# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_(E)-1
_database_code_depnum_ccdc_archive 'CCDC 2043867'
loop_
_audit_author_name
_audit_author_address
'Maxime A. Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H60 N4 O4, C2 H3 N'
_chemical_formula_sum            'C56 H63 N5 O4'
_chemical_formula_weight         870.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7734(2)
_cell_length_b                   17.4936(3)
_cell_length_c                   18.6427(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.2338(13)
_cell_angle_gamma                90
_cell_volume                     4817.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16054
_cell_measurement_theta_min      2.9520
_cell_measurement_theta_max      71.7830

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.838
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            37786
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.991
_diffrn_reflns_theta_max         71.739
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9426
_reflns_number_gt                8076
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0498P)²+1.6849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9426
_refine_ls_number_parameters     609
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_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
C1 C 0.74680(8) 0.44554(8) 0.10607(6) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.77318(9) 0.37083(8) 0.10501(8) 0.0314(3) Uani 1 1 d . . . . .
H2 H 0.833059 0.352545 0.098048 0.038 Uiso 1 1 calc R U . . .
C3 C 0.69471(10) 0.32524(8) 0.11622(8) 0.0334(3) Uani 1 1 d . . . . .
H3 H 0.693043 0.270983 0.117876 0.040 Uiso 1 1 calc R U . . .
C4 C 0.62233(9) 0.37283(7) 0.12417(7) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.52374(9) 0.35753(8) 0.14191(7) 0.0261(3) Uani 1 1 d . . . . .
C6 C 0.50771(9) 0.38418(7) 0.21825(7) 0.0256(3) Uani 1 1 d . . . . .
C7 C 0.44384(9) 0.42946(8) 0.24989(8) 0.0307(3) Uani 1 1 d . . . . .
H7 H 0.393571 0.452640 0.226561 0.037 Uiso 1 1 calc R U . . .
C8 C 0.46619(10) 0.43571(8) 0.32430(8) 0.0315(3) Uani 1 1 d . . . . .
H8 H 0.433695 0.464108 0.359175 0.038 Uiso 1 1 calc R U . . .
C9 C 0.54271(9) 0.39350(8) 0.33639(7) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.59707(9) 0.37456(8) 0.40349(7) 0.0282(3) Uani 1 1 d . . . . .
C11 C 0.69643(9) 0.38268(8) 0.38644(7) 0.0268(3) Uani 1 1 d . . . . .
C12 C 0.75939(10) 0.33029(8) 0.36529(8) 0.0320(3) Uani 1 1 d . . . . .
H12 H 0.750039 0.276846 0.360070 0.038 Uiso 1 1 calc R U . . .
C13 C 0.84187(10) 0.37047(8) 0.35244(8) 0.0320(3) Uani 1 1 d . . . . .
H13 H 0.897129 0.348319 0.336890 0.038 Uiso 1 1 calc R U . . .
C14 C 0.82779(9) 0.44594(8) 0.36627(7) 0.0272(3) Uani 1 1 d . . . . .
C15 C 0.88666(9) 0.51576(8) 0.35630(7) 0.0283(3) Uani 1 1 d . . . . .
C16 C 0.85843(9) 0.55398(8) 0.28670(7) 0.0267(3) Uani 1 1 d . . . . .
C17 C 0.85436(9) 0.62862(8) 0.26515(8) 0.0295(3) Uani 1 1 d . . . . .
H17 H 0.865724 0.672169 0.294269 0.035 Uiso 1 1 calc R U . . .
C18 C 0.83001(9) 0.62924(8) 0.19114(8) 0.0296(3) Uani 1 1 d . . . . .
H18 H 0.822821 0.673399 0.162012 0.036 Uiso 1 1 calc R U . . .
C19 C 0.81873(8) 0.55491(8) 0.16925(7) 0.0252(3) Uani 1 1 d . . . . .
C20 C 0.80011(9) 0.51876(8) 0.09675(7) 0.0249(3) Uani 1 1 d . . . . .
C21 C 0.46233(9) 0.40162(9) 0.08944(8) 0.0325(3) Uani 1 1 d . . . . .
H21A H 0.399139 0.396737 0.104567 0.049 Uiso 1 1 calc R U . . .
H21B H 0.469141 0.380495 0.041080 0.049 Uiso 1 1 calc R U . . .
