# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zh069_0m
_database_code_depnum_ccdc_archive 'CCDC 2099446'
loop_
_audit_author_name
_audit_author_address
'Brian O Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C87 H78 N12, 3.5(C6 H6), 0.427(C7 H16)'
_chemical_formula_sum            'C110.97 H105.80 N12'
_chemical_formula_weight         1607.57
_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 0.0033 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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.516(3)
_cell_length_b                   21.2544(18)
_cell_length_c                   23.778(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.152(3)
_cell_angle_gamma                90
_cell_volume                     17877(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.281
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0521 after correction.
The ratio of minimum to maximum transmission is 0.8502.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6845
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of benzene and heptane  by slow evaporation'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.430
_diffrn_reflns_theta_min         1.118
_diffrn_ambient_temperature      133(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 1.000
_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  'cross coupled multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microsource sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12120
_reflns_number_total             16436
_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, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         16436
_refine_ls_number_restraints     3420
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      0.958
_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)+(0.1042P)²+28.0513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1974
_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
 C519-C524
 1.38 with sigma of 0.02
 C513-C514 = C516-C517 = C517-C518
 1.37 with sigma of 0.02
 C501-C502 = C504-C505 = C505-C506
 1.37 with sigma of 0.02
 C514-C515 = C515-C516
 1.36 with sigma of 0.02
 C501-C506
 1.38 with sigma of 0.02
 C520-C521 = C521-C522
 1.36 with sigma of 0.02
 C502-C503 = C503-C504
 1.36 with sigma of 0.02
 C519-C520 = C522-C523 = C523-C524
 1.37 with sigma of 0.02
 C513-C518
 1.38 with sigma of 0.02
 C513-C517
 2.38 with sigma of 0.04
 C501-C503 = C503-C505 = C504-C506
 2.37 with sigma of 0.04
 C514-C516
 2.36 with sigma of 0.04
 C501-C505
 2.38 with sigma of 0.04
 C519-C523
 2.38 with sigma of 0.04
 C502-C504
 2.36 with sigma of 0.04
 C513-C515 = C515-C517 = C516-C518
 2.37 with sigma of 0.04
 C520-C522
 2.36 with sigma of 0.04
 C519-C521 = C521-C523 = C522-C524
 2.37 with sigma of 0.04
 C609-C608 \\sim C609-C610 \\sim C611-C610 \\sim C612-C611 \\sim C613-C612
\\sim C613-C614
 with sigma of 0.01
 C501-C505 \\sim C501-C503 \\sim C505-C503 \\sim C504-C502 \\sim C504-C506
\\sim C506-C502
 with sigma of 0.04
 C519-C520 \\sim C520-C521 \\sim C521-C522 \\sim C522-C523 \\sim C523-C524
\\sim C524-C519
 with sigma of 0.02
 C606-C607 \\sim C606-C605 \\sim C604-C605 \\sim C603-C604 \\sim C602-C603
\\sim C601-C602
 with sigma of 0.01
 C519-C523 \\sim C519-C521 \\sim C523-C521 \\sim C522-C520 \\sim C522-C524
\\sim C524-C520
 with sigma of 0.04
 C608-C610 \\sim C609-C611 \\sim C610-C612 \\sim C611-C613 \\sim C612-C614
 with sigma of 0.01
 C513-C517 \\sim C513-C515 \\sim C517-C515 \\sim C516-C514 \\sim C516-C518
\\sim C518-C514
 with sigma of 0.04
 C607-C605 \\sim C606-C604 \\sim C605-C603 \\sim C604-C602 \\sim C603-C601
 with sigma of 0.01
 C513-C514 \\sim C514-C515 \\sim C515-C516 \\sim C516-C517 \\sim C517-C518
\\sim C518-C513
 with sigma of 0.02
 C501-C502 \\sim C502-C503 \\sim C503-C504 \\sim C504-C505 \\sim C505-C506
\\sim C506-C501
 with sigma of 0.02
 C30A-C42A \\sim C30-C42
 with sigma of 0.01
 C58-C70 \\sim C58A-C70A
 with sigma of 0.01
 C30-C43 \\sim C43A-C30A
 with sigma of 0.01
3. Restrained planarity
 C519, C520, C521, C522, C523, C524
 with sigma of 0.1
 C513, C514, C515, C516, C517, C518
 with sigma of 0.1
 C501, C502, C503, C504, C505, C506
 with sigma of 0.1
4. 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
Uanis(C407) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) = Uanis(C43A)
Uanis(C70A) = Uanis(C70)
Uanis(C18A) = Uanis(C18)
5. 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
6. Others
 Sof(N50A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(C47A)=
 Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C58A)=Sof(C59A)=Sof(C63A)=Sof(H63A)=
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=1-FVAR(1)
 Sof(N50)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=Sof(C48)=
 Sof(C49)=Sof(H49)=Sof(C58)=Sof(C59)=Sof(C63)=Sof(H63)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Sof(N22A)=Sof(H17A)=Sof(C18A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C35A)=
 Sof(H35A)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=1-FVAR(2)
 Sof(N22)=Sof(H17)=Sof(C18)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C35)=Sof(H35)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 FVAR(2)
 Sof(C601)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C602)=Sof(H60D)=Sof(H60E)=
 Sof(C603)=Sof(H60F)=Sof(H60G)=Sof(C604)=Sof(H60H)=Sof(H60I)=Sof(C605)=
 Sof(H60J)=Sof(H60K)=Sof(C606)=Sof(H60L)=Sof(H60M)=Sof(C607)=Sof(H60N)=
 Sof(H60O)=Sof(H60P)=FVAR(3)
 Sof(C507)=Sof(H507)=Sof(C508)=Sof(H508)=Sof(C509)=Sof(H509)=Sof(C510)=
 Sof(H510)=Sof(C511)=Sof(H511)=Sof(C512)=Sof(H512)=FVAR(4)
 Sof(C401)=Sof(H401)=Sof(C402)=Sof(H402)=Sof(C403)=Sof(H403)=Sof(C404)=
 Sof(H404)=Sof(C405)=Sof(H405)=Sof(C406)=Sof(H406)=FVAR(5)
 Sof(C407)=Sof(H407)=Sof(C408)=Sof(H408)=Sof(C409)=Sof(H409)=Sof(C410)=
 Sof(H410)=Sof(C411)=Sof(H411)=Sof(C412)=Sof(H412)=FVAR(6)
 Sof(C608)=Sof(H60Q)=Sof(H60R)=Sof(H60S)=Sof(C609)=Sof(H60T)=Sof(H60U)=
 Sof(C610)=Sof(H61A)=Sof(H61B)=Sof(C611)=Sof(H61C)=Sof(H61D)=Sof(C612)=
 Sof(H61E)=Sof(H61F)=Sof(C613)=Sof(H61G)=Sof(H61H)=Sof(C614)=Sof(H61I)=
 Sof(H61J)=Sof(H61K)=FVAR(7)
 Sof(C519)=Sof(H519)=Sof(C520)=Sof(H520)=Sof(C521)=Sof(H521)=Sof(C522)=
 Sof(H522)=Sof(C523)=Sof(H523)=Sof(C524)=Sof(H524)=FVAR(8)
 Sof(C513)=Sof(H513)=Sof(C514)=Sof(H514)=Sof(C515)=Sof(H515)=Sof(C516)=
 Sof(H516)=Sof(C517)=Sof(H517)=Sof(C518)=Sof(H518)=FVAR(9)
 Sof(C501)=Sof(H501)=Sof(C502)=Sof(H502)=Sof(C503)=Sof(H503)=Sof(C504)=
 Sof(H504)=Sof(C505)=Sof(H505)=Sof(C506)=Sof(H506)=FVAR(10)
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C203)=Sof(H203)=Sof(C204)=
 Sof(H204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(H206)=FVAR(11)
 Fixed Uiso: C501(0.034) C502(0.034) C503(0.034) C504(0.034) C505(0.034)
 C506(0.034) C507(0.034) C508(0.034) C509(0.034) C510(0.034) C511(0.034)
 C512(0.034) C513(0.034) C514(0.034) C515(0.034) C516(0.034) C517(0.034)
 C518(0.034) C519(0.034) C520(0.034) C521(0.034) C522(0.034) C523(0.034)
 C524(0.034)
7.a Free rotating group:
 C201(C202,C203,C204,C205,C206), C401(C402,C403,C404,C405,C406), C507(C508,
 C509,C510,C511,C512)
7.b Secondary CH2 refined with riding coordinates:
 C602(H60D,H60E), C603(H60F,H60G), C604(H60H,H60I), C605(H60J,H60K), C606(H60L,
 H60M), C609(H60T,H60U), C610(H61A,H61B), C611(H61C,H61D), C612(H61E,H61F),
 C613(H61G,H61H)
7.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C17(H17A), C21(H21), C27(H27), C28(H28), C29(H29),
 C35(H35), C35A(H35A), C37(H37), C44(H44), C44A(H44A), C45(H45), C45A(H45A),
 C49(H49), C49A(H49A), C55(H55), C56(H56), C57(H57), C63(H63), C63A(H63A),
 C65(H65), C72(H72), C73(H73), C77(H77), C83(H83), C84(H84), C85(H85), C91(H91),
  C93(H93), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C201(H201), C202(H202), C203(H203), C204(H204), C205(H205),
 C206(H206), C301(H301), C302(H302), C303(H303), C304(H304), C305(H305),
 C306(H306), C401(H401), C402(H402), C403(H403), C404(H404), C405(H405),
 C406(H406), C407(H407), C408(H408), C409(H409), C410(H410), C411(H411),
 C412(H412), C501(H501), C502(H502), C503(H503), C504(H504), C505(H505),
 C506(H506), C507(H507), C508(H508), C509(H509), C510(H510), C511(H511),
 C512(H512), C513(H513), C514(H514), C515(H515), C516(H516), C517(H517),
 C518(H518), C519(H519), C520(H520), C521(H521), C522(H522), C523(H523),
 C524(H524)
7.d Fitted hexagon refined as free rotating group:
 C407(C408,C409,C410,C411,C412), C501(C502,C503,C504,C505,C506)
7.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C43(H43A,H43B,H43C),
 C43A(H43D,H43E,H43F), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F),
 C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C601(H60A,H60B,H60C), C607(H60N,H60O,H60P), C608(H60Q,H60R,H60S),
 C614(H61I,H61J,H61K)
;
_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
N1 N 0.37326(5) 0.77418(8) 0.38108(8) 0.0221(4) Uani 1 1 d . U . . .
