# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_220714l_0m
_database_code_depnum_ccdc_archive 'CCDC 2419260'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl, C2 H4.5 Cl0.5, C43 H57 N5 O4'
_chemical_formula_sum            'C46 H63.50 Cl1.50 N5 O4'
_chemical_formula_weight         803.69
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6355(6)
_cell_length_b                   14.5471(7)
_cell_length_c                   15.0531(7)
_cell_angle_alpha                61.623(2)
_cell_angle_beta                 70.727(2)
_cell_angle_gamma                67.089(2)
_cell_volume                     2206.18(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.44
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47442
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         68.254
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8680
_reflns_number_total             10460
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10460
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+1.0968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1526
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C37-C34 = C37A-C34A = C38A-C37A = C38-C37 
 1.51 with sigma of 0.01 
 O37-C41 = O37A-C41 
 1.21 with sigma of 0.01 
 C34-C38 = C38A-C34A 
 2.54 with sigma of 0.02 
 C36-C35A \\sim C36-C35 
 with sigma of 0.02 
 C34-C35A \\sim C34-C35 
 with sigma of 0.02 
 C35A-C39A \\sim C35-C39 
 with sigma of 0.02 
 C39A-C34A \\sim C39-C34A 
 with sigma of 0.04 
 C35A-C34A \\sim C35-C34A 
 with sigma of 0.02 
 C35A-C40A \\sim C35-C40 
 with sigma of 0.04 
 C39A-C40A \\sim C39-C40 
 with sigma of 0.02 
 C36-C39A \\sim C36-C39 
 with sigma of 0.04 
 C34-C39A \\sim C34-C39 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(O37) = Uanis(O37A) 
4. Others 
 Sof(C34)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38D)=Sof(H38E)=Sof(H38F)= 
 Sof(C35)=Sof(C39)=Sof(H39C)=Sof(H39D)=Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1- 
 FVAR(1) 
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C37A)=Sof(H37C)=Sof(H37D)= 
 Sof(C35A)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)= 
 Sof(H40C)=Sof(C34A)=FVAR(1) 
 Sof(O37A)=1-FVAR(2) 
 Sof(O37)=FVAR(2) 
 Fixed Sof: Cl1S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) H2SD(0.5) C1S(0.5) 
 H1SA(0.5) H1SB(0.5) H1SC(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) 
5.a Secondary CH2 refined with riding coordinates: 
 C2S(H2SA,H2SB), C2S(H2SC,H2SD), C42(H42A,H42B), C2(H2A,H2B), C8(H8A,H8B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C37A(H37C,H37D), C39A(H39A, 
 H39B), C18(H18A,H18B), C16(H16A,H16B), C10(H10A,H10B), C43(H43A,H43B), 
 C39(H39C,H39D), C3S(H3SA,H3SB) 
5.b Aromatic/amide H refined with riding coordinates: 
 N1(H1), N2(H2), N4(H4), N5(H5), C23(H23), C22(H22), C21(H21) 
5.c Idealised Me refined as rotating group: 
 C45(H45A,H45B,H45C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), 
 C32(H32A,H32B,H32C), C38A(H38A,H38B,H38C), C38(H38D,H38E,H38F), C40A(H40A,H40B, 
 H40C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C40(H40D, 
 H40E,H40F), C1S(H1SA,H1SB,H1SC) 
;
_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
Cl1 Cl 0.51448(4) 0.55533(3) 0.60422(3) 0.03408(12) Uani 1 1 d . . . . .
Cl1S Cl 0.88824(13) 0.01328(13) 0.63734(9) 0.0658(4) Uani 0.5 1 d . . P A 1
O2 O 0.95485(11) 0.29945(12) 0.50049(10) 0.0385(3) Uani 1 1 d . . . . .
O3 O 0.57759(11) 0.80836(11) 0.45993(9) 0.0338(3) Uani 1 1 d . . . . .
O4 O 0.38280(10) 0.84236(10) 0.48066(9) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.78669(12) 0.26808(11) 0.37081(10) 0.0266(3) Uani 1 1 d . . . . .
H1 H 0.722994 0.255829 0.415707 0.032 Uiso 1 1 calc R U . . .
N2 N 0.63241(12) 0.33817(12) 0.20594(10) 0.0294(3) Uani 1 1 d . . . . .
H2 H 0.612212 0.401722 0.209292 0.035 Uiso 1 1 calc R U . . .
N3 N 0.43905(12) 0.48363(12) 0.14273(10) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.40765(12) 0.65717(12) 0.17324(10) 0.0299(3) Uani 1 1 d . . . . .
H4 H 0.467957 0.600576 0.192812 0.036 Uiso 1 1 calc R U . . .
N5 N 0.41533(13) 0.79409(12) 0.31362(10) 0.0309(3) Uani 1 1 d . . . . .
H5 H 0.341298 0.812306 0.341416 0.037 Uiso 1 1 calc R U . . .
C2S C 0.94030(18) -0.00881(17) 0.52154(16) 0.0425(4) Uani 1 1 d . . . . .
H2SA H 0.944590 -0.083889 0.535850 0.051 Uiso 0.5 1 calc R U P A 1
H2SB H 0.887025 0.042768 0.471912 0.051 Uiso 0.5 1 calc R U P A 1
H2SC H 0.937415 -0.066086 0.505211 0.051 Uiso 0.5 1 calc R U P A 2
H2SD H 0.881612 0.059193 0.488553 0.051 Uiso 0.5 1 calc R U P A 2
C45 C 0.87338(19) 0.40284(17) 0.60864(15) 0.0429(4) Uani 1 1 d . . . . .
H45A H 0.906598 0.461252 0.553964 0.064 Uiso 1 1 calc R U . . .
H45B H 0.872782 0.399104 0.675541 0.064 Uiso 1 1 calc R U . . .
H45C H 0.793314 0.417704 0.601581 0.064 Uiso 1 1 calc R U . . .
C42 C 0.94590(19) 0.29657(17) 0.60075(15) 0.0433(5) Uani 1 1 d . . . . .
H42A H 1.025146 0.279234 0.612910 0.052 Uiso 1 1 calc R U . . .
H42B H 0.910584 0.238156 0.654597 0.052 Uiso 1 1 calc R U . . .
C41 C 0.86462(16) 0.28416(15) 0.48772(13) 0.0335(4) Uani 1 1 d D . . . .
C36 C 0.87431(14) 0.28728(13) 0.38805(12) 0.0268(3) Uani 1 1 d D . . . .
C33 C 0.81118(15) 0.27049(16) 0.27579(13) 0.0335(4) Uani 1 1 d . . . . .
C28 C 0.73009(14) 0.25579(15) 0.23604(12) 0.0300(3) Uani 1 1 d . . . . .
C25 C 0.57012(14) 0.30812(14) 0.16974(11) 0.0274(3) Uani 1 1 d . . . . .
C24 C 0.46526(14) 0.39024(14) 0.13099(11) 0.0275(3) Uani 1 1 d . . . . .
C20 C 0.34570(14) 0.56684(14) 0.10811(11) 0.0282(3) Uani 1 1 d . . . . .
C15 C 0.32882(14) 0.66322(14) 0.12490(12) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.38013(16) 0.75072(15) 0.18699(12) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.45641(16) 0.76225(15) 0.23386(12) 0.0319(4) Uani 1 1 d . . . . .
C4 C 0.50679(15) 0.79350(14) 0.34416(12) 0.0294(3) Uani 1 1 d . . . . .
C3 C 0.48107(15) 0.81790(14) 0.43373(12) 0.0293(3) Uani 1 1 d . . . . .
C2 C 0.56294(17) 0.81684(17) 0.55619(13) 0.0374(4) Uani 1 1 d . . . . .
H2A H 0.494537 0.792615 0.604662 0.045 Uiso 1 1 calc R U . . .
H2B H 0.550485 0.893187 0.543866 0.045 Uiso 1 1 calc R U . . .
C1 C 0.67180(18) 0.7457(2) 0.59941(15) 0.0458(5) Uani 1 1 d . . . . .
H1A H 0.739023 0.769396 0.550060 0.069 Uiso 1 1 calc R U . . .
H1B H 0.682017 0.670116 0.612965 0.069 Uiso 1 1 calc R U . . .
H1C H 0.665804 0.750831 0.663577 0.069 Uiso 1 1 calc R U . . .
C5 C 0.60972(16) 0.76228(15) 0.28080(13) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.73267(17) 0.74967(18) 0.28475(15) 0.0416(5) Uani 1 1 d . . . . .
H8A H 0.732645 0.811694 0.295574 0.050 Uiso 1 1 calc R U . . .
H8B H 0.782976 0.752534 0.217765 0.050 Uiso 1 1 calc R U . . .
C9 C 0.78459(18) 0.6440(2) 0.36919(17) 0.0479(5) Uani 1 1 d . . . . .
H9A H 0.865696 0.638531 0.365178 0.072 Uiso 1 1 calc R U . . .
H9B H 0.782368 0.582177 0.360516 0.072 Uiso 1 1 calc R U . . .
H9C H 0.739141 0.643265 0.436234 0.072 Uiso 1 1 calc R U . . .
C6 C 0.57761(16) 0.74232(16) 0.21123(13) 0.0336(4) Uani 1 1 d . . . . .
C26 C 0.62927(14) 0.20204(14) 0.17814(12) 0.0288(3) Uani 1 1 d . . . . .
C29 C 0.59721(16) 0.13141(15) 0.14942(13) 0.0335(4) Uani 1 1 d . . . . .
H29A H 0.666491 0.069539 0.145976 0.040 Uiso 1 1 calc R U . . .
H29B H 0.576870 0.174364 0.079996 0.040 Uiso 1 1 calc R U . . .
C30 C 0.49522(18) 0.08641(17) 0.22348(15) 0.0417(4) Uani 1 1 d . . . . .
H30A H 0.482278 0.038787 0.201386 0.063 Uiso 1 1 calc R U . . .
H30B H 0.424495 0.146846 0.223611 0.063 Uiso 1 1 calc R U . . .
H30C H 0.513655 0.044795 0.292827 0.063 Uiso 1 1 calc R U . . .
C27 C 0.73069(14) 0.16912(15) 0.22030(12) 0.0303(3) Uani 1 1 d . . . . .
C31 C 0.81823(16) 0.05933(16) 0.25122(14) 0.0373(4) Uani 1 1 d . . . . .
H31A H 0.891127 0.067044 0.254582 0.045 Uiso 1 1 calc R U . . .
H31B H 0.836862 0.030814 0.198167 0.045 Uiso 1 1 calc R U . . .
C32 C 0.77432(18) -0.02243(17) 0.35513(15) 0.0425(4) Uani 1 1 d . . . . .
H32A H 0.707516 -0.036927 0.349984 0.064 Uiso 1 1 calc R U . . .
H32B H 0.750281 0.007702 0.407050 0.064 Uiso 1 1 calc R U . . .
H32C H 0.837044 -0.090408 0.374901 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9310(3) 0.2599(4) 0.2431(3) 0.0256(8) Uani 0.468(5) 1 d D . P B 2
C37 C 1.0012(3) 0.2481(3) 0.1445(3) 0.0304(9) Uani 0.468(5) 1 d D . P B 2
H37A H 0.962466 0.215222 0.124310 0.037 Uiso 0.468(5) 1 calc R U P B 2
H37B H 1.079458 0.197453 0.156947 0.037 Uiso 0.468(5) 1 calc R U P B 2
C38A C 1.0462(3) 0.2586(3) 0.0794(3) 0.0435(10) Uani 0.532(5) 1 d D . P B 1
H38A H 1.069345 0.283604 0.004634 0.065 Uiso 0.532(5) 1 calc R U P B 1
H38B H 1.014284 0.196954 0.106290 0.065 Uiso 0.532(5) 1 calc R U P B 1
H38C H 1.114556 0.235864 0.109875 0.065 Uiso 0.532(5) 1 calc R U P B 1
C38 C 1.0159(4) 0.3547(3) 0.0561(3) 0.0354(10) Uani 0.468(5) 1 d D . P B 2
H38D H 1.061582 0.340961 -0.005236 0.053 Uiso 0.468(5) 1 calc R U P B 2
H38E H 1.056636 0.386763 0.074375 0.053 Uiso 0.468(5) 1 calc R U P B 2
H38F H 0.938896 0.405068 0.042289 0.053 Uiso 0.468(5) 1 calc R U P B 2
C37A C 0.9544(3) 0.3504(3) 0.1061(3) 0.0311(8) Uani 0.532(5) 1 d D . P B 1
H37C H 0.988591 0.411105 0.080674 0.037 Uiso 0.532(5) 1 calc R U P B 1
H37D H 0.889029 0.377143 0.069699 0.037 Uiso 0.532(5) 1 calc R U P B 1
C35A C 0.9513(4) 0.3234(4) 0.2915(4) 0.0256(9) Uani 0.532(5) 1 d D . P B 1
C39A C 1.0579(3) 0.3582(5) 0.2699(3) 0.0298(8) Uani 0.532(5) 1 d D . P B 1
H39A H 1.110268 0.347448 0.208003 0.036 Uiso 0.532(5) 1 calc R U P B 1
H39B H 1.100336 0.310520 0.328144 0.036 Uiso 0.532(5) 1 calc R U P B 1
C40A C 1.0317(4) 0.4759(4) 0.2531(3) 0.0403(9) Uani 0.532(5) 1 d D . P B 1
H40A H 0.991523 0.524036 0.194372 0.060 Uiso 0.532(5) 1 calc R U P B 1
H40B H 1.104927 0.492674 0.239472 0.060 Uiso 0.532(5) 1 calc R U P B 1
H40C H 0.981663 0.487049 0.314664 0.060 Uiso 0.532(5) 1 calc R U P B 1
O37A O 0.7973(3) 0.2460(3) 0.5612(2) 0.0354(6) Uani 0.536(4) 1 d D . P C 2
C23 C 0.39667(15) 0.37701(15) 0.08378(12) 0.0313(4) Uani 1 1 d . . . . .
H23 H 0.415598 0.311207 0.075636 0.038 Uiso 1 1 calc R U . . .
C22 C 0.30053(15) 0.46238(16) 0.04926(13) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.252470 0.455030 0.017367 0.041 Uiso 1 1 calc R U . . .
C21 C 0.27374(15) 0.55828(15) 0.06076(13) 0.0325(4) Uani 1 1 d . . . . .
H21 H 0.207882 0.616985 0.036991 0.039 Uiso 1 1 calc R U . . .
C14 C 0.24855(15) 0.76602(15) 0.10477(12) 0.0313(4) Uani 1 1 d . . . . .
C18 C 0.14751(16) 0.81616(16) 0.04878(13) 0.0353(4) Uani 1 1 d . . . . .
H18A H 0.168639 0.789047 -0.005689 0.042 Uiso 1 1 calc R U . . .
H18B H 0.134538 0.896014 0.015008 0.042 Uiso 1 1 calc R U . . .
C19 C 0.03394(17) 0.7920(2) 0.11733(16) 0.0478(5) Uani 1 1 d . . . . .
H19A H -0.027602 0.827492 0.075968 0.072 Uiso 1 1 calc R U . . .
H19B H 0.011310 0.819837 0.170790 0.072 Uiso 1 1 calc R U . . .
H19C H 0.044992 0.713233 0.149362 0.072 Uiso 1 1 calc R U . . .
C13 C 0.28094(16) 0.82076(15) 0.14492(13) 0.0337(4) Uani 1 1 d . . . . .
C16 C 0.22577(18) 0.93637(17) 0.13571(15) 0.0423(4) Uani 1 1 d . . . . .
H16A H 0.142792 0.958104 0.130242 0.051 Uiso 1 1 calc R U . . .
H16B H 0.227937 0.940166 0.199006 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2847(3) 1.0157(2) 0.0450(3) 0.0966(13) Uani 1 1 d . . . . .
H17A H 0.281757 1.013436 -0.018197 0.145 Uiso 1 1 calc R U . . .
H17B H 0.366299 0.996201 0.050852 0.145 Uiso 1 1 calc R U . . .
H17C H 0.244491 1.089255 0.042978 0.145 Uiso 1 1 calc R U . . .
C10 C 0.65950(17) 0.70445(19) 0.12879(14) 0.0432(5) Uani 1 1 d . . . . .
H10A H 0.716241 0.747967 0.091196 0.052 Uiso 1 1 calc R U . . .
H10B H 0.614012 0.717944 0.079287 0.052 Uiso 1 1 calc R U . . .
C11 C 0.72626(19) 0.5839(2) 0.17082(17) 0.0518(5) Uani 1 1 d . . . . .
H11A H 0.778649 0.564284 0.114073 0.078 Uiso 1 1 calc R U . . .
H11B H 0.670780 0.540049 0.205950 0.078 Uiso 1 1 calc R U . . .
H11C H 0.772187 0.569948 0.219407 0.078 Uiso 1 1 calc R U . . .
C43 C 0.45846(17) 0.50410(17) 0.54677(14) 0.0385(4) Uani 1 1 d . . . . .
H43A H 0.448071 0.431549 0.595923 0.046 Uiso 1 1 calc R U . . .
H43B H 0.381517 0.553713 0.528918 0.046 Uiso 1 1 calc R U . . .
O37 O 0.7621(4) 0.2968(4) 0.5456(3) 0.0354(6) Uani 0.464(4) 1 d D . P C 1
C34A C 0.9064(3) 0.3198(4) 0.2190(2) 0.0248(7) Uani 0.532(5) 1 d D . P B 1
C35 C 0.9666(5) 0.2783(5) 0.3110(4) 0.0287(11) Uani 0.468(5) 1 d D . P B 2
C39 C 1.0831(4) 0.2953(5) 0.2977(3) 0.0310(9) Uani 0.468(5) 1 d D . P B 2
H39C H 1.114096 0.248963 0.362447 0.037 Uiso 0.468(5) 1 calc R U P B 2
H39D H 1.139284 0.272043 0.243377 0.037 Uiso 0.468(5) 1 calc R U P B 2
C40 C 1.0730(4) 0.4130(5) 0.2693(3) 0.0378(10) Uani 0.468(5) 1 d D . P B 2
H40D H 1.041123 0.459395 0.205800 0.057 Uiso 0.468(5) 1 calc R U P B 2
H40E H 1.150450 0.420491 0.259013 0.057 Uiso 0.468(5) 1 calc R U P B 2
H40F H 1.020951 0.435171 0.324683 0.057 Uiso 0.468(5) 1 calc R U P B 2
C1S C 0.7905(3) -0.0636(3) 0.6842(3) 0.0354(7) Uani 0.5 1 d . . P A 2
H1SA H 0.731120 0.000505 0.649091 0.053 Uiso 0.5 1 calc R U P A 2
H1SB H 0.772398 -0.078185 0.757348 0.053 Uiso 0.5 1 calc R U P A 2
H1SC H 0.791272 -0.126643 0.675755 0.053 Uiso 0.5 1 calc R U P A 2
C3S C 0.9092(5) -0.0426(4) 0.6382(4) 0.0469(11) Uani 0.5 1 d . . P A 2
H3SA H 0.969349 -0.109462 0.670739 0.056 Uiso 0.5 1 calc R U P A 2
H3SB H 0.910648 0.015513 0.654112 0.056 Uiso 0.5 1 calc R U P A 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
Cl1 C43 1.7977(18) . ?
Cl1S C2S 1.785(2) . ?
O2 C42 1.457(2) . ?
O2 C41 1.330(2) . ?
O3 C3 1.340(2) . ?
O3 C2 1.4574(19) . ?
O4 C3 1.218(2) . ?
N1 H1 0.8800 . ?
N1 C36 1.3676(19) . ?
N1 C33 1.346(2) . ?
N2 H2 0.8800 . ?
N2 C28 1.366(2) . ?
N2 C25 1.3730(19) . ?
N3 C24 1.351(2) . ?
N3 C20 1.350(2) . ?
N4 H4 0.8800 . ?
N4 C15 1.371(2) . ?
N4 C12 1.367(2) . ?
N5 H5 0.8800 . ?
N5 C7 1.362(2) . ?
N5 C4 1.373(2) . ?
C2S C2S 1.503(4) 2_756 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C2S C3S 1.535(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C42 1.498(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 C36 1.444(2) . ?
C41 O37A 1.191(3) . ?
C41 O37 1.301(4) . ?
C36 C35A 1.440(5) . ?
C36 C35 1.361(6) . ?
C33 C28 1.467(2) . ?
C33 C34 1.399(4) . ?
C33 C34A 1.450(4) . ?
C28 C27 1.386(2) . ?
C25 C24 1.462(2) . ?
C25 C26 1.391(2) . ?
C24 C23 1.400(2) . ?
C20 C15 1.464(2) . ?
C20 C21 1.397(2) . ?
C15 C14 1.396(3) . ?
C12 C7 1.464(2) . ?
C12 C13 1.388(3) . ?
C7 C6 1.396(3) . ?
C4 C3 1.458(2) . ?
C4 C5 1.393(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.493(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 C8 1.510(3) . ?
C5 C6 1.417(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 C10 1.507(2) . ?
C26 C29 1.506(2) . ?
C26 C27 1.430(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 C31 1.500(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C37 1.508(5) . ?
C34 C35 1.406(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38A C37A 1.512(5) . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C34A 1.504(4) . ?
C35A C39A 1.504(6) . ?
C35A C34A 1.415(6) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.520(6) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C14 C18 1.508(2) . ?
C14 C13 1.429(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.522(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C16 1.504(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C43 C43 1.478(4) 2_666 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C35 C39 1.519(6) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.517(6) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C3S 1.513(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 O2 C42 115.69(15) . . ?
C3 O3 C2 116.90(13) . . ?
C36 N1 H1 124.6 . . ?
C33 N1 H1 124.6 . . ?
C33 N1 C36 110.74(13) . . ?
C28 N2 H2 124.7 . . ?
C28 N2 C25 110.62(14) . . ?
C25 N2 H2 124.7 . . ?
C20 N3 C24 120.16(14) . . ?
C15 N4 H4 124.5 . . ?
C12 N4 H4 124.5 . . ?
C12 N4 C15 110.98(15) . . ?
C7 N5 H5 125.1 . . ?
C7 N5 C4 109.80(14) . . ?
C4 N5 H5 125.1 . . ?
Cl1S C2S H2SA 110.3 . . ?
Cl1S C2S H2SB 110.3 . . ?
C2S C2S Cl1S 107.24(18) 2_756 . ?
C2S C2S H2SA 110.3 2_756 . ?
C2S C2S H2SB 110.3 2_756 . ?
C2S C2S H2SC 109.2 2_756 . ?
C2S C2S H2SD 109.2 2_756 . ?
C2S C2S C3S 111.9(3) 2_756 . ?
H2SA C2S H2SB 108.5 . . ?
H2SC C2S H2SD 107.9 . . ?
C3S C2S H2SC 109.2 . . ?
C3S C2S H2SD 109.2 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
O2 C42 C45 111.80(16) . . ?
O2 C42 H42A 109.3 . . ?
O2 C42 H42B 109.3 . . ?
C45 C42 H42A 109.3 . . ?
C45 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
O2 C41 C36 115.24(14) . . ?
O37A C41 O2 119.1(2) . . ?
O37A C41 C36 123.4(2) . . ?
O37 C41 O2 123.1(2) . . ?
O37 C41 C36 118.9(2) . . ?
N1 C36 C41 118.40(14) . . ?
N1 C36 C35A 107.8(2) . . ?
C35A C36 C41 133.0(2) . . ?
C35 C36 N1 106.6(3) . . ?
C35 C36 C41 132.7(3) . . ?
N1 C33 C28 122.13(14) . . ?
N1 C33 C34 105.41(18) . . ?
N1 C33 C34A 106.86(17) . . ?
C34 C33 C28 130.33(19) . . ?
C34A C33 C28 128.58(18) . . ?
N2 C28 C33 120.15(16) . . ?
N2 C28 C27 107.58(14) . . ?
C27 C28 C33 132.27(17) . . ?
N2 C25 C24 116.62(15) . . ?
N2 C25 C26 107.34(14) . . ?
C26 C25 C24 136.01(14) . . ?
N3 C24 C25 114.33(14) . . ?
N3 C24 C23 121.25(16) . . ?
C23 C24 C25 124.41(16) . . ?
N3 C20 C15 114.17(14) . . ?
N3 C20 C21 121.19(16) . . ?
C21 C20 C15 124.64(16) . . ?
N4 C15 C20 116.81(15) . . ?
N4 C15 C14 107.06(15) . . ?
C14 C15 C20 136.13(15) . . ?
N4 C12 C7 119.50(16) . . ?
N4 C12 C13 107.39(15) . . ?
C13 C12 C7 133.01(17) . . ?
N5 C7 C12 122.68(15) . . ?
N5 C7 C6 107.71(14) . . ?
C6 C7 C12 129.59(15) . . ?
N5 C4 C3 117.97(15) . . ?
N5 C4 C5 108.22(14) . . ?
C5 C4 C3 133.71(16) . . ?
O3 C3 C4 112.58(14) . . ?
O4 C3 O3 123.74(15) . . ?
O4 C3 C4 123.67(15) . . ?
O3 C2 H2A 110.3 . . ?
O3 C2 H2B 110.3 . . ?
O3 C2 C1 107.23(15) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 C8 127.71(15) . . ?
C4 C5 C6 106.59(15) . . ?
C6 C5 C8 125.69(16) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C5 C8 C9 113.34(16) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C6 C5 107.66(15) . . ?
C7 C6 C10 126.05(15) . . ?
C5 C6 C10 126.28(17) . . ?
C25 C26 C29 128.50(15) . . ?
C25 C26 C27 107.07(14) . . ?
C27 C26 C29 124.43(16) . . ?
C26 C29 H29A 108.6 . . ?
C26 C29 H29B 108.6 . . ?
C26 C29 C30 114.49(14) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C27 C26 107.38(15) . . ?
C28 C27 C31 124.58(15) . . ?
C26 C27 C31 127.85(16) . . ?
C27 C31 H31A 109.1 . . ?
C27 C31 H31B 109.1 . . ?
C27 C31 C32 112.61(15) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C34 C37 124.9(3) . . ?
C33 C34 C35 106.8(3) . . ?
C35 C34 C37 127.7(4) . . ?
C34 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
C34 C37 C38 114.0(4) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C38A C37A H37C 108.7 . . ?
C38A C37A H37D 108.7 . . ?
H37C C37A H37D 107.6 . . ?
C34A C37A C38A 114.4(3) . . ?
C34A C37A H37C 108.7 . . ?
C34A C37A H37D 108.7 . . ?
C36 C35A C39A 128.1(4) . . ?
C34A C35A C36 105.8(3) . . ?
C34A C35A C39A 126.1(4) . . ?
C35A C39A H39A 108.7 . . ?
C35A C39A H39B 108.7 . . ?
C35A C39A C40A 114.1(3) . . ?
H39A C39A H39B 107.6 . . ?
C40A C39A H39A 108.7 . . ?
C40A C39A H39B 108.7 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.23(16) . . ?
C22 C23 H23 120.9 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.66(15) . . ?
C21 C22 H22 119.7 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.49(16) . . ?
C22 C21 H21 120.8 . . ?
C15 C14 C18 128.69(16) . . ?
C15 C14 C13 107.15(15) . . ?
C13 C14 C18 124.13(17) . . ?
C14 C18 H18A 108.7 . . ?
C14 C18 H18B 108.7 . . ?
C14 C18 C19 114.07(15) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 C14 107.41(16) . . ?
C12 C13 C16 125.34(16) . . ?
C14 C13 C16 127.04(17) . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C13 113.44(18) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C10 H10A 108.9 . . ?
C6 C10 H10B 108.9 . . ?
C6 C10 C11 113.17(16) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cl1 C43 H43A 109.9 . . ?
Cl1 C43 H43B 109.9 . . ?
C43 C43 Cl1 109.08(17) 2_666 . ?
C43 C43 H43A 109.9 2_666 . ?
C43 C43 H43B 109.9 2_666 . ?
H43A C43 H43B 108.3 . . ?
C33 C34A C37A 125.7(3) . . ?
C35A C34A C33 106.8(3) . . ?
C35A C34A C37A 127.2(3) . . ?
C36 C35 C34 107.9(4) . . ?
C36 C35 C39 125.1(4) . . ?
C34 C35 C39 126.8(4) . . ?
C35 C39 H39C 109.1 . . ?
C35 C39 H39D 109.1 . . ?
H39C C39 H39D 107.9 . . ?
C40 C39 C35 112.4(4) . . ?
C40 C39 H39C 109.1 . . ?
C40 C39 H39D 109.1 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C1S H1SA 109.5 . . ?
C3S C1S H1SB 109.5 . . ?
C3S C1S H1SC 109.5 . . ?
C2S C3S H3SA 109.0 . . ?
C2S C3S H3SB 109.0 . . ?
C1S C3S C2S 113.1(3) . . ?
C1S C3S H3SA 109.0 . . ?
C1S C3S H3SB 109.0 . . ?
H3SA C3S H3SB 107.8 . . ?

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 H1 O4 0.88 2.06 2.8758(17) 153.3 2_666 yes
N5 H5 O37A 0.88 2.05 2.818(4) 144.8 2_666 yes
N5 H5 O37 0.88 2.17 2.788(4) 127.0 2_666 yes
C40 H40F O2 0.98 2.54 3.177(4) 122.5 . yes

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
O2 C41 C36 N1 177.56(15) . . . . ?
O2 C41 C36 C35A -13.7(4) . . . . ?
O2 C41 C36 C35 17.5(4) . . . . ?
N1 C36 C35A C39A 177.7(4) . . . . ?
N1 C36 C35A C34A -2.3(4) . . . . ?
N1 C36 C35 C34 3.6(4) . . . . ?
N1 C36 C35 C39 178.8(4) . . . . ?
N1 C33 C28 N2 75.3(2) . . . . ?
N1 C33 C28 C27 -105.0(2) . . . . ?
N1 C33 C34 C37 174.2(4) . . . . ?
N1 C33 C34 C35 -14.1(4) . . . . ?
N1 C33 C34A C37A -173.0(3) . . . . ?
N1 C33 C34A C35A 12.5(4) . . . . ?
N2 C28 C27 C26 0.51(17) . . . . ?
N2 C28 C27 C31 -174.94(15) . . . . ?
N2 C25 C24 N3 -4.38(19) . . . . ?
N2 C25 C24 C23 174.61(14) . . . . ?
N2 C25 C26 C29 179.73(15) . . . . ?
N2 C25 C26 C27 -0.42(17) . . . . ?
N3 C24 C23 C22 -0.1(2) . . . . ?
N3 C20 C15 N4 -0.4(2) . . . . ?
N3 C20 C15 C14 -179.57(17) . . . . ?
N3 C20 C21 C22 -0.4(2) . . . . ?
N4 C15 C14 C18 176.96(15) . . . . ?
N4 C15 C14 C13 -1.18(18) . . . . ?
N4 C12 C7 N5 -129.95(18) . . . . ?
N4 C12 C7 C6 48.3(3) . . . . ?
N4 C12 C13 C14 0.08(19) . . . . ?
N4 C12 C13 C16 -174.92(16) . . . . ?
N5 C7 C6 C5 0.5(2) . . . . ?
N5 C7 C6 C10 179.48(18) . . . . ?
N5 C4 C3 O3 176.14(14) . . . . ?
N5 C4 C3 O4 -2.6(3) . . . . ?
N5 C4 C5 C8 -179.89(18) . . . . ?
N5 C4 C5 C6 -0.8(2) . . . . ?
C2S C2S C3S C1S -178.6(3) 2_756 . . . ?
C42 O2 C41 C36 179.93(15) . . . . ?
C42 O2 C41 O37A -16.5(3) . . . . ?
C42 O2 C41 O37 19.2(3) . . . . ?
C41 O2 C42 C45 -81.3(2) . . . . ?
C41 C36 C35A C39A 8.1(6) . . . . ?
C41 C36 C35A C34A -171.9(3) . . . . ?
C41 C36 C35 C34 165.4(3) . . . . ?
C41 C36 C35 C39 -19.4(7) . . . . ?
C36 N1 C33 C28 -178.05(17) . . . . ?
C36 N1 C33 C34 17.0(3) . . . . ?
C36 N1 C33 C34A -14.3(3) . . . . ?
C36 C35A C39A C40A -82.9(5) . . . . ?
C36 C35A C34A C33 -6.0(4) . . . . ?
C36 C35A C34A C37A 179.5(4) . . . . ?
C36 C35 C39 C40 -68.3(6) . . . . ?
C33 N1 C36 C41 -177.97(16) . . . . ?
C33 N1 C36 C35A 10.6(3) . . . . ?
C33 N1 C36 C35 -13.1(3) . . . . ?
C33 C28 C27 C26 -179.17(16) . . . . ?
C33 C28 C27 C31 5.4(3) . . . . ?
C33 C34 C37 C38 95.2(5) . . . . ?
C33 C34 C35 C36 6.5(5) . . . . ?
C33 C34 C35 C39 -168.6(5) . . . . ?
C28 N2 C25 C24 -177.71(13) . . . . ?
C28 N2 C25 C26 0.76(17) . . . . ?
C28 C33 C34 C37 10.9(6) . . . . ?
C28 C33 C34 C35 -177.4(3) . . . . ?
C28 C33 C34A C37A -10.7(5) . . . . ?
C28 C33 C34A C35A 174.8(3) . . . . ?
C28 C27 C31 C32 96.2(2) . . . . ?
C25 N2 C28 C33 178.93(14) . . . . ?
C25 N2 C28 C27 -0.80(18) . . . . ?
C25 C24 C23 C22 -179.02(15) . . . . ?
C25 C26 C29 C30 -74.2(2) . . . . ?
C25 C26 C27 C28 -0.06(17) . . . . ?
C25 C26 C27 C31 175.20(16) . . . . ?
C24 N3 C20 C15 -179.26(13) . . . . ?
C24 N3 C20 C21 0.7(2) . . . . ?
C24 C25 C26 C29 -2.2(3) . . . . ?
C24 C25 C26 C27 177.62(17) . . . . ?
C24 C23 C22 C21 0.4(2) . . . . ?
C20 N3 C24 C25 178.58(13) . . . . ?
C20 N3 C24 C23 -0.4(2) . . . . ?
C20 C15 C14 C18 -3.8(3) . . . . ?
C20 C15 C14 C13 178.04(17) . . . . ?
C15 N4 C12 C7 -177.65(14) . . . . ?
C15 N4 C12 C13 -0.85(19) . . . . ?
C15 C20 C21 C22 179.55(15) . . . . ?
C15 C14 C18 C19 88.5(2) . . . . ?
C15 C14 C13 C12 0.69(18) . . . . ?
C15 C14 C13 C16 175.58(17) . . . . ?
C12 N4 C15 C20 -178.12(13) . . . . ?
C12 N4 C15 C14 1.28(18) . . . . ?
C12 C7 C6 C5 -178.00(18) . . . . ?
C12 C7 C6 C10 1.0(3) . . . . ?
C12 C13 C16 C17 81.2(3) . . . . ?
C7 N5 C4 C3 -175.75(15) . . . . ?
C7 N5 C4 C5 1.1(2) . . . . ?
C7 C12 C13 C14 176.27(17) . . . . ?
C7 C12 C13 C16 1.3(3) . . . . ?
C7 C6 C10 C11 -103.6(2) . . . . ?
C4 N5 C7 C12 177.61(16) . . . . ?
C4 N5 C7 C6 -1.0(2) . . . . ?
C4 C5 C8 C9 78.5(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C4 C5 C6 C10 -178.79(18) . . . . ?
C3 O3 C2 C1 148.18(16) . . . . ?
C3 C4 C5 C8 -3.7(3) . . . . ?
C3 C4 C5 C6 175.38(18) . . . . ?
C2 O3 C3 O4 6.7(2) . . . . ?
C2 O3 C3 C4 -172.11(14) . . . . ?
C5 C4 C3 O3 0.2(3) . . . . ?
C5 C4 C3 O4 -178.52(18) . . . . ?
C5 C6 C10 C11 75.2(2) . . . . ?
C8 C5 C6 C7 179.31(18) . . . . ?
C8 C5 C6 C10 0.3(3) . . . . ?
C6 C5 C8 C9 -100.4(2) . . . . ?
C26 C25 C24 N3 177.72(17) . . . . ?
C26 C25 C24 C23 -3.3(3) . . . . ?
C26 C27 C31 C32 -78.3(2) . . . . ?
C29 C26 C27 C28 179.81(15) . . . . ?
C29 C26 C27 C31 -4.9(3) . . . . ?
C27 C26 C29 C30 105.99(19) . . . . ?
C34 C33 C28 N2 -123.8(3) . . . . ?
C34 C33 C28 C27 55.8(4) . . . . ?
C34 C35 C39 C40 106.0(5) . . . . ?
C37 C34 C35 C36 177.9(4) . . . . ?
C37 C34 C35 C39 2.8(8) . . . . ?
C38A C37A C34A C33 -85.4(4) . . . . ?
C38A C37A C34A C35A 88.1(5) . . . . ?
C39A C35A C34A C33 173.9(4) . . . . ?
C39A C35A C34A C37A -0.6(7) . . . . ?
O37A C41 C36 N1 14.8(4) . . . . ?
O37A C41 C36 C35 -145.3(4) . . . . ?
C23 C22 C21 C20 -0.1(2) . . . . ?
C21 C20 C15 N4 179.63(15) . . . . ?
C21 C20 C15 C14 0.5(3) . . . . ?
C14 C13 C16 C17 -92.8(3) . . . . ?
C18 C14 C13 C12 -177.56(15) . . . . ?
C18 C14 C13 C16 -2.7(3) . . . . ?
C13 C12 C7 N5 54.2(3) . . . . ?
C13 C12 C7 C6 -127.5(2) . . . . ?
C13 C14 C18 C19 -93.6(2) . . . . ?
O37 C41 C36 N1 -20.9(3) . . . . ?
O37 C41 C36 C35A 147.9(4) . . . . ?
C34A C33 C28 N2 -84.6(3) . . . . ?
C34A C33 C28 C27 95.0(3) . . . . ?
C34A C35A C39A C40A 97.1(5) . . . . ?
C35 C34 C37 C38 -74.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211108n_0m
_database_code_depnum_ccdc_archive 'CCDC 2419267'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N5 O4, 0.25(C16 H8 N4)'
_chemical_formula_sum            'C47 H59 N6 O4'
_chemical_formula_weight         772.00
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.5541(10)
_cell_length_b                   25.3522(19)
_cell_length_c                   15.2379(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.797(3)
_cell_angle_gamma                90
_cell_volume                     5062.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      59.44
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27051
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.468
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4824
_reflns_number_total             5675
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.095
_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)+(0.0751P)²+2.6374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Others 
 Fixed Sof: C25(0.5) H25(0.5) C26(0.5) H26(0.5) 
3.a Riding coordinates: 
 C25(H25), C26(H26) 
3.b Secondary CH2 refined with riding coordinates: 
 C10(H10A,H10B), C8(H8A,H8B), C18(H18A,H18B), C21(H21A,H21B), C16(H16A,H16B) 
3.c Aromatic/amide H refined with riding coordinates: 
 N004(H004), N005(H005), C1(H1), C2(H2) 
3.d Idealised Me refined as rotating group: 
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C22(H22A,H22B, 
 H22C), C19(H19A,H19B,H19C) 
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O 0.77204(8) 0.32226(5) 0.49412(7) 0.0450(3) Uani 1 1 d . . . . .
O002 O 0.60304(8) 0.30803(5) 0.46094(7) 0.0514(3) Uani 1 1 d . . . . .
N003 N 0.44018(12) 0.500000 0.85465(11) 0.0327(3) Uani 1 2 d S T P . .
N004 N 0.60158(9) 0.33587(5) 0.63824(8) 0.0355(3) Uani 1 1 d . . . . .
H004 H 0.541646 0.324405 0.606903 0.043 Uiso 1 1 calc R U . . .
N005 N 0.52558(9) 0.40968(4) 0.80807(8) 0.0344(3) Uani 1 1 d . . . . .
H005 H 0.561437 0.438423 0.806346 0.041 Uiso 1 1 calc R U . . .
C15 C 0.68913(10) 0.33673(5) 0.60806(9) 0.0352(3) Uani 1 1 d . . . . .
C12 C 0.62242(10) 0.35563(5) 0.72447(9) 0.0343(3) Uani 1 1 d . . . . .
C14 C 0.76780(10) 0.35714(5) 0.67683(9) 0.0360(3) Uani 1 1 d . . . . .
C4 C 0.44514(10) 0.40630(5) 0.84720(9) 0.0332(3) Uani 1 1 d . . . . .
C5 C 0.40901(10) 0.35474(5) 0.83595(9) 0.0333(3) Uani 1 1 d . . . . .
C7 C 0.54216(10) 0.36191(5) 0.77201(9) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.41187(10) 0.45414(5) 0.88574(9) 0.0328(3) Uani 1 1 d . . . . .
C6 C 0.47106(10) 0.32660(5) 0.78884(9) 0.0338(3) Uani 1 1 d . . . . .
C13 C 0.72553(10) 0.36888(5) 0.75064(9) 0.0363(3) Uani 1 1 d . . . . .
C10 C 0.46635(11) 0.26860(5) 0.76617(10) 0.0383(3) Uani 1 1 d . . . . .
H10A H 0.465958 0.264238 0.701521 0.046 Uiso 1 1 calc R U . . .
H10B H 0.401742 0.253843 0.774534 0.046 Uiso 1 1 calc R U . . .
N00G N 0.66857(19) 0.500000 0.75324(17) 0.0608(6) Uani 1 2 d S T P . .
C20 C 0.68209(11) 0.32102(6) 0.51494(9) 0.0374(3) Uani 1 1 d . . . . .
C1 C 0.32821(16) 0.500000 0.98362(14) 0.0404(4) Uani 1 2 d S T P . .
H1 H 0.290368 0.500000 1.028199 0.049 Uiso 1 2 calc R U P . .
C2 C 0.35584(11) 0.45276(6) 0.95105(9) 0.0380(3) Uani 1 1 d . . . . .
H2 H 0.337121 0.420067 0.972646 0.046 Uiso 1 1 calc R U . . .
C8 C 0.31996(11) 0.33182(6) 0.86475(10) 0.0400(3) Uani 1 1 d . . . . .
H8A H 0.284812 0.306038 0.818461 0.048 Uiso 1 1 calc R U . . .
H8B H 0.270980 0.360421 0.867116 0.048 Uiso 1 1 calc R U . . .
C18 C 0.87573(11) 0.36832(6) 0.67356(11) 0.0437(3) Uani 1 1 d . . . . .
H18A H 0.899351 0.339832 0.639394 0.052 Uiso 1 1 calc R U . . .
H18B H 0.920328 0.368338 0.736129 0.052 Uiso 1 1 calc R U . . .
C21 C 0.77042(13) 0.30995(8) 0.40048(10) 0.0502(4) Uani 1 1 d . . . . .
H21A H 0.726702 0.335330 0.358554 0.060 Uiso 1 1 calc R U . . .
H21B H 0.743580 0.273921 0.384616 0.060 Uiso 1 1 calc R U . . .
C16 C 0.78217(12) 0.38892(6) 0.84253(10) 0.0447(4) Uani 1 1 d . . . . .
H16A H 0.732775 0.404678 0.872894 0.054 Uiso 1 1 calc R U . . .
H16B H 0.829915 0.417045 0.834782 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5623(2) 0.500000 0.58670(18) 0.0549(6) Uani 1 2 d S T P . .
C27 C 0.6237(2) 0.500000 0.6788(2) 0.0543(6) Uani 1 2 d S T P A .
C9 C 0.34998(14) 0.30466(7) 0.95645(12) 0.0522(4) Uani 1 1 d . . . . .
H9A H 0.397010 0.275614 0.954250 0.078 Uiso 1 1 calc R U . . .
H9B H 0.288800 0.290719 0.971356 0.078 Uiso 1 1 calc R U . . .
H9C H 0.383535 0.330087 1.002972 0.078 Uiso 1 1 calc R U . . .
C11 C 0.55528(13) 0.23773(6) 0.82445(12) 0.0498(4) Uani 1 1 d . . . . .
H11A H 0.619603 0.252860 0.818030 0.075 Uiso 1 1 calc R U . . .
H11B H 0.550575 0.200808 0.804765 0.075 Uiso 1 1 calc R U . . .
H11C H 0.553034 0.239602 0.888146 0.075 Uiso 1 1 calc R U . . .
C17 C 0.84206(15) 0.34571(8) 0.90305(12) 0.0616(5) Uani 1 1 d . . . . .
H17A H 0.895493 0.332252 0.876168 0.092 Uiso 1 1 calc R U . . .
H17B H 0.795787 0.316904 0.908520 0.092 Uiso 1 1 calc R U . . .
H17C H 0.873365 0.360224 0.963346 0.092 Uiso 1 1 calc R U . . .
C22 C 0.87885(15) 0.31385(11) 0.39408(14) 0.0740(6) Uani 1 1 d . . . . .
H22A H 0.882217 0.304842 0.332365 0.111 Uiso 1 1 calc R U . . .
H22B H 0.921478 0.289317 0.437319 0.111 Uiso 1 1 calc R U . . .
H22C H 0.903666 0.349945 0.408361 0.111 Uiso 1 1 calc R U . . .
C19 C 0.88568(16) 0.42102(8) 0.62892(17) 0.0717(6) Uani 1 1 d . . . . .
H19A H 0.842782 0.420913 0.566497 0.107 Uiso 1 1 calc R U . . .
H19B H 0.957022 0.426676 0.628304 0.107 Uiso 1 1 calc R U . . .
H19C H 0.863644 0.449424 0.663203 0.107 Uiso 1 1 calc R U . . .
C25 C 0.5670(4) 0.54148(15) 0.5331(3) 0.0666(10) Uani 0.5 1 d . . P A -1
H25 H 0.611389 0.569999 0.556605 0.080 Uiso 0.5 1 d R U P A -1
C26 C 0.5031(4) 0.54379(15) 0.4469(3) 0.0708(12) Uani 0.5 1 d . . P A -1
H26 H 0.505154 0.573330 0.409044 0.085 Uiso 0.5 1 d R U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C20 1.3363(17) . ?
O001 C21 1.4553(17) . ?
O002 C20 1.2179(17) . ?
N003 C3 1.3477(15) 6_565 ?
N003 C3 1.3477(15) . ?
N004 H004 0.8800 . ?
N004 C15 1.3781(17) . ?
N004 C12 1.3665(17) . ?
N005 H005 0.8800 . ?
N005 C4 1.3725(17) . ?
N005 C7 1.3720(17) . ?
C15 C14 1.3900(19) . ?
C15 C20 1.4532(19) . ?
C12 C7 1.4615(19) . ?
C12 C13 1.3930(19) . ?
C14 C13 1.4180(19) . ?
C14 C18 1.5034(19) . ?
C4 C5 1.3910(19) . ?
C4 C3 1.4678(18) . ?
C5 C6 1.4282(19) . ?
C5 C8 1.5025(18) . ?
C7 C6 1.3864(19) . ?
C3 C2 1.3980(18) . ?
C6 C10 1.5081(19) . ?
C13 C16 1.503(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(2) . ?
N00G C27 1.142(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.3841(17) 6_565 ?
C1 C2 1.3840(17) . ?
C2 H2 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(2) . ?
C24 C27 1.437(4) . ?
C24 C25 1.343(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25 0.9499 . ?
C25 C26 1.379(6) . ?
C26 H26 0.9498 . ?

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
C20 O001 C21 116.21(12) . . ?
C3 N003 C3 119.23(15) . 6_565 ?
C15 N004 H004 125.3 . . ?
C12 N004 H004 125.3 . . ?
C12 N004 C15 109.33(11) . . ?
C4 N005 H005 124.8 . . ?
C7 N005 H005 124.8 . . ?
C7 N005 C4 110.39(11) . . ?
N004 C15 C14 108.32(11) . . ?
N004 C15 C20 118.30(12) . . ?
C14 C15 C20 133.21(13) . . ?
N004 C12 C7 121.28(12) . . ?
N004 C12 C13 108.03(12) . . ?
C13 C12 C7 130.63(12) . . ?
C15 C14 C13 106.77(12) . . ?
C15 C14 C18 127.64(13) . . ?
C13 C14 C18 125.49(13) . . ?
N005 C4 C5 107.39(11) . . ?
N005 C4 C3 118.78(11) . . ?
C5 C4 C3 133.74(12) . . ?
C4 C5 C6 107.30(11) . . ?
C4 C5 C8 127.68(13) . . ?
C6 C5 C8 125.01(12) . . ?
N005 C7 C12 120.90(12) . . ?
N005 C7 C6 107.65(11) . . ?
C6 C7 C12 131.44(12) . . ?
N003 C3 C4 115.34(11) . . ?
N003 C3 C2 121.81(12) . . ?
C2 C3 C4 122.85(12) . . ?
C5 C6 C10 127.32(12) . . ?
C7 C6 C5 107.27(12) . . ?
C7 C6 C10 125.30(12) . . ?
C12 C13 C14 107.54(12) . . ?
