5A H5A 120.0 . . ?
 C27 C28 C30 117.9(4) . . ?
 C27 C28 C29 120.0(3) . . ?
 C29 C28 C30 122.1(3) . . ?
 C28 C27 H27 119.4 . . ?
 C28 C27 C26 121.2(4) . . ?
 C26 C27 H27 119.4 . . ?
 N1 C13 H13 119.1 . . ?
 N1 C13 C14 121.8(3) . . ?
 C14 C13 H13 119.1 . . ?
 C29 C20 C19 124.1(3) . . ?
 C21 C20 C19 115.7(3) . . ?
 C21 C20 C29 120.1(3) . . ?
 N2 C34 H34 119.0 . . ?
 N2 C34 C33 122.1(3) . . ?
 C33 C34 H34 119.0 . . ?
 C32 C31 H31 117.3 . . ?
 C30 C31 C32 125.4(3) . . ?
 C30 C31 H31 117.3 . . ?
 C32 C33 H33 119.9 . . ?
 C34 C33 C32 120.1(3) . . ?
 C34 C33 H33 119.9 . . ?
 C20 C19 H19 118.7 . . ?
 C18 C19 C20 122.7(3) . . ?
 C18 C19 H19 118.7 . . ?
 C28 C29 C24 117.1(3) . . ?
 C20 C29 C28 125.6(3) . . ?
 C20 C29 C24 117.3(3) . . ?
 C15 C14 H14 119.7 . . ?
 C13 C14 C15 120.6(3) . . ?
 C13 C14 H14 119.7 . . ?
 C12A C7A C8A 120.0 . . ?
 C12A C7A B1A 120.1(3) . . ?
 C8A C7A B1A 119.9(3) . . ?
 C7A C12A H12A 120.0 . . ?
 C11A C12A C7A 120.0 . . ?
 C11A C12A H12A 120.0 . . ?
 C12A C11A H11A 120.0 . . ?
 C12A C11A C10A 120.0 . . ?
 C10A C11A H11A 120.0 . . ?
 C11A C10A H10A 120.0 . . ?
 C9A C10A C11A 120.0 . . ?
 C9A C10A H10A 120.0 . . ?
 C10A C9A H9A 120.0 . . ?
 C10A C9A C8A 120.0 . . ?
 C8A C9A H9A 120.0 . . ?
 C7A C8A H8A 120.0 . . ?
 C9A C8A C7A 120.0 . . ?
 C9A C8A H8A 120.0 . . ?
 C20 C21 H21 119.2 . . ?
 C20 C21 C22 121.6(4) . . ?
 C22 C21 H21 119.2 . . ?
 C15 C18 H18 116.9 . . ?
 C19 C18 C15 126.2(3) . . ?
 C19 C18 H18 116.9 . . ?
 C24 C23 H23 119.3 . . ?
 C22 C23 H23 119.3 . . ?
 C22 C23 C24 121.4(3) . . ?
 C23 C24 C29 120.0(4) . . ?
 C25 C24 C29 120.1(4) . . ?
 C25 C24 C23 119.9(3) . . ?
 O4A B2A N2 105.9(5) . . ?
 O4A B2A C43A 116.1(6) . . ?
 O3A B2A N2 101.6(5) . . ?
 O3A B2A O4A 106.2(5) . . ?
 O3A B2A C43A 117.3(7) . . ?
 C43A B2A N2 108.3(4) . . ?
 C27 C26 H26 120.1 . . ?
 C25 C26 C27 119.8(4) . . ?
 C25 C26 H26 120.1 . . ?
 C21 C22 H22 120.2 . . ?
 C23 C22 C21 119.6(4) . . ?
 C23 C22 H22 120.2 . . ?
 C48A C43A B2A 120.8(5) . . ?
 C48A C43A C44A 120.0 . . ?
 C44A C43A B2A 119.2(5) . . ?
 C43A C48A H48A 120.0 . . ?
 C47A C48A C43A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C46A C47A C48A 120.0 . . ?
 C46A C47A H47A 120.0 . . ?
 C47A C46A H46A 120.0 . . ?
 C45A C46A C47A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C46A C45A H45A 120.0 . . ?
 C46A C45A C44A 120.0 . . ?
 C44A C45A H45A 120.0 . . ?
 C43A C44A H44A 120.0 . . ?
 C45A C44A C43A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 C24 C25 H25 119.2 . . ?
 C26 C25 C24 121.6(3) . . ?
 C26 C25 H25 119.2 . . ?
 O2A B1A N1 105.9(4) . . ?
 O2A B1A C7A 116.1(4) . . ?
 O1A B1A N1 103.6(4) . . ?
 O1A B1A O2A 106.2(4) . . ?
 O1A B1A C7A 115.2(4) . . ?
 C7A B1A N1 108.8(4) . . ?
 C51A C50A C55A 120.0 . . ?
 C51A C50A C49A 121.0(5) . . ?
 C55A C50A C49A 118.8(5) . . ?
 C50A C51A H51A 120.0 . . ?
 C52A C51A C50A 120.0 . . ?
 C52A C51A H51A 120.0 . . ?
 C51A C52A H52A 120.0 . . ?
 C53A C52A C51A 120.0 . . ?
 C53A C52A H52A 120.0 . . ?
 C52A C53A H53A 120.0 . . ?
 C52A C53A C54A 120.0 . . ?
 C54A C53A H53A 120.0 . . ?
 C53A C54A H54A 120.0 . . ?
 C53A C54A C55A 120.0 . . ?
 C55A C54A H54A 120.0 . . ?
 C50A C55A H55A 120.0 . . ?
 C54A C55A C50A 120.0 . . ?
 C54A C55A H55A 120.0 . . ?
 C50A C49A H49A 109.5 . . ?
 C50A C49A H49B 109.5 . . ?
 C50A C49A H49C 109.5 . . ?
 H49A C49A H49B 109.5 . . ?
 H49A C49A H49C 109.5 . . ?
 H49B C49A H49C 109.5 . . ?
 O2B B1B N1 107.6(12) . . ?
 O2B B1B C7B 117.5(13) . . ?
 O1B B1B N1 100.0(11) . . ?
 O1B B1B O2B 106.5(12) . . ?
 O1B B1B C7B 117.2(14) . . ?
 C7B B1B N1 106.1(10) . . ?
 C6B O2B B1B 106.4(10) . . ?
 O2B C6B C1B 107.9(7) . . ?
 O2B C6B C5B 132.1(8) . . ?
 C1B C6B C5B 120.0 . . ?
 C2B C1B C6B 120.0 . . ?
 O1B C1B C6B 114.4(8) . . ?
 O1B C1B C2B 125.5(8) . . ?
 C1B C2B H2B 120.0 . . ?
 C3B C2B C1B 120.0 . . ?
 C3B C2B H2B 120.0 . . ?
 C2B C3B H3B 120.0 . . ?
 C4B C3B C2B 120.0 . . ?
 C4B C3B H3B 120.0 . . ?
 C3B C4B H4B 120.0 . . ?
 C3B C4B C5B 120.0 . . ?
 C5B C4B H4B 120.0 . . ?
 C6B C5B H5B 120.0 . . ?
 C4B C5B C6B 120.0 . . ?
 C4B C5B H5B 120.0 . . ?
 C1B O1B B1B 102.3(10) . . ?
 C8B C7B B1B 117.9(11) . . ?
 C8B C7B C12B 120.0 . . ?
 C12B C7B B1B 122.1(11) . . ?
 C7B C8B H8B 120.0 . . ?
 C9B C8B C7B 120.0 . . ?
 C9B C8B H8B 120.0 . . ?
 C8B C9B H9B 120.0 . . ?
 C8B C9B C10B 120.0 . . ?
 C10B C9B H9B 120.0 . . ?
 C9B C10B H10B 120.0 . . ?
 C11B C10B C9B 120.0 . . ?
 C11B C10B H10B 120.0 . . ?
 C10B C11B H11B 120.0 . . ?
 C10B C11B C12B 120.0 . . ?
 C12B C11B H11B 120.0 . . ?
 C7B C12B H12B 120.0 . . ?
 C11B C12B C7B 120.0 . . ?
 C11B C12B H12B 120.0 . . ?
 O3B B2B N2 101.2(10) . . ?
 O3B B2B O4B 105.0(10) . . ?
 O3B B2B C43B 117.2(13) . . ?
 O4B B2B N2 108.7(11) . . ?
 O4B B2B C43B 117.2(12) . . ?
 C43B B2B N2 106.2(8) . . ?
 C37B O3B B2B 104.8(8) . . ?
 C42B O4B B2B 104.9(9) . . ?
 O4B C42B C37B 111.6(6) . . ?
 O4B C42B C41B 128.3(6) . . ?
 C37B C42B C41B 120.0 . . ?
 O3B C37B C42B 110.3(6) . . ?
 O3B C37B C38B 129.6(6) . . ?
 C42B C37B C38B 120.0 . . ?
 C37B C38B H38B 120.0 . . ?
 C39B C38B C37B 120.0 . . ?
 C39B C38B H38B 120.0 . . ?
 C38B C39B H39B 120.0 . . ?
 C40B C39B C38B 120.0 . . ?
 C40B C39B H39B 120.0 . . ?
 C39B C40B H40B 120.0 . . ?
 C41B C40B C39B 120.0 . . ?
 C41B C40B H40B 120.0 . . ?
 C42B C41B H41B 120.0 . . ?
 C40B C41B C42B 120.0 . . ?
 C40B C41B H41B 120.0 . . ?
 C48B C43B B2B 120.8(9) . . ?
 C48B C43B C44B 120.0 . . ?
 C44B C43B B2B 119.2(9) . . ?
 C43B C48B H48B 120.0 . . ?
 C47B C48B C43B 120.0 . . ?
 C47B C48B H48B 120.0 . . ?
 C48B C47B H47B 120.0 . . ?
 C48B C47B C46B 120.0 . . ?
 C46B C47B H47B 120.0 . . ?
 C47B C46B H46B 120.0 . . ?
 C45B C46B C47B 120.0 . . ?
 C45B C46B H46B 120.0 . . ?
 C46B C45B H45B 120.0 . . ?
 C44B C45B C46B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C43B C44B H44B 120.0 . . ?
 C45B C44B C43B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 H49D C49B H49E 109.5 . . ?
 H49D C49B H49F 109.5 . . ?
 H49E C49B H49F 109.5 . . ?
 C50B C49B H49D 109.5 . . ?
 C50B C49B H49E 109.5 . . ?
 C50B C49B H49F 109.5 . . ?
 C55B C50B C49B 120.9 . . ?
 C55B C50B C51B 118.2 . . ?
 C51B C50B C49B 120.9 . . ?
 C50B C55B H55B 119.5 . . ?
 C54B C55B C50B 121.1 . . ?
 C54B C55B H55B 119.5 . . ?
 C55B C54B H54B 119.9 . . ?
 C53B C54B C55B 120.2 . . ?
 C53B C54B H54B 119.9 . . ?
 C54B C53B H53B 120.3 . . ?
 C54B C53B C52B 119.4 . . ?
 C52B C53B H53B 120.3 . . ?
 C53B C52B H52B 119.9 . . ?
 C51B C52B C53B 120.1 . . ?
 C51B C52B H52B 119.9 . . ?
 C50B C51B H51B 119.5 . . ?
 C52B C51B C50B 121.1 . . ?
 C52B C51B H51B 119.5 . . ?

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
 N2 C35 C36 C32 -2.5(4) . . . . ?
 N2 C34 C33 C32 -0.4(5) . . . . ?
 N2 B2A C43A C48A -72.8(7) . . . . ?
 N2 B2A C43A C44A 106.1(5) . . . . ?
 N2 B2B O3B C37B 95.0(9) . . . . ?
 N2 B2B O4B C42B -91.8(11) . . . . ?
 N2 B2B C43B C48B -79.1(12) . . . . ?
 N2 B2B C43B C44B 99.1(11) . . . . ?
 N1 C13 C14 C15 -2.3(5) . . . . ?
 N1 B1B O2B C6B -92.3(12) . . . . ?
 N1 B1B O1B C1B 96.4(11) . . . . ?
 N1 B1B C7B C8B -80.4(13) . . . . ?
 N1 B1B C7B C12B 101.4(12) . . . . ?
 O2A C6A C1A O1A -2.4(3) . . . . ?
 O2A C6A C1A C2A -179.6(2) . . . . ?
 O2A C6A C5A C4A 179.6(3) . . . . ?
 O1A C1A C2A C3A -176.8(3) . . . . ?
 O4A C42A C37A O3A -3.3(2) . . . . ?
 O4A C42A C37A C38A 179.5(2) . . . . ?
 O4A C42A C41A C40A -179.4(3) . . . . ?
 O4A B2A C43A C48A 46.1(6) . . . . ?
 O4A B2A C43A C44A -135.0(5) . . . . ?
 O3A C37A C38A C39A -176.6(3) . . . . ?
 O3A B2A C43A C48A 173.1(4) . . . . ?
 O3A B2A C43A C44A -8.0(6) . . . . ?
 C16 C15 C14 C13 0.8(5) . . . . ?
 C16 C15 C18 C19 -2.0(5) . . . . ?
 C17 N1 C13 C14 1.9(4) . . . . ?
 C17 N1 B1A O2A -36.1(5) . . . . ?
 C17 N1 B1A O1A -147.7(3) . . . . ?
 C17 N1 B1A C7A 89.3(5) . . . . ?
 C17 N1 B1B O2B 142.3(9) . . . . ?
 C17 N1 B1B O1B 31.3(13) . . . . ?
 C17 N1 B1B C7B -91.0(12) . . . . ?
 C17 C16 C15 C14 1.2(4) . . . . ?
 C17 C16 C15 C18 -176.5(3) . . . . ?
 C35 N2 C34 C33 0.9(4) . . . . ?
 C35 N2 B2A O4A -29.4(6) . . . . ?
 C35 N2 B2A O3A -140.1(4) . . . . ?
 C35 N2 B2A C43A 95.9(6) . . . . ?
 C35 N2 B2B O3B 40.9(11) . . . . ?
 C35 N2 B2B O4B 151.2(8) . . . . ?
 C35 N2 B2B C43B -82.0(12) . . . . ?
 C15 C16 C17 N1 -1.7(4) . . . . ?
 C36 C32 C31 C30 -9.1(5) . . . . ?
 C36 C32 C33 C34 -1.5(4) . . . . ?
 C30 C28 C27 C26 175.2(3) . . . . ?
 C30 C28 C29 C20 6.1(4) . . . . ?
 C30 C28 C29 C24 -173.9(2) . . . . ?
 C42A O4A B2A N2 -92.8(5) . . . . ?
 C42A O4A B2A O3A 14.7(5) . . . . ?
 C42A O4A B2A C43A 147.0(4) . . . . ?
 C42A C37A C38A C39A 0.0 . . . . ?
 C37A O3A B2A N2 94.0(4) . . . . ?
 C37A O3A B2A O4A -16.5(5) . . . . ?
 C37A O3A B2A C43A -148.2(5) . . . . ?
 C37A C42A C41A C40A 0.0 . . . . ?
 C37A C38A C39A C40A 0.0 . . . . ?
 C38A C39A C40A C41A 0.0 . . . . ?
 C39A C40A C41A C42A 0.0 . . . . ?
 C41A C42A C37A O3A 177.2(2) . . . . ?
 C41A C42A C37A C38A 0.0 . . . . ?
 C6A O2A B1A N1 -93.9(4) . . . . ?
 C6A O2A B1A O1A 15.8(4) . . . . ?
 C6A O2A B1A C7A 145.2(3) . . . . ?
 C6A C1A C2A C3A 0.0 . . . . ?
 C1A O1A B1A N1 94.4(4) . . . . ?
 C1A O1A B1A O2A -17.0(4) . . . . ?
 C1A O1A B1A C7A -147.0(3) . . . . ?
 C1A C6A C5A C4A 0.0 . . . . ?
 C1A C2A C3A C4A 0.0 . . . . ?
 C2A C3A C4A C5A 0.0 . . . . ?
 C3A C4A C5A C6A 0.0 . . . . ?
 C5A C6A C1A O1A 177.3(2) . . . . ?
 C5A C6A C1A C2A 0.0 . . . . ?
 C28 C30 C31 C32 177.8(3) . . . . ?
 C28 C27 C26 C25 -0.7(5) . . . . ?
 C28 C29 C24 C23 178.6(3) . . . . ?
 C28 C29 C24 C25 -1.8(4) . . . . ?
 C27 C28 C29 C20 -175.8(3) . . . . ?
 C27 C28 C29 C24 4.2(4) . . . . ?
 C27 C26 C25 C24 3.1(5) . . . . ?
 C13 N1 C17 C16 0.1(4) . . . . ?
 C13 N1 B1A O2A 144.6(3) . . . . ?
 C13 N1 B1A O1A 33.1(5) . . . . ?
 C13 N1 B1A C7A -89.9(4) . . . . ?
 C13 N1 B1B O2B -41.8(13) . . . . ?
 C13 N1 B1B O1B -152.8(7) . . . . ?
 C13 N1 B1B C7B 84.9(12) . . . . ?
 C20 C19 C18 C15 -176.7(3) . . . . ?
 C20 C29 C24 C23 -1.4(4) . . . . ?
 C20 C29 C24 C25 178.1(3) . . . . ?
 C20 C21 C22 C23 -0.9(5) . . . . ?
 C34 N2 C35 C36 0.6(4) . . . . ?
 C34 N2 B2A O4A 150.4(4) . . . . ?
 C34 N2 B2A O3A 39.6(6) . . . . ?
 C34 N2 B2A C43A -84.4(7) . . . . ?
 C34 N2 B2B O3B -145.0(7) . . . . ?
 C34 N2 B2B O4B -34.7(13) . . . . ?
 C34 N2 B2B C43B 92.1(12) . . . . ?
 C31 C32 C36 C35 -173.8(3) . . . . ?
 C31 C32 C33 C34 175.3(3) . . . . ?
 C31 C30 C28 C27 42.9(4) . . . . ?
 C31 C30 C28 C29 -138.9(3) . . . . ?
 C33 C32 C36 C35 2.8(4) . . . . ?
 C33 C32 C31 C30 174.4(3) . . . . ?
 C19 C20 C29 C28 3.4(4) . . . . ?
 C19 C20 C29 C24 -176.6(3) . . . . ?
 C19 C20 C21 C22 177.9(3) . . . . ?
 C29 C28 C27 C26 -3.0(5) . . . . ?
 C29 C20 C19 C18 -137.5(3) . . . . ?
 C29 C20 C21 C22 -0.6(5) . . . . ?
 C29 C24 C25 C26 -1.8(5) . . . . ?
 C14 C15 C18 C19 -179.7(3) . . . . ?
 C7A C12A C11A C10A 0.0 . . . . ?
 C12A C7A C8A C9A 0.0 . . . . ?
 C12A C7A B1A N1 -66.0(5) . . . . ?
 C12A C7A B1A O2A 53.3(4) . . . . ?
 C12A C7A B1A O1A 178.4(3) . . . . ?
 C12A C11A C10A C9A 0.0 . . . . ?
 C11A C10A C9A C8A 0.0 . . . . ?
 C10A C9A C8A C7A 0.0 . . . . ?
 C8A C7A C12A C11A 0.0 . . . . ?
 C8A C7A B1A N1 114.0(4) . . . . ?
 C8A C7A B1A O2A -126.7(4) . . . . ?
 C8A C7A B1A O1A -1.7(5) . . . . ?
 C21 C20 C19 C18 44.1(4) . . . . ?
 C21 C20 C29 C28 -178.3(3) . . . . ?
 C21 C20 C29 C24 1.7(4) . . . . ?
 C18 C15 C14 C13 178.6(3) . . . . ?
 C23 C24 C25 C26 177.8(3) . . . . ?
 C24 C23 C22 C21 1.2(5) . . . . ?
 B2A N2 C35 C36 -179.7(4) . . . . ?
 B2A N2 C34 C33 -178.9(4) . . . . ?
 B2A O4A C42A C37A -7.5(3) . . . . ?
 B2A O4A C42A C41A 172.0(3) . . . . ?
 B2A O3A C37A C42A 12.5(3) . . . . ?
 B2A O3A C37A C38A -170.7(3) . . . . ?
 B2A C43A C48A C47A 178.9(4) . . . . ?
 B2A C43A C44A C45A -178.9(4) . . . . ?
 C22 C23 C24 C29 0.0(5) . . . . ?
 C22 C23 C24 C25 -179.6(3) . . . . ?
 C43A C48A C47A C46A 0.0 . . . . ?
 C48A C43A C44A C45A 0.0 . . . . ?
 C48A C47A C46A C45A 0.0 . . . . ?
 C47A C46A C45A C44A 0.0 . . . . ?
 C46A C45A C44A C43A 0.0 . . . . ?
 C44A C43A C48A C47A 0.0 . . . . ?
 B1A N1 C17 C16 -179.1(4) . . . . ?
 B1A N1 C13 C14 -178.9(4) . . . . ?
 B1A O2A C6A C1A -8.7(3) . . . . ?
 B1A O2A C6A C5A 171.7(2) . . . . ?
 B1A O1A C1A C6A 12.3(3) . . . . ?
 B1A O1A C1A C2A -170.8(2) . . . . ?
 B1A C7A C12A C11A 180.0(3) . . . . ?
 B1A C7A C8A C9A -180.0(3) . . . . ?
 C50A C51A C52A C53A 0.0 . . . . ?
 C51A C50A C55A C54A 0.0 . . . . ?
 C51A C52A C53A C54A 0.0 . . . . ?
 C52A C53A C54A C55A 0.0 . . . . ?
 C53A C54A C55A C50A 0.0 . . . . ?
 C55A C50A C51A C52A 0.0 . . . . ?
 C49A C50A C51A C52A -175.2(7) . . . . ?
 C49A C50A C55A C54A 175.3(7) . . . . ?
 B1B N1 C17 C16 176.1(8) . . . . ?
 B1B N1 C13 C14 -174.2(8) . . . . ?
 B1B O2B C6B C1B -7.0(11) . . . . ?
 B1B O2B C6B C5B 172.6(10) . . . . ?
 B1B C7B C8B C9B -178.2(10) . . . . ?
 B1B C7B C12B C11B 178.2(11) . . . . ?
 O2B B1B O1B C1B -15.5(13) . . . . ?
 O2B B1B C7B C8B 40.1(15) . . . . ?
 O2B B1B C7B C12B -138.1(12) . . . . ?
 O2B C6B C1B C2B 179.7(10) . . . . ?
 O2B C6B C1B O1B -3.5(10) . . . . ?
 O2B C6B C5B C4B -179.6(13) . . . . ?
 C6B C1B C2B C3B 0.0 . . . . ?
 C6B C1B O1B B1B 12.1(11) . . . . ?
 C1B C6B C5B C4B 0.0 . . . . ?
 C1B C2B C3B C4B 0.0 . . . . ?
 C2B C1B O1B B1B -171.2(9) . . . . ?
 C2B C3B C4B C5B 0.0 . . . . ?
 C3B C4B C5B C6B 0.0 . . . . ?
 C5B C6B C1B C2B 0.0 . . . . ?
 C5B C6B C1B O1B 176.9(11) . . . . ?
 O1B B1B O2B C6B 14.2(14) . . . . ?
 O1B B1B C7B C8B 169.0(10) . . . . ?
 O1B B1B C7B C12B -9.2(16) . . . . ?
 O1B C1B C2B C3B -176.5(12) . . . . ?
 C7B B1B O2B C6B 148.1(12) . . . . ?
 C7B B1B O1B C1B -149.5(12) . . . . ?
 C7B C8B C9B C10B 0.0 . . . . ?
 C8B C7B C12B C11B 0.0 . . . . ?
 C8B C9B C10B C11B 0.0 . . . . ?
 C9B C10B C11B C12B 0.0 . . . . ?
 C10B C11B C12B C7B 0.0 . . . . ?
 C12B C7B C8B C9B 0.0 . . . . ?
 B2B N2 C35 C36 174.8(7) . . . . ?
 B2B N2 C34 C33 -173.3(7) . . . . ?
 B2B O3B C37B C42B 13.9(8) . . . . ?
 B2B O3B C37B C38B -168.3(7) . . . . ?
 B2B O4B C42B C37B -8.0(8) . . . . ?
 B2B O4B C42B C41B 169.8(7) . . . . ?
 B2B C43B C48B C47B 178.2(7) . . . . ?
 B2B C43B C44B C45B -178.2(7) . . . . ?
 O3B B2B O4B C42B 15.8(10) . . . . ?
 O3B B2B C43B C48B 168.7(7) . . . . ?
 O3B B2B C43B C44B -13.1(13) . . . . ?
 O3B C37B C38B C39B -177.6(8) . . . . ?
 O4B B2B O3B C37B -18.1(9) . . . . ?
 O4B B2B C43B C48B 42.5(12) . . . . ?
 O4B B2B C43B C44B -139.3(10) . . . . ?
 O4B C42B C37B O3B -3.9(6) . . . . ?
 O4B C42B C37B C38B 178.0(6) . . . . ?
 O4B C42B C41B C40B -177.7(7) . . . . ?
 C42B C37B C38B C39B 0.0 . . . . ?
 C37B C42B C41B C40B 0.0 . . . . ?
 C37B C38B C39B C40B 0.0 . . . . ?
 C38B C39B C40B C41B 0.0 . . . . ?
 C39B C40B C41B C42B 0.0 . . . . ?
 C41B C42B C37B O3B 178.1(6) . . . . ?
 C41B C42B C37B C38B 0.0 . . . . ?
 C43B B2B O3B C37B -150.1(9) . . . . ?
 C43B B2B O4B C42B 147.9(10) . . . . ?
 C43B C48B C47B C46B 0.0 . . . . ?
 C48B C43B C44B C45B 0.0 . . . . ?
 C48B C47B C46B C45B 0.0 . . . . ?
 C47B C46B C45B C44B 0.0 . . . . ?
 C46B C45B C44B C43B 0.0 . . . . ?
 C44B C43B C48B C47B 0.0 . . . . ?
 C49B C50B C55B C54B -178.6 . . . . ?
 C49B C50B C51B C52B 178.6 . . . . ?
 C50B C55B C54B C53B -0.1 . . . . ?
 C55B C50B C51B C52B -0.3 . . . . ?
 C55B C54B C53B C52B -0.1 . . . . ?
 C54B C53B C52B C51B 0.1 . . . . ?
 C53B C52B C51B C50B 0.1 . . . . ?
 C51B C50B C55B C54B 0.3 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT250_cu_mcg23_139_0m
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.8 Note  
RESPONSE: This is caused by the large amount of disorder present within 
the interstitial toluene and DEPN molecules.
;
# end Validation Reply Form