N3 N 0.41868(5) 0.69216(9) 0.38135(8) 0.0236(4) Uani 1 1 d . U . . .
N5 N 0.43831(5) 0.79846(9) 0.38771(8) 0.0241(4) Uani 1 1 d . U . . .
N8 N 0.43695(5) 0.90095(10) 0.39953(10) 0.0352(5) Uani 1 1 d . U . . .
N9 N 0.39945(5) 0.87921(9) 0.39491(9) 0.0314(5) Uani 1 1 d . U . . .
N11 N 0.47348(5) 0.64393(9) 0.39619(10) 0.0342(5) Uani 1 1 d . U . . .
N12 N 0.48044(5) 0.70849(10) 0.39740(10) 0.0342(5) Uani 1 1 d . U . . .
N14 N 0.32079(5) 0.71948(9) 0.38068(9) 0.0300(5) Uani 1 1 d . U . . .
N15 N 0.35088(5) 0.67675(9) 0.38015(9) 0.0291(5) Uani 1 1 d . U . . .
N22 N 0.61913(10) 0.87914(17) 0.40167(15) 0.0243(8) Uani 0.804(4) 1 d . U P A 1
N50 N 0.3743(7) 0.3895(10) 0.3791(8) 0.027(3) Uani 0.541(5) 1 d . U P B 1
N78 N 0.23636(5) 0.98743(9) 0.38893(8) 0.0239(4) Uani 1 1 d . U . . .
C2 C 0.38090(6) 0.71083(10) 0.38042(10) 0.0233(5) Uani 1 1 d . U . . .
C4 C 0.44767(6) 0.73496(11) 0.38855(10) 0.0253(5) Uani 1 1 d . U . . .
C6 C 0.40160(6) 0.81909(11) 0.38791(10) 0.0244(5) Uani 1 1 d . U . . .
C7 C 0.45966(6) 0.85323(11) 0.39536(11) 0.0293(5) Uani 1 1 d . U . . .
C10 C 0.43719(6) 0.63399(11) 0.38723(10) 0.0281(5) Uani 1 1 d . U . . .
C13 C 0.33401(6) 0.77682(11) 0.38171(10) 0.0242(5) Uani 1 1 d . U . . .
C16 C 0.67308(9) 1.01996(17) 0.50394(14) 0.0586(9) Uani 1 1 d . U . . .
H16 H 0.685333 1.052710 0.525763 0.070 Uiso 1 1 calc R U . . .
C17 C 0.63478(8) 1.01352(14) 0.50097(11) 0.0416(6) Uani 1 1 d . U . . .
H17 H 0.620183 1.042216 0.520616 0.050 Uiso 0.804(4) 1 calc R U P A 1
C18 C 0.61725(12) 0.9662(2) 0.47001(16) 0.0292(8) Uani 0.804(4) 1 d . U P A 1
C19 C 0.63724(7) 0.92735(12) 0.43532(11) 0.0319(5) Uani 1 1 d . U . . .
C20 C 0.67655(7) 0.93176(12) 0.44021(10) 0.0306(5) Uani 1 1 d . U . . .
C21 C 0.69383(8) 0.97807(16) 0.47470(13) 0.0504(8) Uani 1 1 d . U . . .
H21 H 0.720622 0.981056 0.478294 0.060 Uiso 1 1 calc R U . . .
C23 C 0.63924(7) 0.84926(12) 0.35907(11) 0.0304(5) Uani 1 1 d . U . . .
C24 C 0.67881(6) 0.85476(11) 0.36182(10) 0.0287(5) Uani 1 1 d . U . . .
C25 C 0.70068(7) 0.88389(12) 0.41344(11) 0.0341(6) Uani 1 1 d . U . . .
C26 C 0.62078(7) 0.81066(12) 0.31748(10) 0.0313(5) Uani 1 1 d . U . . .
C27 C 0.64175(7) 0.78392(12) 0.27674(11) 0.0335(6) Uani 1 1 d . U . . .
H27 H 0.629187 0.758501 0.248020 0.040 Uiso 1 1 calc R U . . .
C28 C 0.67984(7) 0.79322(12) 0.27691(11) 0.0331(6) Uani 1 1 d . U . . .
H28 H 0.693420 0.776437 0.247699 0.040 Uiso 1 1 calc R U . . .
C29 C 0.69808(7) 0.82741(12) 0.32032(11) 0.0322(6) Uani 1 1 d . U . . .
H29 H 0.724731 0.832313 0.321737 0.039 Uiso 1 1 calc R U . . .
C30 C 0.57538(8) 0.95892(14) 0.47600(13) 0.0289(7) Uani 0.804(4) 1 d D U P A 1
C31 C 0.55835(9) 0.90929(16) 0.43536(16) 0.0252(7) Uani 0.804(4) 1 d . U P A 1
C32 C 0.57933(13) 0.8738(2) 0.39909(18) 0.0241(9) Uani 0.804(4) 1 d . U P A 1
C33 C 0.56001(7) 0.83216(12) 0.35889(11) 0.0316(5) Uani 1 1 d . U . . .
C34 C 0.57954(7) 0.79270(13) 0.31696(12) 0.0392(6) Uani 1 1 d . U . . .
C35 C 0.51974(13) 0.9001(2) 0.43401(19) 0.0273(9) Uani 0.804(4) 1 d . U P A 1
H35 H 0.505757 0.922921 0.459454 0.033 Uiso 0.804(4) 1 calc R U P A 1
C36 C 0.50068(7) 0.85789(11) 0.39610(11) 0.0318(6) Uani 1 1 d . U . . .
C37 C 0.52142(6) 0.82388(12) 0.36009(11) 0.0303(5) Uani 1 1 d . U . . .
H37 H 0.508808 0.793935 0.335424 0.036 Uiso 1 1 calc R U . . .
C38 C 0.70890(10) 0.83107(15) 0.45721(14) 0.0600(9) Uani 1 1 d . U . . .
H38A H 0.685194 0.810147 0.464303 0.090 Uiso 1 1 calc R U . . .
H38B H 0.720553 0.849100 0.492510 0.090 Uiso 1 1 calc R U . . .
H38C H 0.726173 0.800355 0.442654 0.090 Uiso 1 1 calc R U . . .
C39 C 0.73843(9) 0.91157(19) 0.39922(17) 0.0682(11) Uani 1 1 d . U . . .
H39A H 0.753457 0.878736 0.382859 0.102 Uiso 1 1 calc R U . . .
H39B H 0.752243 0.927805 0.433714 0.102 Uiso 1 1 calc R U . . .
H39C H 0.733771 0.945897 0.371963 0.102 Uiso 1 1 calc R U . . .
C40 C 0.55953(9) 0.8023(2) 0.25755(14) 0.0751(12) Uani 1 1 d . U . . .
H40A H 0.532713 0.791553 0.257786 0.113 Uiso 1 1 calc R U . . .