C12 C13 C16 125.78(13) . . ?
C14 C13 C16 126.59(13) . . ?
C6 C10 H10A 109.0 . . ?
C6 C10 H10B 109.0 . . ?
C6 C10 C11 112.81(12) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
O001 C20 C15 112.89(12) . . ?
O002 C20 O001 122.99(13) . . ?
O002 C20 C15 124.12(13) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 H1 120.1 6_565 . ?
C2 C1 C2 119.82(17) . 6_565 ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.66(13) . . ?
C1 C2 H2 120.7 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C5 C8 C9 113.46(13) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
C14 C18 C19 112.24(14) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
O001 C21 H21A 110.5 . . ?
O001 C21 H21B 110.5 . . ?
O001 C21 C22 106.25(14) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
C13 C16 C17 112.75(14) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C25 C24 C27 119.2(2) . . ?
N00G C27 C24 177.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.2 . . ?

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
N003 C3 C2 C1 0.6(2) . . . . ?
N004 C15 C14 C13 -0.01(16) . . . . ?
N004 C15 C14 C18 -176.44(13) . . . . ?
N004 C15 C20 O001 -178.55(12) . . . . ?
N004 C15 C20 O002 1.5(2) . . . . ?
N004 C12 C7 N005 -125.63(14) . . . . ?
N004 C12 C7 C6 53.0(2) . . . . ?
N004 C12 C13 C14 0.66(16) . . . . ?
N004 C12 C13 C16 -176.06(13) . . . . ?
N005 C4 C5 C6 0.38(15) . . . . ?
N005 C4 C5 C8 -178.13(13) . . . . ?
N005 C4 C3 N003 20.52(19) . . . . ?
N005 C4 C3 C2 -158.68(13) . . . . ?
N005 C7 C6 C5 0.66(15) . . . . ?
N005 C7 C6 C10 -175.77(12) . . . . ?
C15 N004 C12 C7 176.89(12) . . . . ?
C15 N004 C12 C13 -0.67(15) . . . . ?
C15 C14 C13 C12 -0.40(16) . . . . ?
C15 C14 C13 C16 176.28(14) . . . . ?
C15 C14 C18 C19 82.0(2) . . . . ?
C12 N004 C15 C14 0.42(15) . . . . ?
C12 N004 C15 C20 -175.45(12) . . . . ?
C12 C7 C6 C5 -178.14(14) . . . . ?
C12 C7 C6 C10 5.4(2) . . . . ?
C12 C13 C16 C17 98.75(18) . . . . ?
C14 C15 C20 O001 6.8(2) . . . . ?
C14 C15 C20 O002 -173.14(16) . . . . ?
C14 C13 C16 C17 -77.4(2) . . . . ?
C4 N005 C7 C12 178.52(12) . . . . ?
C4 N005 C7 C6 -0.44(15) . . . . ?
C4 C5 C6 C7 -0.64(15) . . . . ?
C4 C5 C6 C10 175.70(13) . . . . ?
C4 C5 C8 C9 -95.26(18) . . . . ?
C4 C3 C2 C1 179.78(15) . . . . ?
C5 C4 C3 N003 -155.52(16) . . . . ?
C5 C4 C3 C2 25.3(2) . . . . ?
C5 C6 C10 C11 -106.62(17) . . . . ?
C7 N005 C4 C5 0.03(15) . . . . ?
C7 N005 C4 C3 -176.97(12) . . . . ?
C7 C12 C13 C14 -176.60(13) . . . . ?
C7 C12 C13 C16 6.7(2) . . . . ?
C7 C6 C10 C11 69.09(18) . . . . ?
C3 N003 C3 C4 179.29(10) 6_565 . . . ?
C3 N003 C3 C2 -1.5(3) 6_565 . . . ?
C3 C4 C5 C6 176.73(14) . . . . ?
C3 C4 C5 C8 -1.8(3) . . . . ?
C6 C5 C8 C9 86.49(17) . . . . ?
C13 C12 C7 N005 51.3(2) . . . . ?
C13 C12 C7 C6 -130.01(17) . . . . ?
C13 C14 C18 C19 -93.85(19) . . . . ?
C20 O001 C21 C22 -179.96(15) . . . . ?
C20 C15 C14 C13 175.01(15) . . . . ?
C20 C15 C14 C18 -1.4(3) . . . . ?
C2 C1 C2 C3 0.3(3) 6_565 . . . ?
C8 C5 C6 C7 177.91(13) . . . . ?
C8 C5 C6 C10 -5.7(2) . . . . ?
C18 C14 C13 C12 176.13(13) . . . . ?
C18 C14 C13 C16 -7.2(2) . . . . ?
C21 O001 C20 O002 3.4(2) . . . . ?
C21 O001 C20 C15 -176.61(13) . . . . ?
C27 C24 C25 C26 -175.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210923e_0m
_database_code_depnum_ccdc_archive 'CCDC 2419263'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N5 O4, C4 H3 O'
_chemical_formula_sum            'C47 H60 N5 O5'
_chemical_formula_weight         775.00
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8152(5)
_cell_length_b                   14.8332(6)
_cell_length_c                   14.9878(6)
_cell_angle_alpha                96.2640(10)
_cell_angle_beta                 111.7590(10)
_cell_angle_gamma                113.2860(10)
_cell_volume                     2318.80(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.84
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.043
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7289
_reflns_number_total             9436
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C5(H5A,H5B), C7(H7A,H7B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5), C44(H44), 
 C46(H46), C47(H47) 
2.c Idealised Me refined as rotating group: 
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B, 
 H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88161(16) 0.77943(13) 0.74370(14) 0.0376(4) Uani 1 1 d . . . . .
C2 C 0.82794(16) 0.75591(13) 0.81052(14) 0.0367(4) Uani 1 1 d . . . . .
C3 C 0.70619(15) 0.74764(12) 0.76520(13) 0.0329(4) Uani 1 1 d . . . . .
C4 C 0.79080(16) 0.78254(13) 0.65874(14) 0.0365(4) Uani 1 1 d . . . . .
C5 C 0.89105(19) 0.74786(16) 0.91358(16) 0.0489(5) Uani 1 1 d . . . . .
H5A H 0.826632 0.693373 0.925507 0.059 Uiso 1 1 calc R U . . .
H5B H 0.956473 0.727041 0.916591 0.059 Uiso 1 1 calc R U . . .
C6 C 0.9525(3) 0.8461(2) 0.9952(2) 0.0817(8) Uani 1 1 d . . . . .
H6A H 1.021190 0.899055 0.987053 0.123 Uiso 1 1 calc R U . . .
H6B H 0.987804 0.835265 1.060854 0.123 Uiso 1 1 calc R U . . .
H6C H 0.888935 0.868482 0.991309 0.123 Uiso 1 1 calc R U . . .
C7 C 1.01330(18) 0.79668(17) 0.76271(17) 0.0495(5) Uani 1 1 d . . . . .
H7A H 1.048231 0.849565 0.732066 0.059 Uiso 1 1 calc R U . . .
H7B H 1.069551 0.823568 0.836201 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0151(2) 0.7003(2) 0.7207(2) 0.0725(7) Uani 1 1 d . . . . .
H8A H 0.956513 0.671368 0.648497 0.109 Uiso 1 1 calc R U . . .
H8B H 0.988341 0.649864 0.755308 0.109 Uiso 1 1 calc R U . . .
H8C H 1.101592 0.717183 0.731024 0.109 Uiso 1 1 calc R U . . .
C9 C 0.78422(18) 0.79640(15) 0.56356(15) 0.0420(4) Uani 1 1 d . . . . .
C10 C 0.8891(3) 0.8202(3) 0.4587(2) 0.0857(10) Uani 1 1 d . . . . .
H10A H 0.809217 0.819824 0.414308 0.103 Uiso 1 1 calc R U . . .
H10B H 0.961416 0.886521 0.470254 0.103 Uiso 1 1 calc R U . . .
C11 C 0.8990(6) 0.7390(4) 0.4112(3) 0.151(2) Uani 1 1 d . . . . .
H11A H 0.827288 0.673306 0.399680 0.227 Uiso 1 1 calc R U . . .
H11B H 0.979231 0.740571 0.454268 0.227 Uiso 1 1 calc R U . . .
H11C H 0.897244 0.746404 0.346591 0.227 Uiso 1 1 calc R U . . .
C12 C 0.60865(15) 0.72500(12) 0.80015(13) 0.0329(4) Uani 1 1 d . . . . .
C13 C 0.54460(16) 0.77859(12) 0.81153(14) 0.0344(4) Uani 1 1 d . . . . .
C14 C 0.45567(16) 0.71940(12) 0.84429(13) 0.0346(4) Uani 1 1 d . . . . .
C15 C 0.46986(15) 0.63223(12) 0.85357(13) 0.0325(4) Uani 1 1 d . . . . .
C16 C 0.56787(18) 0.88102(13) 0.79449(16) 0.0440(4) Uani 1 1 d . . . . .
H16A H 0.494689 0.892287 0.788468 0.053 Uiso 1 1 calc R U . . .
H16B H 0.572751 0.880127 0.730035 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6886(3) 0.96939(18) 0.8777(2) 0.0827(9) Uani 1 1 d . . . . .
H17A H 0.696411 1.034383 0.864383 0.124 Uiso 1 1 calc R U . . .
H17B H 0.762187 0.961581 0.880759 0.124 Uiso 1 1 calc R U . . .
H17C H 0.685643 0.969583 0.942170 0.124 Uiso 1 1 calc R U . . .
C18 C 0.35823(18) 0.74491(14) 0.85670(15) 0.0407(4) Uani 1 1 d . . . . .
H18A H 0.324142 0.771663 0.801185 0.049 Uiso 1 1 calc R U . . .
H18B H 0.286571 0.680632 0.849911 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4069(2) 0.82230(19) 0.95520(18) 0.0600(6) Uani 1 1 d . . . . .
H19A H 0.337494 0.833996 0.956872 0.090 Uiso 1 1 calc R U . . .
H19B H 0.476065 0.887221 0.961938 0.090 Uiso 1 1 calc R U . . .
H19C H 0.438949 0.796031 1.010899 0.090 Uiso 1 1 calc R U . . .
C20 C 0.40357(15) 0.53993(12) 0.87749(13) 0.0319(4) Uani 1 1 d . . . . .
C21 C 0.33596(16) 0.53562(13) 0.93301(14) 0.0369(4) Uani 1 1 d . . . . .
H21 H 0.330397 0.594386 0.957958 0.044 Uiso 1 1 calc R U . . .
C22 C 0.27744(17) 0.44393(14) 0.95074(15) 0.0404(4) Uani 1 1 d . . . . .
H22 H 0.229735 0.438933 0.987369 0.049 Uiso 1 1 calc R U . . .
C23 C 0.28778(17) 0.35916(13) 0.91551(14) 0.0379(4) Uani 1 1 d . . . . .
H23 H 0.246761 0.295527 0.926664 0.045 Uiso 1 1 calc R U . . .
C24 C 0.36002(15) 0.36957(12) 0.86316(13) 0.0316(3) Uani 1 1 d . . . . .
C25 C 0.38633(15) 0.28902(12) 0.82673(13) 0.0329(4) Uani 1 1 d . . . . .
C26 C 0.34897(16) 0.18690(13) 0.82516(14) 0.0361(4) Uani 1 1 d . . . . .
C27 C 0.41501(17) 0.15289(13) 0.78260(14) 0.0373(4) Uani 1 1 d . . . . .
C28 C 0.49037(16) 0.23478(12) 0.76077(13) 0.0330(4) Uani 1 1 d . . . . .
C29 C 0.25837(19) 0.12189(14) 0.86124(17) 0.0465(5) Uani 1 1 d . . . . .
H29A H 0.279432 0.162165 0.928289 0.056 Uiso 1 1 calc R U . . .
H29B H 0.271051 0.061062 0.869296 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1187(2) 0.08535(17) 0.79089(19) 0.0593(6) Uani 1 1 d . . . . .
H30A H 0.098183 0.048956 0.723186 0.089 Uiso 1 1 calc R U . . .
H30B H 0.103074 0.144783 0.788417 0.089 Uiso 1 1 calc R U . . .
H30C H 0.065051 0.038782 0.815784 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4061(2) 0.04797(14) 0.76371(18) 0.0502(5) Uani 1 1 d . . . . .
H31A H 0.420423 0.027970 0.826387 0.060 Uiso 1 1 calc R U . . .
H31B H 0.474436 0.050952 0.746209 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2770(3) -0.03447(17) 0.6788(2) 0.0801(8) Uani 1 1 d . . . . .
H32A H 0.261005 -0.014237 0.616981 0.120 Uiso 1 1 calc R U . . .
H32B H 0.209397 -0.041488 0.697879 0.120 Uiso 1 1 calc R U . . .
H32C H 0.277982 -0.100383 0.667450 0.120 Uiso 1 1 calc R U . . .
C33 C 0.58366(16) 0.24843(12) 0.72214(13) 0.0331(4) Uani 1 1 d . . . . .
C34 C 0.70929(16) 0.26618(12) 0.77245(13) 0.0341(4) Uani 1 1 d . . . . .
C35 C 0.76411(16) 0.28846(13) 0.70602(14) 0.0360(4) Uani 1 1 d . . . . .
C36 C 0.67004(16) 0.28199(13) 0.61691(14) 0.0356(4) Uani 1 1 d . . . . .
C37 C 0.77206(18) 0.26537(15) 0.87841(14) 0.0434(4) Uani 1 1 d . . . . .
H37A H 0.825043 0.230859 0.881900 0.052 Uiso 1 1 calc R U . . .
H37B H 0.705284 0.224174 0.896810 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8541(3) 0.36997(19) 0.95404(18) 0.0677(6) Uani 1 1 d . . . . .
H38A H 0.926209 0.408870 0.941052 0.101 Uiso 1 1 calc R U . . .
H38B H 0.886084 0.363104 1.021946 0.101 Uiso 1 1 calc R U . . .
H38C H 0.803855 0.406418 0.948650 0.101 Uiso 1 1 calc R U . . .
C39 C 0.90008(17) 0.31650(15) 0.72901(16) 0.0446(4) Uani 1 1 d . . . . .
H39A H 0.900481 0.277976 0.670981 0.053 Uiso 1 1 calc R U . . .
H39B H 0.937483 0.295148 0.788058 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9828(2) 0.43123(18) 0.75073(19) 0.0588(6) Uani 1 1 d . . . . .
H40A H 0.947335 0.452682 0.692059 0.088 Uiso 1 1 calc R U . . .
H40B H 1.069645 0.444992 0.764870 0.088 Uiso 1 1 calc R U . . .
H40C H 0.984744 0.469801 0.809241 0.088 Uiso 1 1 calc R U . . .
C41 C 0.66384(17) 0.29084(14) 0.52025(14) 0.0384(4) Uani 1 1 d . . . . .
C42 C 0.7790(2) 0.32764(17) 0.42385(16) 0.0511(5) Uani 1 1 d . . . . .
H42A H 0.697138 0.274215 0.367627 0.061 Uiso 1 1 calc R U . . .
H42B H 0.847890 0.314886 0.420565 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8001(3) 0.4305(2) 0.4118(2) 0.0755(7) Uani 1 1 d . . . . .
H43A H 0.817902 0.437939 0.354013 0.113 Uiso 1 1 calc R U . . .
H43B H 0.872768 0.484069 0.472872 0.113 Uiso 1 1 calc R U . . .
H43C H 0.723683 0.437539 0.400462 0.113 Uiso 1 1 calc R U . . .
N1 N 0.68538(13) 0.76339(10) 0.67414(11) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.615068 0.761659 0.631250 0.041 Uiso 1 1 calc R U . . .
N2 N 0.56226(13) 0.63736(10) 0.82601(11) 0.0321(3) Uani 1 1 d . . . . .
H2 H 0.588138 0.590601 0.825093 0.038 Uiso 1 1 calc R U . . .
N3 N 0.41548(13) 0.45837(10) 0.84391(11) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.47044(13) 0.31538(10) 0.78699(11) 0.0341(3) Uani 1 1 d . . . . .
H4 H 0.506909 0.376178 0.779307 0.041 Uiso 1 1 calc R U . . .
N5 N 0.56096(13) 0.25737(11) 0.62853(11) 0.0350(3) Uani 1 1 d . . . . .
H5 H 0.488119 0.248826 0.582392 0.042 Uiso 1 1 calc R U . . .
O1 O 0.69303(13) 0.79437(13) 0.49683(11) 0.0575(4) Uani 1 1 d . . . . .
O2 O 0.88949(16) 0.81093(16) 0.55453(13) 0.0691(5) Uani 1 1 d . . . . .
O3 O 0.56802(13) 0.27385(13) 0.44692(11) 0.0546(4) Uani 1 1 d . . . . .
O4 O 0.77642(12) 0.31947(11) 0.51849(10) 0.0492(3) Uani 1 1 d . . . . .
C44 C 0.3766(2) 0.47457(15) 0.48140(18) 0.0519(5) Uani 1 1 d . . . . .
H44 H 0.291402 0.457183 0.468053 0.062 Uiso 1 1 calc R U . . .
C45 C 0.41572(18) 0.49726(13) 0.40772(17) 0.0467(5) Uani 1 1 d . . . . .
C46 C 0.54100(19) 0.52309(15) 0.42706(18) 0.0519(5) Uani 1 1 d . . . . .
H46 H 0.568814 0.538849 0.377467 0.062 Uiso 1 1 calc R U . . .
C47 C 0.32379(19) 0.49312(14) 0.30996(18) 0.0493(5) Uani 1 1 d . . . . .
H47 H 0.241714 0.479720 0.302680 0.059 Uiso 1 1 calc R U . . .
O5 O 0.34412(13) 0.50535(10) 0.23825(12) 0.0515(4) 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 1.413(2) . ?
C1 C4 1.391(3) . ?
C1 C7 1.510(2) . ?
C2 C3 1.398(2) . ?
C2 C5 1.498(3) . ?
C3 C12 1.463(2) . ?
C3 N1 1.355(2) . ?
C4 C9 1.440(3) . ?
C4 N1 1.379(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.493(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.211(2) . ?
C9 O2 1.340(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.405(5) . ?
C10 O2 1.456(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(2) . ?
C12 N2 1.365(2) . ?
C13 C14 1.424(2) . ?
C13 C16 1.498(2) . ?
C14 C15 1.389(2) . ?
C14 C18 1.506(2) . ?
C15 C20 1.462(2) . ?
C15 N2 1.3700(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.509(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.506(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(2) . ?
C20 N3 1.345(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(2) . ?
C24 C25 1.467(2) . ?
C24 N3 1.348(2) . ?
C25 C26 1.391(2) . ?
C25 N4 1.365(2) . ?
C26 C27 1.430(2) . ?
C26 C29 1.505(2) . ?
C27 C28 1.382(2) . ?
C27 C31 1.501(2) . ?
C28 C33 1.467(2) . ?
C28 N4 1.365(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.534(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(2) . ?
C33 N5 1.356(2) . ?
C34 C35 1.415(2) . ?
C34 C37 1.495(3) . ?
C35 C36 1.390(2) . ?
C35 C39 1.510(2) . ?
C36 C41 1.445(3) . ?
C36 N5 1.381(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.497(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.214(2) . ?
C41 O4 1.345(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.485(3) . ?
C42 O4 1.448(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C44 H44 0.9500 . ?
C44 C45 1.394(3) . ?
C44 C46 1.373(3) 2_666 ?
C45 C46 1.397(3) . ?
C45 C47 1.477(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 O5 1.212(2) . ?

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 C7 125.32(17) . . ?
C4 C1 C2 107.33(14) . . ?
C4 C1 C7 127.35(16) . . ?
C1 C2 C5 127.11(16) . . ?
C3 C2 C1 107.09(15) . . ?
C3 C2 C5 125.68(16) . . ?
C2 C3 C12 130.83(16) . . ?
N1 C3 C2 108.08(14) . . ?
N1 C3 C12 121.08(14) . . ?
C1 C4 C9 134.39(15) . . ?
N1 C4 C1 107.62(15) . . ?
N1 C4 C9 117.93(15) . . ?
C2 C5 H5A 109.0 . . ?
C2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C2 113.07(19) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C1 113.20(17) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C4 124.27(16) . . ?
O1 C9 O2 122.31(17) . . ?
O2 C9 C4 113.42(16) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 O2 111.0(3) . . ?
O2 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C3 130.98(15) . . ?
N2 C12 C3 121.54(13) . . ?
N2 C12 C13 107.46(13) . . ?
C12 C13 C14 107.36(14) . . ?
C12 C13 C16 125.80(15) . . ?
C14 C13 C16 126.83(15) . . ?
C13 C14 C18 124.75(15) . . ?
C15 C14 C13 107.20(14) . . ?
C15 C14 C18 127.84(15) . . ?
C14 C15 C20 134.38(14) . . ?
N2 C15 C14 107.31(14) . . ?
N2 C15 C20 118.11(13) . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
C13 C16 C17 113.14(18) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 108.5 . . ?
C14 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C14 115.02(17) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.79(14) . . ?
N3 C20 C15 114.50(13) . . ?
N3 C20 C21 121.69(15) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.36(15) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.43(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.30(15) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C25 124.68(14) . . ?
N3 C24 C23 121.58(14) . . ?
N3 C24 C25 113.72(13) . . ?
C26 C25 C24 135.28(15) . . ?
N4 C25 C24 117.25(14) . . ?
N4 C25 C26 107.43(14) . . ?
C25 C26 C27 106.74(14) . . ?
C25 C26 C29 128.36(15) . . ?
C27 C26 C29 124.90(15) . . ?
C26 C27 C31 127.42(15) . . ?
C28 C27 C26 107.58(14) . . ?
C28 C27 C31 124.99(16) . . ?
C27 C28 C33 132.70(15) . . ?
N4 C28 C27 107.35(14) . . ?
N4 C28 C33 119.88(14) . . ?
C26 C29 H29A 108.8 . . ?
C26 C29 H29B 108.8 . . ?
C26 C29 C30 113.82(17) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.0 . . ?
C27 C31 H31B 109.0 . . ?
C27 C31 C32 112.95(18) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 129.34(16) . . ?
N5 C33 C28 121.87(15) . . ?
N5 C33 C34 108.39(14) . . ?
C33 C34 C35 107.16(15) . . ?
C33 C34 C37 124.96(15) . . ?
C35 C34 C37 127.84(15) . . ?
C34 C35 C39 126.22(17) . . ?
C36 C35 C34 107.02(14) . . ?
C36 C35 C39 126.74(16) . . ?
C35 C36 C41 133.99(15) . . ?
N5 C36 C35 108.04(15) . . ?
N5 C36 C41 117.90(15) . . ?
C34 C37 H37A 108.7 . . ?
C34 C37 H37B 108.7 . . ?
C34 C37 C38 114.13(17) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.0 . . ?
C35 C39 H39B 109.0 . . ?
C35 C39 C40 112.94(16) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 124.64(16) . . ?
O3 C41 O4 122.36(17) . . ?
O4 C41 C36 113.00(15) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
O4 C42 H42A 109.2 . . ?
O4 C42 H42B 109.2 . . ?
O4 C42 C43 111.87(18) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C3 N1 C4 109.86(14) . . ?
C3 N1 H1 125.1 . . ?
C4 N1 H1 125.1 . . ?
C12 N2 C15 110.65(12) . . ?
C12 N2 H2 124.7 . . ?
C15 N2 H2 124.7 . . ?
C20 N3 C24 119.60(13) . . ?
C25 N4 H4 124.6 . . ?
C28 N4 C25 110.90(13) . . ?
C28 N4 H4 124.6 . . ?
C33 N5 C36 109.37(14) . . ?
C33 N5 H5 125.3 . . ?
C36 N5 H5 125.3 . . ?
C9 O2 C10 117.39(18) . . ?
C41 O4 C42 117.09(15) . . ?
C45 C44 H44 119.4 . . ?
C46 C44 H44 119.4 2_666 . ?
C46 C44 C45 121.16(18) 2_666 . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 C47 119.44(18) . . ?
C46 C45 C47 120.92(19) . . ?
C44 C46 C45 119.2(2) 2_666 . ?
C44 C46 H46 120.4 2_666 . ?
C45 C46 H46 120.4 . . ?
C45 C47 H47 117.2 . . ?
O5 C47 C45 125.57(18) . . ?
O5 C47 H47 117.2 . . ?

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 H1 O3 0.88 2.00 2.8526(19) 162.4 2_666 yes
N4 H4 O5 0.88 2.15 2.9584(19) 152.4 2_666 yes
N5 H5 O1 0.88 1.96 2.809(2) 163.0 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C12 -179.80(17) . . . . ?
C1 C2 C3 N1 1.11(19) . . . . ?
C1 C2 C5 C6 93.3(3) . . . . ?
C1 C4 C9 O1 178.3(2) . . . . ?
C1 C4 C9 O2 -1.0(3) . . . . ?
C1 C4 N1 C3 -0.45(19) . . . . ?
C2 C1 C4 C9 -175.9(2) . . . . ?
C2 C1 C4 N1 1.12(19) . . . . ?
C2 C1 C7 C8 93.0(2) . . . . ?
C2 C3 C12 C13 125.2(2) . . . . ?
C2 C3 C12 N2 -56.7(3) . . . . ?
C2 C3 N1 C4 -0.42(19) . . . . ?
C3 C2 C5 C6 -82.4(3) . . . . ?
C3 C12 C13 C14 177.60(18) . . . . ?
C3 C12 C13 C16 -3.7(3) . . . . ?
C3 C12 N2 C15 -178.36(16) . . . . ?
C4 C1 C2 C3 -1.4(2) . . . . ?
C4 C1 C2 C5 -177.70(17) . . . . ?
C4 C1 C7 C8 -86.4(2) . . . . ?
C4 C9 O2 C10 176.8(2) . . . . ?
C5 C2 C3 C12 -3.4(3) . . . . ?
C5 C2 C3 N1 177.51(16) . . . . ?
C7 C1 C2 C3 179.13(17) . . . . ?
C7 C1 C2 C5 2.8(3) . . . . ?
C7 C1 C4 C9 3.6(3) . . . . ?
C7 C1 C4 N1 -179.39(17) . . . . ?
C9 C4 N1 C3 177.11(15) . . . . ?
C11 C10 O2 C9 -116.2(4) . . . . ?
C12 C3 N1 C4 -179.62(15) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C12 C13 C14 C18 -174.14(17) . . . . ?
C12 C13 C16 C17 -74.8(3) . . . . ?
C13 C12 N2 C15 0.2(2) . . . . ?
C13 C14 C15 C20 -175.53(19) . . . . ?
C13 C14 C15 N2 -0.9(2) . . . . ?
C13 C14 C18 C19 -83.3(2) . . . . ?
C14 C13 C16 C17 103.6(2) . . . . ?
C14 C15 C20 C21 -24.9(3) . . . . ?
C14 C15 C20 N3 156.87(19) . . . . ?
C14 C15 N2 C12 0.5(2) . . . . ?
C15 C14 C18 C19 102.6(2) . . . . ?
C15 C20 C21 C22 -179.94(17) . . . . ?
C15 C20 N3 C24 178.89(15) . . . . ?
C16 C13 C14 C15 -177.69(18) . . . . ?
C16 C13 C14 C18 7.2(3) . . . . ?
C18 C14 C15 C20 -0.6(3) . . . . ?
C18 C14 C15 N2 174.04(17) . . . . ?
C20 C15 N2 C12 176.13(15) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C20 N3 C24 0.6(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 176.06(17) . . . . ?
C22 C23 C24 N3 -2.1(3) . . . . ?
C23 C24 C25 C26 4.3(3) . . . . ?
C23 C24 C25 N4 -172.75(17) . . . . ?
C23 C24 N3 C20 1.4(2) . . . . ?
C24 C25 C26 C27 -177.13(19) . . . . ?
C24 C25 C26 C29 2.3(3) . . . . ?
C24 C25 N4 C28 177.08(15) . . . . ?
C25 C24 N3 C20 -176.99(15) . . . . ?
C25 C26 C27 C28 0.5(2) . . . . ?
C25 C26 C27 C31 -179.31(19) . . . . ?
C25 C26 C29 C30 75.5(3) . . . . ?
C26 C25 N4 C28 -0.7(2) . . . . ?
C26 C27 C28 C33 175.92(19) . . . . ?
C26 C27 C28 N4 -1.0(2) . . . . ?
C26 C27 C31 C32 69.6(3) . . . . ?
C27 C26 C29 C30 -105.2(2) . . . . ?
C27 C28 C33 C34 -77.3(3) . . . . ?
C27 C28 C33 N5 110.8(2) . . . . ?
C27 C28 N4 C25 1.1(2) . . . . ?
C28 C27 C31 C32 -110.2(2) . . . . ?
C28 C33 C34 C35 -171.69(16) . . . . ?
C28 C33 C34 C37 6.0(3) . . . . ?
C28 C33 N5 C36 172.64(14) . . . . ?
C29 C26 C27 C28 -178.89(18) . . . . ?
C29 C26 C27 C31 1.3(3) . . . . ?
C31 C27 C28 C33 -4.2(3) . . . . ?
C31 C27 C28 N4 178.88(18) . . . . ?
C33 C28 N4 C25 -176.29(16) . . . . ?
C33 C34 C35 C36 -0.96(18) . . . . ?
C33 C34 C35 C39 177.65(16) . . . . ?
C33 C34 C37 C38 -98.8(2) . . . . ?
C34 C33 N5 C36 -0.76(18) . . . . ?
C34 C35 C36 C41 -176.27(18) . . . . ?
C34 C35 C36 N5 0.51(18) . . . . ?
C34 C35 C39 C40 -102.8(2) . . . . ?
C35 C34 C37 C38 78.4(2) . . . . ?
C35 C36 C41 O3 173.21(19) . . . . ?
C35 C36 C41 O4 -6.2(3) . . . . ?
C35 C36 N5 C33 0.15(18) . . . . ?
C36 C35 C39 C40 75.5(2) . . . . ?
C36 C41 O4 C42 178.32(16) . . . . ?
C37 C34 C35 C36 -178.57(16) . . . . ?
C37 C34 C35 C39 0.0(3) . . . . ?
C39 C35 C36 C41 5.1(3) . . . . ?
C39 C35 C36 N5 -178.09(16) . . . . ?
C41 C36 N5 C33 177.53(15) . . . . ?
C43 C42 O4 C41 86.6(2) . . . . ?
N1 C3 C12 C13 -55.8(3) . . . . ?
N1 C3 C12 N2 122.34(18) . . . . ?
N1 C4 C9 O1 1.5(3) . . . . ?
N1 C4 C9 O2 -177.76(16) . . . . ?
N2 C12 C13 C14 -0.7(2) . . . . ?
N2 C12 C13 C16 178.00(17) . . . . ?
N2 C15 C20 C21 160.91(16) . . . . ?
N2 C15 C20 N3 -17.3(2) . . . . ?
N3 C20 C21 C22 -1.9(3) . . . . ?
N3 C24 C25 C26 -177.38(19) . . . . ?
N3 C24 C25 N4 5.6(2) . . . . ?
N4 C25 C26 C27 0.1(2) . . . . ?
N4 C25 C26 C29 179.50(18) . . . . ?
N4 C28 C33 C34 99.2(2) . . . . ?
N4 C28 C33 N5 -72.7(2) . . . . ?
N5 C33 C34 C35 1.06(18) . . . . ?
N5 C33 C34 C37 178.76(15) . . . . ?
N5 C36 C41 O3 -3.3(3) . . . . ?
N5 C36 C41 O4 177.23(15) . . . . ?
O1 C9 O2 C10 -2.5(3) . . . . ?
O3 C41 O4 C42 -1.1(3) . . . . ?
C44 C45 C46 C44 0.1(3) . . . 2_666 ?
C44 C45 C47 O5 -175.51(18) . . . . ?
C46 C44 C45 C46 -0.1(3) 2_666 . . . ?
C46 C44 C45 C47 179.55(17) 2_666 . . . ?
C46 C45 C47 O5 4.2(3) . . . . ?
C47 C45 C46 C44 -179.55(17) . . . 2_666 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 218.5 62.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210315e_0m
_database_code_depnum_ccdc_archive 'CCDC 2419262'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H57 N5 O4), 4(C H4 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H134 Cl4 N10 O12'
_chemical_formula_weight         1713.88
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1531(9)
_cell_length_b                   17.6198(11)
_cell_length_c                   19.7365(12)
_cell_angle_alpha                102.794(2)
_cell_angle_beta                 90.793(2)
_cell_angle_gamma                113.600(2)
_cell_volume                     4677.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.73
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62623
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.998
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19085
_reflns_number_total             20537
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         20537
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+5.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H) groups 
2. Restrained distances 
 C3A-C11A \\sim C3B-C11B 
 with sigma of 0.04 
 C1A-N1A \\sim C1B-N1B 
 with sigma of 0.02 
 C1A-C2A \\sim C1B-C2B 
 with sigma of 0.02 
 C1A-C5A \\sim C1B-C5A 
 with sigma of 0.02 
 C4A-N1A \\sim C4B-N1B 
 with sigma of 0.02 
 C10A-C11A \\sim C10B-C11B 
 with sigma of 0.02 
 C2A-C9A \\sim C2B-C9B 
 with sigma of 0.04 
 C12A-N1A \\sim C12A-N1B 
 with sigma of 0.04 
 C8A-C9A \\sim C8B-C9B 
 with sigma of 0.02 
 C2A-N1A \\sim C2B-N1B 
 with sigma of 0.04 
 C1A-C3A \\sim C1B-C3B 
 with sigma of 0.04 
 C1A-C4A \\sim C1B-C4B 
 with sigma of 0.04 
 C5A-N1A \\sim C5A-N1B 
 with sigma of 0.04 
 C3A-N1A \\sim C3B-N1B 
 with sigma of 0.04 
 C1A-C8A \\sim C1B-C8B 
 with sigma of 0.04 
 C5A-C1A \\sim C5A-C1B 
 with sigma of 0.005 
 C3A-C10A \\sim C3B-C10B 
 with sigma of 0.02 
 C2A-C8A \\sim C2B-C8B 
 with sigma of 0.02 
 C3A-C4A \\sim C3B-C4B 
 with sigma of 0.02 
 C2A-C3A \\sim C2B-C3B 
 with sigma of 0.02 
 C4A-C10A \\sim C4B-C10B 
 with sigma of 0.04 
 C4A-C12A \\sim C4B-C12A 
 with sigma of 0.02 
 C2A-C4A \\sim C2B-C4B 
 with sigma of 0.04 
 C2A-C5A \\sim C2B-C5A 
 with sigma of 0.04 
 C2A-C10A \\sim C2B-C10B 
 with sigma of 0.04 
 C3A-C8A \\sim C3B-C8B 
 with sigma of 0.04 
 C3A-C12A \\sim C3B-C12A 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(N1A) = Uanis(N1B) 
Uanis(C1A) = Uanis(C1B) 
4. Others 
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(N1B)=Sof(H1B)=Sof(C8B)=Sof(H8BA)= 
 Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10C)=Sof(H10D)= 
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1) 
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)= 
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)= 
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(N1A)=Sof(H1A)=FVAR(1) 
5.a Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B), C8(H8A,H8B), C10(H10E,H10F), C16(H16C,H16D), C18(H18C,H18D), 
 C29(H29C,H29D), C31(H31C,H31D), C37(H37C,H37D), C39(H39C,H39D), C42(H42C,H42D), 
  C6A(H6AA,H6AB), C8A(H8AA,H8AB), C10A(H10A,H10B), C16A(H16A,H16B), C18A(H18A, 
 H18B), C29A(H29A,H29B), C31A(H31A,H31B), C37A(H37A,H37B), C39A(H39A,H39B), 
 C42A(H42A,H42B), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C8B(H8BA,H8BB), C10B(H10C, 
 H10D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5), C21A(H21A), 
 C22A(H22A), C23A(H23A), N1A(H1A), N2A(H2A), N4A(H4A), N5A(H5A), N1B(H1B) 
5.c Tetrahedral OH refined with riding coordinates: 
 O1S(H1S), O4S(H4S) 
5.d Idealised Me refined as rotating group: 
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11G,H11H,H11I), C17(H17D,H17E,H17F), 
 C19(H19D,H19E,H19F), C30(H30D,H30E,H30F), C32(H32D,H32E,H32F), C38(H38D,H38E, 
 H38F), C40(H40D,H40E,H40F), C43(H43D,H43E,H43F), C7A(H7AA,H7AB,H7AC), C9A(H9AA, 
 H9AB,H9AC), C11A(H11A,H11B,H11C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), 
 C30A(H30A,H30B,H30C), C32A(H32A,H32B,H32C), C38A(H38A,H38B,H38C), C40A(H40A, 
 H40B,H40C), C43A(H43A,H43B,H43C), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC), 
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C9B(H9BA,H9BB,H9BC), C11B(H11D,H11E, 
 H11F) 
5.e Idealised tetrahedral OH refined as rotating group: 
 O2S(H2S), O3S(H3S) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70915(15) 0.52973(13) 0.34427(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.78963(15) 0.58856(13) 0.39107(11) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.87200(15) 0.57919(13) 0.36386(11) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.83917(14) 0.51559(13) 0.30180(10) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.60536(15) 0.50690(15) 0.34304(11) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.48097(17) 0.53848(19) 0.39810(13) 0.0397(6) Uani 1 1 d . . . . .
H6A H 0.446562 0.479003 0.402385 0.048 Uiso 1 1 calc R U . . .
H6B H 0.450838 0.544573 0.355961 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4764(2) 0.6009(2) 0.46258(16) 0.0511(7) Uani 1 1 d . . . . .
H7A H 0.509821 0.659340 0.457132 0.077 Uiso 1 1 calc R U . . .
H7B H 0.507916 0.595004 0.503582 0.077 Uiso 1 1 calc R U . . .
H7C H 0.408497 0.588997 0.468897 0.077 Uiso 1 1 calc R U . . .
C8 C 0.78983(18) 0.64888(15) 0.45816(12) 0.0346(5) Uani 1 1 d . . . . .
H8A H 0.749319 0.678670 0.449162 0.042 Uiso 1 1 calc R U . . .
H8B H 0.856859 0.692637 0.473789 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7522(2) 0.60498(19) 0.51668(12) 0.0417(6) Uani 1 1 d . . . . .
H9A H 0.685396 0.562191 0.501997 0.063 Uiso 1 1 calc R U . . .
H9B H 0.753693 0.647584 0.558646 0.063 Uiso 1 1 calc R U . . .
H9C H 0.793174 0.576893 0.527056 0.063 Uiso 1 1 calc R U . . .
C10 C 0.97486(16) 0.62207(15) 0.39866(12) 0.0311(4) Uani 1 1 d . . . . .
H10E H 0.987669 0.680363 0.426353 0.037 Uiso 1 1 calc R U . . .
H10F H 1.019938 0.627414 0.362374 0.037 Uiso 1 1 calc R U . . .
C11 C 0.99376(17) 0.57185(18) 0.44648(12) 0.0371(5) Uani 1 1 d . . . . .
H11G H 0.985182 0.515391 0.418687 0.056 Uiso 1 1 calc R U . . .
H11H H 0.948020 0.565097 0.481661 0.056 Uiso 1 1 calc R U . . .
H11I H 1.060215 0.602770 0.469860 0.056 Uiso 1 1 calc R U . . .
C12 C 0.89403(14) 0.48121(13) 0.25337(10) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.96500(14) 0.52128(13) 0.21353(10) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.99725(14) 0.45940(13) 0.17761(10) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.94494(13) 0.38358(13) 0.19666(10) 0.0211(4) Uani 1 1 d . . . . .
C16 C 0.99938(17) 0.61253(14) 0.20964(12) 0.0301(4) Uani 1 1 d . . . . .
H16C H 1.071142 0.639241 0.216136 0.036 Uiso 1 1 calc R U . . .
H16D H 0.976726 0.643570 0.248620 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9644(2) 0.62319(17) 0.14085(13) 0.0408(6) Uani 1 1 d . . . . .
H17D H 0.993867 0.599660 0.102591 0.061 Uiso 1 1 calc R U . . .
H17E H 0.983233 0.684047 0.143951 0.061 Uiso 1 1 calc R U . . .
H17F H 0.893669 0.592708 0.131876 0.061 Uiso 1 1 calc R U . . .
C18 C 1.07391(15) 0.47597(14) 0.12839(11) 0.0266(4) Uani 1 1 d . . . . .
H18C H 1.122778 0.456472 0.142204 0.032 Uiso 1 1 calc R U . . .
H18D H 1.107125 0.538320 0.133034 0.032 Uiso 1 1 calc R U . . .
C19 C 1.03367(16) 0.43106(15) 0.05166(11) 0.0300(4) Uani 1 1 d . . . . .
H19D H 1.087045 0.443270 0.022485 0.045 Uiso 1 1 calc R U . . .
H19E H 0.987418 0.451961 0.036888 0.045 Uiso 1 1 calc R U . . .
H19F H 1.000814 0.369233 0.046537 0.045 Uiso 1 1 calc R U . . .
C20 C 0.94656(13) 0.29894(13) 0.18078(10) 0.0205(4) Uani 1 1 d . . . . .
C21 C 1.01667(14) 0.27943(14) 0.14436(10) 0.0237(4) Uani 1 1 d . . . . .
H21 H 1.065668 0.321268 0.126525 0.028 Uiso 1 1 calc R U . . .
C22 C 1.01296(14) 0.19785(14) 0.13492(10) 0.0246(4) Uani 1 1 d . . . . .
H22 H 1.060518 0.183639 0.111240 0.029 Uiso 1 1 calc R U . . .
C23 C 0.94014(14) 0.13716(13) 0.15994(10) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.936358 0.080818 0.153272 0.028 Uiso 1 1 calc R U . . .
C24 C 0.87206(13) 0.16074(12) 0.19536(10) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.79339(14) 0.10258(13) 0.22564(10) 0.0218(4) Uani 1 1 d . . . . .
C26 C 0.74132(14) 0.01427(13) 0.20855(11) 0.0243(4) Uani 1 1 d . . . . .
C27 C 0.66908(14) -0.00467(13) 0.25530(11) 0.0239(4) Uani 1 1 d . . . . .
C28 C 0.67891(13) 0.07265(12) 0.29883(10) 0.0208(4) Uani 1 1 d . . . . .
C29 C 0.75247(15) -0.05061(14) 0.14946(11) 0.0281(4) Uani 1 1 d . . . . .
H29C H 0.786731 -0.021218 0.114082 0.034 Uiso 1 1 calc R U . . .
H29D H 0.687246 -0.092736 0.126889 0.034 Uiso 1 1 calc R U . . .
C30 C 0.80767(17) -0.09807(15) 0.17202(13) 0.0344(5) Uani 1 1 d . . . . .
H30D H 0.811682 -0.139399 0.131182 0.052 Uiso 1 1 calc R U . . .
H30E H 0.773710 -0.128276 0.206447 0.052 Uiso 1 1 calc R U . . .
H30F H 0.873204 -0.057121 0.192963 0.052 Uiso 1 1 calc R U . . .
C31 C 0.60153(15) -0.09181(13) 0.26198(11) 0.0268(4) Uani 1 1 d . . . . .
H31C H 0.594798 -0.134805 0.218073 0.032 Uiso 1 1 calc R U . . .
H31D H 0.536654 -0.092795 0.269470 0.032 Uiso 1 1 calc R U . . .
C32 C 0.63950(16) -0.11485(15) 0.32294(13) 0.0321(5) Uani 1 1 d . . . . .
H32D H 0.704517 -0.112234 0.316214 0.048 Uiso 1 1 calc R U . . .
H32E H 0.595922 -0.172828 0.325007 0.048 Uiso 1 1 calc R U . . .
H32F H 0.642448 -0.074281 0.366758 0.048 Uiso 1 1 calc R U . . .
C33 C 0.62178(13) 0.09137(12) 0.35405(10) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.64943(14) 0.13834(12) 0.42327(10) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.56450(14) 0.13745(12) 0.45292(10) 0.0219(4) Uani 1 1 d . . . . .
C36 C 0.48739(14) 0.09022(12) 0.40007(10) 0.0213(4) Uani 1 1 d . . . . .
C37 C 0.75085(15) 0.17814(14) 0.46027(11) 0.0271(4) Uani 1 1 d . . . . .
H37C H 0.755867 0.224162 0.501416 0.033 Uiso 1 1 calc R U . . .
H37D H 0.796764 0.204593 0.428366 0.033 Uiso 1 1 calc R U . . .
C38 C 0.78038(17) 0.11471(17) 0.48438(14) 0.0372(5) Uani 1 1 d . . . . .
H38D H 0.778441 0.070284 0.443714 0.056 Uiso 1 1 calc R U . . .
H38E H 0.735452 0.088372 0.516170 0.056 Uiso 1 1 calc R U . . .
H38F H 0.846292 0.144537 0.508802 0.056 Uiso 1 1 calc R U . . .
C39 C 0.55992(15) 0.17480(13) 0.52840(11) 0.0266(4) Uani 1 1 d . . . . .
H39C H 0.506994 0.194401 0.531663 0.032 Uiso 1 1 calc R U . . .
H39D H 0.621610 0.225074 0.547541 0.032 Uiso 1 1 calc R U . . .
C40 C 0.54232(17) 0.10942(15) 0.57203(12) 0.0330(5) Uani 1 1 d . . . . .
H40D H 0.479493 0.061084 0.554873 0.049 Uiso 1 1 calc R U . . .
H40E H 0.542333 0.136311 0.621133 0.049 Uiso 1 1 calc R U . . .
H40F H 0.593851 0.088958 0.568026 0.049 Uiso 1 1 calc R U . . .
C41 C 0.38376(14) 0.06720(12) 0.39626(10) 0.0218(4) Uani 1 1 d . . . . .
C42 C 0.25488(15) 0.08816(15) 0.45230(12) 0.0305(4) Uani 1 1 d . . . . .
H42C H 0.213678 0.027089 0.448755 0.037 Uiso 1 1 calc R U . . .
H42D H 0.235198 0.104168 0.411446 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2450(2) 0.1430(2) 0.51921(16) 0.0509(7) Uani 1 1 d . . . . .
H43D H 0.177952 0.137343 0.519219 0.076 Uiso 1 1 calc R U . . .
H43E H 0.288686 0.202877 0.523049 0.076 Uiso 1 1 calc R U . . .
H43F H 0.261864 0.124649 0.558999 0.076 Uiso 1 1 calc R U . . .
N1 N 0.74091(12) 0.48566(11) 0.29092(9) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.703522 0.444534 0.255323 0.028 Uiso 1 1 calc R U . . .
N2 N 0.88225(12) 0.39827(11) 0.24210(8) 0.0212(3) Uani 1 1 d . . . . .
H2 H 0.840647 0.359838 0.261127 0.025 Uiso 1 1 calc R U . . .
N3 N 0.87566(11) 0.24021(10) 0.20576(8) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.75400(11) 0.13645(10) 0.28000(8) 0.0203(3) Uani 1 1 d . . . . .
H4 H 0.774173 0.191329 0.299881 0.024 Uiso 1 1 calc R U . . .
N5 N 0.52361(11) 0.06245(11) 0.34084(8) 0.0213(3) Uani 1 1 d . . . . .
H5 H 0.488921 0.030913 0.300621 0.026 Uiso 1 1 calc R U . . .
O1 O 0.54402(11) 0.44510(11) 0.30169(8) 0.0340(4) Uani 1 1 d . . . . .
O2 O 0.58393(11) 0.55948(11) 0.39345(9) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.32603(10) 0.02031(10) 0.34493(8) 0.0284(3) Uani 1 1 d . . . . .
O4 O 0.35666(10) 0.10327(10) 0.45475(8) 0.0273(3) Uani 1 1 d . . . . .
C1A C 0.2988(2) -0.0298(3) 0.1386(3) 0.0204(11) Uani 0.722(5) 1 d D . P A 1
C2A C 0.23168(19) -0.04729(19) 0.08193(14) 0.0197(6) Uani 0.722(5) 1 d D . P A
1
C3A C 0.15623(19) -0.02701(17) 0.11015(14) 0.0207(6) Uani 0.722(5) 1 d D . P A
1
C4A C 0.1789(3) 0.0012(3) 0.1824(2) 0.0165(8) Uani 0.722(5) 1 d D . P A 1
C5A C 0.38918(14) -0.03912(13) 0.14555(10) 0.0233(4) Uani 1 1 d D . . . .
C6A C 0.50538(16) -0.07789(17) 0.08563(12) 0.0322(5) Uani 1 1 d . . . . .
H6AA H 0.502300 -0.118686 0.113848 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.560377 -0.022451 0.106656 0.039 Uiso 1 1 calc R U . . .
C7A C 0.51815(17) -0.11161(16) 0.01127(12) 0.0322(5) Uani 1 1 d . . . . .
H7AA H 0.522298 -0.070150 -0.015817 0.048 Uiso 1 1 calc R U . . .
H7AB H 0.462650 -0.165895 -0.009145 0.048 Uiso 1 1 calc R U . . .