data_mcg22_131-depnfeetbenzene
_publcif_datablock.id '{686f12d7-7e01-46b9-b488-5f1b38ef4852}'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{686f12d7-7e01-46b9-b488-5f1b38ef4852}' y y y

_audit_creation_date               2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number       '2014/7'










_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H36 B2 N2 O4, C6 H6'
_chemical_formula_sum              'C54 H42 B2 N2 O4'
_chemical_formula_weight           804.21
_chemical_melting_point            ?
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'
 'B' 'B' 0.0090 0.0039 '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        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.0756(8)
_cell_length_b                     21.2676(11)
_cell_length_c                     15.4455(8)
_cell_angle_alpha                  90
_cell_angle_beta                   102.211(4)
_cell_angle_gamma                  90
_cell_volume                       4198.0(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9861
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        74.60
_cell_measurement_theta_min        3.458
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.622
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.6469
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1307 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.855.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              gold-yellow
_exptl_crystal_density_diffrn      1.272
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block-like
_exptl_crystal_F_000               1687
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.107
_exptl_crystal_size_min            0.085
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0506
_diffrn_reflns_av_unetI/netI       0.0284
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              51540
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.069
_diffrn_reflns_theta_max           67.069
_diffrn_reflns_theta_min           3.458
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'phi- and omega-scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'Cu microfocused source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6232
_reflns_number_total               7504
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_data_collection         'APEXIII (Bruker AXS, Inc.)'
_computing_data_reduction          'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.328
_refine_diff_density_min           -0.894
_refine_diff_density_rms           0.072
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       677
_refine_ls_number_reflns           7504
_refine_ls_number_restraints       552
_refine_ls_R_factor_all            0.1042
_refine_ls_R_factor_gt             0.0918
_refine_ls_restrained_S_all        1.051
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1451P)²+6.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2529
_refine_ls_wR_factor_ref           0.2662
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 C7A-C11A \\sim C7B-C9B
 with sigma of 0.04
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.02
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C8A-C12A \\sim C12B-C8B
 with sigma of 0.04
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 N1-C7A \\sim N1-C7B
 with sigma of 0.04
 C7A-C8A \\sim C7B-C12B
 with sigma of 0.02
 C7A-C12A \\sim C7B-C8B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C8A-C9A \\sim C12B-C11B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 C6A-C2A \\sim C6B-C2B
 with sigma of 0.04
 C9A-C10A \\sim C11B-C10B
 with sigma of 0.02
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C11B
 with sigma of 0.04
 C10A-C11A \\sim C10B-C9B
 with sigma of 0.02
 C12A-C11A \\sim C8B-C9B
 with sigma of 0.02
 C8A-C10A \\sim C12B-C10B
 with sigma of 0.04
 O1A-O2A \\sim O1B-O2B
 with sigma of 0.04
 O1A-N1 \\sim O1B-N1
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 O1A-C7A \\sim O1B-C7B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 C9A-C11A \\sim C11B-C9B
 with sigma of 0.04
 C10A-C12A \\sim C10B-C8B
 with sigma of 0.04
 O2A-N1 \\sim O2B-N1
 with sigma of 0.04
 O2A-C1A \\sim O2B-C1B
 with sigma of 0.04
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.04
 O2A-C5A \\sim O2B-C5B
 with sigma of 0.04
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.02
 O3A-C43A \\sim O3B-C43B
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C41A-C39A \\sim C41B-C39B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 C42A-C40A \\sim C42B-C40B
 with sigma of 0.04
 C37A-C42A \\sim C37B-C42B
 with sigma of 0.02
 O4A-C42A \\sim O4B-C42B
 with sigma of 0.02
 C43A-C48A \\sim C43B-C48B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C37A-C38A \\sim C37B-C38B
 with sigma of 0.02
 O4A-C37A \\sim O4B-C37B
 with sigma of 0.04
 O4A-C43A \\sim O4B-C43B
 with sigma of 0.04
 C48A-C44A \\sim C48B-C44B
 with sigma of 0.04
 O3A-C42A \\sim O3B-C42B
 with sigma of 0.04
 O3A-C38A \\sim O3B-C38B
 with sigma of 0.04
 C40A-C38A \\sim C40B-C38B
 with sigma of 0.04
 C37A-C41A \\sim C37B-C41B
 with sigma of 0.04
 C46A-C44A \\sim C46B-C44B
 with sigma of 0.04
 C42A-C38A \\sim C42B-C38B
 with sigma of 0.04
 C45A-C47A \\sim C45B-C47B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C48A-C47A \\sim C48B-C47B
 with sigma of 0.02
 C48A-C46A \\sim C48B-C46B
 with sigma of 0.04
 C40A-C39A \\sim C40B-C39B
 with sigma of 0.02
 C38A-C39A \\sim C38B-C39B
 with sigma of 0.02
 C46A-C45A \\sim C46B-C45B
 with sigma of 0.02
 C46A-C47A \\sim C46B-C47B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 N2-O4A \\sim N2-O4B
 with sigma of 0.04
 N2-O3A \\sim N2-O3B
 with sigma of 0.04
 N2-C43A \\sim N2-C43B
 with sigma of 0.04
 O3A-C37A \\sim O3B-C37B
 with sigma of 0.02
 O4A-O3A \\sim O4B-O3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6A \\sim C12B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C5A \\sim C11B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C7A \\sim C7B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C12A \\sim C1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C1A) = Uanis(C8B)
Uanis(C2A) = Uanis(C9B)
Uanis(C4A) = Uanis(C10B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C6B)
Uanis(C9A) = Uanis(C11A) = Uanis(C2B)
Uanis(C9A) = Uanis(C5B)
Uanis(C2B) = Uanis(C3B)
Uanis(C9A) = Uanis(C4B)
Uanis(C5) = Uanis(C11)
Uanis(C1) = Uanis(C8)
4. Rigid body (RIGU) restrains
 O1A, C7A, C9A, O2A, C11A, C6A, B1, C1A, C12A, C2A, C10A, C3A, C8A, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, H4A, O2A, C10A, O4A, H2A, O3A, C12A, C42A, C8A, C37A, C1A, C38A, H3A,
 H38A, H5A, C39A, C11A, H39A, C9A, C40A, C48A, H40A, C6A, C41A, C2A, H41A, C3A,
 C43A, C4A, C44A, C5A, H44A, C7A, C45A, H12A, H45A, H11A, C46A, H10A, H9A, C47A,
  H8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1B, C44B, C48B, C6B, C40B, C5B, C46B, C37B, C4B, C38B, H4B, C47B, C3B, C45B,
 H3B, O3B, C2B, C41B, H2B, C39B, C1B, C43B, O2B, H48B, C7B, H47B, C8B, H46B,
 H8B, H45B, C9B, H44B, H9B, O4B, C10B, C42B, H10B, H41B, C11B, H40B, H11B, H39B,
  C12B, H38B, H12B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C3, C5, C4, C6, C1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C11, CC, C10, C9, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(O1B)=Sof(C6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=
 Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(O2B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(C6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=
 Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=FVAR(1)
 Sof(C43B)=Sof(C48B)=Sof(H48B)=Sof(C47B)=Sof(H47B)=Sof(C46B)=Sof(H46B)=
 Sof(C45B)=Sof(H45B)=Sof(C44B)=Sof(H44B)=Sof(O3B)=Sof(O4B)=Sof(C37B)=Sof(C42B)=
 Sof(C41B)=Sof(H41B)=Sof(C40B)=Sof(H40B)=Sof(C39B)=Sof(H39B)=Sof(C38B)=
 Sof(H38B)=1-FVAR(2)
 Sof(O4A)=Sof(O3A)=Sof(C42A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=FVAR(2)
 Fixed Sof: C7(0.5) H7(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C1(0.5) H1(0.5)
 C6(0.5) H6(0.5) C5(0.5) H5(0.5) C2(0.5) H2(0.5) C9(0.5) H9(0.5) C8(0.5)
 H8(0.5) CC(0.5) HC(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C16(H16), C17(H17), C36(H36), C13(H13), C14(H14), C18(H18),
 C34(H34), C27(H27), C30(H30), C31(H31), C33(H33), C19(H19), C25(H25), C21(H21),
  C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C44A(H44A), C45A(H45A),
 C46A(H46A), C47A(H47A), C48A(H48A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A),
 C26(H26), C23(H23), C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A),
 C22(H22), C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C8B(H8B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C48B(H48B), C47B(H47B), C46B(H46B),
 C45B(H45B), C44B(H44B), C41B(H41B), C40B(H40B), C39B(H39B), C38B(H38B), C7(H7),
  C3(H3), C4(H4), C1(H1), C6(H6), C5(H5), C2(H2), C9(H9), C8(H8), CC(HC),
 C11(H11), C10(H10)
6.b Fitted hexagon refined as free rotating group:
 C42A(C37A,C38A,C39A,C40A,C41A), C43A(C44A,C45A,C46A,C47A,C48A), C6A(C1A,C2A,
 C3A,C4A,C5A), C7A(C12A,C11A,C10A,C9A,C8A), C6B(C5B,C4B,C3B,C2B,C1B), C7B(C8B,
 C9B,C10B,C11B,C12B), C43B(C48B,C47B,C46B,C45B,C44B), C37B(C42B,C41B,C40B,C39B,
 C38B), C7(C3,C4,C1,C6,C5), C2(C9,C8,CC,C11,C10)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 N2 N 0.28191(19) 0.77402(11) 0.63550(15) 0.0305(6) Uani 1 1 d D . . . .
 O1A O 0.6768(2) 0.68605(11) 0.74607(16) 0.0386(6) Uani 0.865(3) 1 d D U P A 1
 O2A O 0.8140(2) 0.65731(12) 0.67658(17) 0.0419(7) Uani 0.865(3) 1 d D U P A 1
 N1 N 0.7396(2) 0.76445(12) 0.64758(16) 0.0337(6) Uani 1 1 d D . . . .
 O4A O 0.3912(2) 0.70512(12) 0.74908(16) 0.0289(7) Uani 0.763(4) 1 d D U P B 1
 O3A O 0.2433(2) 0.75539(12) 0.78246(17) 0.0328(7) Uani 0.763(4) 1 d D U P B 1
 C35 C 0.3590(2) 0.77595(13) 0.59033(19) 0.0325(7) Uani 1 1 d . . . . .
 H35 H 0.4143 0.7462 0.6040 0.039 Uiso 1 1 calc R U . . .
 C15 C 0.6812(3) 0.85598(14) 0.5171(2) 0.0378(8) Uani 1 1 d . . . . .
 C16 C 0.6299(3) 0.84996(14) 0.58768(19) 0.0389(8) Uani 1 1 d . . . . .
 H16 H 0.5745 0.8778 0.5923 0.047 Uiso 1 1 calc R U . . .
 C17 C 0.6596(3) 0.80380(14) 0.6502(2) 0.0369(7) Uani 1 1 d . . . . .
 H17 H 0.6226 0.7995 0.6966 0.044 Uiso 1 1 calc R U . . .
 C36 C 0.3605(3) 0.81959(14) 0.52482(19) 0.0362(7) Uani 1 1 d . . . . .
 H36 H 0.4147 0.8186 0.4925 0.043 Uiso 1 1 calc R U . . .
