# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zh081
_audit_block_doi                 10.5517/ccdc.csd.cc2g7chl
_database_code_depnum_ccdc_archive 'CCDC 2271199'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H44 N2 O2, 0.5(C7 H8)'
_chemical_formula_sum            'C52.50 H48 N2 O2'
_chemical_formula_weight         738.93
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8194(12)
_cell_length_b                   17.511(2)
_cell_length_c                   22.118(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.445(2)
_cell_angle_gamma                90
_cell_volume                     3771.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      2.191
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0463 before and 0.0432 after correction.
The ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1572
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of hexane and toluene  and DCM by slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53394
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7318
_reflns_number_total             8984
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     2317
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.009
_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)+(0.0459P)²+5.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1649
_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
 C32A-C29A \\sim C32-C29
 with sigma of 0.01
 C31-C32 \\sim C31A-C32A
 with sigma of 0.01
 O2-C12 \\sim O3-C11A
 with sigma of 0.01
 C31-C35 \\sim C31A-C35A \\sim C32A-C25A
 with sigma of 0.01
 N2-C35 \\sim N2A-C35A
 with sigma of 0.01
 N2A-C40A \\sim N2-C40
 with sigma of 0.01
 C35-C25 \\sim C35A-C25A
 with sigma of 0.01
 C29A-C25A \\sim C29-C25
 with sigma of 0.01
 C35-C29 \\sim C35A-C29A
 with sigma of 0.01
 N1-C12 \\sim N12-C11A \\sim N1-C11 \\sim N12-C12A
 with sigma of 0.01
 O46-C12A \\sim O1-C11
 with sigma of 0.01
 C46-C41 \\sim C46A-C41A
 with sigma of 0.01
 C46-C30 \\sim C46A-C30A
 with sigma of 0.01
 C30-C41 \\sim C30A-C41A
 with sigma of 0.01
 C35A-C40A \\sim C40-C35
 with sigma of 0.01
 C31-C29 \\sim C31A-C29A
 with sigma of 0.01
 C35A-C31A \\sim C25A-C31A
 with sigma of 0.01
 C40-C39 \\sim C40A-C39
 with sigma of 0.01
 C41A-C42 \\sim C42-C41
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C56 \\sim H56A \\sim H56B \\sim H56C \\sim C50 \\sim C51 \\sim C55 \\sim H51
\\sim C52 \\sim C54 \\sim H55 \\sim H52 \\sim C53 \\sim H53 \\sim H54: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C21) = Uanis(C16A)
Uanis(C12) = Uanis(C11A)
Uanis(N2A) = Uanis(N2)
Uanis(C19A) = Uanis(C13)
Uanis(C32A) = Uanis(C32)
Uanis(C40) = Uanis(C40A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C11, C12, C13, C14, C15, C16, C17, C18, C19, N2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, N2A}
6. Others
 Sof(H36A)=Sof(H45A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(N2A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(C26A)=Sof(C25A)=Sof(C24A)=Sof(H24A)=Sof(C30A)=
 Sof(C29A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C46A)=Sof(C41A)=Sof(C35A)=Sof(O3)=Sof(C40A)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(N12)=
 Sof(O46)=1-FVAR(1)
 Sof(N1)=Sof(O1)=Sof(O2)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(C19)=Sof(N2)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H36)=
 Sof(C40)=Sof(C41)=Sof(H45)=Sof(C46)=FVAR(1)
 Fixed Sof: C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C50(0.5) C51(0.5) H51(0.5)
 C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5)
7.a Free rotating group:
 C56(C50,C51,C52,C53,C54,C55)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C20(H20),
 C21(H21), C24(H24), C28(H28), C36(H36), C36(H36A), C37(H37), C38(H38),
 C43(H43), C44(H44), C45(H45), C45(H45A), C14A(H14A), C15A(H15A), C16A(H16A),
 C20A(H20A), C21A(H21A), C28A(H28A), C24A(H24A), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F),
 C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C56(H56A,H56B,H56C)
;
_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
C1 C 0.7036(3) 0.21325(14) 0.09820(14) 0.0385(6) Uani 1 1 d . U . . .
H1A H 0.725870 0.161435 0.113055 0.058 Uiso 1 1 calc R U . . .
H1B H 0.624179 0.211487 0.066451 0.058 Uiso 1 1 calc R U . . .
H1C H 0.681826 0.245175 0.132055 0.058 Uiso 1 1 calc R U . . .
C2 C 0.9473(3) 0.25349(17) 0.12394(13) 0.0402(6) Uani 1 1 d . U . . .
H2A H 0.921041 0.287367 0.155740 0.060 Uiso 1 1 calc R U . . .
H2B H 1.028074 0.274415 0.107953 0.060 Uiso 1 1 calc R U . . .
H2C H 0.969170 0.202755 0.141225 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8705(4) 0.19305(15) 0.02303(14) 0.0474(8) Uani 1 1 d . U . . .
H3A H 0.886554 0.141884 0.040454 0.071 Uiso 1 1 calc R U . . .
H3B H 0.955062 0.212068 0.009209 0.071 Uiso 1 1 calc R U . . .
H3C H 0.797522 0.190683 -0.011639 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8270(3) 0.24710(13) 0.07170(11) 0.0291(5) Uani 1 1 d . U . . .
C5 C 0.7960(2) 0.32692(12) 0.04488(10) 0.0231(4) Uani 1 1 d . U . . .
C6 C 0.6844(2) 0.37057(13) 0.05815(11) 0.0262(5) Uani 1 1 d . U . . .
H6 H 0.622594 0.349654 0.083403 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6622(2) 0.44401(13) 0.03507(11) 0.0263(5) Uani 1 1 d . U . . .
H7 H 0.586158 0.472985 0.044722 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7514(2) 0.47475(12) -0.00199(10) 0.0233(4) Uani 1 1 d . U . . .
C9 C 0.8622(2) 0.43308(12) -0.01615(11) 0.0243(4) Uani 1 1 d . U . . .
H9 H 0.922890 0.454216 -0.041808 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8843(2) 0.35974(13) 0.00749(11) 0.0253(5) Uani 1 1 d . U . . .
H10 H 0.961161 0.331388 -0.002048 0.030 Uiso 1 1 calc R U . . .
