# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Wallace24
_database_code_depnum_ccdc_archive 'CCDC 2168004'
loop_
_audit_author_name
_audit_author_address
'Karl J Wallace'
;University of Southern Mississippi
United States of America
;
_audit_update_record             
;
2022-04-21 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 N4 O2'
_chemical_formula_sum            'C33 H32 N4 O2'
_chemical_formula_weight         516.63

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3318(4)
_cell_length_b                   13.1141(5)
_cell_length_c                   18.3687(7)
_cell_angle_alpha                76.736(3)
_cell_angle_beta                 88.534(2)
_cell_angle_gamma                86.056(2)
_cell_volume                     2650.46(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4566
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      29.76

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35735
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         31.025
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             16408
_reflns_number_gt                9532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+0.1912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16408
_refine_ls_number_parameters     777
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2018
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.36055(12) 0.15348(11) 0.32374(8) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.21067(14) -0.09332(11) 0.08035(9) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.24688(14) -0.00742(12) 0.17435(9) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.17820(13) -0.07211(12) 0.22470(9) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.69916(14) -0.07825(13) 0.39108(9) 0.0225(3) Uani 1 1 d D . . . .
N4 N 0.04061(16) 0.41051(13) 0.27783(10) 0.0268(4) Uani 1 1 d D . . . .
C1 C 0.43491(15) 0.07605(14) 0.30422(10) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.52747(16) 0.03927(14) 0.35363(10) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.5353 0.0683 0.3960 0.022 Uiso 1 1 calc R U . . .
C3 C 0.60858(16) -0.03976(14) 0.34137(11) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.59491(17) -0.08224(16) 0.27780(12) 0.0245(4) Uani 1 1 d . . . . .
C5 C 0.50221(16) -0.04179(15) 0.22978(11) 0.0219(4) Uani 1 1 d . . . . .
H5 H 0.4941 -0.0698 0.1870 0.026 Uiso 1 1 calc R U . . .
C6 C 0.41970(15) 0.03814(14) 0.24079(10) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.31837(16) 0.07900(14) 0.18716(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.24149(16) 0.16270(14) 0.21364(10) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.14228(17) 0.21346(14) 0.17324(11) 0.0205(4) Uani 1 1 d . . . . .
H9 H 0.1201 0.1899 0.1306 0.025 Uiso 1 1 calc R U . . .
C10 C 0.07518(17) 0.29577(15) 0.19209(11) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.10637(17) 0.32979(14) 0.25700(11) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.20272(17) 0.27882(15) 0.29867(11) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.2240 0.2999 0.3424 0.026 Uiso 1 1 calc R U . . .
C13 C 0.26806(16) 0.19732(14) 0.27677(11) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.25570(17) -0.02444(15) 0.10244(11) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.33000(16) 0.05806(15) 0.06001(11) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.36379(18) 0.07843(18) -0.01469(11) 0.0280(4) Uani 1 1 d . . . . .
H16 H 0.3400 0.0363 -0.0468 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4331(2) 0.16180(19) -0.04093(12) 0.0328(5) Uani 1 1 d . . . . .
H17 H 0.4579 0.1774 -0.0918 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4669(2) 0.22340(19) 0.00642(12) 0.0328(5) Uani 1 1 d . . . . .
H18 H 0.5143 0.2807 -0.0129 0.039 Uiso 1 1 calc R U . . .
C19 C 0.43306(18) 0.20283(17) 0.08113(11) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.4561 0.2455 0.1130 0.032 Uiso 1 1 calc R U . . .
C20 C 0.36451(16) 0.11814(15) 0.10802(10) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.18277(16) -0.07401(15) 0.29468(11) 0.0214(4) Uani 1 1 d . . . . .
H21 H 0.2302 -0.0280 0.3124 0.026 Uiso 1 1 calc R U . . .
C22 C 0.11246(17) -0.14958(15) 0.34672(11) 0.0223(4) Uani 1 1 d . . . . .
C23 C 0.01550(17) -0.19363(15) 0.32191(12) 0.0243(4) Uani 1 1 d . . . . .
H23 H -0.0099 -0.1695 0.2717 0.029 Uiso 1 1 calc R U . . .
C24 C -0.04359(18) -0.27218(16) 0.37011(12) 0.0264(4) Uani 1 1 d . . . . .
H24 H -0.1094 -0.3009 0.3529 0.032 Uiso 1 1 calc R U . . .
C25 C -0.00606(19) -0.30854(16) 0.44357(12) 0.0272(4) Uani 1 1 d . . . . .
H25 H -0.0450 -0.3631 0.4764 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0884(2) -0.26477(18) 0.46855(13) 0.0317(5) Uani 1 1 d . . . . .
H26 H 0.1140 -0.2894 0.5187 0.038 Uiso 1 1 calc R U . . .
C27 C 0.14656(19) -0.18483(17) 0.42075(12) 0.0288(4) Uani 1 1 d . . . . .