 C32 C 0.2824(3) 0.86525(14) 0.5058(2) 0.0379(8) Uani 1 1 d . . . . .
 C28 C 0.3524(3) 0.97648(14) 0.32908(19) 0.0408(8) Uani 1 1 d . . . . .
 C20 C 0.5507(3) 0.98938(14) 0.3629(2) 0.0419(8) Uani 1 1 d . . . . .
 C13 C 0.7917(2) 0.77071(16) 0.5820(2) 0.0395(8) Uani 1 1 d . . . . .
 H13 H 0.8492 0.7436 0.5809 0.047 Uiso 1 1 calc R U . . .
 C14 C 0.7647(3) 0.81483(16) 0.5166(2) 0.0411(8) Uani 1 1 d . . . . .
 H14 H 0.8028 0.8175 0.4707 0.049 Uiso 1 1 calc R U . . .
 C18 C 0.6509(3) 0.90105(14) 0.4444(2) 0.0404(8) Uani 1 1 d . . . . .
 H18 H 0.6897 0.9003 0.3989 0.048 Uiso 1 1 calc R U . . .
 C29 C 0.4475(3) 1.00517(13) 0.31611(19) 0.0387(8) Uani 1 1 d . . . . .
 C34 C 0.2045(3) 0.81658(15) 0.6172(2) 0.0407(8) Uani 1 1 d . . . . .
 H34 H 0.1493 0.8149 0.6486 0.049 Uiso 1 1 calc R U . . .
 C27 C 0.2572(3) 0.99773(16) 0.2821(2) 0.0476(9) Uani 1 1 d . . . . .
 H27 H 0.1948 0.9791 0.2923 0.057 Uiso 1 1 calc R U . . .
 C30 C 0.3513(3) 0.92231(14) 0.38887(19) 0.0384(8) Uani 1 1 d . . . . .
 H30 H 0.4009 0.8897 0.3888 0.046 Uiso 1 1 calc R U . . .
 C31 C 0.2846(3) 0.91666(14) 0.4429(2) 0.0408(8) Uani 1 1 d . . . . .
 H31 H 0.2338 0.9489 0.4404 0.049 Uiso 1 1 calc R U . . .
 C24 C 0.4381(3) 1.05389(14) 0.2508(2) 0.0431(9) Uani 1 1 d . . . . .
 C33 C 0.2030(3) 0.86259(16) 0.5541(2) 0.0438(8) Uani 1 1 d . . . . .
 H33 H 0.1480 0.8926 0.5434 0.053 Uiso 1 1 calc R U . . .
 C19 C 0.5737(3) 0.94312(14) 0.4364(2) 0.0402(8) Uani 1 1 d . . . . .
 H19 H 0.5317 0.9435 0.4796 0.048 Uiso 1 1 calc R U . . .
 C25 C 0.3383(3) 1.07282(15) 0.2033(2) 0.0477(9) Uani 1 1 d . . . . .
 H25 H 0.3333 1.1047 0.1595 0.057 Uiso 1 1 calc R U . . .
 C21 C 0.6356(3) 1.01894(16) 0.3415(2) 0.0506(10) Uani 1 1 d . . . . .
 H21 H 0.7038 1.0074 0.3724 0.061 Uiso 1 1 calc R U . . .
 C42A C 0.4180(3) 0.74320(12) 0.81990(15) 0.0287(8) Uani 0.763(4) 1 d DG U P B
 1
 C37A C 0.33139(18) 0.77402(16) 0.83845(19) 0.0301(8) Uani 0.763(4) 1 d DG U P B
 1
 C38A C 0.3436(2) 0.81586(14) 0.9090(2) 0.0337(9) Uani 0.763(4) 1 d DG U P B
 1
 H38A H 0.2844 0.8369 0.9217 0.040 Uiso 0.763(4) 1 calc R U P B 1
 C39A C 0.4425(3) 0.82688(12) 0.96106(16) 0.0381(9) Uani 0.763(4) 1 d DG U P B
 1
 H39A H 0.4508 0.8555 1.0093 0.046 Uiso 0.763(4) 1 calc R U P B 1
 C40A C 0.52911(19) 0.79606(17) 0.9425(2) 0.0369(9) Uani 0.763(4) 1 d DG U P B
 1
 H40A H 0.5967 0.8036 0.9781 0.044 Uiso 0.763(4) 1 calc R U P B 1
 C41A C 0.5169(2) 0.75422(15) 0.8719(2) 0.0327(9) Uani 0.763(4) 1 d DG U P B
 1
 H41A H 0.5761 0.7331 0.8592 0.039 Uiso 0.763(4) 1 calc R U P B 1
 C43A C 0.2092(2) 0.66288(12) 0.66757(18) 0.0315(9) Uani 0.763(4) 1 d DG U P B
 1
 C44A C 0.1106(2) 0.65399(14) 0.6858(2) 0.0460(11) Uani 0.763(4) 1 d DG U P B
 1
 H44A H 0.0862 0.6814 0.7257 0.055 Uiso 0.763(4) 1 calc R U P B 1
 C45A C 0.0475(2) 0.60500(17) 0.6458(3) 0.0579(14) Uani 0.763(4) 1 d DG U P B
 1
 H45A H -0.0199 0.5989 0.6583 0.070 Uiso 0.763(4) 1 calc R U P B 1
 C46A C 0.0831(3) 0.56490(15) 0.5875(3) 0.0544(14) Uani 0.763(4) 1 d DG U P B
 1
 H46A H 0.0400 0.5314 0.5601 0.065 Uiso 0.763(4) 1 calc R U P B 1
 C47A C 0.1817(3) 0.57379(14) 0.5692(2) 0.0473(11) Uani 0.763(4) 1 d DG U P B
 1
 H47A H 0.2060 0.5464 0.5293 0.057 Uiso 0.763(4) 1 calc R U P B 1
 C48A C 0.24476(18) 0.62278(15) 0.6093(2) 0.0378(10) Uani 0.763(4) 1 d DG U P B
 1
 H48A H 0.3122 0.6289 0.5968 0.045 Uiso 0.763(4) 1 calc R U P B 1
 C6A C 0.72979(17) 0.62017(11) 0.64999(19) 0.0415(7) Uani 0.865(3) 1 d DG U P A
 1
 C1A C 0.6494(2) 0.63607(11) 0.69214(16) 0.0401(7) Uani 0.865(3) 1 d DG U P A
 1
 C2A C 0.55707(19) 0.60155(14) 0.67577(18) 0.0465(8) Uani 0.865(3) 1 d DG U P A
 1
 H2A H 0.5021 0.6124 0.7046 0.056 Uiso 0.865(3) 1 calc R U P A 1
 C3A C 0.54508(18) 0.55112(13) 0.6172(2) 0.0543(9) Uani 0.865(3) 1 d DG U P A
 1
 H3A H 0.4820 0.5275 0.6060 0.065 Uiso 0.865(3) 1 calc R U P A 1
 C4A C 0.6255(2) 0.53522(12) 0.5751(2) 0.0559(9) Uani 0.865(3) 1 d DG U P A 1
 H4A H 0.6173 0.5008 0.5351 0.067 Uiso 0.865(3) 1 calc R U P A 1
 C5A C 0.7178(2) 0.56974(14) 0.59146(19) 0.0516(9) Uani 0.865(3) 1 d DG U P A
 1
 H5A H 0.7727 0.5589 0.5626 0.062 Uiso 0.865(3) 1 calc R U P A 1
 C26 C 0.2500(3) 1.04651(17) 0.2191(2) 0.0510(10) Uani 1 1 d . . . . .
 H26 H 0.1835 1.0608 0.1880 0.061 Uiso 1 1 calc R U . . .
 C23 C 0.5285(3) 1.08309(15) 0.2328(2) 0.0495(10) Uani 1 1 d . . . . .
 H23 H 0.5211 1.1156 0.1898 0.059 Uiso 1 1 calc R U . . .
 C7A C 0.8585(2) 0.73724(13) 0.80674(16) 0.0431(7) Uani 0.865(3) 1 d DG U P A
 1
 C12A C 0.9548(2) 0.70754(14) 0.83264(19) 0.0694(12) Uani 0.865(3) 1 d DG U P A
 1
 H12A H 0.9702 0.6713 0.8018 0.083 Uiso 0.865(3) 1 calc R U P A 1
 C11A C 1.0285(2) 0.73084(17) 0.9037(2) 0.0713(10) Uani 0.865(3) 1 d DG U P A
 1
 H11A H 1.0943 0.7105 0.9214 0.086 Uiso 0.865(3) 1 calc R U P A 1
 C10A C 1.0059(2) 0.78385(16) 0.94888(19) 0.0695(15) Uani 0.865(3) 1 d DG U P A
 1
 H10A H 1.0563 0.7998 0.9975 0.083 Uiso 0.865(3) 1 calc R U P A 1
 C9A C 0.9096(3) 0.81355(14) 0.9230(2) 0.0713(10) Uani 0.865(3) 1 d DG U P A 1
 H9A H 0.8941 0.8498 0.9539 0.086 Uiso 0.865(3) 1 calc R U P A 1
 C8A C 0.83587(19) 0.79025(14) 0.85191(19) 0.0556(10) Uani 0.865(3) 1 d DG U P A
 1
 H8A H 0.7700 0.8105 0.8342 0.067 Uiso 0.865(3) 1 calc R U P A 1
 C22 C 0.6252(4) 1.06544(17) 0.2758(2) 0.0543(10) Uani 1 1 d . . . . .
 H22 H 0.6855 1.0843 0.2617 0.065 Uiso 1 1 calc R U . . .
 B2 B 0.2832(3) 0.72042(15) 0.7145(2) 0.0308(7) Uani 1 1 d . . . . .
 B1 B 0.7740(3) 0.70890(17) 0.7238(2) 0.0382(7) Uani 1 1 d . U . . .
 O1B O 0.8861(13) 0.7067(9) 0.7419(11) 0.062(4) Uani 0.135(3) 1 d D U P A 2
 C6B C 0.8291(11) 0.7621(10) 0.8431(12) 0.0556(10) Uani 0.135(3) 1 d DG U P A
 2
 C5B C 0.8365(13) 0.7996(11) 0.9178(12) 0.0713(10) Uani 0.135(3) 1 d DG U P A
 2
 H5B H 0.7751 0.8112 0.9376 0.086 Uiso 0.135(3) 1 calc R U P A 2
 C4B C 0.9339(15) 0.8202(11) 0.9636(12) 0.0713(10) Uani 0.135(3) 1 d DG U P A
 2
 H4B H 0.9390 0.8459 1.0147 0.086 Uiso 0.135(3) 1 calc R U P A 2
 C3B C 1.0237(12) 0.8033(12) 0.9347(14) 0.0713(10) Uani 0.135(3) 1 d DG U P A
 2
 H3B H 1.0903 0.8174 0.9660 0.086 Uiso 0.135(3) 1 calc R U P A 2
 C2B C 1.0163(11) 0.7657(12) 0.8600(14) 0.0713(10) Uani 0.135(3) 1 d DG U P A
 2
 H2B H 1.0777 0.7541 0.8402 0.086 Uiso 0.135(3) 1 calc R U P A 2
 C1B C 0.9189(13) 0.7451(11) 0.8142(12) 0.0691(12) Uani 0.135(3) 1 d DG U P A
 2
 O2B O 0.7396(12) 0.7345(8) 0.7980(10) 0.056(3) Uani 0.135(3) 1 d D U P A 2
 C7B C 0.7030(14) 0.6472(6) 0.6736(11) 0.0431(7) Uani 0.135(3) 1 d DG U P A 2
 C8B C 0.6110(15) 0.6277(8) 0.6968(11) 0.0401(7) Uani 0.135(3) 1 d DG U P A 2
 H8B H 0.5835 0.6507 0.7394 0.048 Uiso 0.135(3) 1 calc R U P A 2
 C9B C 0.5591(12) 0.5745(9) 0.6576(14) 0.0465(8) Uani 0.135(3) 1 d DG U P A 2
 H9B H 0.4962 0.5612 0.6734 0.056 Uiso 0.135(3) 1 calc R U P A 2
 C10B C 0.5993(16) 0.5408(8) 0.5951(14) 0.0559(9) Uani 0.135(3) 1 d DG U P A
 2
 H10B H 0.5638 0.5045 0.5683 0.067 Uiso 0.135(3) 1 calc R U P A 2
 C11B C 0.6913(17) 0.5603(9) 0.5720(12) 0.0520(10) Uani 0.135(3) 1 d DG U P A
 2
 H11B H 0.7188 0.5373 0.5293 0.062 Uiso 0.135(3) 1 calc R U P A 2
 C12B C 0.7432(12) 0.6135(9) 0.6112(13) 0.0420(9) Uani 0.135(3) 1 d DG U P A
 2
 H12B H 0.8062 0.6268 0.5953 0.050 Uiso 0.135(3) 1 calc R U P A 2
 C43B C 0.3633(8) 0.7547(4) 0.8071(5) 0.032(2) Uani 0.237(4) 1 d DG U P B 2
 C48B C 0.3221(5) 0.7985(5) 0.8572(8) 0.031(2) Uani 0.237(4) 1 d DG U P B 2
 H48B H 0.2497 0.8088 0.8421 0.037 Uiso 0.237(4) 1 calc R U P B 2
 C47B C 0.3867(10) 0.8274(4) 0.9292(7) 0.033(3) Uani 0.237(4) 1 d DG U P B 2
 H47B H 0.3585 0.8574 0.9634 0.040 Uiso 0.237(4) 1 calc R U P B 2
 C46B C 0.4925(9) 0.8125(5) 0.9513(5) 0.031(2) Uani 0.237(4) 1 d DG U P B 2
 H46B H 0.5366 0.8322 1.0006 0.037 Uiso 0.237(4) 1 calc R U P B 2
 C45B C 0.5337(5) 0.7686(6) 0.9013(8) 0.036(3) Uani 0.237(4) 1 d DG U P B 2
 H45B H 0.6060 0.7584 0.9164 0.043 Uiso 0.237(4) 1 calc R U P B 2
 C44B C 0.4691(9) 0.7398(4) 0.8292(6) 0.028(2) Uani 0.237(4) 1 d DG U P B 2
 H44B H 0.4973 0.7098 0.7950 0.034 Uiso 0.237(4) 1 calc R U P B 2
 O3B O 0.3365(6) 0.6650(4) 0.6851(5) 0.0307(19) Uani 0.237(4) 1 d D U P B 2
 O4B O 0.1835(6) 0.7044(4) 0.7254(5) 0.0318(19) Uani 0.237(4) 1 d D U P B 2
 C37B C 0.2509(5) 0.6318(4) 0.6459(6) 0.029(2) Uani 0.237(4) 1 d DG U P B 2
 C42B C 0.1630(8) 0.6543(4) 0.6732(6) 0.032(3) Uani 0.237(4) 1 d DG U P B 2
 C41B C 0.0667(6) 0.6252(5) 0.6441(8) 0.044(3) Uani 0.237(4) 1 d DG U P B 2
 H41B H 0.0066 0.6406 0.6627 0.053 Uiso 0.237(4) 1 calc R U P B 2
 C40B C 0.0582(6) 0.5736(5) 0.5878(9) 0.055(5) Uani 0.237(4) 1 d DG U P B 2
 H40B H -0.0076 0.5537 0.5680 0.066 Uiso 0.237(4) 1 calc R U P B 2
 C39B C 0.1461(8) 0.5511(4) 0.5605(7) 0.039(3) Uani 0.237(4) 1 d DG U P B 2
 H39B H 0.1404 0.5158 0.5221 0.047 Uiso 0.237(4) 1 calc R U P B 2
 C38B C 0.2425(6) 0.5802(5) 0.5896(6) 0.034(3) Uani 0.237(4) 1 d DG U P B 2
 H38B H 0.3026 0.5648 0.5710 0.041 Uiso 0.237(4) 1 calc R U P B 2
 C7 C 1.0913(9) 1.0098(5) 0.6991(8) 0.073(3) Uani 0.5 1 d G U P C 3
 H7 H 1.1341 1.0463 0.7076 0.088 Uiso 0.5 1 calc R U P C 3
 C3 C 1.1029(8) 0.9642(5) 0.7648(7) 0.114(6) Uani 0.5 1 d G U P C 3
 H3 H 1.1536 0.9695 0.8183 0.137 Uiso 0.5 1 calc R U P C 3
 C4 C 1.0403(9) 0.9107(5) 0.7524(8) 0.068(3) Uani 0.5 1 d G U P C 3
 H4 H 1.0482 0.8795 0.7973 0.082 Uiso 0.5 1 calc R U P C 3
 C1 C 0.9661(9) 0.9030(5) 0.6741(8) 0.078(2) Uani 0.5 1 d G U P C 3
 H1 H 0.9233 0.8664 0.6656 0.094 Uiso 0.5 1 calc R U P C 3
 C6 C 0.9546(9) 0.9486(6) 0.6084(7) 0.075(3) Uani 0.5 1 d G U P C 3
 H6 H 0.9039 0.9433 0.5549 0.090 Uiso 0.5 1 calc R U P C 3
 C5 C 1.0172(10) 1.0020(6) 0.6208(7) 0.089(2) Uani 0.5 1 d G U P C 3
 H5 H 1.0093 1.0332 0.5759 0.107 Uiso 0.5 1 calc R U P C 3
 C2 C 1.1160(7) 0.9487(4) 0.7871(7) 0.067(3) Uani 0.5 1 d G U P D 4
 H2 H 1.1672 0.9527 0.8405 0.080 Uiso 0.5 1 calc R U P D 4
 C9 C 1.0582(8) 0.8936(4) 0.7696(8) 0.104(5) Uani 0.5 1 d G U P D 4
 H9 H 1.0698 0.8600 0.8110 0.125 Uiso 0.5 1 calc R U P D 4
 C8 C 0.9833(9) 0.8876(5) 0.6914(10) 0.078(2) Uani 0.5 1 d G U P D 4
 H8 H 0.9438 0.8500 0.6794 0.094 Uiso 0.5 1 calc R U P D 4
 CC C 0.9662(10) 0.9368(6) 0.6308(8) 0.129(7) Uani 0.5 1 d G U P D 4
 HC H 0.9151 0.9328 0.5773 0.155 Uiso 0.5 1 calc R U P D 4
 C11 C 1.0241(12) 0.9919(6) 0.6483(8) 0.089(2) Uani 0.5 1 d G U P D 4
 H11 H 1.0124 1.0255 0.6069 0.107 Uiso 0.5 1 calc R U P D 4
 C10 C 1.0989(10) 0.9979(5) 0.7265(8) 0.119(7) Uani 0.5 1 d G U P D 4
 H10 H 1.1385 1.0355 0.7385 0.143 Uiso 0.5 1 calc R U P D 4