N1 N 0.7323(14) 0.5524(3) -0.02492(17) 0.0214(16) Uani 0.886(2) 1 d D U P A 1
O1 O 0.7897(9) 0.5959(4) 0.0731(2) 0.0313(11) Uani 0.886(2) 1 d D U P A 1
O2 O 0.6707(3) 0.51152(13) -0.12223(11) 0.0305(5) Uani 0.886(2) 1 d D U P A 1
C11 C 0.7530(10) 0.6103(2) 0.0198(2) 0.0218(9) Uani 0.886(2) 1 d D U P A 1
C12 C 0.6935(3) 0.56543(15) -0.08769(13) 0.0212(5) Uani 0.886(2) 1 d D U P A 1
C13 C 0.7267(4) 0.68961(19) -0.00189(12) 0.0211(6) Uani 0.886(2) 1 d D U P A 1
C14 C 0.7331(3) 0.74795(16) 0.04018(15) 0.0262(6) Uani 0.886(2) 1 d D U P A 1
H14 H 0.752585 0.736559 0.082404 0.031 Uiso 0.886(2) 1 calc R U P A 1
C15 C 0.7110(3) 0.82414(15) 0.02135(15) 0.0286(6) Uani 0.886(2) 1 d D U P A 1
H15 H 0.711350 0.863626 0.050827 0.034 Uiso 0.886(2) 1 calc R U P A 1
C16 C 0.6888(3) 0.84145(16) -0.03989(17) 0.0243(6) Uani 0.886(2) 1 d D U P A 1
H16 H 0.675944 0.893202 -0.052210 0.029 Uiso 0.886(2) 1 calc R U P A 1
C17 C 0.6849(2) 0.78356(17) -0.08490(13) 0.0199(5) Uani 0.886(2) 1 d D U P A 1
C18 C 0.6985(3) 0.70609(15) -0.06484(13) 0.0190(6) Uani 0.886(2) 1 d D U P A 1
C19 C 0.6825(3) 0.64653(17) -0.10799(13) 0.0197(6) Uani 0.886(2) 1 d D U P A 1
N2 N 0.6308(2) 1.11759(14) -0.20062(10) 0.0197(5) Uani 0.886(2) 1 d D U P A 1
C20 C 0.6542(2) 0.66275(15) -0.16914(12) 0.0212(5) Uani 0.886(2) 1 d . U P A 1
H20 H 0.640680 0.622258 -0.197869 0.025 Uiso 0.886(2) 1 calc R U P A 1
C21 C 0.6453(3) 0.73903(15) -0.18948(13) 0.0216(6) Uani 0.886(2) 1 d . U P A 1
H21 H 0.626990 0.749252 -0.231935 0.026 Uiso 0.886(2) 1 calc R U P A 1
C22 C 0.6626(2) 0.79935(13) -0.14880(11) 0.0202(5) Uani 0.886(2) 1 d . U P A 1
C23 C 0.6604(2) 0.88036(13) -0.16987(11) 0.0213(5) Uani 0.886(2) 1 d . U P A 1
C24 C 0.7700(2) 0.92813(13) -0.15025(12) 0.0222(5) Uani 0.886(2) 1 d . U P A 1
H24 H 0.848868 0.906978 -0.126794 0.027 Uiso 0.886(2) 1 calc R U P A 1
C25 C 0.7689(2) 1.00624(14) -0.16366(13) 0.0207(5) Uani 0.886(2) 1 d D U P A 1
C26 C 0.6499(2) 1.03720(13) -0.19617(13) 0.0197(5) Uani 0.886(2) 1 d . U P A 1
C27 C 0.5457(2) 0.98798(13) -0.22406(12) 0.0205(5) Uani 0.886(2) 1 d . U P A 1
C28 C 0.5518(2) 0.91049(13) -0.20954(12) 0.0221(5) Uani 0.886(2) 1 d . U P A 1
H28 H 0.480448 0.877556 -0.227024 0.027 Uiso 0.886(2) 1 calc R U P A 1
C29 C 0.8977(3) 1.05255(16) -0.14535(14) 0.0222(6) Uani 0.886(2) 1 d D U P A 1
C30 C 0.4370(3) 1.02120(14) -0.27199(14) 0.0212(5) Uani 0.886(2) 1 d D U P A 1
C31 C 0.9512(3) 1.03867(16) -0.07753(13) 0.0294(6) Uani 0.886(2) 1 d D U P A 1
H31A H 0.977425 0.984946 -0.071529 0.044 Uiso 0.886(2) 1 calc R U P A 1
H31B H 0.878746 1.051058 -0.052538 0.044 Uiso 0.886(2) 1 calc R U P A 1
H31C H 1.031300 1.071205 -0.065460 0.044 Uiso 0.886(2) 1 calc R U P A 1
C32 C 1.0091(4) 1.0255(3) -0.18430(19) 0.0316(8) Uani 0.886(2) 1 d D U P A 1
H32A H 1.091877 1.056756 -0.174663 0.047 Uiso 0.886(2) 1 calc R U P A 1
H32B H 0.974357 1.030866 -0.227668 0.047 Uiso 0.886(2) 1 calc R U P A 1
H32C H 1.031435 0.971853 -0.175183 0.047 Uiso 0.886(2) 1 calc R U P A 1
C33 C 0.5047(3) 1.03469(15) -0.33062(13) 0.0257(5) Uani 0.886(2) 1 d . U P A 1
H33A H 0.579440 1.071806 -0.322173 0.039 Uiso 0.886(2) 1 calc R U P A 1
H33B H 0.435911 1.054435 -0.362893 0.039 Uiso 0.886(2) 1 calc R U P A 1
H33C H 0.541545 0.986360 -0.343857 0.039 Uiso 0.886(2) 1 calc R U P A 1
C34 C 0.3149(3) 0.96680(15) -0.28749(14) 0.0264(6) Uani 0.886(2) 1 d . U P A 1
H34A H 0.270265 0.957981 -0.250963 0.040 Uiso 0.886(2) 1 calc R U P A 1
H34B H 0.347642 0.918088 -0.301984 0.040 Uiso 0.886(2) 1 calc R U P A 1
H34C H 0.248812 0.989584 -0.319426 0.040 Uiso 0.886(2) 1 calc R U P A 1
C35 C 0.8685(3) 1.13794(15) -0.15433(17) 0.0221(6) Uani 0.886(2) 1 d D U P A 1
C36 C 0.9775(2) 1.19037(14) -0.13799(11) 0.0283(5) Uani 1 1 d . U . . .
H36 H 1.067836 1.171180 -0.127031 0.034 Uiso 0.886(2) 1 calc R U P A 1
H36A H 1.068662 1.171063 -0.133941 0.034 Uiso 0.114(2) 1 calc R U P A 2
C37 C 0.9563(2) 1.26888(14) -0.13754(11) 0.0291(5) Uani 1 1 d . U . . .
H37 H 1.031119 1.303187 -0.128554 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8237(2) 1.29551(13) -0.15047(10) 0.0270(5) Uani 1 1 d . U . . .
H38 H 0.807172 1.348733 -0.147449 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7132(2) 1.24702(12) -0.16783(10) 0.0231(4) Uani 1 1 d D U . . .