H27 H 0.2099 -0.1543 0.4390 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6788(2) -0.1697(2) 0.26440(15) 0.0406(6) Uani 1 1 d . . . . .
H28A H 0.6553 -0.1911 0.2194 0.061 Uiso 1 1 calc R U . . .
H28B H 0.6768 -0.2296 0.3075 0.061 Uiso 1 1 calc R U . . .
H28C H 0.7592 -0.1456 0.2575 0.061 Uiso 1 1 calc R U . . .
C29 C -0.02983(19) 0.34872(17) 0.14598(12) 0.0291(5) Uani 1 1 d . . . . .
H29A H -0.0418 0.3130 0.1056 0.044 Uiso 1 1 calc R U . . .
H29B H -0.0151 0.4224 0.1245 0.044 Uiso 1 1 calc R U . . .
H29C H -0.1007 0.3451 0.1779 0.044 Uiso 1 1 calc R U . . .
C30 C 0.71797(17) -0.03426(15) 0.45535(11) 0.0222(4) Uani 1 1 d . . . . .
H30A H 0.6448 -0.0372 0.4862 0.027 Uiso 1 1 calc R U . . .
H30B H 0.7359 0.0403 0.4379 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8191(2) -0.09414(18) 0.50258(13) 0.0310(5) Uani 1 1 d . . . . .
H31A H 0.8033 -0.1686 0.5177 0.047 Uiso 1 1 calc R U . . .
H31B H 0.8265 -0.0662 0.5472 0.047 Uiso 1 1 calc R U . . .
H31C H 0.8929 -0.0863 0.4734 0.047 Uiso 1 1 calc R U . . .
C32 C 0.05745(18) 0.43956(17) 0.34879(13) 0.0282(4) Uani 1 1 d . . . . .
H32A H 0.0705 0.3747 0.3885 0.034 Uiso 1 1 calc R U . . .
H32B H -0.0159 0.4775 0.3616 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1592(2) 0.5072(2) 0.34811(18) 0.0449(7) Uani 1 1 d . . . . .
H33A H 0.2318 0.4717 0.3333 0.067 Uiso 1 1 calc R U . . .
H33B H 0.1688 0.5195 0.3982 0.067 Uiso 1 1 calc R U . . .
H33C H 0.1436 0.5745 0.3124 0.067 Uiso 1 1 calc R U . . .
H3N H 0.763(2) -0.109(2) 0.3778(16) 0.054 Uiso 1 1 d D U . . .
H4N H -0.027(2) 0.432(2) 0.2549(16) 0.054 Uiso 1 1 d D U . . .
O3 O 0.54833(14) 0.33546(14) 0.19156(10) 0.0433(5) Uani 1 1 d . . . . .
O4 O 0.78400(13) 0.53717(12) 0.43764(8) 0.0294(3) Uani 1 1 d . . . . .
N5 N 0.71210(13) 0.47979(12) 0.33780(9) 0.0181(3) Uani 1 1 d . . . . .
N6 N 0.77904(14) 0.54520(12) 0.28700(9) 0.0196(3) Uani 1 1 d . . . . .
C34 C 0.64478(18) 0.28588(16) 0.23221(12) 0.0255(4) Uani 1 1 d . . . . .
C35 C 0.69897(19) 0.20211(18) 0.20703(13) 0.0324(5) Uani 1 1 d . . . . .
H35 H 0.6678 0.1823 0.1652 0.039 Uiso 1 1 calc R U . . .
C36 C 0.79816(18) 0.14722(17) 0.24243(13) 0.0291(5) Uani 1 1 d D . . . .
C37 C 0.84165(18) 0.17496(15) 0.30606(11) 0.0233(4) Uani 1 1 d . . . . .
C38 C 0.78478(17) 0.25875(15) 0.32934(11) 0.0218(4) Uani 1 1 d . . . . .
H38 H 0.8143 0.2778 0.3720 0.026 Uiso 1 1 calc R U . . .
C39 C 0.68634(16) 0.31691(14) 0.29363(10) 0.0187(4) Uani 1 1 d . . . . .
C40 C 0.62510(16) 0.40675(14) 0.32229(10) 0.0172(3) Uani 1 1 d . . . . .
C41 C 0.53176(16) 0.46419(15) 0.26752(10) 0.0200(4) Uani 1 1 d . . . . .
C42 C 0.47751(17) 0.56071(15) 0.27468(11) 0.0236(4) Uani 1 1 d . . . . .
H42 H 0.4975 0.5874 0.3164 0.028 Uiso 1 1 calc R U . . .
C43 C 0.39651(19) 0.61910(17) 0.22433(13) 0.0306(5) Uani 1 1 d . . . . .
C44 C 0.3659(2) 0.5796(2) 0.16252(13) 0.0433(6) Uani 1 1 d D . . . .
C45 C 0.4182(2) 0.4843(2) 0.15460(15) 0.0474(7) Uani 1 1 d . . . . .