_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
 N2 C35 1.342(4) . ?
 N2 C34 1.343(4) . ?
 N2 B2 1.667(4) . ?
 O1A C1A 1.351(3) . ?
 O1A B1 1.468(5) . ?
 O2A C6A 1.347(3) . ?
 O2A B1 1.473(4) . ?
 N1 C17 1.347(4) . ?
 N1 C13 1.341(4) . ?
 N1 B1 1.661(4) . ?
 O4A C42A 1.347(3) . ?
 O4A B2 1.437(4) . ?
 O3A C37A 1.346(3) . ?
 O3A B2 1.470(4) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.376(4) . ?
 C15 C16 1.402(5) . ?
 C15 C14 1.401(5) . ?
 C15 C18 1.465(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.374(4) . ?
 C17 H17 0.9500 . ?
 C36 H36 0.9500 . ?
 C36 C32 1.394(5) . ?
 C32 C31 1.467(4) . ?
 C32 C33 1.402(5) . ?
 C28 C29 1.436(5) . ?
 C28 C27 1.378(5) . ?
 C28 C30 1.479(4) . ?
 C20 C29 1.429(5) . ?
 C20 C19 1.484(4) . ?
 C20 C21 1.375(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.369(5) . ?
 C14 H14 0.9500 . ?
 C18 H18 0.9500 . ?
 C18 C19 1.335(5) . ?
 C29 C24 1.433(4) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.378(5) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.412(5) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.334(5) . ?
 C31 H31 0.9500 . ?
 C24 C25 1.413(5) . ?
 C24 C23 1.414(6) . ?
 C33 H33 0.9500 . ?
 C19 H19 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.351(6) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.403(5) . ?
 C42A C37A 1.3900 . ?
 C42A C41A 1.3900 . ?
 C37A C38A 1.3900 . ?
 C38A H38A 0.9500 . ?
 C38A C39A 1.3900 . ?
 C39A H39A 0.9500 . ?
 C39A C40A 1.3900 . ?
 C40A H40A 0.9500 . ?
 C40A C41A 1.3900 . ?
 C41A H41A 0.9500 . ?
 C43A C44A 1.3900 . ?
 C43A C48A 1.3900 . ?
 C43A B2 1.632(4) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.3900 . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.3900 . ?
 C46A H46A 0.9500 . ?
 C46A C47A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C48A 1.3900 . ?
 C48A H48A 0.9500 . ?
 C6A C1A 1.3900 . ?
 C6A C5A 1.3900 . ?
 C1A C2A 1.3900 . ?
 C2A H2A 0.9500 . ?
 C2A C3A 1.3900 . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.3900 . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.3900 . ?
 C5A H5A 0.9500 . ?
 C26 H26 0.9500 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.351(6) . ?
 C7A C12A 1.3900 . ?
 C7A C8A 1.3900 . ?
 C7A B1 1.621(4) . ?
 C12A H12A 0.9500 . ?
 C12A C11A 1.3900 . ?
 C11A H11A 0.9500 . ?
 C11A C10A 1.3900 . ?
 C10A H10A 0.9500 . ?
 C10A C9A 1.3900 . ?
 C9A H9A 0.9500 . ?
 C9A C8A 1.3900 . ?
 C8A H8A 0.9500 . ?
 C22 H22 0.9500 . ?
 B2 C43B 1.744(6) . ?
 B2 O3B 1.488(9) . ?
 B2 O4B 1.391(9) . ?
 B1 O1B 1.434(18) . ?
 B1 O2B 1.426(17) . ?
 B1 C7B 1.698(12) . ?
 O1B C1B 1.376(15) . ?
 C6B C5B 1.3900 . ?
 C6B C1B 1.3900 . ?
 C6B O2B 1.361(15) . ?
 C5B H5B 0.9500 . ?
 C5B C4B 1.3900 . ?
 C4B H4B 0.9500 . ?
 C4B C3B 1.3900 . ?
 C3B H3B 0.9500 . ?
 C3B C2B 1.3900 . ?
 C2B H2B 0.9500 . ?
 C2B C1B 1.3900 . ?
 C7B C8B 1.3900 . ?
 C7B C12B 1.3900 . ?
 C8B H8B 0.9500 . ?
 C8B C9B 1.3900 . ?
 C9B H9B 0.9500 . ?
 C9B C10B 1.3900 . ?
 C10B H10B 0.9500 . ?
 C10B C11B 1.3900 . ?
 C11B H11B 0.9500 . ?
 C11B C12B 1.3900 . ?
 C12B H12B 0.9500 . ?
 C43B C48B 1.3900 . ?
 C43B C44B 1.3900 . ?
 C48B H48B 0.9500 . ?
 C48B C47B 1.3900 . ?
 C47B H47B 0.9500 . ?
 C47B C46B 1.3900 . ?
 C46B H46B 0.9500 . ?
 C46B C45B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C44B 1.3900 . ?
 C44B H44B 0.9500 . ?
 O3B C37B 1.354(9) . ?
 O4B C42B 1.329(9) . ?
 C37B C42B 1.3900 . ?
 C37B C38B 1.3900 . ?
 C42B C41B 1.3900 . ?
 C41B H41B 0.9500 . ?
 C41B C40B 1.3900 . ?
 C40B H40B 0.9500 . ?
 C40B C39B 1.3900 . ?
 C39B H39B 0.9500 . ?
 C39B C38B 1.3900 . ?
 C38B H38B 0.9500 . ?
 C7 H7 0.9500 . ?
 C7 C3 1.3900 . ?
 C7 C5 1.3900 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.3900 . ?
 C4 H4 0.9500 . ?
 C4 C1 1.3900 . ?
 C1 H1 0.9500 . ?
 C1 C6 1.3900 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.3900 . ?
 C5 H5 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C9 1.3900 . ?
 C2 C10 1.3900 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.3900 . ?
 C8 H8 0.9500 . ?
 C8 CC 1.3900 . ?
 CC HC 0.9500 . ?
 CC C11 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 C10 H10 0.9500 . ?

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
 C35 N2 C34 119.1(3) . . ?
 C35 N2 B2 120.6(2) . . ?
 C34 N2 B2 120.3(2) . . ?
 C1A O1A B1 104.2(3) . . ?
 C6A O2A B1 103.6(3) . . ?
 C17 N1 B1 121.1(3) . . ?
 C13 N1 C17 118.8(3) . . ?
 C13 N1 B1 120.1(3) . . ?
 C42A O4A B2 103.4(3) . . ?
 C37A O3A B2 102.9(3) . . ?
 N2 C35 H35 118.9 . . ?
 N2 C35 C36 122.1(3) . . ?
 C36 C35 H35 118.9 . . ?
 C16 C15 C18 124.0(3) . . ?
 C14 C15 C16 116.7(3) . . ?
 C14 C15 C18 119.3(3) . . ?
 C15 C16 H16 120.0 . . ?
 C17 C16 C15 120.1(3) . . ?
 C17 C16 H16 120.0 . . ?
 N1 C17 C16 121.9(3) . . ?
 N1 C17 H17 119.0 . . ?
 C16 C17 H17 119.0 . . ?
 C35 C36 H36 120.0 . . ?
 C35 C36 C32 120.1(3) . . ?
 C32 C36 H36 120.0 . . ?
 C36 C32 C31 122.8(3) . . ?
 C36 C32 C33 116.8(3) . . ?
 C33 C32 C31 120.2(3) . . ?
 C29 C28 C30 122.8(3) . . ?
 C27 C28 C29 120.0(3) . . ?
 C27 C28 C30 117.2(3) . . ?
 C29 C20 C19 124.0(3) . . ?
 C21 C20 C29 119.7(3) . . ?
 C21 C20 C19 116.3(3) . . ?
 N1 C13 H13 118.9 . . ?
 N1 C13 C14 122.2(3) . . ?
 C14 C13 H13 118.9 . . ?
 C15 C14 H14 119.9 . . ?
 C13 C14 C15 120.2(3) . . ?
 C13 C14 H14 119.9 . . ?
 C15 C18 H18 117.1 . . ?
 C19 C18 C15 125.9(3) . . ?
 C19 C18 H18 117.1 . . ?
 C20 C29 C28 125.6(3) . . ?
 C20 C29 C24 117.2(3) . . ?
 C24 C29 C28 117.2(3) . . ?
 N2 C34 H34 119.2 . . ?
 N2 C34 C33 121.6(3) . . ?
 C33 C34 H34 119.2 . . ?
 C28 C27 H27 119.2 . . ?
 C28 C27 C26 121.6(4) . . ?
 C26 C27 H27 119.2 . . ?
 C28 C30 H30 118.1 . . ?
 C31 C30 C28 123.7(3) . . ?
 C31 C30 H30 118.1 . . ?
 C32 C31 H31 117.0 . . ?
 C30 C31 C32 126.1(3) . . ?
 C30 C31 H31 117.0 . . ?
 C25 C24 C29 120.2(3) . . ?
 C25 C24 C23 119.4(3) . . ?
 C23 C24 C29 120.4(3) . . ?
 C32 C33 H33 119.9 . . ?
 C34 C33 C32 120.3(3) . . ?
 C34 C33 H33 119.9 . . ?
 C20 C19 H19 118.6 . . ?
 C18 C19 C20 122.8(3) . . ?
 C18 C19 H19 118.6 . . ?
 C24 C25 H25 119.4 . . ?
 C26 C25 C24 121.2(3) . . ?
 C26 C25 H25 119.4 . . ?
 C20 C21 H21 118.8 . . ?
 C20 C21 C22 122.4(4) . . ?
 C22 C21 H21 118.8 . . ?
 O4A C42A C37A 111.6(3) . . ?
 O4A C42A C41A 128.4(3) . . ?
 C37A C42A C41A 120.0 . . ?
 O3A C37A C42A 110.7(3) . . ?
 O3A C37A C38A 129.3(3) . . ?
 C42A C37A C38A 120.0 . . ?
 C37A C38A H38A 120.0 . . ?
 C37A C38A C39A 120.0 . . ?
 C39A C38A H38A 120.0 . . ?
 C38A C39A H39A 120.0 . . ?
 C38A C39A C40A 120.0 . . ?
 C40A C39A H39A 120.0 . . ?
 C39A C40A H40A 120.0 . . ?
 C41A C40A C39A 120.0 . . ?
 C41A C40A H40A 120.0 . . ?
 C42A C41A H41A 120.0 . . ?
 C40A C41A C42A 120.0 . . ?
 C40A C41A H41A 120.0 . . ?
 C44A C43A C48A 120.0 . . ?
 C44A C43A B2 120.0(2) . . ?
 C48A C43A B2 120.0(2) . . ?
 C43A C44A H44A 120.0 . . ?
 C45A C44A C43A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 C44A C45A H45A 120.0 . . ?
 C44A C45A C46A 120.0 . . ?
 C46A C45A H45A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C47A C46A C45A 120.0 . . ?
 C47A C46A H46A 120.0 . . ?
 C46A C47A H47A 120.0 . . ?
 C46A C47A C48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C43A C48A H48A 120.0 . . ?
 C47A C48A C43A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 O2A C6A C1A 111.4(2) . . ?
 O2A C6A C5A 128.6(2) . . ?
 C1A C6A C5A 120.0 . . ?
 O1A C1A C6A 110.6(2) . . ?
 O1A C1A C2A 129.4(2) . . ?
 C6A C1A C2A 120.0 . . ?
 C1A C2A H2A 120.0 . . ?
 C3A C2A C1A 120.0 . . ?
 C3A C2A H2A 120.0 . . ?
 C2A C3A H3A 120.0 . . ?
 C2A C3A C4A 120.0 . . ?
 C4A C3A H3A 120.0 . . ?
 C3A C4A H4A 120.0 . . ?
 C3A C4A C5A 120.0 . . ?
 C5A C4A H4A 120.0 . . ?
 C6A C5A H5A 120.0 . . ?
 C4A C5A C6A 120.0 . . ?
 C4A C5A H5A 120.0 . . ?
 C27 C26 H26 120.2 . . ?
 C25 C26 C27 119.6(4) . . ?
 C25 C26 H26 120.2 . . ?
 C24 C23 H23 119.5 . . ?
 C22 C23 C24 121.0(3) . . ?
 C22 C23 H23 119.5 . . ?
 C12A C7A C8A 120.0 . . ?
 C12A C7A B1 118.9(2) . . ?
 C8A C7A B1 121.1(2) . . ?
 C7A C12A H12A 120.0 . . ?
 C11A C12A C7A 120.0 . . ?
 C11A C12A H12A 120.0 . . ?
 C12A C11A H11A 120.0 . . ?
 C10A C11A C12A 120.0 . . ?
 C10A C11A H11A 120.0 . . ?
 C11A C10A H10A 120.0 . . ?
 C11A C10A C9A 120.0 . . ?
 C9A C10A H10A 120.0 . . ?
 C10A C9A H9A 120.0 . . ?
 C8A C9A C10A 120.0 . . ?
 C8A C9A H9A 120.0 . . ?
 C7A C8A H8A 120.0 . . ?
 C9A C8A C7A 120.0 . . ?
 C9A C8A H8A 120.0 . . ?
 C21 C22 H22 120.4 . . ?
 C23 C22 C21 119.3(4) . . ?
 C23 C22 H22 120.4 . . ?
 N2 B2 C43B 103.1(4) . . ?
 O4A B2 N2 106.5(2) . . ?
 O4A B2 O3A 108.6(3) . . ?
 O4A B2 C43A 116.0(3) . . ?
 O3A B2 N2 103.1(2) . . ?
 O3A B2 C43A 115.4(3) . . ?
 C43A B2 N2 105.9(2) . . ?
 O3B B2 N2 104.5(4) . . ?
 O3B B2 C43B 110.1(5) . . ?
 O4B B2 N2 113.0(4) . . ?
 O4B B2 C43B 114.7(5) . . ?
 O4B B2 O3B 110.8(5) . . ?
 O1A B1 O2A 106.6(3) . . ?
 O1A B1 N1 106.5(2) . . ?
 O1A B1 C7A 114.6(3) . . ?
 O2A B1 N1 104.5(2) . . ?
 O2A B1 C7A 114.5(3) . . ?
 N1 B1 C7B 100.8(6) . . ?
 C7A B1 N1 109.4(3) . . ?
 O1B B1 N1 105.9(9) . . ?
 O1B B1 C7B 120.1(9) . . ?
 O2B B1 N1 102.4(7) . . ?
 O2B B1 O1B 109.8(9) . . ?
 O2B B1 C7B 115.3(10) . . ?
 C1B O1B B1 105.6(12) . . ?
 C5B C6B C1B 120.0 . . ?
 O2B C6B C5B 125.0(13) . . ?
 O2B C6B C1B 114.7(13) . . ?
 C6B C5B H5B 120.0 . . ?
 C4B C5B C6B 120.0 . . ?
 C4B C5B H5B 120.0 . . ?
 C5B C4B H4B 120.0 . . ?
 C3B C4B C5B 120.0 . . ?
 C3B C4B H4B 120.0 . . ?
 C4B C3B H3B 120.0 . . ?
 C4B C3B C2B 120.0 . . ?
 C2B C3B H3B 120.0 . . ?
 C3B C2B H2B 120.0 . . ?
 C1B C2B C3B 120.0 . . ?
 C1B C2B H2B 120.0 . . ?
 O1B C1B C6B 106.0(12) . . ?
 O1B C1B C2B 134.0(12) . . ?
 C2B C1B C6B 120.0 . . ?
 C6B O2B B1 101.1(13) . . ?
 C8B C7B B1 122.2(13) . . ?
 C8B C7B C12B 120.0 . . ?
 C12B C7B B1 117.7(13) . . ?
 C7B C8B H8B 120.0 . . ?
 C7B C8B C9B 120.0 . . ?
 C9B C8B H8B 120.0 . . ?
 C8B C9B H9B 120.0 . . ?
 C8B C9B C10B 120.0 . . ?
 C10B C9B H9B 120.0 . . ?
 C9B C10B H10B 120.0 . . ?
 C11B C10B C9B 120.0 . . ?
 C11B C10B H10B 120.0 . . ?
 C10B C11B H11B 120.0 . . ?
 C12B C11B C10B 120.0 . . ?
 C12B C11B H11B 120.0 . . ?
 C7B C12B H12B 120.0 . . ?
 C11B C12B C7B 120.0 . . ?
 C11B C12B H12B 120.0 . . ?
 C48B C43B B2 120.0(9) . . ?
 C48B C43B C44B 120.0 . . ?
 C44B C43B B2 119.9(9) . . ?
 C43B C48B H48B 120.0 . . ?
 C47B C48B C43B 120.0 . . ?
 C47B C48B H48B 120.0 . . ?
 C48B C47B H47B 120.0 . . ?
 C48B C47B C46B 120.0 . . ?
 C46B C47B H47B 120.0 . . ?
 C47B C46B H46B 120.0 . . ?
 C45B C46B C47B 120.0 . . ?
 C45B C46B H46B 120.0 . . ?
 C46B C45B H45B 120.0 . . ?
 C46B C45B C44B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C43B C44B H44B 120.0 . . ?
 C45B C44B C43B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 C37B O3B B2 98.8(6) . . ?
 C42B O4B B2 101.4(7) . . ?
 O3B C37B C42B 110.1(8) . . ?
 O3B C37B C38B 129.9(8) . . ?
 C42B C37B C38B 120.0 . . ?
 O4B C42B C37B 112.7(8) . . ?
 O4B C42B C41B 127.3(8) . . ?
 C41B C42B C37B 120.0 . . ?
 C42B C41B H41B 120.0 . . ?
 C40B C41B C42B 120.0 . . ?
 C40B C41B H41B 120.0 . . ?
 C41B C40B H40B 120.0 . . ?
 C41B C40B C39B 120.0 . . ?
 C39B C40B H40B 120.0 . . ?
 C40B C39B H39B 120.0 . . ?
 C40B C39B C38B 120.0 . . ?
 C38B C39B H39B 120.0 . . ?
 C37B C38B H38B 120.0 . . ?
 C39B C38B C37B 120.0 . . ?
 C39B C38B H38B 120.0 . . ?
 C3 C7 H7 120.0 . . ?
 C3 C7 C5 120.0 . . ?
 C5 C7 H7 120.0 . . ?
 C7 C3 H3 120.0 . . ?
 C4 C3 C7 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C1 C4 C3 120.0 . . ?
 C1 C4 H4 120.0 . . ?
 C4 C1 H1 120.0 . . ?
 C4 C1 C6 120.0 . . ?
 C6 C1 H1 120.0 . . ?
 C1 C6 H6 120.0 . . ?
 C1 C6 C5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 C7 C5 H5 120.0 . . ?
 C6 C5 C7 120.0 . . ?
 C6 C5 H5 120.0 . . ?
 C9 C2 H2 120.0 . . ?
 C9 C2 C10 120.0 . . ?
 C10 C2 H2 120.0 . . ?
 C2 C9 H9 120.0 . . ?
 C2 C9 C8 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C9 C8 CC 120.0 . . ?
 CC C8 H8 120.0 . . ?
 C8 CC HC 120.0 . . ?
 C11 CC C8 120.0 . . ?
 C11 CC HC 120.0 . . ?
 CC C11 H11 120.0 . . ?
 CC C11 C10 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C2 C10 H10 120.0 . . ?
 C11 C10 C2 120.0 . . ?
 C11 C10 H10 120.0 . . ?