C40 C 0.7366(3) 1.16748(13) -0.17416(11) 0.0197(6) Uani 0.886(2) 1 d D U P A 1
C41 C 0.4952(3) 1.14689(15) -0.21714(18) 0.0194(7) Uani 0.886(2) 1 d D U P A 1
C42 C 0.4635(2) 1.22227(12) -0.20204(10) 0.0237(4) Uani 1 1 d D U . . .
C43 C 0.3265(2) 1.24534(13) -0.21448(11) 0.0274(5) Uani 1 1 d . U . . .
H43 H 0.302309 1.295845 -0.204367 0.033 Uiso 1 1 calc R U . . .
C44 C 0.2255(2) 1.19684(14) -0.24101(12) 0.0297(5) Uani 1 1 d . U . . .
H44 H 0.132454 1.213090 -0.247369 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2610(2) 1.12369(14) -0.25848(12) 0.0300(5) Uani 1 1 d . U . . .
H45 H 0.191502 1.090870 -0.277796 0.036 Uiso 0.886(2) 1 calc R U P A 1
H45A H 0.203045 1.092696 -0.286157 0.036 Uiso 0.114(2) 1 calc R U P A 2
C46 C 0.3944(3) 1.09810(16) -0.24831(14) 0.0208(6) Uani 0.886(2) 1 d D U P A 1
C47 C 0.5699(2) 1.28127(12) -0.17669(10) 0.0242(4) Uani 1 1 d . U . . .
C48 C 0.5381(3) 1.31045(16) -0.11389(12) 0.0364(6) Uani 1 1 d . U . . .
H48A H 0.608519 1.347282 -0.097527 0.055 Uiso 1 1 calc R U . . .
H48B H 0.537727 1.267281 -0.085719 0.055 Uiso 1 1 calc R U . . .
H48C H 0.447859 1.335255 -0.118706 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5654(3) 1.34951(13) -0.22135(12) 0.0317(5) Uani 1 1 d . U . . .
H49A H 0.471758 1.369841 -0.228586 0.048 Uiso 1 1 calc R U . . .
H49B H 0.593548 1.332368 -0.260058 0.048 Uiso 1 1 calc R U . . .
H49C H 0.628154 1.389521 -0.203702 0.048 Uiso 1 1 calc R U . . .
C11A C 0.677(3) 0.5428(9) -0.0840(10) 0.0212(5) Uani 0.114(2) 1 d D U P A 2
C12A C 0.745(8) 0.6181(18) 0.0128(14) 0.017(5) Uani 0.114(2) 1 d D U P A 2
C13A C 0.667(2) 0.6176(10) -0.1135(8) 0.018(3) Uani 0.114(2) 1 d D U P A 2
C14A C 0.634(2) 0.6187(11) -0.1768(7) 0.030(4) Uani 0.114(2) 1 d D U P A 2
H14A H 0.621059 0.572014 -0.198705 0.035 Uiso 0.114(2) 1 calc R U P A 2
C15A C 0.618(2) 0.6888(10) -0.2085(9) 0.032(4) Uani 0.114(2) 1 d D U P A 2
H15A H 0.597505 0.688874 -0.251633 0.039 Uiso 0.114(2) 1 calc R U P A 2
C16A C 0.634(3) 0.7577(13) -0.1770(9) 0.0216(6) Uani 0.114(2) 1 d D U P A 2
H16A H 0.621415 0.804323 -0.199008 0.026 Uiso 0.114(2) 1 calc R U P A 2
C17A C 0.6669(19) 0.7595(10) -0.1138(8) 0.020(3) Uani 0.114(2) 1 d D U P A 2
C18A C 0.684(3) 0.6872(10) -0.0833(8) 0.018(3) Uani 0.114(2) 1 d D U P A 2
C19A C 0.723(4) 0.6919(16) -0.0201(9) 0.0211(6) Uani 0.114(2) 1 d D U P A 2
N2A N 0.6466(18) 1.1223(12) -0.1793(10) 0.0197(5) Uani 0.114(2) 1 d D U P A 2
C20A C 0.739(3) 0.7538(14) 0.0122(13) 0.029(4) Uani 0.114(2) 1 d . U P A 2
H20A H 0.761165 0.750698 0.055217 0.035 Uiso 0.114(2) 1 calc R U P A 2
C21A C 0.724(3) 0.8254(14) -0.0166(16) 0.028(4) Uani 0.114(2) 1 d . U P A 2
H21A H 0.740356 0.872013 0.005214 0.033 Uiso 0.114(2) 1 calc R U P A 2
C22A C 0.686(2) 0.8231(16) -0.0777(14) 0.028(4) Uani 0.114(2) 1 d . U P A 2
C23A C 0.675(2) 0.9013(13) -0.1126(13) 0.041(5) Uani 0.114(2) 1 d . U P A 2
C28A C 0.562(2) 0.9226(13) -0.1552(13) 0.044(5) Uani 0.114(2) 1 d . U P A 2
H28A H 0.489970 0.887147 -0.166739 0.053 Uiso 0.114(2) 1 calc R U P A 2
C27A C 0.555(2) 0.9966(12) -0.1807(12) 0.033(4) Uani 0.114(2) 1 d . U P A 2
C26A C 0.660(2) 1.0471(12) -0.1610(12) 0.027(4) Uani 0.114(2) 1 d . U P A 2
C25A C 0.7832(15) 1.0235(10) -0.1280(10) 0.025(3) Uani 0.114(2) 1 d D U P A 2
C24A C 0.785(2) 0.9517(13) -0.1004(12) 0.036(5) Uani 0.114(2) 1 d . U P A 2
H24A H 0.862267 0.937007 -0.072707 0.043 Uiso 0.114(2) 1 calc R U P A 2
C30A C 0.455(2) 1.0138(9) -0.2357(13) 0.031(4) Uani 0.114(2) 1 d D U P A 2
C29A C 0.9161(16) 1.0650(10) -0.1318(9) 0.029(4) Uani 0.114(2) 1 d D U P A 2
C34A C 0.329(2) 0.9577(13) -0.2459(15) 0.044(6) Uani 0.114(2) 1 d . U P A 2
H34D H 0.361549 0.905616 -0.251301 0.066 Uiso 0.114(2) 1 calc R U P A 2
H34E H 0.267187 0.973107 -0.282310 0.066 Uiso 0.114(2) 1 calc R U P A 2
H34F H 0.278648 0.959331 -0.210303 0.066 Uiso 0.114(2) 1 calc R U P A 2
C33A C 0.520(3) 1.0135(14) -0.2925(13) 0.039(5) Uani 0.114(2) 1 d . U P A 2
H33D H 0.597752 1.048950 -0.288184 0.059 Uiso 0.114(2) 1 calc R U P A 2
H33E H 0.452641 1.029516 -0.326825 0.059 Uiso 0.114(2) 1 calc R U P A 2
H33F H 0.552312 0.961899 -0.300017 0.059 Uiso 0.114(2) 1 calc R U P A 2
C46A C 0.412(2) 1.0970(11) -0.2264(13) 0.026(4) Uani 0.114(2) 1 d D U P A 2
C41A C 0.515(3) 1.1482(7) -0.2003(15) 0.022(5) Uani 0.114(2) 1 d D U P A 2
C35A C 0.8908(18) 1.1503(10) -0.1430(14) 0.026(4) Uani 0.114(2) 1 d D U P A 2
O3 O 0.671(3) 0.4818(10) -0.1107(9) 0.036(5) Uani 0.114(2) 1 d D U P A 2