H21C H 0.479590 0.455711 0.089268 0.049 Uiso 1 1 calc R U . . .
C22 C 0.57841(11) 0.29159(9) 0.42601(8) 0.0361(3) Uani 1 1 d . . . . .
H22A H 0.592313 0.257223 0.386036 0.054 Uiso 1 1 calc R U . . .
H22B H 0.514515 0.286154 0.438993 0.054 Uiso 1 1 calc R U . . .
H22C H 0.616485 0.278466 0.467383 0.054 Uiso 1 1 calc R U . . .
C23 C 0.56940(11) 0.42795(10) 0.46462(8) 0.0382(3) Uani 1 1 d . . . . .
H23A H 0.604581 0.415537 0.507751 0.057 Uiso 1 1 calc R U . . .
H23B H 0.504767 0.421470 0.474541 0.057 Uiso 1 1 calc R U . . .
H23C H 0.581147 0.481049 0.450710 0.057 Uiso 1 1 calc R U . . .
C24 C 0.87485(10) 0.57201(9) 0.41902(8) 0.0338(3) Uani 1 1 d . . . . .
H24A H 0.810777 0.585639 0.423533 0.051 Uiso 1 1 calc R U . . .
H24B H 0.910446 0.618246 0.409906 0.051 Uiso 1 1 calc R U . . .
H24C H 0.895787 0.547977 0.463581 0.051 Uiso 1 1 calc R U . . .
C25 C 0.89185(9) 0.50014(9) 0.06142(8) 0.0322(3) Uani 1 1 d . . . . .
H25A H 0.925787 0.464631 0.092023 0.048 Uiso 1 1 calc R U . . .
H25B H 0.926687 0.547365 0.055401 0.048 Uiso 1 1 calc R U . . .
H25C H 0.881304 0.476610 0.014420 0.048 Uiso 1 1 calc R U . . .
C26 C 0.74823(9) 0.57571(8) 0.04914(7) 0.0296(3) Uani 1 1 d . . . . .
H26A H 0.736017 0.552334 0.002318 0.044 Uiso 1 1 calc R U . . .
H26B H 0.784733 0.621951 0.042614 0.044 Uiso 1 1 calc R U . . .
H26C H 0.690858 0.589173 0.072125 0.044 Uiso 1 1 calc R U . . .
C27 C 0.50492(9) 0.27035(8) 0.13634(7) 0.0289(3) Uani 1 1 d . . . . .
H27A H 0.523878 0.252464 0.088316 0.035 Uiso 1 1 calc R U . . .
H27B H 0.542776 0.243530 0.172337 0.035 Uiso 1 1 calc R U . . .
C28 C 0.40582(10) 0.24772(9) 0.14791(9) 0.0359(3) Uani 1 1 d . . . . .
H28A H 0.368538 0.271708 0.109838 0.043 Uiso 1 1 calc R U . . .
H28B H 0.385620 0.268800 0.194454 0.043 Uiso 1 1 calc R U . . .
C29 C 0.38787(10) 0.16108(9) 0.14751(8) 0.0362(3) Uani 1 1 d . . . . .
H29A H 0.326376 0.152103 0.127951 0.043 Uiso 1 1 calc R U . . .
H29B H 0.431433 0.136638 0.114451 0.043 Uiso 1 1 calc R U . . .
C30 C 0.39491(10) 0.12220(9) 0.21936(9) 0.0364(3) Uani 1 1 d . . . . .
H30A H 0.355605 0.148295 0.254595 0.044 Uiso 1 1 calc R U . . .
H30B H 0.375132 0.068293 0.215327 0.044 Uiso 1 1 calc R U . . .
C31 C 0.50617(9) 0.10414(8) 0.30990(8) 0.0289(3) Uani 1 1 d . . . . .
C32 C 0.60419(9) 0.10505(7) 0.32698(7) 0.0270(3) Uani 1 1 d . . . . .
C33 C 0.63148(10) 0.09458(8) 0.39809(8) 0.0307(3) Uani 1 1 d . . . . .
H33 H 0.587441 0.085031 0.433987 0.037 Uiso 1 1 calc R U . . .
C34 C 0.72207(10) 0.09801(8) 0.41670(8) 0.0316(3) Uani 1 1 d . . . . .
H34 H 0.740621 0.090624 0.465059 0.038 Uiso 1 1 calc R U . . .