H45 H 0.3983 0.4569 0.1132 0.057 Uiso 1 1 calc R U . . .
C46 C 0.49964(19) 0.42783(19) 0.20668(12) 0.0309(5) Uani 1 1 d . . . . .
C47 C 0.71875(16) 0.48393(15) 0.41265(11) 0.0207(4) Uani 1 1 d . . . . .
C48 C 0.63217(16) 0.41173(14) 0.45209(10) 0.0191(4) Uani 1 1 d . . . . .
C49 C 0.60412(18) 0.38563(16) 0.52791(12) 0.0263(4) Uani 1 1 d . . . . .
H49 H 0.6431 0.4149 0.5627 0.032 Uiso 1 1 calc R U . . .
C50 C 0.51724(19) 0.31529(17) 0.55096(12) 0.0284(4) Uani 1 1 d . . . . .
H50 H 0.4962 0.2957 0.6024 0.034 Uiso 1 1 calc R U . . .
C51 C 0.46046(19) 0.27301(16) 0.49921(12) 0.0279(4) Uani 1 1 d . . . . .
H51 H 0.4008 0.2253 0.5161 0.034 Uiso 1 1 calc R U . . .
C52 C 0.48931(18) 0.29912(15) 0.42364(12) 0.0239(4) Uani 1 1 d . . . . .
H52 H 0.4504 0.2701 0.3886 0.029 Uiso 1 1 calc R U . . .
C53 C 0.57664(16) 0.36874(14) 0.40089(10) 0.0182(4) Uani 1 1 d . . . . .
C54 C 0.76981(17) 0.54778(15) 0.21723(11) 0.0213(4) Uani 1 1 d . . . . .
H54 H 0.7189 0.5027 0.2014 0.026 Uiso 1 1 calc R U . . .
C55 C 0.83765(18) 0.62008(16) 0.16204(12) 0.0263(4) Uani 1 1 d . . . . .
C56 C 0.9310(2) 0.67272(18) 0.18215(14) 0.0351(5) Uani 1 1 d . . . . .
H56 H 0.9543 0.6603 0.2329 0.042 Uiso 1 1 calc R U . . .
C57 C 0.9887(3) 0.7431(2) 0.12716(18) 0.0533(7) Uani 1 1 d . . . . .
H57 H 1.0519 0.7790 0.1405 0.064 Uiso 1 1 calc R U . . .
C58 C 0.9554(3) 0.7615(3) 0.05330(19) 0.0670(10) Uani 1 1 d . . . . .
H58 H 0.9940 0.8115 0.0163 0.080 Uiso 1 1 calc R U . . .
C59 C 0.8649(3) 0.7067(3) 0.03314(17) 0.0647(9) Uani 1 1 d . . . . .
H59 H 0.8435 0.7174 -0.0179 0.078 Uiso 1 1 calc R U . . .
C60 C 0.8067(2) 0.6370(2) 0.08742(14) 0.0428(6) Uani 1 1 d . . . . .
H60 H 0.7447 0.6002 0.0737 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9470(2) 0.11464(17) 0.34678(13) 0.0311(5) Uani 1 1 d . . . . .
H61A H 1.0174 0.1263 0.3147 0.047 Uiso 1 1 calc R U . . .
H61B H 0.9333 0.0396 0.3596 0.047 Uiso 1 1 calc R U . . .
H61C H 0.9589 0.1386 0.3927 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3403(2) 0.72154(18) 0.23465(15) 0.0400(6) Uani 1 1 d . . . . .
H62A H 0.3727 0.7382 0.2792 0.060 Uiso 1 1 calc R U . . .
H62B H 0.2546 0.7164 0.2409 0.060 Uiso 1 1 calc R U . . .
H62C H 0.3568 0.7771 0.1906 0.060 Uiso 1 1 calc R U . . .