C40A C 0.754(2) 1.1714(6) -0.1570(12) 0.0197(6) Uani 0.114(2) 1 d D U P A 2
C31A C 1.014(2) 1.0548(12) -0.0723(11) 0.043(6) Uani 0.114(2) 1 d D U P A 2
H31D H 1.106308 1.072214 -0.078351 0.065 Uiso 0.114(2) 1 calc R U P A 2
H31E H 1.017761 1.000787 -0.060688 0.065 Uiso 0.114(2) 1 calc R U P A 2
H31F H 0.981003 1.085009 -0.039845 0.065 Uiso 0.114(2) 1 calc R U P A 2
C32A C 0.985(3) 1.032(3) -0.1853(12) 0.0316(8) Uani 0.114(2) 1 d D U P A 2
H32D H 1.019097 0.980279 -0.174816 0.047 Uiso 0.114(2) 1 calc R U P A 2
H32E H 1.061978 1.064595 -0.192906 0.047 Uiso 0.114(2) 1 calc R U P A 2
H32F H 0.917707 1.029634 -0.222074 0.047 Uiso 0.114(2) 1 calc R U P A 2
N12 N 0.718(11) 0.550(2) -0.0207(13) 0.018(4) Uani 0.114(2) 1 d D U P A 2
O46 O 0.801(6) 0.604(4) 0.0638(17) 0.030(7) Uani 0.114(2) 1 d D U P A 2
C56 C 0.3692(6) 1.0074(3) -0.0996(2) 0.081(2) Uani 0.5 1 d G U P B -1
H56A H 0.395976 1.055514 -0.117380 0.121 Uiso 0.5 1 calc R U P B -1
H56B H 0.269955 1.007408 -0.098041 0.121 Uiso 0.5 1 calc R U P B -1
H56C H 0.393146 0.964600 -0.124801 0.121 Uiso 0.5 1 calc R U P B -1
C50 C 0.4436(4) 0.9992(2) -0.03635(18) 0.0666(17) Uani 0.5 1 d G U P B -1
C51 C 0.5677(4) 1.0366(2) -0.0191(2) 0.0674(18) Uani 0.5 1 d G U P B -1
H51 H 0.604609 1.068623 -0.047621 0.081 Uiso 0.5 1 calc R U P B -1
C52 C 0.6383(4) 1.0277(3) 0.0390(3) 0.0783(19) Uani 0.5 1 d G U P B -1
H52 H 0.722850 1.053675 0.049939 0.094 Uiso 0.5 1 calc R U P B -1
C53 C 0.5857(6) 0.9812(3) 0.0810(2) 0.080(2) Uani 0.5 1 d G U P B -1
H53 H 0.633986 0.974995 0.120807 0.096 Uiso 0.5 1 calc R U P B -1
C54 C 0.4620(6) 0.9437(3) 0.0646(2) 0.088(2) Uani 0.5 1 d G U P B -1
H54 H 0.425190 0.911737 0.093147 0.105 Uiso 0.5 1 calc R U P B -1
C55 C 0.3919(4) 0.9528(3) 0.0064(2) 0.0587(17) Uani 0.5 1 d G U P B -1
H55 H 0.307174 0.926984 -0.004375 0.070 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.532(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.546(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.535(4) . ?
C4 C5 1.533(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 C9 1.379(3) . ?
C8 N1 1.455(6) . ?
C8 N12 1.41(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
N1 C11 1.412(4) . ?
N1 C12 1.410(3) . ?
O1 C11 1.213(4) . ?
O2 C12 1.217(3) . ?
C11 C13 1.482(4) . ?
C12 C19 1.489(4) . ?
C13 C14 1.378(4) . ?
C13 C18 1.414(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.418(4) . ?
C17 C18 1.428(4) . ?
C17 C22 1.429(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.375(4) . ?
N2 C26 1.422(3) . ?
N2 C40 1.424(3) . ?
N2 C41 1.429(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 C23 1.492(3) . ?
C23 C24 1.387(3) . ?
C23 C28 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(3) . ?
C25 C26 1.399(3) . ?
C25 C29 1.513(3) . ?
C26 C27 1.417(3) . ?
C27 C28 1.394(3) . ?
C27 C30 1.519(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.543(4) . ?
C29 C32 1.551(4) . ?
C29 C35 1.531(3) . ?
C30 C33 1.550(4) . ?
C30 C34 1.535(3) . ?
C30 C46 1.523(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.421(3) . ?
C35 C40 1.411(3) . ?
C36 H36 0.9500 . ?
C36 H36A 0.9500 . ?
C36 C37 1.391(3) . ?
C36 C35A 1.098(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(3) . ?
C39 C40 1.422(3) . ?
C39 C47 1.518(3) . ?
C39 C40A 1.396(9) . ?
C41 C42 1.406(3) . ?
C41 C46 1.417(4) . ?
C42 C43 1.398(3) . ?
C42 C47 1.524(3) . ?
C42 C41A 1.391(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(3) . ?
C45 H45 0.9500 . ?
C45 H45A 0.9500 . ?
C45 C46 1.375(4) . ?
C45 C46A 1.630(19) . ?
C47 C48 1.549(3) . ?
C47 C49 1.547(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C11A C13A 1.460(16) . ?
C11A O3 1.219(10) . ?
C11A N12 1.411(9) . ?
C12A C19A 1.485(19) . ?
C12A N12 1.412(9) . ?
C12A O46 1.213(10) . ?
C13A C14A 1.397(17) . ?
C13A C18A 1.390(15) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.411(16) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.392(17) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.395(17) . ?
C17A C18A 1.434(16) . ?
C17A C22A 1.37(3) . ?
C18A C19A 1.401(17) . ?
C19A C20A 1.30(4) . ?
N2A C26A 1.38(3) . ?
N2A C41A 1.39(3) . ?
N2A C40A 1.399(10) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.41(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.36(4) . ?
C22A C23A 1.57(3) . ?
C23A C28A 1.41(3) . ?
C23A C24A 1.39(3) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.41(3) . ?
C27A C26A 1.38(3) . ?
C27A C30A 1.50(3) . ?
C26A C25A 1.39(3) . ?
C25A C24A 1.40(3) . ?
C25A C29A 1.506(10) . ?
C24A H24A 0.9500 . ?