C35 C 0.78555(9) 0.11240(8) 0.36367(7) 0.0280(3) Uani 1 1 d . . . . .
C36 C 0.88605(10) 0.12319(9) 0.37123(8) 0.0326(3) Uani 1 1 d . . . . .
H36A H 0.917592 0.073373 0.374500 0.039 Uiso 1 1 calc R U . . .
H36B H 0.900894 0.153982 0.414252 0.039 Uiso 1 1 calc R U . . .
C37 C 0.91206(9) 0.16604(8) 0.30176(7) 0.0289(3) Uani 1 1 d . . . . .
H37A H 0.915419 0.221820 0.310337 0.035 Uiso 1 1 calc R U . . .
H37B H 0.971288 0.148126 0.283660 0.035 Uiso 1 1 calc R U . . .
C38 C 0.83660(9) 0.14712(7) 0.24864(7) 0.0248(3) Uani 1 1 d . . . . .
C39 C 0.75901(9) 0.12236(7) 0.29196(7) 0.0246(3) Uani 1 1 d . . . . .
C40 C 0.66797(9) 0.11858(7) 0.27330(7) 0.0257(3) Uani 1 1 d . . . . .
H40 H 0.649386 0.125083 0.224837 0.031 Uiso 1 1 calc R U . . .
C41 C 0.83989(9) 0.15378(7) 0.17676(7) 0.0251(3) Uani 1 1 d . . . . .
C42 C 0.77191(9) 0.12126(8) 0.12277(7) 0.0279(3) Uani 1 1 d . . . . .
H42A H 0.716928 0.153533 0.120388 0.033 Uiso 1 1 calc R U . . .
H42B H 0.754094 0.068635 0.136202 0.033 Uiso 1 1 calc R U . . .
C43 C 0.82198(10) 0.12164(9) 0.05024(8) 0.0349(3) Uani 1 1 d . . . . .
H43A H 0.845825 0.070205 0.038743 0.042 Uiso 1 1 calc R U . . .
H43B H 0.781336 0.138455 0.010947 0.042 Uiso 1 1 calc R U . . .
C44 C 0.89757(10) 0.17758(8) 0.06140(8) 0.0315(3) Uani 1 1 d . . . . .
C45 C 0.95177(11) 0.21321(10) 0.01061(8) 0.0408(4) Uani 1 1 d . . . . .
H45 H 0.943894 0.202391 -0.038965 0.049 Uiso 1 1 calc R U . . .
C46 C 1.01729(11) 0.26455(11) 0.03292(8) 0.0440(4) Uani 1 1 d . . . . .
H46 H 1.054159 0.289376 -0.001614 0.053 Uiso 1 1 calc R U . . .
C47 C 1.02973(10) 0.28020(9) 0.10567(8) 0.0351(3) Uani 1 1 d . . . . .
C48 C 0.97583(9) 0.24445(8) 0.15679(7) 0.0277(3) Uani 1 1 d . . . . .
H48 H 0.984107 0.255205 0.206336 0.033 Uiso 1 1 calc R U . . .
C49 C 0.90975(9) 0.19283(8) 0.13463(7) 0.0264(3) Uani 1 1 d . . . . .
C50 C 1.09906(12) 0.33746(11) 0.12736(9) 0.0469(4) Uani 1 1 d D . . . .
C51 C 1.16458(10) 0.40440(9) 0.22530(10) 0.0401(4) Uani 1 1 d . . . . .
H51A H 1.167464 0.447500 0.190971 0.048 Uiso 1 1 calc R U . . .
H51B H 1.226750 0.385157 0.233690 0.048 Uiso 1 1 calc R U . . .
C52 C 1.12279(10) 0.43012(9) 0.29495(9) 0.0381(3) Uani 1 1 d . . . . .
H52A H 1.161120 0.470542 0.316488 0.046 Uiso 1 1 calc R U . . .
H52B H 1.121422 0.386464 0.328719 0.046 Uiso 1 1 calc R U . . .
C53 C 1.02633(10) 0.46100(9) 0.28502(8) 0.0335(3) Uani 1 1 d . . . . .
H53A H 1.026680 0.501876 0.248299 0.040 Uiso 1 1 calc R U . . .
H53B H 0.986579 0.419370 0.267508 0.040 Uiso 1 1 calc R U . . .
C54 C 0.98839(10) 0.49278(9) 0.35488(8) 0.0327(3) Uani 1 1 d . . . . .