N7A N 0.8521(5) 0.0772(4) 0.2059(3) 0.0218(10) Uani 0.558(6) 1 d D . P A 1
H7N H 0.9149(19) 0.0479(19) 0.2321(14) 0.026 Uiso 1 1 d D U . B 1
C63A C 0.8282(3) 0.0707(3) 0.1302(2) 0.0224(9) Uani 0.558(6) 1 d D . P A 1
H63A H 0.8332 0.1409 0.0963 0.027 Uiso 0.558(6) 1 calc R U P A 1
H63B H 0.7468 0.0488 0.1277 0.027 Uiso 0.558(6) 1 calc R U P A 1
C64A C 0.9147(3) -0.0064(3) 0.1044(2) 0.0294(11) Uani 0.558(6) 1 d D . P A 1
H64A H 0.8962 -0.0091 0.0530 0.044 Uiso 0.558(6) 1 calc R U P A 1
H64B H 0.9952 0.0159 0.1060 0.044 Uiso 0.558(6) 1 calc R U P A 1
H64C H 0.9088 -0.0762 0.1373 0.044 Uiso 0.558(6) 1 calc R U P A 1
N7B N 0.8554(6) 0.0477(5) 0.2323(4) 0.0233(13) Uani 0.442(6) 1 d D . P A 2
C63B C 0.8341(4) 0.0149(4) 0.1650(3) 0.0261(12) Uani 0.442(6) 1 d D . P A 2
H63C H 0.7477 0.0178 0.1574 0.031 Uiso 0.442(6) 1 calc R U P A 2
H63D H 0.8647 -0.0590 0.1710 0.031 Uiso 0.442(6) 1 calc R U P A 2
C64B C 0.8899(5) 0.0800(4) 0.0964(3) 0.0326(15) Uani 0.442(6) 1 d D . P A 2
H64D H 0.8716 0.0530 0.0527 0.049 Uiso 0.442(6) 1 calc R U P A 2
H64E H 0.8586 0.1531 0.0890 0.049 Uiso 0.442(6) 1 calc R U P A 2
H64F H 0.9758 0.0762 0.1026 0.049 Uiso 0.442(6) 1 calc R U P A 2
N8A N 0.2954(4) 0.6517(4) 0.1086(2) 0.0260(9) Uani 0.585(8) 1 d D . P C 1
H8N H 0.257(2) 0.7052(17) 0.1168(14) 0.031 Uiso 1 1 d D U . D 1
C65A C 0.2543(4) 0.6208(4) 0.0438(2) 0.0313(11) Uani 0.585(8) 1 d D . P C 1
H65A H 0.3230 0.5932 0.0181 0.038 Uiso 0.585(8) 1 calc R U P C 1
H65B H 0.2186 0.6836 0.0087 0.038 Uiso 0.585(8) 1 calc R U P C 1
C66A C 0.1651(5) 0.5390(3) 0.0618(3) 0.0345(11) Uani 0.585(8) 1 d D . P C 1
H66A H 0.1408 0.5215 0.0156 0.052 Uiso 0.585(8) 1 calc R U P C 1
H66B H 0.2003 0.4759 0.0956 0.052 Uiso 0.585(8) 1 calc R U P C 1
H66C H 0.0959 0.5663 0.0862 0.052 Uiso 0.585(8) 1 calc R U P C 1
N8B N 0.2674(7) 0.6087(7) 0.1159(4) 0.052(2) Uani 0.415(8) 1 d D . P C 2
C65B C 0.2206(7) 0.5651(6) 0.0580(4) 0.048(2) Uani 0.415(8) 1 d D . P C 2
H65C H 0.1387 0.5951 0.0470 0.057 Uiso 0.415(8) 1 calc R U P C 2
H65D H 0.2173 0.4883 0.0769 0.057 Uiso 0.415(8) 1 calc R U P C 2
C66B C 0.2925(7) 0.5858(6) -0.0134(4) 0.054(2) Uani 0.415(8) 1 d D . P C 2
H66D H 0.2564 0.5544 -0.0503 0.082 Uiso 0.415(8) 1 calc R U P C 2
H66E H 0.2946 0.6617 -0.0332 0.082 Uiso 0.415(8) 1 calc R U P C 2
H66F H 0.3733 0.5549 -0.0033 0.082 Uiso 0.415(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.380(2) . ?
O1 C13 1.382(2) . ?
O2 C14 1.218(2) . ?
N1 N2 1.369(2) . ?
N1 C14 1.389(2) . ?
N1 C7 1.502(2) . ?
N2 C21 1.282(3) . ?
N3 C3 1.381(2) . ?
N3 C30 1.454(2) . ?
N3 H3N 0.865(19) . ?
N4 C11 1.373(2) . ?
N4 C32 1.460(3) . ?
N4 H4N 0.884(18) . ?
C1 C6 1.386(2) . ?
C1 C2 1.391(2) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C4 C5 1.385(3) . ?
C4 C28 1.499(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.519(2) . ?
C7 C8 1.514(2) . ?
C7 C20 1.518(3) . ?
C8 C13 1.386(3) . ?
C8 C9 1.404(2) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.426(3) . ?
C10 C29 1.511(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.480(3) . ?
C15 C16 1.386(3) . ?
C15 C20 1.389(2) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.472(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.388(3) . ?
C22 C23 1.408(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.516(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.501(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 C34 1.377(3) . ?
O3 C46 1.380(3) . ?
O4 C47 1.217(2) . ?
N5 N6 1.367(2) . ?
N5 C47 1.393(2) . ?
N5 C40 1.497(2) . ?
N6 C54 1.281(2) . ?
C34 C35 1.387(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 N7A 1.360(5) . ?
C36 C37 1.411(3) . ?
C36 N7B 1.465(6) . ?
C37 C38 1.382(3) . ?
C37 C61 1.501(3) . ?
C38 C39 1.395(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.517(2) . ?
C40 C41 1.515(2) . ?
C40 C53 1.517(3) . ?
C41 C46 1.378(3) . ?