C30A C34A 1.57(3) . ?
C30A C33A 1.48(4) . ?
C30A C46A 1.536(10) . ?
C29A C35A 1.529(10) . ?
C29A C31A 1.537(10) . ?
C29A C32A 1.551(10) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C46A C41A 1.417(10) . ?
C35A C40A 1.388(9) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C50 1.4993 . ?
C50 C51 1.3922 . ?
C50 C55 1.3915 . ?
C51 H51 0.9500 . ?
C51 C52 1.3874 . ?
C52 H52 0.9500 . ?
C52 C53 1.3863 . ?
C53 H53 0.9500 . ?
C53 C54 1.3876 . ?
C54 H54 0.9500 . ?
C54 C55 1.3866 . ?
C55 H55 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 107.9(2) . . ?
C1 C4 C3 109.6(2) . . ?
C1 C4 C5 112.0(2) . . ?
C3 C4 C2 108.3(2) . . ?
C5 C4 C2 108.5(2) . . ?
C5 C4 C3 110.5(2) . . ?
C6 C5 C4 122.6(2) . . ?
C10 C5 C4 119.8(2) . . ?
C10 C5 C6 117.6(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 N1 120.5(6) . . ?
C7 C8 N12 113(4) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 N1 119.0(6) . . ?
C9 C8 N12 126(4) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C11 N1 C8 115.2(3) . . ?
C12 N1 C8 120.0(3) . . ?
C12 N1 C11 124.8(4) . . ?
N1 C11 C13 116.2(4) . . ?
O1 C11 N1 122.0(5) . . ?
O1 C11 C13 121.8(5) . . ?
N1 C12 C19 116.8(3) . . ?
O2 C12 N1 119.8(3) . . ?
O2 C12 C19 123.4(2) . . ?
C14 C13 C11 119.0(3) . . ?
C14 C13 C18 120.0(3) . . ?
C18 C13 C11 121.0(3) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C22 122.9(3) . . ?
C18 C17 C22 119.2(3) . . ?
C13 C18 C17 119.9(3) . . ?
C19 C18 C13 120.4(2) . . ?
C19 C18 C17 119.7(2) . . ?
C18 C19 C12 120.3(2) . . ?
C20 C19 C12 119.4(3) . . ?
C20 C19 C18 120.3(3) . . ?
C26 N2 C40 119.7(2) . . ?
C26 N2 C41 118.9(2) . . ?
C40 N2 C41 119.4(2) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 119.1(2) . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 C23 121.8(2) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 C28 117.9(2) . . ?
C28 C23 C22 122.3(2) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(2) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C29 118.9(2) . . ?
C26 C25 C24 118.1(2) . . ?
C26 C25 C29 122.9(2) . . ?
C25 C26 N2 120.9(2) . . ?
C25 C26 C27 119.7(2) . . ?
C27 C26 N2 119.4(2) . . ?
C26 C27 C30 118.2(2) . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 C30 122.6(2) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C25 C29 C31 110.1(2) . . ?
C25 C29 C32 108.2(3) . . ?
C25 C29 C35 110.7(2) . . ?
C31 C29 C32 108.4(2) . . ?
C35 C29 C31 108.3(2) . . ?
C35 C29 C32 111.1(3) . . ?
C27 C30 C33 107.7(2) . . ?
C27 C30 C34 112.1(2) . . ?
C27 C30 C46 107.4(2) . . ?
C34 C30 C33 108.4(2) . . ?
C46 C30 C33 108.6(2) . . ?
C46 C30 C34 112.6(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C29 118.4(2) . . ?
C40 C35 C29 123.2(2) . . ?
C40 C35 C36 118.2(2) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 118.9 . . ?
C37 C36 H36A 119.4 . . ?
C35A C36 H36A 119.4 . . ?
C35A C36 C37 121.1(11) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.1(2) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(2) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 C47 118.1(2) . . ?
C38 C39 C40A 109.6(8) . . ?
C40 C39 C47 122.2(2) . . ?
C40A C39 C47 129.6(9) . . ?
C35 C40 N2 119.6(2) . . ?
C35 C40 C39 118.8(2) . . ?
C39 C40 N2 121.5(2) . . ?
C42 C41 N2 120.2(2) . . ?
C42 C41 C46 121.3(2) . . ?
C46 C41 N2 118.5(2) . . ?
C41 C42 C47 124.2(2) . . ?
C43 C42 C41 117.5(2) . . ?
C43 C42 C47 118.3(2) . . ?
C41A C42 C43 127.8(11) . . ?
C41A C42 C47 113.0(10) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.8(2) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(2) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 H45A 123.6 . . ?
C44 C45 C46A 112.9(7) . . ?
C46 C45 C44 121.4(2) . . ?
C46 C45 H45 119.3 . . ?
C46A C45 H45A 123.6 . . ?
C41 C46 C30 119.6(2) . . ?
C45 C46 C30 122.0(3) . . ?
C45 C46 C41 118.3(3) . . ?
C39 C47 C42 111.05(18) . . ?
C39 C47 C48 107.81(19) . . ?
C39 C47 C49 109.68(19) . . ?
C42 C47 C48 110.19(19) . . ?
C42 C47 C49 109.10(19) . . ?
C49 C47 C48 109.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C11A C13A 125(2) . . ?
O3 C11A N12 123(2) . . ?
N12 C11A C13A 111(2) . . ?
N12 C12A C19A 118(3) . . ?
O46 C12A C19A 131(4) . . ?
O46 C12A N12 110(4) . . ?
C14A C13A C11A 116.9(16) . . ?
C18A C13A C11A 125.1(15) . . ?
C18A C13A C14A 117.9(15) . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(16) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A C14A 120.6(17) . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A H16A 119.4 . . ?
C15A C16A C17A 121.1(18) . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C18A 116.8(16) . . ?
C22A C17A C16A 126.8(18) . . ?
C22A C17A C18A 116.4(16) . . ?
C13A C18A C17A 123.2(15) . . ?
C13A C18A C19A 122.0(15) . . ?
C19A C18A C17A 114.7(17) . . ?
C18A C19A C12A 116(2) . . ?
C20A C19A C12A 117(2) . . ?
C20A C19A C18A 127(2) . . ?
C26A N2A C41A 117.3(18) . . ?
C26A N2A C40A 116.4(16) . . ?
C41A N2A C40A 122.8(18) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120(3) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 122.5 . . ?
C22A C21A C20A 115(2) . . ?
C22A C21A H21A 122.5 . . ?
C17A C22A C23A 115(2) . . ?
C21A C22A C17A 127(2) . . ?
C21A C22A C23A 117(3) . . ?
C28A C23A C22A 124(2) . . ?
C24A C23A C22A 117.4(19) . . ?
C24A C23A C28A 119(2) . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A C23A 120(2) . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A C30A 120.0(18) . . ?