H40B H 0.571169 0.775057 0.230703 0.113 Uiso 1 1 calc R U . . .
H40C H 0.561963 0.846338 0.246276 0.113 Uiso 1 1 calc R U . . .
C41 C 0.57732(9) 0.72300(14) 0.33409(18) 0.0612(10) Uani 1 1 d . U . . .
H41A H 0.590526 0.717079 0.371709 0.092 Uiso 1 1 calc R U . . .
H41B H 0.589261 0.696903 0.306724 0.092 Uiso 1 1 calc R U . . .
H41C H 0.550779 0.710673 0.334743 0.092 Uiso 1 1 calc R U . . .
C42 C 0.57022(9) 0.93884(17) 0.53708(13) 0.0385(9) Uani 0.804(4) 1 d D U P A 1
H42A H 0.543225 0.933837 0.541576 0.058 Uiso 0.804(4) 1 calc R U P A 1
H42B H 0.580905 0.971118 0.563276 0.058 Uiso 0.804(4) 1 calc R U P A 1
H42C H 0.583248 0.898783 0.545235 0.058 Uiso 0.804(4) 1 calc R U P A 1
C43 C 0.5547(3) 1.0214(5) 0.4632(5) 0.0409(11) Uani 0.804(4) 1 d D U P A 1
H43A H 0.563464 1.052730 0.491690 0.061 Uiso 0.804(4) 1 calc R U P A 1
H43B H 0.527405 1.015092 0.464043 0.061 Uiso 0.804(4) 1 calc R U P A 1
H43C H 0.559961 1.036385 0.425728 0.061 Uiso 0.804(4) 1 calc R U P A 1
C44A C 0.4173(6) 0.2521(8) 0.4964(9) 0.039(3) Uani 0.459(5) 1 d . U P B 2
H44A H 0.426309 0.220654 0.522604 0.047 Uiso 0.459(5) 1 calc R U P B 2
C45 C 0.4313(8) 0.3186(11) 0.4924(11) 0.057(4) Uani 0.541(5) 1 d . U P B 1
C45A C 0.4339(8) 0.3106(12) 0.4976(13) 0.045(3) Uani 0.459(5) 1 d . U P B 2
C46 C 0.4173(3) 0.3583(5) 0.4606(4) 0.0322(18) Uani 0.541(5) 1 d . U P B 1
C47 C 0.3869(6) 0.3421(11) 0.4143(10) 0.032(3) Uani 0.541(5) 1 d . U P B 1
C48 C 0.3723(7) 0.2864(13) 0.4205(9) 0.037(3) Uani 0.541(5) 1 d . U P B 1
C48A C 0.3713(7) 0.2818(13) 0.4158(10) 0.027(3) Uani 0.459(5) 1 d . U P B 2
C49A C 0.3877(7) 0.2395(11) 0.4571(9) 0.033(3) Uani 0.459(5) 1 d . U P B 2
H49A H 0.377123 0.198440 0.457550 0.040 Uiso 0.459(5) 1 calc R U P B 2
C51 C 0.34385(6) 0.37265(11) 0.33505(10) 0.0251(5) Uani 1 1 d . U . . .
C52 C 0.32808(6) 0.31217(11) 0.33376(10) 0.0268(5) Uani 1 1 d . U . . .
C53 C 0.34126(7) 0.26065(12) 0.37462(11) 0.0350(6) Uani 1 1 d . U . . .
C54 C 0.32821(6) 0.41843(11) 0.29727(9) 0.0250(5) Uani 1 1 d . U . . .
C55 C 0.29864(7) 0.40202(12) 0.25757(10) 0.0291(5) Uani 1 1 d . U . . .
H55 H 0.288239 0.433077 0.231970 0.035 Uiso 1 1 calc R U . . .
C56 C 0.28409(7) 0.34201(12) 0.25443(10) 0.0308(5) Uani 1 1 d . U . . .
H56 H 0.264346 0.331190 0.226473 0.037 Uiso 1 1 calc R U . . .
C57 C 0.29884(7) 0.29807(12) 0.29277(10) 0.0306(5) Uani 1 1 d . U . . .
H57 H 0.288711 0.256669 0.291217 0.037 Uiso 1 1 calc R U . . .
C58 C 0.43759(13) 0.4207(2) 0.4648(2) 0.0352(12) Uani 0.541(5) 1 d D U P B 1
C59 C 0.41989(18) 0.4664(3) 0.4214(3) 0.0270(13) Uani 0.541(5) 1 d . U P B 1
C60 C 0.39107(7) 0.44863(12) 0.37501(12) 0.0343(6) Uani 1 1 d . U . . .
C61 C 0.37457(6) 0.49652(11) 0.34078(9) 0.0241(5) Uani 1 1 d . U . . .
C62 C 0.34087(7) 0.48638(11) 0.29787(10) 0.0276(5) Uani 1 1 d . U . . .
C63 C 0.4346(3) 0.5264(5) 0.4231(4) 0.0276(18) Uani 0.541(5) 1 d . U P B 1
H63 H 0.454424 0.537355 0.450895 0.033 Uiso 0.541(5) 1 calc R U P B 1
C64 C 0.42008(6) 0.57172(11) 0.38316(11) 0.0282(5) Uani 1 1 d . U . . .
C65 C 0.38921(6) 0.55694(11) 0.34574(10) 0.0252(5) Uani 1 1 d . U . . .
H65 H 0.377666 0.589318 0.322662 0.030 Uiso 1 1 calc R U . . .
C66 C 0.30765(9) 0.23539(18) 0.40381(14) 0.0630(10) Uani 1 1 d . U . . .
H66A H 0.297954 0.268572 0.427229 0.095 Uiso 1 1 calc R U . . .
H66B H 0.315819 0.199432 0.427656 0.095 Uiso 1 1 calc R U . . .
H66C H 0.287657 0.222010 0.375223 0.095 Uiso 1 1 calc R U . . .
C67 C 0.35828(11) 0.20679(14) 0.34083(15) 0.0606(9) Uani 1 1 d . U . . .
H67A H 0.338911 0.190492 0.312610 0.091 Uiso 1 1 calc R U . . .
H67B H 0.367015 0.172883 0.366721 0.091 Uiso 1 1 calc R U . . .
H67C H 0.379644 0.222990 0.321824 0.091 Uiso 1 1 calc R U . . .
C68 C 0.30755(7) 0.52808(13) 0.31318(13) 0.0426(7) Uani 1 1 d . U . . .
H68A H 0.299394 0.514613 0.349588 0.064 Uiso 1 1 calc R U . . .
H68B H 0.286444 0.523912 0.283900 0.064 Uiso 1 1 calc R U . . .
H68C H 0.315702 0.572115 0.315730 0.064 Uiso 1 1 calc R U . . .
C69 C 0.35204(9) 0.50441(14) 0.23907(11) 0.0491(8) Uani 1 1 d . U . . .
H69A H 0.359068 0.548992 0.238833 0.074 Uiso 1 1 calc R U . . .
H69B H 0.330608 0.497031 0.210931 0.074 Uiso 1 1 calc R U . . .
H69C H 0.373578 0.478715 0.229938 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4793(3) 0.4109(11) 0.4559(9) 0.050(2) Uani 0.541(5) 1 d D U P B 1
H70A H 0.491960 0.451756 0.455168 0.075 Uiso 0.541(5) 1 calc R U P B 1
H70B H 0.481281 0.389147 0.419892 0.075 Uiso 0.541(5) 1 calc R U P B 1
H70C H 0.491295 0.385348 0.486783 0.075 Uiso 0.541(5) 1 calc R U P B 1
C71 C 0.43501(16) 0.4491(3) 0.5239(2) 0.0444(14) Uani 0.541(5) 1 d . U P B 1
H71A H 0.446444 0.420023 0.552564 0.067 Uiso 0.541(5) 1 calc R U P B 1
H71B H 0.408414 0.455902 0.530128 0.067 Uiso 0.541(5) 1 calc R U P B 1
H71C H 0.448524 0.489290 0.526640 0.067 Uiso 0.541(5) 1 calc R U P B 1
C72 C 0.17548(8) 0.99683(16) 0.53157(11) 0.0486(8) Uani 1 1 d . U . . .
H72 H 0.164494 1.000218 0.566434 0.058 Uiso 1 1 calc R U . . .
C73 C 0.19015(7) 0.93997(14) 0.51538(11) 0.0396(6) Uani 1 1 d . U . . .
H73 H 0.188057 0.903795 0.538360 0.047 Uiso 1 1 calc R U . . .
C74 C 0.20790(6) 0.93537(12) 0.46587(10) 0.0292(5) Uani 1 1 d . U . . .