C41 C42 1.401(3) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(3) . ?
C43 C62 1.496(3) . ?
C44 C45 1.383(4) . ?
C44 N8B 1.402(7) . ?
C44 N8A 1.422(4) . ?
C45 C46 1.393(3) . ?
C45 H45 0.9500 . ?
C47 C48 1.470(3) . ?
C48 C53 1.386(2) . ?
C48 C49 1.390(3) . ?
C49 C50 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C54 C55 1.462(3) . ?
C54 H54 0.9500 . ?
C55 C60 1.387(3) . ?
C55 C56 1.403(3) . ?
C56 C57 1.386(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N7A C63A 1.446(6) . ?
N7A H7N 0.883(17) . ?
C63A C64A 1.506(5) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
N7B C63B 1.430(7) . ?
C63B C64B 1.502(7) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
N8A C65A 1.440(6) . ?
N8A H8N 0.840(18) . ?
C65A C66A 1.500(7) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
N8B C65B 1.445(10) . ?
C65B C66B 1.507(10) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 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
C1 O1 C13 118.38(14) . . ?
N2 N1 C14 117.07(15) . . ?
N2 N1 C7 128.26(15) . . ?
C14 N1 C7 114.64(15) . . ?
C21 N2 N1 120.39(16) . . ?
C3 N3 C30 121.82(15) . . ?
C3 N3 H3N 122(2) . . ?
C30 N3 H3N 112(2) . . ?
C11 N4 C32 122.65(16) . . ?
C11 N4 H4N 118(2) . . ?
C32 N4 H4N 117(2) . . ?
O1 C1 C6 123.27(16) . . ?
O1 C1 C2 114.15(15) . . ?
C6 C1 C2 122.58(16) . . ?
C1 C2 C3 120.39(17) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N3 C3 C2 120.69(17) . . ?
N3 C3 C4 120.43(16) . . ?
C2 C3 C4 118.85(16) . . ?
C5 C4 C3 118.45(17) . . ?
C5 C4 C28 121.50(17) . . ?
C3 C4 C28 120.05(17) . . ?
C4 C5 C6 123.71(17) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 116.00(16) . . ?
C1 C6 C7 122.13(16) . . ?
C5 C6 C7 121.86(16) . . ?
N1 C7 C8 111.60(14) . . ?
N1 C7 C20 98.96(13) . . ?
C8 C7 C20 111.98(15) . . ?
N1 C7 C6 112.39(14) . . ?
C8 C7 C6 110.62(14) . . ?
C20 C7 C6 110.84(15) . . ?
C13 C8 C9 116.16(16) . . ?
C13 C8 C7 122.15(16) . . ?
C9 C8 C7 121.62(16) . . ?
C10 C9 C8 123.55(17) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C9 C10 C11 118.48(17) . . ?
C9 C10 C29 121.41(17) . . ?
C11 C10 C29 120.11(17) . . ?
N4 C11 C12 121.30(17) . . ?
N4 C11 C10 119.96(17) . . ?
C12 C11 C10 118.74(17) . . ?
C13 C12 C11 120.47(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 C8 123.28(16) . . ?
O1 C13 C12 114.14(16) . . ?
C8 C13 C12 122.57(16) . . ?
O2 C14 N1 126.19(19) . . ?
O2 C14 C15 128.35(19) . . ?
N1 C14 C15 105.46(15) . . ?
C16 C15 C20 122.03(18) . . ?
C16 C15 C14 129.30(17) . . ?
C20 C15 C14 108.67(16) . . ?
C17 C16 C15 117.81(18) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.12(18) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C19 C20 C15 119.96(17) . . ?
C19 C20 C7 127.97(16) . . ?
C15 C20 C7 112.07(16) . . ?
N2 C21 C22 118.05(17) . . ?
N2 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C27 C22 C23 118.50(19) . . ?
C27 C22 C21 119.97(18) . . ?
C23 C22 C21 121.35(18) . . ?
C24 C23 C22 120.83(19) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.83(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.49(19) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 111.03(16) . . ?
N3 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N3 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 113.9(2) . . ?
N4 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N4 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O3 C46 118.43(15) . . ?
N6 N5 C47 117.81(15) . . ?
N6 N5 C40 127.49(15) . . ?
C47 N5 C40 114.60(15) . . ?
C54 N6 N5 119.38(16) . . ?
O3 C34 C35 115.09(17) . . ?
O3 C34 C39 123.12(18) . . ?
C35 C34 C39 121.78(19) . . ?
C36 C35 C34 120.51(19) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N7A C36 C35 114.3(3) . . ?
N7A C36 C37 125.9(3) . . ?
C35 C36 C37 119.40(18) . . ?
C35 C36 N7B 128.3(3) . . ?
C37 C36 N7B 111.3(3) . . ?
C38 C37 C36 118.14(18) . . ?
C38 C37 C61 121.42(18) . . ?
C36 C37 C61 120.44(18) . . ?