H54A H 1.024464 0.538393 0.368059 0.039 Uiso 1 1 calc R U . . .
H54B H 0.998428 0.454068 0.392829 0.039 Uiso 1 1 calc R U . . .
N1 N 0.65497(7) 0.44609(6) 0.11827(6) 0.0236(2) Uani 1 1 d D . . . .
H1N H 0.6217(10) 0.4869(9) 0.1242(8) 0.028 Uiso 1 1 d D U . . .
N2 N 0.56695(8) 0.36210(7) 0.27166(6) 0.0263(2) Uani 1 1 d D . . . .
H2N H 0.6185(11) 0.3371(9) 0.2638(9) 0.032 Uiso 1 1 d D U . . .
N3 N 0.73873(8) 0.45271(7) 0.38618(6) 0.0265(2) Uani 1 1 d D . . . .
H3N H 0.7118(11) 0.4949(9) 0.4011(9) 0.032 Uiso 1 1 d D U . . .
N4 N 0.83578(8) 0.51006(7) 0.22791(6) 0.0270(2) Uani 1 1 d D . . . .
H4N H 0.8303(11) 0.4595(9) 0.2286(9) 0.032 Uiso 1 1 d D U . . .
O1 O 0.48872(6) 0.12565(6) 0.24274(5) 0.0312(2) Uani 1 1 d . . . . .
O2 O 0.44783(7) 0.08697(6) 0.35292(6) 0.0361(2) Uani 1 1 d . . . . .
O3 O 1.1301(2) 0.3869(2) 0.08694(13) 0.0708(10) Uani 0.635(4) 1 d D . P A 1
O3' O 1.1685(4) 0.3465(4) 0.0886(3) 0.0708(10) Uani 0.365(4) 1 d D . P A 2
O4 O 1.10744(7) 0.34399(6) 0.19717(6) 0.0369(2) Uani 1 1 d . . . . .
C1S C 0.3257(2) 0.28748(16) 0.37522(18) 0.1001(11) Uani 1 1 d . . . . .
H1S1 H 0.269507 0.285076 0.347180 0.150 Uiso 1 1 calc R U . . .
H1S2 H 0.337603 0.237487 0.397028 0.150 Uiso 1 1 calc R U . . .
H1S3 H 0.376011 0.301273 0.343674 0.150 Uiso 1 1 calc R U . . .
C2S C 0.31653(17) 0.3459(2) 0.43240(16) 0.0816(8) Uani 1 1 d . . . . .
N1S N 0.31160(16) 0.3927(2) 0.47500(13) 0.1068(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3641(19) . ?
C1 N1 1.3764(16) . ?
C1 C20 1.5140(18) . ?
C2 C3 1.423(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(2) . ?
C3 H3 0.9500 . ?
C4 N1 1.3739(17) . ?
C4 C5 1.5186(18) . ?
C5 C6 1.5170(18) . ?
C5 C21 1.5387(18) . ?
C5 C27 1.5536(19) . ?
C6 C7 1.368(2) . ?
C6 N2 1.3783(17) . ?
C7 C8 1.429(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(2) . ?
C8 H8 0.9500 . ?
C9 N2 1.3746(17) . ?
C9 C10 1.5205(19) . ?
C10 C11 1.5098(19) . ?
C10 C23 1.5304(19) . ?
C10 C22 1.5362(19) . ?
C11 C12 1.365(2) . ?
C11 N3 1.3753(18) . ?
C12 C13 1.428(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(2) . ?
C13 H13 0.9500 . ?
C14 N3 1.3737(18) . ?
C14 C15 1.5114(19) . ?
C15 C16 1.5167(18) . ?
C15 C24 1.5388(19) . ?
C15 C54 1.5561(19) . ?
C16 C17 1.367(2) . ?
C16 N4 1.3785(17) . ?
C17 C18 1.425(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3728(19) . ?
C18 H18 0.9500 . ?
C19 N4 1.3685(17) . ?
C19 C20 1.5165(18) . ?
C20 C26 1.5369(18) . ?
C20 C25 1.5441(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5327(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O1 1.4523(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O2 1.2173(17) . ?
C31 O1 1.3317(18) . ?
C31 C32 1.4815(19) . ?
C32 C33 1.396(2) . ?
C32 C40 1.3976(19) . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C39 1.4026(19) . ?