C75 C 0.21329(6) 0.99016(12) 0.43433(9) 0.0270(5) Uani 1 1 d . U . . .
C76 C 0.19519(7) 1.04628(12) 0.44767(10) 0.0331(6) Uani 1 1 d . U . . .
C77 C 0.17690(8) 1.04810(15) 0.49706(11) 0.0445(7) Uani 1 1 d . U . . .
H77 H 0.165059 1.086063 0.507068 0.053 Uiso 1 1 calc R U . . .
C79 C 0.24087(6) 1.04195(10) 0.35565(10) 0.0256(5) Uani 1 1 d . U . . .
C80 C 0.21689(7) 1.09401(11) 0.36041(11) 0.0303(5) Uani 1 1 d . U . . .
C81 C 0.19076(7) 1.10088(12) 0.40691(11) 0.0341(6) Uani 1 1 d . U . . .
C82 C 0.26851(6) 1.04381(11) 0.31688(10) 0.0271(5) Uani 1 1 d . U . . .
C83 C 0.26884(7) 1.09438(11) 0.27981(11) 0.0324(6) Uani 1 1 d . U . . .
H83 H 0.287359 1.095748 0.253391 0.039 Uiso 1 1 calc R U . . .
C84 C 0.24293(7) 1.14252(12) 0.28052(12) 0.0375(6) Uani 1 1 d . U . . .
H84 H 0.242340 1.175115 0.253115 0.045 Uiso 1 1 calc R U . . .
C85 C 0.21805(7) 1.14275(12) 0.32122(12) 0.0364(6) Uani 1 1 d . U . . .
H85 H 0.201058 1.177081 0.322875 0.044 Uiso 1 1 calc R U . . .
C86 C 0.21600(6) 0.87255(11) 0.43926(10) 0.0267(5) Uani 1 1 d . U . . .
C87 C 0.25278(6) 0.87856(11) 0.41230(9) 0.0237(5) Uani 1 1 d . U . . .
C88 C 0.26026(6) 0.93502(10) 0.38382(9) 0.0217(5) Uani 1 1 d . U . . .
C89 C 0.29131(6) 0.93805(10) 0.35167(9) 0.0229(5) Uani 1 1 d . U . . .
C90 C 0.29992(6) 0.99508(11) 0.31661(10) 0.0274(5) Uani 1 1 d . U . . .
C91 C 0.27800(6) 0.82935(11) 0.41179(10) 0.0241(5) Uani 1 1 d . U . . .
H91 H 0.273276 0.791918 0.431829 0.029 Uiso 1 1 calc R U . . .
C92 C 0.31019(6) 0.83307(10) 0.38269(10) 0.0239(5) Uani 1 1 d . U . . .
C93 C 0.31579(6) 0.88702(10) 0.35193(10) 0.0239(5) Uani 1 1 d . U . . .
H93 H 0.337007 0.889237 0.330353 0.029 Uiso 1 1 calc R U . . .
C94 C 0.14913(7) 1.10211(15) 0.38191(12) 0.0425(7) Uani 1 1 d . U . . .
H94A H 0.132884 1.113747 0.411455 0.064 Uiso 1 1 calc R U . . .
H94B H 0.141907 1.060355 0.367147 0.064 Uiso 1 1 calc R U . . .
H94C H 0.146157 1.133015 0.351241 0.064 Uiso 1 1 calc R U . . .
C95 C 0.19915(10) 1.16453(14) 0.43707(14) 0.0545(8) Uani 1 1 d . U . . .
H95A H 0.194113 1.198983 0.410054 0.082 Uiso 1 1 calc R U . . .
H95B H 0.225730 1.165797 0.452210 0.082 Uiso 1 1 calc R U . . .
H95C H 0.182923 1.169106 0.468047 0.082 Uiso 1 1 calc R U . . .
C96 C 0.30437(8) 0.97348(13) 0.25565(11) 0.0399(6) Uani 1 1 d . U . . .
H96A H 0.324976 0.942798 0.255835 0.060 Uiso 1 1 calc R U . . .
H96B H 0.310191 1.009900 0.232678 0.060 Uiso 1 1 calc R U . . .
H96C H 0.280771 0.954028 0.239687 0.060 Uiso 1 1 calc R U . . .
C97 C 0.33678(7) 1.02578(12) 0.34241(14) 0.0408(7) Uani 1 1 d . U . . .
H97A H 0.333188 1.041326 0.380358 0.061 Uiso 1 1 calc R U . . .
H97B H 0.343434 1.060961 0.318570 0.061 Uiso 1 1 calc R U . . .
H97C H 0.357180 0.994579 0.344719 0.061 Uiso 1 1 calc R U . . .
C98 C 0.18403(6) 0.86064(12) 0.39194(10) 0.0295(5) Uani 1 1 d . U . . .
H98A H 0.183270 0.895281 0.364659 0.044 Uiso 1 1 calc R U . . .
H98B H 0.159748 0.858082 0.408404 0.044 Uiso 1 1 calc R U . . .
H98C H 0.188791 0.821003 0.372746 0.044 Uiso 1 1 calc R U . . .
C99 C 0.21670(7) 0.81771(13) 0.48079(11) 0.0354(6) Uani 1 1 d . U . . .
H99A H 0.219502 0.778111 0.460466 0.053 Uiso 1 1 calc R U . . .
H99B H 0.193019 0.816969 0.498999 0.053 Uiso 1 1 calc R U . . .
H99C H 0.238020 0.822835 0.509562 0.053 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
N1 C2 1.374(3) . ?
N1 C6 1.386(3) . ?
N1 C13 1.397(3) . ?
N3 C2 1.397(3) . ?
N3 C4 1.373(3) . ?
N3 C10 1.401(3) . ?
N5 C4 1.390(3) . ?
N5 C6 1.376(3) . ?
N5 C7 1.392(3) . ?
N8 N9 1.405(3) . ?
N8 C7 1.305(3) . ?
N9 C6 1.292(3) . ?
N11 N12 1.394(3) . ?
N11 C10 1.305(3) . ?
N12 C4 1.293(3) . ?
N14 N15 1.404(3) . ?
N14 C13 1.306(3) . ?
N15 C2 1.288(3) . ?
N22 C19 1.418(4) . ?
N22 C23 1.438(4) . ?
N22 C32 1.414(5) . ?
N50 C47 1.36(3) . ?
N50 C51 1.481(19) . ?
N50 C60 1.40(2) . ?
N78 C75 1.414(3) . ?
N78 C79 1.420(3) . ?
N78 C88 1.413(3) . ?
C7 C36 1.459(3) . ?
C10 C64 1.456(3) . ?
C13 C92 1.466(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(4) . ?
C16 C21 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(5) . ?
C18 C19 1.404(5) . ?
C18 C30 1.515(5) . ?
C19 C20 1.394(3) . ?
C20 C21 1.388(4) . ?
C20 C25 1.508(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.406(3) . ?
C23 C26 1.402(4) . ?
C24 C25 1.524(4) . ?
C24 C29 1.379(3) . ?
C25 C38 1.541(4) . ?
C25 C39 1.529(4) . ?
C26 C27 1.395(4) . ?
C26 C34 1.513(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.519(4) . ?
C30 C42 1.540(4) . ?
C30 C43 1.536(10) . ?
C31 C32 1.408(6) . ?
C31 C35 1.383(5) . ?
C32 C33 1.432(5) . ?
C33 C34 1.517(4) . ?
C33 C37 1.385(3) . ?
C34 C40 1.537(4) . ?
C34 C41 1.540(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(5) . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.38(3) . ?
C44A C49A 1.37(3) . ?
C45 C46 1.21(2) . ?
C46 C47 1.51(2) . ?
C46 C58 1.509(11) . ?
C47 C48 1.31(3) . ?
C48 C53 1.58(2) . ?
C48A C49A 1.42(3) . ?
C48A C53 1.45(2) . ?
C49A H49A 0.9500 . ?
C51 C52 1.401(3) . ?
C51 C54 1.405(3) . ?
C52 C53 1.510(3) . ?
C52 C57 1.391(3) . ?
C53 C66 1.531(4) . ?
C53 C67 1.552(4) . ?
C54 C55 1.392(3) . ?
C54 C62 1.512(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.512(8) . ?
C58 C70 1.529(13) . ?
C58 C71 1.539(7) . ?
C59 C60 1.485(7) . ?
C59 C63 1.378(12) . ?
C60 C61 1.398(3) . ?
C61 C62 1.517(3) . ?
C61 C65 1.387(3) . ?
C62 C68 1.548(3) . ?
C62 C69 1.536(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.417(11) . ?
C64 C65 1.385(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.384(4) . ?