H7AC H 0.577841 -0.120764 0.010267 0.048 Uiso 1 1 calc R U . . .
C8A C 0.2350(2) -0.08316(19) 0.00580(18) 0.0240(6) Uani 0.722(5) 1 d D . P A 1
H8AA H 0.301021 -0.052987 -0.006452 0.029 Uiso 0.722(5) 1 calc R U P A 1
H8AB H 0.189447 -0.072034 -0.022821 0.029 Uiso 0.722(5) 1 calc R U P A 1
C9A C 0.2088(2) -0.1788(2) -0.01248(19) 0.0314(7) Uani 0.722(5) 1 d D . P A 1
H9AA H 0.210541 -0.198755 -0.062710 0.047 Uiso 0.722(5) 1 calc R U P A 1
H9AB H 0.143591 -0.209180 -0.000392 0.047 Uiso 0.722(5) 1 calc R U P A 1
H9AC H 0.255601 -0.190089 0.013894 0.047 Uiso 0.722(5) 1 calc R U P A 1
C10A C 0.0657(3) -0.0351(2) 0.07053(17) 0.0290(7) Uani 0.722(5) 1 d D . P A 1
H10A H 0.082727 -0.016134 0.026998 0.035 Uiso 0.722(5) 1 calc R U P A 1
H10B H 0.040144 0.003564 0.099278 0.035 Uiso 0.722(5) 1 calc R U P A 1
C11A C -0.0130(2) -0.1251(3) 0.05191(18) 0.0353(8) Uani 0.722(5) 1 d D . P A 1
H11A H 0.011300 -0.163586 0.022780 0.053 Uiso 0.722(5) 1 calc R U P A 1
H11B H -0.069443 -0.126266 0.026068 0.053 Uiso 0.722(5) 1 calc R U P A 1
H11C H -0.031851 -0.143626 0.094817 0.053 Uiso 0.722(5) 1 calc R U P A 1
C12A C 0.12202(15) 0.02649(14) 0.23675(11) 0.0279(4) Uani 1 1 d D . . . .
C13A C 0.04845(17) -0.01867(15) 0.27259(13) 0.0332(5) Uani 1 1 d . . . . .
C14A C 0.01514(16) 0.04091(14) 0.31215(12) 0.0292(4) Uani 1 1 d . . . . .
C15A C 0.07060(14) 0.12037(13) 0.29914(10) 0.0230(4) Uani 1 1 d . . . . .
C16A C 0.01206(19) -0.11248(16) 0.26936(16) 0.0426(6) Uani 1 1 d . . . . .
H16A H 0.037543 -0.139685 0.229767 0.051 Uiso 1 1 calc R U . . .
H16B H -0.059536 -0.138853 0.259911 0.051 Uiso 1 1 calc R U . . .
C17A C 0.0410(2) -0.13107(19) 0.33606(18) 0.0546(8) Uani 1 1 d . . . . .
H17A H 0.022534 -0.192614 0.328386 0.082 Uiso 1 1 calc R U . . .
H17B H 0.007791 -0.112274 0.374107 0.082 Uiso 1 1 calc R U . . .
H17C H 0.111284 -0.100260 0.348589 0.082 Uiso 1 1 calc R U . . .
C18A C -0.06481(16) 0.01844(15) 0.35880(13) 0.0328(5) Uani 1 1 d . . . . .
H18A H -0.101488 -0.044431 0.347532 0.039 Uiso 1 1 calc R U . . .
H18B H -0.110173 0.043591 0.349389 0.039 Uiso 1 1 calc R U . . .
C19A C -0.02557(19) 0.05096(19) 0.43630(14) 0.0413(6) Uani 1 1 d . . . . .
H19A H 0.020716 0.027445 0.445610 0.062 Uiso 1 1 calc R U . . .
H19B H -0.079327 0.032769 0.464573 0.062 Uiso 1 1 calc R U . . .
H19C H 0.007051 0.113525 0.448406 0.062 Uiso 1 1 calc R U . . .
C20A C 0.06936(13) 0.20513(12) 0.31990(10) 0.0200(4) Uani 1 1 d . . . . .
C21A C 0.00128(14) 0.22221(13) 0.36038(10) 0.0230(4) Uani 1 1 d . . . . .
H21A H -0.044978 0.179198 0.378841 0.028 Uiso 1 1 calc R U . . .
C22A C 0.00291(14) 0.30340(13) 0.37291(11) 0.0245(4) Uani 1 1 d . . . . .
H22A H -0.043033 0.316334 0.399829 0.029 Uiso 1 1 calc R U . . .
C23A C 0.07160(14) 0.36580(13) 0.34617(10) 0.0228(4) Uani 1 1 d . . . . .
H23A H 0.073543 0.421688 0.354547 0.027 Uiso 1 1 calc R U . . .
C24A C 0.13794(13) 0.34436(12) 0.30656(9) 0.0190(3) Uani 1 1 d . . . . .
C25A C 0.21038(13) 0.40325(12) 0.27257(10) 0.0200(4) Uani 1 1 d . . . . .
C26A C 0.23366(14) 0.48704(13) 0.26861(10) 0.0223(4) Uani 1 1 d . . . . .
C27A C 0.30412(14) 0.50590(13) 0.22040(10) 0.0232(4) Uani 1 1 d . . . . .
C28A C 0.32113(13) 0.43329(13) 0.19670(10) 0.0213(4) Uani 1 1 d . . . . .
C29A C 0.19407(15) 0.54891(13) 0.30586(11) 0.0253(4) Uani 1 1 d . . . . .
H29A H 0.122619 0.518912 0.302458 0.030 Uiso 1 1 calc R U . . .
H29B H 0.209324 0.595677 0.281855 0.030 Uiso 1 1 calc R U . . .
C30A C 0.23460(16) 0.58771(14) 0.38311(11) 0.0292(4) Uani 1 1 d . . . . .
H30A H 0.305289 0.618153 0.386991 0.044 Uiso 1 1 calc R U . . .
H30B H 0.217666 0.542039 0.407717 0.044 Uiso 1 1 calc R U . . .
H30C H 0.206788 0.627763 0.404063 0.044 Uiso 1 1 calc R U . . .
C31A C 0.35186(17) 0.58814(14) 0.19834(12) 0.0304(4) Uani 1 1 d . . . . .
H31A H 0.301530 0.607517 0.187517 0.037 Uiso 1 1 calc R U . . .
H31B H 0.381350 0.577052 0.154872 0.037 Uiso 1 1 calc R U . . .
C32A C 0.4300(2) 0.65988(17) 0.25321(14) 0.0440(6) Uani 1 1 d . . . . .
H32A H 0.458369 0.710984 0.235089 0.066 Uiso 1 1 calc R U . . .
H32B H 0.480743 0.641696 0.263862 0.066 Uiso 1 1 calc R U . . .
H32C H 0.401072 0.672996 0.295889 0.066 Uiso 1 1 calc R U . . .
C33A C 0.38239(13) 0.41627(12) 0.14384(10) 0.0211(4) Uani 1 1 d . . . . .
C34A C 0.37378(14) 0.41083(12) 0.07234(10) 0.0220(4) Uani 1 1 d . . . . .
C35A C 0.45271(13) 0.39584(12) 0.04479(10) 0.0207(4) Uani 1 1 d . . . . .
C36A C 0.50690(13) 0.39188(13) 0.10096(10) 0.0218(4) Uani 1 1 d . . . . .
C37A C 0.29190(15) 0.41546(14) 0.03243(11) 0.0265(4) Uani 1 1 d . . . . .
H37A H 0.318067 0.447439 -0.003397 0.032 Uiso 1 1 calc R U . . .
H37B H 0.262668 0.447749 0.064972 0.032 Uiso 1 1 calc R U . . .
C38A C 0.21318(16) 0.32811(16) -0.00335(14) 0.0383(5) Uani 1 1 d . . . . .
H38A H 0.240931 0.296585 -0.037128 0.057 Uiso 1 1 calc R U . . .
H38B H 0.161432 0.335353 -0.027770 0.057 Uiso 1 1 calc R U . . .
H38C H 0.186500 0.296136 0.031789 0.057 Uiso 1 1 calc R U . . .
C39A C 0.47198(15) 0.38509(13) -0.03046(10) 0.0238(4) Uani 1 1 d . . . . .
H39A H 0.541985 0.417784 -0.032383 0.029 Uiso 1 1 calc R U . . .
H39B H 0.436066 0.409773 -0.054314 0.029 Uiso 1 1 calc R U . . .
C40A C 0.44278(18) 0.29200(15) -0.07016(12) 0.0336(5) Uani 1 1 d . . . . .
H40A H 0.449541 0.288908 -0.119887 0.050 Uiso 1 1 calc R U . . .
H40B H 0.375232 0.257880 -0.064634 0.050 Uiso 1 1 calc R U . . .
H40C H 0.484869 0.269569 -0.051377 0.050 Uiso 1 1 calc R U . . .
C41A C 0.59494(14) 0.37907(13) 0.10714(10) 0.0230(4) Uani 1 1 d . . . . .
C42A C 0.72879(16) 0.36855(16) 0.05097(12) 0.0328(5) Uani 1 1 d . . . . .
H42A H 0.719494 0.315825 0.065531 0.039 Uiso 1 1 calc R U . . .
H42B H 0.779613 0.418017 0.084310 0.039 Uiso 1 1 calc R U . . .
C43A C 0.75665(18) 0.36281(19) -0.02245(14) 0.0398(6) Uani 1 1 d . . . . .
H43A H 0.704882 0.314341 -0.054796 0.060 Uiso 1 1 calc R U . . .
H43B H 0.816899 0.354600 -0.024549 0.060 Uiso 1 1 calc R U . . .
H43C H 0.766252 0.415749 -0.035718 0.060 Uiso 1 1 calc R U . . .
N1A N 0.2640(5) -0.0029(10) 0.1994(5) 0.0210(8) Uani 0.722(5) 1 d D . P A 1
H1A H 0.292104 0.009466 0.242129 0.025 Uiso 0.722(5) 1 calc R U P A 1
N2A N 0.13288(12) 0.10909(11) 0.25232(9) 0.0230(3) Uani 1 1 d . . . . .
H2A H 0.174012 0.149515 0.234822 0.028 Uiso 1 1 calc R U . . .
N3A N 0.13686(11) 0.26559(10) 0.29427(8) 0.0199(3) Uani 1 1 d . . . . .
N4A N 0.26481(11) 0.37239(11) 0.22886(8) 0.0205(3) Uani 1 1 d . . . . .
H4A H 0.263545 0.320919 0.222531 0.025 Uiso 1 1 calc R U . . .
N5A N 0.46220(11) 0.40352(11) 0.16021(8) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.482059 0.402835 0.202090 0.027 Uiso 1 1 calc R U . . .
O1A O 0.43837(12) -0.02237(13) 0.19982(8) 0.0402(4) Uani 1 1 d . . . . .
O2A O 0.41533(11) -0.06728(11) 0.08371(8) 0.0294(3) Uani 1 1 d . . . . .
O3A O 0.62822(11) 0.36961(10) 0.16031(8) 0.0277(3) Uani 1 1 d . . . . .
O4A O 0.63828(10) 0.37911(10) 0.04857(8) 0.0279(3) Uani 1 1 d . . . . .
C1S C 0.7415(2) 0.35268(16) 0.40085(12) 0.0364(5) Uani 1 1 d . . . . .
H1SA H 0.733078 0.403667 0.396179 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.801260 0.369945 0.431486 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.686089 0.316811 0.421085 0.055 Uiso 1 1 calc R U . . .
O1S O 0.74754(11) 0.30559(9) 0.33368(8) 0.0269(3) Uani 1 1 d . . . . .
H1S H 0.696726 0.291506 0.307222 0.040 Uiso 1 1 calc R U . . .
C2S C 0.5975(3) 0.1806(2) 0.18357(16) 0.0602(9) Uani 1 1 d . . . . .
H2SA H 0.547580 0.160827 0.143800 0.090 Uiso 1 1 calc R U . . .
H2SB H 0.589791 0.132819 0.204105 0.090 Uiso 1 1 calc R U . . .
H2SC H 0.661782 0.202530 0.167539 0.090 Uiso 1 1 calc R U . . .
O2S O 0.58755(14) 0.24743(13) 0.23525(10) 0.0449(4) Uani 1 1 d . . . . .
H2S H 0.598930 0.290041 0.218750 0.067 Uiso 1 1 calc R U . . .
C3S C 0.4011(4) 0.2527(2) 0.3455(2) 0.0807(13) Uani 1 1 d . . . . .
H3SA H 0.429570 0.312510 0.342991 0.121 Uiso 1 1 calc R U . . .
H3SB H 0.437721 0.245577 0.383121 0.121 Uiso 1 1 calc R U . . .
H3SC H 0.333479 0.236432 0.355018 0.121 Uiso 1 1 calc R U . . .
O3S O 0.40457(16) 0.19939(15) 0.28051(12) 0.0566(5) Uani 1 1 d . . . . .
H3S H 0.462272 0.214692 0.271496 0.085 Uiso 1 1 calc R U . . .
C4S C 0.3046(3) 0.1862(2) 0.11241(17) 0.0584(8) Uani 1 1 d . . . . .
H4SA H 0.253208 0.183819 0.080181 0.088 Uiso 1 1 calc R U . . .
H4SB H 0.305108 0.129517 0.104549 0.088 Uiso 1 1 calc R U . . .
H4SC H 0.367406 0.227262 0.104194 0.088 Uiso 1 1 calc R U . . .
O4S O 0.28713(13) 0.21260(11) 0.18284(10) 0.0391(4) Uani 1 1 d . . . . .
H4S H 0.331468 0.215141 0.210462 0.059 Uiso 1 1 calc R U . . .
C5S C 0.77846(18) 0.67020(15) 0.23694(13) 0.0350(5) Uani 1 1 d . . . . .
H5SA H 0.808775 0.640348 0.259625 0.042 Uiso 1 1 calc R U . . .
H5SB H 0.827248 0.705730 0.211089 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl 0.74555(7) 0.73668(5) 0.30150(5) 0.0596(2) Uani 1 1 d . . . . .
Cl2S Cl 0.67872(6) 0.59387(5) 0.17740(4) 0.0641(2) Uani 1 1 d . . . . .
C6S C 0.2619(3) -0.16990(19) 0.26635(15) 0.0572(8) Uani 1 1 d . . . . .
H6SA H 0.218081 -0.142165 0.260052 0.069 Uiso 1 1 calc R U . . .
H6SB H 0.327867 -0.124259 0.282292 0.069 Uiso 1 1 calc R U . . .
Cl3S Cl 0.26349(10) -0.23375(5) 0.18726(5) 0.0914(4) Uani 1 1 d . . . . .
Cl4S Cl 0.22369(5) -0.22617(4) 0.33125(3) 0.04463(16) Uani 1 1 d . . . . .
C1B C 0.2912(6) -0.0442(12) 0.1453(8) 0.0204(11) Uani 0.278(5) 1 d D . P A 2
C2B C 0.2093(5) -0.0941(6) 0.0978(4) 0.0257(18) Uani 0.278(5) 1 d D . P A 2
C3B C 0.1313(5) -0.0807(5) 0.1266(4) 0.0270(18) Uani 0.278(5) 1 d D . P A 2
C4B C 0.1660(8) -0.0227(6) 0.1909(5) 0.018(2) Uani 0.278(5) 1 d D . P A 2
N1B N 0.2649(14) 0.003(3) 0.2002(13) 0.0210(8) Uani 0.278(5) 1 d D . P A 2
H1B H 0.304743 0.042219 0.235523 0.025 Uiso 0.278(5) 1 calc R U P A 2
C8B C 0.2058(6) -0.1521(7) 0.0281(5) 0.042(2) Uani 0.278(5) 1 d D . P A 2
H8BA H 0.137933 -0.194073 0.012461 0.050 Uiso 0.278(5) 1 calc R U P A 2
H8BB H 0.244832 -0.184241 0.033896 0.050 Uiso 0.278(5) 1 calc R U P A 2
C9B C 0.2432(8) -0.1048(9) -0.0281(6) 0.050(3) Uani 0.278(5) 1 d D . P A 2
H9BA H 0.238271 -0.145886 -0.072133 0.075 Uiso 0.278(5) 1 calc R U P A 2
H9BB H 0.311116 -0.064563 -0.013917 0.075 Uiso 0.278(5) 1 calc R U P A 2
H9BC H 0.204390 -0.073336 -0.034707 0.075 Uiso 0.278(5) 1 calc R U P A 2
C10B C 0.0270(6) -0.1196(6) 0.0934(5) 0.039(2) Uani 0.278(5) 1 d D . P A 2
H10C H 0.012293 -0.176533 0.062128 0.047 Uiso 0.278(5) 1 calc R U P A 2
H10D H -0.016758 -0.127684 0.130533 0.047 Uiso 0.278(5) 1 calc R U P A 2
C11B C 0.0079(8) -0.0645(8) 0.0522(5) 0.043(2) Uani 0.278(5) 1 d D . P A 2
H11D H 0.050677 -0.056763 0.015112 0.064 Uiso 0.278(5) 1 calc R U P A 2
H11E H 0.020432 -0.008672 0.083277 0.064 Uiso 0.278(5) 1 calc R U P A 2
H11F H -0.059833 -0.092144 0.031249 0.064 Uiso 0.278(5) 1 calc R U P A 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
C1 C2 1.396(3) . ?
C1 C5 1.457(3) . ?
C1 N1 1.376(3) . ?
C2 C3 1.421(3) . ?
C2 C8 1.502(3) . ?
C3 C4 1.390(3) . ?
C3 C10 1.507(3) . ?
C4 C12 1.463(3) . ?
C4 N1 1.361(3) . ?
C5 O1 1.221(3) . ?
C5 O2 1.340(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(4) . ?
C6 O2 1.462(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10E 0.9900 . ?
C10 H10F 0.9900 . ?
C10 C11 1.524(3) . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C12 C13 1.391(3) . ?
C12 N2 1.365(3) . ?
C13 C14 1.423(3) . ?
C13 C16 1.499(3) . ?
C14 C15 1.392(3) . ?
C14 C18 1.504(3) . ?
C15 C20 1.465(3) . ?
C15 N2 1.375(2) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.527(3) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.533(3) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 C21 1.403(3) . ?
C20 N3 1.349(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(3) . ?
C24 C25 1.463(3) . ?
C24 N3 1.348(2) . ?
C25 C26 1.391(3) . ?
C25 N4 1.372(2) . ?
C26 C27 1.426(3) . ?
C26 C29 1.505(3) . ?
C27 C28 1.390(3) . ?
C27 C31 1.502(3) . ?
C28 C33 1.463(3) . ?
C28 N4 1.367(2) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.521(3) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.526(3) . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.390(3) . ?
C33 N5 1.365(2) . ?
C34 C35 1.417(3) . ?
C34 C37 1.505(3) . ?
C35 C36 1.396(3) . ?
C35 C39 1.504(3) . ?
C36 C41 1.452(3) . ?
C36 N5 1.374(2) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38 1.518(3) . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C40 1.529(3) . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 O3 1.225(2) . ?
C41 O4 1.343(2) . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.502(3) . ?
C42 O4 1.454(2) . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C1A C2A 1.394(5) . ?
C1A C5A 1.452(3) . ?
C1A N1A 1.382(7) . ?
C2A C3A 1.415(3) . ?
C2A C8A 1.505(4) . ?
C3A C4A 1.390(5) . ?
C3A C10A 1.510(4) . ?
C4A C12A 1.488(4) . ?
C4A N1A 1.362(8) . ?
C5A O1A 1.205(3) . ?
C5A O2A 1.340(2) . ?
C5A C1B 1.452(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.503(3) . ?
C6A O2A 1.451(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.523(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.512(5) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.392(3) . ?
C12A N2A 1.360(3) . ?
C12A C4B 1.464(10) . ?
C13A C14A 1.428(3) . ?
C13A C16A 1.504(3) . ?
C14A C15A 1.398(3) . ?
C14A C18A 1.510(3) . ?
C15A C20A 1.466(3) . ?
C15A N2A 1.370(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.524(4) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.528(4) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.399(3) . ?
C20A N3A 1.348(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.387(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.388(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.400(2) . ?
C24A C25A 1.466(3) . ?
C24A N3A 1.348(2) . ?
C25A C26A 1.395(3) . ?
C25A N4A 1.375(2) . ?
C26A C27A 1.428(3) . ?
C26A C29A 1.507(3) . ?
C27A C28A 1.387(3) . ?
C27A C31A 1.504(3) . ?
C28A C33A 1.467(3) . ?
C28A N4A 1.366(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.532(3) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.527(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.394(3) . ?
C33A N5A 1.362(2) . ?
C34A C35A 1.415(3) . ?
C34A C37A 1.500(3) . ?
C35A C36A 1.401(3) . ?
C35A C39A 1.503(3) . ?
C36A C41A 1.447(3) . ?
C36A N5A 1.377(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.522(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.530(3) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A O3A 1.230(2) . ?
C41A O4A 1.337(2) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.508(3) . ?
C42A O4A 1.458(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
N1A H1A 0.8800 . ?
N2A H2A 0.8800 . ?
N4A H4A 0.8800 . ?
N5A H5A 0.8800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S O1S 1.425(3) . ?
O1S H1S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C2S O2S 1.437(4) . ?
O2S H2S 0.8400 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S O3S 1.428(4) . ?
O3S H3S 0.8400 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S O4S 1.428(3) . ?
O4S H4S 0.8400 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S Cl1S 1.752(3) . ?
C5S Cl2S 1.760(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S Cl3S 1.717(3) . ?
C6S Cl4S 1.756(3) . ?
C1B C2B 1.385(12) . ?
C1B N1B 1.375(14) . ?
C2B C3B 1.400(9) . ?
C2B C8B 1.508(10) . ?
C3B C4B 1.381(11) . ?
C3B C10B 1.517(9) . ?
C4B N1B 1.379(14) . ?
N1B H1B 0.8800 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.515(12) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.502(12) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 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 C1 C5 133.50(19) . . ?
N1 C1 C2 108.17(17) . . ?
N1 C1 C5 118.30(18) . . ?
C1 C2 C3 106.64(18) . . ?
C1 C2 C8 127.10(19) . . ?
C3 C2 C8 126.24(19) . . ?
C2 C3 C10 127.14(19) . . ?
C4 C3 C2 107.33(18) . . ?
C4 C3 C10 125.20(19) . . ?
C3 C4 C12 129.53(18) . . ?
N1 C4 C3 108.44(18) . . ?
N1 C4 C12 122.02(18) . . ?
O1 C5 C1 123.7(2) . . ?
O1 C5 O2 123.35(19) . . ?
O2 C5 C1 112.91(19) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
O2 C6 H6A 110.6 . . ?
O2 C6 H6B 110.6 . . ?
O2 C6 C7 105.9(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 108.9 . . ?
C2 C8 H8B 108.9 . . ?
C2 C8 C9 113.6(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10E 109.3 . . ?
C3 C10 H10F 109.3 . . ?
C3 C10 C11 111.60(19) . . ?
H10E C10 H10F 108.0 . . ?
C11 C10 H10E 109.3 . . ?
C11 C10 H10F 109.3 . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C13 C12 C4 130.11(18) . . ?
N2 C12 C4 121.85(17) . . ?
N2 C12 C13 108.03(17) . . ?
C12 C13 C14 107.09(18) . . ?
C12 C13 C16 125.64(19) . . ?
C14 C13 C16 127.27(19) . . ?
C13 C14 C18 124.66(18) . . ?
C15 C14 C13 107.29(17) . . ?
C15 C14 C18 128.05(19) . . ?
C14 C15 C20 134.26(18) . . ?
N2 C15 C14 107.55(17) . . ?
N2 C15 C20 118.15(17) . . ?
C13 C16 H16C 108.8 . . ?
C13 C16 H16D 108.8 . . ?
C13 C16 C17 113.91(19) . . ?
H16C C16 H16D 107.7 . . ?
C17 C16 H16C 108.8 . . ?
C17 C16 H16D 108.8 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C18 H18C 108.9 . . ?
C14 C18 H18D 108.9 . . ?
C14 C18 C19 113.37(17) . . ?
H18C C18 H18D 107.7 . . ?
C19 C18 H18C 108.9 . . ?
C19 C18 H18D 108.9 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C21 C20 C15 123.87(18) . . ?
N3 C20 C15 114.44(16) . . ?
N3 C20 C21 121.66(18) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.62(18) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.05(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.36(18) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 123.16(18) . . ?
N3 C24 C23 122.18(18) . . ?
N3 C24 C25 114.65(16) . . ?
C26 C25 C24 133.37(18) . . ?
N4 C25 C24 118.83(17) . . ?
N4 C25 C26 107.68(17) . . ?
C25 C26 C27 107.09(17) . . ?
C25 C26 C29 127.82(18) . . ?
C27 C26 C29 124.98(18) . . ?
C26 C27 C31 126.81(18) . . ?
C28 C27 C26 107.26(17) . . ?
C28 C27 C31 125.65(18) . . ?
C27 C28 C33 130.67(18) . . ?
N4 C28 C27 107.76(16) . . ?
N4 C28 C33 121.52(17) . . ?
C26 C29 H29C 108.8 . . ?
C26 C29 H29D 108.8 . . ?
C26 C29 C30 113.89(18) . . ?
H29C C29 H29D 107.7 . . ?
C30 C29 H29C 108.8 . . ?
C30 C29 H29D 108.8 . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C27 C31 H31C 109.5 . . ?
C27 C31 H31D 109.5 . . ?
C27 C31 C32 110.88(18) . . ?
H31C C31 H31D 108.1 . . ?
C32 C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 C28 131.24(17) . . ?
N5 C33 C28 120.59(17) . . ?
N5 C33 C34 108.15(16) . . ?
C33 C34 C35 107.58(17) . . ?
C33 C34 C37 125.52(18) . . ?
C35 C34 C37 126.82(18) . . ?
C34 C35 C39 125.46(18) . . ?
C36 C35 C34 106.61(17) . . ?
C36 C35 C39 127.77(18) . . ?
C35 C36 C41 133.92(18) . . ?
N5 C36 C35 108.22(16) . . ?
N5 C36 C41 117.85(17) . . ?
C34 C37 H37C 108.9 . . ?
C34 C37 H37D 108.9 . . ?
C34 C37 C38 113.34(18) . . ?
H37C C37 H37D 107.7 . . ?
C38 C37 H37C 108.9 . . ?
C38 C37 H37D 108.9 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C35 C39 H39C 109.3 . . ?
C35 C39 H39D 109.3 . . ?
C35 C39 C40 111.48(17) . . ?
H39C C39 H39D 108.0 . . ?
C40 C39 H39C 109.3 . . ?
C40 C39 H39D 109.3 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
O3 C41 C36 124.05(18) . . ?
O3 C41 O4 122.62(18) . . ?
O4 C41 C36 113.32(17) . . ?
H42C C42 H42D 108.7 . . ?
C43 C42 H42C 110.5 . . ?
C43 C42 H42D 110.5 . . ?
O4 C42 H42C 110.5 . . ?
O4 C42 H42D 110.5 . . ?
O4 C42 C43 106.14(18) . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C1 N1 H1 125.3 . . ?
C4 N1 C1 109.40(17) . . ?
C4 N1 H1 125.3 . . ?
C12 N2 C15 110.04(16) . . ?
C12 N2 H2 125.0 . . ?
C15 N2 H2 125.0 . . ?
C24 N3 C20 119.12(16) . . ?
C25 N4 H4 124.9 . . ?
C28 N4 C25 110.22(16) . . ?
C28 N4 H4 124.9 . . ?
C33 N5 C36 109.44(16) . . ?
C33 N5 H5 125.3 . . ?
C36 N5 H5 125.3 . . ?
C5 O2 C6 116.38(18) . . ?
C41 O4 C42 116.00(16) . . ?
C2A C1A C5A 133.8(4) . . ?
N1A C1A C2A 108.6(4) . . ?
N1A C1A C5A 117.4(5) . . ?
C1A C2A C3A 106.2(2) . . ?
C1A C2A C8A 128.0(3) . . ?
C3A C2A C8A 125.7(2) . . ?
C2A C3A C10A 127.2(2) . . ?
C4A C3A C2A 107.9(3) . . ?
C4A C3A C10A 124.9(3) . . ?
C3A C4A C12A 129.6(3) . . ?
N1A C4A C3A 108.4(4) . . ?
N1A C4A C12A 121.8(5) . . ?
O1A C5A C1A 125.5(3) . . ?
O1A C5A O2A 121.89(18) . . ?
O1A C5A C1B 120.7(7) . . ?
O2A C5A C1A 112.6(2) . . ?
O2A C5A C1B 116.5(6) . . ?
H6AA C6A H6AB 108.6 . . ?
C7A C6A H6AA 110.4 . . ?
C7A C6A H6AB 110.4 . . ?
O2A C6A H6AA 110.4 . . ?
O2A C6A H6AB 110.4 . . ?
O2A C6A C7A 106.81(17) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C8A H8AA 108.9 . . ?
C2A C8A H8AB 108.9 . . ?
C2A C8A C9A 113.2(3) . . ?
H8AA C8A H8AB 107.8 . . ?
C9A C8A H8AA 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3A C10A H10A 108.9 . . ?
C3A C10A H10B 108.9 . . ?
C3A C10A C11A 113.3(3) . . ?
H10A C10A H10B 107.7 . . ?
C11A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C4A 133.9(2) . . ?
C13A C12A C4B 116.6(4) . . ?
N2A C12A C4A 117.5(2) . . ?
N2A C12A C13A 108.26(18) . . ?
N2A C12A C4B 135.1(4) . . ?
C12A C13A C14A 106.9(2) . . ?
C12A C13A C16A 125.8(2) . . ?
C14A C13A C16A 127.3(2) . . ?
C13A C14A C18A 124.4(2) . . ?
C15A C14A C13A 106.93(19) . . ?
C15A C14A C18A 128.66(19) . . ?
C14A C15A C20A 134.26(18) . . ?
N2A C15A C14A 107.60(17) . . ?
N2A C15A C20A 117.92(17) . . ?
C13A C16A H16A 108.8 . . ?
C13A C16A H16B 108.8 . . ?
C13A C16A C17A 113.7(2) . . ?
H16A C16A H16B 107.7 . . ?
C17A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C18A H18A 109.2 . . ?
C14A C18A H18B 109.2 . . ?
C14A C18A C19A 112.11(19) . . ?
H18A C18A H18B 107.9 . . ?
C19A C18A H18A 109.2 . . ?
C19A C18A H18B 109.2 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C15A 123.41(17) . . ?
N3A C20A C15A 114.68(16) . . ?
N3A C20A C21A 121.84(17) . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A C20A 118.44(18) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.07(17) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.8 . . ?
C22A C23A C24A 118.38(18) . . ?
C24A C23A H23A 120.8 . . ?
C23A C24A C25A 123.39(17) . . ?
N3A C24A C23A 121.85(17) . . ?
N3A C24A C25A 114.69(16) . . ?
C26A C25A C24A 133.92(17) . . ?
N4A C25A C24A 118.27(17) . . ?
N4A C25A C26A 107.51(16) . . ?
C25A C26A C27A 107.12(17) . . ?
C25A C26A C29A 128.75(18) . . ?
C27A C26A C29A 124.13(18) . . ?
C26A C27A C31A 127.44(18) . . ?
C28A C27A C26A 107.11(17) . . ?
C28A C27A C31A 125.45(18) . . ?
C27A C28A C33A 129.73(18) . . ?
N4A C28A C27A 108.16(17) . . ?
N4A C28A C33A 122.03(17) . . ?
C26A C29A H29A 108.9 . . ?
C26A C29A H29B 108.9 . . ?
C26A C29A C30A 113.52(17) . . ?
H29A C29A H29B 107.7 . . ?
C30A C29A H29A 108.9 . . ?
C30A C29A H29B 108.9 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27A C31A H31A 108.8 . . ?
C27A C31A H31B 108.8 . . ?
C27A C31A C32A 114.01(19) . . ?
H31A C31A H31B 107.6 . . ?
C32A C31A H31A 108.8 . . ?
C32A C31A H31B 108.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A C28A 129.49(17) . . ?
N5A C33A C28A 122.19(17) . . ?
N5A C33A C34A 108.32(16) . . ?
C33A C34A C35A 107.61(17) . . ?
C33A C34A C37A 125.22(18) . . ?
C35A C34A C37A 127.10(18) . . ?
C34A C35A C39A 125.83(17) . . ?
C36A C35A C34A 106.48(17) . . ?
C36A C35A C39A 127.68(17) . . ?
C35A C36A C41A 133.41(18) . . ?
N5A C36A C35A 108.25(16) . . ?
N5A C36A C41A 118.34(17) . . ?
C34A C37A H37A 108.9 . . ?
C34A C37A H37B 108.9 . . ?
C34A C37A C38A 113.35(18) . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A H37A 108.9 . . ?
C38A C37A H37B 108.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35A C39A H39A 108.8 . . ?
C35A C39A H39B 108.8 . . ?
C35A C39A C40A 113.73(17) . . ?
H39A C39A H39B 107.7 . . ?
C40A C39A H39A 108.8 . . ?
C40A C39A H39B 108.8 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O3A C41A C36A 124.55(18) . . ?
O3A C41A O4A 122.45(18) . . ?
O4A C41A C36A 113.00(17) . . ?
H42A C42A H42B 108.8 . . ?
C43A C42A H42A 110.7 . . ?
C43A C42A H42B 110.7 . . ?
O4A C42A H42A 110.7 . . ?
O4A C42A H42B 110.7 . . ?
O4A C42A C43A 105.42(18) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C1A N1A H1A 125.6 . . ?
C4A N1A C1A 108.8(7) . . ?
C4A N1A H1A 125.6 . . ?
C12A N2A C15A 110.27(17) . . ?
C12A N2A H2A 124.9 . . ?
C15A N2A H2A 124.9 . . ?
C20A N3A C24A 119.39(16) . . ?
C25A N4A H4A 125.0 . . ?
C28A N4A C25A 110.10(16) . . ?
C28A N4A H4A 125.0 . . ?
C33A N5A C36A 109.33(16) . . ?
C33A N5A H5A 125.3 . . ?
C36A N5A H5A 125.3 . . ?
C5A O2A C6A 116.40(16) . . ?
C41A O4A C42A 116.44(16) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
C3S O3S H3S 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
C4S O4S H4S 109.5 . . ?
H5SA C5S H5SB 107.9 . . ?
Cl1S C5S H5SA 109.1 . . ?
Cl1S C5S H5SB 109.1 . . ?
Cl1S C5S Cl2S 112.42(14) . . ?
Cl2S C5S H5SA 109.1 . . ?
Cl2S C5S H5SB 109.1 . . ?
H6SA C6S H6SB 107.8 . . ?
Cl3S C6S H6SA 108.9 . . ?
Cl3S C6S H6SB 108.9 . . ?
Cl3S C6S Cl4S 113.17(17) . . ?
Cl4S C6S H6SA 108.9 . . ?
Cl4S C6S H6SB 108.9 . . ?
C2B C1B C5A 131.0(10) . . ?
N1B C1B C5A 121.1(10) . . ?
N1B C1B C2B 107.8(8) . . ?
C1B C2B C3B 107.4(6) . . ?
C1B C2B C8B 125.9(7) . . ?
C3B C2B C8B 126.7(7) . . ?
C2B C3B C10B 127.1(7) . . ?
C4B C3B C2B 108.0(7) . . ?
C4B C3B C10B 124.9(7) . . ?
C3B C4B C12A 131.2(9) . . ?
N1B C4B C12A 119.3(11) . . ?
N1B C4B C3B 107.5(10) . . ?
C1B N1B C4B 109.0(13) . . ?
C1B N1B H1B 125.5 . . ?
C4B N1B H1B 125.5 . . ?
C2B C8B H8BA 108.9 . . ?
C2B C8B H8BB 108.9 . . ?
C2B C8B C9B 113.4(9) . . ?
H8BA C8B H8BB 107.7 . . ?
C9B C8B H8BA 108.9 . . ?
C9B C8B H8BB 108.9 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C3B C10B H10C 109.2 . . ?
C3B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C11B C10B C3B 112.1(8) . . ?
C11B C10B H10C 109.2 . . ?
C11B C10B H10D 109.2 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?

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 H1 O3A 0.88 2.05 2.914(2) 167.1 . yes
N2 H2 O1S 0.88 2.13 2.973(2) 160.3 . yes
N4 H4 O1S 0.88 2.17 2.975(2) 151.2 . yes
N5 H5 O1A 0.88 2.00 2.857(2) 165.9 . yes
N1A H1A O3 0.88 2.03 2.898(12) 166.7 . yes
N2A H2A O4S 0.88 2.06 2.907(2) 160.6 . yes
N4A H4A O4S 0.88 2.07 2.916(2) 161.7 . yes
N5A H5A O1 0.88 2.01 2.853(2) 160.1 . yes
O1S H1S O2S 0.84 1.94 2.775(2) 170.5 . yes
O2S H2S O3A 0.84 1.93 2.752(2) 165.9 . yes
O3S H3S O2S 0.84 1.95 2.780(3) 170.8 . yes
O4S H4S O3S 0.84 1.89 2.715(3) 165.3 . yes
N1B H1B O3 0.88 2.32 2.90(3) 124.0 . yes
C9B H9BB O2A 0.98 2.50 3.151(10) 124.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C10 -173.5(2) . . . . ?
C1 C2 C8 C9 73.2(3) . . . . ?
C1 C5 O2 C6 -177.01(18) . . . . ?
C2 C1 C5 O1 -169.8(2) . . . . ?
C2 C1 C5 O2 8.3(3) . . . . ?
C2 C1 N1 C4 -1.0(2) . . . . ?
C2 C3 C4 C12 -179.89(19) . . . . ?
C2 C3 C4 N1 -0.7(2) . . . . ?
C2 C3 C10 C11 86.1(3) . . . . ?
C3 C2 C8 C9 -105.2(3) . . . . ?
C3 C4 C12 C13 -62.7(3) . . . . ?
C3 C4 C12 N2 115.4(2) . . . . ?
C3 C4 N1 C1 1.1(2) . . . . ?
C4 C3 C10 C11 -86.4(3) . . . . ?
C4 C12 C13 C14 177.77(19) . . . . ?
C4 C12 C13 C16 -2.6(3) . . . . ?
C4 C12 N2 C15 -177.57(17) . . . . ?
C5 C1 C2 C3 178.6(2) . . . . ?
C5 C1 C2 C8 -0.1(4) . . . . ?
C5 C1 N1 C4 -179.40(17) . . . . ?
C7 C6 O2 C5 174.3(2) . . . . ?
C8 C2 C3 C4 178.8(2) . . . . ?
C8 C2 C3 C10 5.2(3) . . . . ?
C10 C3 C4 C12 -6.1(3) . . . . ?
C10 C3 C4 N1 173.08(19) . . . . ?
C12 C4 N1 C1 -179.71(17) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C12 C13 C14 C18 179.84(18) . . . . ?
C12 C13 C16 C17 -106.8(2) . . . . ?
C13 C12 N2 C15 0.9(2) . . . . ?
C13 C14 C15 C20 -176.9(2) . . . . ?
C13 C14 C15 N2 0.5(2) . . . . ?
C13 C14 C18 C19 -109.5(2) . . . . ?
C14 C13 C16 C17 72.7(3) . . . . ?
C14 C15 C20 C21 7.5(3) . . . . ?
C14 C15 C20 N3 -174.1(2) . . . . ?
C14 C15 N2 C12 -0.9(2) . . . . ?
C15 C14 C18 C19 70.3(3) . . . . ?
C15 C20 C21 C22 177.41(18) . . . . ?
C15 C20 N3 C24 -178.49(16) . . . . ?
C16 C13 C14 C15 -179.60(19) . . . . ?
C16 C13 C14 C18 0.2(3) . . . . ?
C18 C14 C15 C20 3.3(4) . . . . ?
C18 C14 C15 N2 -179.29(18) . . . . ?
C20 C15 N2 C12 176.99(16) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C20 N3 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -178.39(18) . . . . ?
C22 C23 C24 N3 -0.1(3) . . . . ?
C23 C24 C25 C26 -29.0(3) . . . . ?
C23 C24 C25 N4 155.57(18) . . . . ?
C23 C24 N3 C20 0.6(3) . . . . ?
C24 C25 C26 C27 -176.5(2) . . . . ?
C24 C25 C26 C29 -0.2(4) . . . . ?
C24 C25 N4 C28 177.10(17) . . . . ?
C25 C24 N3 C20 178.97(16) . . . . ?
C25 C26 C27 C28 0.6(2) . . . . ?
C25 C26 C27 C31 -173.5(2) . . . . ?
C25 C26 C29 C30 102.2(3) . . . . ?
C26 C25 N4 C28 0.6(2) . . . . ?
C26 C27 C28 C33 177.07(19) . . . . ?
C26 C27 C28 N4 -0.2(2) . . . . ?
C26 C27 C31 C32 98.2(2) . . . . ?
C27 C26 C29 C30 -82.1(3) . . . . ?
C27 C28 C33 C34 128.0(2) . . . . ?
C27 C28 C33 N5 -53.7(3) . . . . ?
C27 C28 N4 C25 -0.2(2) . . . . ?
C28 C27 C31 C32 -74.8(3) . . . . ?
C28 C33 C34 C35 178.65(19) . . . . ?
C28 C33 C34 C37 -4.6(3) . . . . ?
C28 C33 N5 C36 -178.35(17) . . . . ?
C29 C26 C27 C28 -175.89(19) . . . . ?
C29 C26 C27 C31 10.0(3) . . . . ?
C31 C27 C28 C33 -8.8(3) . . . . ?
C31 C27 C28 N4 173.97(19) . . . . ?
C33 C28 N4 C25 -177.81(17) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C33 C34 C35 C39 175.05(18) . . . . ?
C33 C34 C37 C38 -79.2(3) . . . . ?
C34 C33 N5 C36 0.3(2) . . . . ?
C34 C35 C36 C41 -178.8(2) . . . . ?
C34 C35 C36 N5 0.8(2) . . . . ?
C34 C35 C39 C40 -89.3(2) . . . . ?
C35 C34 C37 C38 96.9(2) . . . . ?
C35 C36 C41 O3 -175.8(2) . . . . ?
C35 C36 C41 O4 4.9(3) . . . . ?
C35 C36 N5 C33 -0.7(2) . . . . ?
C36 C35 C39 C40 85.4(3) . . . . ?
C36 C41 O4 C42 175.35(17) . . . . ?
C37 C34 C35 C36 -177.30(19) . . . . ?
C37 C34 C35 C39 -1.7(3) . . . . ?
C39 C35 C36 C41 5.7(4) . . . . ?
C39 C35 C36 N5 -174.72(19) . . . . ?
C41 C36 N5 C33 178.94(17) . . . . ?
C43 C42 O4 C41 -173.1(2) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
N1 C1 C2 C8 -178.2(2) . . . . ?
N1 C1 C5 O1 8.1(3) . . . . ?
N1 C1 C5 O2 -173.72(17) . . . . ?
N1 C4 C12 C13 118.3(2) . . . . ?
N1 C4 C12 N2 -63.6(3) . . . . ?
N2 C12 C13 C14 -0.6(2) . . . . ?
N2 C12 C13 C16 179.06(18) . . . . ?
N2 C15 C20 C21 -169.73(17) . . . . ?
N2 C15 C20 N3 8.6(2) . . . . ?
N3 C20 C21 C22 -0.9(3) . . . . ?
N3 C24 C25 C26 152.6(2) . . . . ?
N3 C24 C25 N4 -22.8(3) . . . . ?
N4 C25 C26 C27 -0.7(2) . . . . ?
N4 C25 C26 C29 175.61(19) . . . . ?
N4 C28 C33 C34 -55.1(3) . . . . ?
N4 C28 C33 N5 123.3(2) . . . . ?
N5 C33 C34 C35 0.2(2) . . . . ?
N5 C33 C34 C37 176.94(18) . . . . ?
N5 C36 C41 O3 4.7(3) . . . . ?
N5 C36 C41 O4 -174.65(17) . . . . ?
O1 C5 O2 C6 1.2(3) . . . . ?
O3 C41 O4 C42 -4.0(3) . . . . ?
C1A C2A C3A C4A -0.5(4) . . . . ?
C1A C2A C3A C10A -179.7(3) . . . . ?
C1A C2A C8A C9A 75.8(4) . . . . ?
C1A C5A O2A C6A 179.5(3) . . . . ?
C2A C1A C5A O1A -178.1(4) . . . . ?
C2A C1A C5A O2A 3.4(6) . . . . ?
C2A C1A N1A C4A -3.1(14) . . . . ?
C2A C3A C4A C12A -176.8(3) . . . . ?
C2A C3A C4A N1A -1.4(9) . . . . ?
C2A C3A C10A C11A 80.9(4) . . . . ?
C3A C2A C8A C9A -102.1(3) . . . . ?
C3A C4A C12A C13A 84.5(5) . . . . ?
C3A C4A C12A N2A -87.0(4) . . . . ?
C3A C4A N1A C1A 2.8(14) . . . . ?
C4A C3A C10A C11A -98.2(4) . . . . ?
C4A C12A C13A C14A -172.9(3) . . . . ?
C4A C12A C13A C16A 7.0(5) . . . . ?
C4A C12A N2A C15A 175.4(2) . . . . ?
C5A C1A C2A C3A 177.7(5) . . . . ?
C5A C1A C2A C8A -0.6(8) . . . . ?
C5A C1A N1A C4A -179.4(8) . . . . ?
C5A C1B C2B C3B 173.5(16) . . . . ?
C5A C1B C2B C8B -7(3) . . . . ?
C5A C1B N1B C4B -172(2) . . . . ?
C7A C6A O2A C5A 178.67(19) . . . . ?
C8A C2A C3A C4A 177.8(3) . . . . ?
C8A C2A C3A C10A -1.4(5) . . . . ?
C10A C3A C4A C12A 2.4(6) . . . . ?
C10A C3A C4A N1A 177.8(9) . . . . ?
C12A C4A N1A C1A 178.7(7) . . . . ?
C12A C13A C14A C15A -0.5(3) . . . . ?
C12A C13A C14A C18A 180.0(2) . . . . ?
C12A C13A C16A C17A 108.4(3) . . . . ?
C12A C4B N1B C1B -171(2) . . . . ?
C13A C12A N2A C15A 1.9(2) . . . . ?
C13A C12A C4B C3B 73.5(11) . . . . ?
C13A C12A C4B N1B -125(3) . . . . ?
C13A C14A C15A C20A 175.9(2) . . . . ?
C13A C14A C15A N2A 1.6(2) . . . . ?
C13A C14A C18A C19A 105.6(3) . . . . ?
C14A C13A C16A C17A -71.7(3) . . . . ?
C14A C15A C20A C21A -2.0(4) . . . . ?
C14A C15A C20A N3A -179.1(2) . . . . ?
C14A C15A N2A C12A -2.2(2) . . . . ?
C15A C14A C18A C19A -73.9(3) . . . . ?
C15A C20A C21A C22A -175.68(18) . . . . ?
C15A C20A N3A C24A 175.82(16) . . . . ?
C16A C13A C14A C15A 179.6(2) . . . . ?
C16A C13A C14A C18A 0.0(4) . . . . ?
C18A C14A C15A C20A -4.6(4) . . . . ?
C18A C14A C15A N2A -178.9(2) . . . . ?
C20A C15A N2A C12A -177.57(17) . . . . ?
C20A C21A C22A C23A -0.7(3) . . . . ?
C21A C20A N3A C24A -1.4(3) . . . . ?
C21A C22A C23A C24A 0.2(3) . . . . ?
C22A C23A C24A C25A 176.68(18) . . . . ?
C22A C23A C24A N3A -0.3(3) . . . . ?
C23A C24A C25A C26A -0.3(3) . . . . ?
C23A C24A C25A N4A -173.13(17) . . . . ?
C23A C24A N3A C20A 0.9(3) . . . . ?
C24A C25A C26A C27A -173.1(2) . . . . ?
C24A C25A C26A C29A 6.3(4) . . . . ?
C24A C25A N4A C28A 173.97(16) . . . . ?
C25A C24A N3A C20A -176.33(16) . . . . ?
C25A C26A C27A C28A 0.1(2) . . . . ?
C25A C26A C27A C31A 179.93(19) . . . . ?
C25A C26A C29A C30A 75.6(3) . . . . ?
C26A C25A N4A C28A -0.6(2) . . . . ?
C26A C27A C28A C33A 176.10(19) . . . . ?
C26A C27A C28A N4A -0.5(2) . . . . ?
C26A C27A C31A C32A 75.5(3) . . . . ?
C27A C26A C29A C30A -105.2(2) . . . . ?
C27A C28A C33A C34A -64.2(3) . . . . ?
C27A C28A C33A N5A 115.1(2) . . . . ?
C27A C28A N4A C25A 0.7(2) . . . . ?
C28A C27A C31A C32A -104.7(3) . . . . ?
C28A C33A C34A C35A 178.22(19) . . . . ?