C35 C36 1.5028(19) . ?
C36 C37 1.5463(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.5244(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C41 1.3462(19) . ?
C38 C39 1.4701(18) . ?
C39 C40 1.3893(19) . ?
C40 H40 0.9500 . ?
C41 C49 1.4681(18) . ?
C41 C42 1.5287(18) . ?
C42 C43 1.5440(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.499(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.390(2) . ?
C44 C49 1.4019(19) . ?
C45 C46 1.383(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.3928(19) . ?
C47 C50 1.487(2) . ?
C48 C49 1.3914(19) . ?
C48 H48 0.9500 . ?
C50 O3 1.237(3) . ?
C50 O3' 1.266(5) . ?
C50 O4 1.312(2) . ?
C51 O4 1.4493(18) . ?
C51 C52 1.509(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.525(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N1 H1N 0.874(15) . ?
N2 H2N 0.890(15) . ?
N3 H3N 0.883(15) . ?
N4 H4N 0.888(16) . ?
C1S C2S 1.483(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.144(4) . ?

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 C1 N1 106.92(12) . . ?
C2 C1 C20 131.31(12) . . ?
N1 C1 C20 121.77(11) . . ?
C1 C2 C3 107.56(12) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C4 C3 C2 108.27(12) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
C3 C4 N1 106.57(12) . . ?
C3 C4 C5 132.01(13) . . ?
N1 C4 C5 121.27(11) . . ?
C6 C5 C4 107.69(10) . . ?
C6 C5 C21 110.38(11) . . ?
C4 C5 C21 109.68(11) . . ?
C6 C5 C27 109.62(11) . . ?
C4 C5 C27 109.27(11) . . ?
C21 C5 C27 110.16(11) . . ?
C7 C6 N2 106.73(12) . . ?
C7 C6 C5 133.90(12) . . ?
N2 C6 C5 119.37(11) . . ?
C6 C7 C8 107.82(12) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 107.83(12) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 N2 106.81(12) . . ?
C8 C9 C10 133.35(13) . . ?
N2 C9 C10 119.77(12) . . ?
C11 C10 C9 108.48(11) . . ?
C11 C10 C23 111.24(11) . . ?
C9 C10 C23 109.75(12) . . ?
C11 C10 C22 108.79(12) . . ?
C9 C10 C22 109.63(11) . . ?
C23 C10 C22 108.93(12) . . ?
C12 C11 N3 106.67(12) . . ?
C12 C11 C10 131.44(13) . . ?
N3 C11 C10 121.78(12) . . ?
C11 C12 C13 107.52(13) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C14 C13 C12 108.33(13) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C13 C14 N3 106.38(12) . . ?
C13 C14 C15 132.23(13) . . ?
N3 C14 C15 121.05(12) . . ?
C14 C15 C16 107.77(11) . . ?
C14 C15 C24 110.87(11) . . ?
C16 C15 C24 109.67(12) . . ?
C14 C15 C54 110.46(11) . . ?
C16 C15 C54 111.20(11) . . ?
C24 C15 C54 106.90(11) . . ?
C17 C16 N4 106.77(12) . . ?
C17 C16 C15 133.15(12) . . ?
N4 C16 C15 119.96(12) . . ?
C16 C17 C18 107.60(12) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
C19 C18 C17 108.09(12) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
N4 C19 C18 106.49(12) . . ?
N4 C19 C20 120.35(12) . . ?
C18 C19 C20 132.95(12) . . ?
C1 C20 C19 110.06(10) . . ?
C1 C20 C26 110.88(11) . . ?
C19 C20 C26 109.43(11) . . ?
C1 C20 C25 109.17(11) . . ?
C19 C20 C25 108.16(11) . . ?
C26 C20 C25 109.09(11) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C5 114.52(12) . . ?
C28 C27 H27A 108.6 . . ?
C5 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C5 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 114.74(13) . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 115.43(13) . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
O1 C30 C29 108.09(11) . . ?
O1 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O1 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O2 C31 O1 123.66(13) . . ?
O2 C31 C32 123.72(13) . . ?
O1 C31 C32 112.60(11) . . ?
C33 C32 C40 120.61(13) . . ?
C33 C32 C31 118.74(12) . . ?
C40 C32 C31 120.61(13) . . ?