C37 C38 C39 123.57(18) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C34 C39 C38 116.56(17) . . ?
C34 C39 C40 121.71(17) . . ?
C38 C39 C40 121.69(16) . . ?
N5 C40 C41 111.51(14) . . ?
N5 C40 C39 111.43(14) . . ?
C41 C40 C39 110.18(15) . . ?
N5 C40 C53 99.13(14) . . ?
C41 C40 C53 113.05(15) . . ?
C39 C40 C53 111.15(15) . . ?
C46 C41 C42 116.50(18) . . ?
C46 C41 C40 122.53(17) . . ?
C42 C41 C40 120.91(16) . . ?
C43 C42 C41 123.43(19) . . ?
C43 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C42 C43 C44 118.6(2) . . ?
C42 C43 C62 121.5(2) . . ?
C44 C43 C62 119.9(2) . . ?
C45 C44 N8B 110.4(4) . . ?
C45 C44 C43 118.9(2) . . ?
N8B C44 C43 128.7(4) . . ?
C45 C44 N8A 126.3(3) . . ?
C43 C44 N8A 114.2(3) . . ?
C44 C45 C46 120.7(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 O3 122.72(18) . . ?
C41 C46 C45 121.9(2) . . ?
O3 C46 C45 115.36(19) . . ?
O4 C47 N5 125.50(18) . . ?
O4 C47 C48 129.22(18) . . ?
N5 C47 C48 105.28(15) . . ?
C53 C48 C49 121.65(18) . . ?
C53 C48 C47 109.24(16) . . ?
C49 C48 C47 129.11(17) . . ?
C50 C49 C48 117.67(18) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C49 C50 C51 120.60(19) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 121.40(19) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C53 C52 C51 117.87(18) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C52 C53 C48 120.81(18) . . ?
C52 C53 C40 127.48(17) . . ?
C48 C53 C40 111.71(16) . . ?
N6 C54 C55 120.01(18) . . ?
N6 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C60 C55 C56 119.6(2) . . ?
C60 C55 C54 118.0(2) . . ?
C56 C55 C54 122.37(19) . . ?
C57 C56 C55 119.3(2) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 119.9(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 120.7(3) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C37 C61 H61A 109.5 . . ?
C37 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C37 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C43 C62 H62A 109.5 . . ?
C43 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C43 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C36 N7A C63A 125.7(4) . . ?
C36 N7A H7N 107.3(18) . . ?
C63A N7A H7N 125.4(18) . . ?
N7A C63A C64A 111.4(4) . . ?
N7A C63A H63A 109.3 . . ?
C64A C63A H63A 109.3 . . ?
N7A C63A H63B 109.3 . . ?
C64A C63A H63B 109.3 . . ?
H63A C63A H63B 108.0 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63B N7B C36 118.7(5) . . ?
N7B C63B C64B 114.1(5) . . ?
N7B C63B H63C 108.7 . . ?
C64B C63B H63C 108.7 . . ?
N7B C63B H63D 108.7 . . ?
C64B C63B H63D 108.7 . . ?
H63C C63B H63D 107.6 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C44 N8A C65A 120.2(4) . . ?
C44 N8A H8N 124.4(18) . . ?
C65A N8A H8N 112.7(17) . . ?
N8A C65A C66A 113.5(4) . . ?
N8A C65A H65A 108.9 . . ?
C66A C65A H65A 108.9 . . ?
N8A C65A H65B 108.9 . . ?
C66A C65A H65B 108.9 . . ?
H65A C65A H65B 107.7 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C44 N8B C65B 132.8(6) . . ?
N8B C65B C66B 113.4(8) . . ?
N8B C65B H65C 108.9 . . ?
C66B C65B H65C 108.9 . . ?
N8B C65B H65D 108.9 . . ?
C66B C65B H65D 108.9 . . ?
H65C C65B H65D 107.7 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 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
C14 N1 N2 C21 167.30(17) . . . . ?
C7 N1 N2 C21 -10.6(3) . . . . ?
C13 O1 C1 C6 -1.7(3) . . . . ?
C13 O1 C1 C2 177.98(16) . . . . ?
O1 C1 C2 C3 179.26(17) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C30 N3 C3 C2 -3.7(3) . . . . ?
C30 N3 C3 C4 177.96(18) . . . . ?
C1 C2 C3 N3 -178.56(17) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
N3 C3 C4 C5 179.47(18) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
N3 C3 C4 C28 0.2(3) . . . . ?
C2 C3 C4 C28 -178.2(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C28 C4 C5 C6 178.4(2) . . . . ?
O1 C1 C6 C5 -179.05(17) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
O1 C1 C6 C7 -0.3(3) . . . . ?
C2 C1 C6 C7 -179.91(17) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 -179.12(18) . . . . ?
N2 N1 C7 C8 -59.5(2) . . . . ?
C14 N1 C7 C8 122.60(17) . . . . ?
N2 N1 C7 C20 -177.48(16) . . . . ?