C28A C33A C34A C37A -4.8(3) . . . . ?
C28A C33A N5A C36A -178.05(17) . . . . ?
C29A C26A C27A C28A -179.27(18) . . . . ?
C29A C26A C27A C31A 0.6(3) . . . . ?
C31A C27A C28A C33A -3.7(3) . . . . ?
C31A C27A C28A N4A 179.69(19) . . . . ?
C33A C28A N4A C25A -176.20(17) . . . . ?
C33A C34A C35A C36A 0.5(2) . . . . ?
C33A C34A C35A C39A 179.59(18) . . . . ?
C33A C34A C37A C38A -96.1(2) . . . . ?
C34A C33A N5A C36A 1.4(2) . . . . ?
C34A C35A C36A C41A -179.4(2) . . . . ?
C34A C35A C36A N5A 0.3(2) . . . . ?
C34A C35A C39A C40A -101.7(2) . . . . ?
C35A C34A C37A C38A 80.3(3) . . . . ?
C35A C36A C41A O3A -173.0(2) . . . . ?
C35A C36A C41A O4A 7.5(3) . . . . ?
C35A C36A N5A C33A -1.1(2) . . . . ?
C36A C35A C39A C40A 77.2(3) . . . . ?
C36A C41A O4A C42A 178.62(18) . . . . ?
C37A C34A C35A C36A -176.40(19) . . . . ?
C37A C34A C35A C39A 2.7(3) . . . . ?
C39A C35A C36A C41A 1.6(4) . . . . ?
C39A C35A C36A N5A -178.74(18) . . . . ?
C41A C36A N5A C33A 178.68(17) . . . . ?
C43A C42A O4A C41A 174.96(19) . . . . ?
N1A C1A C2A C3A 2.2(9) . . . . ?
N1A C1A C2A C8A -176.0(9) . . . . ?
N1A C1A C5A O1A -3.0(10) . . . . ?
N1A C1A C5A O2A 178.5(9) . . . . ?
N1A C4A C12A C13A -90.4(10) . . . . ?
N1A C4A C12A N2A 98.1(10) . . . . ?
N2A C12A C13A C14A -0.8(2) . . . . ?
N2A C12A C13A C16A 179.1(2) . . . . ?
N2A C12A C4B C3B -103.4(10) . . . . ?
N2A C12A C4B N1B 59(3) . . . . ?
N2A C15A C20A C21A 171.92(18) . . . . ?
N2A C15A C20A N3A -5.2(3) . . . . ?
N3A C20A C21A C22A 1.3(3) . . . . ?
N3A C24A C25A C26A 176.9(2) . . . . ?
N3A C24A C25A N4A 4.1(2) . . . . ?
N4A C25A C26A C27A 0.3(2) . . . . ?
N4A C25A C26A C29A 179.64(18) . . . . ?
N4A C28A C33A C34A 112.0(2) . . . . ?
N4A C28A C33A N5A -68.7(3) . . . . ?
N5A C33A C34A C35A -1.2(2) . . . . ?
N5A C33A C34A C37A 175.81(18) . . . . ?
N5A C36A C41A O3A 7.3(3) . . . . ?
N5A C36A C41A O4A -172.19(17) . . . . ?
O1A C5A O2A C6A 1.0(3) . . . . ?
O1A C5A C1B C2B -148.2(15) . . . . ?
O1A C5A C1B N1B 28(3) . . . . ?
O2A C5A C1B C2B 21(2) . . . . ?
O2A C5A C1B N1B -162(3) . . . . ?
O3A C41A O4A C42A -0.9(3) . . . . ?
C1B C5A O2A C6A -168.4(9) . . . . ?
C1B C2B C3B C4B 0.3(13) . . . . ?
C1B C2B C3B C10B 178.3(12) . . . . ?
C1B C2B C8B C9B -77.8(15) . . . . ?
C2B C1B N1B C4B 5(4) . . . . ?
C2B C3B C4B C12A 166.4(9) . . . . ?
C2B C3B C4B N1B 3(3) . . . . ?
C2B C3B C10B C11B -91.0(11) . . . . ?
C3B C2B C8B C9B 102.2(11) . . . . ?
C3B C4B N1B C1B -5(4) . . . . ?
C4B C12A C13A C14A -178.6(5) . . . . ?
C4B C12A C13A C16A 1.4(6) . . . . ?
C4B C12A N2A C15A 179.0(7) . . . . ?
C4B C3B C10B C11B 86.7(11) . . . . ?
N1B C1B C2B C3B -3(3) . . . . ?
N1B C1B C2B C8B 177(3) . . . . ?
C8B C2B C3B C4B -179.7(9) . . . . ?
C8B C2B C3B C10B -1.7(15) . . . . ?
C10B C3B C4B C12A -11.7(15) . . . . ?
C10B C3B C4B N1B -175(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211011j_0m
_database_code_depnum_ccdc_archive 'CCDC 2419261'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N5 O4, 2(C3 H6 O)'
_chemical_formula_sum            'C49 H69 N5 O6'
_chemical_formula_weight         824.09
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1297(6)
_cell_length_b                   14.6354(7)
_cell_length_c                   15.2121(7)
_cell_angle_alpha                104.8440(10)
_cell_angle_beta                 113.2370(10)
_cell_angle_gamma                90.513(2)
_cell_volume                     2380.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      60.08
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27901
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.993
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7827
_reflns_number_total             8726
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0143(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.066
_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)+(0.0804P)²+0.7082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C48-C49 \\sim C48A-C49A 
 with sigma of 0.02 
 C49-O6 \\sim C49A-O6A 
 with sigma of 0.04 
 C47-C48 \\sim C47A-C48A 
 with sigma of 0.02 
 C48-O6 \\sim C48A-O6A 
 with sigma of 0.02 
 C47-O6 \\sim C47A-O6A 
 with sigma of 0.04 
 C47-C49 \\sim C47A-C49A 
 with sigma of 0.04 
 C29-C30 \\sim C29A-C30A 
 with sigma of 0.02 
 C26-C30 \\sim C26-C30A 
 with sigma of 0.04 
 C26-C29 \\sim C26-C29A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O6) 
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, 
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
4. Others 
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(C49A)=Sof(H49D)= 
 Sof(H49E)=Sof(H49F)=Sof(O6A)=1-FVAR(1) 
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)= 
 Sof(H49C)=Sof(O6)=FVAR(1) 
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2) 
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C29A(H29C,H29D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B, 
 H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A, 
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C47A(H47D,H47E,H47F), 
 C49A(H49D,H49E,H49F), C30A(H30D,H30E,H30F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8399(3) 0.7389(2) 0.6318(2) 0.1059(10) Uani 1 1 d . . . . .
H1A H 0.861143 0.735318 0.575315 0.159 Uiso 1 1 calc R U . . .
H1B H 0.771744 0.690344 0.611646 0.159 Uiso 1 1 calc R U . . .
H1C H 0.909582 0.727800 0.687176 0.159 Uiso 1 1 calc R U . . .
C2 C 0.80523(15) 0.83540(13) 0.66448(14) 0.0523(4) Uani 1 1 d . . . . .
H2A H 0.778729 0.837487 0.718661 0.063 Uiso 1 1 calc R U . . .
H2B H 0.876660 0.883751 0.691243 0.063 Uiso 1 1 calc R U . . .
C3 C 0.59718(13) 0.81935(11) 0.55893(11) 0.0369(3) Uani 1 1 d . . . . .
C4 C 0.50584(12) 0.83724(10) 0.47143(10) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.50619(12) 0.89271(9) 0.40981(10) 0.0311(3) Uani 1 1 d . . . . .
C6 C 0.38883(12) 0.87566(9) 0.33247(11) 0.0319(3) Uani 1 1 d . . . . .
C7 C 0.32020(12) 0.81034(9) 0.34902(10) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.61057(13) 0.95857(10) 0.42206(12) 0.0374(3) Uani 1 1 d . . . . .
H8A H 0.657447 0.990494 0.493938 0.045 Uiso 1 1 calc R U . . .
H8B H 0.578482 1.008440 0.388742 0.045 Uiso 1 1 calc R U . . .
C9 C 0.69516(16) 0.90765(13) 0.37898(15) 0.0532(4) Uani 1 1 d . . . . .
H9A H 0.649733 0.876681 0.307557 0.080 Uiso 1 1 calc R U . . .
H9B H 0.729408 0.859514 0.413088 0.080 Uiso 1 1 calc R U . . .
H9C H 0.760615 0.954059 0.388662 0.080 Uiso 1 1 calc R U . . .
C10 C 0.34606(15) 0.91416(12) 0.24361(12) 0.0425(4) Uani 1 1 d . . . . .
H10A H 0.389432 0.978656 0.263170 0.051 Uiso 1 1 calc R U . . .
H10B H 0.258760 0.920168 0.222568 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3659(2) 0.85184(18) 0.15604(15) 0.0719(6) Uani 1 1 d . . . . .
H11A H 0.331742 0.877995 0.099006 0.108 Uiso 1 1 calc R U . . .
H11B H 0.326021 0.787121 0.138018 0.108 Uiso 1 1 calc R U . . .
H11C H 0.452774 0.850123 0.174507 0.108 Uiso 1 1 calc R U . . .
C12 C 0.19422(12) 0.76778(9) 0.29031(10) 0.0306(3) Uani 1 1 d . . . . .
C13 C 0.08909(12) 0.81047(10) 0.26614(11) 0.0329(3) Uani 1 1 d . . . . .
C14 C -0.00898(12) 0.73763(10) 0.20188(10) 0.0323(3) Uani 1 1 d . . . . .
C15 C 0.04001(12) 0.65209(10) 0.19019(10) 0.0296(3) Uani 1 1 d . . . . .
C16 C 0.08190(14) 0.91414(11) 0.30672(13) 0.0429(4) Uani 1 1 d . . . . .
H16A H 0.024888 0.937400 0.252108 0.051 Uiso 1 1 calc R U . . .
H16B H 0.162501 0.950436 0.330909 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0409(2) 0.93362(15) 0.39124(17) 0.0676(6) Uani 1 1 d . . . . .
H17A H -0.041605 0.902188 0.366478 0.101 Uiso 1 1 calc R U . . .
H17B H 0.042504 1.002443 0.417147 0.101 Uiso 1 1 calc R U . . .
H17C H 0.095283 0.908821 0.444691 0.101 Uiso 1 1 calc R U . . .
C18 C -0.13900(13) 0.75526(11) 0.15800(12) 0.0403(3) Uani 1 1 d . . . . .
H18A H -0.174705 0.722151 0.085671 0.048 Uiso 1 1 calc R U . . .
H18B H -0.141688 0.824362 0.165799 0.048 Uiso 1 1 calc R U . . .
C19 C -0.21611(15) 0.72222(14) 0.20484(14) 0.0525(4) Uani 1 1 d . . . . .
H19A H -0.298565 0.737715 0.173946 0.079 Uiso 1 1 calc R U . . .
H19B H -0.181539 0.754454 0.276562 0.079 Uiso 1 1 calc R U . . .
H19C H -0.217936 0.653190 0.194222 0.079 Uiso 1 1 calc R U . . .
C20 C -0.01025(12) 0.55325(9) 0.13203(10) 0.0292(3) Uani 1 1 d . . . . .
C21 C -0.13065(12) 0.52580(10) 0.06472(11) 0.0338(3) Uani 1 1 d . . . . .
H21 H -0.186805 0.571120 0.057007 0.041 Uiso 1 1 calc R U . . .
C22 C -0.16692(13) 0.43145(10) 0.00936(11) 0.0352(3) Uani 1 1 d . . . . .
H22 H -0.248353 0.411493 -0.037597 0.042 Uiso 1 1 calc R U . . .
C23 C -0.08449(13) 0.36626(10) 0.02249(11) 0.0341(3) Uani 1 1 d . . . . .
H23 H -0.108211 0.301186 -0.015026 0.041 Uiso 1 1 calc R U . . .
C24 C 0.03407(12) 0.39795(9) 0.09185(10) 0.0308(3) Uani 1 1 d . . . . .
C25 C 0.13034(12) 0.33606(10) 0.10904(11) 0.0332(3) Uani 1 1 d . . . . .
C26 C 0.13220(14) 0.23843(11) 0.09329(15) 0.0484(4) Uani 1 1 d D . . . .
C27 C 0.25577(14) 0.22185(11) 0.12746(13) 0.0426(4) Uani 1 1 d . . . . .
C28 C 0.32484(12) 0.30941(10) 0.16316(11) 0.0327(3) Uani 1 1 d . . . . .
C29 C 0.0264(3) 0.16614(19) 0.0680(3) 0.0378(8) Uani 0.638(6) 1 d D . P A 1
H29A H -0.038940 0.199084 0.080854 0.045 Uiso 0.638(6) 1 calc R U P A 1
H29B H 0.052245 0.122340 0.110349 0.045 Uiso 0.638(6) 1 calc R U P A 1
C30 C -0.0199(3) 0.1099(2) -0.0416(2) 0.0485(9) Uani 0.638(6) 1 d D . P A 1
H30A H -0.044686 0.153666 -0.083082 0.073 Uiso 0.638(6) 1 calc R U P A 1
H30B H -0.089253 0.063694 -0.058639 0.073 Uiso 0.638(6) 1 calc R U P A 1
H30C H 0.044569 0.076147 -0.053480 0.073 Uiso 0.638(6) 1 calc R U P A 1
C31 C 0.30447(16) 0.12720(12) 0.12325(16) 0.0567(5) Uani 1 1 d . . . . .
H31A H 0.378334 0.133681 0.184840 0.068 Uiso 1 1 calc R U . . .
H31B H 0.243819 0.079910 0.120995 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3342(3) 0.09100(18) 0.0343(2) 0.0938(8) Uani 1 1 d . . . . .
H32A H 0.260908 0.082658 -0.027017 0.141 Uiso 1 1 calc R U . . .
H32B H 0.365867 0.029734 0.035304 0.141 Uiso 1 1 calc R U . . .
H32C H 0.395183 0.137031 0.036622 0.141 Uiso 1 1 calc R U . . .
C33 C 0.45582(12) 0.33647(9) 0.20962(10) 0.0318(3) Uani 1 1 d . . . . .
C34 C 0.53083(13) 0.38112(10) 0.17923(11) 0.0347(3) Uani 1 1 d . . . . .
C35 C 0.64861(13) 0.39860(10) 0.25559(11) 0.0338(3) Uani 1 1 d . . . . .
C36 C 0.64218(12) 0.36411(10) 0.33099(11) 0.0336(3) Uani 1 1 d . . . . .
C37 C 0.49196(15) 0.40401(13) 0.08139(13) 0.0480(4) Uani 1 1 d . . . . .
H37A H 0.526090 0.470088 0.093750 0.058 Uiso 1 1 calc R U . . .
H37B H 0.402745 0.400801 0.051160 0.058 Uiso 1 1 calc R U . . .
C38 C 0.53171(19) 0.33687(17) 0.00773(14) 0.0645(5) Uani 1 1 d . . . . .
H38A H 0.506165 0.356505 -0.053620 0.097 Uiso 1 1 calc R U . . .
H38B H 0.494569 0.271722 -0.007849 0.097 Uiso 1 1 calc R U . . .
H38C H 0.619935 0.339210 0.037305 0.097 Uiso 1 1 calc R U . . .
C39 C 0.75923(14) 0.44429(12) 0.25423(12) 0.0422(4) Uani 1 1 d . . . . .
H39A H 0.802293 0.494004 0.318284 0.051 Uiso 1 1 calc R U . . .
H39B H 0.733608 0.476013 0.200364 0.051 Uiso 1 1 calc R U . . .
C40 C 0.84622(16) 0.37448(15) 0.23833(15) 0.0562(5) Uani 1 1 d . . . . .
H40A H 0.803492 0.323394 0.176494 0.084 Uiso 1 1 calc R U . . .
H40B H 0.878088 0.347146 0.294648 0.084 Uiso 1 1 calc R U . . .
H40C H 0.913158 0.407869 0.233599 0.084 Uiso 1 1 calc R U . . .
C41 C 0.72569(13) 0.37110(12) 0.43231(11) 0.0402(4) Uani 1 1 d . . . . .
C42 C 0.91791(17) 0.43637(18) 0.56327(15) 0.0676(6) Uani 1 1 d . . . . .
H42A H 0.976885 0.492951 0.583034 0.081 Uiso 1 1 calc R U . . .
H42B H 0.872971 0.449673 0.606242 0.081 Uiso 1 1 calc R U . . .
C43 C 0.9818(2) 0.3550(2) 0.5783(2) 0.0868(8) Uani 1 1 d . . . . .
H43A H 1.024600 0.340675 0.534521 0.130 Uiso 1 1 calc R U . . .
H43B H 0.923934 0.299810 0.562618 0.130 Uiso 1 1 calc R U . . .
H43C H 1.040201 0.369243 0.647989 0.130 Uiso 1 1 calc R U . . .
N1 N 0.39188(10) 0.78825(8) 0.43322(9) 0.0321(3) Uani 1 1 d . . . . .
H1 H 0.369061 0.748652 0.459452 0.039 Uiso 1 1 calc R U . . .
N2 N 0.16247(10) 0.67195(8) 0.24478(8) 0.0301(3) Uani 1 1 d . . . . .
H2 H 0.213517 0.629222 0.249888 0.036 Uiso 1 1 calc R U . . .
N3 N 0.07043(10) 0.48974(8) 0.14567(8) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.24752(10) 0.37732(8) 0.15189(9) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.270219 0.438967 0.169779 0.037 Uiso 1 1 calc R U . . .
N5 N 0.52476(10) 0.32580(8) 0.30065(9) 0.0335(3) Uani 1 1 d . . . . .
H5 H 0.498324 0.298481 0.335072 0.040 Uiso 1 1 calc R U . . .
O1 O 0.70854(9) 0.85842(8) 0.58264(9) 0.0459(3) Uani 1 1 d . . . . .
O2 O 0.57669(11) 0.77085(12) 0.60550(10) 0.0664(4) Uani 1 1 d . . . . .
O3 O 0.83314(10) 0.41956(10) 0.45884(9) 0.0563(3) Uani 1 1 d . . . . .
O4 O 0.70001(11) 0.33981(10) 0.48917(9) 0.0568(3) Uani 1 1 d . . . . .
C44 C 0.58308(18) 0.64238(14) 0.31713(17) 0.0648(5) Uani 1 1 d . . . . .
H44A H 0.593822 0.708322 0.357901 0.097 Uiso 1 1 calc R U . . .
H44B H 0.575632 0.641938 0.250480 0.097 Uiso 1 1 calc R U . . .
H44C H 0.653169 0.611036 0.348555 0.097 Uiso 1 1 calc R U . . .
C45 C 0.47156(15) 0.59047(11) 0.30868(13) 0.0446(4) Uani 1 1 d . . . . .
C46 C 0.4774(2) 0.55571(15) 0.39354(17) 0.0686(6) Uani 1 1 d . . . . .
H46A H 0.535568 0.509240 0.403845 0.103 Uiso 1 1 calc R U . . .
H46B H 0.397376 0.525404 0.378930 0.103 Uiso 1 1 calc R U . . .
H46C H 0.503217 0.609483 0.453972 0.103 Uiso 1 1 calc R U . . .
O5 O 0.37873(11) 0.57762(9) 0.23383(10) 0.0544(3) Uani 1 1 d . . . . .
C47 C 0.6501(9) 0.0935(10) 0.2109(14) 0.191(6) Uani 0.516(13) 1 d D U P B 1
H47A H 0.622131 0.114921 0.264184 0.286 Uiso 0.516(13) 1 calc R U P B 1
H47B H 0.610462 0.029160 0.170078 0.286 Uiso 0.516(13) 1 calc R U P B 1
H47C H 0.630045 0.137079 0.168991 0.286 Uiso 0.516(13) 1 calc R U P B 1
C48 C 0.7817(10) 0.0925(10) 0.2549(8) 0.130(4) Uani 0.516(13) 1 d D U P B 1
C49 C 0.8396(8) 0.1512(6) 0.3568(5) 0.099(2) Uani 0.516(13) 1 d D U P B 1
H49A H 0.848318 0.218154 0.357815 0.148 Uiso 0.516(13) 1 calc R U P B 1
H49B H 0.919674 0.132153 0.389087 0.148 Uiso 0.516(13) 1 calc R U P B 1
H49C H 0.790243 0.143152 0.392662 0.148 Uiso 0.516(13) 1 calc R U P B 1
O6 O 0.8421(10) 0.0508(11) 0.2156(6) 0.204(6) Uani 0.516(13) 1 d D U P B 1
C47A C 0.6712(8) 0.1313(7) 0.1578(9) 0.137(5) Uani 0.484(13) 1 d D U P B 2
H47D H 0.606829 0.081820 0.143866 0.206 Uiso 0.484(13) 1 calc R U P B 2
H47E H 0.682661 0.127383 0.096685 0.206 Uiso 0.484(13) 1 calc R U P B 2
H47F H 0.648697 0.194126 0.181271 0.206 Uiso 0.484(13) 1 calc R U P B 2
C48A C 0.7831(9) 0.1174(7) 0.2341(9) 0.113(4) Uani 0.484(13) 1 d D U P B 2
C49A C 0.762(2) 0.1313(11) 0.3226(14) 0.208(8) Uani 0.484(13) 1 d D U P B 2
H49D H 0.734838 0.194089 0.338616 0.312 Uiso 0.484(13) 1 calc R U P B 2
H49E H 0.836352 0.127655 0.378253 0.312 Uiso 0.484(13) 1 calc R U P B 2
H49F H 0.698748 0.081774 0.311506 0.312 Uiso 0.484(13) 1 calc R U P B 2
O6A O 0.8634(12) 0.1002(11) 0.2138(13) 0.238(7) Uani 0.484(13) 1 d D U P B 2
C29A C 0.0261(5) 0.1578(4) 0.0125(6) 0.0476(15) Uani 0.362(6) 1 d D . P A 2
H29C H -0.022701 0.180034 -0.045822 0.057 Uiso 0.362(6) 1 calc R U P A 2
H29D H 0.058905 0.099191 -0.010442 0.057 Uiso 0.362(6) 1 calc R U P A 2
C30A C -0.0491(6) 0.1402(4) 0.0673(5) 0.066(2) Uani 0.362(6) 1 d D . P A 2
H30D H -0.117888 0.091660 0.021985 0.099 Uiso 0.362(6) 1 calc R U P A 2
H30E H -0.078866 0.199529 0.090798 0.099 Uiso 0.362(6) 1 calc R U P A 2
H30F H 0.000788 0.118029 0.124415 0.099 Uiso 0.362(6) 1 calc R U P A 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.452(2) . ?
C3 C4 1.445(2) . ?
C3 O1 1.3334(17) . ?
C3 O2 1.2086(19) . ?
C4 C5 1.389(2) . ?
C4 N1 1.3775(17) . ?
C5 C6 1.412(2) . ?
C5 C8 1.5056(19) . ?
C6 C7 1.3946(19) . ?
C6 C10 1.502(2) . ?
C7 C12 1.4635(19) . ?
C7 N1 1.3563(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3834(19) . ?
C12 N2 1.3701(17) . ?
C13 C14 1.426(2) . ?
C13 C16 1.502(2) . ?
C14 C15 1.3909(19) . ?
C14 C18 1.5048(19) . ?
C15 C20 1.4662(19) . ?
C15 N2 1.3696(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3934(19) . ?
C20 N3 1.3490(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 C25 1.4669(19) . ?
C24 N3 1.3455(18) . ?
C25 C26 1.389(2) . ?
C25 N4 1.3645(17) . ?
C26 C27 1.426(2) . ?
C26 C29 1.514(3) . ?
C26 C29A 1.594(6) . ?
C27 C28 1.380(2) . ?
C27 C31 1.507(2) . ?
C28 C33 1.4629(19) . ?
C28 N4 1.3690(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(2) . ?
C33 N5 1.3567(18) . ?
C34 C35 1.410(2) . ?
C34 C37 1.502(2) . ?
C35 C36 1.394(2) . ?
C35 C39 1.504(2) . ?
C36 C41 1.448(2) . ?
C36 N5 1.3749(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.3365(18) . ?
C41 O4 1.2116(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.445(4) . ?
C42 O3 1.466(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.489(2) . ?
C45 C46 1.482(3) . ?
C45 O5 1.214(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.469(11) . ?
C48 C49 1.443(11) . ?
C48 O6 1.197(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C47A C48A 1.454(11) . ?
C48A C49A 1.436(13) . ?
C48A O6A 1.144(12) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.515(9) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C2 C1 111.57(17) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
O1 C3 C4 114.09(13) . . ?
O2 C3 C4 123.76(14) . . ?
O2 C3 O1 122.11(14) . . ?
C5 C4 C3 134.05(13) . . ?
N1 C4 C3 117.79(12) . . ?
N1 C4 C5 108.10(12) . . ?
C4 C5 C6 106.73(12) . . ?
C4 C5 C8 127.19(13) . . ?
C6 C5 C8 126.07(13) . . ?
C5 C6 C10 127.04(13) . . ?
C7 C6 C5 107.62(12) . . ?
C7 C6 C10 125.19(13) . . ?
C6 C7 C12 129.74(13) . . ?
N1 C7 C6 107.91(12) . . ?
N1 C7 C12 122.33(12) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C5 C8 C9 113.25(12) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.0 . . ?
C6 C10 H10B 109.0 . . ?
C6 C10 C11 112.97(14) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 130.04(12) . . ?
N2 C12 C7 122.41(12) . . ?
N2 C12 C13 107.50(12) . . ?
C12 C13 C14 107.60(12) . . ?
C12 C13 C16 125.01(13) . . ?
C14 C13 C16 127.29(13) . . ?
C13 C14 C18 124.07(13) . . ?
C15 C14 C13 106.93(12) . . ?
C15 C14 C18 128.99(13) . . ?
C14 C15 C20 134.21(13) . . ?
N2 C15 C14 107.58(12) . . ?
N2 C15 C20 118.17(12) . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
C13 C16 C17 113.20(15) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 108.7 . . ?
C14 C18 H18B 108.7 . . ?
C14 C18 C19 114.19(13) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.57(12) . . ?
N3 C20 C15 114.80(12) . . ?
N3 C20 C21 121.59(12) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.81(13) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.84(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.56(13) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 123.32(12) . . ?
N3 C24 C23 122.05(12) . . ?
N3 C24 C25 114.58(12) . . ?
C26 C25 C24 134.23(13) . . ?
N4 C25 C24 118.41(12) . . ?
N4 C25 C26 107.34(12) . . ?
C25 C26 C27 107.27(13) . . ?
C25 C26 C29 125.98(17) . . ?
C25 C26 C29A 126.0(2) . . ?
C27 C26 C29 125.32(16) . . ?
C27 C26 C29A 121.8(2) . . ?
C26 C27 C31 127.42(14) . . ?
C28 C27 C26 107.20(13) . . ?
C28 C27 C31 125.35(14) . . ?
C27 C28 C33 131.60(13) . . ?
N4 C28 C27 107.69(12) . . ?
N4 C28 C33 120.68(12) . . ?
C26 C29 H29A 109.9 . . ?
C26 C29 H29B 109.9 . . ?
C26 C29 C30 109.1(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.0 . . ?
C27 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C27 112.74(18) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 130.68(13) . . ?
N5 C33 C28 121.30(12) . . ?
N5 C33 C34 107.85(12) . . ?
C33 C34 C35 107.74(13) . . ?
C33 C34 C37 125.48(13) . . ?
C35 C34 C37 126.77(13) . . ?
C34 C35 C39 126.19(13) . . ?
C36 C35 C34 106.64(12) . . ?
C36 C35 C39 127.17(13) . . ?
C35 C36 C41 133.91(13) . . ?
N5 C36 C35 108.03(12) . . ?
N5 C36 C41 117.55(12) . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
C34 C37 C38 113.20(15) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 108.8 . . ?
C35 C39 H39B 108.8 . . ?
C35 C39 C40 113.64(14) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 113.20(13) . . ?
O4 C41 C36 123.84(14) . . ?
O4 C41 O3 122.89(14) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C43 C42 O3 111.3(2) . . ?
O3 C42 H42A 109.4 . . ?
O3 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 H1 125.2 . . ?
C7 N1 C4 109.64(12) . . ?
C7 N1 H1 125.2 . . ?
C12 N2 H2 124.8 . . ?
C15 N2 C12 110.37(11) . . ?
C15 N2 H2 124.8 . . ?
C24 N3 C20 119.14(12) . . ?
C25 N4 C28 110.50(11) . . ?
C25 N4 H4 124.8 . . ?
C28 N4 H4 124.8 . . ?
C33 N5 C36 109.72(12) . . ?
C33 N5 H5 125.1 . . ?
C36 N5 H5 125.1 . . ?
C3 O1 C2 116.28(13) . . ?
C41 O3 C42 115.77(13) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C46 C45 C44 118.29(18) . . ?
O5 C45 C44 120.20(18) . . ?
O5 C45 C46 121.51(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 113.1(9) . . ?
O6 C48 C47 127.6(11) . . ?
O6 C48 C49 119.3(10) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C48A C47A H47E 109.5 . . ?
C48A C47A H47F 109.5 . . ?
C49A C48A C47A 105.9(10) . . ?
O6A C48A C47A 118.7(14) . . ?
O6A C48A C49A 135.4(15) . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C26 C29A H29C 110.9 . . ?
C26 C29A H29D 110.9 . . ?
H29C C29A H29D 108.9 . . ?
C30A C29A C26 104.2(5) . . ?
C30A C29A H29C 110.9 . . ?
C30A C29A H29D 110.9 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

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 H1 O4 0.88 2.00 2.8781(16) 174.2 2_666 yes
N5 H5 O2 0.88 1.94 2.8184(17) 172.5 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 O1 C3 78.9(2) . . . . ?
C3 C4 C5 C6 176.60(15) . . . . ?
C3 C4 C5 C8 -3.4(2) . . . . ?
C3 C4 N1 C7 -177.02(12) . . . . ?
C4 C3 O1 C2 -174.58(14) . . . . ?
C4 C5 C6 C7 -0.01(15) . . . . ?
C4 C5 C6 C10 -175.76(13) . . . . ?
C4 C5 C8 C9 84.01(19) . . . . ?
C5 C4 N1 C7 0.41(15) . . . . ?
C5 C6 C7 C12 -178.84(13) . . . . ?
C5 C6 C7 N1 0.26(15) . . . . ?
C5 C6 C10 C11 87.9(2) . . . . ?
C6 C5 C8 C9 -96.02(18) . . . . ?
C6 C7 C12 C13 -60.9(2) . . . . ?
C6 C7 C12 N2 116.33(16) . . . . ?
C6 C7 N1 C4 -0.41(15) . . . . ?
C7 C6 C10 C11 -87.19(19) . . . . ?
C7 C12 C13 C14 176.20(14) . . . . ?
C7 C12 C13 C16 -7.3(2) . . . . ?
C7 C12 N2 C15 -176.44(12) . . . . ?
C8 C5 C6 C7 -179.98(12) . . . . ?
C8 C5 C6 C10 4.3(2) . . . . ?
C10 C6 C7 C12 -3.0(2) . . . . ?
C10 C6 C7 N1 176.11(13) . . . . ?
C12 C7 N1 C4 178.76(12) . . . . ?
C12 C13 C14 C15 0.87(16) . . . . ?
C12 C13 C14 C18 -179.34(13) . . . . ?
C12 C13 C16 C17 -99.74(19) . . . . ?
C13 C12 N2 C15 1.31(15) . . . . ?
C13 C14 C15 C20 -177.42(14) . . . . ?
C13 C14 C15 N2 -0.07(15) . . . . ?
C13 C14 C18 C19 -106.58(17) . . . . ?
C14 C13 C16 C17 76.1(2) . . . . ?
C14 C15 C20 C21 4.9(2) . . . . ?
C14 C15 C20 N3 -177.35(14) . . . . ?
C14 C15 N2 C12 -0.76(15) . . . . ?
C15 C14 C18 C19 73.2(2) . . . . ?
C15 C20 C21 C22 176.20(12) . . . . ?
C15 C20 N3 C24 -176.77(11) . . . . ?
C16 C13 C14 C15 -175.57(14) . . . . ?
C16 C13 C14 C18 4.2(2) . . . . ?
C18 C14 C15 C20 2.8(3) . . . . ?
C18 C14 C15 N2 -179.86(14) . . . . ?
C20 C15 N2 C12 177.08(11) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C21 C20 N3 C24 1.02(19) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 -177.36(13) . . . . ?
C22 C23 C24 N3 -0.3(2) . . . . ?
C23 C24 C25 C26 -23.1(3) . . . . ?
C23 C24 C25 N4 158.65(13) . . . . ?
C23 C24 N3 C20 -0.1(2) . . . . ?
C24 C25 C26 C27 -178.97(16) . . . . ?
C24 C25 C26 C29 -12.1(3) . . . . ?
C24 C25 C26 C29A 25.7(4) . . . . ?
C24 C25 N4 C28 179.40(12) . . . . ?
C25 C24 N3 C20 177.12(12) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C25 C26 C27 C31 -177.85(18) . . . . ?
C25 C26 C29 C30 106.1(3) . . . . ?
C25 C26 C29A C30A -91.0(5) . . . . ?
C26 C25 N4 C28 0.74(17) . . . . ?
C26 C27 C28 C33 177.95(16) . . . . ?
C26 C27 C28 N4 0.16(19) . . . . ?
C26 C27 C31 C32 96.7(2) . . . . ?
C27 C26 C29 C30 -89.3(3) . . . . ?
C27 C26 C29A C30A 117.0(3) . . . . ?
C27 C28 C33 C34 118.4(2) . . . . ?
C27 C28 C33 N5 -66.8(2) . . . . ?
C27 C28 N4 C25 -0.57(17) . . . . ?
C28 C27 C31 C32 -81.1(2) . . . . ?
C28 C33 C34 C35 174.69(14) . . . . ?
C28 C33 C34 C37 -6.5(2) . . . . ?
C28 C33 N5 C36 -174.67(12) . . . . ?
C29 C26 C27 C28 -166.7(2) . . . . ?
C29 C26 C27 C31 15.2(3) . . . . ?
C31 C27 C28 C33 -3.9(3) . . . . ?
C31 C27 C28 N4 178.35(16) . . . . ?
C33 C28 N4 C25 -178.64(13) . . . . ?
C33 C34 C35 C36 -0.11(16) . . . . ?
C33 C34 C35 C39 179.03(14) . . . . ?
C33 C34 C37 C38 -104.37(18) . . . . ?
C34 C33 N5 C36 1.19(15) . . . . ?
C34 C35 C36 C41 -170.54(16) . . . . ?
C34 C35 C36 N5 0.83(16) . . . . ?
C34 C35 C39 C40 -106.18(17) . . . . ?
C35 C34 C37 C38 74.2(2) . . . . ?
C35 C36 C41 O3 -1.5(3) . . . . ?
C35 C36 C41 O4 175.60(17) . . . . ?
C35 C36 N5 C33 -1.27(16) . . . . ?
C36 C35 C39 C40 72.8(2) . . . . ?
C36 C41 O3 C42 174.79(16) . . . . ?
C37 C34 C35 C36 -178.89(15) . . . . ?
C37 C34 C35 C39 0.3(2) . . . . ?
C39 C35 C36 C41 10.3(3) . . . . ?
C39 C35 C36 N5 -178.30(14) . . . . ?
C41 C36 N5 C33 171.73(13) . . . . ?
C43 C42 O3 C41 83.0(2) . . . . ?
N1 C4 C5 C6 -0.24(15) . . . . ?
N1 C4 C5 C8 179.73(12) . . . . ?
N1 C7 C12 C13 120.15(17) . . . . ?
N1 C7 C12 N2 -62.65(18) . . . . ?
N2 C12 C13 C14 -1.32(15) . . . . ?
N2 C12 C13 C16 175.22(13) . . . . ?
N2 C15 C20 C21 -172.23(12) . . . . ?
N2 C15 C20 N3 5.52(17) . . . . ?
N3 C20 C21 C22 -1.4(2) . . . . ?
N3 C24 C25 C26 159.64(18) . . . . ?
N3 C24 C25 N4 -18.57(18) . . . . ?
N4 C25 C26 C27 -0.62(19) . . . . ?
N4 C25 C26 C29 166.2(2) . . . . ?
N4 C25 C26 C29A -155.9(4) . . . . ?
N4 C28 C33 C34 -64.0(2) . . . . ?
N4 C28 C33 N5 110.76(15) . . . . ?
N5 C33 C34 C35 -0.65(16) . . . . ?
N5 C33 C34 C37 178.14(14) . . . . ?
N5 C36 C41 O3 -172.27(13) . . . . ?
N5 C36 C41 O4 4.9(2) . . . . ?
O1 C3 C4 C5 -5.9(2) . . . . ?
O1 C3 C4 N1 170.68(12) . . . . ?
O2 C3 C4 C5 176.37(17) . . . . ?
O2 C3 C4 N1 -7.0(2) . . . . ?
O2 C3 O1 C2 3.2(2) . . . . ?
O4 C41 O3 C42 -2.4(3) . . . . ?
C29A C26 C27 C28 156.8(4) . . . . ?
C29A C26 C27 C31 -21.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211028f_0m
_database_code_depnum_ccdc_archive 'CCDC 2419264'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N5 O4, C5 H5 O'
_chemical_formula_sum            'C48 H62 N5 O5'
_chemical_formula_weight         789.02
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1319(6)
_cell_length_b                   14.3099(7)
_cell_length_c                   15.1788(7)
_cell_angle_alpha                102.7380(10)
_cell_angle_beta                 110.4360(10)
_cell_angle_gamma                93.011(2)
_cell_volume                     2384.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      61.04
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53638
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.086
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8687
_reflns_number_total             10992
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         10992
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1379P)²+0.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2143
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C16-C15 \\sim C16A-C15A 
 with sigma of 0.02 
 C26-C31 \\sim C26A-C31A 
 with sigma of 0.04 
 C12-C15 \\sim C12A-C15A 
 with sigma of 0.02 
 C13-C18 \\sim C13A-C18A 
 with sigma of 0.04 
 C17-C18 \\sim C17A-C18A 
 with sigma of 0.02 
 C12-C16 \\sim C12A-C16A 
 with sigma of 0.04 
 C25-C29 \\sim C25A-C29A 
 with sigma of 0.04 
 C11-C15 \\sim C11-C15A 
 with sigma of 0.04 
 C30-C31 \\sim C30A-C31A 
 with sigma of 0.02 
 C28-C29 \\sim C28A-C29A 
 with sigma of 0.02 
 C13-C15 \\sim C13A-C15A 
 with sigma of 0.04 
 C11-C13 \\sim C11-C13A 
 with sigma of 0.04 
 C14-C12 \\sim C14-C12A 
 with sigma of 0.04 
 C14-C17 \\sim C14-C17A 
 with sigma of 0.04 
 C13-C12 \\sim C13A-C12A 
 with sigma of 0.02 
 C11-C12 \\sim C11-C12A 
 with sigma of 0.02 
 C14-C13 \\sim C14-C13A 
 with sigma of 0.02 
 C13-C17 \\sim C13A-C17A 
 with sigma of 0.02 
 C12-C17 \\sim C12A-C17A 
 with sigma of 0.04 
 O2-C1 \\sim O2A-C1A 
 with sigma of 0.04 
 C2-C52 \\sim C2A-C52 
 with sigma of 0.04 
 O2-C2 \\sim O2A-C2A 
 with sigma of 0.02 
 O2-C52 \\sim O2A-C52 
 with sigma of 0.02 
 C2-C1 \\sim C2A-C1A 
 with sigma of 0.02 
 C25-C28 \\sim C25A-C28A 
 with sigma of 0.02 
 C25-C30 \\sim C25A-C30A 
 with sigma of 0.04 
 C24-C25 \\sim C24-C25A 
 with sigma of 0.02 
 C27-C26 \\sim C27-C26A 
 with sigma of 0.02 
 C26-C25 \\sim C26A-C25A 
 with sigma of 0.02 
 C24-C26 \\sim C24-C26A 
 with sigma of 0.04 
 C26-C30 \\sim C26A-C30A 
 with sigma of 0.02 
 C24-C28 \\sim C24-C28A 
 with sigma of 0.04 
 C27-C25 \\sim C27-C25A 
 with sigma of 0.04 
 C27-C30 \\sim C27-C30A 
 with sigma of 0.04 
 C26-C28 \\sim C26A-C28A 
 with sigma of 0.04 
3. Uiso/Uaniso restraints and constraints 
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C2) 
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2A) \\sim Ueq, 
Uanis(O2) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 
0.01 and sigma for terminal atoms of 0.02 
4. Others 
 Sof(C12A)=Sof(C13A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)= 
 Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18D)= 
 Sof(H18E)=Sof(H18F)=1-FVAR(1) 
 Sof(C12)=Sof(C13)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)= 
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)= 
 FVAR(1) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O2A)= 
 1-FVAR(2) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O2)=FVAR(2) 
 Sof(C25A)=Sof(C26A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)= 
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31D)= 
 Sof(H31E)=Sof(H31F)=1-FVAR(3) 
 Sof(C25)=Sof(C26)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)= 
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)= 
 FVAR(3) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C2A(H2AA,H2AB), C7(H7A,H7B), C9(H9A,H9B), C15(H15A,H15B), 
 C15A(H15C,H15D), C17(H17A,H17B), C17A(H17C,H17D), C28(H28A,H28B), C28A(H28C, 
 H28D), C30(H30A,H30B), C30A(H30C,H30D), C36(H36A,H36B), C38(H38A,H38B), 
 C41(H41A,H41B) 
5.b Aromatic/amide H refined with riding coordinates: 
 C20(H20), C21(H21), C22(H22), N1(H1), N2(H2), N4(H4), N5(H5), C44(H44), 
 C45(H45) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), 
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C18(H18A,H18B,H18C), C18A(H18D,H18E, 
 H18F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C31(H31A,H31B,H31C), 
 C31A(H31D,H31E,H31F), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C42(H42A,H42B, 
 H42C), C47(H47A,H47B,H47C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9947(7) 0.6664(4) 0.4697(4) 0.131(2) Uani 0.738(8) 1 d D U P A 1
H1A H 0.994848 0.668385 0.405577 0.197 Uiso 0.738(8) 1 calc R U P A 1
H1B H 1.071033 0.650184 0.508549 0.197 Uiso 0.738(8) 1 calc R U P A 1
H1C H 0.982712 0.729819 0.502690 0.197 Uiso 0.738(8) 1 calc R U P A 1
C1A C 0.8242(10) 0.5523(8) 0.3931(8) 0.088(4) Uani 0.262(8) 1 d D U P A 2
H1AA H 0.831490 0.544333 0.329665 0.132 Uiso 0.262(8) 1 calc R U P A 2
H1AB H 0.744378 0.566674 0.387827 0.132 Uiso 0.262(8) 1 calc R U P A 2
H1AC H 0.837509 0.492491 0.414175 0.132 Uiso 0.262(8) 1 calc R U P A 2
C2 C 0.8966(5) 0.5915(4) 0.4578(3) 0.0786(16) Uani 0.738(8) 1 d D U P A 1
H2A H 0.819622 0.606755 0.417132 0.094 Uiso 0.738(8) 1 calc R U P A 1
H2B H 0.908594 0.527293 0.424507 0.094 Uiso 0.738(8) 1 calc R U P A 1
C2A C 0.9154(14) 0.6346(10) 0.4665(9) 0.071(4) Uani 0.262(8) 1 d D U P A 2
H2AA H 0.994020 0.628653 0.461478 0.086 Uiso 0.262(8) 1 calc R U P A 2
H2AB H 0.892284 0.697313 0.454481 0.086 Uiso 0.262(8) 1 calc R U P A 2
C3 C 0.83471(14) 0.64606(12) 0.68230(12) 0.0467(3) Uani 1 1 d . . . . .
C4 C 0.91025(13) 0.60823(11) 0.75374(12) 0.0445(3) Uani 1 1 d . . . . .
C5 C 0.86835(14) 0.62461(11) 0.83119(12) 0.0459(3) Uani 1 1 d . . . . .
C6 C 0.76965(13) 0.67226(11) 0.80450(11) 0.0435(3) Uani 1 1 d . . . . .
C7 C 1.01693(15) 0.55995(14) 0.75192(14) 0.0541(4) Uani 1 1 d . . . . .
H7A H 0.994989 0.511626 0.688673 0.065 Uiso 1 1 calc R U . . .
H7B H 1.038748 0.524740 0.803494 0.065 Uiso 1 1 calc R U . . .
C8 C 1.12424(16) 0.62879(18) 0.76648(17) 0.0695(6) Uani 1 1 d . . . . .
H8A H 1.106590 0.658565 0.711694 0.104 Uiso 1 1 calc R U . . .
H8B H 1.191820 0.593122 0.770157 0.104 Uiso 1 1 calc R U . . .
H8C H 1.143914 0.679335 0.827031 0.104 Uiso 1 1 calc R U . . .
C9 C 0.92082(19) 0.59725(16) 0.92560(15) 0.0654(5) Uani 1 1 d . . . . .
H9A H 0.941051 0.530779 0.912327 0.078 Uiso 1 1 calc R U . . .
H9B H 0.860441 0.596904 0.955725 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0318(2) 0.6654(2) 0.99728(16) 0.0794(6) Uani 1 1 d . . . . .
H10A H 1.093760 0.663212 0.969587 0.119 Uiso 1 1 calc R U . . .
H10B H 1.060230 0.645422 1.058188 0.119 Uiso 1 1 calc R U . . .
H10C H 1.012756 0.731596 1.010184 0.119 Uiso 1 1 calc R U . . .
C11 C 0.68748(14) 0.69891(11) 0.85502(12) 0.0461(3) Uani 1 1 d D . . . .
C12 C 0.6542(4) 0.7906(3) 0.8880(3) 0.0353(8) Uani 0.472(5) 1 d D . P B 1
C12A C 0.6917(4) 0.7798(3) 0.9250(4) 0.0489(9) Uani 0.528(5) 1 d D . P B 2
C13 C 0.5635(5) 0.7708(3) 0.9237(4) 0.0405(10) Uani 0.472(5) 1 d D . P B 1
C13A C 0.5972(4) 0.7627(3) 0.9581(3) 0.0443(10) Uani 0.528(5) 1 d D . P B 2
C14 C 0.54271(13) 0.66830(10) 0.90930(10) 0.0388(3) Uani 1 1 d D . . . .
C15 C 0.7167(3) 0.8860(2) 0.8977(3) 0.0436(10) Uani 0.472(5) 1 d D . P B 1
H15A H 0.667473 0.936012 0.911747 0.052 Uiso 0.472(5) 1 calc R U P B 1
H15B H 0.721719 0.886727 0.834088 0.052 Uiso 0.472(5) 1 calc R U P B 1
C15A C 0.7824(5) 0.8703(3) 0.9594(4) 0.0720(13) Uani 0.528(5) 1 d D . P B 2
H15C H 0.802063 0.899266 1.029520 0.086 Uiso 0.528(5) 1 calc R U P B 2
H15D H 0.856331 0.853271 0.949998 0.086 Uiso 0.528(5) 1 calc R U P B 2
C16 C 0.8424(6) 0.9155(5) 0.9758(4) 0.109(3) Uani 0.472(5) 1 d D U P B 1
H16A H 0.870331 0.983123 0.982410 0.164 Uiso 0.472(5) 1 calc R U P B 1
H16B H 0.896261 0.873928 0.956751 0.164 Uiso 0.472(5) 1 calc R U P B 1
H16C H 0.840944 0.908186 1.038086 0.164 Uiso 0.472(5) 1 calc R U P B 1
C16A C 0.7334(6) 0.9404(6) 0.9037(6) 0.116(2) Uani 0.528(5) 1 d D U P B 2
H16D H 0.750827 0.927704 0.844176 0.175 Uiso 0.528(5) 1 calc R U P B 2
H16E H 0.769398 1.006105 0.943174 0.175 Uiso 0.528(5) 1 calc R U P B 2
H16F H 0.647137 0.933985 0.886719 0.175 Uiso 0.528(5) 1 calc R U P B 2
C17 C 0.5006(6) 0.8458(3) 0.9666(4) 0.0646(13) Uani 0.472(5) 1 d D . P B 1
H17A H 0.492733 0.898512 0.933056 0.077 Uiso 0.472(5) 1 calc R U P B 1
H17B H 0.419510 0.815650 0.954302 0.077 Uiso 0.472(5) 1 calc R U P B 1
C17A C 0.5583(4) 0.8367(3) 1.0235(4) 0.0591(11) Uani 0.528(5) 1 d D . P B 2
H17C H 0.619534 0.894666 1.051751 0.071 Uiso 0.528(5) 1 calc R U P B 2
H17D H 0.555616 0.810269 1.077889 0.071 Uiso 0.528(5) 1 calc R U P B 2
C18 C 0.5613(6) 0.8868(4) 1.0699(4) 0.0869(18) Uani 0.472(5) 1 d D . P B 1
H18A H 0.642173 0.915878 1.082857 0.130 Uiso 0.472(5) 1 calc R U P B 1
H18B H 0.564770 0.835778 1.104104 0.130 Uiso 0.472(5) 1 calc R U P B 1
H18C H 0.518137 0.936662 1.092779 0.130 Uiso 0.472(5) 1 calc R U P B 1
C18A C 0.4364(5) 0.8692(3) 0.9760(3) 0.0715(14) Uani 0.528(5) 1 d D . P B 2
H18D H 0.440695 0.903738 0.927967 0.107 Uiso 0.528(5) 1 calc R U P B 2
H18E H 0.416078 0.912232 1.026179 0.107 Uiso 0.528(5) 1 calc R U P B 2
H18F H 0.375297 0.812275 0.943719 0.107 Uiso 0.528(5) 1 calc R U P B 2
C19 C 0.45307(12) 0.60290(9) 0.91867(9) 0.0346(3) Uani 1 1 d . . . . .