C34 C33 C32 120.53(13) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.02(13) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C39 120.95(13) . . ?
C34 C35 C36 128.75(13) . . ?
C39 C35 C36 110.24(12) . . ?
C35 C36 C37 103.37(11) . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 104.79(11) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C41 C38 C39 127.13(12) . . ?
C41 C38 C37 126.77(12) . . ?
C39 C38 C37 106.08(11) . . ?
C40 C39 C35 119.95(12) . . ?
C40 C39 C38 129.25(12) . . ?
C35 C39 C38 110.16(12) . . ?
C39 C40 C32 118.92(12) . . ?
C39 C40 H40 120.5 . . ?
C32 C40 H40 120.5 . . ?
C38 C41 C49 126.95(12) . . ?
C38 C41 C42 126.65(12) . . ?
C49 C41 C42 106.39(11) . . ?
C41 C42 C43 105.03(11) . . ?
C41 C42 H42A 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C44 C43 C42 103.92(11) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C45 C44 C49 120.40(14) . . ?
C45 C44 C43 128.99(13) . . ?
C49 C44 C43 110.61(12) . . ?
C46 C45 C44 119.38(14) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 120.60(14) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.25(14) . . ?
C48 C47 C50 120.75(14) . . ?
C46 C47 C50 118.97(14) . . ?
C49 C48 C47 119.38(13) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C44 119.99(13) . . ?
C48 C49 C41 129.57(12) . . ?
C44 C49 C41 110.17(12) . . ?
O3 C50 O4 120.6(2) . . ?
O3' C50 O4 118.8(3) . . ?
O3 C50 C47 124.21(19) . . ?
O3' C50 C47 119.2(3) . . ?
O4 C50 C47 112.99(13) . . ?
O4 C51 C52 106.80(12) . . ?
O4 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O4 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 112.60(13) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 111.70(12) . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C15 117.85(11) . . ?
C53 C54 H54A 107.8 . . ?
C15 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
C15 C54 H54B 107.8 . . ?
H54A C54 H54B 107.2 . . ?
C4 N1 C1 110.68(11) . . ?
C4 N1 H1N 123.6(10) . . ?
C1 N1 H1N 125.6(10) . . ?
C9 N2 C6 110.81(11) . . ?
C9 N2 H2N 124.5(11) . . ?
C6 N2 H2N 124.0(11) . . ?
C14 N3 C11 111.09(12) . . ?
C14 N3 H3N 126.1(11) . . ?
C11 N3 H3N 122.5(11) . . ?
C19 N4 C16 111.04(12) . . ?
C19 N4 H4N 124.5(11) . . ?
C16 N4 H4N 124.4(11) . . ?
C31 O1 C30 116.82(11) . . ?
C50 O4 C51 118.36(13) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 177.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.56(16) . . . . ?
C20 C1 C2 C3 -179.59(13) . . . . ?
C1 C2 C3 C4 -0.24(17) . . . . ?
C2 C3 C4 N1 -0.17(16) . . . . ?
C2 C3 C4 C5 -175.53(13) . . . . ?
C3 C4 C5 C6 107.41(17) . . . . ?
N1 C4 C5 C6 -67.38(15) . . . . ?
C3 C4 C5 C21 -132.44(16) . . . . ?
N1 C4 C5 C21 52.77(16) . . . . ?
C3 C4 C5 C27 -11.6(2) . . . . ?
N1 C4 C5 C27 173.61(11) . . . . ?
C4 C5 C6 C7 130.43(16) . . . . ?
C21 C5 C6 C7 10.7(2) . . . . ?
C27 C5 C6 C7 -110.79(17) . . . . ?
C4 C5 C6 N2 -48.61(16) . . . . ?
C21 C5 C6 N2 -168.32(11) . . . . ?
C27 C5 C6 N2 70.16(15) . . . . ?
N2 C6 C7 C8 0.90(15) . . . . ?
C5 C6 C7 C8 -178.23(14) . . . . ?
C6 C7 C8 C9 -0.55(16) . . . . ?
C7 C8 C9 N2 -0.03(15) . . . . ?
C7 C8 C9 C10 -176.89(14) . . . . ?
C8 C9 C10 C11 -136.50(16) . . . . ?
N2 C9 C10 C11 46.97(16) . . . . ?
C8 C9 C10 C23 -14.8(2) . . . . ?
N2 C9 C10 C23 168.69(12) . . . . ?