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
 N2 C35 C36 C32 2.5(5) . . . . ?
 N2 C34 C33 C32 1.2(5) . . . . ?
 N2 B2 C43B C48B 82.5(5) . . . . ?
 N2 B2 C43B C44B -95.3(6) . . . . ?
 N2 B2 O3B C37B -96.8(6) . . . . ?
 N2 B2 O4B C42B 93.7(7) . . . . ?
 O1A C1A C2A C3A -179.8(3) . . . . ?
 O2A C6A C1A O1A 2.1(2) . . . . ?
 O2A C6A C1A C2A -177.7(2) . . . . ?
 O2A C6A C5A C4A 177.3(3) . . . . ?
 N1 C13 C14 C15 0.9(5) . . . . ?
 N1 B1 O1B C1B 94.4(16) . . . . ?
 N1 B1 O2B C6B -95.3(13) . . . . ?
 N1 B1 C7B C8B -102.2(10) . . . . ?
 N1 B1 C7B C12B 81.6(10) . . . . ?
 O4A C42A C37A O3A 2.5(3) . . . . ?
 O4A C42A C37A C38A -179.5(2) . . . . ?
 O4A C42A C41A C40A 179.4(3) . . . . ?
 O3A C37A C38A C39A 177.6(3) . . . . ?
 C35 N2 C34 C33 -0.9(5) . . . . ?
 C35 N2 B2 O4A 27.7(3) . . . . ?
 C35 N2 B2 O3A 141.9(3) . . . . ?
 C35 N2 B2 C43A -96.4(3) . . . . ?
 C35 N2 B2 C43B 84.0(5) . . . . ?
 C35 N2 B2 O3B -31.1(4) . . . . ?
 C35 N2 B2 O4B -151.6(4) . . . . ?
 C35 C36 C32 C31 174.1(3) . . . . ?
 C35 C36 C32 C33 -2.0(5) . . . . ?
 C15 C16 C17 N1 2.0(5) . . . . ?
 C15 C18 C19 C20 177.1(3) . . . . ?
 C16 C15 C14 C13 1.1(5) . . . . ?
 C16 C15 C18 C19 1.9(5) . . . . ?
 C17 N1 C13 C14 -1.5(5) . . . . ?
 C17 N1 B1 O1A 36.0(4) . . . . ?
 C17 N1 B1 O2A 148.6(3) . . . . ?
 C17 N1 B1 C7A -88.4(3) . . . . ?
 C17 N1 B1 O1B -141.1(7) . . . . ?
 C17 N1 B1 O2B -26.1(7) . . . . ?
 C17 N1 B1 C7B 93.1(7) . . . . ?
 C36 C32 C31 C30 8.8(5) . . . . ?
 C36 C32 C33 C34 0.2(5) . . . . ?
 C28 C29 C24 C25 1.2(4) . . . . ?
 C28 C29 C24 C23 -178.3(3) . . . . ?
 C28 C27 C26 C25 0.8(5) . . . . ?
 C28 C30 C31 C32 -177.6(3) . . . . ?
 C20 C29 C24 C25 -178.7(3) . . . . ?
 C20 C29 C24 C23 1.8(4) . . . . ?
 C20 C21 C22 C23 1.4(6) . . . . ?
 C13 N1 C17 C16 0.1(5) . . . . ?
 C13 N1 B1 O1A -143.9(3) . . . . ?
 C13 N1 B1 O2A -31.4(4) . . . . ?
 C13 N1 B1 C7A 91.7(3) . . . . ?
 C13 N1 B1 O1B 38.9(7) . . . . ?
 C13 N1 B1 O2B 153.9(7) . . . . ?
 C13 N1 B1 C7B -86.9(7) . . . . ?
 C14 C15 C16 C17 -2.5(5) . . . . ?
 C14 C15 C18 C19 -179.6(3) . . . . ?
 C18 C15 C16 C17 176.1(3) . . . . ?
 C18 C15 C14 C13 -177.5(3) . . . . ?
 C29 C28 C27 C26 1.6(5) . . . . ?
 C29 C28 C30 C31 138.6(3) . . . . ?
 C29 C20 C19 C18 137.8(3) . . . . ?
 C29 C20 C21 C22 1.1(5) . . . . ?
 C29 C24 C25 C26 1.1(5) . . . . ?
 C29 C24 C23 C22 0.6(5) . . . . ?
 C34 N2 C35 C36 -1.0(4) . . . . ?
 C34 N2 B2 O4A -151.2(3) . . . . ?
 C34 N2 B2 O3A -37.0(4) . . . . ?
 C34 N2 B2 C43A 84.7(3) . . . . ?
 C34 N2 B2 C43B -94.9(5) . . . . ?
 C34 N2 B2 O3B 150.1(4) . . . . ?
 C34 N2 B2 O4B 29.5(5) . . . . ?
 C27 C28 C29 C20 177.4(3) . . . . ?
 C27 C28 C29 C24 -2.5(4) . . . . ?
 C27 C28 C30 C31 -44.0(4) . . . . ?
 C30 C28 C29 C20 -5.2(5) . . . . ?
 C30 C28 C29 C24 174.9(3) . . . . ?
 C30 C28 C27 C26 -175.9(3) . . . . ?
 C31 C32 C33 C34 -176.0(3) . . . . ?
 C24 C25 C26 C27 -2.1(5) . . . . ?
 C24 C23 C22 C21 -2.2(5) . . . . ?
 C33 C32 C31 C30 -175.2(3) . . . . ?
 C19 C20 C29 C28 -4.0(5) . . . . ?
 C19 C20 C29 C24 175.8(3) . . . . ?
 C19 C20 C21 C22 -177.5(3) . . . . ?
 C25 C24 C23 C22 -178.8(3) . . . . ?
 C21 C20 C29 C28 177.5(3) . . . . ?
 C21 C20 C29 C24 -2.6(4) . . . . ?
 C21 C20 C19 C18 -43.7(4) . . . . ?
 C42A O4A B2 N2 94.8(2) . . . . ?
 C42A O4A B2 O3A -15.6(3) . . . . ?
 C42A O4A B2 C43A -147.6(3) . . . . ?
 C42A C37A C38A C39A 0.0 . . . . ?
 C37A O3A B2 N2 -95.6(3) . . . . ?
 C37A O3A B2 O4A 17.1(3) . . . . ?
 C37A O3A B2 C43A 149.3(3) . . . . ?
 C37A C42A C41A C40A 0.0 . . . . ?
 C37A C38A C39A C40A 0.0 . . . . ?
 C38A C39A C40A C41A 0.0 . . . . ?
 C39A C40A C41A C42A 0.0 . . . . ?
 C41A C42A C37A O3A -178.0(3) . . . . ?
 C41A C42A C37A C38A 0.0 . . . . ?
 C43A C44A C45A C46A 0.0 . . . . ?
 C44A C43A C48A C47A 0.0 . . . . ?
 C44A C43A B2 N2 -106.6(2) . . . . ?
 C44A C43A B2 O4A 135.5(3) . . . . ?
 C44A C43A B2 O3A 6.8(4) . . . . ?
 C44A C45A C46A C47A 0.0 . . . . ?
 C45A C46A C47A C48A 0.0 . . . . ?
 C46A C47A C48A C43A 0.0 . . . . ?
 C48A C43A C44A C45A 0.0 . . . . ?
 C48A C43A B2 N2 73.3(3) . . . . ?
 C48A C43A B2 O4A -44.6(3) . . . . ?
 C48A C43A B2 O3A -173.3(2) . . . . ?
 C6A O2A B1 O1A 18.8(3) . . . . ?
 C6A O2A B1 N1 -93.7(3) . . . . ?
 C6A O2A B1 C7A 146.6(3) . . . . ?
 C6A C1A C2A C3A 0.0 . . . . ?
 C1A O1A B1 O2A -17.6(3) . . . . ?
 C1A O1A B1 N1 93.5(3) . . . . ?
 C1A O1A B1 C7A -145.4(3) . . . . ?
 C1A C6A C5A C4A 0.0 . . . . ?
 C1A C2A C3A C4A 0.0 . . . . ?
 C2A C3A C4A C5A 0.0 . . . . ?
 C3A C4A C5A C6A 0.0 . . . . ?
 C5A C6A C1A O1A 179.9(2) . . . . ?
 C5A C6A C1A C2A 0.0 . . . . ?
 C23 C24 C25 C26 -179.4(3) . . . . ?
 C7A C12A C11A C10A 0.0 . . . . ?
 C12A C7A C8A C9A 0.0 . . . . ?
 C12A C7A B1 O1A 116.7(3) . . . . ?
 C12A C7A B1 O2A -6.9(4) . . . . ?
 C12A C7A B1 N1 -123.8(3) . . . . ?
 C12A C11A C10A C9A 0.0 . . . . ?
 C11A C10A C9A C8A 0.0 . . . . ?
 C10A C9A C8A C7A 0.0 . . . . ?
 C8A C7A C12A C11A 0.0 . . . . ?
 C8A C7A B1 O1A -63.2(3) . . . . ?
 C8A C7A B1 O2A 173.2(2) . . . . ?
 C8A C7A B1 N1 56.3(3) . . . . ?
 B2 N2 C35 C36 -179.9(3) . . . . ?
 B2 N2 C34 C33 178.0(3) . . . . ?
 B2 O4A C42A C37A 8.4(3) . . . . ?
 B2 O4A C42A C41A -171.0(2) . . . . ?
 B2 O3A C37A C42A -11.9(3) . . . . ?
 B2 O3A C37A C38A 170.4(2) . . . . ?
 B2 C43A C44A C45A 179.9(3) . . . . ?
 B2 C43A C48A C47A -179.9(3) . . . . ?
 B2 C43B C48B C47B -177.9(7) . . . . ?
 B2 C43B C44B C45B 177.9(7) . . . . ?
 B2 O3B C37B C42B -16.8(8) . . . . ?
 B2 O3B C37B C38B 166.4(7) . . . . ?
 B2 O4B C42B C37B 12.1(8) . . . . ?
 B2 O4B C42B C41B -166.6(7) . . . . ?
 B1 O1A C1A C6A 10.0(3) . . . . ?
 B1 O1A C1A C2A -170.2(2) . . . . ?
 B1 O2A C6A C1A -13.1(3) . . . . ?
 B1 O2A C6A C5A 169.4(2) . . . . ?
 B1 N1 C17 C16 -179.9(3) . . . . ?
 B1 N1 C13 C14 178.5(3) . . . . ?
 B1 C7A C12A C11A -179.9(3) . . . . ?
 B1 C7A C8A C9A 179.9(3) . . . . ?
 B1 O1B C1B C6B 7.2(19) . . . . ?
 B1 O1B C1B C2B -175.2(17) . . . . ?
 B1 C7B C8B C9B -176.1(14) . . . . ?
 B1 C7B C12B C11B 176.2(13) . . . . ?
 O1B B1 O2B C6B 16.8(17) . . . . ?
 O1B B1 C7B C8B 142.2(13) . . . . ?
 O1B B1 C7B C12B -34.0(15) . . . . ?
 C6B C5B C4B C3B 0.0 . . . . ?
 C5B C6B C1B O1B 178(2) . . . . ?
 C5B C6B C1B C2B 0.0 . . . . ?
 C5B C6B O2B B1 173.4(14) . . . . ?
 C5B C4B C3B C2B 0.0 . . . . ?
 C4B C3B C2B C1B 0.0 . . . . ?
 C3B C2B C1B O1B -177(3) . . . . ?
 C3B C2B C1B C6B 0.0 . . . . ?
 C1B C6B C5B C4B 0.0 . . . . ?
 C1B C6B O2B B1 -12.7(18) . . . . ?
 O2B B1 O1B C1B -15(2) . . . . ?
 O2B B1 C7B C8B 7.2(14) . . . . ?
 O2B B1 C7B C12B -169.0(11) . . . . ?
 O2B C6B C5B C4B 174(2) . . . . ?
 O2B C6B C1B O1B 4(2) . . . . ?
 O2B C6B C1B C2B -174(2) . . . . ?
 C7B B1 O1B C1B -152.7(15) . . . . ?
 C7B B1 O2B C6B 156.3(14) . . . . ?
 C7B C8B C9B C10B 0.0 . . . . ?
 C8B C7B C12B C11B 0.0 . . . . ?
 C8B C9B C10B C11B 0.0 . . . . ?
 C9B C10B C11B C12B 0.0 . . . . ?
 C10B C11B C12B C7B 0.0 . . . . ?
 C12B C7B C8B C9B 0.0 . . . . ?
 C43B B2 O3B C37B 153.2(6) . . . . ?
 C43B B2 O4B C42B -148.5(7) . . . . ?
 C43B C48B C47B C46B 0.0 . . . . ?
 C48B C43B C44B C45B 0.0 . . . . ?
 C48B C47B C46B C45B 0.0 . . . . ?
 C47B C46B C45B C44B 0.0 . . . . ?
 C46B C45B C44B C43B 0.0 . . . . ?
 C44B C43B C48B C47B 0.0 . . . . ?
 O3B B2 C43B C48B -166.5(5) . . . . ?
 O3B B2 C43B C44B 15.7(7) . . . . ?
 O3B B2 O4B C42B -23.2(8) . . . . ?
 O3B C37B C42B O4B 4.0(9) . . . . ?
 O3B C37B C42B C41B -177.2(9) . . . . ?
 O3B C37B C38B C39B 176.6(11) . . . . ?
 O4B B2 C43B C48B -40.8(7) . . . . ?
 O4B B2 C43B C44B 141.4(6) . . . . ?
 O4B B2 O3B C37B 25.2(8) . . . . ?
 O4B C42B C41B C40B 178.6(10) . . . . ?
 C37B C42B C41B C40B 0.0 . . . . ?
 C42B C37B C38B C39B 0.0 . . . . ?
 C42B C41B C40B C39B 0.0 . . . . ?
 C41B C40B C39B C38B 0.0 . . . . ?
 C40B C39B C38B C37B 0.0 . . . . ?
 C38B C37B C42B O4B -178.8(9) . . . . ?
 C38B C37B C42B C41B 0.0 . . . . ?
 C7 C3 C4 C1 0.0 . . . . ?
 C3 C7 C5 C6 0.0 . . . . ?
 C3 C4 C1 C6 0.0 . . . . ?
 C4 C1 C6 C5 0.0 . . . . ?
 C1 C6 C5 C7 0.0 . . . . ?
 C5 C7 C3 C4 0.0 . . . . ?
 C2 C9 C8 CC 0.0 . . . . ?
 C9 C2 C10 C11 0.0 . . . . ?
 C9 C8 CC C11 0.0 . . . . ?
 C8 CC C11 C10 0.0 . . . . ?
 CC C11 C10 C2 0.0 . . . . ?
 C10 C2 C9 C8 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_DIFMN02_mcg22_131-depnfeetbenzene
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -0.894
            Test value =     -0.800
RESPONSE: This is caused by disorder of the benzene substituent.
Repeated attempts to model the disorder, accompanied by suitable constraints
and restraints have been used without success.  Difference map shows
unequivocally that the peaks are those associated with benzene.
;
_vrf_PLAT097_mcg22_131-depnfeetbenzene
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.33 eA-3
RESPONSE: This is caused by disorder of the benzene substituent.
Repeated attempts to model the disorder, accompanied by suitable constraints
and restraints have been used without success.  Difference map shows
unequivocally that the peaks are those associated with benzene.
;
_vrf_PLAT098_mcg22_131-depnfeetbenzene
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.89 eA-3  
RESPONSE: This is caused by disorder of the benzene substituent.
Repeated attempts to model the disorder, accompanied by suitable constraints
and restraints have been used without success.  Difference map shows
unequivocally that the peaks are those associated with benzene.
;
_vrf_PLAT922_mcg22_131-depnfeetbenzene
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0095 Check  
RESPONSE: This is caused by addition of the fcf into the cif file.
Repeated attempts to resolve this issue by any method other than exclusion 
of the fcf from the cif have been unsuccessful.
;
# end Validation Reply Form

data_mcg22_167
_publcif_datablock.id '{945449a3-832e-42af-aa57-45e7a710ff95}'
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{945449a3-832e-42af-aa57-45e7a710ff95}' y y y

_audit_creation_date               2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number       '2014/7'








loop_
  _audit_author_name
  _audit_author_address

 'Christopher J. Hartwick'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;
 'Eric W. Reinheimer'
;
Rigaku Americas Corporation
9009 New Trails Dr.
The Woodlands, TX 77381
USA
;
 'Leonard R. MacGillivray'
;
Department of Chemistry
University of Iowa
305 Chemistry Building
Iowa City, IA 52242-1290
USA
;