C20 C 0.39900(13) 0.62790(10) 0.98671(10) 0.0399(3) Uani 1 1 d . . . . .
H20 H 0.416861 0.691189 1.028764 0.048 Uiso 1 1 calc R U . . .
C21 C 0.31941(13) 0.55876(11) 0.99131(10) 0.0416(3) Uani 1 1 d . . . . .
H21 H 0.281883 0.574143 1.037079 0.050 Uiso 1 1 calc R U . . .
C22 C 0.29397(13) 0.46731(11) 0.92978(10) 0.0401(3) Uani 1 1 d . . . . .
H22 H 0.238524 0.419417 0.932132 0.048 Uiso 1 1 calc R U . . .
C23 C 0.35144(12) 0.44636(10) 0.86371(10) 0.0353(3) Uani 1 1 d . . . . .
C24 C 0.33690(13) 0.35017(10) 0.79925(11) 0.0396(3) Uani 1 1 d D . . . .
C25 C 0.2717(2) 0.26148(14) 0.78537(18) 0.0372(5) Uani 0.774(4) 1 d D . P C 1
C25A C 0.2290(6) 0.2788(5) 0.7411(5) 0.0342(15) Uani 0.226(4) 1 d D . P C 2
C26 C 0.3043(2) 0.19199(14) 0.71940(18) 0.0405(5) Uani 0.774(4) 1 d D . P C 1
C26A C 0.2571(6) 0.2104(4) 0.6720(5) 0.0374(16) Uani 0.226(4) 1 d D . P C 2
C27 C 0.38821(14) 0.23940(11) 0.69561(12) 0.0441(3) Uani 1 1 d D . . . .
C28 C 0.1799(2) 0.23976(15) 0.82633(18) 0.0520(6) Uani 0.774(4) 1 d D . P C 1
H28A H 0.213003 0.268529 0.897456 0.062 Uiso 0.774(4) 1 calc R U P C 1
H28B H 0.163580 0.168773 0.815398 0.062 Uiso 0.774(4) 1 calc R U P C 1
C28A C 0.1134(7) 0.2716(5) 0.7578(6) 0.052(2) Uani 0.226(4) 1 d D . P C 2
H28C H 0.048603 0.239879 0.695037 0.063 Uiso 0.226(4) 1 calc R U P C 2
H28D H 0.096585 0.337813 0.779728 0.063 Uiso 0.226(4) 1 calc R U P C 2
C29 C 0.0642(2) 0.2770(2) 0.7833(2) 0.0717(9) Uani 0.774(4) 1 d D . P C 1
H29A H 0.031000 0.249663 0.712711 0.108 Uiso 0.774(4) 1 calc R U P C 1
H29B H 0.078340 0.347723 0.797629 0.108 Uiso 0.774(4) 1 calc R U P C 1
H29C H 0.008071 0.257723 0.811573 0.108 Uiso 0.774(4) 1 calc R U P C 1
C29A C 0.1122(10) 0.2157(7) 0.8319(7) 0.066(3) Uani 0.226(4) 1 d D . P C 2
H29D H 0.111714 0.146768 0.804850 0.099 Uiso 0.226(4) 1 calc R U P C 2
H29E H 0.040943 0.224330 0.847571 0.099 Uiso 0.226(4) 1 calc R U P C 2
H29F H 0.183142 0.239938 0.891191 0.099 Uiso 0.226(4) 1 calc R U P C 2
C30 C 0.2531(2) 0.08717(17) 0.6770(2) 0.0585(7) Uani 0.774(4) 1 d D . P C 1
H30A H 0.243804 0.059695 0.728805 0.070 Uiso 0.774(4) 1 calc R U P C 1
H30B H 0.309734 0.052162 0.653352 0.070 Uiso 0.774(4) 1 calc R U P C 1
C30A C 0.1827(8) 0.1173(6) 0.6033(6) 0.056(2) Uani 0.226(4) 1 d D . P C 2
H30C H 0.097782 0.125474 0.585178 0.067 Uiso 0.226(4) 1 calc R U P C 2
H30D H 0.200390 0.105175 0.543117 0.067 Uiso 0.226(4) 1 calc R U P C 2
C31 C 0.1342(3) 0.0704(3) 0.5940(3) 0.0976(14) Uani 0.774(4) 1 d D U P C 1
H31A H 0.141291 0.101609 0.544525 0.146 Uiso 0.774(4) 1 calc R U P C 1
H31B H 0.075116 0.098045 0.618562 0.146 Uiso 0.774(4) 1 calc R U P C 1
H31C H 0.109216 0.000751 0.565290 0.146 Uiso 0.774(4) 1 calc R U P C 1
C31A C 0.2020(13) 0.0315(8) 0.6431(9) 0.081(3) Uani 0.226(4) 1 d D U P C 2
H31D H 0.146960 -0.024807 0.596172 0.122 Uiso 0.226(4) 1 calc R U P C 2
H31E H 0.187728 0.043558 0.704075 0.122 Uiso 0.226(4) 1 calc R U P C 2
H31F H 0.283941 0.018903 0.655469 0.122 Uiso 0.226(4) 1 calc R U P C 2
C32 C 0.45647(13) 0.19897(10) 0.63688(11) 0.0408(3) Uani 1 1 d . . . . .
C33 C 0.54522(13) 0.14027(10) 0.65753(11) 0.0410(3) Uani 1 1 d . . . . .
C34 C 0.58201(12) 0.11922(10) 0.57719(11) 0.0393(3) Uani 1 1 d . . . . .
C35 C 0.51373(13) 0.16588(10) 0.51007(11) 0.0410(3) Uani 1 1 d . . . . .
C36 C 0.59333(16) 0.10870(13) 0.74984(12) 0.0530(4) Uani 1 1 d . . . . .
H36A H 0.618161 0.044058 0.735505 0.064 Uiso 1 1 calc R U . . .
H36B H 0.529563 0.102768 0.775727 0.064 Uiso 1 1 calc R U . . .
C37 C 0.6991(2) 0.17931(19) 0.82721(14) 0.0763(6) Uani 1 1 d . . . . .
H37A H 0.764754 0.181820 0.803850 0.114 Uiso 1 1 calc R U . . .
H37B H 0.724757 0.157471 0.887161 0.114 Uiso 1 1 calc R U . . .
H37C H 0.675766 0.243920 0.840239 0.114 Uiso 1 1 calc R U . . .
C38 C 0.67545(13) 0.05731(11) 0.56755(12) 0.0457(3) Uani 1 1 d . . . . .
H38A H 0.648519 0.016875 0.499888 0.055 Uiso 1 1 calc R U . . .
H38B H 0.684514 0.013322 0.610873 0.055 Uiso 1 1 calc R U . . .
C39 C 0.79620(15) 0.11587(14) 0.59278(15) 0.0593(4) Uani 1 1 d . . . . .
H39A H 0.789796 0.154738 0.545976 0.089 Uiso 1 1 calc R U . . .
H39B H 0.854710 0.071733 0.590133 0.089 Uiso 1 1 calc R U . . .
H39C H 0.821563 0.158730 0.658438 0.089 Uiso 1 1 calc R U . . .
C40 C 0.50785(14) 0.17257(12) 0.41461(12) 0.0464(3) Uani 1 1 d . . . . .
C41 C 0.59686(19) 0.14459(15) 0.29655(14) 0.0609(5) Uani 1 1 d . . . . .
H41A H 0.514912 0.136490 0.248322 0.073 Uiso 1 1 calc R U . . .
H41B H 0.638142 0.093421 0.271507 0.073 Uiso 1 1 calc R U . . .
C42 C 0.6598(3) 0.2410(2) 0.3078(2) 0.1000(9) Uani 1 1 d . . . . .
H42A H 0.669773 0.243151 0.246930 0.150 Uiso 1 1 calc R U . . .
H42B H 0.737932 0.252072 0.360334 0.150 Uiso 1 1 calc R U . . .
H42C H 0.613056 0.291419 0.323641 0.150 Uiso 1 1 calc R U . . .
C52 C 0.82681(16) 0.64975(17) 0.58557(13) 0.0611(5) Uani 1 1 d D . . . .
N1 N 0.75121(11) 0.68593(10) 0.71535(10) 0.0457(3) Uani 1 1 d . . . . .
H1 H 0.694704 0.715642 0.683494 0.055 Uiso 1 1 calc R U . . .
N2 N 0.60815(10) 0.62924(8) 0.85687(8) 0.0368(3) Uani 1 1 d . . . . .
H2 H 0.600069 0.567359 0.828177 0.044 Uiso 1 1 calc R U . . .
N3 N 0.42872(10) 0.51340(8) 0.85829(8) 0.0342(2) Uani 1 1 d . . . . .
N4 N 0.41050(10) 0.33265(8) 0.74852(8) 0.0365(3) Uani 1 1 d . . . . .
H4 H 0.465363 0.376395 0.750058 0.044 Uiso 1 1 calc R U . . .
N5 N 0.43824(12) 0.21337(9) 0.54782(9) 0.0432(3) Uani 1 1 d . . . . .
H5 H 0.386025 0.247860 0.518635 0.052 Uiso 1 1 calc R U . . .
O1 O 0.76000(15) 0.69425(15) 0.53658(11) 0.0872(6) Uani 1 1 d . . . . .
O2 O 0.8946(3) 0.5887(3) 0.5525(2) 0.0620(9) Uani 0.738(8) 1 d D U P A 1
O2A O 0.9207(9) 0.6294(9) 0.5643(8) 0.064(2) Uani 0.262(8) 1 d D U P A 2
O3 O 0.43415(14) 0.21040(14) 0.36301(11) 0.0778(5) Uani 1 1 d . . . . .
O4 O 0.59231(11) 0.13327(9) 0.38796(9) 0.0554(3) Uani 1 1 d . . . . .
C43 C 0.56987(17) 0.46413(12) 0.57699(15) 0.0588(5) Uani 1 1 d . . . . .
C44 C 0.5946(2) 0.45439(15) 0.49221(17) 0.0687(5) Uani 1 1 d . . . . .
H44 H 0.659894 0.423072 0.486666 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4747(2) 0.51026(16) 0.58352(17) 0.0703(6) Uani 1 1 d . . . . .
H45 H 0.456738 0.517734 0.640584 0.084 Uiso 1 1 calc R U . . .
C46 C 0.64272(17) 0.42713(12) 0.66035(16) 0.0603(5) Uani 1 1 d . . . . .
C47 C 0.74438(19) 0.37329(14) 0.65393(18) 0.0680(5) Uani 1 1 d . . . . .
H47A H 0.784275 0.356573 0.715525 0.102 Uiso 1 1 calc R U . . .
H47B H 0.801135 0.414342 0.640998 0.102 Uiso 1 1 calc R U . . .
H47C H 0.713789 0.313968 0.601089 0.102 Uiso 1 1 calc R U . . .
O7 O 0.62061(13) 0.43933(9) 0.73479(11) 0.0668(4) 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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.508(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O2 1.456(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A O2A 1.482(13) . ?
C3 C4 1.388(2) . ?
C3 C52 1.451(2) . ?
C3 N1 1.3757(19) . ?
C4 C5 1.416(2) . ?
C4 C7 1.505(2) . ?
C5 C6 1.390(2) . ?
C5 C9 1.500(3) . ?
C6 C11 1.474(2) . ?
C6 N1 1.353(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.429(4) . ?
C11 C12A 1.373(4) . ?
C11 N2 1.3607(19) . ?
C12 C13 1.426(6) . ?
C12 C15 1.479(5) . ?
C12A C13A 1.433(6) . ?
C12A C15A 1.521(6) . ?
C13 C14 1.429(5) . ?
C13 C17 1.512(6) . ?
C13A C14 1.390(5) . ?
C13A C17A 1.499(5) . ?
C14 C19 1.4624(19) . ?
C14 N2 1.3666(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.536(6) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.469(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.445(8) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.549(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C20 1.3998(18) . ?
C19 N3 1.3494(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3998(18) . ?
C23 C24 1.4640(19) . ?
C23 N3 1.3418(17) . ?
C24 C25 1.393(2) . ?
C24 C25A 1.480(6) . ?
C24 N4 1.3680(17) . ?
C25 C26 1.423(3) . ?
C25 C28 1.503(3) . ?
C25A C26A 1.416(8) . ?
C25A C28A 1.512(9) . ?
C26 C27 1.386(2) . ?
C26 C30 1.499(3) . ?
C26A C27 1.515(7) . ?
C26A C30A 1.511(10) . ?
C27 C32 1.4675(19) . ?
C27 N4 1.3552(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(4) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.522(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.512(5) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.478(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 C33 1.392(2) . ?
C32 N5 1.356(2) . ?
C33 C34 1.4176(19) . ?
C33 C36 1.498(2) . ?
C34 C35 1.392(2) . ?
C34 C38 1.502(2) . ?
C35 C40 1.450(2) . ?
C35 N5 1.3745(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.527(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O3 1.206(2) . ?
C40 O4 1.3339(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.487(3) . ?
C41 O4 1.451(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 O1 1.207(2) . ?
C52 O2 1.364(4) . ?
C52 O2A 1.318(9) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C43 C44 1.400(3) . ?
C43 C45 1.382(3) . ?
C43 C46 1.492(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) 2_666 ?
C45 H45 0.9500 . ?
C46 C47 1.508(3) . ?
C46 O7 1.228(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C2 C1 110.0(4) . . ?
O2 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
O2A C2A C1A 107.5(11) . . ?
O2A C2A H2AA 110.2 . . ?
O2A C2A H2AB 110.2 . . ?
C4 C3 C52 133.88(14) . . ?
N1 C3 C4 108.42(13) . . ?
N1 C3 C52 117.69(14) . . ?
C3 C4 C5 106.46(14) . . ?
C3 C4 C7 127.85(14) . . ?
C5 C4 C7 125.69(15) . . ?
C4 C5 C9 126.80(15) . . ?
C6 C5 C4 107.42(14) . . ?
C6 C5 C9 125.78(15) . . ?
C5 C6 C11 129.43(15) . . ?
N1 C6 C5 108.39(13) . . ?
N1 C6 C11 121.99(15) . . ?
C4 C7 H7A 108.7 . . ?
C4 C7 H7B 108.7 . . ?
C4 C7 C8 114.18(16) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 108.9 . . ?
C5 C9 H9B 108.9 . . ?
C5 C9 C10 113.18(17) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 131.00(19) . . ?
C12A C11 C6 131.3(2) . . ?
N2 C11 C6 119.96(13) . . ?
N2 C11 C12 107.55(19) . . ?
N2 C11 C12A 106.49(19) . . ?
C11 C12 C15 125.6(3) . . ?
C13 C12 C11 105.8(3) . . ?
C13 C12 C15 127.8(3) . . ?
C11 C12A C13A 107.9(3) . . ?
C11 C12A C15A 124.6(3) . . ?
C13A C12A C15A 127.5(4) . . ?
C12 C13 C14 107.5(3) . . ?
C12 C13 C17 125.3(4) . . ?
C14 C13 C17 127.2(4) . . ?
C12A C13A C17A 125.7(4) . . ?
C14 C13A C12A 106.2(3) . . ?
C14 C13A C17A 127.7(4) . . ?
C13 C14 C19 133.9(2) . . ?
C13A C14 C19 133.9(2) . . ?
N2 C14 C13 106.4(2) . . ?
N2 C14 C13A 106.8(2) . . ?
N2 C14 C19 117.88(12) . . ?
C12 C15 H15A 108.1 . . ?
C12 C15 H15B 108.1 . . ?
C12 C15 C16 116.6(4) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C12A C15A H15C 109.8 . . ?
C12A C15A H15D 109.8 . . ?
H15C C15A H15D 108.2 . . ?
C16A C15A C12A 109.4(5) . . ?
C16A C15A H15C 109.8 . . ?
C16A C15A H15D 109.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13 C17 H17A 108.9 . . ?
C13 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C13 113.4(6) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C13A C17A H17C 108.2 . . ?
C13A C17A H17D 108.2 . . ?
C13A C17A C18A 116.3(4) . . ?
H17C C17A H17D 107.4 . . ?
C18A C17A H17C 108.2 . . ?
C18A C17A H17D 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20 C19 C14 123.85(12) . . ?
N3 C19 C14 114.53(11) . . ?
N3 C19 C20 121.57(12) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.51(13) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.23(12) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.66(13) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 123.33(12) . . ?
N3 C23 C22 121.57(12) . . ?
N3 C23 C24 115.04(11) . . ?
C23 C24 C25A 130.5(3) . . ?
C25 C24 C23 133.46(13) . . ?
N4 C24 C23 119.07(12) . . ?
N4 C24 C25 106.79(13) . . ?
N4 C24 C25A 104.3(2) . . ?
C24 C25 C26 106.77(15) . . ?
C24 C25 C28 128.63(16) . . ?
C26 C25 C28 124.55(17) . . ?
C24 C25A C28A 127.3(5) . . ?
C26A C25A C24 107.5(4) . . ?
C26A C25A C28A 124.9(5) . . ?
C25 C26 C30 127.19(17) . . ?
C27 C26 C25 107.85(15) . . ?
C27 C26 C30 124.86(17) . . ?
C25A C26A C27 104.8(5) . . ?
C25A C26A C30A 128.3(6) . . ?
C30A C26A C27 125.8(5) . . ?
C26 C27 C32 129.11(14) . . ?
C32 C27 C26A 126.0(3) . . ?
N4 C27 C26 106.85(13) . . ?
N4 C27 C26A 104.0(2) . . ?
N4 C27 C32 123.49(12) . . ?
C25 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
C25 C28 C29 114.3(2) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C25A C28A H28C 108.7 . . ?
C25A C28A H28D 108.7 . . ?
C25A C28A C29A 114.4(8) . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A H28C 108.7 . . ?
C29A C28A H28D 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C26 C30 H30A 108.9 . . ?
C26 C30 H30B 108.9 . . ?
C26 C30 C31 113.3(3) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C26A C30A H30C 108.7 . . ?
C26A C30A H30D 108.7 . . ?
H30C C30A H30D 107.6 . . ?
C31A C30A C26A 114.4(9) . . ?
C31A C30A H30C 108.7 . . ?
C31A C30A H30D 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33 C32 C27 129.04(14) . . ?
N5 C32 C27 122.78(14) . . ?
N5 C32 C33 108.17(12) . . ?
C32 C33 C34 107.47(13) . . ?
C32 C33 C36 125.07(13) . . ?
C34 C33 C36 127.43(14) . . ?
C33 C34 C38 125.87(14) . . ?
C35 C34 C33 106.51(12) . . ?
C35 C34 C38 127.62(13) . . ?
C34 C35 C40 133.74(13) . . ?
N5 C35 C34 108.22(13) . . ?
N5 C35 C40 118.04(14) . . ?
C33 C36 H36A 109.1 . . ?
C33 C36 H36B 109.1 . . ?
C33 C36 C37 112.48(15) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 108.9 . . ?
C34 C38 H38B 108.9 . . ?
C34 C38 C39 113.25(13) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C35 123.86(14) . . ?
O3 C40 O4 122.07(15) . . ?
O4 C40 C35 114.07(14) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
O4 C41 H41A 109.3 . . ?
O4 C41 H41B 109.3 . . ?
O4 C41 C42 111.77(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C52 C3 124.14(16) . . ?
O1 C52 O2 123.8(2) . . ?
O1 C52 O2A 116.8(5) . . ?
O2 C52 C3 111.7(2) . . ?
O2A C52 C3 115.6(5) . . ?
C3 N1 H1 125.4 . . ?
C6 N1 C3 109.28(14) . . ?
C6 N1 H1 125.4 . . ?
C11 N2 C14 110.87(12) . . ?
C11 N2 H2 124.6 . . ?
C14 N2 H2 124.6 . . ?
C23 N3 C19 119.44(11) . . ?
C24 N4 H4 124.3 . . ?
C27 N4 C24 111.43(11) . . ?
C27 N4 H4 124.3 . . ?
C32 N5 C35 109.63(13) . . ?
C32 N5 H5 125.2 . . ?
C35 N5 H5 125.2 . . ?
C52 O2 C2 115.4(3) . . ?
C52 O2A C2A 116.5(9) . . ?
C40 O4 C41 116.58(14) . . ?
C44 C43 C46 122.46(17) . . ?
C45 C43 C44 118.5(2) . . ?
C45 C43 C46 119.02(18) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.88(18) 2_666 . ?
C45 C44 H44 119.6 2_666 . ?
C43 C45 C44 120.61(19) . 2_666 ?
C43 C45 H45 119.7 . . ?
C44 C45 H45 119.7 2_666 . ?
C43 C46 C47 120.24(17) . . ?
O7 C46 C43 120.78(17) . . ?
O7 C46 C47 119.0(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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 H1 O3 0.88 1.95 2.8166(19) 168.9 2_666 yes
N2 H2 O7 0.88 2.14 2.9765(17) 158.7 . yes
N4 H4 O7 0.88 2.15 2.9957(17) 160.4 . yes
N5 H5 O1 0.88 1.99 2.8463(19) 164.9 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 O2 C52 89.0(5) . . . . ?
C1A C2A O2A C52 -69.0(13) . . . . ?
C3 C4 C5 C6 -0.41(18) . . . . ?
C3 C4 C5 C9 -179.64(17) . . . . ?
C3 C4 C7 C8 74.2(2) . . . . ?
C3 C52 O2 C2 -177.0(4) . . . . ?
C3 C52 O2A C2A -178.9(8) . . . . ?
C4 C3 C52 O1 -173.0(2) . . . . ?
C4 C3 C52 O2 13.6(4) . . . . ?
C4 C3 C52 O2A -14.6(7) . . . . ?
C4 C3 N1 C6 -1.59(18) . . . . ?
C4 C5 C6 C11 174.46(15) . . . . ?
C4 C5 C6 N1 -0.55(17) . . . . ?
C4 C5 C9 C10 77.5(2) . . . . ?
C5 C4 C7 C8 -105.06(19) . . . . ?
C5 C6 C11 C12 123.5(3) . . . . ?
C5 C6 C11 C12A 88.2(4) . . . . ?
C5 C6 C11 N2 -72.3(2) . . . . ?
C5 C6 N1 C3 1.32(17) . . . . ?
C6 C5 C9 C10 -101.6(2) . . . . ?
C6 C11 C12 C13 174.8(3) . . . . ?
C6 C11 C12 C15 -14.5(6) . . . . ?
C6 C11 C12A C13A -172.3(3) . . . . ?
C6 C11 C12A C15A 7.6(7) . . . . ?
C6 C11 N2 C14 178.35(14) . . . . ?
C7 C4 C5 C6 179.01(15) . . . . ?
C7 C4 C5 C9 -0.2(3) . . . . ?
C9 C5 C6 C11 -6.3(3) . . . . ?
C9 C5 C6 N1 178.69(16) . . . . ?
C11 C6 N1 C3 -174.14(14) . . . . ?
C11 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C17 179.9(5) . . . . ?
C11 C12 C15 C16 -66.9(6) . . . . ?
C11 C12A C13A C14 3.1(5) . . . . ?
C11 C12A C13A C17A -170.7(5) . . . . ?
C11 C12A C15A C16A 93.8(6) . . . . ?
C12 C11 N2 C14 -14.1(3) . . . . ?
C12 C13 C14 C19 -170.9(2) . . . . ?
C12 C13 C14 N2 -6.9(4) . . . . ?
C12 C13 C17 C18 -87.6(6) . . . . ?
C12A C11 N2 C14 13.5(3) . . . . ?
C12A C13A C14 C19 170.5(3) . . . . ?
C12A C13A C14 N2 5.0(4) . . . . ?
C12A C13A C17A C18A 109.3(5) . . . . ?
C13 C12 C15 C16 101.8(6) . . . . ?
C13 C14 C19 C20 -32.3(4) . . . . ?
C13 C14 C19 N3 150.1(3) . . . . ?
C13 C14 N2 C11 13.1(3) . . . . ?
C13A C12A C15A C16A -86.4(7) . . . . ?
C13A C14 C19 C20 0.7(4) . . . . ?
C13A C14 C19 N3 -176.8(3) . . . . ?
C13A C14 N2 C11 -11.6(3) . . . . ?
C14 C13 C17 C18 93.8(6) . . . . ?
C14 C13A C17A C18A -63.1(6) . . . . ?
C14 C19 C20 C21 -177.31(13) . . . . ?
C14 C19 N3 C23 177.20(12) . . . . ?
C15 C12 C13 C14 -171.8(4) . . . . ?
C15 C12 C13 C17 9.4(8) . . . . ?
C15A C12A C13A C14 -176.8(5) . . . . ?
C15A C12A C13A C17A 9.4(8) . . . . ?
C17 C13 C14 C19 7.9(7) . . . . ?
C17 C13 C14 N2 171.9(5) . . . . ?
C17A C13A C14 C19 -15.9(7) . . . . ?
C17A C13A C14 N2 178.6(5) . . . . ?
C19 C14 N2 C11 -179.88(13) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C19 N3 C23 -0.4(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C24 176.06(13) . . . . ?
C21 C22 C23 N3 -1.0(2) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C22 C23 C24 C25A 42.5(5) . . . . ?
C22 C23 C24 N4 -169.66(13) . . . . ?
C22 C23 N3 C19 0.9(2) . . . . ?
C23 C24 C25 C26 -173.75(18) . . . . ?
C23 C24 C25 C28 8.8(4) . . . . ?
C23 C24 C25A C26A 164.1(4) . . . . ?
C23 C24 C25A C28A -22.2(10) . . . . ?
C23 C24 N4 C27 177.55(13) . . . . ?
C24 C23 N3 C19 -176.40(12) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C24 C25 C26 C30 -176.0(3) . . . . ?
C24 C25 C28 C29 71.2(3) . . . . ?
C24 C25A C26A C27 3.9(7) . . . . ?
C24 C25A C26A C30A 172.5(8) . . . . ?
C24 C25A C28A C29A -84.1(9) . . . . ?
C25 C24 N4 C27 5.8(2) . . . . ?
C25 C26 C27 C32 174.52(19) . . . . ?
C25 C26 C27 N4 3.0(2) . . . . ?
C25 C26 C30 C31 78.4(4) . . . . ?
C25A C24 N4 C27 -27.1(4) . . . . ?
C25A C26A C27 C32 -171.4(4) . . . . ?
C25A C26A C27 N4 -19.4(6) . . . . ?
C25A C26A C30A C31A -90.1(11) . . . . ?
C26 C25 C28 C29 -105.8(3) . . . . ?
C26 C27 C32 C33 -68.0(3) . . . . ?
C26 C27 C32 N5 110.5(2) . . . . ?
C26 C27 N4 C24 -5.5(2) . . . . ?
C26A C25A C28A C29A 88.6(10) . . . . ?
C26A C27 C32 C33 -110.8(4) . . . . ?
C26A C27 C32 N5 67.7(4) . . . . ?
C26A C27 N4 C24 29.5(3) . . . . ?
C27 C26 C30 C31 -97.4(3) . . . . ?
C27 C26A C30A C31A 76.2(10) . . . . ?
C27 C32 C33 C34 179.02(14) . . . . ?
C27 C32 C33 C36 -2.5(2) . . . . ?
C27 C32 N5 C35 -179.18(13) . . . . ?
C28 C25 C26 C27 178.0(2) . . . . ?
C28 C25 C26 C30 1.6(4) . . . . ?
C28A C25A C26A C27 -170.0(7) . . . . ?
C28A C25A C26A C30A -1.5(13) . . . . ?
C30 C26 C27 C32 -8.9(4) . . . . ?
C30 C26 C27 N4 179.5(2) . . . . ?
C30A C26A C27 C32 19.7(9) . . . . ?
C30A C26A C27 N4 171.6(7) . . . . ?
C32 C27 N4 C24 -177.62(15) . . . . ?
C32 C33 C34 C35 -0.17(16) . . . . ?
C32 C33 C34 C38 -179.40(13) . . . . ?
C32 C33 C36 C37 -90.0(2) . . . . ?
C33 C32 N5 C35 -0.41(16) . . . . ?
C33 C34 C35 C40 -179.73(16) . . . . ?
C33 C34 C35 N5 -0.07(16) . . . . ?
C33 C34 C38 C39 -99.00(18) . . . . ?
C34 C33 C36 C37 88.2(2) . . . . ?
C34 C35 C40 O3 173.16(18) . . . . ?
C34 C35 C40 O4 -7.1(3) . . . . ?
C34 C35 N5 C32 0.30(16) . . . . ?
C35 C34 C38 C39 81.9(2) . . . . ?
C35 C40 O4 C41 -175.20(15) . . . . ?
C36 C33 C34 C35 -178.60(14) . . . . ?
C36 C33 C34 C38 2.2(2) . . . . ?
C38 C34 C35 C40 -0.5(3) . . . . ?
C38 C34 C35 N5 179.14(13) . . . . ?
C40 C35 N5 C32 -179.98(13) . . . . ?
C42 C41 O4 C40 81.1(2) . . . . ?
C52 C3 C4 C5 -177.7(2) . . . . ?
C52 C3 C4 C7 2.9(3) . . . . ?
C52 C3 N1 C6 177.50(16) . . . . ?
N1 C3 C4 C5 1.20(18) . . . . ?
N1 C3 C4 C7 -178.19(16) . . . . ?
N1 C3 C52 O1 8.2(3) . . . . ?
N1 C3 C52 O2 -165.2(2) . . . . ?
N1 C3 C52 O2A 166.6(6) . . . . ?
N1 C6 C11 C12 -62.1(3) . . . . ?
N1 C6 C11 C12A -97.4(4) . . . . ?
N1 C6 C11 N2 102.12(19) . . . . ?
N2 C11 C12 C13 9.1(4) . . . . ?
N2 C11 C12 C15 179.8(4) . . . . ?
N2 C11 C12A C13A -9.9(4) . . . . ?
N2 C11 C12A C15A 170.0(4) . . . . ?
N2 C14 C19 C20 165.06(13) . . . . ?
N2 C14 C19 N3 -12.48(19) . . . . ?
N3 C19 C20 C21 0.1(2) . . . . ?
N3 C23 C24 C25 176.7(2) . . . . ?
N3 C23 C24 C25A -140.3(4) . . . . ?
N3 C23 C24 N4 7.56(19) . . . . ?
N4 C24 C25 C26 -3.7(2) . . . . ?
N4 C24 C25 C28 178.9(2) . . . . ?
N4 C24 C25A C26A 12.8(6) . . . . ?
N4 C24 C25A C28A -173.5(7) . . . . ?
N4 C27 C32 C33 102.33(19) . . . . ?
N4 C27 C32 N5 -79.2(2) . . . . ?
N5 C32 C33 C34 0.36(16) . . . . ?
N5 C32 C33 C36 178.83(14) . . . . ?
N5 C35 C40 O3 -6.5(3) . . . . ?
N5 C35 C40 O4 173.22(13) . . . . ?
O1 C52 O2 C2 9.6(6) . . . . ?
O1 C52 O2A C2A -18.9(12) . . . . ?
O3 C40 O4 C41 4.5(3) . . . . ?
C44 C43 C45 C44 0.2(3) . . . 2_666 ?
C44 C43 C46 C47 -2.6(3) . . . . ?
C44 C43 C46 O7 177.90(17) . . . . ?
C45 C43 C44 C45 -0.2(3) . . . 2_666 ?
C45 C43 C46 C47 177.77(17) . . . . ?
C45 C43 C46 O7 -1.7(3) . . . . ?
C46 C43 C44 C45 -179.87(18) . . . 2_666 ?
C46 C43 C45 C44 179.88(18) . . . 2_666 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 278.0 79.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2419265'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N5 O4, C5 H5 O2'
_chemical_formula_sum            'C48 H62 N5 O6'
_chemical_formula_weight         805.02
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1303(6)
_cell_length_b                   14.6397(6)
_cell_length_c                   15.2164(6)
_cell_angle_alpha                104.2990(10)
_cell_angle_beta                 111.8870(10)
_cell_angle_gamma                92.417(2)
_cell_volume                     2402.50(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84213
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.364
_diffrn_reflns_theta_min         3.341
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12508
_reflns_number_total             14266
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14266
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.041
_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)+(0.1119P)²+0.3814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C14-C18 \\sim C14-C18A 
 with sigma of 0.02 
 O1-C1 \\sim O1A-C1A 
 with sigma of 0.04 
 C18-C19 \\sim C18A-C19A 
 with sigma of 0.02 
 C1-C2 \\sim C1A-C2A 
 with sigma of 0.02 
 C14-C19 \\sim C14-C19A 
 with sigma of 0.04 
 C2-C3 \\sim C2A-C3 
 with sigma of 0.04 
 C29-C30 \\sim C29A-C30A 
 with sigma of 0.02 
 O1-C2 \\sim O1A-C2A 
 with sigma of 0.02 
 O1-C3 \\sim O1A-C3 
 with sigma of 0.02 
 C26-C30 \\sim C26A-C30A 
 with sigma of 0.04 
 C29-C27 \\sim C29A-C27A 
 with sigma of 0.04 
 C28-C27 \\sim C28-C27A 
 with sigma of 0.02 
 C31-C32 \\sim C31A-C32A 
 with sigma of 0.02 
 C25-C26 \\sim C25-C26A 
 with sigma of 0.02 
 C27-C32 \\sim C27A-C32A 
 with sigma of 0.04 
 C26-C29 \\sim C26A-C29A 
 with sigma of 0.02 
 C26-C27 \\sim C26A-C27A 
 with sigma of 0.02 
 C25-C29 \\sim C25-C29A 
 with sigma of 0.04 
 C25-C27 \\sim C25-C27A 
 with sigma of 0.04 
 C28-C26 \\sim C28-C26A 
 with sigma of 0.04 
 C28-C31 \\sim C28-C31A 
 with sigma of 0.04 
 C26-C31 \\sim C26A-C31A 
 with sigma of 0.04 
 C27-C31 \\sim C27A-C31A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C1) = Uanis(C1A) 
Uanis(C31) = Uanis(C31A) 
Uanis(C32) = Uanis(C32A) 
4. Others 
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1) 
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1) 
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O1A)= 
 1-FVAR(2) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(O1)=FVAR(2) 
 Sof(C26A)=Sof(C27A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)= 
 Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)= 
 Sof(H32E)=Sof(H32F)=1-FVAR(3) 
 Sof(C26)=Sof(C27)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)= 
 Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)= 
 FVAR(3) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C2A(H2AA,H2AB), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), 
 C18(H18A,H18B), C18A(H18C,H18D), C29(H29A,H29B), C29A(H29C,H29D), C31(H31A, 
 H31B), C31A(H31C,H31D), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), N1(H1), N2(H2), N4(H4), N5(H5), C45(H45), 
 C46(H46) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), 
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C30(H30A,H30B, 
 H30C), C30A(H30D,H30E,H30F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), 
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C48(H48A,H48B, 
 H48C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0538(4) 0.3384(3) 0.5607(2) 0.1174(12) Uani 0.898(5) 1 d D . P A 1
H1A H -0.030924 0.338986 0.521344 0.176 Uiso 0.898(5) 1 calc R U P A 1
H1B H 0.065235 0.344532 0.629240 0.176 Uiso 0.898(5) 1 calc R U P A 1
H1C H 0.077706 0.278185 0.533637 0.176 Uiso 0.898(5) 1 calc R U P A 1
C1A C 0.174(3) 0.4531(18) 0.6117(17) 0.1174(12) Uani 0.102(5) 1 d D . P A 2
H1AA H 0.254388 0.453572 0.610580 0.176 Uiso 0.102(5) 1 calc R U P A 2
H1AB H 0.179772 0.455680 0.678228 0.176 Uiso 0.102(5) 1 calc R U P A 2
H1AC H 0.140193 0.508487 0.593284 0.176 Uiso 0.102(5) 1 calc R U P A 2
C2 C 0.1280(2) 0.4182(2) 0.55744(13) 0.0672(7) Uani 0.898(5) 1 d D . P A 1
H2A H 0.102067 0.478731 0.583180 0.081 Uiso 0.898(5) 1 calc R U P A 1
H2B H 0.212834 0.419915 0.600913 0.081 Uiso 0.898(5) 1 calc R U P A 1
C2A C 0.0948(16) 0.3639(12) 0.5400(11) 0.054(4) Uani 0.102(5) 1 d D . P A 2
H2AA H 0.128325 0.306859 0.556386 0.064 Uiso 0.102(5) 1 calc R U P A 2
H2AB H 0.013148 0.361793 0.540001 0.064 Uiso 0.102(5) 1 calc R U P A 2
C3 C 0.19136(10) 0.35538(10) 0.42779(8) 0.0427(2) Uani 1 1 d D . . . .
C4 C 0.18053(9) 0.35483(8) 0.32937(7) 0.0349(2) Uani 1 1 d . . . . .
C5 C 0.10467(9) 0.39183(8) 0.25674(8) 0.0351(2) Uani 1 1 d . . . . .
C6 C 0.14576(9) 0.37304(8) 0.17908(8) 0.0356(2) Uani 1 1 d . . . . .
C7 C 0.24575(9) 0.32635(7) 0.20750(7) 0.03250(18) Uani 1 1 d . . . . .
C8 C -0.00009(11) 0.44240(9) 0.25843(9) 0.0442(2) Uani 1 1 d . . . . .
H8A H -0.021946 0.475498 0.206227 0.053 Uiso 1 1 calc R U . . .
H8B H 0.024964 0.491539 0.322766 0.053 Uiso 1 1 calc R U . . .
C9 C -0.11060(12) 0.37712(13) 0.24297(12) 0.0568(3) Uani 1 1 d . . . . .
H9A H -0.132497 0.325209 0.181964 0.085 Uiso 1 1 calc R U . . .
H9B H -0.177495 0.413611 0.237985 0.085 Uiso 1 1 calc R U . . .
H9C H -0.093038 0.350450 0.298987 0.085 Uiso 1 1 calc R U . . .
C10 C 0.09041(12) 0.39429(11) 0.08156(10) 0.0497(3) Uani 1 1 d . . . . .
H10A H 0.148276 0.387805 0.049403 0.060 Uiso 1 1 calc R U . . .
H10B H 0.075066 0.461209 0.093297 0.060 Uiso 1 1 calc R U . . .
C11 C -0.02673(15) 0.32912(15) 0.01200(11) 0.0677(4) Uani 1 1 d . . . . .
H11A H -0.059053 0.346957 -0.049769 0.101 Uiso 1 1 calc R U . . .
H11B H -0.084836 0.335547 0.043031 0.101 Uiso 1 1 calc R U . . .
H11C H -0.011750 0.262887 -0.002072 0.101 Uiso 1 1 calc R U . . .
C12 C 0.32931(9) 0.30037(7) 0.15981(7) 0.03308(19) Uani 1 1 d . . . . .
C13 C 0.35862(11) 0.21359(8) 0.12114(9) 0.0413(2) Uani 1 1 d . . . . .
C14 C 0.44849(12) 0.23255(8) 0.08632(11) 0.0467(3) Uani 1 1 d D . . . .
C15 C 0.47080(9) 0.33112(7) 0.10451(8) 0.03326(19) Uani 1 1 d . . . . .
C16 C 0.30198(15) 0.11762(9) 0.11563(12) 0.0556(3) Uani 1 1 d . . . . .
H16A H 0.355125 0.069996 0.106155 0.067 Uiso 1 1 calc R U . . .
H16B H 0.295139 0.120952 0.179148 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1796(2) 0.08487(17) 0.0333(2) 0.1042(9) Uani 1 1 d . . . . .
H17A H 0.186338 0.077957 -0.030143 0.156 Uiso 1 1 calc R U . . .
H17B H 0.126674 0.131964 0.041866 0.156 Uiso 1 1 calc R U . . .
H17C H 0.146140 0.023337 0.034575 0.156 Uiso 1 1 calc R U . . .
C18 C 0.5245(2) 0.16204(14) 0.0576(2) 0.0417(5) Uani 0.637(4) 1 d D . P B 1
H18A H 0.538158 0.116765 0.098069 0.050 Uiso 0.637(4) 1 calc R U P B 1
H18B H 0.603561 0.196030 0.070194 0.050 Uiso 0.637(4) 1 calc R U P B 1
C18A C 0.4749(4) 0.1546(2) 0.0045(3) 0.0416(9) Uani 0.363(4) 1 d D . P B 2
H18C H 0.417816 0.094881 -0.019421 0.050 Uiso 0.363(4) 1 calc R U P B 2
H18D H 0.466982 0.178865 -0.052498 0.050 Uiso 0.363(4) 1 calc R U P B 2
C19 C 0.4619(3) 0.10800(15) -0.05075(17) 0.0550(6) Uani 0.637(4) 1 d D . P B 1
H19A H 0.449587 0.152947 -0.090583 0.082 Uiso 0.637(4) 1 calc R U P B 1
H19B H 0.383945 0.074061 -0.062799 0.082 Uiso 0.637(4) 1 calc R U P B 1
H19C H 0.511588 0.062034 -0.069004 0.082 Uiso 0.637(4) 1 calc R U P B 1
C19A C 0.6028(4) 0.1370(3) 0.0551(3) 0.0570(11) Uani 0.363(4) 1 d D . P B 2
H19D H 0.621722 0.086368 0.009678 0.086 Uiso 0.363(4) 1 calc R U P B 2
H19E H 0.610566 0.117627 0.114149 0.086 Uiso 0.363(4) 1 calc R U P B 2
H19F H 0.658548 0.195654 0.074283 0.086 Uiso 0.363(4) 1 calc R U P B 2
C20 C 0.55304(9) 0.39588(7) 0.08933(7) 0.03141(18) Uani 1 1 d . . . . .
C21 C 0.60418(10) 0.36702(7) 0.02023(8) 0.0361(2) Uani 1 1 d . . . . .
H21 H 0.589632 0.302371 -0.017989 0.043 Uiso 1 1 calc R U . . .
C22 C 0.67645(10) 0.43508(8) 0.00905(8) 0.0383(2) Uani 1 1 d . . . . .
H22 H 0.712124 0.417394 -0.037467 0.046 Uiso 1 1 calc R U . . .
C23 C 0.69696(10) 0.52904(8) 0.06554(8) 0.0365(2) Uani 1 1 d . . . . .
H23 H 0.747502 0.576059 0.059063 0.044 Uiso 1 1 calc R U . . .
C24 C 0.64153(9) 0.55328(7) 0.13251(7) 0.03133(18) Uani 1 1 d . . . . .
C25 C 0.65121(9) 0.65106(7) 0.19143(7) 0.03309(19) Uani 1 1 d D . . . .
C26 C 0.71055(13) 0.73941(9) 0.20018(11) 0.0313(2) Uani 0.838(2) 1 d D . P C 1
C26A C 0.7509(6) 0.7249(5) 0.2385(5) 0.0302(12) Uani 0.162(2) 1 d D . P C 2
C27 C 0.67860(15) 0.81046(11) 0.26551(12) 0.0332(3) Uani 0.838(2) 1 d D . P C 1
C27A C 0.7171(9) 0.7971(6) 0.3006(8) 0.0430(19) Uani 0.162(2) 1 d D . P C 2
C28 C 0.59828(9) 0.76452(7) 0.29189(7) 0.03316(19) Uani 1 1 d D . . . .
C29 C 0.79472(12) 0.76045(10) 0.15331(10) 0.0380(3) Uani 0.838(2) 1 d D . P C 1
H29A H 0.804510 0.829591 0.159802 0.046 Uiso 0.838(2) 1 calc R U P C 1
H29B H 0.758058 0.726193 0.081969 0.046 Uiso 0.838(2) 1 calc R U P C 1
C29A C 0.8599(6) 0.7364(5) 0.2164(6) 0.0449(19) Uani 0.162(2) 1 d D . P C 2
H29C H 0.883411 0.672625 0.199248 0.054 Uiso 0.162(2) 1 calc R U P C 2
H29D H 0.926080 0.775285 0.277776 0.054 Uiso 0.162(2) 1 calc R U P C 2
C30 C 0.91842(13) 0.73180(13) 0.19874(12) 0.0505(4) Uani 0.838(2) 1 d D . P C 1
H30A H 0.969156 0.748569 0.166127 0.076 Uiso 0.838(2) 1 calc R U P C 1
H30B H 0.909980 0.662881 0.189883 0.076 Uiso 0.838(2) 1 calc R U P C 1
H30C H 0.955580 0.765542 0.269385 0.076 Uiso 0.838(2) 1 calc R U P C 1
C30A C 0.8501(9) 0.7815(6) 0.1350(7) 0.059(2) Uani 0.162(2) 1 d D . P C 2
H30D H 0.788829 0.741762 0.072404 0.088 Uiso 0.162(2) 1 calc R U P C 2
H30E H 0.927750 0.786865 0.129182 0.088 Uiso 0.162(2) 1 calc R U P C 2
H30F H 0.827435 0.845116 0.150656 0.088 Uiso 0.162(2) 1 calc R U P C 2
C31 C 0.72807(14) 0.91478(10) 0.30592(13) 0.0448(3) Uani 0.838(2) 1 d D . P C 1
H31A H 0.673426 0.949196 0.332242 0.054 Uiso 0.838(2) 1 calc R U P C 1
H31B H 0.730170 0.939394 0.251443 0.054 Uiso 0.838(2) 1 calc R U P C 1
C31A C 0.7782(8) 0.8993(5) 0.3516(7) 0.0448(3) Uani 0.162(2) 1 d D . P C 2
H31C H 0.811794 0.922457 0.309552 0.054 Uiso 0.162(2) 1 calc R U P C 2
H31D H 0.718863 0.940368 0.362104 0.054 Uiso 0.162(2) 1 calc R U P C 2
C32 C 0.85321(18) 0.93562(16) 0.38700(19) 0.0751(7) Uani 0.838(2) 1 d D . P C 1
H32A H 0.910206 0.909993 0.359137 0.113 Uiso 0.838(2) 1 calc R U P C 1
H32B H 0.853770 0.905647 0.438040 0.113 Uiso 0.838(2) 1 calc R U P C 1
H32C H 0.876549 1.004695 0.416244 0.113 Uiso 0.838(2) 1 calc R U P C 1
C32A C 0.8757(9) 0.9050(9) 0.4477(9) 0.0751(7) Uani 0.162(2) 1 d D . P C 2
H32D H 0.935376 0.865640 0.436933 0.113 Uiso 0.162(2) 1 calc R U P C 2
H32E H 0.842213 0.881876 0.489074 0.113 Uiso 0.162(2) 1 calc R U P C 2
H32F H 0.914202 0.971409 0.480898 0.113 Uiso 0.162(2) 1 calc R U P C 2
C33 C 0.53130(9) 0.80546(7) 0.35090(7) 0.03167(18) Uani 1 1 d . . . . .
C34 C 0.44853(9) 0.86932(7) 0.33470(7) 0.03274(19) Uani 1 1 d . . . . .
C35 C 0.40897(8) 0.88635(7) 0.41355(7) 0.03228(18) Uani 1 1 d . . . . .
C36 C 0.46900(9) 0.83195(7) 0.47459(7) 0.03254(19) Uani 1 1 d . . . . .
C37 C 0.40676(11) 0.90865(8) 0.24751(9) 0.0415(2) Uani 1 1 d . . . . .
H37A H 0.472760 0.913556 0.224753 0.050 Uiso 1 1 calc R U . . .
H37B H 0.388585 0.973792 0.268529 0.050 Uiso 1 1 calc R U . . .
C38 C 0.29617(16) 0.84846(13) 0.16166(10) 0.0633(4) Uani 1 1 d . . . . .
H38A H 0.275468 0.876353 0.106291 0.095 Uiso 1 1 calc R U . . .
H38B H 0.228796 0.846708 0.182281 0.095 Uiso 1 1 calc R U . . .
H38C H 0.312894 0.783505 0.141025 0.095 Uiso 1 1 calc R U . . .
C39 C 0.32158(9) 0.95213(8) 0.42831(8) 0.0383(2) Uani 1 1 d . . . . .
H39A H 0.319639 0.999816 0.391782 0.046 Uiso 1 1 calc R U . . .
H39B H 0.350596 0.986876 0.499328 0.046 Uiso 1 1 calc R U . . .
C40 C 0.19404(11) 0.90107(10) 0.39399(11) 0.0521(3) Uani 1 1 d . . . . .