C72 C77 1.368(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(3) . ?
C74 C75 1.408(4) . ?
C74 C86 1.516(3) . ?
C75 C76 1.405(3) . ?
C76 C77 1.393(4) . ?
C76 C81 1.511(4) . ?
C77 H77 0.9500 . ?
C79 C80 1.407(3) . ?
C79 C82 1.406(3) . ?
C80 C81 1.513(4) . ?
C80 C85 1.396(4) . ?
C81 C94 1.544(3) . ?
C81 C95 1.547(4) . ?
C82 C83 1.391(3) . ?
C82 C90 1.523(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.377(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.368(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.511(3) . ?
C86 C98 1.546(3) . ?
C86 C99 1.526(3) . ?
C87 C88 1.415(3) . ?
C87 C91 1.378(3) . ?
C88 C89 1.398(3) . ?
C89 C90 1.518(3) . ?
C89 C93 1.390(3) . ?
C90 C96 1.542(4) . ?
C90 C97 1.540(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.391(3) . ?
C92 C93 1.384(3) . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 122.29(18) . . ?
C2 N1 C13 103.77(17) . . ?
C6 N1 C13 133.31(19) . . ?
C2 N3 C10 133.89(19) . . ?
C4 N3 C2 121.47(18) . . ?
C4 N3 C10 103.43(18) . . ?
C4 N5 C7 133.11(19) . . ?
C6 N5 C4 122.34(19) . . ?
C6 N5 C7 103.79(18) . . ?
C7 N8 N9 109.06(19) . . ?
C6 N9 N8 105.60(18) . . ?
C10 N11 N12 109.47(19) . . ?
C4 N12 N11 105.64(19) . . ?
C13 N14 N15 109.36(18) . . ?
C2 N15 N14 105.46(18) . . ?
C19 N22 C23 119.2(3) . . ?
C32 N22 C19 118.9(3) . . ?
C32 N22 C23 119.5(3) . . ?
C47 N50 C51 115.8(16) . . ?
C47 N50 C60 126.2(17) . . ?
C60 N50 C51 117.2(13) . . ?
C75 N78 C79 119.61(19) . . ?
C88 N78 C75 119.48(19) . . ?
C88 N78 C79 119.78(18) . . ?
N1 C2 N3 117.94(19) . . ?
N15 C2 N1 112.76(19) . . ?
N15 C2 N3 129.3(2) . . ?
N3 C4 N5 117.77(19) . . ?
N12 C4 N3 112.7(2) . . ?
N12 C4 N5 129.5(2) . . ?
N5 C6 N1 117.30(19) . . ?
N9 C6 N1 130.2(2) . . ?
N9 C6 N5 112.49(19) . . ?
N5 C7 C36 126.1(2) . . ?
N8 C7 N5 109.06(19) . . ?
N8 C7 C36 124.7(2) . . ?
N3 C10 C64 127.3(2) . . ?
N11 C10 N3 108.7(2) . . ?
N11 C10 C64 123.9(2) . . ?
N1 C13 C92 127.7(2) . . ?
N14 C13 N1 108.64(19) . . ?
N14 C13 C92 123.68(19) . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 C30 115.4(3) . . ?
C19 C18 C30 123.2(3) . . ?
C18 C19 N22 121.9(3) . . ?
C20 C19 N22 119.7(3) . . ?
C20 C19 C18 117.8(3) . . ?
C19 C20 C25 121.5(2) . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 C25 119.3(2) . . ?
C16 C21 C20 121.8(3) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C24 C23 N22 119.2(2) . . ?
C26 C23 N22 121.6(2) . . ?
C26 C23 C24 118.9(2) . . ?
C23 C24 C25 120.4(2) . . ?
C29 C24 C23 119.3(2) . . ?
C29 C24 C25 119.9(2) . . ?
C20 C25 C24 110.3(2) . . ?
C20 C25 C38 106.7(2) . . ?
C20 C25 C39 112.1(2) . . ?
C24 C25 C38 107.5(2) . . ?
C24 C25 C39 111.8(2) . . ?
C39 C25 C38 108.2(3) . . ?
C23 C26 C34 123.0(2) . . ?
C27 C26 C23 118.9(2) . . ?
C27 C26 C34 117.9(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(2) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 H29 119.0 . . ?
C28 C29 C24 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C18 C30 C31 110.4(3) . . ?
C18 C30 C42 108.5(3) . . ?
C18 C30 C43 110.5(5) . . ?
C31 C30 C42 109.5(3) . . ?
C31 C30 C43 108.6(5) . . ?
C43 C30 C42 109.3(4) . . ?
C32 C31 C30 124.0(3) . . ?
C35 C31 C30 116.8(3) . . ?
C35 C31 C32 119.2(4) . . ?
N22 C32 C33 119.7(4) . . ?
C31 C32 N22 120.9(4) . . ?
C31 C32 C33 119.5(4) . . ?
C32 C33 C34 124.1(3) . . ?
C37 C33 C32 118.7(3) . . ?
C37 C33 C34 117.1(2) . . ?
C26 C34 C33 110.8(2) . . ?
C26 C34 C40 110.0(2) . . ?
C26 C34 C41 108.2(2) . . ?
C33 C34 C40 109.3(2) . . ?
C33 C34 C41 108.7(2) . . ?
C40 C34 C41 109.9(3) . . ?
C31 C35 H35 119.1 . . ?
C31 C35 C36 121.7(4) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C7 118.4(3) . . ?
C37 C36 C7 123.0(2) . . ?
C37 C36 C35 118.6(3) . . ?
C33 C37 H37 119.0 . . ?
C36 C37 C33 122.0(2) . . ?
C36 C37 H37 119.0 . . ?
C25 C38 H38A 109.5 . . ?
C25 C38 H38B 109.5 . . ?
C25 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C39 H39A 109.5 . . ?
C25 C39 H39B 109.5 . . ?
C25 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C42 H42A 109.5 . . ?
C30 C42 H42B 109.5 . . ?
C30 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C43 H43A 109.5 . . ?
C30 C43 H43B 109.5 . . ?
C30 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45A C44A H44A 120.2 . . ?
C49A C44A H44A 120.2 . . ?
C49A C44A C45A 120(2) . . ?
C45 C46 C47 121.6(17) . . ?
C45 C46 C58 113.9(15) . . ?
C58 C46 C47 123.7(11) . . ?
N50 C47 C46 117.0(17) . . ?
C48 C47 N50 128.9(19) . . ?
C48 C47 C46 112.9(19) . . ?
C47 C48 C53 119.8(19) . . ?
C49A C48A C53 120(2) . . ?
C44A C49A C48A 126(2) . . ?
C44A C49A H49A 116.9 . . ?
C48A C49A H49A 116.9 . . ?
C52 C51 N50 120.2(8) . . ?
C52 C51 C54 119.1(2) . . ?
C54 C51 N50 120.4(8) . . ?
C51 C52 C53 123.4(2) . . ?
C57 C52 C51 119.0(2) . . ?
C57 C52 C53 117.6(2) . . ?
C48A C53 C52 112.0(10) . . ?
C48A C53 C66 111.1(9) . . ?
C48A C53 C67 106.3(12) . . ?
C52 C53 C48 110.5(10) . . ?
C52 C53 C66 109.7(2) . . ?
C52 C53 C67 108.3(2) . . ?
C66 C53 C48 109.5(9) . . ?
C66 C53 C67 109.4(3) . . ?
C67 C53 C48 109.5(11) . . ?
C51 C54 C62 123.8(2) . . ?
C55 C54 C51 119.4(2) . . ?
C55 C54 C62 116.8(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.7(2) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 H56 120.8 . . ?
C57 C56 C55 118.3(2) . . ?
C57 C56 H56 120.8 . . ?
C52 C57 H57 118.9 . . ?
C56 C57 C52 122.3(2) . . ?
C56 C57 H57 118.9 . . ?
C46 C58 C59 110.6(6) . . ?
C46 C58 C70 109.4(9) . . ?
C46 C58 C71 109.8(5) . . ?
C59 C58 C70 109.9(11) . . ?
C59 C58 C71 108.5(4) . . ?
C70 C58 C71 108.6(7) . . ?
C60 C59 C58 124.1(5) . . ?
C63 C59 C58 116.2(7) . . ?
C63 C59 C60 119.4(7) . . ?
N50 C60 C59 116.5(8) . . ?
N50 C60 C61 122.4(9) . . ?
C61 C60 C59 118.2(3) . . ?
C60 C61 C62 123.5(2) . . ?
C65 C61 C60 119.4(2) . . ?
C65 C61 C62 117.1(2) . . ?
C54 C62 C61 110.96(19) . . ?