_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H36 B2 N2 O4, C8 H10'
_chemical_formula_sum              'C56 H46 B2 N2 O4'
_chemical_formula_weight           832.57
_chemical_melting_point            ?
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'
 'B' 'B' 0.0090 0.0039 '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        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.2166(6)
_cell_length_b                     21.8540(8)
_cell_length_c                     15.1921(6)
_cell_angle_alpha                  90
_cell_angle_beta                   102.053(2)
_cell_angle_gamma                  90
_cell_volume                       4291.3(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9953
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        65.126
_cell_measurement_theta_min        3.413
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.625
_exptl_absorpt_correction_T_max    0.951
_exptl_absorpt_correction_T_min    0.818
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'yellow'
_exptl_crystal_density_diffrn      1.289
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'plate-like'
_exptl_crystal_F_000               1752
_exptl_crystal_size_max            0.359
_exptl_crystal_size_mid            0.301
_exptl_crystal_size_min            0.090
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0757
_diffrn_reflns_av_unetI/netI       0.0477
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              75117
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.074
_diffrn_reflns_theta_max           67.074
_diffrn_reflns_theta_min           3.597
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'phi- and omega-scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'Cu microfocused source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6424
_reflns_number_total               7657
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_data_collection         'APEXIII (Bruker AXS, Inc.)'
_computing_data_reduction          'SAINT V8.40B (Bruker AXS Inc., 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.731
_refine_diff_density_min           -0.597
_refine_diff_density_rms           0.066
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       733
_refine_ls_number_reflns           7657
_refine_ls_number_restraints       552
_refine_ls_R_factor_all            0.1098
_refine_ls_R_factor_gt             0.0998
_refine_ls_restrained_S_all        1.058
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1775P)²+3.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2826
_refine_ls_wR_factor_ref           0.2959
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-B1A \\sim N1-B1B
 with sigma of 0.02
 O1A-C1A \\sim O1B-C1B
 with sigma of 0.02
 O1A-B1A \\sim O1B-B1B
 with sigma of 0.02
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.02
 O2A-B1A \\sim O2B-B1B
 with sigma of 0.02
 C11A-C9A \\sim C11B-C9B
 with sigma of 0.04
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C12A-C8A \\sim C12B-C8B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C7A-C11A \\sim C7B-C11B
 with sigma of 0.04
 C12A-C7A \\sim C12B-C7B
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C12A-C10A \\sim C12B-C10B
 with sigma of 0.04
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C7A-B1A \\sim C7B-B1B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C1A-B1A \\sim C1B-B1B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C12A-B1A \\sim C12B-B1B
 with sigma of 0.04
 C6A-B1A \\sim C6B-B1B
 with sigma of 0.04
 C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 N1-O1A \\sim N1-O1B
 with sigma of 0.04
 N1-O2A \\sim N1-O2B
 with sigma of 0.04
 N1-C7A \\sim N1-C7B
 with sigma of 0.04
 C10A-C8A \\sim C10B-C8B
 with sigma of 0.04
 O1A-O2A \\sim O1B-O2B
 with sigma of 0.04
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.04
 O1A-C6A \\sim O1B-C6B
 with sigma of 0.04
 O1A-C7A \\sim O1B-C7B
 with sigma of 0.04
 B1A-C8A \\sim B1B-C8B
 with sigma of 0.04
 O2A-C1A \\sim O2B-C1B
 with sigma of 0.04
 O2A-C5A \\sim O2B-C5B
 with sigma of 0.04
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 O3A-B2 \\sim O3B-B2
 with sigma of 0.02
 B2-C48A \\sim B2-C48B
 with sigma of 0.04
 O4A-C42A \\sim O4B-C42B
 with sigma of 0.02
 O4A-B2 \\sim O4B-B2
 with sigma of 0.02
 C42A-B2 \\sim C42B-B2
 with sigma of 0.04
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C41A-C40A \\sim C41B-C40B
 with sigma of 0.02
 C42A-C37A \\sim C42B-C37B
 with sigma of 0.02
 C42A-C40A \\sim C42B-C40B
 with sigma of 0.04
 C37A-C38A \\sim C37B-C38B
 with sigma of 0.02
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C44A-C46A \\sim C44B-C46B
 with sigma of 0.04
 C44A-C43A \\sim C44B-C43B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 C40A-C38A \\sim C40B-C38B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C39A-C40A \\sim C39B-C40B
 with sigma of 0.02
 C39A-C38A \\sim C39B-C38B
 with sigma of 0.02
 C46A-C48A \\sim C46B-C48B
 with sigma of 0.04
 C43A-B2 \\sim C43B-B2
 with sigma of 0.02
 C43A-C48A \\sim C43B-C48B
 with sigma of 0.02
 C42A-C38A \\sim C42B-C38B
 with sigma of 0.04
 C37A-B2 \\sim C37B-B2
 with sigma of 0.04
 C44A-B2 \\sim C44B-B2
 with sigma of 0.04
 C44A-C48A \\sim C44B-C48B
 with sigma of 0.04
 C46A-C45A \\sim C46B-C45B
 with sigma of 0.02
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 C47A-C45A \\sim C47B-C45B
 with sigma of 0.04
 O3A-C42A \\sim O3B-C42B
 with sigma of 0.04
 O3A-C38A \\sim O3B-C38B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 O4A-C37A \\sim O4B-C37B
 with sigma of 0.04
 C41A-C37A \\sim C41B-C37B
 with sigma of 0.04
 C41A-C39A \\sim C41B-C39B
 with sigma of 0.04
 O3A-C37A \\sim O3B-C37B
 with sigma of 0.02
 C47A-C46A \\sim C47B-C46B
 with sigma of 0.02
 C47A-C48A \\sim C47B-C48B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1A, C7A, C9A, O2A, C11A, C6A, B1A, C1A, C12A, C2A, C10A, C3A, C8A, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1B, C7B, C9B, C6B, C11B, C5B, B1B, C4B, C12B, C3B, C10B, C2B, C8B, O2B, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45A, C43A, O3A, O4A, C42A, C47A, C37A, C38A, C39A, C40A, C41A, C48A, C46A,
 C44A, B1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C43B, O4B, C40B, C47B, C42B, C38B, C45B, B1B, C37B, C7B, C41B, C39B, O3B,
 C44B, C46B, C48B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, C50, H50, C49, C51, C54, H51, C52, C53, H53, C56, H52
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C56, C50, H50, C49, C51, C54, C55, H51, C52, H54, C53, H52, H53, H56A, H56B,
 H56C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(C1B)=Sof(C6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=
 Sof(C2B)=Sof(H2B)=Sof(O2B)=Sof(O1B)=Sof(C7B)=Sof(C12B)=Sof(H12B)=Sof(C11B)=
 Sof(H11B)=Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(H8B)=Sof(B1B)=1-
 FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(C6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=
 Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(B1A)=
 FVAR(1)
 Sof(O4B)=Sof(C37B)=Sof(C42B)=Sof(C41B)=Sof(H41B)=Sof(C40B)=Sof(H40B)=
 Sof(C39B)=Sof(H39B)=Sof(C38B)=Sof(H38B)=Sof(O3B)=Sof(C43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=
 Sof(H48B)=1-FVAR(2)
 Sof(O3A)=Sof(O4A)=Sof(C42A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(C48A)=Sof(H48A)=
 Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=
 Sof(H44A)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C36(H36), C35(H35), C30(H30), C16(H16), C31(H31), C19(H19),
 C34(H34), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A), C18(H18), C14(H14),
 C33(H33), C13(H13), C21(H21), C23(H23), C27(H27), C2A(H2A), C3A(H3A), C4A(H4A),
  C5A(H5A), C48A(H48A), C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A),
 C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C22(H22), C25(H25),
 C26(H26), C5B(H5B), C4B(H4B), C3B(H3B), C2B(H2B), C12B(H12B), C11B(H11B),
 C10B(H10B), C9B(H9B), C8B(H8B), C41B(H41B), C40B(H40B), C39B(H39B), C38B(H38B),
  C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54)
5.c Fitted hexagon refined as free rotating group:
 C42A(C37A,C38A,C39A,C40A,C41A), C6A(C1A,C2A,C3A,C4A,C5A), C43A(C48A,C47A,C46A,
 C45A,C44A), C7A(C12A,C11A,C10A,C9A,C8A), C1B(C6B,C5B,C4B,C3B,C2B), C7B(C12B,
 C11B,C10B,C9B,C8B), C37B(C42B,C41B,C40B,C39B,C38B), C43B(C44B,C45B,C46B,C47B,
 C48B), C49(C50,C51,C52,C53,C54)
5.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 N2 N 0.27958(18) 0.77224(10) 0.63358(15) 0.0467(6) Uani 1 1 d . . . . .
 N1 N 0.7334(2) 0.76896(11) 0.64366(16) 0.0518(6) Uani 1 1 d D . . . .
 O1A O 0.6773(2) 0.68943(11) 0.74297(16) 0.0555(6) Uani 0.843(3) 1 d D U P A 1
 O2A O 0.8108(2) 0.66582(13) 0.66668(18) 0.0625(7) Uani 0.843(3) 1 d D U P A 1
 O3A O 0.2474(2) 0.75209(13) 0.78371(19) 0.0482(7) Uani 0.664(3) 1 d D U P B 1
 C32 C 0.2767(3) 0.86379(14) 0.50459(19) 0.0563(8) Uani 1 1 d . . . . .
 O4A O 0.3932(2) 0.70460(12) 0.74680(17) 0.0429(7) Uani 0.664(3) 1 d D U P B 1
 C17 C 0.6517(3) 0.80581(13) 0.64723(19) 0.0524(7) Uani 1 1 d . . . . .
 H17 H 0.6152 0.7998 0.6941 0.063 Uiso 1 1 calc R U . . .
 C36 C 0.3538(3) 0.81911(13) 0.52080(19) 0.0568(8) Uani 1 1 d . . . . .
 H36 H 0.4067 0.8190 0.4870 0.068 Uiso 1 1 calc R U . . .
 C35 C 0.3534(3) 0.77544(13) 0.58524(18) 0.0511(7) Uani 1 1 d . . . . .
 H35 H 0.4077 0.7462 0.5962 0.061 Uiso 1 1 calc R U . . .
 C30 C 0.3430(3) 0.92174(13) 0.38644(18) 0.0617(9) Uani 1 1 d . . . . .
 H30 H 0.3925 0.8905 0.3847 0.074 Uiso 1 1 calc R U . . .
 C15 C 0.6708(3) 0.85998(13) 0.5144(2) 0.0564(8) Uani 1 1 d . . . . .
 C16 C 0.6200(3) 0.85139(13) 0.58574(19) 0.0544(7) Uani 1 1 d . . . . .
 H16 H 0.5637 0.8771 0.5914 0.065 Uiso 1 1 calc R U . . .
 C31 C 0.2769(3) 0.91537(14) 0.4425(2) 0.0626(9) Uani 1 1 d . . . . .
 H31 H 0.2267 0.9466 0.4418 0.075 Uiso 1 1 calc R U . . .
 C28 C 0.3408(3) 0.97598(13) 0.32729(19) 0.0661(10) Uani 1 1 d . . . . .
 C29 C 0.4341(3) 1.00490(13) 0.31423(19) 0.0656(10) Uani 1 1 d . . . . .
 C19 C 0.5600(3) 0.94459(13) 0.43514(19) 0.0611(9) Uani 1 1 d . . . . .
 H19 H 0.5178 0.9434 0.4786 0.073 Uiso 1 1 calc R U . . .
 C34 C 0.2028(2) 0.81392(15) 0.6178(2) 0.0571(7) Uani 1 1 d . . . . .
 H34 H 0.1493 0.8116 0.6508 0.069 Uiso 1 1 calc R U . . .
 C42A C 0.4214(3) 0.74177(13) 0.81788(17) 0.0426(9) Uani 0.664(3) 1 d DG U P B
 1
 C37A C 0.33594(19) 0.77141(17) 0.8380(2) 0.0441(8) Uani 0.664(3) 1 d DG U P B
 1
 C38A C 0.3487(2) 0.81241(15) 0.9094(3) 0.0495(10) Uani 0.664(3) 1 d DG U P B
 1
 H38A H 0.2903 0.8327 0.9232 0.059 Uiso 0.664(3) 1 calc R U P B 1
 C39A C 0.4470(3) 0.82377(13) 0.96071(18) 0.0520(9) Uani 0.664(3) 1 d DG U P B
 1
 H39A H 0.4557 0.8518 1.0095 0.062 Uiso 0.664(3) 1 calc R U P B 1
 C40A C 0.53240(19) 0.79413(17) 0.9406(2) 0.0512(10) Uani 0.664(3) 1 d DG U P B
 1
 H40A H 0.5995 0.8019 0.9757 0.061 Uiso 0.664(3) 1 calc R U P B 1
 C41A C 0.5196(2) 0.75313(16) 0.8692(3) 0.0464(10) Uani 0.664(3) 1 d DG U P B
 1
 H41A H 0.5780 0.7329 0.8554 0.056 Uiso 0.664(3) 1 calc R U P B 1
 C20 C 0.5367(3) 0.99045(13) 0.3621(2) 0.0665(10) Uani 1 1 d . . . . .
 C18 C 0.6382(3) 0.90487(15) 0.4424(2) 0.0631(9) Uani 1 1 d . . . . .
 H18 H 0.6766 0.9058 0.3961 0.076 Uiso 1 1 calc R U . . .
 C14 C 0.7546(3) 0.82146(18) 0.5122(2) 0.0691(9) Uani 1 1 d . . . . .
 H14 H 0.7915 0.8257 0.4651 0.083 Uiso 1 1 calc R U . . .
 C33 C 0.1996(3) 0.85978(15) 0.5551(2) 0.0627(8) Uani 1 1 d . . . . .
 H33 H 0.1449 0.8888 0.5462 0.075 Uiso 1 1 calc R U . . .
 C13 C 0.7842(3) 0.77763(18) 0.5771(2) 0.0655(9) Uani 1 1 d . . . . .
 H13 H 0.8424 0.7527 0.5747 0.079 Uiso 1 1 calc R U . . .
 C21 C 0.6207(4) 1.02127(15) 0.3425(2) 0.0798(12) Uani 1 1 d . . . . .
 H21 H 0.6883 1.0111 0.3745 0.096 Uiso 1 1 calc R U . . .
 C23 C 0.5120(5) 1.08296(15) 0.2314(2) 0.0861(14) Uani 1 1 d . . . . .
 H23 H 0.5038 1.1147 0.1878 0.103 Uiso 1 1 calc R U . . .
 C27 C 0.2453(4) 0.99657(17) 0.2808(2) 0.0786(12) Uani 1 1 d . . . . .
 H27 H 0.1837 0.9780 0.2909 0.094 Uiso 1 1 calc R U . . .
 C6A C 0.72965(18) 0.62773(12) 0.6415(2) 0.0598(8) Uani 0.843(3) 1 d DG U P A
 1
 C1A C 0.6525(3) 0.64038(11) 0.68858(17) 0.0560(8) Uani 0.843(3) 1 d DG U P A
 1
 C2A C 0.5643(2) 0.60412(15) 0.6760(2) 0.0633(9) Uani 0.843(3) 1 d DG U P A 1
 H2A H 0.5116 0.6128 0.7081 0.076 Uiso 0.843(3) 1 calc R U P A 1
 C3A C 0.5531(2) 0.55519(14) 0.6162(2) 0.0741(10) Uani 0.843(3) 1 d DG U P A 1
 H3A H 0.4928 0.5304 0.6076 0.089 Uiso 0.843(3) 1 calc R U P A 1
 C4A C 0.6303(3) 0.54254(13) 0.5691(2) 0.0776(12) Uani 0.843(3) 1 d DG U P A 1
 H4A H 0.6227 0.5091 0.5283 0.093 Uiso 0.843(3) 1 calc R U P A 1
 C5A C 0.7185(2) 0.57880(15) 0.5818(2) 0.0716(11) Uani 0.843(3) 1 d DG U P A 1
 H5A H 0.7712 0.5702 0.5496 0.086 Uiso 0.843(3) 1 calc R U P A 1
 C24 C 0.4243(4) 1.05314(14) 0.2482(2) 0.0781(12) Uani 1 1 d . . . . .
 C43A C 0.2118(3) 0.66199(14) 0.6671(2) 0.0486(9) Uani 0.664(3) 1 d DG U P B
 1
 C48A C 0.1152(3) 0.65304(17) 0.6876(3) 0.0755(16) Uani 0.664(3) 1 d DG U P B
 1
 H48A H 0.0920 0.6795 0.7289 0.091 Uiso 0.664(3) 1 calc R U P B 1
 C47A C 0.0525(3) 0.6053(2) 0.6478(4) 0.089(2) Uani 0.664(3) 1 d DG U P B 1
 H47A H -0.0136 0.5992 0.6618 0.107 Uiso 0.664(3) 1 calc R U P B 1
 C46A C 0.0864(3) 0.56655(18) 0.5874(3) 0.0706(16) Uani 0.664(3) 1 d DG U P B
 1
 H46A H 0.0435 0.5339 0.5601 0.085 Uiso 0.664(3) 1 calc R U P B 1
 C45A C 0.1830(3) 0.57549(15) 0.5669(2) 0.0621(12) Uani 0.664(3) 1 d DG U P B
 1
 H45A H 0.2062 0.5490 0.5256 0.075 Uiso 0.664(3) 1 calc R U P B 1
 C44A C 0.2457(2) 0.62321(17) 0.6067(3) 0.0537(11) Uani 0.664(3) 1 d DG U P B
 1
 H44A H 0.3117 0.6293 0.5927 0.064 Uiso 0.664(3) 1 calc R U P B 1
 B2 B 0.2845(2) 0.71894(14) 0.71363(19) 0.0430(7) Uani 1 1 d D . . . .
 C7A C 0.8584(2) 0.74178(14) 0.80188(17) 0.0608(8) Uani 0.843(3) 1 d DG U P A
 1
 C12A C 0.83079(16) 0.78708(14) 0.85665(19) 0.0585(9) Uani 0.843(3) 1 d DG U P A
 1
 H12A H 0.7619 0.8022 0.8453 0.070 Uiso 0.843(3) 1 calc R U P A 1
 C11A C 0.9040(2) 0.81023(15) 0.92811(18) 0.0687(10) Uani 0.843(3) 1 d DG U P A
 1
 H11A H 0.8852 0.8412 0.9655 0.082 Uiso 0.843(3) 1 calc R U P A 1
 C10A C 1.0048(2) 0.7881(2) 0.9448(2) 0.0883(16) Uani 0.843(3) 1 d DG U P A 1
 H10A H 1.0549 0.8039 0.9936 0.106 Uiso 0.843(3) 1 calc R U P A 1
 C9A C 1.0324(2) 0.7428(2) 0.8900(3) 0.127(3) Uani 0.843(3) 1 d DG U P A 1
 H9A H 1.1013 0.7276 0.9014 0.153 Uiso 0.843(3) 1 calc R U P A 1
 C8A C 0.9591(3) 0.71962(19) 0.8186(2) 0.119(2) Uani 0.843(3) 1 d DG U P A 1
 H8A H 0.9780 0.6887 0.7811 0.143 Uiso 0.843(3) 1 calc R U P A 1
 C22 C 0.6084(5) 1.06748(17) 0.2761(3) 0.0907(15) Uani 1 1 d . . . . .
 H22 H 0.6672 1.0875 0.2628 0.109 Uiso 1 1 calc R U . . .
 C25 C 0.3247(5) 1.07120(17) 0.2013(2) 0.0854(14) Uani 1 1 d . . . . .
 H25 H 0.3186 1.1023 0.1568 0.102 Uiso 1 1 calc R U . . .
 B1A B 0.7724(6) 0.7144(3) 0.7189(4) 0.0548(9) Uani 0.843(3) 1 d D U P A 1
 C26 C 0.2391(5) 1.04542(19) 0.2182(3) 0.0908(15) Uani 1 1 d . . . . .
 H26 H 0.1733 1.0599 0.1879 0.109 Uiso 1 1 calc R U . . .
 C1B C 0.9147(9) 0.7426(7) 0.8112(8) 0.056(4) Uani 0.157(3) 1 d DG U P A 2
 C6B C 0.8281(7) 0.7591(7) 0.8442(9) 0.050(4) Uani 0.157(3) 1 d DG U P A 2
 C5B C 0.8393(8) 0.7941(6) 0.9221(9) 0.052(4) Uani 0.157(3) 1 d DG U P A 2
 H5B H 0.7801 0.8053 0.9447 0.062 Uiso 0.157(3) 1 calc R U P A 2
 C4B C 0.9372(10) 0.8125(7) 0.9670(8) 0.060(5) Uani 0.157(3) 1 d DG U P A 2
 H4B H 0.9449 0.8363 1.0203 0.072 Uiso 0.157(3) 1 calc R U P A 2
 C3B C 1.0238(7) 0.7959(8) 0.9340(10) 0.061(6) Uani 0.157(3) 1 d DG U P A 2
 H3B H 1.0907 0.8085 0.9647 0.074 Uiso 0.157(3) 1 calc R U P A 2
 C2B C 1.0126(7) 0.7610(8) 0.8561(9) 0.056(4) Uani 0.157(3) 1 d DG U P A 2
 H2B H 1.0718 0.7497 0.8335 0.067 Uiso 0.157(3) 1 calc R U P A 2
 O2B O 0.7375(8) 0.7373(5) 0.7949(7) 0.045(3) Uani 0.157(3) 1 d D U P A 2
 O1B O 0.8824(8) 0.7094(5) 0.7363(7) 0.049(3) Uani 0.157(3) 1 d D U P A 2
 C7B C 0.7036(10) 0.6523(4) 0.6661(8) 0.044(3) Uani 0.157(3) 1 d DG U P A 2
 C12B C 0.7397(8) 0.6215(6) 0.5988(9) 0.047(3) Uani 0.157(3) 1 d DG U P A 2
 H12B H 0.7992 0.6359 0.5794 0.057 Uiso 0.157(3) 1 calc R U P A 2
 C11B C 0.6886(11) 0.5694(6) 0.5598(8) 0.054(4) Uani 0.157(3) 1 d DG U P A 2
 H11B H 0.7132 0.5483 0.5138 0.064 Uiso 0.157(3) 1 calc R U P A 2
 C10B C 0.6015(11) 0.5483(5) 0.5882(9) 0.044(3) Uani 0.157(3) 1 d DG U P A 2
 H10B H 0.5666 0.5127 0.5616 0.053 Uiso 0.157(3) 1 calc R U P A 2
 C9B C 0.5655(8) 0.5791(7) 0.6556(9) 0.050(4) Uani 0.157(3) 1 d DG U P A 2
 H9B H 0.5060 0.5646 0.6750 0.060 Uiso 0.157(3) 1 calc R U P A 2
 C8B C 0.6165(10) 0.6312(6) 0.6945(7) 0.041(3) Uani 0.157(3) 1 d DG U P A 2
 H8B H 0.5919 0.6523 0.7406 0.049 Uiso 0.157(3) 1 calc R U P A 2
 B1B B 0.7677(17) 0.7114(8) 0.7146(13) 0.047(3) Uani 0.157(3) 1 d D U P A 2
 O4B O 0.1818(4) 0.7028(3) 0.7236(4) 0.0493(14) Uani 0.336(3) 1 d D U P B 2
 C37B C 0.2465(4) 0.6324(3) 0.6418(5) 0.0402(15) Uani 0.336(3) 1 d DG U P B 2
 C42B C 0.1602(5) 0.6528(3) 0.6721(4) 0.0490(19) Uani 0.336(3) 1 d DG U P B 2
 C41B C 0.0660(4) 0.6228(4) 0.6455(6) 0.067(3) Uani 0.336(3) 1 d DG U P B 2
 H41B H 0.0069 0.6367 0.6662 0.080 Uiso 0.336(3) 1 calc R U P B 2
 C40B C 0.0581(4) 0.5724(4) 0.5886(7) 0.076(4) Uani 0.336(3) 1 d DG U P B 2
 H40B H -0.0062 0.5519 0.5704 0.092 Uiso 0.336(3) 1 calc R U P B 2
 C39B C 0.1445(5) 0.5520(3) 0.5583(5) 0.058(2) Uani 0.336(3) 1 d DG U P B 2
 H39B H 0.1391 0.5176 0.5195 0.070 Uiso 0.336(3) 1 calc R U P B 2
 C38B C 0.2387(4) 0.5820(3) 0.5850(4) 0.0489(18) Uani 0.336(3) 1 d DG U P B 2
 H38B H 0.2977 0.5680 0.5643 0.059 Uiso 0.336(3) 1 calc R U P B 2
 O3B O 0.3303(4) 0.6665(2) 0.6780(3) 0.0398(12) Uani 0.336(3) 1 d D U P B 2
 C43B C 0.3625(5) 0.7528(3) 0.8032(3) 0.0410(15) Uani 0.336(3) 1 d DG U P B 2
 C44B C 0.3226(3) 0.7968(3) 0.8526(5) 0.0447(17) Uani 0.336(3) 1 d DG U P B 2
 H44B H 0.2514 0.8073 0.8370 0.054 Uiso 0.336(3) 1 calc R U P B 2
 C45B C 0.3871(6) 0.8255(3) 0.9248(4) 0.0509(19) Uani 0.336(3) 1 d DG U P B 2
 H45B H 0.3598 0.8556 0.9586 0.061 Uiso 0.336(3) 1 calc R U P B 2
 C46B C 0.4913(6) 0.8102(3) 0.9476(4) 0.0486(18) Uani 0.336(3) 1 d DG U P B 2
 H46B H 0.5354 0.8298 0.9970 0.058 Uiso 0.336(3) 1 calc R U P B 2
 C47B C 0.5312(3) 0.7662(4) 0.8982(5) 0.053(2) Uani 0.336(3) 1 d DG U P B 2
 H47B H 0.6025 0.7557 0.9138 0.063 Uiso 0.336(3) 1 calc R U P B 2
 C48B C 0.4668(6) 0.7374(3) 0.8260(4) 0.0425(17) Uani 0.336(3) 1 d DG U P B 2
 H48B H 0.4940 0.7074 0.7922 0.051 Uiso 0.336(3) 1 calc R U P B 2
 C49 C 0.0469(6) 0.9921(3) 0.6596(5) 0.189(4) Uani 1 1 d G U . . .
 C50 C 0.1268(6) 0.9945(3) 0.7352(6) 0.173(3) Uani 1 1 d G U . . .
 H50 H 0.1723 1.0286 0.7445 0.208 Uiso 1 1 calc R U . . .
 C51 C 0.1403(5) 0.9469(4) 0.7973(4) 0.187(4) Uani 1 1 d G U . . .
 H51 H 0.1950 0.9485 0.8489 0.224 Uiso 1 1 calc R U . . .
 C52 C 0.0739(6) 0.8969(3) 0.7837(5) 0.195(4) Uani 1 1 d G U . . .
 H52 H 0.0831 0.8643 0.8261 0.234 Uiso 1 1 calc R U . . .
 C53 C -0.0061(5) 0.8945(3) 0.7081(6) 0.193(4) Uani 1 1 d G U . . .
 H53 H -0.0515 0.8603 0.6988 0.231 Uiso 1 1 calc R U . . .
 C54 C -0.0196(4) 0.9421(4) 0.6460(5) 0.197(4) Uani 1 1 d G U . . .
 H54 H -0.0742 0.9404 0.5944 0.237 Uiso 1 1 calc R U . . .
 C56 C 0.0809(11) 1.0836(5) 0.6147(9) 0.223(5) Uani 1 1 d . U . . .
 H56A H 0.1273 1.0912 0.5733 0.334 Uiso 1 1 calc R U . . .
 H56B H 0.1216 1.0799 0.6762 0.334 Uiso 1 1 calc R U . . .
 H56C H 0.0321 1.1177 0.6116 0.334 Uiso 1 1 calc R U . . .
 C55 C 0.0286(16) 1.0318(7) 0.5915(13) 0.322(10) Uani 1 1 d . U . . .
 H55A H -0.0464 1.0407 0.5749 0.387 Uiso 1 1 calc R U . . .
 H55B H 0.0498 1.0137 0.5384 0.387 Uiso 1 1 calc R U . . .