C8 C9 C10 C22 104.82(17) . . . . ?
N2 C9 C10 C22 -71.71(16) . . . . ?
C9 C10 C11 C12 -94.61(17) . . . . ?
C23 C10 C11 C12 144.59(15) . . . . ?
C22 C10 C11 C12 24.6(2) . . . . ?
C9 C10 C11 N3 81.06(15) . . . . ?
C23 C10 C11 N3 -39.75(17) . . . . ?
C22 C10 C11 N3 -159.74(12) . . . . ?
N3 C11 C12 C13 0.32(15) . . . . ?
C10 C11 C12 C13 176.47(13) . . . . ?
C11 C12 C13 C14 0.32(16) . . . . ?
C12 C13 C14 N3 -0.82(15) . . . . ?
C12 C13 C14 C15 -173.98(13) . . . . ?
C13 C14 C15 C16 98.32(17) . . . . ?
N3 C14 C15 C16 -74.02(15) . . . . ?
C13 C14 C15 C24 -141.65(15) . . . . ?
N3 C14 C15 C24 46.01(16) . . . . ?
C13 C14 C15 C54 -23.3(2) . . . . ?
N3 C14 C15 C54 164.32(11) . . . . ?
C14 C15 C16 C17 145.79(15) . . . . ?
C24 C15 C16 C17 25.0(2) . . . . ?
C54 C15 C16 C17 -93.01(18) . . . . ?
C14 C15 C16 N4 -38.80(16) . . . . ?
C24 C15 C16 N4 -159.58(12) . . . . ?
C54 C15 C16 N4 82.40(15) . . . . ?
N4 C16 C17 C18 -0.93(15) . . . . ?
C15 C16 C17 C18 174.92(14) . . . . ?
C16 C17 C18 C19 0.66(16) . . . . ?
C17 C18 C19 N4 -0.11(15) . . . . ?
C17 C18 C19 C20 -174.65(13) . . . . ?
C2 C1 C20 C19 -101.05(16) . . . . ?
N1 C1 C20 C19 78.78(14) . . . . ?
C2 C1 C20 C26 137.73(15) . . . . ?
N1 C1 C20 C26 -42.44(16) . . . . ?
C2 C1 C20 C25 17.52(19) . . . . ?
N1 C1 C20 C25 -162.65(11) . . . . ?
N4 C19 C20 C1 35.97(16) . . . . ?
C18 C19 C20 C1 -150.10(14) . . . . ?
N4 C19 C20 C26 158.04(12) . . . . ?
C18 C19 C20 C26 -28.0(2) . . . . ?
N4 C19 C20 C25 -83.23(15) . . . . ?
C18 C19 C20 C25 90.71(17) . . . . ?
C6 C5 C27 C28 66.27(14) . . . . ?
C4 C5 C27 C28 -175.93(11) . . . . ?
C21 C5 C27 C28 -55.38(16) . . . . ?
C5 C27 C28 C29 -176.08(12) . . . . ?
C27 C28 C29 C30 89.97(16) . . . . ?
C28 C29 C30 O1 -66.67(17) . . . . ?
O2 C31 C32 C33 -7.9(2) . . . . ?
O1 C31 C32 C33 170.86(12) . . . . ?
O2 C31 C32 C40 174.14(13) . . . . ?
O1 C31 C32 C40 -7.11(18) . . . . ?
C40 C32 C33 C34 0.5(2) . . . . ?
C31 C32 C33 C34 -177.47(13) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C39 -0.9(2) . . . . ?
C33 C34 C35 C36 176.12(14) . . . . ?
C34 C35 C36 C37 -159.45(14) . . . . ?
C39 C35 C36 C37 17.79(15) . . . . ?
C35 C36 C37 C38 -22.85(14) . . . . ?
C36 C37 C38 C41 -161.15(13) . . . . ?
C36 C37 C38 C39 20.43(14) . . . . ?
C34 C35 C39 C40 0.6(2) . . . . ?
C36 C35 C39 C40 -176.89(12) . . . . ?
C34 C35 C39 C38 172.24(12) . . . . ?
C36 C35 C39 C38 -5.25(15) . . . . ?
C41 C38 C39 C40 -17.7(2) . . . . ?
C37 C38 C39 C40 160.71(13) . . . . ?
C41 C38 C39 C35 171.66(13) . . . . ?