C54 C62 C68 108.4(2) . . ?
C54 C62 C69 109.3(2) . . ?
C61 C62 C68 109.53(19) . . ?
C61 C62 C69 108.9(2) . . ?
C69 C62 C68 109.7(2) . . ?
C59 C63 H63 120.2 . . ?
C59 C63 C64 119.7(8) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C10 116.7(5) . . ?
C65 C64 C10 123.4(2) . . ?
C65 C64 C63 119.8(5) . . ?
C61 C65 H65 118.9 . . ?
C64 C65 C61 122.3(2) . . ?
C64 C65 H65 118.9 . . ?
C53 C66 H66A 109.5 . . ?
C53 C66 H66B 109.5 . . ?
C53 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 C67 H67A 109.5 . . ?
C53 C67 H67B 109.5 . . ?
C53 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C58 C70 H70A 109.5 . . ?
C58 C70 H70B 109.5 . . ?
C58 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72 120.2 . . ?
C77 C72 H72 120.2 . . ?
C77 C72 C73 119.6(2) . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(3) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 119.2(2) . . ?
C73 C74 C86 122.3(2) . . ?
C75 C74 C86 117.8(2) . . ?
C74 C75 N78 119.3(2) . . ?
C76 C75 N78 121.0(2) . . ?
C76 C75 C74 119.7(2) . . ?
C75 C76 C81 122.1(2) . . ?
C77 C76 C75 118.1(2) . . ?
C77 C76 C81 119.3(2) . . ?
C72 C77 C76 121.9(3) . . ?
C72 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C80 C79 N78 119.8(2) . . ?
C82 C79 N78 120.6(2) . . ?
C82 C79 C80 119.6(2) . . ?
C79 C80 C81 123.4(2) . . ?
C85 C80 C79 118.4(2) . . ?
C85 C80 C81 118.2(2) . . ?
C76 C81 C80 111.06(19) . . ?
C76 C81 C94 107.5(2) . . ?
C76 C81 C95 111.7(2) . . ?
C80 C81 C94 110.4(2) . . ?
C80 C81 C95 108.5(2) . . ?
C94 C81 C95 107.6(2) . . ?
C79 C82 C90 122.6(2) . . ?
C83 C82 C79 118.9(2) . . ?
C83 C82 C90 118.4(2) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 C82 121.5(2) . . ?
C84 C83 H83 119.2 . . ?
C83 C84 H84 120.5 . . ?
C85 C84 C83 119.1(2) . . ?
C85 C84 H84 120.5 . . ?
C80 C85 H85 119.0 . . ?
C84 C85 C80 121.9(2) . . ?
C84 C85 H85 119.0 . . ?
C74 C86 C98 107.06(18) . . ?
C74 C86 C99 113.3(2) . . ?
C87 C86 C74 107.84(19) . . ?
C87 C86 C98 108.14(18) . . ?
C87 C86 C99 111.99(19) . . ?
C99 C86 C98 108.3(2) . . ?
C88 C87 C86 118.77(19) . . ?
C91 C87 C86 121.8(2) . . ?
C91 C87 C88 119.3(2) . . ?
N78 C88 C87 119.18(19) . . ?
C89 C88 N78 121.3(2) . . ?
C89 C88 C87 119.5(2) . . ?
C88 C89 C90 123.0(2) . . ?
C93 C89 C88 119.0(2) . . ?
C93 C89 C90 117.9(2) . . ?
C82 C90 C96 110.1(2) . . ?
C82 C90 C97 107.88(19) . . ?
C89 C90 C82 110.91(19) . . ?
C89 C90 C96 108.75(19) . . ?
C89 C90 C97 109.0(2) . . ?
C97 C90 C96 110.2(2) . . ?
C87 C91 H91 119.2 . . ?
C87 C91 C92 121.7(2) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 C13 117.6(2) . . ?
C93 C92 C13 123.8(2) . . ?
C93 C92 C91 118.3(2) . . ?
C89 C93 H93 119.0 . . ?
C92 C93 C89 122.0(2) . . ?
C92 C93 H93 119.0 . . ?
C81 C94 H94A 109.5 . . ?
C81 C94 H94B 109.5 . . ?
C81 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C81 C95 H95A 109.5 . . ?
C81 C95 H95B 109.5 . . ?
C81 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 H97A 109.5 . . ?
C90 C97 H97B 109.5 . . ?
C90 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C86 C98 H98A 109.5 . . ?
C86 C98 H98B 109.5 . . ?
C86 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C86 C99 H99A 109.5 . . ?
C86 C99 H99B 109.5 . . ?
C86 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C92 C91 -146.6(2) . . . . ?
N1 C13 C92 C93 40.0(4) . . . . ?
N3 C10 C64 C63 -138.7(4) . . . . ?
N3 C10 C64 C65 36.3(4) . . . . ?
N5 C7 C36 C35 -142.6(3) . . . . ?
N5 C7 C36 C37 39.2(4) . . . . ?
N8 N9 C6 N1 179.9(2) . . . . ?
N8 N9 C6 N5 0.3(3) . . . . ?
N8 C7 C36 C35 40.4(4) . . . . ?
N8 C7 C36 C37 -137.8(3) . . . . ?
N9 N8 C7 N5 0.2(3) . . . . ?
N9 N8 C7 C36 177.6(2) . . . . ?
N11 N12 C4 N3 0.0(3) . . . . ?
N11 N12 C4 N5 177.2(2) . . . . ?
N11 C10 C64 C63 42.7(5) . . . . ?
N11 C10 C64 C65 -142.3(3) . . . . ?
N12 N11 C10 N3 0.8(3) . . . . ?
N12 N11 C10 C64 179.7(2) . . . . ?
N14 N15 C2 N1 0.0(3) . . . . ?
N14 N15 C2 N3 178.5(2) . . . . ?
N14 C13 C92 C91 34.1(3) . . . . ?
N14 C13 C92 C93 -139.2(2) . . . . ?
N15 N14 C13 N1 0.8(3) . . . . ?
N15 N14 C13 C92 -179.8(2) . . . . ?
N22 C19 C20 C21 -178.1(3) . . . . ?
N22 C19 C20 C25 -3.9(4) . . . . ?
N22 C23 C24 C25 8.6(4) . . . . ?
N22 C23 C24 C29 -178.5(3) . . . . ?
N22 C23 C26 C27 178.9(3) . . . . ?
N22 C23 C26 C34 -5.6(4) . . . . ?
N22 C32 C33 C34 -0.9(5) . . . . ?
N22 C32 C33 C37 174.9(3) . . . . ?
N50 C47 C48 C53 15(5) . . . . ?
N50 C51 C52 C53 -1.9(11) . . . . ?
N50 C51 C52 C57 178.4(11) . . . . ?
N50 C51 C54 C55 -177.6(11) . . . . ?
N50 C51 C54 C62 0.5(11) . . . . ?
N50 C60 C61 C62 -10.4(11) . . . . ?
N50 C60 C61 C65 169.3(11) . . . . ?
N78 C75 C76 C77 -171.9(2) . . . . ?
N78 C75 C76 C81 16.1(3) . . . . ?
N78 C79 C80 C81 11.8(3) . . . . ?
N78 C79 C80 C85 -170.2(2) . . . . ?
N78 C79 C82 C83 171.5(2) . . . . ?
N78 C79 C82 C90 -13.0(3) . . . . ?
N78 C88 C89 C90 -4.9(3) . . . . ?
N78 C88 C89 C93 174.52(19) . . . . ?
C2 N1 C6 N5 7.2(3) . . . . ?
C2 N1 C6 N9 -172.5(2) . . . . ?
C2 N1 C13 N14 -0.8(2) . . . . ?
C2 N1 C13 C92 179.8(2) . . . . ?
C2 N3 C4 N5 -8.0(3) . . . . ?
C2 N3 C4 N12 169.5(2) . . . . ?
C2 N3 C10 N11 -167.8(2) . . . . ?
C2 N3 C10 C64 13.5(4) . . . . ?
C4 N3 C2 N1 6.6(3) . . . . ?
C4 N3 C2 N15 -171.8(2) . . . . ?
C4 N3 C10 N11 -0.8(3) . . . . ?
C4 N3 C10 C64 -179.6(2) . . . . ?
C4 N5 C6 N1 -8.7(3) . . . . ?
C4 N5 C6 N9 171.0(2) . . . . ?
C4 N5 C7 N8 -169.8(2) . . . . ?
C4 N5 C7 C36 12.8(4) . . . . ?
C6 N1 C2 N3 -6.2(3) . . . . ?
C6 N1 C2 N15 172.5(2) . . . . ?
C6 N1 C13 N14 -171.5(2) . . . . ?