H40A H 0.163873 0.867451 0.323403 0.078 Uiso 1 1 calc R U . . .
H40B H 0.141797 0.947886 0.405276 0.078 Uiso 1 1 calc R U . . .
H40C H 0.194597 0.855110 0.431257 0.078 Uiso 1 1 calc R U . . .
C41 C 0.46997(10) 0.81948(8) 0.56644(8) 0.0366(2) Uani 1 1 d . . . . .
C42 C 0.37851(13) 0.84583(10) 0.68203(10) 0.0488(3) Uani 1 1 d . . . . .
H42A H 0.337073 0.895804 0.707976 0.059 Uiso 1 1 calc R U . . .
H42B H 0.460752 0.853075 0.732870 0.059 Uiso 1 1 calc R U . . .
C43 C 0.3134(3) 0.75081(17) 0.66504(17) 0.0959(8) Uani 1 1 d . . . . .
H43A H 0.304731 0.747204 0.725668 0.144 Uiso 1 1 calc R U . . .
H43B H 0.358691 0.701086 0.646443 0.144 Uiso 1 1 calc R U . . .
H43C H 0.233618 0.741403 0.611781 0.144 Uiso 1 1 calc R U . . .
N1 N 0.26436(8) 0.31462(6) 0.29753(6) 0.03389(17) Uani 1 1 d . . . . .
H1 H 0.321166 0.285790 0.330345 0.041 Uiso 1 1 calc R U . . .
N2 N 0.39809(8) 0.37035(6) 0.14941(6) 0.03137(16) Uani 1 1 d . . . . .
H2 H 0.395830 0.431809 0.168839 0.038 Uiso 1 1 calc R U . . .
N3 N 0.57160(7) 0.48710(6) 0.14424(6) 0.03144(16) Uani 1 1 d . . . . .
N4 N 0.58121(7) 0.66922(6) 0.24504(6) 0.03013(16) Uani 1 1 d . . . . .
H4 H 0.532207 0.625636 0.248755 0.036 Uiso 1 1 calc R U . . .
N5 N 0.54290(8) 0.78383(6) 0.43566(6) 0.03308(17) Uani 1 1 d . . . . .
H5 H 0.590236 0.745134 0.461495 0.040 Uiso 1 1 calc R U . . .
O1 O 0.11958(17) 0.41113(15) 0.45892(11) 0.0504(4) Uani 0.898(5) 1 d D . P A 1
O1A O 0.0921(12) 0.3684(13) 0.4438(10) 0.050(3) Uani 0.102(5) 1 d D . P A 2
O2 O 0.26137(10) 0.31459(9) 0.47893(7) 0.0612(3) Uani 1 1 d . . . . .
O3 O 0.53833(10) 0.77552(9) 0.61472(8) 0.0588(3) Uani 1 1 d . . . . .
O4 O 0.38633(8) 0.86036(7) 0.59326(6) 0.0463(2) Uani 1 1 d . . . . .
C44 C 0.43183(10) 0.53528(8) 0.42302(9) 0.0424(2) Uani 1 1 d . . . . .
C45 C 0.53069(11) 0.49177(10) 0.41891(10) 0.0482(3) Uani 1 1 d . . . . .
H45 H 0.551539 0.486328 0.363720 0.058 Uiso 1 1 calc R U . . .
C46 C 0.40202(11) 0.54329(9) 0.50476(10) 0.0480(3) Uani 1 1 d . . . . .
H46 H 0.334914 0.573105 0.507686 0.058 Uiso 1 1 calc R U . . .
C47 C 0.36114(10) 0.57192(8) 0.33990(9) 0.0421(2) Uani 1 1 d . . . . .
C48 C 0.20179(15) 0.65442(11) 0.27811(13) 0.0583(3) Uani 1 1 d . . . . .
H48A H 0.164930 0.603223 0.216075 0.087 Uiso 1 1 calc R U . . .
H48B H 0.253078 0.702668 0.270246 0.087 Uiso 1 1 calc R U . . .
H48C H 0.138707 0.683781 0.295316 0.087 Uiso 1 1 calc R U . . .
O5 O 0.37995(8) 0.56403(6) 0.26539(7) 0.0484(2) Uani 1 1 d . . . . .
O6 O 0.27309(8) 0.61575(6) 0.35531(7) 0.0484(2) 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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.467(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.492(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.441(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A O1A 1.469(14) . ?
C3 C4 1.4517(14) . ?
C3 O1 1.3509(18) . ?
C3 O1A 1.328(11) . ?
C3 O2 1.2095(15) . ?
C4 C5 1.3933(15) . ?
C4 N1 1.3756(13) . ?
C5 C6 1.4180(14) . ?
C5 C8 1.5026(15) . ?
C6 C7 1.3966(15) . ?
C6 C10 1.5007(16) . ?
C7 C12 1.4639(13) . ?
C7 N1 1.3587(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5204(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3825(14) . ?
C12 N2 1.3702(12) . ?
C13 C14 1.4226(15) . ?
C13 C16 1.5070(16) . ?
C14 C15 1.3950(14) . ?
C14 C18 1.505(2) . ?
C14 C18A 1.607(3) . ?
C15 C20 1.4654(13) . ?
C15 N2 1.3684(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.519(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.3994(13) . ?
C20 N3 1.3473(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.3825(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3859(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.4032(12) . ?
C24 C25 1.4629(13) . ?
C24 N3 1.3486(12) . ?
C25 C26 1.4049(15) . ?
C25 C26A 1.416(6) . ?
C25 N4 1.3733(11) . ?
C26 C27 1.4251(19) . ?
C26 C29 1.5068(17) . ?
C26A C27A 1.418(9) . ?
C26A C29A 1.492(7) . ?
C27 C28 1.3901(17) . ?
C27 C31 1.5014(19) . ?
C27A C28 1.446(8) . ?
C27A C31A 1.515(9) . ?
C28 C33 1.4646(13) . ?
C28 N4 1.3682(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.512(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.516(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.478(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 C34 1.3968(14) . ?
C33 N5 1.3615(13) . ?
C34 C35 1.4225(13) . ?
C34 C37 1.4998(15) . ?
C35 C36 1.3919(14) . ?
C35 C39 1.5028(14) . ?
C36 C41 1.4493(14) . ?
C36 N5 1.3762(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5191(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5272(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.2108(14) . ?
C41 O4 1.3393(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.485(2) . ?
C42 O4 1.4540(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
C44 C45 1.3959(16) . ?
C44 C46 1.3993(17) . ?
C44 C47 1.4793(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(2) 2_666 ?
C46 H46 0.9500 . ?
C47 O5 1.2170(15) . ?
C47 O6 1.3334(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O6 1.4356(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O1 C2 C1 112.3(2) . . ?
O1 C2 H2A 109.1 . . ?
O1 C2 H2B 109.1 . . ?
C1A C2A H2AA 110.8 . . ?
C1A C2A H2AB 110.8 . . ?
H2AA C2A H2AB 108.9 . . ?
O1A C2A C1A 104.5(14) . . ?
O1A C2A H2AA 110.8 . . ?
O1A C2A H2AB 110.8 . . ?
O1 C3 C4 112.72(11) . . ?
O1A C3 C4 114.4(6) . . ?
O2 C3 C4 124.02(10) . . ?
O2 C3 O1 123.16(11) . . ?
O2 C3 O1A 116.4(6) . . ?
C5 C4 C3 133.98(10) . . ?
N1 C4 C3 117.41(9) . . ?
N1 C4 C5 108.51(9) . . ?
C4 C5 C6 106.45(9) . . ?
C4 C5 C8 127.82(10) . . ?
C6 C5 C8 125.74(10) . . ?
C5 C6 C10 127.28(10) . . ?
C7 C6 C5 107.45(9) . . ?
C7 C6 C10 125.22(10) . . ?
C6 C7 C12 129.74(9) . . ?
N1 C7 C6 108.20(9) . . ?
N1 C7 C12 121.79(9) . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
C5 C8 C9 114.05(11) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 108.9 . . ?
C6 C10 H10B 108.9 . . ?
C6 C10 C11 113.23(11) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 132.46(9) . . ?
N2 C12 C7 119.73(9) . . ?
N2 C12 C13 107.80(9) . . ?
C12 C13 C14 107.29(9) . . ?
C12 C13 C16 125.30(10) . . ?
C14 C13 C16 127.39(10) . . ?
C13 C14 C18 125.43(12) . . ?
C13 C14 C18A 123.04(15) . . ?
C15 C14 C13 107.30(9) . . ?
C15 C14 C18 125.88(12) . . ?
C15 C14 C18A 125.35(15) . . ?
C14 C15 C20 134.80(9) . . ?
N2 C15 C14 107.23(9) . . ?
N2 C15 C20 117.93(8) . . ?
C13 C16 H16A 109.0 . . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C13 113.00(14) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.7 . . ?
C14 C18 H18B 109.7 . . ?
C14 C18 C19 109.8(2) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C14 C18A H18C 110.5 . . ?
C14 C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
C19A C18A C14 106.1(3) . . ?
C19A C18A H18C 110.5 . . ?
C19A C18A H18D 110.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C15 123.12(9) . . ?
N3 C20 C15 114.60(8) . . ?
N3 C20 C21 122.21(9) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.23(9) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.14(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.62(9) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 123.15(9) . . ?
N3 C24 C23 121.50(9) . . ?
N3 C24 C25 115.32(8) . . ?
C26 C25 C24 133.93(9) . . ?
C26A C25 C24 129.8(3) . . ?
N4 C25 C24 118.63(8) . . ?
N4 C25 C26 107.08(9) . . ?
N4 C25 C26A 106.0(2) . . ?
C25 C26 C27 107.11(10) . . ?
C25 C26 C29 128.98(11) . . ?
C27 C26 C29 123.90(12) . . ?
C25 C26A C27A 105.4(5) . . ?
C25 C26A C29A 129.0(5) . . ?
C27A C26A C29A 124.7(6) . . ?
C26 C27 C31 127.39(13) . . ?
C28 C27 C26 107.32(12) . . ?
C28 C27 C31 125.13(13) . . ?
C26A C27A C28 108.5(5) . . ?
C26A C27A C31A 127.6(6) . . ?
C28 C27A C31A 122.7(6) . . ?
C27 C28 C33 129.25(10) . . ?
C27A C28 C33 129.7(3) . . ?
N4 C28 C27 107.85(9) . . ?
N4 C28 C27A 103.0(3) . . ?
N4 C28 C33 122.69(8) . . ?
C26 C29 H29A 108.9 . . ?
C26 C29 H29B 108.9 . . ?
C26 C29 C30 113.52(13) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C26A C29A H29C 108.0 . . ?
C26A C29A H29D 108.0 . . ?
C26A C29A C30A 117.4(7) . . ?
H29C C29A H29D 107.2 . . ?
C30A C29A H29C 108.0 . . ?
C30A C29A H29D 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C27 C31 H31A 109.0 . . ?
C27 C31 H31B 109.0 . . ?
C27 C31 C32 113.14(16) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C27A C31A H31C 109.7 . . ?
C27A C31A H31D 109.7 . . ?
H31C C31A H31D 108.2 . . ?
C32A C31A C27A 109.8(8) . . ?
C32A C31A H31C 109.7 . . ?
C32A C31A H31D 109.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C34 C33 C28 129.55(9) . . ?
N5 C33 C28 122.20(9) . . ?
N5 C33 C34 108.25(8) . . ?
C33 C34 C35 107.33(9) . . ?
C33 C34 C37 125.50(9) . . ?
C35 C34 C37 127.13(9) . . ?
C34 C35 C39 126.25(10) . . ?
C36 C35 C34 106.48(9) . . ?
C36 C35 C39 127.25(9) . . ?
C35 C36 C41 133.61(9) . . ?
N5 C36 C35 108.59(8) . . ?
N5 C36 C41 117.78(9) . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
C34 C37 C38 113.44(10) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 108.8 . . ?
C35 C39 H39B 108.8 . . ?
C35 C39 C40 113.66(9) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 123.98(10) . . ?
O3 C41 O4 122.32(10) . . ?
O4 C41 C36 113.69(9) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
O4 C42 H42A 109.0 . . ?
O4 C42 H42B 109.0 . . ?
O4 C42 C43 113.14(13) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 N1 H1 125.3 . . ?
C7 N1 C4 109.38(9) . . ?
C7 N1 H1 125.3 . . ?
C12 N2 H2 124.8 . . ?
C15 N2 C12 110.37(8) . . ?
C15 N2 H2 124.8 . . ?
C20 N3 C24 119.28(8) . . ?
C25 N4 H4 124.7 . . ?
C28 N4 C25 110.53(8) . . ?
C28 N4 H4 124.7 . . ?
C33 N5 C36 109.34(8) . . ?
C33 N5 H5 125.3 . . ?
C36 N5 H5 125.3 . . ?
C3 O1 C2 116.25(14) . . ?
C3 O1A C2A 117.1(11) . . ?
C41 O4 C42 116.23(9) . . ?
C45 C44 C46 119.73(13) . . ?
C45 C44 C47 118.53(11) . . ?
C46 C44 C47 121.74(11) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.76(12) 2_666 . ?
C46 C45 H45 120.1 2_666 . ?
C44 C46 H46 119.7 . . ?
C45 C46 C44 120.51(11) 2_666 . ?
C45 C46 H46 119.7 2_666 . ?
O5 C47 C44 124.76(11) . . ?
O5 C47 O6 122.85(12) . . ?
O6 C47 C44 112.39(10) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
C47 O6 C48 115.42(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 O1 C3 -83.3(3) . . . . ?
C1A C2A O1A C3 72(2) . . . . ?
C3 C4 C5 C6 175.81(12) . . . . ?
C3 C4 C5 C8 -3.9(2) . . . . ?
C3 C4 N1 C7 -175.70(10) . . . . ?
C4 C3 O1 C2 -177.93(18) . . . . ?
C4 C3 O1A C2A 176.4(11) . . . . ?
C4 C5 C6 C7 -0.66(12) . . . . ?
C4 C5 C6 C10 176.63(11) . . . . ?
C4 C5 C8 C9 -73.96(16) . . . . ?
C5 C4 N1 C7 1.12(12) . . . . ?
C5 C6 C7 C12 -172.63(10) . . . . ?
C5 C6 C7 N1 1.34(12) . . . . ?
C5 C6 C10 C11 -72.05(17) . . . . ?
C6 C5 C8 C9 106.40(13) . . . . ?
C6 C7 C12 C13 -119.07(15) . . . . ?
C6 C7 C12 N2 62.45(15) . . . . ?
C6 C7 N1 C4 -1.53(11) . . . . ?
C7 C6 C10 C11 104.78(14) . . . . ?
C7 C12 C13 C14 -178.58(12) . . . . ?
C7 C12 C13 C16 2.8(2) . . . . ?
C7 C12 N2 C15 179.13(9) . . . . ?
C8 C5 C6 C7 179.05(10) . . . . ?
C8 C5 C6 C10 -3.67(18) . . . . ?
C10 C6 C7 C12 10.02(18) . . . . ?
C10 C6 C7 N1 -176.01(11) . . . . ?
C12 C7 N1 C4 173.02(9) . . . . ?
C12 C13 C14 C15 -0.34(15) . . . . ?
C12 C13 C14 C18 166.80(17) . . . . ?
C12 C13 C14 C18A -158.1(2) . . . . ?
C12 C13 C16 C17 77.2(2) . . . . ?
C13 C12 N2 C15 0.31(12) . . . . ?
C13 C14 C15 C20 178.16(12) . . . . ?
C13 C14 C15 N2 0.53(14) . . . . ?
C13 C14 C18 C19 89.2(2) . . . . ?
C13 C14 C18A C19A -116.8(3) . . . . ?
C14 C13 C16 C17 -101.1(2) . . . . ?
C14 C15 C20 C21 22.5(2) . . . . ?
C14 C15 C20 N3 -160.41(13) . . . . ?
C14 C15 N2 C12 -0.53(13) . . . . ?
C15 C14 C18 C19 -105.9(2) . . . . ?
C15 C14 C18A C19A 89.5(3) . . . . ?
C15 C20 C21 C22 177.21(10) . . . . ?
C15 C20 N3 C24 -177.01(9) . . . . ?
C16 C13 C14 C15 178.24(13) . . . . ?
C16 C13 C14 C18 -14.6(3) . . . . ?
C16 C13 C14 C18A 20.5(3) . . . . ?
C18 C14 C15 C20 11.1(3) . . . . ?
C18 C14 C15 N2 -166.55(17) . . . . ?
C18A C14 C15 C20 -24.8(3) . . . . ?
C18A C14 C15 N2 157.6(2) . . . . ?
C20 C15 N2 C12 -178.62(9) . . . . ?
C20 C21 C22 C23 0.14(17) . . . . ?
C21 C20 N3 C24 0.13(15) . . . . ?
C21 C22 C23 C24 -0.99(17) . . . . ?
C22 C23 C24 C25 -176.26(10) . . . . ?
C22 C23 C24 N3 1.46(16) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C23 C24 C25 C26A -38.8(5) . . . . ?
C23 C24 C25 N4 171.57(10) . . . . ?
C23 C24 N3 C20 -1.03(15) . . . . ?
C24 C25 C26 C27 176.03(13) . . . . ?
C24 C25 C26 C29 -5.0(3) . . . . ?
C24 C25 C26A C27A -168.6(5) . . . . ?
C24 C25 C26A C29A 22.1(11) . . . . ?
C24 C25 N4 C28 -177.42(9) . . . . ?
C25 C24 N3 C20 176.86(9) . . . . ?
C25 C26 C27 C28 -2.01(17) . . . . ?
C25 C26 C27 C31 173.62(16) . . . . ?
C25 C26 C29 C30 -73.1(2) . . . . ?
C25 C26A C27A C28 1.5(10) . . . . ?
C25 C26A C27A C31A -166.3(10) . . . . ?
C25 C26A C29A C30A 83.8(10) . . . . ?
C26 C25 N4 C28 -3.31(13) . . . . ?
C26 C27 C28 C33 -174.63(12) . . . . ?
C26 C27 C28 N4 0.03(16) . . . . ?
C26 C27 C31 C32 -75.4(2) . . . . ?
C26A C25 N4 C28 26.4(4) . . . . ?
C26A C27A C28 C33 169.6(5) . . . . ?
C26A C27A C28 N4 13.6(9) . . . . ?
C26A C27A C31A C32A -86.6(13) . . . . ?
C27 C26 C29 C30 105.78(18) . . . . ?
C27 C28 C33 C34 59.14(18) . . . . ?
C27 C28 C33 N5 -121.04(14) . . . . ?
C27 C28 N4 C25 2.05(13) . . . . ?
C27A C26A C29A C30A -83.6(11) . . . . ?
C27A C28 C33 C34 93.2(7) . . . . ?
C27A C28 C33 N5 -86.9(7) . . . . ?
C27A C28 N4 C25 -24.7(5) . . . . ?
C28 C27 C31 C32 99.5(2) . . . . ?
C28 C27A C31A C32A 107.2(11) . . . . ?
C28 C33 C34 C35 179.77(9) . . . . ?
C28 C33 C34 C37 1.99(17) . . . . ?
C28 C33 N5 C36 -179.58(8) . . . . ?
C29 C26 C27 C28 178.91(14) . . . . ?
C29 C26 C27 C31 -5.5(3) . . . . ?
C29A C26A C27A C28 171.3(8) . . . . ?
C29A C26A C27A C31A 3.5(17) . . . . ?
C31 C27 C28 C33 9.6(2) . . . . ?
C31 C27 C28 N4 -175.73(14) . . . . ?
C31A C27A C28 C33 -21.8(13) . . . . ?
C31A C27A C28 N4 -177.9(8) . . . . ?
C33 C28 N4 C25 177.14(9) . . . . ?
C33 C34 C35 C36 -0.15(11) . . . . ?
C33 C34 C35 C39 178.57(9) . . . . ?
C33 C34 C37 C38 90.23(14) . . . . ?
C34 C33 N5 C36 0.27(11) . . . . ?
C34 C35 C36 C41 178.63(11) . . . . ?
C34 C35 C36 N5 0.32(11) . . . . ?
C34 C35 C39 C40 99.59(13) . . . . ?
C35 C34 C37 C38 -87.11(15) . . . . ?
C35 C36 C41 O3 -172.16(12) . . . . ?
C35 C36 C41 O4 8.69(17) . . . . ?
C35 C36 N5 C33 -0.37(11) . . . . ?
C36 C35 C39 C40 -81.95(14) . . . . ?
C36 C41 O4 C42 176.74(10) . . . . ?
C37 C34 C35 C36 177.58(10) . . . . ?
C37 C34 C35 C39 -3.70(16) . . . . ?
C39 C35 C36 C41 -0.08(18) . . . . ?
C39 C35 C36 N5 -178.39(9) . . . . ?
C41 C36 N5 C33 -178.99(9) . . . . ?
C43 C42 O4 C41 -78.75(18) . . . . ?
N1 C4 C5 C6 -0.26(12) . . . . ?
N1 C4 C5 C8 -179.96(10) . . . . ?
N1 C7 C12 C13 67.67(16) . . . . ?
N1 C7 C12 N2 -110.81(11) . . . . ?
N2 C12 C13 C14 0.03(14) . . . . ?
N2 C12 C13 C16 -178.60(13) . . . . ?
N2 C15 C20 C21 -160.08(10) . . . . ?
N2 C15 C20 N3 17.03(13) . . . . ?
N3 C20 C21 C22 0.31(16) . . . . ?
N3 C24 C25 C26 -178.45(14) . . . . ?
N3 C24 C25 C26A 143.4(4) . . . . ?
N3 C24 C25 N4 -6.28(14) . . . . ?
N4 C25 C26 C27 3.21(16) . . . . ?
N4 C25 C26 C29 -177.78(14) . . . . ?
N4 C25 C26A C27A -16.1(7) . . . . ?
N4 C25 C26A C29A 174.6(8) . . . . ?
N4 C28 C33 C34 -114.82(12) . . . . ?
N4 C28 C33 N5 65.00(14) . . . . ?
N5 C33 C34 C35 -0.07(11) . . . . ?
N5 C33 C34 C37 -177.85(9) . . . . ?
N5 C36 C41 O3 6.04(17) . . . . ?
N5 C36 C41 O4 -173.12(9) . . . . ?
O1 C3 C4 C5 -7.2(2) . . . . ?
O1 C3 C4 N1 168.63(14) . . . . ?
O1A C3 C4 C5 23.0(9) . . . . ?
O1A C3 C4 N1 -161.2(9) . . . . ?
O2 C3 C4 C5 176.47(14) . . . . ?
O2 C3 C4 N1 -7.72(19) . . . . ?
O2 C3 O1 C2 -1.5(3) . . . . ?
O2 C3 O1A C2A 20.7(17) . . . . ?
O3 C41 O4 C42 -2.43(18) . . . . ?
C44 C47 O6 C48 179.11(10) . . . . ?
C45 C44 C46 C45 -0.2(2) . . . 2_666 ?
C45 C44 C47 O5 2.81(17) . . . . ?
C45 C44 C47 O6 -176.95(10) . . . . ?
C46 C44 C45 C46 0.2(2) . . . 2_666 ?
C46 C44 C47 O5 -177.22(11) . . . . ?
C46 C44 C47 O6 3.02(15) . . . . ?
C47 C44 C45 C46 -179.81(11) . . . 2_666 ?
C47 C44 C46 C45 179.81(11) . . . 2_666 ?
O5 C47 O6 C48 -0.66(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 285.9 62.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_211019l_0m
_database_code_depnum_ccdc_archive 'CCDC 2419266'
loop_
_audit_author_name
_audit_author_address
Wuyingcong
;South Central Minzu University
China
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H57 N5 O4), C6 Cl4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C94 H118 Cl8 N10 O10'
_chemical_formula_weight         1831.58
_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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.361(2)
_cell_length_b                   17.925(3)
_cell_length_c                   19.975(3)
_cell_angle_alpha                103.894(5)
_cell_angle_beta                 91.039(5)
_cell_angle_gamma                114.731(5)
_cell_volume                     4805.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.5256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            105514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.484
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13401
_reflns_number_total             18551
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 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    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         18551
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+2.4155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1977
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 Cl3T-C2T = Cl3S-C2S = Cl4T-C2T = Cl4S-C2S 
 1.73 with sigma of 0.02 
 C53-C54 \\sim C53-C54A 
 with sigma of 0.02 
 Cl3S-Cl4S \\sim Cl3T-Cl4T 
 with sigma of 0.04 
 C2S-Cl3S \\sim C2T-Cl3T 
 with sigma of 0.02 
 C2S-Cl4S \\sim C2T-Cl4T 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C2S) = Uanis(C2T) 
Uanis(Cl3T) = Uanis(Cl3S) 
Uanis(Cl4S) = Uanis(Cl4T) 
4. Others 
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1) 
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1) 
 Sof(Cl3T)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(Cl4T)=1-FVAR(2) 
 Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(Cl3S)=Sof(Cl4S)=FVAR(2) 
5.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B), C53(H53C,H53D), C59(H59A, 
 H59B), C61(H61A,H61B), C72(H72A,H72B), C74(H74A,H74B), C80(H80A,H80B), 
 C82(H82A,H82B), C85(H85A,H85B), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C2T(H2TA,H2TB) 
5.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), C23(H23), C64(H64), C65(H65), C66(H66), N1(H1), N2(H2), 
 N4(H4), N5(H5), N6(H6), N7(H7), N9(H9), N10(H10) 
5.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B, 
 H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A, 
 H52B,H52C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), 
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C81(H81A,H81B,H81C), C83(H83A,H83B, 
 H83C), C86(H86A,H86B,H86C), C54A(H54D,H54E,H54F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6397(2) 1.1176(2) 0.48938(16) 0.0595(8) Uani 1 1 d . . . . .
H1A H 0.705776 1.122459 0.491224 0.089 Uiso 1 1 calc R U . . .
H1B H 0.602908 1.079780 0.517233 0.089 Uiso 1 1 calc R U . . .
H1C H 0.641847 1.174185 0.508052 0.089 Uiso 1 1 calc R U . . .
C2 C 0.5921(2) 1.0814(2) 0.41563(15) 0.0590(9) Uani 1 1 d . . . . .
H2A H 0.625068 1.121411 0.387703 0.071 Uiso 1 1 calc R U . . .
H2B H 0.594450 1.026444 0.394746 0.071 Uiso 1 1 calc R U . . .
C3 C 0.43715(19) 1.04131(18) 0.35633(13) 0.0413(6) Uani 1 1 d . . . . .
C4 C 0.33884(18) 1.02841(16) 0.36232(13) 0.0361(6) Uani 1 1 d . . . . .
C5 C 0.28977(19) 1.03805(18) 0.41916(13) 0.0414(6) Uani 1 1 d . . . . .
C6 C 0.19335(19) 1.01241(19) 0.39185(14) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.18600(18) 0.98898(17) 0.31956(14) 0.0381(6) Uani 1 1 d . . . . .
C8 C 0.3316(2) 1.0758(2) 0.49476(14) 0.0531(8) Uani 1 1 d . . . . .
H8A H 0.378219 1.053625 0.504801 0.064 Uiso 1 1 calc R U . . .
H8B H 0.279074 1.057437 0.523693 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3825(3) 1.1723(2) 0.51442(18) 0.0729(11) Uani 1 1 d . . . . .
H9A H 0.436692 1.190772 0.487617 0.109 Uiso 1 1 calc R U . . .
H9B H 0.406812 1.194159 0.564241 0.109 Uiso 1 1 calc R U . . .
H9C H 0.336816 1.194532 0.504123 0.109 Uiso 1 1 calc R U . . .
C10 C 0.1111(2) 1.0072(3) 0.43309(18) 0.0730(11) Uani 1 1 d . . . . .
H10A H 0.059229 1.009377 0.404558 0.088 Uiso 1 1 calc R U . . .
H10B H 0.133995 1.056546 0.475009 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0707(3) 0.9233(4) 0.4550(2) 0.1132(19) Uani 1 1 d . . . . .
H11A H 0.039605 0.874742 0.413646 0.170 Uiso 1 1 calc R U . . .
H11B H 0.023049 0.923742 0.486915 0.170 Uiso 1 1 calc R U . . .
H11C H 0.123684 0.918094 0.478384 0.170 Uiso 1 1 calc R U . . .
C12 C 0.10311(18) 0.96271(17) 0.26739(14) 0.0384(6) Uani 1 1 d . . . . .
C13 C 0.0781(2) 1.01057(19) 0.23247(17) 0.0521(7) Uani 1 1 d . . . . .
C14 C -0.0134(2) 0.95669(19) 0.19271(16) 0.0491(7) Uani 1 1 d . . . . .
C15 C -0.04272(18) 0.87584(16) 0.20396(13) 0.0356(6) Uani 1 1 d . . . . .
C16 C 0.1382(3) 1.1064(2) 0.2421(2) 0.0738(10) Uani 1 1 d . . . . .
H16A H 0.095770 1.135736 0.251456 0.089 Uiso 1 1 calc R U . . .
H16B H 0.188473 1.129781 0.283005 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1856(3) 1.1243(3) 0.1795(3) 0.0977(14) Uani 1 1 d . . . . .
H17A H 0.136051 1.107534 0.140241 0.147 Uiso 1 1 calc R U . . .
H17B H 0.223604 1.091719 0.167881 0.147 Uiso 1 1 calc R U . . .
H17C H 0.228420 1.185450 0.189415 0.147 Uiso 1 1 calc R U . . .
C18 C -0.0692(2) 0.9848(2) 0.14802(18) 0.0587(8) Uani 1 1 d . . . . .
H18A H -0.137989 0.961114 0.155552 0.070 Uiso 1 1 calc R U . . .
H18B H -0.042610 1.047806 0.162156 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0621(3) 0.9542(3) 0.0715(2) 0.0765(11) Uani 1 1 d . . . . .
H19A H -0.099599 0.971595 0.043668 0.115 Uiso 1 1 calc R U . . .
H19B H -0.087855 0.891813 0.057633 0.115 Uiso 1 1 calc R U . . .
H19C H 0.005792 0.979409 0.063756 0.115 Uiso 1 1 calc R U . . .
C20 C -0.13004(17) 0.79447(16) 0.18133(12) 0.0322(5) Uani 1 1 d . . . . .
C21 C -0.21022(19) 0.78160(17) 0.13805(13) 0.0381(6) Uani 1 1 d . . . . .
H21 H -0.210288 0.826005 0.119974 0.046 Uiso 1 1 calc R U . . .
C22 C -0.28916(19) 0.70326(17) 0.12210(13) 0.0402(6) Uani 1 1 d . . . . .
H22 H -0.344834 0.693361 0.093180 0.048 Uiso 1 1 calc R U . . .
C23 C -0.28768(18) 0.63880(17) 0.14808(13) 0.0369(6) Uani 1 1 d . . . . .
H23 H -0.341443 0.584154 0.136570 0.044 Uiso 1 1 calc R U . . .
C24 C -0.20587(17) 0.65559(15) 0.19142(12) 0.0313(5) Uani 1 1 d . . . . .
C25 C -0.19782(17) 0.59482(15) 0.22626(12) 0.0320(5) Uani 1 1 d . . . . .
C26 C -0.26203(17) 0.51569(16) 0.23306(12) 0.0328(5) Uani 1 1 d . . . . .
C27 C -0.21431(18) 0.49489(15) 0.28271(12) 0.0342(5) Uani 1 1 d . . . . .
C28 C -0.12239(18) 0.56214(16) 0.30420(12) 0.0339(5) Uani 1 1 d . . . . .
C29 C -0.36402(18) 0.46048(17) 0.19649(13) 0.0375(6) Uani 1 1 d . . . . .
H29A H -0.398321 0.496825 0.198221 0.045 Uiso 1 1 calc R U . . .
H29B H -0.398133 0.417912 0.222066 0.045 Uiso 1 1 calc R U . . .
C30 C -0.3697(2) 0.41360(18) 0.12076(14) 0.0448(7) Uani 1 1 d . . . . .
H30A H -0.333566 0.454964 0.095418 0.067 Uiso 1 1 calc R U . . .
H30B H -0.437541 0.382621 0.099469 0.067 Uiso 1 1 calc R U . . .
H30C H -0.341797 0.373092 0.118716 0.067 Uiso 1 1 calc R U . . .
C31 C -0.2539(2) 0.41610(17) 0.30764(14) 0.0411(6) Uani 1 1 d . . . . .
H31A H -0.320835 0.403834 0.317223 0.049 Uiso 1 1 calc R U . . .
H31B H -0.214885 0.427813 0.352169 0.049 Uiso 1 1 calc R U . . .
C32 C -0.2552(3) 0.3367(2) 0.25742(18) 0.0603(8) Uani 1 1 d . . . . .
H32A H -0.294378 0.323788 0.213238 0.091 Uiso 1 1 calc R U . . .
H32B H -0.283112 0.288313 0.277554 0.091 Uiso 1 1 calc R U . . .
H32C H -0.188979 0.346920 0.249155 0.091 Uiso 1 1 calc R U . . .
C33 C -0.04485(18) 0.57766(15) 0.35705(13) 0.0333(5) Uani 1 1 d . . . . .
C34 C -0.04493(18) 0.58758(15) 0.42854(12) 0.0336(5) Uani 1 1 d . . . . .
C35 C 0.04795(18) 0.60156(15) 0.45646(12) 0.0333(5) Uani 1 1 d . . . . .
C36 C 0.10170(19) 0.60038(17) 0.40111(13) 0.0365(6) Uani 1 1 d . . . . .
C37 C -0.1267(2) 0.58856(18) 0.46762(14) 0.0429(6) Uani 1 1 d . . . . .
H37A H -0.132953 0.556466 0.502673 0.052 Uiso 1 1 calc R U . . .
H37B H -0.187500 0.558622 0.434746 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1146(3) 0.6779(2) 0.50433(19) 0.0666(9) Uani 1 1 d . . . . .
H38A H -0.106145 0.710894 0.470291 0.100 Uiso 1 1 calc R U . . .
H38B H -0.057573 0.706382 0.539860 0.100 Uiso 1 1 calc R U . . .
H38C H -0.172181 0.674003 0.526456 0.100 Uiso 1 1 calc R U . . .
C39 C 0.0805(2) 0.61561(17) 0.53181(13) 0.0398(6) Uani 1 1 d . . . . .
H39A H 0.117424 0.582283 0.534577 0.048 Uiso 1 1 calc R U . . .
H39B H 0.022642 0.593264 0.555402 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1428(2) 0.70827(19) 0.57057(16) 0.0566(8) Uani 1 1 d . . . . .
H40A H 0.203758 0.729191 0.551034 0.085 Uiso 1 1 calc R U . . .
H40B H 0.156301 0.712979 0.619933 0.085 Uiso 1 1 calc R U . . .
H40C H 0.108466 0.742522 0.565803 0.085 Uiso 1 1 calc R U . . .
C41 C 0.1995(2) 0.60997(18) 0.39530(14) 0.0431(6) Uani 1 1 d . . . . .
C42 C 0.3474(2) 0.6324(2) 0.45410(16) 0.0549(8) Uani 1 1 d . . . . .
H42A H 0.385987 0.683096 0.437810 0.066 Uiso 1 1 calc R U . . .
H42B H 0.349514 0.581667 0.422332 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3864(3) 0.6444(3) 0.52670(18) 0.0706(10) Uani 1 1 d . . . . .
H43A H 0.454139 0.653867 0.528486 0.106 Uiso 1 1 calc R U . . .
H43B H 0.348504 0.593225 0.541673 0.106 Uiso 1 1 calc R U . . .
H43C H 0.382216 0.693886 0.557699 0.106 Uiso 1 1 calc R U . . .
C44 C -0.1143(3) 0.4186(3) 0.1220(2) 0.0840(12) Uani 1 1 d . . . . .
H44A H -0.119570 0.362742 0.095897 0.126 Uiso 1 1 calc R U . . .
H44B H -0.178205 0.418304 0.119011 0.126 Uiso 1 1 calc R U . . .
H44C H -0.089842 0.430294 0.170912 0.126 Uiso 1 1 calc R U . . .
C45 C -0.0471(2) 0.4853(2) 0.09240(16) 0.0583(8) Uani 1 1 d . . . . .
H45A H -0.075316 0.477611 0.044871 0.070 Uiso 1 1 calc R U . . .
H45B H -0.036739 0.542286 0.121388 0.070 Uiso 1 1 calc R U . . .
C46 C 0.10620(18) 0.51669(17) 0.14936(13) 0.0359(6) Uani 1 1 d . . . . .
C47 C 0.19097(17) 0.50063(16) 0.14590(13) 0.0343(5) Uani 1 1 d . . . . .
C48 C 0.22488(18) 0.45792(17) 0.09264(13) 0.0380(6) Uani 1 1 d . . . . .
C49 C 0.31207(18) 0.46301(17) 0.12246(13) 0.0389(6) Uani 1 1 d . . . . .
C50 C 0.32937(17) 0.50869(16) 0.19221(13) 0.0334(5) Uani 1 1 d . . . . .
C51 C 0.1801(2) 0.4154(2) 0.01772(14) 0.0527(8) Uani 1 1 d . . . . .
H51A H 0.231760 0.416465 -0.011471 0.063 Uiso 1 1 calc R U . . .
H51B H 0.149273 0.448484 0.002694 0.063 Uiso 1 1 calc R U . . .
C52 C 0.1054(3) 0.3242(2) 0.0057(2) 0.0751(11) Uani 1 1 d . . . . .
H52A H 0.080543 0.299251 -0.043959 0.113 Uiso 1 1 calc R U . . .
H52B H 0.052028 0.322898 0.032297 0.113 Uiso 1 1 calc R U . . .
H52C H 0.135146 0.291161 0.021007 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3773(2) 0.4285(2) 0.08580(16) 0.0532(8) Uani 1 1 d D . . . .
H53A H 0.443122 0.460248 0.112241 0.064 Uiso 0.481(8) 1 calc R U P A 1
H53B H 0.381238 0.438776 0.039152 0.064 Uiso 0.481(8) 1 calc R U P A 1
H53C H 0.414228 0.417346 0.120137 0.064 Uiso 0.519(8) 1 calc R U P A 2
H53D H 0.337208 0.373476 0.051166 0.064 Uiso 0.519(8) 1 calc R U P A 2
C54 C 0.3441(5) 0.3347(4) 0.0776(4) 0.064(2) Uani 0.481(8) 1 d D . P A 1
H54A H 0.342641 0.324309 0.123596 0.096 Uiso 0.481(8) 1 calc R U P A 1
H54B H 0.388889 0.315989 0.052609 0.096 Uiso 0.481(8) 1 calc R U P A 1
H54C H 0.279108 0.302766 0.051141 0.096 Uiso 0.481(8) 1 calc R U P A 1
C55 C 0.41241(17) 0.53465(16) 0.24418(13) 0.0331(5) Uani 1 1 d . . . . .
C56 C 0.43557(18) 0.49033(16) 0.28422(13) 0.0338(5) Uani 1 1 d . . . . .
C57 C 0.52927(17) 0.54548(15) 0.32226(12) 0.0314(5) Uani 1 1 d . . . . .
C58 C 0.56071(17) 0.62164(15) 0.30341(12) 0.0311(5) Uani 1 1 d . . . . .
C59 C 0.3722(2) 0.39968(18) 0.28494(16) 0.0482(7) Uani 1 1 d . . . . .
H59A H 0.320251 0.373026 0.244852 0.058 Uiso 1 1 calc R U . . .
H59B H 0.411508 0.367247 0.278730 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3267(3) 0.3921(3) 0.3504(2) 0.0800(12) Uani 1 1 d . . . . .
H60A H 0.286093 0.331801 0.346935 0.120 Uiso 1 1 calc R U . . .
H60B H 0.286887 0.423376 0.356819 0.120 Uiso 1 1 calc R U . . .
H60C H 0.377544 0.416198 0.390324 0.120 Uiso 1 1 calc R U . . .
C61 C 0.5826(2) 0.52332(17) 0.37179(13) 0.0393(6) Uani 1 1 d . . . . .
H61A H 0.648882 0.537625 0.359838 0.047 Uiso 1 1 calc R U . . .
H61B H 0.549767 0.460970 0.365884 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5889(2) 0.5696(2) 0.44796(14) 0.0527(7) Uani 1 1 d . . . . .
H62A H 0.618047 0.631305 0.453835 0.079 Uiso 1 1 calc R U . . .
H62B H 0.628948 0.555939 0.477233 0.079 Uiso 1 1 calc R U . . .
H62C H 0.523861 0.551095 0.461696 0.079 Uiso 1 1 calc R U . . .
C63 C 0.64875(17) 0.70176(15) 0.32061(11) 0.0303(5) Uani 1 1 d . . . . .
C64 C 0.73304(18) 0.71655(17) 0.35970(13) 0.0364(6) Uani 1 1 d . . . . .
H64 H 0.736897 0.673114 0.377298 0.044 Uiso 1 1 calc R U . . .
C65 C 0.81107(19) 0.79574(18) 0.37241(14) 0.0408(6) Uani 1 1 d . . . . .
H65 H 0.869409 0.806932 0.398787 0.049 Uiso 1 1 calc R U . . .
C66 C 0.80475(18) 0.85877(17) 0.34697(13) 0.0375(6) Uani 1 1 d . . . . .
H66 H 0.857876 0.913570 0.355842 0.045 Uiso 1 1 calc R U . . .
C67 C 0.71844(17) 0.83979(15) 0.30800(12) 0.0300(5) Uani 1 1 d . . . . .
C68 C 0.70188(17) 0.90040(15) 0.27715(12) 0.0316(5) Uani 1 1 d . . . . .
C69 C 0.73930(18) 0.98896(16) 0.29443(13) 0.0362(6) Uani 1 1 d . . . . .
C70 C 0.68587(18) 1.00897(16) 0.24843(13) 0.0352(5) Uani 1 1 d . . . . .
C71 C 0.61750(18) 0.93241(16) 0.20487(12) 0.0330(5) Uani 1 1 d . . . . .
C72 C 0.8164(2) 1.05197(18) 0.35420(14) 0.0439(6) Uani 1 1 d . . . . .
H72A H 0.799556 1.099565 0.374245 0.053 Uiso 1 1 calc R U . . .
H72B H 0.816123 1.023252 0.390856 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9173(2) 1.0885(2) 0.33478(19) 0.0638(9) Uani 1 1 d . . . . .
H73A H 0.920494 1.122732 0.302510 0.096 Uiso 1 1 calc R U . . .
H73B H 0.933574 1.041852 0.312405 0.096 Uiso 1 1 calc R U . . .
H73C H 0.963493 1.124675 0.376822 0.096 Uiso 1 1 calc R U . . .
C74 C 0.7033(2) 1.09685(17) 0.24408(14) 0.0432(6) Uani 1 1 d . . . . .
H74A H 0.731461 1.137975 0.290484 0.052 Uiso 1 1 calc R U . . .
H74B H 0.640646 1.096509 0.230913 0.052 Uiso 1 1 calc R U . . .
C75 C 0.7706(3) 1.1260(2) 0.1917(2) 0.0649(9) Uani 1 1 d . . . . .
H75A H 0.743085 1.085360 0.145674 0.097 Uiso 1 1 calc R U . . .
H75B H 0.833646 1.128887 0.205638 0.097 Uiso 1 1 calc R U . . .
H75C H 0.778560 1.182589 0.189782 0.097 Uiso 1 1 calc R U . . .
C76 C 0.54107(18) 0.91341(15) 0.14982(12) 0.0327(5) Uani 1 1 d . . . . .
C77 C 0.52457(19) 0.86971(16) 0.07947(13) 0.0361(6) Uani 1 1 d . . . . .
C78 C 0.43869(18) 0.86726(16) 0.04979(12) 0.0348(5) Uani 1 1 d . . . . .
C79 C 0.40502(18) 0.90960(15) 0.10384(12) 0.0331(5) Uani 1 1 d . . . . .
C80 C 0.5881(2) 0.8333(2) 0.04292(15) 0.0507(7) Uani 1 1 d . . . . .
H80A H 0.548016 0.783337 0.003663 0.061 Uiso 1 1 calc R U . . .
H80B H 0.616039 0.812913 0.075643 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6692(3) 0.8959(3) 0.0154(2) 0.0842(12) Uani 1 1 d . . . . .
H81A H 0.642217 0.914030 -0.019002 0.126 Uiso 1 1 calc R U . . .
H81B H 0.708951 0.868625 -0.006547 0.126 Uiso 1 1 calc R U . . .
H81C H 0.709214 0.945720 0.053892 0.126 Uiso 1 1 calc R U . . .
C82 C 0.3954(2) 0.82895(17) -0.02539(13) 0.0409(6) Uani 1 1 d . . . . .
H82A H 0.324028 0.801523 -0.028181 0.049 Uiso 1 1 calc R U . . .
H82B H 0.415890 0.783941 -0.046304 0.049 Uiso 1 1 calc R U . . .
C83 C 0.4241(3) 0.8932(2) -0.06716(15) 0.0580(8) Uani 1 1 d . . . . .
H83A H 0.396651 0.863971 -0.116056 0.087 Uiso 1 1 calc R U . . .
H83B H 0.494742 0.921979 -0.063496 0.087 Uiso 1 1 calc R U . . .
H83C H 0.399470 0.935490 -0.049124 0.087 Uiso 1 1 calc R U . . .
C84 C 0.32065(19) 0.92542(17) 0.10771(13) 0.0380(6) Uani 1 1 d . . . . .
C85 C 0.1732(2) 0.9050(2) 0.04934(16) 0.0520(7) Uani 1 1 d . . . . .
H85A H 0.187323 0.966166 0.061883 0.062 Uiso 1 1 calc R U . . .
H85B H 0.135361 0.878752 0.084005 0.062 Uiso 1 1 calc R U . . .
C86 C 0.1178(2) 0.8606(2) -0.02237(17) 0.0610(9) Uani 1 1 d . . . . .
H86A H 0.154008 0.889763 -0.055611 0.091 Uiso 1 1 calc R U . . .
H86B H 0.054598 0.861920 -0.022954 0.091 Uiso 1 1 calc R U . . .
H86C H 0.108453 0.801210 -0.035390 0.091 Uiso 1 1 calc R U . . .
C87 C 0.2774(2) 0.70041(17) 0.12441(14) 0.0446(6) Uani 1 1 d . . . . .
C88 C 0.35401(19) 0.72465(17) 0.18353(14) 0.0409(6) Uani 1 1 d . . . . .
C89 C 0.3374(2) 0.76245(18) 0.25377(15) 0.0452(7) Uani 1 1 d . . . . .
C90 C 0.1779(2) 0.74265(18) 0.20643(17) 0.0506(7) Uani 1 1 d . . . . .
C91 C 0.2549(2) 0.76886(18) 0.26495(16) 0.0479(7) Uani 1 1 d . . . . .
C92 C 0.1977(2) 0.71096(18) 0.13534(16) 0.0493(7) Uani 1 1 d . . . . .
Cl1 Cl 0.11040(7) 0.68712(6) 0.06934(5) 0.0769(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42960(6) 0.79466(6) 0.31898(4) 0.0658(2) Uani 1 1 d . . . . .
Cl3 Cl 0.29891(6) 0.65625(5) 0.04449(4) 0.0596(2) Uani 1 1 d . . . . .
Cl4 Cl 0.23073(7) 0.80731(6) 0.34498(4) 0.0689(2) Uani 1 1 d . . . . .
N1 N 0.27458(15) 0.99864(14) 0.30304(11) 0.0379(5) Uani 1 1 d . . . . .
H1 H 0.288738 0.987411 0.260393 0.046 Uiso 1 1 calc R U . . .
N2 N 0.02833(15) 0.88285(13) 0.25070(11) 0.0360(5) Uani 1 1 d . . . . .
H2 H 0.026095 0.841266 0.267776 0.043 Uiso 1 1 calc R U . . .
N3 N -0.12815(14) 0.73225(13) 0.20712(10) 0.0319(4) Uani 1 1 d . . . . .
N4 N -0.11368(14) 0.62078(13) 0.26891(10) 0.0329(4) Uani 1 1 d . . . . .
H4 H -0.061374 0.668578 0.272964 0.039 Uiso 1 1 calc R U . . .
N5 N 0.04393(15) 0.58583(14) 0.34155(10) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.061742 0.582339 0.299721 0.045 Uiso 1 1 calc R U . . .
N6 N 0.25628(14) 0.53162(13) 0.20554(10) 0.0322(4) Uani 1 1 d . . . . .
H6 H 0.251307 0.561596 0.245952 0.039 Uiso 1 1 calc R U . . .
N7 N 0.48828(14) 0.61320(13) 0.25667(10) 0.0331(5) Uani 1 1 d . . . . .
H7 H 0.490629 0.653189 0.237409 0.040 Uiso 1 1 calc R U . . .
N8 N 0.64281(14) 0.76261(12) 0.29458(10) 0.0300(4) Uani 1 1 d . . . . .
N9 N 0.62825(14) 0.86785(13) 0.22356(10) 0.0315(4) Uani 1 1 d . . . . .