C37 C38 C39 C35 -9.94(14) . . . . ?
C35 C39 C40 C32 0.22(19) . . . . ?
C38 C39 C40 C32 -169.64(13) . . . . ?
C33 C32 C40 C39 -0.76(19) . . . . ?
C31 C32 C40 C39 177.17(12) . . . . ?
C39 C38 C41 C49 166.50(13) . . . . ?
C37 C38 C41 C49 -11.6(2) . . . . ?
C39 C38 C41 C42 -14.2(2) . . . . ?
C37 C38 C41 C42 167.68(13) . . . . ?
C38 C41 C42 C43 -161.97(13) . . . . ?
C49 C41 C42 C43 17.42(14) . . . . ?
C41 C42 C43 C44 -19.47(14) . . . . ?
C42 C43 C44 C45 -164.35(15) . . . . ?
C42 C43 C44 C49 15.21(16) . . . . ?
C49 C44 C45 C46 -0.7(2) . . . . ?
C43 C44 C45 C46 178.82(16) . . . . ?
C44 C45 C46 C47 0.5(3) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C45 C46 C47 C50 -178.23(17) . . . . ?
C46 C47 C48 C49 0.2(2) . . . . ?
C50 C47 C48 C49 178.11(14) . . . . ?
C47 C48 C49 C44 -0.4(2) . . . . ?
C47 C48 C49 C41 -173.71(13) . . . . ?
C45 C44 C49 C48 0.6(2) . . . . ?
C43 C44 C49 C48 -178.98(12) . . . . ?
C45 C44 C49 C41 175.15(13) . . . . ?
C43 C44 C49 C41 -4.45(16) . . . . ?
C38 C41 C49 C48 -15.3(2) . . . . ?
C42 C41 C49 C48 165.35(13) . . . . ?
C38 C41 C49 C44 170.89(13) . . . . ?
C42 C41 C49 C44 -8.50(15) . . . . ?
C48 C47 C50 O3 -157.8(3) . . . . ?
C46 C47 C50 O3 20.1(4) . . . . ?
C48 C47 C50 O3' 152.1(4) . . . . ?
C46 C47 C50 O3' -30.0(4) . . . . ?
C48 C47 C50 O4 5.5(2) . . . . ?
C46 C47 C50 O4 -176.61(16) . . . . ?
O4 C51 C52 C53 -60.34(17) . . . . ?
C51 C52 C53 C54 -175.23(13) . . . . ?
C52 C53 C54 C15 -171.60(12) . . . . ?
C14 C15 C54 C53 80.33(15) . . . . ?
C16 C15 C54 C53 -39.27(17) . . . . ?
C24 C15 C54 C53 -158.96(13) . . . . ?
C3 C4 N1 C1 0.54(15) . . . . ?
C5 C4 N1 C1 176.50(11) . . . . ?
C2 C1 N1 C4 -0.69(15) . . . . ?
C20 C1 N1 C4 179.44(11) . . . . ?
C8 C9 N2 C6 0.61(15) . . . . ?
C10 C9 N2 C6 177.97(11) . . . . ?
C7 C6 N2 C9 -0.95(15) . . . . ?
C5 C6 N2 C9 178.33(11) . . . . ?
C13 C14 N3 C11 1.05(15) . . . . ?
C15 C14 N3 C11 175.14(11) . . . . ?
C12 C11 N3 C14 -0.86(15) . . . . ?
C10 C11 N3 C14 -177.46(11) . . . . ?
C18 C19 N4 C16 -0.49(15) . . . . ?
C20 C19 N4 C16 174.89(11) . . . . ?
C17 C16 N4 C19 0.90(15) . . . . ?
C15 C16 N4 C19 -175.60(11) . . . . ?
O2 C31 O1 C30 -4.9(2) . . . . ?
C32 C31 O1 C30 176.35(11) . . . . ?
C29 C30 O1 C31 170.45(12) . . . . ?
O3 C50 O4 C51 -8.5(3) . . . . ?
O3' C50 O4 C51 40.7(4) . . . . ?
C47 C50 O4 C51 -172.53(14) . . . . ?
C52 C51 O4 C50 146.84(15) . . . . ?

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
_geom_hbond_publ_flag
N1 H1N O2 0.874(15) 2.075(15) 2.9454(15) 173.8(15) 2_655 yes

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.037


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