C26A C27A C28A 118(2) . . ?
C26A C27A C30A 120.9(19) . . ?
N2A C26A C27A 118.7(19) . . ?
N2A C26A C25A 118.7(18) . . ?
C27A C26A C25A 122.3(18) . . ?
C26A C25A C24A 117.1(15) . . ?
C26A C25A C29A 121.8(14) . . ?
C24A C25A C29A 120.0(14) . . ?
C23A C24A C25A 121.6(19) . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A H24A 119.2 . . ?
C27A C30A C34A 115(2) . . ?
C27A C30A C46A 104.0(16) . . ?
C33A C30A C27A 112(2) . . ?
C33A C30A C34A 107(2) . . ?
C33A C30A C46A 106(2) . . ?
C46A C30A C34A 113.0(18) . . ?
C25A C29A C35A 110.9(9) . . ?
C25A C29A C31A 110.3(9) . . ?
C25A C29A C32A 109.2(9) . . ?
C35A C29A C31A 108.8(9) . . ?
C35A C29A C32A 109(2) . . ?
C31A C29A C32A 108.9(9) . . ?
C30A C34A H34D 109.5 . . ?
C30A C34A H34E 109.5 . . ?
C30A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C30A C46A C45 117.4(15) . . ?
C41A C46A C45 123.9(14) . . ?
C41A C46A C30A 117.7(10) . . ?
C42 C41A C46A 109.9(15) . . ?
N2A C41A C42 129.3(18) . . ?
N2A C41A C46A 120.8(12) . . ?
C36 C35A C29A 120.0(13) . . ?
C36 C35A C40A 124.6(16) . . ?
C40A C35A C29A 115.3(10) . . ?
C39 C40A N2A 109.6(14) . . ?
C35A C40A C39 122.6(14) . . ?
C35A C40A N2A 125.4(11) . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C8 N12 C11A 104(3) . . ?
C8 N12 C12A 128(3) . . ?
C11A N12 C12A 127(3) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
C51 C50 C56 120.9 . . ?
C55 C50 C56 120.9 . . ?
C55 C50 C51 118.2 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.5 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.4 . . ?
C54 C55 C50 121.1 . . ?
C54 C55 H55 119.4 . . ?

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
C1 C4 C5 C6 16.2(3) . . . . ?
C1 C4 C5 C10 -166.3(2) . . . . ?
C2 C4 C5 C6 -102.8(3) . . . . ?
C2 C4 C5 C10 74.7(3) . . . . ?
C3 C4 C5 C6 138.7(3) . . . . ?
C3 C4 C5 C10 -43.9(3) . . . . ?
C4 C5 C6 C7 177.4(2) . . . . ?
C4 C5 C10 C9 -177.9(2) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 N1 -178.0(3) . . . . ?
C6 C7 C8 N12 -179(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 N1 C11 66.8(12) . . . . ?
C7 C8 N1 C12 -112.2(9) . . . . ?
C7 C8 N12 C11A -113(5) . . . . ?
C7 C8 N12 C12A 79(11) . . . . ?
C8 C9 C10 C5 0.6(3) . . . . ?
C8 N1 C11 O1 2.9(17) . . . . ?
C8 N1 C11 C13 -176.8(8) . . . . ?
C8 N1 C12 O2 3.0(14) . . . . ?
C8 N1 C12 C19 -177.2(7) . . . . ?
C9 C8 N1 C11 -111.1(10) . . . . ?
C9 C8 N1 C12 69.9(11) . . . . ?
C9 C8 N12 C11A 69(7) . . . . ?
C9 C8 N12 C12A -99(9) . . . . ?
C10 C5 C6 C7 -0.1(3) . . . . ?
N1 C8 C9 C10 177.6(3) . . . . ?
N1 C11 C13 C14 174.2(8) . . . . ?
N1 C11 C13 C18 -7.2(12) . . . . ?
N1 C12 C19 C18 -5.5(8) . . . . ?
N1 C12 C19 C20 175.6(7) . . . . ?
O1 C11 C13 C14 -5.5(11) . . . . ?
O1 C11 C13 C18 173.1(7) . . . . ?
O2 C12 C19 C18 174.4(3) . . . . ?
O2 C12 C19 C20 -4.5(5) . . . . ?
C11 N1 C12 O2 -175.9(10) . . . . ?
C11 N1 C12 C19 3.9(15) . . . . ?
C11 C13 C14 C15 179.0(5) . . . . ?
C11 C13 C18 C17 -174.8(5) . . . . ?
C11 C13 C18 C19 5.8(7) . . . . ?
C12 N1 C11 O1 -178.1(10) . . . . ?
C12 N1 C11 C13 2.2(17) . . . . ?
C12 C19 C20 C21 -179.1(3) . . . . ?
C13 C14 C15 C16 -2.9(5) . . . . ?
C13 C18 C19 C12 0.7(4) . . . . ?
C13 C18 C19 C20 179.6(3) . . . . ?
C14 C13 C18 C17 3.8(5) . . . . ?
C14 C13 C18 C19 -175.6(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 2.7(4) . . . . ?
C15 C16 C17 C22 -179.8(3) . . . . ?
C16 C17 C18 C13 -5.2(4) . . . . ?
C16 C17 C18 C19 174.2(3) . . . . ?
C16 C17 C22 C21 -173.0(3) . . . . ?
C16 C17 C22 C23 7.8(4) . . . . ?
C17 C18 C19 C12 -178.7(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C22 C23 C24 53.8(3) . . . . ?
C17 C22 C23 C28 -126.8(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C18 C17 C22 C21 4.5(4) . . . . ?
C18 C17 C22 C23 -174.7(2) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
N2 C26 C27 C28 -167.2(2) . . . . ?
N2 C26 C27 C30 16.9(4) . . . . ?
N2 C41 C42 C43 -174.3(3) . . . . ?
N2 C41 C42 C47 9.5(5) . . . . ?
N2 C41 C46 C30 -9.5(5) . . . . ?
N2 C41 C46 C45 173.3(3) . . . . ?
C20 C21 C22 C17 -2.3(4) . . . . ?
C20 C21 C22 C23 176.8(2) . . . . ?
C21 C22 C23 C24 -125.4(3) . . . . ?
C21 C22 C23 C28 54.0(4) . . . . ?
C22 C17 C18 C13 177.2(3) . . . . ?
C22 C17 C18 C19 -3.4(4) . . . . ?
C22 C23 C24 C25 -173.9(2) . . . . ?
C22 C23 C28 C27 173.8(2) . . . . ?
C23 C24 C25 C26 2.5(4) . . . . ?
C23 C24 C25 C29 -174.5(3) . . . . ?
C24 C23 C28 C27 -6.8(4) . . . . ?
C24 C25 C26 N2 167.1(2) . . . . ?