H9 H 0.592767 0.813092 0.203875 0.038 Uiso 1 1 calc R U . . .
N10 N 0.46821(15) 0.93694(13) 0.16341(10) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.462554 0.965410 0.204297 0.042 Uiso 1 1 calc R U . . .
O1 O 0.49208(13) 1.06880(14) 0.41734(9) 0.0481(5) Uani 1 1 d . . . . .
O2 O 0.46858(14) 1.02903(15) 0.30075(10) 0.0559(6) Uani 1 1 d . . . . .
O3 O 0.24836(13) 0.62102(13) 0.45566(9) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.23560(15) 0.60972(17) 0.34150(10) 0.0658(6) Uani 1 1 d . . . . .
O5 O 0.04502(13) 0.48003(14) 0.08992(9) 0.0481(5) Uani 1 1 d . . . . .
O6 O 0.09256(13) 0.56082(13) 0.20100(9) 0.0443(4) Uani 1 1 d . . . . .
O7 O 0.26257(13) 0.89523(13) 0.04773(9) 0.0461(5) Uani 1 1 d . . . . .
O8 O 0.30255(16) 0.96346(17) 0.16081(10) 0.0633(6) Uani 1 1 d . . . . .
O9 O 0.10256(17) 0.74808(16) 0.21622(15) 0.0755(7) Uani 1 1 d . . . . .
O10 O 0.42627(14) 0.71442(13) 0.17367(11) 0.0506(5) Uani 1 1 d . . . . .
C1S C 0.5455(4) 0.8275(3) 0.7672(2) 0.0835(12) Uani 1 1 d . . . . .
H1SA H 0.491009 0.843465 0.770836 0.100 Uiso 1 1 calc R U . . .
H1SB H 0.606317 0.880808 0.777558 0.100 Uiso 1 1 calc R U . . .
Cl1S Cl 0.54421(9) 0.77316(7) 0.82876(5) 0.0856(3) Uani 1 1 d . . . . .
Cl2S Cl 0.53647(14) 0.76883(8) 0.68433(6) 0.1287(6) Uani 1 1 d . . . . .
C2S C 0.1025(5) 0.3383(6) 0.2453(5) 0.152(4) Uani 0.664(3) 1 d D . P B 1
H2SA H 0.148564 0.381699 0.224676 0.183 Uiso 0.664(3) 1 calc R U P B 1
H2SB H 0.141824 0.323035 0.274440 0.183 Uiso 0.664(3) 1 calc R U P B 1
Cl3S Cl 0.0426(5) 0.2543(2) 0.1818(2) 0.1853(14) Uani 0.664(3) 1 d D . P B 1
Cl4S Cl 0.0479(3) 0.3882(2) 0.30079(17) 0.1761(13) Uani 0.664(3) 1 d D . P B 1
C54A C 0.4468(5) 0.4878(6) 0.0496(4) 0.083(3) Uani 0.519(8) 1 d D . P A 2
H54D H 0.411268 0.491762 0.010386 0.125 Uiso 0.519(8) 1 calc R U P A 2
H54E H 0.493351 0.465985 0.032381 0.125 Uiso 0.519(8) 1 calc R U P A 2
H54F H 0.481450 0.544577 0.082352 0.125 Uiso 0.519(8) 1 calc R U P A 2
Cl3T Cl 0.0517(11) 0.2951(5) 0.1810(5) 0.1853(14) Uani 0.336(3) 1 d D . P B 2
C2T C 0.0526(13) 0.3687(10) 0.2492(7) 0.152(4) Uani 0.336(3) 1 d D . P B 2
H2TA H -0.002572 0.381951 0.241542 0.183 Uiso 0.336(3) 1 calc R U P B 2
H2TB H 0.113157 0.421629 0.255817 0.183 Uiso 0.336(3) 1 calc R U P B 2
Cl4T Cl 0.0445(6) 0.3325(5) 0.3213(3) 0.1761(13) Uani 0.336(3) 1 d D . P B 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O1 1.458(3) . ?
C3 C4 1.441(4) . ?
C3 O1 1.329(3) . ?
C3 O2 1.227(3) . ?
C4 C5 1.390(4) . ?
C4 N1 1.369(3) . ?
C5 C6 1.408(4) . ?
C5 C8 1.504(4) . ?
C6 C7 1.392(4) . ?
C6 C10 1.504(4) . ?
C7 C12 1.464(4) . ?
C7 N1 1.355(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.545(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(4) . ?
C12 N2 1.364(3) . ?
C13 C14 1.412(4) . ?
C13 C16 1.533(5) . ?
C14 C15 1.403(4) . ?
C14 C18 1.528(4) . ?
C15 C20 1.468(4) . ?
C15 N2 1.368(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.492(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.518(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.395(3) . ?
C20 N3 1.346(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 C25 1.470(3) . ?
C24 N3 1.349(3) . ?
C25 C26 1.389(4) . ?
C25 N4 1.371(3) . ?
C26 C27 1.428(3) . ?
C26 C29 1.510(3) . ?
C27 C28 1.392(4) . ?
C27 C31 1.498(4) . ?
C28 C33 1.465(3) . ?
C28 N4 1.364(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.396(3) . ?
C33 N5 1.359(3) . ?
C34 C35 1.419(4) . ?
C34 C37 1.495(4) . ?
C35 C36 1.393(4) . ?
C35 C39 1.505(3) . ?
C36 C41 1.448(4) . ?
C36 N5 1.375(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.516(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.336(3) . ?
C41 O4 1.218(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.490(4) . ?
C42 O3 1.450(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.475(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O5 1.459(3) . ?
C46 C47 1.446(3) . ?
C46 O5 1.339(3) . ?
C46 O6 1.220(3) . ?
C47 C48 1.397(4) . ?
C47 N6 1.381(3) . ?
C48 C49 1.414(4) . ?
C48 C51 1.507(4) . ?
C49 C50 1.392(4) . ?
C49 C53 1.500(4) . ?
C50 C55 1.464(3) . ?
C50 N6 1.358(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.510(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.504(7) . ?
C53 C54A 1.497(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.389(3) . ?
C55 N7 1.360(3) . ?
C56 C57 1.427(4) . ?
C56 C59 1.509(4) . ?
C57 C58 1.393(3) . ?
C57 C61 1.496(3) . ?
C58 C63 1.460(4) . ?
C58 N7 1.373(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.527(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.390(3) . ?
C63 N8 1.350(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(3) . ?
C67 C68 1.474(3) . ?
C67 N8 1.342(3) . ?
C68 C69 1.391(4) . ?
C68 N9 1.367(3) . ?
C69 C70 1.423(4) . ?
C69 C72 1.512(4) . ?
C70 C71 1.390(4) . ?
C70 C74 1.508(4) . ?
C71 C76 1.464(3) . ?
C71 N9 1.368(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.509(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.512(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.395(3) . ?
C76 N10 1.362(3) . ?
C77 C78 1.416(3) . ?
C77 C80 1.498(4) . ?
C78 C79 1.401(3) . ?
C78 C82 1.502(3) . ?
C79 C84 1.438(4) . ?
C79 N10 1.370(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.504(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.506(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O7 1.331(3) . ?
C84 O8 1.220(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.500(4) . ?
C85 O7 1.455(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.498(4) . ?
C87 C92 1.329(4) . ?
C87 Cl3 1.708(3) . ?
C88 C89 1.481(4) . ?
C88 O10 1.211(3) . ?
C89 C91 1.337(4) . ?
C89 Cl2 1.710(3) . ?
C90 C91 1.486(4) . ?
C90 C92 1.484(4) . ?
C90 O9 1.217(4) . ?
C91 Cl4 1.696(3) . ?
C92 Cl1 1.704(3) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl1S 1.738(4) . ?
C1S Cl2S 1.703(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S Cl3S 1.613(9) . ?
C2S Cl4S 1.709(9) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
Cl3T C2T 1.647(14) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T Cl4T 1.702(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C2 C1 106.5(2) . . ?
O1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
O1 C3 C4 113.5(2) . . ?
O2 C3 C4 124.1(2) . . ?
O2 C3 O1 122.4(2) . . ?
C5 C4 C3 132.8(2) . . ?
N1 C4 C3 119.1(2) . . ?
N1 C4 C5 108.1(2) . . ?
C4 C5 C6 106.3(2) . . ?
C4 C5 C8 127.5(2) . . ?
C6 C5 C8 125.9(2) . . ?
C5 C6 C10 126.3(3) . . ?
C7 C6 C5 108.2(2) . . ?
C7 C6 C10 125.5(3) . . ?
C6 C7 C12 129.5(2) . . ?
N1 C7 C6 107.2(2) . . ?
N1 C7 C12 123.2(2) . . ?
C5 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
C5 C8 C9 112.2(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.7 . . ?
C6 C10 H10B 109.7 . . ?
C6 C10 C11 109.9(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 130.0(2) . . ?
N2 C12 C7 122.4(2) . . ?
N2 C12 C13 107.2(2) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C16 124.1(3) . . ?
C14 C13 C16 128.1(3) . . ?
C13 C14 C18 124.8(3) . . ?
C15 C14 C13 107.5(2) . . ?
C15 C14 C18 127.7(3) . . ?
C14 C15 C20 134.8(2) . . ?
N2 C15 C14 106.4(2) . . ?
N2 C15 C20 118.6(2) . . ?
C13 C16 H16A 109.2 . . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C13 111.9(4) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C14 110.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.8(2) . . ?
N3 C20 C15 114.5(2) . . ?
N3 C20 C21 121.7(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 124.1(2) . . ?
N3 C24 C23 121.4(2) . . ?
N3 C24 C25 114.5(2) . . ?
C26 C25 C24 134.3(2) . . ?
N4 C25 C24 117.7(2) . . ?
N4 C25 C26 107.5(2) . . ?
C25 C26 C27 107.2(2) . . ?
C25 C26 C29 127.8(2) . . ?
C27 C26 C29 125.0(2) . . ?
C26 C27 C31 127.4(2) . . ?
C28 C27 C26 107.0(2) . . ?
C28 C27 C31 125.6(2) . . ?
C27 C28 C33 130.9(2) . . ?
N4 C28 C27 107.7(2) . . ?
N4 C28 C33 121.3(2) . . ?
C26 C29 H29A 108.8 . . ?
C26 C29 H29B 108.8 . . ?
C26 C29 C30 114.0(2) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 108.5 . . ?
C27 C31 H31B 108.5 . . ?
C27 C31 C32 115.1(2) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C28 129.3(2) . . ?
N5 C33 C28 122.5(2) . . ?
N5 C33 C34 108.2(2) . . ?
C33 C34 C35 107.2(2) . . ?
C33 C34 C37 125.3(2) . . ?
C35 C34 C37 127.4(2) . . ?
C34 C35 C39 125.6(2) . . ?
C36 C35 C34 106.8(2) . . ?
C36 C35 C39 127.5(2) . . ?
C35 C36 C41 133.7(2) . . ?
N5 C36 C35 108.1(2) . . ?
N5 C36 C41 118.2(2) . . ?
C34 C37 H37A 108.8 . . ?
C34 C37 H37B 108.8 . . ?
C34 C37 C38 113.8(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 108.7 . . ?
C35 C39 H39B 108.7 . . ?
C35 C39 C40 114.2(2) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C36 113.4(2) . . ?
O4 C41 C36 124.3(2) . . ?
O4 C41 O3 122.3(2) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
O3 C42 H42A 110.4 . . ?
O3 C42 H42B 110.4 . . ?
O3 C42 C43 106.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O5 C45 C44 109.7(3) . . ?
O5 C45 H45A 109.7 . . ?
O5 C45 H45B 109.7 . . ?
O5 C46 C47 113.6(2) . . ?
O6 C46 C47 123.3(2) . . ?
O6 C46 O5 123.1(2) . . ?
C48 C47 C46 133.5(2) . . ?
N6 C47 C46 118.3(2) . . ?
N6 C47 C48 108.1(2) . . ?
C47 C48 C49 106.3(2) . . ?
C47 C48 C51 127.9(2) . . ?
C49 C48 C51 125.7(2) . . ?
C48 C49 C53 126.7(2) . . ?
C50 C49 C48 108.0(2) . . ?
C50 C49 C53 125.3(2) . . ?
C49 C50 C55 128.9(2) . . ?
N6 C50 C49 108.0(2) . . ?
N6 C50 C55 123.0(2) . . ?
C48 C51 H51A 109.0 . . ?
C48 C51 H51B 109.0 . . ?
C48 C51 C52 113.1(3) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 108.9 . . ?
C49 C53 H53B 108.9 . . ?
C49 C53 H53C 109.0 . . ?
C49 C53 H53D 109.0 . . ?
C49 C53 C54 113.4(4) . . ?
H53A C53 H53B 107.7 . . ?
H53C C53 H53D 107.8 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54A C53 C49 113.1(4) . . ?
C54A C53 H53C 109.0 . . ?
C54A C53 H53D 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 131.7(2) . . ?
N7 C55 C50 120.7(2) . . ?
N7 C55 C56 107.5(2) . . ?
C55 C56 C57 107.5(2) . . ?
C55 C56 C59 125.0(2) . . ?
C57 C56 C59 127.5(2) . . ?
C56 C57 C61 125.5(2) . . ?
C58 C57 C56 107.0(2) . . ?
C58 C57 C61 127.6(2) . . ?
C57 C58 C63 135.3(2) . . ?
N7 C58 C57 107.2(2) . . ?
N7 C58 C63 117.5(2) . . ?
C56 C59 H59A 108.7 . . ?
C56 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C56 114.0(3) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 108.9 . . ?
C57 C61 H61B 108.9 . . ?
C57 C61 C62 113.5(2) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 124.6(2) . . ?
N8 C63 C58 114.1(2) . . ?
N8 C63 C64 121.2(2) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.9 . . ?
C65 C66 C67 118.2(2) . . ?
C67 C66 H66 120.9 . . ?
C66 C67 C68 124.0(2) . . ?
N8 C67 C66 121.8(2) . . ?
N8 C67 C68 114.2(2) . . ?
C69 C68 C67 134.1(2) . . ?
N9 C68 C67 117.8(2) . . ?
N9 C68 C69 107.7(2) . . ?
C68 C69 C70 106.9(2) . . ?
C68 C69 C72 126.8(2) . . ?
C70 C69 C72 126.2(2) . . ?
C69 C70 C74 126.8(2) . . ?
C71 C70 C69 107.6(2) . . ?
C71 C70 C74 125.5(2) . . ?
C70 C71 C76 132.0(2) . . ?
N9 C71 C70 107.4(2) . . ?
N9 C71 C76 120.6(2) . . ?
C69 C72 H72A 108.6 . . ?
C69 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 C69 114.6(2) . . ?
C73 C72 H72A 108.6 . . ?
C73 C72 H72B 108.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.2 . . ?
C70 C74 H74B 109.2 . . ?
C70 C74 C75 112.3(2) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C71 130.7(2) . . ?
N10 C76 C71 121.3(2) . . ?
N10 C76 C77 107.9(2) . . ?
C76 C77 C78 107.8(2) . . ?
C76 C77 C80 125.2(2) . . ?
C78 C77 C80 127.0(2) . . ?
C77 C78 C82 126.0(2) . . ?
C79 C78 C77 106.3(2) . . ?
C79 C78 C82 127.6(2) . . ?
C78 C79 C84 133.2(2) . . ?
N10 C79 C78 108.2(2) . . ?
N10 C79 C84 118.5(2) . . ?
C77 C80 H80A 108.8 . . ?
C77 C80 H80B 108.8 . . ?
C77 C80 C81 113.6(3) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 108.9 . . ?
C78 C82 H82B 108.9 . . ?
C78 C82 C83 113.3(2) . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 C84 C79 114.3(2) . . ?
O8 C84 C79 123.9(2) . . ?
O8 C84 O7 121.8(2) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
O7 C85 H85A 110.4 . . ?
O7 C85 H85B 110.4 . . ?
O7 C85 C86 106.5(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 Cl3 115.3(2) . . ?
C92 C87 C88 121.0(3) . . ?
C92 C87 Cl3 123.7(2) . . ?
C89 C88 C87 116.8(2) . . ?
O10 C88 C87 121.1(3) . . ?
O10 C88 C89 122.1(2) . . ?
C88 C89 Cl2 115.3(2) . . ?
C91 C89 C88 121.8(3) . . ?
C91 C89 Cl2 122.9(2) . . ?
C92 C90 C91 117.0(3) . . ?
O9 C90 C91 121.5(3) . . ?
O9 C90 C92 121.4(3) . . ?
C89 C91 C90 121.1(3) . . ?
C89 C91 Cl4 123.4(2) . . ?
C90 C91 Cl4 115.5(2) . . ?
C87 C92 C90 121.9(3) . . ?
C87 C92 Cl1 122.5(2) . . ?
C90 C92 Cl1 115.5(2) . . ?
C4 N1 H1 124.9 . . ?
C7 N1 C4 110.1(2) . . ?
C7 N1 H1 124.9 . . ?
C12 N2 C15 111.2(2) . . ?
C12 N2 H2 124.4 . . ?
C15 N2 H2 124.4 . . ?
C20 N3 C24 119.5(2) . . ?
C25 N4 H4 124.8 . . ?
C28 N4 C25 110.5(2) . . ?
C28 N4 H4 124.8 . . ?
C33 N5 C36 109.7(2) . . ?
C33 N5 H5 125.1 . . ?
C36 N5 H5 125.1 . . ?
C47 N6 H6 125.2 . . ?
C50 N6 C47 109.5(2) . . ?
C50 N6 H6 125.2 . . ?
C55 N7 C58 110.8(2) . . ?
C55 N7 H7 124.6 . . ?
C58 N7 H7 124.6 . . ?
C67 N8 C63 119.80(19) . . ?
C68 N9 C71 110.4(2) . . ?
C68 N9 H9 124.8 . . ?
C71 N9 H9 124.8 . . ?
C76 N10 C79 109.8(2) . . ?
C76 N10 H10 125.1 . . ?
C79 N10 H10 125.1 . . ?
C3 O1 C2 116.8(2) . . ?
C41 O3 C42 116.5(2) . . ?
C46 O5 C45 116.2(2) . . ?
C84 O7 C85 116.8(2) . . ?
H1SA C1S H1SB 107.8 . . ?
Cl1S C1S H1SA 109.0 . . ?
Cl1S C1S H1SB 109.0 . . ?
Cl2S C1S H1SA 109.0 . . ?
Cl2S C1S H1SB 109.0 . . ?
Cl2S C1S Cl1S 112.8(2) . . ?
H2SA C2S H2SB 106.6 . . ?
Cl3S C2S H2SA 106.6 . . ?
Cl3S C2S H2SB 106.6 . . ?
Cl3S C2S Cl4S 122.8(5) . . ?
Cl4S C2S H2SA 106.6 . . ?
Cl4S C2S H2SB 106.6 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
Cl3T C2T H2TA 109.8 . . ?
Cl3T C2T H2TB 109.8 . . ?
Cl3T C2T Cl4T 109.5(10) . . ?
H2TA C2T H2TB 108.2 . . ?
Cl4T C2T H2TA 109.8 . . ?
Cl4T C2T H2TB 109.8 . . ?

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 H1 O8 0.88 1.97 2.840(3) 171.4 . yes
N5 H5 O6 0.88 2.02 2.897(3) 173.8 . yes
N6 H6 O4 0.88 1.96 2.831(3) 169.6 . yes
N10 H10 O2 0.88 1.97 2.840(3) 171.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 O1 C3 176.3(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C3 C4 C5 C8 7.4(5) . . . . ?
C3 C4 N1 C7 178.6(2) . . . . ?
C4 C3 O1 C2 178.6(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C10 176.7(3) . . . . ?
C4 C5 C8 C9 77.4(4) . . . . ?
C5 C4 N1 C7 0.2(3) . . . . ?
C5 C6 C7 C12 -176.0(3) . . . . ?
C5 C6 C7 N1 0.9(3) . . . . ?
C5 C6 C10 C11 -80.9(4) . . . . ?
C6 C5 C8 C9 -96.5(4) . . . . ?
C6 C7 C12 C13 94.5(4) . . . . ?
C6 C7 C12 N2 -77.6(4) . . . . ?
C6 C7 N1 C4 -0.7(3) . . . . ?
C7 C6 C10 C11 96.2(4) . . . . ?
C7 C12 C13 C14 -174.3(3) . . . . ?
C7 C12 C13 C16 1.1(5) . . . . ?
C7 C12 N2 C15 176.2(2) . . . . ?
C8 C5 C6 C7 174.2(3) . . . . ?
C8 C5 C6 C10 -8.3(5) . . . . ?
C10 C6 C7 C12 6.5(5) . . . . ?
C10 C6 C7 N1 -176.6(3) . . . . ?
C12 C7 N1 C4 176.4(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C13 C14 C18 178.0(3) . . . . ?
C12 C13 C16 C17 109.7(4) . . . . ?
C13 C12 N2 C15 2.5(3) . . . . ?
C13 C14 C15 C20 176.7(3) . . . . ?
C13 C14 C15 N2 1.8(3) . . . . ?
C13 C14 C18 C19 103.4(4) . . . . ?
C14 C13 C16 C17 -75.8(5) . . . . ?
C14 C15 C20 C21 0.6(5) . . . . ?
C14 C15 C20 N3 -178.0(3) . . . . ?
C14 C15 N2 C12 -2.7(3) . . . . ?
C15 C14 C18 C19 -78.7(4) . . . . ?
C15 C20 C21 C22 -178.0(2) . . . . ?
C15 C20 N3 C24 178.0(2) . . . . ?
C16 C13 C14 C15 -175.5(3) . . . . ?
C16 C13 C14 C18 2.8(6) . . . . ?
C18 C14 C15 C20 -1.5(5) . . . . ?
C18 C14 C15 N2 -176.5(3) . . . . ?
C20 C15 N2 C12 -178.6(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C20 N3 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 175.5(2) . . . . ?
C22 C23 C24 N3 -1.4(4) . . . . ?
C23 C24 C25 C26 -7.1(4) . . . . ?
C23 C24 C25 N4 -178.4(2) . . . . ?
C23 C24 N3 C20 1.1(3) . . . . ?
C24 C25 C26 C27 -170.9(3) . . . . ?
C24 C25 C26 C29 8.5(4) . . . . ?
C24 C25 N4 C28 171.9(2) . . . . ?
C25 C24 N3 C20 -176.1(2) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C25 C26 C27 C31 179.9(2) . . . . ?
C25 C26 C29 C30 76.1(3) . . . . ?
C26 C25 N4 C28 -1.5(3) . . . . ?
C26 C27 C28 C33 175.8(2) . . . . ?
C26 C27 C28 N4 -0.7(3) . . . . ?
C26 C27 C31 C32 77.4(3) . . . . ?
C27 C26 C29 C30 -104.7(3) . . . . ?
C27 C28 C33 C34 -60.9(4) . . . . ?
C27 C28 C33 N5 119.9(3) . . . . ?
C27 C28 N4 C25 1.4(3) . . . . ?
C28 C27 C31 C32 -102.5(3) . . . . ?
C28 C33 C34 C35 -179.8(2) . . . . ?
C28 C33 C34 C37 -3.3(4) . . . . ?
C28 C33 N5 C36 179.7(2) . . . . ?
C29 C26 C27 C28 -179.6(2) . . . . ?
C29 C26 C27 C31 0.6(4) . . . . ?
C31 C27 C28 C33 -4.3(4) . . . . ?
C31 C27 C28 N4 179.2(2) . . . . ?
C33 C28 N4 C25 -175.5(2) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C33 C34 C35 C39 180.0(2) . . . . ?
C33 C34 C37 C38 -98.6(3) . . . . ?
C34 C33 N5 C36 0.3(3) . . . . ?
C34 C35 C36 C41 -179.5(3) . . . . ?
C34 C35 C36 N5 -0.3(3) . . . . ?
C34 C35 C39 C40 -101.2(3) . . . . ?
C35 C34 C37 C38 77.1(3) . . . . ?
C35 C36 C41 O3 1.2(4) . . . . ?
C35 C36 C41 O4 -177.5(3) . . . . ?
C35 C36 N5 C33 0.0(3) . . . . ?
C36 C35 C39 C40 78.2(3) . . . . ?
C36 C41 O3 C42 -179.1(2) . . . . ?
C37 C34 C35 C36 -175.9(2) . . . . ?
C37 C34 C35 C39 3.6(4) . . . . ?
C39 C35 C36 C41 1.1(5) . . . . ?
C39 C35 C36 N5 -179.8(2) . . . . ?
C41 C36 N5 C33 179.3(2) . . . . ?
C43 C42 O3 C41 179.4(3) . . . . ?
C44 C45 O5 C46 -81.2(3) . . . . ?
C46 C47 C48 C49 -178.9(3) . . . . ?
C46 C47 C48 C51 1.9(5) . . . . ?
C46 C47 N6 C50 178.8(2) . . . . ?
C47 C46 O5 C45 173.0(2) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C47 C48 C49 C53 -178.4(3) . . . . ?
C47 C48 C51 C52 -86.6(4) . . . . ?
C48 C47 N6 C50 -1.1(3) . . . . ?
C48 C49 C50 C55 -176.7(2) . . . . ?
C48 C49 C50 N6 -0.2(3) . . . . ?
C48 C49 C53 C54 -81.7(5) . . . . ?
C48 C49 C53 C54A 83.9(5) . . . . ?
C49 C48 C51 C52 94.4(3) . . . . ?
C49 C50 C55 C56 -80.4(4) . . . . ?
C49 C50 C55 N7 94.4(3) . . . . ?
C49 C50 N6 C47 0.8(3) . . . . ?
C50 C49 C53 C54 100.7(4) . . . . ?
C50 C49 C53 C54A -93.7(5) . . . . ?
C50 C55 C56 C57 175.6(2) . . . . ?
C50 C55 C56 C59 -3.3(4) . . . . ?
C50 C55 N7 C58 -175.6(2) . . . . ?
C51 C48 C49 C50 178.8(3) . . . . ?
C51 C48 C49 C53 0.8(5) . . . . ?
C53 C49 C50 C55 1.3(5) . . . . ?
C53 C49 C50 N6 177.8(3) . . . . ?
C55 C50 N6 C47 177.5(2) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C55 C56 C57 C61 -179.7(2) . . . . ?
C55 C56 C59 C60 -108.1(3) . . . . ?
C56 C55 N7 C58 0.3(3) . . . . ?
C56 C57 C58 C63 -177.7(3) . . . . ?
C56 C57 C58 N7 0.8(3) . . . . ?
C56 C57 C61 C62 -108.6(3) . . . . ?
C57 C56 C59 C60 73.3(4) . . . . ?
C57 C58 C63 C64 7.0(4) . . . . ?
C57 C58 C63 N8 -173.5(2) . . . . ?
C57 C58 N7 C55 -0.7(3) . . . . ?
C58 C57 C61 C62 72.6(3) . . . . ?
C58 C63 C64 C65 -179.7(2) . . . . ?
C58 C63 N8 C67 178.6(2) . . . . ?
C59 C56 C57 C58 178.2(2) . . . . ?
C59 C56 C57 C61 -0.9(4) . . . . ?
C61 C57 C58 C63 1.3(4) . . . . ?
C61 C57 C58 N7 179.9(2) . . . . ?
C63 C58 N7 C55 178.1(2) . . . . ?
C63 C64 C65 C66 0.4(4) . . . . ?
C64 C63 N8 C67 -1.8(3) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C66 C67 C68 -179.4(2) . . . . ?
C65 C66 C67 N8 -0.4(4) . . . . ?
C66 C67 C68 C69 -27.7(4) . . . . ?
C66 C67 C68 N9 160.1(2) . . . . ?
C66 C67 N8 C63 1.6(3) . . . . ?
C67 C68 C69 C70 -173.5(3) . . . . ?
C67 C68 C69 C72 2.1(5) . . . . ?
C67 C68 N9 C71 175.0(2) . . . . ?
C68 C67 N8 C63 -179.3(2) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C68 C69 C70 C74 -176.3(2) . . . . ?
C68 C69 C72 C73 96.6(3) . . . . ?
C69 C68 N9 C71 0.8(3) . . . . ?
C69 C70 C71 C76 177.3(3) . . . . ?
C69 C70 C71 N9 0.2(3) . . . . ?
C69 C70 C74 C75 91.6(3) . . . . ?
C70 C69 C72 C73 -88.7(3) . . . . ?
C70 C71 C76 C77 121.5(3) . . . . ?
C70 C71 C76 N10 -60.6(4) . . . . ?
C70 C71 N9 C68 -0.7(3) . . . . ?
C71 C70 C74 C75 -84.4(3) . . . . ?
C71 C76 C77 C78 178.3(2) . . . . ?
C71 C76 C77 C80 -2.3(5) . . . . ?
C71 C76 N10 C79 -178.2(2) . . . . ?
C72 C69 C70 C71 -175.3(2) . . . . ?
C72 C69 C70 C74 8.1(4) . . . . ?
C74 C70 C71 C76 -6.0(4) . . . . ?
C74 C70 C71 N9 176.8(2) . . . . ?
C76 C71 N9 C68 -178.2(2) . . . . ?
C76 C77 C78 C79 -0.4(3) . . . . ?
C76 C77 C78 C82 177.9(2) . . . . ?
C76 C77 C80 C81 -87.2(4) . . . . ?
C77 C76 N10 C79 0.1(3) . . . . ?
C77 C78 C79 C84 -177.2(3) . . . . ?
C77 C78 C79 N10 0.4(3) . . . . ?
C77 C78 C82 C83 -95.4(3) . . . . ?
C78 C77 C80 C81 92.1(4) . . . . ?
C78 C79 C84 O7 -1.3(4) . . . . ?
C78 C79 C84 O8 179.0(3) . . . . ?
C78 C79 N10 C76 -0.3(3) . . . . ?
C79 C78 C82 C83 82.4(4) . . . . ?
C79 C84 O7 C85 176.5(2) . . . . ?
C80 C77 C78 C79 -179.8(3) . . . . ?
C80 C77 C78 C82 -1.5(4) . . . . ?
C82 C78 C79 C84 4.6(5) . . . . ?
C82 C78 C79 N10 -177.8(2) . . . . ?
C84 C79 N10 C76 177.8(2) . . . . ?
C86 C85 O7 C84 -175.8(3) . . . . ?
C87 C88 C89 C91 4.9(4) . . . . ?
C87 C88 C89 Cl2 -176.5(2) . . . . ?
C88 C87 C92 C90 -3.3(4) . . . . ?
C88 C87 C92 Cl1 178.1(2) . . . . ?
C88 C89 C91 C90 -3.5(4) . . . . ?
C88 C89 C91 Cl4 177.0(2) . . . . ?
C91 C90 C92 C87 4.8(4) . . . . ?
C91 C90 C92 Cl1 -176.5(2) . . . . ?
C92 C87 C88 C89 -1.4(4) . . . . ?
C92 C87 C88 O10 179.4(3) . . . . ?
C92 C90 C91 C89 -1.2(4) . . . . ?
C92 C90 C91 Cl4 178.3(2) . . . . ?
Cl2 C89 C91 C90 178.0(2) . . . . ?
Cl2 C89 C91 Cl4 -1.5(4) . . . . ?
Cl3 C87 C88 C89 -179.5(2) . . . . ?
Cl3 C87 C88 O10 1.3(4) . . . . ?
Cl3 C87 C92 C90 174.6(2) . . . . ?
Cl3 C87 C92 Cl1 -4.0(4) . . . . ?
N1 C4 C5 C6 0.4(3) . . . . ?
N1 C4 C5 C8 -174.5(3) . . . . ?
N1 C7 C12 C13 -81.9(4) . . . . ?
N1 C7 C12 N2 105.9(3) . . . . ?
N2 C12 C13 C14 -1.3(3) . . . . ?
N2 C12 C13 C16 174.2(3) . . . . ?
N2 C15 C20 C21 175.1(2) . . . . ?
N2 C15 C20 N3 -3.5(3) . . . . ?
N3 C20 C21 C22 0.5(4) . . . . ?
N3 C24 C25 C26 170.0(3) . . . . ?
N3 C24 C25 N4 -1.3(3) . . . . ?
N4 C25 C26 C27 1.0(3) . . . . ?
N4 C25 C26 C29 -179.6(2) . . . . ?
N4 C28 C33 C34 115.2(3) . . . . ?
N4 C28 C33 N5 -64.0(3) . . . . ?
N5 C33 C34 C35 -0.5(3) . . . . ?
N5 C33 C34 C37 176.0(2) . . . . ?
N5 C36 C41 O3 -177.9(2) . . . . ?
N5 C36 C41 O4 3.4(4) . . . . ?
N6 C47 C48 C49 0.9(3) . . . . ?
N6 C47 C48 C51 -178.3(3) . . . . ?
N6 C50 C55 C56 103.6(3) . . . . ?
N6 C50 C55 N7 -81.6(3) . . . . ?
N7 C55 C56 C57 0.2(3) . . . . ?
N7 C55 C56 C59 -178.6(2) . . . . ?
N7 C58 C63 C64 -171.4(2) . . . . ?
N7 C58 C63 N8 8.1(3) . . . . ?
N8 C63 C64 C65 0.9(4) . . . . ?
N8 C67 C68 C69 153.3(3) . . . . ?
N8 C67 C68 N9 -19.0(3) . . . . ?
N9 C68 C69 C70 -0.6(3) . . . . ?
N9 C68 C69 C72 174.9(2) . . . . ?
N9 C71 C76 C77 -61.7(4) . . . . ?
N9 C71 C76 N10 116.2(3) . . . . ?
N10 C76 C77 C78 0.2(3) . . . . ?
N10 C76 C77 C80 179.6(3) . . . . ?
N10 C79 C84 O7 -178.8(2) . . . . ?
N10 C79 C84 O8 1.5(4) . . . . ?
O1 C3 C4 C5 -0.9(5) . . . . ?
O1 C3 C4 N1 -178.8(2) . . . . ?
O2 C3 C4 C5 179.6(3) . . . . ?
O2 C3 C4 N1 1.7(4) . . . . ?
O2 C3 O1 C2 -1.9(4) . . . . ?
O4 C41 O3 C42 -0.3(4) . . . . ?
O5 C46 C47 C48 3.3(4) . . . . ?
O5 C46 C47 N6 -176.5(2) . . . . ?
O6 C46 C47 C48 -175.3(3) . . . . ?
O6 C46 C47 N6 4.9(4) . . . . ?
O6 C46 O5 C45 -8.4(4) . . . . ?
O8 C84 O7 C85 -3.8(4) . . . . ?
O9 C90 C91 C89 179.8(3) . . . . ?
O9 C90 C91 Cl4 -0.6(4) . . . . ?
O9 C90 C92 C87 -176.3(3) . . . . ?
O9 C90 C92 Cl1 2.4(4) . . . . ?
O10 C88 C89 C91 -175.9(3) . . . . ?
O10 C88 C89 Cl2 2.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_250220a_zhangzhan_wyc_orangebl
_database_code_depnum_ccdc_archive 'CCDC 2427143'
loop_
_audit_author_name
_audit_author_address
'Wu Yingcong'
;South Central Minzu University
China
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H131 N10 O10'
_chemical_formula_weight         1609.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   14.8218(17)
_cell_length_b                   15.0041(18)
_cell_length_c                   24.178(3)
_cell_angle_alpha                99.601(6)
_cell_angle_beta                 94.150(5)
_cell_angle_gamma                118.184(5)
_cell_volume                     4601.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      64.98

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96441
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         52.096
_diffrn_reflns_theta_full        52.096
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             15527
_reflns_number_gt                12299
_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-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1514P)²+22.5610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0114(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15527
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1456
_refine_ls_wR_factor_ref         0.3616
_refine_ls_wR_factor_gt          0.3490
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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
O2 O 0.4982(2) 0.2061(3) 0.52380(14) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.4490(3) -0.0869(3) 0.70968(14) 0.0330(8) Uani 1 1 d . . . . .
O1A O 0.4869(3) 0.4507(3) 0.71678(15) 0.0331(8) Uani 1 1 d . . . . .
O1 O 0.5570(3) 0.3119(3) 0.61179(16) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.2216(3) 0.3513(3) 0.68290(15) 0.0198(8) Uani 1 1 d . . . . .
H2 H 0.227714 0.301521 0.694519 0.024 Uiso 1 1 calc R U . . .
O2A O 0.5576(3) 0.5987(3) 0.78529(17) 0.0440(11) Uani 1 1 d . . . . .
N3 N 0.1537(3) 0.3053(3) 0.77967(16) 0.0225(8) Uani 1 1 d . . . . .
N4 N 0.1722(3) 0.1437(3) 0.79904(15) 0.0211(8) Uani 1 1 d . . . . .
H4 H 0.198189 0.170743 0.770477 0.025 Uiso 1 1 calc R U . . .
N1 N 0.3771(3) 0.3285(3) 0.60748(16) 0.0219(8) Uani 1 1 d . . . . .
H1 H 0.419108 0.361404 0.640480 0.026 Uiso 1 1 calc R U . . .
N1A N 0.6838(3) 0.4750(3) 0.70949(16) 0.0244(9) Uani 1 1 d . . . . .
H1A H 0.635407 0.424098 0.682403 0.029 Uiso 1 1 calc R U . . .
N2A N 0.8406(3) 0.3701(3) 0.69851(16) 0.0228(8) Uani 1 1 d . . . . .
H2A H 0.823067 0.349135 0.729927 0.027 Uiso 1 1 calc R U . . .
N3A N 0.8589(3) 0.2096(3) 0.71737(16) 0.0254(9) Uani 1 1 d . . . . .
N4A N 0.7863(3) 0.1619(3) 0.81260(17) 0.0268(9) Uani 1 1 d . . . . .
H4A H 0.786552 0.215535 0.802266 0.032 Uiso 1 1 calc R U . . .
O2B O 0.3301(4) 0.2059(3) 0.7196(2) 0.0608(13) Uani 1 1 d . . . . .
O1B O 0.7275(4) 0.3330(4) 0.80505(18) 0.0552(12) Uani 1 1 d . . . . .
O3 O 0.4763(4) -0.0288(4) 0.80559(19) 0.0394(12) Uani 0.772(7) 1 d D . P A 1
O3A O 0.4251(9) 0.1601(9) 0.9019(7) 0.0478(15) Uani 0.425(4) 1 d D . P B 1
N5 N 0.3051(3) 0.0057(4) 0.79238(17) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.342584 0.034660 0.826811 0.042 Uiso 1 1 calc R U . . .
N5A N 0.6130(10) 0.167(2) 0.8897(14) 0.028(5) Uani 0.425(4) 1 d D . P B 1
H5A H 0.560849 0.109727 0.867726 0.033 Uiso 0.425(4) 1 calc R U P B 1
C15A C 0.8837(3) 0.3302(4) 0.65975(19) 0.0234(10) Uani 1 1 d . . . . .
C12 C 0.2481(3) 0.3821(3) 0.6328(2) 0.0225(10) Uani 1 1 d . . . . .
C6 C 0.2424(3) 0.2683(3) 0.5364(2) 0.0229(10) Uani 1 1 d . . . . .
C7 C 0.2864(3) 0.3277(3) 0.5924(2) 0.0224(10) Uani 1 1 d . . . . .
C15 C 0.1841(3) 0.4109(3) 0.71190(19) 0.0200(9) Uani 1 1 d . . . . .
C20 C 0.1440(3) 0.3836(3) 0.76421(18) 0.0210(9) Uani 1 1 d . . . . .
C14 C 0.1889(3) 0.4826(3) 0.68071(19) 0.0214(9) Uani 1 1 d . . . . .
C4A C 0.6673(3) 0.5386(3) 0.75080(19) 0.0216(9) Uani 1 1 d . . . . .
C20A C 0.9001(3) 0.2454(4) 0.67197(19) 0.0235(10) Uani 1 1 d . . . . .
C5 C 0.3092(3) 0.2291(3) 0.5179(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.3931(3) 0.2693(3) 0.56276(19) 0.0220(9) Uani 1 1 d . . . . .
C33 C 0.2158(4) 0.0034(4) 0.7762(2) 0.0238(10) Uani 1 1 d . . . . .
C7A C 0.7876(3) 0.5037(3) 0.7172(2) 0.0227(10) Uani 1 1 d . . . . .
C13 C 0.2300(3) 0.4642(3) 0.6306(2) 0.0242(10) Uani 1 1 d . . . . .
C24 C 0.1155(4) 0.2708(4) 0.8261(2) 0.0280(11) Uani 1 1 d . . . . .
C28 C 0.1730(4) 0.0585(4) 0.8127(2) 0.0261(10) Uani 1 1 d D . . . .
C26 C 0.0887(4) 0.1125(4) 0.8735(2) 0.0244(11) Uani 0.859(5) 1 d D . P C 1
C13A C 0.8648(4) 0.4573(4) 0.6291(2) 0.0342(12) Uani 1 1 d . . . . .
C2 C 0.5944(4) 0.2009(4) 0.5274(2) 0.0348(12) Uani 1 1 d . . . . .
H2B H 0.653789 0.271333 0.543929 0.042 Uiso 1 1 calc R U . . .
H2C H 0.603846 0.177872 0.488490 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4259(5) -0.0467(5) 0.7563(2) 0.0445(15) Uani 1 1 d D . . . .
O4A O 0.5000(8) 0.2862(11) 0.9839(5) 0.0478(15) Uani 0.425(4) 1 d D . P B 1
C27 C 0.1193(4) 0.0356(4) 0.8583(2) 0.0232(12) Uani 0.859(5) 1 d D . P C 1
C19 C 0.2338(5) 0.6591(4) 0.7424(3) 0.0427(14) Uani 1 1 d . . . . .
H19D H 0.302992 0.690261 0.731742 0.064 Uiso 1 1 calc R U . . .
H19E H 0.237028 0.636101 0.777735 0.064 Uiso 1 1 calc R U . . .
H19F H 0.210519 0.710620 0.748058 0.064 Uiso 1 1 calc R U . . .
C31A C 0.7268(4) -0.0256(4) 0.9042(2) 0.0332(12) Uani 1 1 d . . . . .
H31A H 0.711346 0.011941 0.936471 0.040 Uiso 1 1 calc R U . . .
H31B H 0.784918 -0.035071 0.918998 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5463(4) -0.0895(5) 0.7143(3) 0.0427(14) Uani 1 1 d . . . . .
H42E H 0.534262 -0.157322 0.720924 0.051 Uiso 1 1 calc R U . . .
H42F H 0.597271 -0.034119 0.746730 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0525(4) 0.1368(4) 0.4973(2) 0.0360(12) Uani 1 1 d . . . . .
H11D H 0.070901 0.087033 0.477130 0.054 Uiso 1 1 calc R U . . .
H11E H -0.010816 0.128307 0.475779 0.054 Uiso 1 1 calc R U . . .
H11F H 0.040446 0.124385 0.535258 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2552(4) 0.0447(4) 0.4645(2) 0.0330(11) Uani 1 1 d . . . . .
H9A H 0.242066 0.002193 0.426213 0.050 Uiso 1 1 calc R U . . .
H9B H 0.191223 0.017483 0.480683 0.050 Uiso 1 1 calc R U . . .
H9C H 0.309607 0.042546 0.488799 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1415(4) 0.2475(4) 0.5029(2) 0.0276(10) Uani 1 1 d . . . . .
H10C H 0.152742 0.259613 0.464353 0.033 Uiso 1 1 calc R U . . .
H10D H 0.121126 0.297341 0.521897 0.033 Uiso 1 1 calc R U . . .
C14A C 0.9017(4) 0.3844(4) 0.6160(2) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.4890(4) 0.2657(4) 0.5690(2) 0.0279(11) Uani 1 1 d . . . . .
C16 C 0.2516(5) 0.5242(4) 0.5836(2) 0.0379(13) Uani 1 1 d . . . . .
H16C H 0.189412 0.529197 0.570972 0.045 Uiso 1 1 calc R U . . .
H16D H 0.263745 0.484995 0.550548 0.045 Uiso 1 1 calc R U . . .
C6A C 0.8379(4) 0.5842(4) 0.7656(2) 0.0342(12) Uani 1 1 d . . . . .
C25A C 0.8237(4) 0.1022(4) 0.7843(2) 0.0268(10) Uani 1 1 d . . . . .
C35 C 0.2533(4) -0.0802(4) 0.7015(2) 0.0359(12) Uani 1 1 d . . . . .
C8 C 0.2909(4) 0.1583(4) 0.4609(2) 0.0269(10) Uani 1 1 d . . . . .
H8A H 0.356063 0.185542 0.444977 0.032 Uiso 1 1 calc R U . . .
H8B H 0.237473 0.159303 0.434325 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0969(4) 0.4324(4) 0.7959(2) 0.0296(11) Uani 1 1 d . . . . .
H21 H 0.090666 0.487382 0.784823 0.036 Uiso 1 1 calc R U . . .
C33A C 0.715080 0.198881 0.889860 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C22A C 0.9660(4) 0.1264(4) 0.6581(2) 0.0300(11) Uani 1 1 d . . . . .
H22A H 1.002903 0.098200 0.638061 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0689(5) 0.3169(4) 0.8592(2) 0.0350(12) Uani 1 1 d . . . . .
H23 H 0.043645 0.293371 0.891954 0.042 Uiso 1 1 calc R U . . .
C5A C 0.7615(4) 0.6062(4) 0.7869(2) 0.0311(11) Uani 1 1 d . . . . .
C29A C 0.8381(4) -0.0600(4) 0.7999(2) 0.0304(11) Uani 1 1 d . . . . .
H29A H 0.836981 -0.089460 0.833784 0.036 Uiso 1 1 calc R U . . .
H29B H 0.909954 -0.028691 0.791996 0.036 Uiso 1 1 calc R U . . .
C23A C 0.9232(4) 0.0879(4) 0.7043(2) 0.0296(11) Uani 1 1 d . . . . .
H23A H 0.929699 0.033292 0.715703 0.036 Uiso 1 1 calc R U . . .
C35A C 0.6905(10) 0.2800(12) 0.9753(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C1D C 0.6333(6) 0.6303(5) 0.6258(3) 0.0594(19) Uani 1 1 d . . . . .
H1DA H 0.634300 0.694399 0.621077 0.089 Uiso 1 1 calc R U . . .
H1DB H 0.700624 0.647460 0.646809 0.089 Uiso 1 1 calc R U . . .
H1DC H 0.578246 0.593942 0.646968 0.089 Uiso 1 1 calc R U . . .
C39 C 0.2493(5) -0.1358(6) 0.6413(3) 0.062(2) Uani 1 1 d . . . . .
H39C H 0.175783 -0.178888 0.622209 0.075 Uiso 1 1 calc R U . . .
H39D H 0.277932 -0.182834 0.644207 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0888(6) -0.0577(6) 0.6779(3) 0.0433(19) Uani 0.766(9) 1 d D . P D 1
H37E H 0.091741 0.010560 0.683016 0.052 Uiso 0.766(9) 1 calc R U P D 1
H37F H 0.094815 -0.078886 0.637888 0.052 Uiso 0.766(9) 1 calc R U P D 1
C34A C 0.7565(9) 0.2426(11) 0.9529(5) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C30 C 0.0923(5) 0.1929(5) 0.9754(2) 0.0378(15) Uani 0.859(5) 1 d D . P C 1
H30D H 0.126886 0.263072 0.968486 0.057 Uiso 0.859(5) 1 calc R U P C 1
H30E H 0.144648 0.176224 0.989793 0.057 Uiso 0.859(5) 1 calc R U P C 1
H30F H 0.047228 0.189662 1.003684 0.057 Uiso 0.859(5) 1 calc R U P C 1
C43 C 0.5867(5) -0.0735(7) 0.6606(3) 0.0596(19) Uani 1 1 d . . . . .
H43G H 0.535475 -0.128235 0.628688 0.089 Uiso 1 1 calc R U . . .
H43H H 0.651692 -0.076080 0.662637 0.089 Uiso 1 1 calc R U . . .
H43I H 0.599769 -0.005604 0.654780 0.089 Uiso 1 1 calc R U . . .
C1A C 0.4103(5) 0.5538(7) 0.8342(4) 0.075(2) Uani 1 1 d . . . . .
H1AA H 0.391346 0.480531 0.829002 0.113 Uiso 1 1 calc R U . . .
H1AB H 0.348071 0.560629 0.836643 0.113 Uiso 1 1 calc R U . . .
H1AC H 0.460976 0.594125 0.869394 0.113 Uiso 1 1 calc R U . . .
C31 C 0.0972(5) -0.0573(5) 0.8836(3) 0.0351(15) Uani 0.859(5) 1 d D . P C 1
H31C H 0.116394 -0.102997 0.858902 0.042 Uiso 0.859(5) 1 calc R U P C 1
H31D H 0.021556 -0.097362 0.883509 0.042 Uiso 0.859(5) 1 calc R U P C 1
C40 C 0.3112(5) -0.0595(6) 0.6038(3) 0.0585(18) Uani 1 1 d . . . . .