C14 N1 C7 C20 4.57(19) . . . . ?
N2 N1 C7 C6 65.5(2) . . . . ?
C14 N1 C7 C6 -112.46(17) . . . . ?
C1 C6 C7 N1 -125.72(18) . . . . ?
C5 C6 C7 N1 53.0(2) . . . . ?
C1 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 178.49(17) . . . . ?
C1 C6 C7 C20 124.59(18) . . . . ?
C5 C6 C7 C20 -56.7(2) . . . . ?
N1 C7 C8 C13 128.72(18) . . . . ?
C20 C7 C8 C13 -121.37(19) . . . . ?
C6 C7 C8 C13 2.8(2) . . . . ?
N1 C7 C8 C9 -54.6(2) . . . . ?
C20 C7 C8 C9 55.3(2) . . . . ?
C6 C7 C8 C9 179.50(16) . . . . ?
C13 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C9 C10 -174.76(18) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C29 179.10(19) . . . . ?
C32 N4 C11 C12 -7.7(3) . . . . ?
C32 N4 C11 C10 171.36(19) . . . . ?
C9 C10 C11 N4 -179.18(19) . . . . ?
C29 C10 C11 N4 0.3(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C29 C10 C11 C12 179.36(19) . . . . ?
N4 C11 C12 C13 179.94(19) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C1 O1 C13 C8 4.4(3) . . . . ?
C1 O1 C13 C12 -176.22(17) . . . . ?
C9 C8 C13 O1 178.00(17) . . . . ?
C7 C8 C13 O1 -5.1(3) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C7 C8 C13 C12 175.57(18) . . . . ?
C11 C12 C13 O1 -179.49(17) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
N2 N1 C14 O2 -2.1(3) . . . . ?
C7 N1 C14 O2 176.08(18) . . . . ?
N2 N1 C14 C15 177.78(15) . . . . ?
C7 N1 C14 C15 -4.0(2) . . . . ?
O2 C14 C15 C16 1.7(3) . . . . ?
N1 C14 C15 C16 -178.2(2) . . . . ?
O2 C14 C15 C20 -178.6(2) . . . . ?
N1 C14 C15 C20 1.6(2) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C18 C19 C20 C7 178.97(19) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C14 C15 C20 C19 -178.49(17) . . . . ?
C16 C15 C20 C7 -178.86(18) . . . . ?
C14 C15 C20 C7 1.4(2) . . . . ?
N1 C7 C20 C19 176.43(19) . . . . ?
C8 C7 C20 C19 58.7(2) . . . . ?
C6 C7 C20 C19 -65.4(2) . . . . ?
N1 C7 C20 C15 -3.40(19) . . . . ?
C8 C7 C20 C15 -121.14(17) . . . . ?
C6 C7 C20 C15 114.80(17) . . . . ?
N1 N2 C21 C22 -176.38(16) . . . . ?
N2 C21 C22 C27 154.66(19) . . . . ?
N2 C21 C22 C23 -20.5(3) . . . . ?
C27 C22 C23 C24 -1.2(3) . . . . ?
C21 C22 C23 C24 174.01(18) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
C21 C22 C27 C26 -172.99(19) . . . . ?
C25 C26 C27 C22 -1.6(3) . . . . ?
C3 N3 C30 C31 177.26(18) . . . . ?
C11 N4 C32 C33 80.9(3) . . . . ?
C47 N5 N6 C54 -175.96(17) . . . . ?
C40 N5 N6 C54 0.1(3) . . . . ?
C46 O3 C34 C35 -171.3(2) . . . . ?
C46 O3 C34 C39 8.2(3) . . . . ?
O3 C34 C35 C36 178.8(2) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C34 C35 C36 N7A -171.0(3) . . . . ?
C34 C35 C36 C37 2.1(3) . . . . ?
C34 C35 C36 N7B 169.0(4) . . . . ?
N7A C36 C37 C38 170.4(3) . . . . ?
C35 C36 C37 C38 -1.9(3) . . . . ?
N7B C36 C37 C38 -170.9(3) . . . . ?
N7A C36 C37 C61 -9.5(4) . . . . ?
C35 C36 C37 C61 178.2(2) . . . . ?
N7B C36 C37 C61 9.2(4) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C61 C37 C38 C39 -179.69(18) . . . . ?
O3 C34 C39 C38 179.79(19) . . . . ?
C35 C34 C39 C38 -0.7(3) . . . . ?
O3 C34 C39 C40 2.1(3) . . . . ?
C35 C34 C39 C40 -178.40(19) . . . . ?
C37 C38 C39 C34 0.9(3) . . . . ?
C37 C38 C39 C40 178.58(18) . . . . ?
N6 N5 C40 C41 -55.4(2) . . . . ?
C47 N5 C40 C41 120.81(17) . . . . ?
N6 N5 C40 C39 68.2(2) . . . . ?
C47 N5 C40 C39 -115.61(17) . . . . ?