C6 N1 C13 C92 9.1(4) . . . . ?
C6 N5 C4 N3 9.2(3) . . . . ?
C6 N5 C4 N12 -167.8(2) . . . . ?
C6 N5 C7 N8 0.0(3) . . . . ?
C6 N5 C7 C36 -177.4(2) . . . . ?
C7 N5 C4 N3 177.5(2) . . . . ?
C7 N5 C4 N12 0.4(4) . . . . ?
C7 N5 C6 N1 -179.9(2) . . . . ?
C7 N5 C6 N9 -0.2(3) . . . . ?
C7 N8 N9 C6 -0.3(3) . . . . ?
C7 C36 C37 C33 175.5(2) . . . . ?
C10 N3 C2 N1 171.7(2) . . . . ?
C10 N3 C2 N15 -6.7(4) . . . . ?
C10 N3 C4 N5 -177.1(2) . . . . ?
C10 N3 C4 N12 0.5(3) . . . . ?
C10 N11 N12 C4 -0.5(3) . . . . ?
C10 C64 C65 C61 176.8(2) . . . . ?
C13 N1 C2 N3 -178.17(19) . . . . ?
C13 N1 C2 N15 0.5(3) . . . . ?
C13 N1 C6 N5 176.5(2) . . . . ?
C13 N1 C6 N9 -3.2(4) . . . . ?
C13 N14 N15 C2 -0.5(3) . . . . ?
C13 C92 C93 C89 176.4(2) . . . . ?
C16 C17 C18 C19 -7.4(5) . . . . ?
C16 C17 C18 C30 172.5(3) . . . . ?
C17 C16 C21 C20 3.3(5) . . . . ?
C17 C18 C19 N22 -178.1(3) . . . . ?
C17 C18 C19 C20 10.1(5) . . . . ?
C17 C18 C30 C31 174.4(3) . . . . ?
C17 C18 C30 C42 -65.6(4) . . . . ?
C17 C18 C30 C43 54.3(6) . . . . ?
C18 C19 C20 C21 -6.2(4) . . . . ?
C18 C19 C20 C25 168.0(3) . . . . ?
C18 C30 C31 C32 2.2(5) . . . . ?
C18 C30 C31 C35 -176.6(3) . . . . ?
C19 N22 C23 C24 17.9(4) . . . . ?
C19 N22 C23 C26 -167.2(3) . . . . ?
C19 N22 C32 C31 -9.3(5) . . . . ?
C19 N22 C32 C33 170.4(3) . . . . ?
C19 C18 C30 C31 -5.7(5) . . . . ?
C19 C18 C30 C42 114.3(3) . . . . ?
C19 C18 C30 C43 -125.8(5) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
C19 C20 C25 C24 27.4(3) . . . . ?
C19 C20 C25 C38 -88.9(3) . . . . ?
C19 C20 C25 C39 152.7(3) . . . . ?
C21 C16 C17 C18 0.5(5) . . . . ?
C21 C20 C25 C24 -158.4(2) . . . . ?
C21 C20 C25 C38 85.2(3) . . . . ?
C21 C20 C25 C39 -33.1(4) . . . . ?
C23 N22 C19 C18 168.0(3) . . . . ?
C23 N22 C19 C20 -20.5(4) . . . . ?
C23 N22 C32 C31 -171.3(3) . . . . ?
C23 N22 C32 C33 8.3(5) . . . . ?
C23 C24 C25 C20 -29.6(3) . . . . ?
C23 C24 C25 C38 86.3(3) . . . . ?
C23 C24 C25 C39 -155.1(3) . . . . ?
C23 C24 C29 C28 -1.9(4) . . . . ?
C23 C26 C27 C28 1.4(4) . . . . ?
C23 C26 C34 C33 11.7(4) . . . . ?
C23 C26 C34 C40 132.6(3) . . . . ?
C23 C26 C34 C41 -107.4(3) . . . . ?
C24 C23 C26 C27 -6.3(4) . . . . ?
C24 C23 C26 C34 169.2(2) . . . . ?
C25 C20 C21 C16 -174.7(3) . . . . ?
C25 C24 C29 C28 171.1(2) . . . . ?
C26 C23 C24 C25 -166.4(2) . . . . ?
C26 C23 C24 C29 6.5(4) . . . . ?
C26 C27 C28 C29 3.3(4) . . . . ?
C27 C26 C34 C33 -172.7(2) . . . . ?
C27 C26 C34 C40 -51.9(3) . . . . ?
C27 C26 C34 C41 68.2(3) . . . . ?
C27 C28 C29 C24 -3.1(4) . . . . ?
C29 C24 C25 C20 157.5(2) . . . . ?
C29 C24 C25 C38 -86.6(3) . . . . ?
C29 C24 C25 C39 32.1(4) . . . . ?
C30 C18 C19 N22 2.0(5) . . . . ?
C30 C18 C19 C20 -169.7(3) . . . . ?
C30 C31 C32 N22 5.1(6) . . . . ?
C30 C31 C32 C33 -174.5(3) . . . . ?
C30 C31 C35 C36 176.6(3) . . . . ?
C31 C32 C33 C34 178.7(3) . . . . ?
C31 C32 C33 C37 -5.4(5) . . . . ?
C31 C35 C36 C7 -176.9(3) . . . . ?
C31 C35 C36 C37 1.4(5) . . . . ?
C32 N22 C19 C18 5.9(5) . . . . ?
C32 N22 C19 C20 177.4(3) . . . . ?
C32 N22 C23 C24 179.9(3) . . . . ?
C32 N22 C23 C26 -5.3(5) . . . . ?
C32 C31 C35 C36 -2.2(6) . . . . ?
C32 C33 C34 C26 -8.6(4) . . . . ?
C32 C33 C34 C40 -129.8(3) . . . . ?
C32 C33 C34 C41 110.2(3) . . . . ?
C32 C33 C37 C36 4.7(4) . . . . ?
C34 C26 C27 C28 -174.4(2) . . . . ?
C34 C33 C37 C36 -179.2(2) . . . . ?
C35 C31 C32 N22 -176.1(3) . . . . ?
C35 C31 C32 C33 4.3(5) . . . . ?
C35 C36 C37 C33 -2.6(4) . . . . ?
C37 C33 C34 C26 175.5(2) . . . . ?
C37 C33 C34 C40 54.3(4) . . . . ?
C37 C33 C34 C41 -65.7(3) . . . . ?
C42 C30 C31 C32 -117.2(4) . . . . ?
C42 C30 C31 C35 64.0(4) . . . . ?
C43 C30 C31 C32 123.5(5) . . . . ?
C43 C30 C31 C35 -55.3(5) . . . . ?
C45 C46 C47 N50 -177(2) . . . . ?
C45 C46 C47 C48 14(3) . . . . ?
C45 C46 C58 C59 176.6(17) . . . . ?
C45 C46 C58 C70 55.3(19) . . . . ?
C45 C46 C58 C71 -63.7(17) . . . . ?
C45A C44A C49A C48A 0(3) . . . . ?
C46 C47 C48 C53 -177.5(17) . . . . ?
C46 C58 C59 C60 -9.7(8) . . . . ?
C46 C58 C59 C63 176.5(6) . . . . ?
C47 N50 C51 C52 4(2) . . . . ?
C47 N50 C51 C54 178.6(17) . . . . ?
C47 N50 C60 C59 -14(3) . . . . ?
C47 N50 C60 C61 -175(2) . . . . ?
C47 C46 C58 C59 7.2(15) . . . . ?
C47 C46 C58 C70 -114.1(16) . . . . ?
C47 C46 C58 C71 126.8(14) . . . . ?
C47 C48 C53 C52 -10(3) . . . . ?
C47 C48 C53 C66 -131(2) . . . . ?
C47 C48 C53 C67 109(2) . . . . ?
C49A C48A C53 C52 -179.0(17) . . . . ?
C49A C48A C53 C66 58(2) . . . . ?
C49A C48A C53 C67 -61(2) . . . . ?
C51 N50 C47 C46 -178.5(16) . . . . ?
C51 N50 C47 C48 -12(4) . . . . ?
C51 N50 C60 C59 176.3(11) . . . . ?
C51 N50 C60 C61 16(2) . . . . ?
C51 C52 C53 C48 4.4(11) . . . . ?
C51 C52 C53 C48A 1.4(12) . . . . ?
C51 C52 C53 C66 125.2(3) . . . . ?
C51 C52 C53 C67 -115.5(3) . . . . ?
C51 C52 C57 C56 -1.9(3) . . . . ?
C51 C54 C55 C56 0.3(3) . . . . ?
C51 C54 C62 C61 5.0(3) . . . . ?
C51 C54 C62 C68 -115.3(2) . . . . ?