C24 C25 C26 C27 -11.6(4) . . . . ?
C24 C25 C29 C31 -50.9(3) . . . . ?
C24 C25 C29 C32 67.5(3) . . . . ?
C24 C25 C29 C35 -170.6(3) . . . . ?
C25 C26 C27 C28 11.6(4) . . . . ?
C25 C26 C27 C30 -164.3(2) . . . . ?
C25 C29 C35 C36 178.5(3) . . . . ?
C25 C29 C35 C40 2.9(4) . . . . ?
C26 N2 C40 C35 12.2(4) . . . . ?
C26 N2 C40 C39 -168.6(2) . . . . ?
C26 N2 C41 C42 157.9(3) . . . . ?
C26 N2 C41 C46 -21.5(5) . . . . ?
C26 C25 C29 C31 132.3(3) . . . . ?
C26 C25 C29 C32 -109.4(3) . . . . ?
C26 C25 C29 C35 12.6(4) . . . . ?
C26 C27 C28 C23 -2.2(4) . . . . ?
C26 C27 C30 C33 73.7(3) . . . . ?
C26 C27 C30 C34 -167.3(2) . . . . ?
C26 C27 C30 C46 -43.1(3) . . . . ?
C27 C30 C46 C41 39.6(3) . . . . ?
C27 C30 C46 C45 -143.3(3) . . . . ?
C28 C23 C24 C25 6.7(4) . . . . ?
C28 C27 C30 C33 -102.1(3) . . . . ?
C28 C27 C30 C34 17.0(4) . . . . ?
C28 C27 C30 C46 141.1(3) . . . . ?
C29 C25 C26 N2 -16.1(4) . . . . ?
C29 C25 C26 C27 165.2(3) . . . . ?
C29 C35 C36 C37 -171.9(3) . . . . ?
C29 C35 C40 N2 -15.1(4) . . . . ?
C29 C35 C40 C39 165.7(3) . . . . ?
C30 C27 C28 C23 173.5(2) . . . . ?
C31 C29 C35 C36 57.8(4) . . . . ?
C31 C29 C35 C40 -117.8(3) . . . . ?
C32 C29 C35 C36 -61.2(4) . . . . ?
C32 C29 C35 C40 123.2(3) . . . . ?
C33 C30 C46 C41 -76.6(3) . . . . ?
C33 C30 C46 C45 100.5(3) . . . . ?
C34 C30 C46 C41 163.4(3) . . . . ?
C34 C30 C46 C45 -19.5(4) . . . . ?
C35 C36 C37 C38 3.3(4) . . . . ?
C36 C35 C40 N2 169.3(3) . . . . ?
C36 C35 C40 C39 -9.9(4) . . . . ?
C36 C37 C38 C39 -4.5(4) . . . . ?
C36 C35A C40A C39 2(5) . . . . ?
C36 C35A C40A N2A 162(3) . . . . ?
C37 C36 C35A C29A -168.9(15) . . . . ?
C37 C36 C35A C40A 9(4) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C37 C38 C39 C47 175.7(2) . . . . ?
C37 C38 C39 C40A 12.5(13) . . . . ?
C38 C39 C40 N2 -170.2(2) . . . . ?
C38 C39 C40 C35 9.0(4) . . . . ?
C38 C39 C47 C42 173.9(2) . . . . ?
C38 C39 C47 C48 -65.3(3) . . . . ?
C38 C39 C47 C49 53.3(3) . . . . ?
C38 C39 C40A N2A -175.0(16) . . . . ?
C38 C39 C40A C35A -12(3) . . . . ?
C40 N2 C26 C25 3.0(4) . . . . ?
C40 N2 C26 C27 -178.3(2) . . . . ?
C40 N2 C41 C42 -6.1(5) . . . . ?
C40 N2 C41 C46 174.5(3) . . . . ?
C40 C35 C36 C37 3.9(5) . . . . ?
C40 C39 C47 C42 -8.8(3) . . . . ?
C40 C39 C47 C48 112.0(2) . . . . ?
C40 C39 C47 C49 -129.4(2) . . . . ?
C41 N2 C26 C25 -161.0(3) . . . . ?
C41 N2 C26 C27 17.8(4) . . . . ?
C41 N2 C40 C35 176.1(3) . . . . ?
C41 N2 C40 C39 -4.7(4) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C41 C42 C47 C39 -2.1(3) . . . . ?
C41 C42 C47 C48 -121.5(3) . . . . ?
C41 C42 C47 C49 118.9(3) . . . . ?
C42 C41 C46 C30 171.1(3) . . . . ?
C42 C41 C46 C45 -6.1(5) . . . . ?
C42 C43 C44 C45 -2.8(4) . . . . ?
C43 C42 C47 C39 -178.2(2) . . . . ?
C43 C42 C47 C48 62.4(3) . . . . ?
C43 C42 C47 C49 -57.2(3) . . . . ?
C43 C42 C41A N2A -169(2) . . . . ?
C43 C42 C41A C46A 13(3) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C43 C44 C45 C46A 17.4(12) . . . . ?
C44 C45 C46 C30 -174.5(2) . . . . ?
C44 C45 C46 C41 2.6(4) . . . . ?
C44 C45 C46A C30A 172.4(18) . . . . ?
C44 C45 C46A C41A -20(3) . . . . ?
C45 C46A C41A C42 5(4) . . . . ?
C45 C46A C41A N2A -173(2) . . . . ?
C46 C41 C42 C43 5.0(5) . . . . ?
C46 C41 C42 C47 -171.1(3) . . . . ?
C47 C39 C40 N2 12.5(4) . . . . ?
C47 C39 C40 C35 -168.3(2) . . . . ?
C47 C39 C40A N2A 24(3) . . . . ?
C47 C39 C40A C35A -172.4(19) . . . . ?
C47 C42 C43 C44 175.8(2) . . . . ?
C47 C42 C41A N2A 0(4) . . . . ?
C47 C42 C41A C46A -178.1(19) . . . . ?
C11A C13A C14A C15A 178(2) . . . . ?
C11A C13A C18A C17A -177(2) . . . . ?
C11A C13A C18A C19A 4(4) . . . . ?
C12A C19A C20A C21A 178(4) . . . . ?
C13A C11A N12 C8 -168(4) . . . . ?
C13A C11A N12 C12A 1(12) . . . . ?
C13A C14A C15A C16A -1(4) . . . . ?
C13A C18A C19A C12A 0(5) . . . . ?
C13A C18A C19A C20A -179(3) . . . . ?
C14A C13A C18A C17A 1(4) . . . . ?
C14A C13A C18A C19A -177(3) . . . . ?
C14A C15A C16A C17A 1(4) . . . . ?
C15A C16A C17A C18A 0(4) . . . . ?
C15A C16A C17A C22A 180(2) . . . . ?
C16A C17A C18A C13A -1(4) . . . . ?