N6 N5 C40 C53 -174.71(16) . . . . ?
C47 N5 C40 C53 1.50(18) . . . . ?
C34 C39 C40 N5 -133.98(18) . . . . ?
C38 C39 C40 N5 48.4(2) . . . . ?
C34 C39 C40 C41 -9.7(2) . . . . ?
C38 C39 C40 C41 172.75(17) . . . . ?
C34 C39 C40 C53 116.46(19) . . . . ?
C38 C39 C40 C53 -61.1(2) . . . . ?
N5 C40 C41 C46 132.4(2) . . . . ?
C39 C40 C41 C46 8.2(3) . . . . ?
C53 C40 C41 C46 -116.9(2) . . . . ?
N5 C40 C41 C42 -44.5(2) . . . . ?
C39 C40 C41 C42 -168.75(17) . . . . ?
C53 C40 C41 C42 66.2(2) . . . . ?
C46 C41 C42 C43 -0.5(3) . . . . ?
C40 C41 C42 C43 176.55(19) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C41 C42 C43 C62 179.6(2) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C62 C43 C44 C45 -179.4(2) . . . . ?
C42 C43 C44 N8B 162.1(6) . . . . ?
C62 C43 C44 N8B -17.2(6) . . . . ?
C42 C43 C44 N8A -171.5(3) . . . . ?
C62 C43 C44 N8A 9.3(4) . . . . ?
N8B C44 C45 C46 -165.2(5) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
N8A C44 C45 C46 170.3(3) . . . . ?
C42 C41 C46 O3 178.2(2) . . . . ?
C40 C41 C46 O3 1.2(3) . . . . ?
C42 C41 C46 C45 0.5(3) . . . . ?
C40 C41 C46 C45 -176.6(2) . . . . ?
C34 O3 C46 C41 -9.9(3) . . . . ?
C34 O3 C46 C45 168.0(2) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C44 C45 C46 O3 -178.1(2) . . . . ?
N6 N5 C47 O4 -4.1(3) . . . . ?
C40 N5 C47 O4 179.34(18) . . . . ?
N6 N5 C47 C48 176.04(14) . . . . ?
C40 N5 C47 C48 -0.6(2) . . . . ?
O4 C47 C48 C53 179.34(19) . . . . ?
N5 C47 C48 C53 -0.8(2) . . . . ?
O4 C47 C48 C49 -0.7(3) . . . . ?
N5 C47 C48 C49 179.24(19) . . . . ?
C53 C48 C49 C50 -0.6(3) . . . . ?
C47 C48 C49 C50 179.40(19) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C49 C50 C51 C52 0.4(3) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C52 C53 C48 -0.8(3) . . . . ?
C51 C52 C53 C40 178.39(18) . . . . ?
C49 C48 C53 C52 1.1(3) . . . . ?
C47 C48 C53 C52 -178.91(17) . . . . ?
C49 C48 C53 C40 -178.21(18) . . . . ?
C47 C48 C53 C40 1.8(2) . . . . ?
N5 C40 C53 C52 178.82(18) . . . . ?
C41 C40 C53 C52 60.7(2) . . . . ?
C39 C40 C53 C52 -63.9(2) . . . . ?
N5 C40 C53 C48 -1.95(18) . . . . ?
C41 C40 C53 C48 -120.11(17) . . . . ?
C39 C40 C53 C48 115.37(17) . . . . ?
N5 N6 C54 C55 177.80(16) . . . . ?
N6 C54 C55 C60 -166.3(2) . . . . ?
N6 C54 C55 C56 13.1(3) . . . . ?
C60 C55 C56 C57 1.7(3) . . . . ?
C54 C55 C56 C57 -177.7(2) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C56 C57 C58 C59 -1.9(5) . . . . ?
C57 C58 C59 C60 2.1(5) . . . . ?
C58 C59 C60 C55 -0.5(5) . . . . ?
C56 C55 C60 C59 -1.4(4) . . . . ?
C54 C55 C60 C59 178.0(3) . . . . ?
C35 C36 N7A C63A 12.0(6) . . . . ?
C37 C36 N7A C63A -160.6(4) . . . . ?
C36 N7A C63A C64A 172.7(4) . . . . ?
C35 C36 N7B C63B 20.8(7) . . . . ?
C37 C36 N7B C63B -171.4(4) . . . . ?
C36 N7B C63B C64B 70.0(7) . . . . ?
C45 C44 N8A C65A 11.5(6) . . . . ?
C43 C44 N8A C65A -178.0(3) . . . . ?
C44 N8A C65A C66A 67.9(5) . . . . ?
C45 C44 N8B C65B -7.5(12) . . . . ?
C43 C44 N8B C65B -170.9(8) . . . . ?
C44 N8B C65B C66B -73.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N N6 0.884(18) 2.69(3) 3.365(2) 134(2) 1_455
C64B H64D O2 0.98 2.56 3.430(5) 147.3 2_655

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.066