C51 C54 C62 C69 125.1(3) . . . . ?
C52 C51 C54 C55 -3.1(3) . . . . ?
C52 C51 C54 C62 175.0(2) . . . . ?
C53 C48A C49A C44A 176.5(18) . . . . ?
C53 C52 C57 C56 178.3(2) . . . . ?
C54 C51 C52 C53 -176.4(2) . . . . ?
C54 C51 C52 C57 3.9(3) . . . . ?
C54 C55 C56 C57 1.7(4) . . . . ?
C55 C54 C62 C61 -176.8(2) . . . . ?
C55 C54 C62 C68 62.9(3) . . . . ?
C55 C54 C62 C69 -56.6(3) . . . . ?
C55 C56 C57 C52 -0.8(4) . . . . ?
C57 C52 C53 C48 -175.9(11) . . . . ?
C57 C52 C53 C48A -178.9(12) . . . . ?
C57 C52 C53 C66 -55.1(3) . . . . ?
C57 C52 C53 C67 64.2(3) . . . . ?
C58 C46 C47 N50 -8(3) . . . . ?
C58 C46 C47 C48 -177.3(18) . . . . ?
C58 C59 C60 N50 13.2(13) . . . . ?
C58 C59 C60 C61 174.4(4) . . . . ?
C58 C59 C63 C64 178.8(5) . . . . ?
C59 C60 C61 C62 -170.5(3) . . . . ?
C59 C60 C61 C65 9.2(4) . . . . ?
C59 C63 C64 C10 -179.6(5) . . . . ?
C59 C63 C64 C65 5.2(8) . . . . ?
C60 N50 C47 C46 12(4) . . . . ?
C60 N50 C47 C48 179(3) . . . . ?
C60 N50 C51 C52 174.5(10) . . . . ?
C60 N50 C51 C54 -11(2) . . . . ?
C60 C59 C63 C64 4.7(9) . . . . ?
C60 C61 C62 C54 -0.4(3) . . . . ?
C60 C61 C62 C68 119.3(3) . . . . ?
C60 C61 C62 C69 -120.8(3) . . . . ?
C60 C61 C65 C64 0.7(3) . . . . ?
C62 C54 C55 C56 -178.0(2) . . . . ?
C62 C61 C65 C64 -179.5(2) . . . . ?
C63 C59 C60 N50 -173.3(12) . . . . ?
C63 C59 C60 C61 -12.0(7) . . . . ?
C63 C64 C65 C61 -8.3(5) . . . . ?
C65 C61 C62 C54 179.89(19) . . . . ?
C65 C61 C62 C68 -60.4(3) . . . . ?
C65 C61 C62 C69 59.5(3) . . . . ?
C70 C58 C59 C60 111.2(9) . . . . ?
C70 C58 C59 C63 -62.5(10) . . . . ?
C71 C58 C59 C60 -130.2(5) . . . . ?
C71 C58 C59 C63 56.1(7) . . . . ?
C72 C73 C74 C75 4.6(4) . . . . ?
C72 C73 C74 C86 -165.1(2) . . . . ?
C73 C72 C77 C76 -4.8(4) . . . . ?
C73 C74 C75 N78 170.3(2) . . . . ?
C73 C74 C75 C76 -10.9(3) . . . . ?
C73 C74 C86 C87 -145.8(2) . . . . ?
C73 C74 C86 C98 98.0(3) . . . . ?
C73 C74 C86 C99 -21.3(3) . . . . ?
C74 C75 C76 C77 9.3(3) . . . . ?
C74 C75 C76 C81 -162.7(2) . . . . ?
C74 C86 C87 C88 -39.5(3) . . . . ?
C74 C86 C87 C91 144.5(2) . . . . ?
C75 N78 C79 C80 -12.7(3) . . . . ?
C75 N78 C79 C82 168.9(2) . . . . ?
C75 N78 C88 C87 19.3(3) . . . . ?
C75 N78 C88 C89 -160.1(2) . . . . ?
C75 C74 C86 C87 44.3(3) . . . . ?
C75 C74 C86 C98 -71.9(2) . . . . ?
C75 C74 C86 C99 168.8(2) . . . . ?
C75 C76 C77 C72 -1.5(4) . . . . ?
C75 C76 C81 C80 -15.9(3) . . . . ?
C75 C76 C81 C94 105.0(3) . . . . ?
C75 C76 C81 C95 -137.2(3) . . . . ?
C77 C72 C73 C74 3.2(4) . . . . ?
C77 C76 C81 C80 172.2(2) . . . . ?
C77 C76 C81 C94 -66.9(3) . . . . ?
C77 C76 C81 C95 50.9(3) . . . . ?
C79 N78 C75 C74 177.8(2) . . . . ?
C79 N78 C75 C76 -1.0(3) . . . . ?
C79 N78 C88 C87 -172.89(19) . . . . ?
C79 N78 C88 C89 7.7(3) . . . . ?
C79 C80 C81 C76 2.1(3) . . . . ?
C79 C80 C81 C94 -117.1(3) . . . . ?
C79 C80 C81 C95 125.3(2) . . . . ?
C79 C80 C85 C84 -3.2(4) . . . . ?
C79 C82 C83 C84 0.3(4) . . . . ?
C79 C82 C90 C89 14.6(3) . . . . ?
C79 C82 C90 C96 135.0(2) . . . . ?
C79 C82 C90 C97 -104.7(3) . . . . ?
C80 C79 C82 C83 -6.8(3) . . . . ?
C80 C79 C82 C90 168.6(2) . . . . ?
C81 C76 C77 C72 170.7(3) . . . . ?
C81 C80 C85 C84 174.9(2) . . . . ?
C82 C79 C80 C81 -169.8(2) . . . . ?
C82 C79 C80 C85 8.2(3) . . . . ?
C82 C83 C84 C85 4.7(4) . . . . ?
C83 C82 C90 C89 -169.9(2) . . . . ?
C83 C82 C90 C96 -49.5(3) . . . . ?
C83 C82 C90 C97 70.8(3) . . . . ?
C83 C84 C85 C80 -3.2(4) . . . . ?
C85 C80 C81 C76 -175.9(2) . . . . ?
C85 C80 C81 C94 64.9(3) . . . . ?
C85 C80 C81 C95 -52.8(3) . . . . ?
C86 C74 C75 N78 -19.5(3) . . . . ?
C86 C74 C75 C76 159.3(2) . . . . ?
C86 C87 C88 N78 10.0(3) . . . . ?
C86 C87 C88 C89 -170.6(2) . . . . ?
C86 C87 C91 C92 174.2(2) . . . . ?
C87 C88 C89 C90 175.8(2) . . . . ?
C87 C88 C89 C93 -4.9(3) . . . . ?
C87 C91 C92 C13 -176.2(2) . . . . ?
C87 C91 C92 C93 -2.5(3) . . . . ?
C88 N78 C75 C74 -14.4(3) . . . . ?
C88 N78 C75 C76 166.8(2) . . . . ?
C88 N78 C79 C80 179.54(19) . . . . ?
C88 N78 C79 C82 1.2(3) . . . . ?
C88 C87 C91 C92 -1.8(3) . . . . ?
C88 C89 C90 C82 -5.8(3) . . . . ?
C88 C89 C90 C96 -127.0(2) . . . . ?
C88 C89 C90 C97 112.9(2) . . . . ?
C88 C89 C93 C92 0.6(3) . . . . ?
C90 C82 C83 C84 -175.3(2) . . . . ?
C90 C89 C93 C92 180.0(2) . . . . ?
C91 C87 C88 N78 -173.93(19) . . . . ?
C91 C87 C88 C89 5.5(3) . . . . ?
C91 C92 C93 C89 3.1(3) . . . . ?
C93 C89 C90 C82 174.86(19) . . . . ?
C93 C89 C90 C96 53.7(3) . . . . ?
C93 C89 C90 C97 -66.5(3) . . . . ?
C98 C86 C87 C88 76.0(3) . . . . ?
C98 C86 C87 C91 -100.0(2) . . . . ?
C99 C86 C87 C88 -164.8(2) . . . . ?
C99 C86 C87 C91 19.2(3) . . . . ?

# end Validation Reply Form
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id RH-01-30
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_zh069_0m            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.78 eA-3  
RESPONSE: This peak is likely the result of some small impurity in the
crystal.  Peaks similar to this one appear at analogous positions throughout
the structure.  Attempts to remove this impurity have been made however the 
impurity persists.
;
_vrf_PLAT934_zh069_0m            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: These reflections, while outliers, were not removed because they
are not reflections blocked by the beamstop.  Without knowing why they are 
outliers it is not advisable that they be arbitrarily removed.
;