_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
 N2 C35 1.340(4) . ?
 N2 C34 1.348(4) . ?
 N2 B2 1.675(4) . ?
 N1 C17 1.357(4) . ?
 N1 C13 1.339(4) . ?
 N1 B1A 1.657(5) . ?
 N1 B1B 1.657(17) . ?
 O1A C1A 1.351(3) . ?
 O1A B1A 1.484(8) . ?
 O2A C6A 1.349(4) . ?
 O2A B1A 1.478(7) . ?
 O3A C37A 1.351(3) . ?
 O3A B2 1.455(4) . ?
 C32 C36 1.396(5) . ?
 C32 C31 1.471(4) . ?
 C32 C33 1.401(5) . ?
 O4A C42A 1.340(3) . ?
 O4A B2 1.454(4) . ?
 C17 H17 0.9500 . ?
 C17 C16 1.370(4) . ?
 C36 H36 0.9500 . ?
 C36 C35 1.368(4) . ?
 C35 H35 0.9500 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.347(5) . ?
 C30 C28 1.484(4) . ?
 C15 C16 1.402(4) . ?
 C15 C18 1.465(4) . ?
 C15 C14 1.397(5) . ?
 C16 H16 0.9500 . ?
 C31 H31 0.9500 . ?
 C28 C29 1.436(6) . ?
 C28 C27 1.387(6) . ?
 C29 C20 1.434(6) . ?
 C29 C24 1.442(4) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.479(4) . ?
 C19 C18 1.336(5) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.377(5) . ?
 C42A C37A 1.3900 . ?
 C42A C41A 1.3900 . ?
 C37A C38A 1.3900 . ?
 C38A H38A 0.9500 . ?
 C38A C39A 1.3900 . ?
 C39A H39A 0.9500 . ?
 C39A C40A 1.3900 . ?
 C40A H40A 0.9500 . ?
 C40A C41A 1.3900 . ?
 C41A H41A 0.9500 . ?
 C20 C21 1.382(6) . ?
 C18 H18 0.9500 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.372(5) . ?
 C33 H33 0.9500 . ?
 C13 H13 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.413(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.398(7) . ?
 C23 C22 1.355(7) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.421(5) . ?
 C6A C1A 1.3900 . ?
 C6A C5A 1.3900 . ?
 C1A C2A 1.3900 . ?
 C2A H2A 0.9500 . ?
 C2A C3A 1.3900 . ?
 C3A H3A 0.9500 . ?
 C3A C4A 1.3900 . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.3900 . ?
 C5A H5A 0.9500 . ?
 C24 C25 1.417(7) . ?
 C43A C48A 1.3900 . ?
 C43A C44A 1.3900 . ?
 C43A B2 1.640(4) . ?
 C48A H48A 0.9500 . ?
 C48A C47A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C46A 1.3900 . ?
 C46A H46A 0.9500 . ?
 C46A C45A 1.3900 . ?
 C45A H45A 0.9500 . ?
 C45A C44A 1.3900 . ?
 C44A H44A 0.9500 . ?
 B2 O4B 1.441(6) . ?
 B2 O3B 1.453(5) . ?
 B2 C43B 1.695(5) . ?
 C7A C12A 1.3900 . ?
 C7A C8A 1.3900 . ?
 C7A B1A 1.624(7) . ?
 C12A H12A 0.9500 . ?
 C12A C11A 1.3900 . ?
 C11A H11A 0.9500 . ?
 C11A C10A 1.3900 . ?
 C10A H10A 0.9500 . ?
 C10A C9A 1.3900 . ?
 C9A H9A 0.9500 . ?
 C9A C8A 1.3900 . ?
 C8A H8A 0.9500 . ?
 C22 H22 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.335(7) . ?
 C26 H26 0.9500 . ?
 C1B C6B 1.3900 . ?
 C1B C2B 1.3900 . ?
 C1B O1B 1.342(11) . ?
 C6B C5B 1.3900 . ?
 C6B O2B 1.360(11) . ?
 C5B H5B 0.9500 . ?
 C5B C4B 1.3900 . ?
 C4B H4B 0.9500 . ?
 C4B C3B 1.3900 . ?
 C3B H3B 0.9500 . ?
 C3B C2B 1.3900 . ?
 C2B H2B 0.9500 . ?
 O2B B1B 1.47(2) . ?
 O1B B1B 1.48(2) . ?
 C7B C12B 1.3900 . ?
 C7B C8B 1.3900 . ?
 C7B B1B 1.633(18) . ?
 C12B H12B 0.9500 . ?
 C12B C11B 1.3900 . ?
 C11B H11B 0.9500 . ?
 C11B C10B 1.3900 . ?
 C10B H10B 0.9500 . ?
 C10B C9B 1.3900 . ?
 C9B H9B 0.9500 . ?
 C9B C8B 1.3900 . ?
 C8B H8B 0.9500 . ?
 O4B C42B 1.341(7) . ?
 C37B C42B 1.3900 . ?
 C37B C38B 1.3900 . ?
 C37B O3B 1.353(6) . ?
 C42B C41B 1.3900 . ?
 C41B H41B 0.9500 . ?
 C41B C40B 1.3900 . ?
 C40B H40B 0.9500 . ?
 C40B C39B 1.3900 . ?
 C39B H39B 0.9500 . ?
 C39B C38B 1.3900 . ?
 C38B H38B 0.9500 . ?
 C43B C44B 1.3900 . ?
 C43B C48B 1.3900 . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.3900 . ?
 C46B H46B 0.9500 . ?
 C46B C47B 1.3900 . ?
 C47B H47B 0.9500 . ?
 C47B C48B 1.3900 . ?
 C48B H48B 0.9500 . ?
 C49 C50 1.3900 . ?
 C49 C54 1.3900 . ?
 C49 C55 1.334(16) . ?
 C50 H50 0.9500 . ?
 C50 C51 1.3900 . ?
 C51 H51 0.9500 . ?
 C51 C52 1.3900 . ?
 C52 H52 0.9500 . ?
 C52 C53 1.3900 . ?
 C53 H53 0.9500 . ?
 C53 C54 1.3900 . ?
 C54 H54 0.9500 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C56 C55 1.335(16) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?

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
 C35 N2 C34 118.4(3) . . ?
 C35 N2 B2 120.8(2) . . ?
 C34 N2 B2 120.9(2) . . ?
 C17 N1 B1A 122.3(3) . . ?
 C17 N1 B1B 122.4(9) . . ?
 C13 N1 C17 118.3(3) . . ?
 C13 N1 B1A 119.3(3) . . ?
 C13 N1 B1B 119.1(9) . . ?
 C1A O1A B1A 104.6(3) . . ?
 C6A O2A B1A 104.7(4) . . ?
 C37A O3A B2 102.7(3) . . ?
 C36 C32 C31 123.3(3) . . ?
 C36 C32 C33 116.6(3) . . ?
 C33 C32 C31 120.0(3) . . ?
 C42A O4A B2 103.7(3) . . ?
 N1 C17 H17 118.8 . . ?
 N1 C17 C16 122.5(3) . . ?
 C16 C17 H17 118.8 . . ?
 C32 C36 H36 119.9 . . ?
 C35 C36 C32 120.2(3) . . ?
 C35 C36 H36 119.9 . . ?
 N2 C35 C36 122.7(3) . . ?
 N2 C35 H35 118.6 . . ?
 C36 C35 H35 118.6 . . ?
 C31 C30 H30 118.9 . . ?
 C31 C30 C28 122.1(3) . . ?
 C28 C30 H30 118.9 . . ?
 C16 C15 C18 123.6(3) . . ?
 C14 C15 C16 116.6(3) . . ?
 C14 C15 C18 119.8(3) . . ?
 C17 C16 C15 119.8(3) . . ?
 C17 C16 H16 120.1 . . ?
 C15 C16 H16 120.1 . . ?
 C32 C31 H31 117.5 . . ?
 C30 C31 C32 125.0(3) . . ?
 C30 C31 H31 117.5 . . ?
 C29 C28 C30 121.8(3) . . ?
 C27 C28 C30 117.9(4) . . ?
 C27 C28 C29 120.3(3) . . ?
 C28 C29 C24 117.6(4) . . ?
 C20 C29 C28 125.6(3) . . ?
 C20 C29 C24 116.8(4) . . ?
 C20 C19 H19 118.7 . . ?
 C18 C19 H19 118.7 . . ?
 C18 C19 C20 122.6(3) . . ?
 N2 C34 H34 119.1 . . ?
 N2 C34 C33 121.9(3) . . ?
 C33 C34 H34 119.1 . . ?
 O4A C42A C37A 111.0(3) . . ?
 O4A C42A C41A 129.0(3) . . ?
 C37A C42A C41A 120.0 . . ?
 O3A C37A C42A 111.1(3) . . ?
 O3A C37A C38A 128.8(3) . . ?
 C38A C37A C42A 120.0 . . ?
 C37A C38A H38A 120.0 . . ?
 C37A C38A C39A 120.0 . . ?
 C39A C38A H38A 120.0 . . ?
 C38A C39A H39A 120.0 . . ?
 C40A C39A C38A 120.0 . . ?
 C40A C39A H39A 120.0 . . ?
 C39A C40A H40A 120.0 . . ?
 C41A C40A C39A 120.0 . . ?
 C41A C40A H40A 120.0 . . ?
 C42A C41A H41A 120.0 . . ?
 C40A C41A C42A 120.0 . . ?
 C40A C41A H41A 120.0 . . ?
 C29 C20 C19 123.8(3) . . ?
 C21 C20 C29 120.0(3) . . ?
 C21 C20 C19 116.1(4) . . ?
 C15 C18 H18 116.6 . . ?
 C19 C18 C15 126.8(3) . . ?
 C19 C18 H18 116.6 . . ?
 C15 C14 H14 119.6 . . ?
 C13 C14 C15 120.8(3) . . ?
 C13 C14 H14 119.6 . . ?
 C32 C33 H33 119.9 . . ?
 C34 C33 C32 120.3(3) . . ?
 C34 C33 H33 119.9 . . ?
 N1 C13 C14 122.0(3) . . ?
 N1 C13 H13 119.0 . . ?
 C14 C13 H13 119.0 . . ?
 C20 C21 H21 119.2 . . ?
 C20 C21 C22 121.6(5) . . ?
 C22 C21 H21 119.2 . . ?
 C24 C23 H23 119.3 . . ?
 C22 C23 H23 119.3 . . ?
 C22 C23 C24 121.4(3) . . ?
 C28 C27 H27 119.9 . . ?
 C28 C27 C26 120.2(5) . . ?
 C26 C27 H27 119.9 . . ?
 O2A C6A C1A 110.9(3) . . ?
 O2A C6A C5A 129.0(3) . . ?
 C1A C6A C5A 120.0 . . ?
 O1A C1A C6A 111.2(3) . . ?
 O1A C1A C2A 128.8(3) . . ?
 C6A C1A C2A 120.0 . . ?
 C1A C2A H2A 120.0 . . ?
 C1A C2A C3A 120.0 . . ?
 C3A C2A H2A 120.0 . . ?
 C2A C3A H3A 120.0 . . ?
 C4A C3A C2A 120.0 . . ?
 C4A C3A H3A 120.0 . . ?
 C3A C4A H4A 120.0 . . ?
 C3A C4A C5A 120.0 . . ?
 C5A C4A H4A 120.0 . . ?
 C6A C5A H5A 120.0 . . ?
 C4A C5A C6A 120.0 . . ?
 C4A C5A H5A 120.0 . . ?
 C23 C24 C29 120.7(4) . . ?
 C23 C24 C25 119.8(3) . . ?
 C25 C24 C29 119.5(4) . . ?
 C48A C43A C44A 120.0 . . ?
 C48A C43A B2 119.6(3) . . ?
 C44A C43A B2 120.4(3) . . ?
 C43A C48A H48A 120.0 . . ?
 C47A C48A C43A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C48A C47A C46A 120.0 . . ?
 C46A C47A H47A 120.0 . . ?
 C47A C46A H46A 120.0 . . ?
 C45A C46A C47A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C46A C45A H45A 120.0 . . ?
 C46A C45A C44A 120.0 . . ?
 C44A C45A H45A 120.0 . . ?
 C43A C44A H44A 120.0 . . ?
 C45A C44A C43A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 N2 B2 C43B 101.8(3) . . ?
 O3A B2 N2 102.5(2) . . ?
 O3A B2 C43A 115.9(3) . . ?
 O4A B2 N2 106.7(2) . . ?
 O4A B2 O3A 108.3(2) . . ?
 O4A B2 C43A 115.7(3) . . ?
 C43A B2 N2 106.5(2) . . ?
 O4B B2 N2 110.6(3) . . ?
 O4B B2 O3B 108.7(4) . . ?
 O4B B2 C43B 116.8(4) . . ?
 O3B B2 N2 103.6(3) . . ?
 O3B B2 C43B 114.4(4) . . ?
 C12A C7A C8A 120.0 . . ?
 C12A C7A B1A 119.9(3) . . ?
 C8A C7A B1A 120.1(3) . . ?
 C7A C12A H12A 120.0 . . ?
 C11A C12A C7A 120.0 . . ?
 C11A C12A H12A 120.0 . . ?
 C12A C11A H11A 120.0 . . ?
 C12A C11A C10A 120.0 . . ?
 C10A C11A H11A 120.0 . . ?
 C11A C10A H10A 120.0 . . ?
 C9A C10A C11A 120.0 . . ?
 C9A C10A H10A 120.0 . . ?
 C10A C9A H9A 120.0 . . ?
 C10A C9A C8A 120.0 . . ?
 C8A C9A H9A 120.0 . . ?
 C7A C8A H8A 120.0 . . ?
 C9A C8A C7A 120.0 . . ?
 C9A C8A H8A 120.0 . . ?
 C21 C22 H22 120.3 . . ?
 C23 C22 C21 119.5(5) . . ?
 C23 C22 H22 120.3 . . ?
 C24 C25 H25 119.3 . . ?
 C26 C25 C24 121.4(3) . . ?
 C26 C25 H25 119.3 . . ?
 O1A B1A N1 106.1(4) . . ?
 O1A B1A C7A 115.8(4) . . ?
 O2A B1A N1 103.8(4) . . ?
 O2A B1A O1A 105.7(4) . . ?
 O2A B1A C7A 114.7(4) . . ?
 C7A B1A N1 109.7(4) . . ?
 C27 C26 H26 119.5 . . ?
 C25 C26 C27 120.9(5) . . ?
 C25 C26 H26 119.5 . . ?
 C6B C1B C2B 120.0 . . ?
 O1B C1B C6B 107.8(9) . . ?
 O1B C1B C2B 132.2(9) . . ?
 C1B C6B C5B 120.0 . . ?
 O2B C6B C1B 114.0(9) . . ?
 O2B C6B C5B 126.0(9) . . ?
 C6B C5B H5B 120.0 . . ?
 C4B C5B C6B 120.0 . . ?
 C4B C5B H5B 120.0 . . ?
 C5B C4B H4B 120.0 . . ?
 C3B C4B C5B 120.0 . . ?
 C3B C4B H4B 120.0 . . ?
 C4B C3B H3B 120.0 . . ?
 C2B C3B C4B 120.0 . . ?
 C2B C3B H3B 120.0 . . ?
 C1B C2B H2B 120.0 . . ?
 C3B C2B C1B 120.0 . . ?
 C3B C2B H2B 120.0 . . ?
 C6B O2B B1B 103.4(11) . . ?
 C1B O1B B1B 107.6(11) . . ?
 C12B C7B C8B 120.0 . . ?
 C12B C7B B1B 119.4(12) . . ?
 C8B C7B B1B 120.6(12) . . ?
 C7B C12B H12B 120.0 . . ?
 C7B C12B C11B 120.0 . . ?
 C11B C12B H12B 120.0 . . ?
 C12B C11B H11B 120.0 . . ?
 C10B C11B C12B 120.0 . . ?
 C10B C11B H11B 120.0 . . ?
 C11B C10B H10B 120.0 . . ?
 C11B C10B C9B 120.0 . . ?
 C9B C10B H10B 120.0 . . ?
 C10B C9B H9B 120.0 . . ?
 C8B C9B C10B 120.0 . . ?
 C8B C9B H9B 120.0 . . ?
 C7B C8B H8B 120.0 . . ?
 C9B C8B C7B 120.0 . . ?
 C9B C8B H8B 120.0 . . ?
 O2B B1B N1 99.3(12) . . ?
 O2B B1B O1B 105.6(12) . . ?
 O2B B1B C7B 118.2(15) . . ?
 O1B B1B N1 107.1(13) . . ?
 O1B B1B C7B 119.1(14) . . ?
 C7B B1B N1 105.2(11) . . ?
 C42B O4B B2 103.2(5) . . ?
 C42B C37B C38B 120.0 . . ?
 O3B C37B C42B 110.4(5) . . ?
 O3B C37B C38B 129.6(5) . . ?
 O4B C42B C37B 111.4(5) . . ?
 O4B C42B C41B 128.6(5) . . ?
 C41B C42B C37B 120.0 . . ?
 C42B C41B H41B 120.0 . . ?
 C42B C41B C40B 120.0 . . ?
 C40B C41B H41B 120.0 . . ?
 C41B C40B H40B 120.0 . . ?
 C39B C40B C41B 120.0 . . ?
 C39B C40B H40B 120.0 . . ?
 C40B C39B H39B 120.0 . . ?
 C40B C39B C38B 120.0 . . ?
 C38B C39B H39B 120.0 . . ?
 C37B C38B H38B 120.0 . . ?
 C39B C38B C37B 120.0 . . ?
 C39B C38B H38B 120.0 . . ?
 C37B O3B B2 102.5(4) . . ?
 C44B C43B B2 120.0(5) . . ?
 C44B C43B C48B 120.0 . . ?
 C48B C43B B2 120.0(5) . . ?
 C43B C44B H44B 120.0 . . ?
 C43B C44B C45B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C44B C45B C46B 120.0 . . ?
 C46B C45B H45B 120.0 . . ?
 C45B C46B H46B 120.0 . . ?
 C47B C46B C45B 120.0 . . ?
 C47B C46B H46B 120.0 . . ?
 C46B C47B H47B 120.0 . . ?
 C48B C47B C46B 120.0 . . ?
 C48B C47B H47B 120.0 . . ?
 C43B C48B H48B 120.0 . . ?
 C47B C48B C43B 120.0 . . ?
 C47B C48B H48B 120.0 . . ?
 C50 C49 C54 120.0 . . ?
 C55 C49 C50 126.9(10) . . ?
 C55 C49 C54 113.0(10) . . ?
 C49 C50 H50 120.0 . . ?
 C51 C50 C49 120.0 . . ?
 C51 C50 H50 120.0 . . ?
 C50 C51 H51 120.0 . . ?
 C50 C51 C52 120.0 . . ?
 C52 C51 H51 120.0 . . ?
 C51 C52 H52 120.0 . . ?
 C53 C52 C51 120.0 . . ?
 C53 C52 H52 120.0 . . ?
 C52 C53 H53 120.0 . . ?
 C52 C53 C54 120.0 . . ?
 C54 C53 H53 120.0 . . ?
 C49 C54 H54 120.0 . . ?
 C53 C54 C49 120.0 . . ?
 C53 C54 H54 120.0 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 C49 C55 C56 110.3(15) . . ?
 C49 C55 H55A 109.6 . . ?
 C49 C55 H55B 109.6 . . ?
 C56 C55 H55A 109.6 . . ?
 C56 C55 H55B 109.6 . . ?
 H55A C55 H55B 108.1 . . ?