C16A C17A C18A C19A 177(3) . . . . ?
C16A C17A C22A C21A -177(3) . . . . ?
C16A C17A C22A C23A -3(3) . . . . ?
C17A C18A C19A C12A -178(4) . . . . ?
C17A C18A C19A C20A 3(5) . . . . ?
C17A C22A C23A C28A 54(4) . . . . ?
C17A C22A C23A C24A -126(3) . . . . ?
C18A C13A C14A C15A 0(3) . . . . ?
C18A C17A C22A C21A 3(4) . . . . ?
C18A C17A C22A C23A 176.5(19) . . . . ?
C18A C19A C20A C21A -3(5) . . . . ?
C19A C12A N12 C8 169(7) . . . . ?
C19A C12A N12 C11A 3(14) . . . . ?
C19A C20A C21A C22A 3(4) . . . . ?
N2A C26A C25A C24A 168(2) . . . . ?
N2A C26A C25A C29A -24(3) . . . . ?
C20A C21A C22A C17A -4(4) . . . . ?
C20A C21A C22A C23A -177(2) . . . . ?
C21A C22A C23A C28A -132(3) . . . . ?
C21A C22A C23A C24A 48(4) . . . . ?
C22A C17A C18A C13A 179(2) . . . . ?
C22A C17A C18A C19A -2(3) . . . . ?
C22A C23A C28A C27A 175(3) . . . . ?
C22A C23A C24A C25A -178(2) . . . . ?
C23A C28A C27A C26A -2(4) . . . . ?
C23A C28A C27A C30A 166(3) . . . . ?
C28A C23A C24A C25A 2(4) . . . . ?
C28A C27A C26A N2A -172(3) . . . . ?
C28A C27A C26A C25A 14(4) . . . . ?
C28A C27A C30A C34A 22(3) . . . . ?
C28A C27A C30A C33A -100(3) . . . . ?
C28A C27A C30A C46A 146(2) . . . . ?
C27A C26A C25A C24A -18(4) . . . . ?
C27A C26A C25A C29A 150(2) . . . . ?
C27A C30A C46A C45 -153(2) . . . . ?
C27A C30A C46A C41A 38(3) . . . . ?
C26A N2A C41A C42 156(3) . . . . ?
C26A N2A C41A C46A -26(4) . . . . ?
C26A N2A C40A C39 -167(2) . . . . ?
C26A N2A C40A C35A 30(4) . . . . ?
C26A C27A C30A C34A -170(2) . . . . ?
C26A C27A C30A C33A 67(3) . . . . ?
C26A C27A C30A C46A -47(3) . . . . ?
C26A C25A C24A C23A 9(4) . . . . ?
C26A C25A C29A C35A 32(3) . . . . ?
C26A C25A C29A C31A 152(2) . . . . ?
C26A C25A C29A C32A -88(3) . . . . ?
C25A C29A C35A C36 168(3) . . . . ?
C25A C29A C35A C40A -10(3) . . . . ?
C24A C23A C28A C27A -6(4) . . . . ?
C24A C25A C29A C35A -161(2) . . . . ?
C24A C25A C29A C31A -40(2) . . . . ?
C24A C25A C29A C32A 79(3) . . . . ?
C30A C27A C26A N2A 20(4) . . . . ?
C30A C27A C26A C25A -154(2) . . . . ?
C30A C46A C41A C42 173(2) . . . . ?
C30A C46A C41A N2A -5(4) . . . . ?
C29A C25A C24A C23A -159(2) . . . . ?
C29A C35A C40A C39 179(2) . . . . ?
C29A C35A C40A N2A -20(4) . . . . ?
C34A C30A C46A C45 -29(3) . . . . ?
C34A C30A C46A C41A 163(3) . . . . ?
C33A C30A C46A C45 88(2) . . . . ?
C33A C30A C46A C41A -80(3) . . . . ?
C41A C42 C43 C44 -15.7(19) . . . . ?
C41A C42 C47 C39 11.6(17) . . . . ?
C41A C42 C47 C48 -107.8(17) . . . . ?
C41A C42 C47 C49 132.6(17) . . . . ?
C41A N2A C26A C27A 19(4) . . . . ?
C41A N2A C26A C25A -167(2) . . . . ?
C41A N2A C40A C39 -8(4) . . . . ?
C41A N2A C40A C35A -171(3) . . . . ?
C35A C36 C37 C38 -7(2) . . . . ?
O3 C11A C13A C14A 7(4) . . . . ?
O3 C11A C13A C18A -175(3) . . . . ?
O3 C11A N12 C8 3(9) . . . . ?
O3 C11A N12 C12A 171(8) . . . . ?
C40A C39 C47 C42 -26.8(15) . . . . ?
C40A C39 C47 C48 94.0(15) . . . . ?
C40A C39 C47 C49 -147.4(15) . . . . ?
C40A N2A C26A C27A 179(2) . . . . ?
C40A N2A C26A C25A -7(3) . . . . ?
C40A N2A C41A C42 -2(5) . . . . ?
C40A N2A C41A C46A 176(3) . . . . ?
C31A C29A C35A C36 46(3) . . . . ?
C31A C29A C35A C40A -131(2) . . . . ?
C32A C29A C35A C36 -72(3) . . . . ?
C32A C29A C35A C40A 110(3) . . . . ?
N12 C8 C9 C10 178(2) . . . . ?
N12 C11A C13A C14A 177(5) . . . . ?
N12 C11A C13A C18A -5(6) . . . . ?
N12 C12A C19A C18A -4(9) . . . . ?
N12 C12A C19A C20A 175(7) . . . . ?
O46 C12A C19A C18A 165(7) . . . . ?
O46 C12A C19A C20A -16(10) . . . . ?
O46 C12A N12 C8 -2(14) . . . . ?
O46 C12A N12 C11A -168(9) . . . . ?
C56 C50 C51 C52 -178.6 . . . . ?
C56 C50 C55 C54 178.5 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C50 C55 C54 -0.3 . . . . ?
C51 C52 C53 C54 -0.1 . . . . ?
C52 C53 C54 C55 0.1 . . . . ?
C53 C54 C55 C50 0.1 . . . . ?
C55 C50 C51 C52 0.2 . . . . ?

# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id NAI-HMAT
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMN02_zh081               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This negative electron density is in the vicinity of the solvent
toluene molecule.  This molecule is disordered about an inversion center.
There may be another minor disordered fragment slightly offset from the modeled
fragment, leaving negative residual electron densityat the atomic positions.
;
_vrf_PLAT098_zh081               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.91 eA-3  
RESPONSE: This negative electron density is in the vicinity of the solvent
toluene molecule.  This molecule is disordered about an inversion center.
There may be another minor disordered fragment slightly offset from the modeled
fragment, leaving negative residual electron densityat the atomic positions.
;