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
 N2 C34 C33 C32 0.9(5) . . . . ?
 N2 B2 O4B C42B 95.8(5) . . . . ?
 N2 B2 O3B C37B -98.1(4) . . . . ?
 N2 B2 C43B C44B 79.6(4) . . . . ?
 N2 B2 C43B C48B -99.0(4) . . . . ?
 N1 C17 C16 C15 1.9(5) . . . . ?
 O1A C1A C2A C3A 180.0(3) . . . . ?
 O2A C6A C1A O1A 3.4(3) . . . . ?
 O2A C6A C1A C2A -176.6(3) . . . . ?
 O2A C6A C5A C4A 175.9(3) . . . . ?
 O3A C37A C38A C39A 176.3(3) . . . . ?
 C32 C36 C35 N2 1.7(5) . . . . ?
 O4A C42A C37A O3A 3.5(3) . . . . ?
 O4A C42A C37A C38A -179.6(3) . . . . ?
 O4A C42A C41A C40A 179.5(3) . . . . ?
 C17 N1 C13 C14 -1.4(5) . . . . ?
 C17 N1 B1A O1A 35.5(5) . . . . ?
 C17 N1 B1A O2A 146.7(3) . . . . ?
 C17 N1 B1A C7A -90.3(5) . . . . ?
 C17 N1 B1B O2B -32.3(14) . . . . ?
 C17 N1 B1B O1B -141.9(9) . . . . ?
 C17 N1 B1B C7B 90.4(12) . . . . ?
 C36 C32 C31 C30 8.5(5) . . . . ?
 C36 C32 C33 C34 0.7(5) . . . . ?
 C35 N2 C34 C33 -1.2(4) . . . . ?
 C35 N2 B2 O3A 141.8(3) . . . . ?
 C35 N2 B2 O4A 28.1(3) . . . . ?
 C35 N2 B2 C43A -96.0(3) . . . . ?
 C35 N2 B2 O4B -150.6(3) . . . . ?
 C35 N2 B2 O3B -34.3(4) . . . . ?
 C35 N2 B2 C43B 84.7(4) . . . . ?
 C30 C28 C29 C20 -7.2(4) . . . . ?
 C30 C28 C29 C24 173.5(2) . . . . ?
 C30 C28 C27 C26 -175.3(3) . . . . ?
 C15 C14 C13 N1 1.4(6) . . . . ?
 C16 C15 C18 C19 2.3(5) . . . . ?
 C16 C15 C14 C13 0.2(5) . . . . ?
 C31 C32 C36 C35 174.3(3) . . . . ?
 C31 C32 C33 C34 -175.6(3) . . . . ?
 C31 C30 C28 C29 138.7(3) . . . . ?
 C31 C30 C28 C27 -44.4(4) . . . . ?
 C28 C30 C31 C32 -178.2(3) . . . . ?
 C28 C29 C20 C19 -2.6(4) . . . . ?
 C28 C29 C20 C21 179.3(3) . . . . ?
 C28 C29 C24 C23 -179.4(3) . . . . ?
 C28 C29 C24 C25 1.8(4) . . . . ?
 C28 C27 C26 C25 1.7(6) . . . . ?
 C29 C28 C27 C26 1.7(5) . . . . ?
 C29 C20 C21 C22 0.3(5) . . . . ?
 C29 C24 C25 C26 1.5(5) . . . . ?
 C19 C20 C21 C22 -178.0(3) . . . . ?
 C34 N2 C35 C36 0.0(4) . . . . ?
 C34 N2 B2 O3A -36.4(3) . . . . ?
 C34 N2 B2 O4A -150.1(3) . . . . ?
 C34 N2 B2 C43A 85.7(3) . . . . ?
 C34 N2 B2 O4B 31.2(4) . . . . ?
 C34 N2 B2 O3B 147.5(3) . . . . ?
 C34 N2 B2 C43B -93.6(4) . . . . ?
 C42A O4A B2 N2 93.6(2) . . . . ?
 C42A O4A B2 O3A -16.2(3) . . . . ?
 C42A O4A B2 C43A -148.2(3) . . . . ?
 C42A C37A C38A C39A 0.0 . . . . ?
 C37A O3A B2 N2 -94.6(3) . . . . ?
 C37A O3A B2 O4A 18.0(3) . . . . ?
 C37A O3A B2 C43A 149.9(3) . . . . ?
 C37A C42A C41A C40A 0.0 . . . . ?
 C37A C38A C39A C40A 0.0 . . . . ?
 C38A C39A C40A C41A 0.0 . . . . ?
 C39A C40A C41A C42A 0.0 . . . . ?
 C41A C42A C37A O3A -176.9(3) . . . . ?
 C41A C42A C37A C38A 0.0 . . . . ?
 C20 C29 C24 C23 1.3(4) . . . . ?
 C20 C29 C24 C25 -177.5(3) . . . . ?
 C20 C19 C18 C15 176.7(3) . . . . ?
 C20 C21 C22 C23 1.3(6) . . . . ?
 C18 C15 C16 C17 176.0(3) . . . . ?
 C18 C15 C14 C13 -177.7(3) . . . . ?
 C18 C19 C20 C29 137.8(3) . . . . ?
 C18 C19 C20 C21 -44.0(4) . . . . ?
 C14 C15 C16 C17 -1.8(5) . . . . ?
 C14 C15 C18 C19 180.0(3) . . . . ?
 C33 C32 C36 C35 -1.9(5) . . . . ?
 C33 C32 C31 C30 -175.4(3) . . . . ?
 C13 N1 C17 C16 -0.3(5) . . . . ?
 C13 N1 B1A O1A -145.0(4) . . . . ?
 C13 N1 B1A O2A -33.8(6) . . . . ?
 C13 N1 B1A C7A 89.2(5) . . . . ?
 C13 N1 B1B O2B 151.5(8) . . . . ?
 C13 N1 B1B O1B 41.9(14) . . . . ?
 C13 N1 B1B C7B -85.8(13) . . . . ?
 C23 C24 C25 C26 -177.3(3) . . . . ?
 C27 C28 C29 C20 175.9(3) . . . . ?
 C27 C28 C29 C24 -3.3(4) . . . . ?
 C6A O2A B1A N1 -94.5(4) . . . . ?
 C6A O2A B1A O1A 17.0(4) . . . . ?
 C6A O2A B1A C7A 145.8(4) . . . . ?
 C6A C1A C2A C3A 0.0 . . . . ?
 C1A O1A B1A N1 94.8(4) . . . . ?
 C1A O1A B1A O2A -15.0(4) . . . . ?
 C1A O1A B1A C7A -143.2(3) . . . . ?
 C1A C6A C5A C4A 0.0 . . . . ?
 C1A C2A C3A C4A 0.0 . . . . ?
 C2A C3A C4A C5A 0.0 . . . . ?
 C3A C4A C5A C6A 0.0 . . . . ?
 C5A C6A C1A O1A -180.0(2) . . . . ?
 C5A C6A C1A C2A 0.0 . . . . ?
 C24 C29 C20 C19 176.7(3) . . . . ?
 C24 C29 C20 C21 -1.5(4) . . . . ?
 C24 C23 C22 C21 -1.5(6) . . . . ?
 C24 C25 C26 C27 -3.3(6) . . . . ?
 C43A C48A C47A C46A 0.0 . . . . ?
 C48A C43A C44A C45A 0.0 . . . . ?
 C48A C43A B2 N2 -105.4(3) . . . . ?
 C48A C43A B2 O3A 7.9(4) . . . . ?
 C48A C43A B2 O4A 136.2(3) . . . . ?
 C48A C47A C46A C45A 0.0 . . . . ?
 C47A C46A C45A C44A 0.0 . . . . ?
 C46A C45A C44A C43A 0.0 . . . . ?
 C44A C43A C48A C47A 0.0 . . . . ?
 C44A C43A B2 N2 73.8(3) . . . . ?
 C44A C43A B2 O3A -172.9(2) . . . . ?
 C44A C43A B2 O4A -44.6(3) . . . . ?
 B2 N2 C35 C36 -178.4(3) . . . . ?
 B2 N2 C34 C33 177.1(3) . . . . ?
 B2 O3A C37A C42A -13.2(3) . . . . ?
 B2 O3A C37A C38A 170.3(2) . . . . ?
 B2 O4A C42A C37A 8.1(3) . . . . ?
 B2 O4A C42A C41A -171.5(2) . . . . ?
 B2 C43A C48A C47A 179.3(3) . . . . ?
 B2 C43A C44A C45A -179.2(3) . . . . ?
 B2 O4B C42B C37B 8.4(6) . . . . ?
 B2 O4B C42B C41B -169.4(5) . . . . ?
 B2 C43B C44B C45B -178.6(4) . . . . ?
 B2 C43B C48B C47B 178.6(4) . . . . ?
 C7A C12A C11A C10A 0.0 . . . . ?
 C12A C7A C8A C9A 0.0 . . . . ?
 C12A C7A B1A N1 64.6(5) . . . . ?
 C12A C7A B1A O1A -55.4(4) . . . . ?
 C12A C7A B1A O2A -179.0(3) . . . . ?
 C12A C11A C10A C9A 0.0 . . . . ?
 C11A C10A C9A C8A 0.0 . . . . ?
 C10A C9A C8A C7A 0.0 . . . . ?
 C8A C7A C12A C11A 0.0 . . . . ?
 C8A C7A B1A N1 -115.9(4) . . . . ?
 C8A C7A B1A O1A 124.1(4) . . . . ?
 C8A C7A B1A O2A 0.5(5) . . . . ?
 C22 C23 C24 C29 0.2(5) . . . . ?
 C22 C23 C24 C25 179.0(3) . . . . ?
 B1A N1 C17 C16 179.2(4) . . . . ?
 B1A N1 C13 C14 179.1(4) . . . . ?
 B1A O1A C1A C6A 7.7(3) . . . . ?
 B1A O1A C1A C2A -172.3(3) . . . . ?
 B1A O2A C6A C1A -12.9(3) . . . . ?
 B1A O2A C6A C5A 170.9(2) . . . . ?
 B1A C7A C12A C11A 179.5(3) . . . . ?
 B1A C7A C8A C9A -179.5(4) . . . . ?
 C1B C6B C5B C4B 0.0 . . . . ?
 C1B C6B O2B B1B -8.7(14) . . . . ?
 C1B O1B B1B N1 93.0(15) . . . . ?
 C1B O1B B1B O2B -12.2(16) . . . . ?
 C1B O1B B1B C7B -148.0(14) . . . . ?
 C6B C1B C2B C3B 0.0 . . . . ?
 C6B C1B O1B B1B 7.1(14) . . . . ?
 C6B C5B C4B C3B 0.0 . . . . ?
 C6B O2B B1B N1 -98.6(13) . . . . ?
 C6B O2B B1B O1B 12.2(15) . . . . ?
 C6B O2B B1B C7B 148.5(13) . . . . ?
 C5B C6B O2B B1B 172.5(12) . . . . ?
 C5B C4B C3B C2B 0.0 . . . . ?
 C4B C3B C2B C1B 0.0 . . . . ?
 C2B C1B C6B C5B 0.0 . . . . ?
 C2B C1B C6B O2B -178.9(15) . . . . ?
 C2B C1B O1B B1B -172.9(13) . . . . ?
 O2B C6B C5B C4B 178.8(17) . . . . ?
 O1B C1B C6B C5B 180.0(14) . . . . ?
 O1B C1B C6B O2B 1.1(13) . . . . ?
 O1B C1B C2B C3B 180.0(18) . . . . ?
 C7B C12B C11B C10B 0.0 . . . . ?
 C12B C7B C8B C9B 0.0 . . . . ?
 C12B C7B B1B N1 79.8(14) . . . . ?
 C12B C7B B1B O2B -170.6(11) . . . . ?
 C12B C7B B1B O1B -40.3(17) . . . . ?
 C12B C11B C10B C9B 0.0 . . . . ?
 C11B C10B C9B C8B 0.0 . . . . ?
 C10B C9B C8B C7B 0.0 . . . . ?
 C8B C7B C12B C11B 0.0 . . . . ?
 C8B C7B B1B N1 -103.2(13) . . . . ?
 C8B C7B B1B O2B 6.4(18) . . . . ?
 C8B C7B B1B O1B 136.8(13) . . . . ?
 B1B N1 C17 C16 -176.5(8) . . . . ?
 B1B N1 C13 C14 174.9(8) . . . . ?
 B1B C7B C12B C11B 177.0(12) . . . . ?
 B1B C7B C8B C9B -177.0(12) . . . . ?
 O4B B2 O3B C37B 19.6(5) . . . . ?
 O4B B2 C43B C44B -40.9(5) . . . . ?
 O4B B2 C43B C48B 140.5(4) . . . . ?
 O4B C42B C41B C40B 177.6(7) . . . . ?
 C37B C42B C41B C40B 0.0 . . . . ?
 C42B C37B C38B C39B 0.0 . . . . ?
 C42B C37B O3B B2 -14.3(5) . . . . ?
 C42B C41B C40B C39B 0.0 . . . . ?
 C41B C40B C39B C38B 0.0 . . . . ?
 C40B C39B C38B C37B 0.0 . . . . ?
 C38B C37B C42B O4B -177.9(6) . . . . ?
 C38B C37B C42B C41B 0.0 . . . . ?
 C38B C37B O3B B2 168.0(5) . . . . ?
 O3B B2 O4B C42B -17.3(6) . . . . ?
 O3B B2 C43B C44B -169.5(4) . . . . ?
 O3B B2 C43B C48B 12.0(5) . . . . ?
 O3B C37B C42B O4B 4.1(7) . . . . ?
 O3B C37B C42B C41B -177.9(6) . . . . ?
 O3B C37B C38B C39B 177.5(8) . . . . ?
 C43B B2 O4B C42B -148.5(5) . . . . ?
 C43B B2 O3B C37B 152.0(4) . . . . ?
 C43B C44B C45B C46B 0.0 . . . . ?
 C44B C43B C48B C47B 0.0 . . . . ?
 C44B C45B C46B C47B 0.0 . . . . ?
 C45B C46B C47B C48B 0.0 . . . . ?
 C46B C47B C48B C43B 0.0 . . . . ?
 C48B C43B C44B C45B 0.0 . . . . ?
 C49 C50 C51 C52 0.0 . . . . ?
 C50 C49 C54 C53 0.0 . . . . ?
 C50 C49 C55 C56 -16(2) . . . . ?
 C50 C51 C52 C53 0.0 . . . . ?
 C51 C52 C53 C54 0.0 . . . . ?
 C52 C53 C54 C49 0.0 . . . . ?
 C54 C49 C50 C51 0.0 . . . . ?
 C54 C49 C55 C56 168.7(13) . . . . ?
 C55 C49 C50 C51 -175.0(13) . . . . ?
 C55 C49 C54 C53 175.6(12) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT411_mcg22_167
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PROBLEM: Short Inter H...H Contact  H55B     ..H55B     .       1.68 Ang.  
RESPONSE: This is caused by disorder of the ethylbenzene substituent.
Repeated attempts to model the disorder, accompanied by suitable constraints
and restraints have been used without success.  Difference map shows
unequivocally that the peaks are those associated with ethylbenzene.
;
_vrf_PLAT412_mcg22_167
;
PROBLEM: Short Intra XH3 .. XHn     H50      ..H56B     .       1.58 Ang.  
RESPONSE: This is caused by disorder of the ethylbenzene substituent.
Repeated attempts to model the disorder, accompanied by suitable constraints
and restraints have been used without success.  Difference map shows
unequivocally that the peaks are those associated with ethylbenzene.
;
_vrf_PLAT922_mcg22_167
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0118 Check  
RESPONSE: This is caused by addition of the fcf into the cif file.
Repeated attempts to resolve this issue by any method other than exclusion 
of the fcf from the cif have been unsuccessful.
;
# end Validation Reply Form

loop_
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_publcif_funding_html
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