H40G H 0.298898 -0.098805 0.564724 0.088 Uiso 1 1 calc R U . . .
H40H H 0.385573 -0.023617 0.619454 0.088 Uiso 1 1 calc R U . . .
H40I H 0.287776 -0.008391 0.603651 0.088 Uiso 1 1 calc R U . . .
C9A C 0.7373(6) 0.6327(7) 0.8894(3) 0.069(2) Uani 1 1 d . . . . .
H9AA H 0.661738 0.588053 0.879272 0.103 Uiso 1 1 calc R U . . .
H9AB H 0.754128 0.685960 0.924080 0.103 Uiso 1 1 calc R U . . .
H9AC H 0.769497 0.590636 0.896161 0.103 Uiso 1 1 calc R U . . .
C17A C 0.9729(6) 0.6233(6) 0.5976(3) 0.0605(18) Uani 1 1 d . . . . .
H17A H 0.967854 0.672642 0.577423 0.091 Uiso 1 1 calc R U . . .
H17B H 1.016529 0.597960 0.580068 0.091 Uiso 1 1 calc R U . . .
H17C H 1.004054 0.658031 0.637653 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1547(6) -0.0294(5) 0.9440(3) 0.0443(17) Uani 0.859(5) 1 d D . P C 1
H32D H 0.229519 0.012908 0.944932 0.066 Uiso 0.859(5) 1 calc R U P C 1
H32E H 0.140443 -0.093033 0.956297 0.066 Uiso 0.859(5) 1 calc R U P C 1
H32F H 0.131089 0.010121 0.969559 0.066 Uiso 0.859(5) 1 calc R U P C 1
C16A C 0.8663(5) 0.5334(6) 0.5942(3) 0.0535(18) Uani 1 1 d . . . . .
H16A H 0.837550 0.495820 0.553880 0.064 Uiso 1 1 calc R U . . .
H16B H 0.820514 0.560441 0.607731 0.064 Uiso 1 1 calc R U . . .
C8A C 0.7788(4) 0.6850(5) 0.8407(3) 0.0467(16) Uani 1 1 d . . . . .
H8AA H 0.743420 0.724502 0.832651 0.056 Uiso 1 1 calc R U . . .
H8AB H 0.854087 0.734860 0.852438 0.056 Uiso 1 1 calc R U . . .
C4B C 0.4820(5) 0.1917(5) 0.7104(3) 0.0591(19) Uani 1 1 d . . . . .
H4B H 0.451280 0.144362 0.674328 0.071 Uiso 1 1 calc R U . . .
C5B C 0.5799(5) 0.2222(5) 0.7322(3) 0.0549(17) Uani 1 1 d . . . . .
H5BA H 0.616110 0.193640 0.711741 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0271(5) 0.1152(5) 0.9202(3) 0.0321(14) Uani 0.859(5) 1 d D . P C 1
H29C H -0.009594 0.045052 0.928023 0.038 Uiso 0.859(5) 1 calc R U P C 1
H29D H -0.026187 0.132157 0.906431 0.038 Uiso 0.859(5) 1 calc R U P C 1
C19A C 0.8721(5) 0.2674(6) 0.5189(2) 0.0529(17) Uani 1 1 d . . . . .
H19A H 0.906808 0.258681 0.487108 0.079 Uiso 1 1 calc R U . . .
H19B H 0.810715 0.271306 0.504702 0.079 Uiso 1 1 calc R U . . .
H19C H 0.850641 0.208022 0.536728 0.079 Uiso 1 1 calc R U . . .
C1B C 0.5713(6) 0.3346(6) 0.8201(3) 0.0557(18) Uani 1 1 d . . . . .
H1BA H 0.602413 0.381571 0.856217 0.067 Uiso 1 1 calc R U . . .
C3B C 0.4195(5) 0.2307(5) 0.7417(3) 0.0527(17) Uani 1 1 d . . . . .
C41A C 0.5005(9) 0.2219(13) 0.9356(9) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C2B C 0.4703(6) 0.3002(5) 0.7987(3) 0.0557(18) Uani 1 1 d . . . . .
H2BA H 0.431007 0.321625 0.821145 0.067 Uiso 1 1 calc R U . . .
C10A C 0.9538(5) 0.6373(6) 0.7888(3) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.988734 0.618303 0.759387 0.078 Uiso 1 1 calc R U . . .
H10B H 0.982651 0.713527 0.796411 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3462(5) 0.6347(4) 0.6023(3) 0.0536(18) Uani 1 1 d . . . . .
H17D H 0.361637 0.665824 0.569165 0.080 Uiso 1 1 calc R U . . .
H17E H 0.406603 0.631092 0.618537 0.080 Uiso 1 1 calc R U . . .
H17F H 0.330582 0.677397 0.630937 0.080 Uiso 1 1 calc R U . . .
C1 C 0.5951(5) 0.1270(5) 0.5635(3) 0.0465(15) Uani 1 1 d . . . . .
H1B H 0.532221 0.059164 0.549994 0.070 Uiso 1 1 calc R U . . .
H1C H 0.596868 0.155317 0.603412 0.070 Uiso 1 1 calc R U . . .
H1D H 0.656577 0.119095 0.560359 0.070 Uiso 1 1 calc R U . . .
C28A C 0.7485(4) 0.1258(5) 0.8592(3) 0.0467(7) Uani 1 1 d D . . . .
C12A C 0.8292(4) 0.4466(4) 0.6811(2) 0.0257(10) Uani 1 1 d . . . . .
C27A C 0.7605(4) 0.0402(4) 0.8601(2) 0.0277(11) Uani 1 1 d . . . . .
C25 C 0.1250(4) 0.1808(4) 0.8364(2) 0.0277(11) Uani 1 1 d D . . . .
C36 C 0.3307(4) -0.0431(4) 0.7482(2) 0.0253(10) Uani 1 1 d . . . . .
C21A C 0.9550(4) 0.2055(4) 0.6412(2) 0.0281(11) Uani 1 1 d . . . . .
H21A H 0.983779 0.231729 0.609771 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1574(4) 0.5659(4) 0.6949(2) 0.0276(10) Uani 1 1 d . . . . .
H18C H 0.088140 0.534279 0.706300 0.033 Uiso 1 1 calc R U . . .
H18D H 0.151049 0.590656 0.660074 0.033 Uiso 1 1 calc R U . . .
C3A C 0.5623(4) 0.5233(4) 0.7491(2) 0.0283(11) Uani 1 1 d . . . . .
C24A C 0.8703(4) 0.1324(4) 0.7334(2) 0.0253(10) Uani 1 1 d . . . . .
C26A C 0.8090(4) 0.0247(4) 0.8137(2) 0.0253(10) Uani 1 1 d . . . . .
C22 C 0.0599(5) 0.3984(5) 0.8434(2) 0.0401(13) Uani 1 1 d . . . . .
H22 H 0.028242 0.430521 0.865567 0.048 Uiso 1 1 calc R U . . .
C32A C 0.6302(5) -0.1332(4) 0.8799(3) 0.0430(14) Uani 1 1 d . . . . .
H32A H 0.645795 -0.171882 0.848850 0.064 Uiso 1 1 calc R U . . .
H32B H 0.572139 -0.124391 0.865307 0.064 Uiso 1 1 calc R U . . .
H32C H 0.611266 -0.171595 0.910052 0.064 Uiso 1 1 calc R U . . .
C36A C 0.6042(12) 0.238(2) 0.9300(9) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
C34 C 0.1814(4) -0.0479(5) 0.7190(3) 0.0482(16) Uani 1 1 d D . . . .
C2A C 0.4562(4) 0.5930(5) 0.7855(3) 0.0472(16) Uani 1 1 d . . . . .
H2AA H 0.408794 0.546562 0.749646 0.057 Uiso 1 1 calc R U . . .
H2AB H 0.464468 0.662992 0.787506 0.057 Uiso 1 1 calc R U . . .
C30A C 0.7649(5) -0.1492(4) 0.7484(2) 0.0444(14) Uani 1 1 d . . . . .
H30A H 0.768976 -0.121605 0.714094 0.067 Uiso 1 1 calc R U . . .
H30B H 0.693315 -0.180093 0.755588 0.067 Uiso 1 1 calc R U . . .
H30C H 0.786143 -0.202351 0.742817 0.067 Uiso 1 1 calc R U . . .
C6B C 0.6339(5) 0.2981(5) 0.7864(3) 0.0450(14) Uani 1 1 d . . . . .
C3D C 0.5093(4) 0.5329(4) 0.5296(2) 0.0380(13) Uani 1 1 d . . . . .
H3DA H 0.451044 0.495183 0.549253 0.046 Uiso 1 1 calc R U . . .
H3DB H 0.510806 0.598392 0.526064 0.046 Uiso 1 1 calc R U . . .
C18A C 0.9471(5) 0.3676(5) 0.5629(2) 0.0437(14) Uani 1 1 d . . . . .
H18A H 1.011448 0.365572 0.574560 0.052 Uiso 1 1 calc R U . . .
H18B H 0.966254 0.427358 0.544983 0.052 Uiso 1 1 calc R U . . .
C2D C 0.6123(4) 0.5588(5) 0.5657(3) 0.0494(16) Uani 1 1 d . . . . .
H2DA H 0.670313 0.594003 0.545367 0.059 Uiso 1 1 calc R U . . .
H2DB H 0.609704 0.493426 0.570628 0.059 Uiso 1 1 calc R U . . .
C11A C 0.9778(6) 0.6090(8) 0.8422(4) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.950666 0.533806 0.834901 0.134 Uiso 1 1 calc R U . . .
H11B H 0.945255 0.629506 0.871960 0.134 Uiso 1 1 calc R U . . .
H11C H 1.053260 0.645133 0.854900 0.134 Uiso 1 1 calc R U . . .
C1C C 0.4444(9) -0.034(2) 0.9837(9) 0.056(2) Uani 0.241(8) 1 d D . P E 2
H1CA H 0.420234 0.004817 0.963660 0.067 Uiso 0.241(8) 1 calc R U P E 2
H1CB H 0.395283 -0.068058 1.009065 0.067 Uiso 0.241(8) 1 calc R U P E 2
C37A C 0.8537(9) 0.2591(10) 0.9889(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H37A H 0.838565 0.244348 1.026602 0.056 Uiso 0.425(4) 1 calc R U P B 1
H37B H 0.876023 0.210739 0.970116 0.056 Uiso 0.425(4) 1 calc R U P B 1
C38 C -0.0136(6) -0.1369(7) 0.6899(4) 0.060(2) Uani 0.766(9) 1 d D . P D 1
H38G H -0.070507 -0.146597 0.661932 0.090 Uiso 0.766(9) 1 calc R U P D 1
H38H H -0.022397 -0.112524 0.728300 0.090 Uiso 0.766(9) 1 calc R U P D 1
H38I H -0.014381 -0.203178 0.687453 0.090 Uiso 0.766(9) 1 calc R U P D 1
C42A C 0.4071(10) 0.2937(11) 0.9845(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H42A H 0.418055 0.343792 1.020113 0.056 Uiso 0.425(4) 1 calc R U P B 1
H42B H 0.350632 0.225193 0.987301 0.056 Uiso 0.425(4) 1 calc R U P B 1
C38A C 0.9394(10) 0.3695(10) 0.9964(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H38A H 0.937467 0.391839 0.960735 0.070 Uiso 0.425(4) 1 calc R U P B 1
H38B H 1.006680 0.373661 1.006679 0.070 Uiso 0.425(4) 1 calc R U P B 1
H38C H 0.929687 0.414686 1.026767 0.070 Uiso 0.425(4) 1 calc R U P B 1
C3C C 0.388(3) -0.133(3) 0.8849(10) 0.119(6) Uani 0.241(8) 1 d D . P E 2
H3CA H 0.421635 -0.139195 0.852284 0.179 Uiso 0.241(8) 1 calc R U P E 2
H3CB H 0.374644 -0.074830 0.886692 0.179 Uiso 0.241(8) 1 calc R U P E 2
H3CC H 0.321420 -0.197691 0.880591 0.179 Uiso 0.241(8) 1 calc R U P E 2
C2C C 0.459(2) -0.115(3) 0.9409(12) 0.070(3) Uani 0.241(8) 1 d D . P E 2
H2CA H 0.532730 -0.086847 0.935694 0.084 Uiso 0.241(8) 1 calc R U P E 2
H2CB H 0.436946 -0.180586 0.954040 0.084 Uiso 0.241(8) 1 calc R U P E 2
C39A C 0.7120(10) 0.3594(9) 1.0289(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H39A H 0.701055 0.336499 1.063398 0.056 Uiso 0.425(4) 1 calc R U P B 1
C43A C 0.3677(10) 0.3248(12) 0.9368(6) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H43A H 0.342012 0.269241 0.902251 0.070 Uiso 0.425(4) 1 calc R U P B 1
H43B H 0.424155 0.388614 0.929968 0.070 Uiso 0.425(4) 1 calc R U P B 1
H43C H 0.310929 0.337052 0.946897 0.070 Uiso 0.425(4) 1 calc R U P B 1
C40A C 0.7458(11) 0.4612(9) 1.0311(7) 0.0467(7) Uani 0.425(4) 1 d D . P B 1
H40A H 0.717227 0.468583 0.995434 0.070 Uiso 0.425(4) 1 calc R U P B 1
H40B H 0.821912 0.498891 1.036526 0.070 Uiso 0.425(4) 1 calc R U P B 1
H40C H 0.722823 0.489701 1.063030 0.070 Uiso 0.425(4) 1 calc R U P B 1
N5B N 0.6057(7) 0.1472(15) 0.8954(10) 0.028(5) Uani 0.575(4) 1 d D . P B 2
H5B H 0.555293 0.089330 0.873119 0.033 Uiso 0.575(4) 1 calc R U P B 2
C33B C 0.7068(7) 0.1761(7) 0.8991(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
C34B C 0.7654(7) 0.2832(7) 0.9332(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
C35B C 0.6899(6) 0.3081(7) 0.9534(4) 0.035(2) Uani 0.575(4) 1 d D . P B 2
C36B C 0.5907(6) 0.2192(7) 0.9306(5) 0.027(3) Uani 0.575(4) 1 d D . P B 2
C37B C 0.8810(7) 0.3431(8) 0.9505(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H37C H 0.903870 0.418193 0.957916 0.056 Uiso 0.575(4) 1 calc R U P B 2
H37D H 0.912664 0.327029 0.918336 0.056 Uiso 0.575(4) 1 calc R U P B 2
C38B C 0.9219(8) 0.3203(9) 1.0035(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H38D H 0.917034 0.251987 0.993476 0.070 Uiso 0.575(4) 1 calc R U P B 2
H38E H 0.880079 0.320791 1.033033 0.070 Uiso 0.575(4) 1 calc R U P B 2
H38F H 0.994563 0.373650 1.017786 0.070 Uiso 0.575(4) 1 calc R U P B 2
C39B C 0.7130(7) 0.4101(8) 0.9910(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H39B H 0.737680 0.471523 0.976964 0.056 Uiso 0.575(4) 1 calc R U P B 2
C40B C 0.6970(8) 0.4104(8) 1.0461(4) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H40D H 0.624822 0.359095 1.046302 0.070 Uiso 0.575(4) 1 calc R U P B 2
H40E H 0.710513 0.479564 1.065222 0.070 Uiso 0.575(4) 1 calc R U P B 2
H40F H 0.744048 0.392818 1.066177 0.070 Uiso 0.575(4) 1 calc R U P B 2
C41B C 0.4849(7) 0.2018(10) 0.9293(7) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
O3B O 0.4070(6) 0.1203(6) 0.9036(5) 0.0478(15) Uani 0.575(4) 1 d D . P B 2
O4B O 0.4807(6) 0.2875(7) 0.9583(4) 0.0478(15) Uani 0.575(4) 1 d D . P B 2
C42B C 0.3756(8) 0.2703(7) 0.9602(6) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H42C H 0.351576 0.245438 0.994625 0.056 Uiso 0.575(4) 1 calc R U P B 2
H42D H 0.326772 0.217917 0.926151 0.056 Uiso 0.575(4) 1 calc R U P B 2
C43B C 0.3811(8) 0.3743(8) 0.9616(5) 0.0467(7) Uani 0.575(4) 1 d D . P B 2
H43D H 0.317518 0.363239 0.939061 0.070 Uiso 0.575(4) 1 calc R U P B 2
H43E H 0.441397 0.417970 0.945594 0.070 Uiso 0.575(4) 1 calc R U P B 2
H43F H 0.387842 0.408687 1.001078 0.070 Uiso 0.575(4) 1 calc R U P B 2
O5 O 0.5106(11) 0.0446(12) 0.7839(7) 0.0394(12) Uani 0.228(7) 1 d D . P A 2
C44 C 0.153(2) 0.162(2) 0.8889(7) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
C1E C 0.176(3) 0.078(2) 0.8732(8) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
C1F C 0.132(2) 0.194(2) 0.9470(9) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1FA H 0.150777 0.268217 0.953250 0.029 Uiso 0.141(5) 1 calc R U P C 2
H1FB H 0.178904 0.188940 0.976190 0.029 Uiso 0.141(5) 1 calc R U P C 2
C1G C 0.021(2) 0.131(3) 0.9557(15) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1GA H -0.026592 0.125834 0.923377 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1GB H 0.010852 0.165893 0.990902 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1GC H 0.007003 0.061693 0.958537 0.037 Uiso 0.141(5) 1 calc R U P C 2
C1H C 0.173(2) 0.004(2) 0.9105(11) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1HA H 0.193038 0.040940 0.951136 0.029 Uiso 0.141(5) 1 calc R U P C 2
H1HB H 0.223979 -0.019038 0.901538 0.029 Uiso 0.141(5) 1 calc R U P C 2
C1I C 0.064(2) -0.091(2) 0.9006(15) 0.0244(11) Uani 0.141(5) 1 d D . P C 2
H1IA H 0.049545 -0.135216 0.862609 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1IB H 0.012158 -0.068426 0.903475 0.037 Uiso 0.141(5) 1 calc R U P C 2
H1IC H 0.060422 -0.131185 0.929441 0.037 Uiso 0.141(5) 1 calc R U P C 2
C45 C 0.4845(6) -0.0411(6) 0.9715(3) 0.056(2) Uani 0.759(8) 1 d D . P E 1
H45A H 0.518648 -0.005651 0.941819 0.067 Uiso 0.759(8) 1 calc R U P E 1
H45B H 0.509158 -0.090388 0.976950 0.067 Uiso 0.759(8) 1 calc R U P E 1
C1J C 0.3646(8) -0.1019(8) 0.9514(4) 0.070(3) Uani 0.759(8) 1 d D . P E 1
H1JA H 0.334290 -0.134759 0.982640 0.084 Uiso 0.759(8) 1 calc R U P E 1
H1JB H 0.343265 -0.048965 0.949542 0.084 Uiso 0.759(8) 1 calc R U P E 1
C1K C 0.3082(13) -0.1866(7) 0.8958(4) 0.119(6) Uani 0.759(8) 1 d D . P E 1
H1KA H 0.329356 -0.155830 0.863038 0.179 Uiso 0.759(8) 1 calc R U P E 1
H1KB H 0.232885 -0.216293 0.893523 0.179 Uiso 0.759(8) 1 calc R U P E 1
H1KC H 0.326508 -0.241433 0.895578 0.179 Uiso 0.759(8) 1 calc R U P E 1
C46 C 0.035(2) -0.094(2) 0.6509(11) 0.060(2) Uani 0.234(9) 1 d D . P D 2
H46A H 0.042300 -0.138800 0.619144 0.090 Uiso 0.234(9) 1 calc R U P D 2
H46B H 0.082618 -0.021125 0.651484 0.090 Uiso 0.234(9) 1 calc R U P D 2
H46C H -0.036740 -0.106828 0.645995 0.090 Uiso 0.234(9) 1 calc R U P D 2
C1L C 0.0606(13) -0.1182(18) 0.7069(9) 0.0433(19) Uani 0.234(9) 1 d D . P D 2
H1LA H 0.039640 -0.192613 0.702311 0.052 Uiso 0.234(9) 1 calc R U P D 2
H1LB H 0.027984 -0.097866 0.737206 0.052 Uiso 0.234(9) 1 calc R U P D 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
O2 C3 1.351(6) . ?
O2 C2 1.461(6) . ?
O4 C41 1.332(6) . ?
O4 C42 1.457(6) . ?
O1A C3A 1.219(6) . ?
O1 C3 1.231(6) . ?
N2 C15 1.385(5) . ?
N2 C12 1.385(6) . ?
N2 H2 0.8800 . ?
O2A C3A 1.342(6) . ?
O2A C2A 1.465(6) . ?
N3 C20 1.356(6) . ?
N3 C24 1.362(6) . ?
N4 C28 1.377(6) . ?
N4 C25 1.381(6) . ?
N4 H4 0.8800 . ?
N1 C7 1.361(6) . ?
N1 C4 1.389(6) . ?
N1 H1 0.8800 . ?
N1A C7A 1.377(6) . ?
N1A C4A 1.380(6) . ?
N1A H1A 0.8800 . ?
N2A C12A 1.363(6) . ?
N2A C15A 1.380(6) . ?
N2A H2A 0.8800 . ?
N3A C24A 1.358(6) . ?
N3A C20A 1.360(6) . ?
N4A C28A 1.372(8) . ?
N4A C25A 1.378(6) . ?
N4A H4A 0.8800 . ?
O2B C3B 1.245(8) . ?
O1B C6B 1.244(8) . ?
O3 C41 1.276(7) . ?
O3A C41A 1.187(14) . ?
N5 C33 1.336(6) . ?
N5 C36 1.372(6) . ?
N5 H5 0.8800 . ?
N5A C33A 1.353(12) . ?
N5A C36A 1.385(14) . ?
N5A H5A 0.8800 . ?
C15A C14A 1.404(7) . ?
C15A C20A 1.475(7) . ?
C12 C13 1.389(7) . ?
C12 C7 1.480(6) . ?
C6 C7 1.405(7) . ?
C6 C5 1.433(6) . ?
C6 C10 1.513(6) . ?
C15 C14 1.391(6) . ?
C15 C20 1.474(6) . ?
C20 C21 1.410(6) . ?
C14 C13 1.439(6) . ?
C14 C18 1.526(6) . ?
C4A C5A 1.389(7) . ?
C4A C3A 1.459(6) . ?
C20A C21A 1.404(7) . ?
C5 C4 1.402(6) . ?
C5 C8 1.512(6) . ?
C4 C3 1.447(6) . ?
C33 C34 1.391(8) . ?
C33 C28 1.482(6) . ?
C7A C6A 1.391(7) . ?
C7A C12A 1.484(6) . ?
C13 C16 1.525(7) . ?
C24 C23 1.393(7) . ?
C24 C25 1.482(7) . ?
C28 C27 1.402(7) . ?
C28 C1E 1.436(17) . ?
C26 C25 1.414(7) . ?
C26 C27 1.431(7) . ?
C26 C29 1.509(8) . ?
C13A C12A 1.404(7) . ?
C13A C14A 1.439(7) . ?
C13A C16A 1.522(8) . ?
C2 C1 1.525(8) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C41 O5 1.359(14) . ?
C41 C36 1.438(7) . ?
O4A C41A 1.386(13) . ?
O4A C42A 1.436(13) . ?
C27 C31 1.519(8) . ?
C19 C18 1.529(7) . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C31A C27A 1.523(7) . ?
C31A C32A 1.542(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C42 C43 1.478(9) . ?
C42 H42E 0.9900 . ?
C42 H42F 0.9900 . ?
C11 C10 1.531(7) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C9 C8 1.548(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C14A C18A 1.531(7) . ?
C16 C17 1.543(8) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C6A C5A 1.427(7) . ?
C6A C10A 1.523(7) . ?
C25A C26A 1.400(7) . ?
C25A C24A 1.488(7) . ?
C35 C36 1.378(7) . ?
C35 C34 1.428(7) . ?
C35 C39 1.533(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 C22 1.379(7) . ?
C21 H21 0.9500 . ?
C33A C34A 1.509(12) . ?
C33A C28A 1.515(6) . ?
C22A C21A 1.392(7) . ?
C22A C23A 1.398(7) . ?
C22A H22A 0.9500 . ?
C23 C22 1.401(7) . ?
C23 H23 0.9500 . ?
C5A C8A 1.520(7) . ?
C29A C26A 1.520(6) . ?
C29A C30A 1.548(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C23A C24A 1.404(7) . ?
C23A H23A 0.9500 . ?
C35A C36A 1.428(16) . ?
C35A C34A 1.435(14) . ?
C35A C39A 1.506(14) . ?
C1D C2D 1.567(10) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C39 C40 1.565(11) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C37 C38 1.510(11) . ?
C37 C34 1.568(9) . ?
C37 H37E 0.9900 . ?
C37 H37F 0.9900 . ?
C34A C37A 1.518(15) . ?
C30 C29 1.519(8) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C43 H43G 0.9800 . ?
C43 H43H 0.9800 . ?
C43 H43I 0.9800 . ?
C1A C2A 1.470(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C31 C32 1.519(9) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C40 H40G 0.9800 . ?
C40 H40H 0.9800 . ?
C40 H40I 0.9800 . ?
C9A C8A 1.529(11) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17A C16A 1.502(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C4B C5B 1.332(10) . ?
C4B C3B 1.496(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.464(9) . ?
C5B H5BA 0.9500 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C19A C18A 1.532(9) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B C2B 1.358(10) . ?
C1B C6B 1.504(9) . ?
C1B H1BA 0.9500 . ?
C3B C2B 1.476(10) . ?
C41A C36A 1.459(14) . ?
C2B H2BA 0.9500 . ?
C10A C11A 1.496(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C28A C27A 1.380(8) . ?
C28A C33B 1.474(10) . ?
C27A C26A 1.421(7) . ?
C25 C44 1.425(17) . ?
C21A H21A 0.9500 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C22 H22 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C34 C1L 1.562(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C3D C3D 1.521(11) 2_666 ?
C3D C2D 1.542(8) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C1C C1C 1.53(2) 2_657 ?
C1C C2C 1.57(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C37A C38A 1.506(15) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38 H38G 0.9800 . ?
C38 H38H 0.9800 . ?
C38 H38I 0.9800 . ?
C42A C43A 1.493(16) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C3C C2C 1.560(10) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C39A C40A 1.354(15) . ?
C39A H39A 0.9500 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
N5B C33B 1.339(10) . ?
N5B C36B 1.375(10) . ?
N5B H5B 0.8800 . ?
C33B C34B 1.467(11) . ?
C34B C35B 1.429(11) . ?
C34B C37B 1.495(12) . ?
C35B C36B 1.425(10) . ?
C35B C39B 1.510(11) . ?
C36B C41B 1.461(10) . ?
C37B C38B 1.534(14) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.370(13) . ?
C39B H39B 0.9500 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B O3B 1.234(11) . ?
C41B O4B 1.389(11) . ?
O4B C42B 1.460(11) . ?
C42B C43B 1.517(13) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 C1E 1.444(18) . ?
C44 C1F 1.510(18) . ?
C1E C1H 1.534(18) . ?
C1F C1G 1.52(2) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H C1I 1.54(2) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C45 C1J 1.556(12) . ?
C45 C45 1.560(13) 2_657 ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C1J C1K 1.544(8) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C46 C1L 1.53(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 C2 116.7(4) . . ?
C41 O4 C42 118.5(4) . . ?
C15 N2 C12 109.5(4) . . ?
C15 N2 H2 125.2 . . ?
C12 N2 H2 125.2 . . ?
C3A O2A C2A 117.9(4) . . ?
C20 N3 C24 119.9(4) . . ?
C28 N4 C25 110.6(4) . . ?
C28 N4 H4 124.7 . . ?
C25 N4 H4 124.7 . . ?
C7 N1 C4 109.5(4) . . ?
C7 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C7A N1A C4A 109.4(4) . . ?
C7A N1A H1A 125.3 . . ?
C4A N1A H1A 125.3 . . ?
C12A N2A C15A 110.2(4) . . ?
C12A N2A H2A 124.9 . . ?
C15A N2A H2A 124.9 . . ?
C24A N3A C20A 119.3(4) . . ?
C28A N4A C25A 110.3(4) . . ?
C28A N4A H4A 124.9 . . ?
C25A N4A H4A 124.9 . . ?
C33 N5 C36 111.0(4) . . ?
C33 N5 H5 124.5 . . ?
C36 N5 H5 124.5 . . ?
C33A N5A C36A 108.6(11) . . ?
C33A N5A H5A 125.7 . . ?
C36A N5A H5A 125.7 . . ?
N2A C15A C14A 107.9(4) . . ?
N2A C15A C20A 117.1(4) . . ?
C14A C15A C20A 135.1(4) . . ?
N2 C12 C13 107.9(4) . . ?
N2 C12 C7 120.6(4) . . ?
C13 C12 C7 131.5(4) . . ?
C7 C6 C5 107.3(4) . . ?
C7 C6 C10 126.0(4) . . ?
C5 C6 C10 126.7(4) . . ?
N1 C7 C6 108.4(4) . . ?
N1 C7 C12 121.2(4) . . ?
C6 C7 C12 130.4(4) . . ?
N2 C15 C14 108.1(4) . . ?
N2 C15 C20 117.2(4) . . ?
C14 C15 C20 134.6(4) . . ?
N3 C20 C21 121.4(4) . . ?
N3 C20 C15 115.0(4) . . ?
C21 C20 C15 123.6(4) . . ?
C15 C14 C13 107.0(4) . . ?
C15 C14 C18 128.3(4) . . ?
C13 C14 C18 124.7(4) . . ?
N1A C4A C5A 108.0(4) . . ?
N1A C4A C3A 118.2(4) . . ?
C5A C4A C3A 133.7(4) . . ?
N3A C20A C21A 122.0(4) . . ?
N3A C20A C15A 113.7(4) . . ?
C21A C20A C15A 124.3(4) . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 C8 127.7(4) . . ?
C6 C5 C8 125.9(4) . . ?
N1 C4 C5 108.3(4) . . ?
N1 C4 C3 118.1(4) . . ?
C5 C4 C3 133.5(4) . . ?
N5 C33 C34 107.2(4) . . ?
N5 C33 C28 123.7(4) . . ?
C34 C33 C28 128.7(4) . . ?
N1A C7A C6A 108.0(4) . . ?
N1A C7A C12A 122.3(4) . . ?
C6A C7A C12A 129.4(4) . . ?
C12 C13 C14 107.5(4) . . ?
C12 C13 C16 125.6(4) . . ?
C14 C13 C16 126.9(4) . . ?
N3 C24 C23 121.1(4) . . ?
N3 C24 C25 114.7(4) . . ?
C23 C24 C25 124.2(4) . . ?
N4 C28 C27 107.7(4) . . ?
N4 C28 C1E 102.4(8) . . ?
N4 C28 C33 119.5(4) . . ?
C27 C28 C33 132.4(4) . . ?
C1E C28 C33 130.9(9) . . ?
C25 C26 C27 107.3(4) . . ?
C25 C26 C29 128.2(5) . . ?
C27 C26 C29 124.5(5) . . ?
C12A C13A C14A 106.8(5) . . ?
C12A C13A C16A 126.3(5) . . ?
C14A C13A C16A 126.9(5) . . ?
O2 C2 C1 112.7(4) . . ?
O2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
O2 C2 H2C 109.0 . . ?
C1 C2 H2C 109.0 . . ?
H2B C2 H2C 107.8 . . ?
O3 C41 O4 121.1(5) . . ?
O4 C41 O5 109.4(8) . . ?
O3 C41 C36 122.3(5) . . ?
O4 C41 C36 115.6(4) . . ?
O5 C41 C36 114.9(8) . . ?
C41A O4A C42A 115.5(11) . . ?
C28 C27 C26 107.2(5) . . ?
C28 C27 C31 124.0(5) . . ?
C26 C27 C31 128.7(5) . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C27A C31A C32A 112.9(4) . . ?
C27A C31A H31A 109.0 . . ?
C32A C31A H31A 109.0 . . ?
C27A C31A H31B 109.0 . . ?
C32A C31A H31B 109.0 . . ?
H31A C31A H31B 107.8 . . ?
O4 C42 C43 108.3(5) . . ?
O4 C42 H42E 110.0 . . ?
C43 C42 H42E 110.0 . . ?
O4 C42 H42F 110.0 . . ?
C43 C42 H42F 110.0 . . ?
H42E C42 H42F 108.4 . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.2(4) . . ?
C6 C10 H10C 108.9 . . ?
C11 C10 H10C 108.9 . . ?
C6 C10 H10D 108.9 . . ?
C11 C10 H10D 108.9 . . ?
H10C C10 H10D 107.8 . . ?
C15A C14A C13A 106.8(4) . . ?
C15A C14A C18A 127.6(5) . . ?
C13A C14A C18A 125.6(5) . . ?
O1 C3 O2 122.1(4) . . ?
O1 C3 C4 123.6(4) . . ?
O2 C3 C4 114.3(4) . . ?
C13 C16 C17 113.3(5) . . ?
C13 C16 H16C 108.9 . . ?
C17 C16 H16C 108.9 . . ?
C13 C16 H16D 108.9 . . ?
C17 C16 H16D 108.9 . . ?
H16C C16 H16D 107.7 . . ?
C7A C6A C5A 107.2(4) . . ?
C7A C6A C10A 124.3(5) . . ?
C5A C6A C10A 128.5(5) . . ?
N4A C25A C26A 107.5(4) . . ?
N4A C25A C24A 117.4(4) . . ?
C26A C25A C24A 135.1(4) . . ?
C36 C35 C34 105.8(5) . . ?
C36 C35 C39 127.6(5) . . ?
C34 C35 C39 126.3(5) . . ?
C5 C8 C9 113.2(4) . . ?
C5 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N5A C33A C34A 99.9(13) . . ?
N5A C33A C28A 120.1(9) . . ?
C34A C33A C28A 117.1(5) . . ?
C21A C22A C23A 120.7(4) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C4A C5A C6A 107.2(4) . . ?
C4A C5A C8A 126.3(4) . . ?
C6A C5A C8A 126.4(4) . . ?
C26A C29A C30A 113.7(4) . . ?
C26A C29A H29A 108.8 . . ?
C30A C29A H29A 108.8 . . ?
C26A C29A H29B 108.8 . . ?
C30A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C22A C23A C24A 118.0(4) . . ?
C22A C23A H23A 121.0 . . ?
C24A C23A H23A 121.0 . . ?
C36A C35A C34A 103.8(10) . . ?
C36A C35A C39A 125.9(12) . . ?
C34A C35A C39A 129.6(11) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C35 C39 C40 113.3(6) . . ?
C35 C39 H39C 108.9 . . ?
C40 C39 H39C 108.9 . . ?
C35 C39 H39D 108.9 . . ?
C40 C39 H39D 108.9 . . ?
H39C C39 H39D 107.7 . . ?
C38 C37 C34 110.3(7) . . ?
C38 C37 H37E 109.6 . . ?
C34 C37 H37E 109.6 . . ?
C38 C37 H37F 109.6 . . ?
C34 C37 H37F 109.6 . . ?
H37E C37 H37F 108.1 . . ?
C35A C34A C33A 106.5(9) . . ?
C35A C34A C37A 122.3(11) . . ?
C33A C34A C37A 130.9(9) . . ?
C29 C30 H30D 109.5 . . ?
C29 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C29 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C42 C43 H43G 109.5 . . ?
C42 C43 H43H 109.5 . . ?
H43G C43 H43H 109.5 . . ?
C42 C43 H43I 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C27 C31 C32 114.2(5) . . ?
C27 C31 H31C 108.7 . . ?
C32 C31 H31C 108.7 . . ?
C27 C31 H31D 108.7 . . ?
C32 C31 H31D 108.7 . . ?
H31C C31 H31D 107.6 . . ?
C39 C40 H40G 109.5 . . ?
C39 C40 H40H 109.5 . . ?
H40G C40 H40H 109.5 . . ?
C39 C40 H40I 109.5 . . ?
H40G C40 H40I 109.5 . . ?
H40H C40 H40I 109.5 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C17A C16A C13A 113.4(5) . . ?
C17A C16A H16A 108.9 . . ?
C13A C16A H16A 108.9 . . ?
C17A C16A H16B 108.9 . . ?
C13A C16A H16B 108.9 . . ?
H16A C16A H16B 107.7 . . ?
C5A C8A C9A 111.6(5) . . ?
C5A C8A H8AA 109.3 . . ?
C9A C8A H8AA 109.3 . . ?
C5A C8A H8AB 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
C5B C4B C3B 121.1(7) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C4B C5B C6B 122.7(6) . . ?
C4B C5B H5BA 118.7 . . ?
C6B C5B H5BA 118.7 . . ?
C26 C29 C30 114.2(5) . . ?
C26 C29 H29C 108.7 . . ?
C30 C29 H29C 108.7 . . ?
C26 C29 H29D 108.7 . . ?
C30 C29 H29D 108.7 . . ?
H29C C29 H29D 107.6 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C2B C1B C6B 119.9(7) . . ?
C2B C1B H1BA 120.1 . . ?
C6B C1B H1BA 120.1 . . ?
O2B C3B C2B 122.9(6) . . ?
O2B C3B C4B 120.5(7) . . ?
C2B C3B C4B 116.6(6) . . ?
O3A C41A O4A 124.2(11) . . ?
O3A C41A C36A 122.9(12) . . ?
O4A C41A C36A 112.9(11) . . ?
C1B C2B C3B 122.3(6) . . ?
C1B C2B H2BA 118.9 . . ?
C3B C2B H2BA 118.9 . . ?
C11A C10A C6A 113.3(7) . . ?
C11A C10A H10A 108.9 . . ?
C6A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C6A C10A H10B 108.9 . . ?
H10A C10A H10B 107.7 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N4A C28A C27A 107.2(5) . . ?
N4A C28A C33B 123.0(7) . . ?
C27A C28A C33B 129.8(7) . . ?
N4A C28A C33A 107.2(5) . . ?
C27A C28A C33A 145.6(6) . . ?
N2A C12A C13A 108.4(4) . . ?
N2A C12A C7A 119.9(4) . . ?
C13A C12A C7A 131.7(5) . . ?
C28A C27A C26A 108.7(5) . . ?
C28A C27A C31A 124.9(5) . . ?
C26A C27A C31A 126.4(4) . . ?
N4 C25 C26 107.0(4) . . ?
N4 C25 C44 103.3(9) . . ?
N4 C25 C24 116.9(4) . . ?
C26 C25 C24 135.9(4) . . ?
C44 C25 C24 129.0(9) . . ?
N5 C36 C35 108.1(4) . . ?
N5 C36 C41 119.9(4) . . ?
C35 C36 C41 132.1(5) . . ?
C22A C21A C20A 118.0(4) . . ?
C22A C21A H21A 121.0 . . ?
C20A C21A H21A 121.0 . . ?
C14 C18 C19 113.8(4) . . ?
C14 C18 H18C 108.8 . . ?
C19 C18 H18C 108.8 . . ?
C14 C18 H18D 108.8 . . ?
C19 C18 H18D 108.8 . . ?
H18C C18 H18D 107.7 . . ?
O1A C3A O2A 123.5(4) . . ?
O1A C3A C4A 123.1(4) . . ?
O2A C3A C4A 113.4(4) . . ?
N3A C24A C23A 122.0(4) . . ?
N3A C24A C25A 113.8(4) . . ?
C23A C24A C25A 124.2(4) . . ?
C25A C26A C27A 106.3(4) . . ?
C25A C26A C29A 128.0(4) . . ?
C27A C26A C29A 125.7(4) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N5A C36A C35A 107.2(15) . . ?
N5A C36A C41A 118.3(13) . . ?
C35A C36A C41A 126.2(16) . . ?
C33 C34 C35 107.9(5) . . ?
C33 C34 C1L 110.3(9) . . ?
C35 C34 C1L 125.1(10) . . ?
C33 C34 C37 127.3(5) . . ?
C35 C34 C37 124.5(5) . . ?
O2A C2A C1A 111.2(5) . . ?
O2A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
O2A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O1B C6B C5B 123.1(6) . . ?
O1B C6B C1B 119.7(6) . . ?
C5B C6B C1B 117.2(6) . . ?
C3D C3D C2D 112.0(6) 2_666 . ?
C3D C3D H3DA 109.2 2_666 . ?
C2D C3D H3DA 109.2 . . ?
C3D C3D H3DB 109.2 2_666 . ?
C2D C3D H3DB 109.2 . . ?
H3DA C3D H3DB 107.9 . . ?
C14A C18A C19A 113.2(5) . . ?
C14A C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
C14A C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.8 . . ?
C3D C2D C1D 111.8(6) . . ?
C3D C2D H2DA 109.3 . . ?
C1D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
H2DA C2D H2DB 107.9 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C1C C1C C2C 100(2) 2_657 . ?
C1C C1C H1CA 111.8 2_657 . ?
C2C C1C H1CA 111.8 . . ?
C1C C1C H1CB 111.8 2_657 . ?
C2C C1C H1CB 111.8 . . ?
H1CA C1C H1CB 109.5 . . ?
C38A C37A C34A 109.8(12) . . ?
C38A C37A H37A 109.7 . . ?
C34A C37A H37A 109.7 . . ?
C38A C37A H37B 109.7 . . ?
C34A C37A H37B 109.7 . . ?
H37A C37A H37B 108.2 . . ?
C37 C38 H38G 109.5 . . ?
C37 C38 H38H 109.5 . . ?
H38G C38 H38H 109.5 . . ?
C37 C38 H38I 109.5 . . ?
H38G C38 H38I 109.5 . . ?
H38H C38 H38I 109.5 . . ?
O4A C42A C43A 120.3(12) . . ?
O4A C42A H42A 107.3 . . ?
C43A C42A H42A 107.3 . . ?
O4A C42A H42B 107.3 . . ?
C43A C42A H42B 107.3 . . ?
H42A C42A H42B 106.9 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C3C C2C C1C 102.6(17) . . ?
C3C C2C H2CA 111.2 . . ?
C1C C2C H2CA 111.2 . . ?
C3C C2C H2CB 111.2 . . ?
C1C C2C H2CB 111.2 . . ?
H2CA C2C H2CB 109.2 . . ?
C40A C39A C35A 124.2(14) . . ?
C40A C39A H39A 117.9 . . ?
C35A C39A H39A 117.9 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C33B N5B C36B 111.5(9) . . ?
C33B N5B H5B 124.3 . . ?
C36B N5B H5B 124.3 . . ?
N5B C33B C34B 107.2(9) . . ?
N5B C33B C28A 123.9(8) . . ?
C34B C33B C28A 125.1(8) . . ?
C35B C34B C33B 106.1(7) . . ?
C35B C34B C37B 128.5(8) . . ?
C33B C34B C37B 124.5(8) . . ?
C36B C35B C34B 106.6(7) . . ?
C36B C35B C39B 127.7(7) . . ?
C34B C35B C39B 125.7(7) . . ?
N5B C36B C35B 108.0(7) . . ?
N5B C36B C41B 118.3(7) . . ?
C35B C36B C41B 132.5(8) . . ?
C34B C37B C38B 114.2(9) . . ?
C34B C37B H37C 108.7 . . ?
C38B C37B H37C 108.7 . . ?
C34B C37B H37D 108.7 . . ?
C38B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B C35B 117.3(10) . . ?
C40B C39B H39B 121.3 . . ?
C35B C39B H39B 121.3 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O3B C41B O4B 123.2(8) . . ?
O3B C41B C36B 123.5(8) . . ?
O4B C41B C36B 113.3(7) . . ?
C41B O4B C42B 114.4(8) . . ?
O4B C42B C43B 106.4(8) . . ?
O4B C42B H42C 110.5 . . ?
C43B C42B H42C 110.5 . . ?
O4B C42B H42D 110.5 . . ?
C43B C42B H42D 110.5 . . ?
H42C C42B H42D 108.6 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C25 C44 C1E 105.2(14) . . ?
C25 C44 C1F 128.0(17) . . ?
C1E C44 C1F 124.4(17) . . ?
C28 C1E C44 108.0(13) . . ?
C28 C1E C1H 124.6(17) . . ?
C44 C1E C1H 125.3(17) . . ?
C44 C1F C1G 115(2) . . ?
C44 C1F H1FA 108.6 . . ?
C1G C1F H1FA 108.6 . . ?
C44 C1F H1FB 108.6 . . ?
C1G C1F H1FB 108.6 . . ?
H1FA C1F H1FB 107.6 . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
C1F C1G H1GC 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1E C1H C1I 111(2) . . ?
C1E C1H H1HA 109.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1E C1H H1HB 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
H1HA C1H H1HB 108.1 . . ?
C1H C1I H1IA 109.5 . . ?
C1H C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C1H C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1J C45 C45 111.2(9) . 2_657 ?
C1J C45 H45A 109.4 . . ?
C45 C45 H45A 109.4 2_657 . ?
C1J C45 H45B 109.4 . . ?
C45 C45 H45B 109.4 2_657 . ?
H45A C45 H45B 108.0 . . ?
C1K C1J C45 124.6(10) . . ?
C1K C1J H1JA 106.2 . . ?
C45 C1J H1JA 106.2 . . ?
C1K C1J H1JB 106.2 . . ?
C45 C1J H1JB 106.2 . . ?
H1JA C1J H1JB 106.4 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C1L C46 H46A 109.5 . . ?
C1L C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C1L C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46 C1L C34 99.9(15) . . ?
C46 C1L H1LA 111.8 . . ?
C34 C1L H1LA 111.8 . . ?
C46 C1L H1LB 111.8 . . ?
C34 C1L H1LB 111.8 . . ?
H1LA C1L H1LB 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
C12A N2A C15A C14A 0.7(5) . . . . ?
C12A N2A C15A C20A -179.3(4) . . . . ?
C15 N2 C12 C13 1.6(5) . . . . ?
C15 N2 C12 C7 -177.4(4) . . . . ?
C4 N1 C7 C6 -0.9(5) . . . . ?
C4 N1 C7 C12 178.1(4) . . . . ?
C5 C6 C7 N1 1.8(5) . . . . ?
C10 C6 C7 N1 -179.9(4) . . . . ?
C5 C6 C7 C12 -177.0(5) . . . . ?
C10 C6 C7 C12 1.3(8) . . . . ?
N2 C12 C7 N1 -63.5(6) . . . . ?
C13 C12 C7 N1 117.7(6) . . . . ?
N2 C12 C7 C6 115.2(5) . . . . ?
C13 C12 C7 C6 -63.6(7) . . . . ?
C12 N2 C15 C14 -1.4(5) . . . . ?
C12 N2 C15 C20 175.2(4) . . . . ?
C24 N3 C20 C21 1.4(6) . . . . ?
C24 N3 C20 C15 -177.4(4) . . . . ?
N2 C15 C20 N3 3.3(6) . . . . ?
C14 C15 C20 N3 178.8(4) . . . . ?
N2 C15 C20 C21 -175.4(4) . . . . ?
C14 C15 C20 C21 0.1(8) . . . . ?
N2 C15 C14 C13 0.6(5) . . . . ?
C20 C15 C14 C13 -175.2(5) . . . . ?
N2 C15 C14 C18 -179.5(4) . . . . ?
C20 C15 C14 C18 4.7(8) . . . . ?
C7A N1A C4A C5A -2.5(5) . . . . ?
C7A N1A C4A C3A 178.1(4) . . . . ?
C24A N3A C20A C21A -0.5(6) . . . . ?
C24A N3A C20A C15A -179.1(4) . . . . ?
N2A C15A C20A N3A 7.2(6) . . . . ?
C14A C15A C20A N3A -172.8(5) . . . . ?
N2A C15A C20A C21A -171.4(4) . . . . ?
C14A C15A C20A C21A 8.6(8) . . . . ?
C7 C6 C5 C4 -2.0(5) . . . . ?
C10 C6 C5 C4 179.7(4) . . . . ?
C7 C6 C5 C8 178.0(4) . . . . ?
C10 C6 C5 C8 -0.3(7) . . . . ?
C7 N1 C4 C5 -0.4(5) . . . . ?
C7 N1 C4 C3 176.2(4) . . . . ?
C6 C5 C4 N1 1.5(5) . . . . ?
C8 C5 C4 N1 -178.5(4) . . . . ?
C6 C5 C4 C3 -174.3(5) . . . . ?
C8 C5 C4 C3 5.7(9) . . . . ?
C36 N5 C33 C34 -0.6(6) . . . . ?
C36 N5 C33 C28 -173.8(4) . . . . ?
C4A N1A C7A C6A 2.3(6) . . . . ?
C4A N1A C7A C12A 177.0(4) . . . . ?
N2 C12 C13 C14 -1.2(5) . . . . ?
C7 C12 C13 C14 177.7(4) . . . . ?
N2 C12 C13 C16 178.0(4) . . . . ?
C7 C12 C13 C16 -3.1(8) . . . . ?
C15 C14 C13 C12 0.4(5) . . . . ?
C18 C14 C13 C12 -179.5(4) . . . . ?
C15 C14 C13 C16 -178.8(5) . . . . ?
C18 C14 C13 C16 1.3(7) . . . . ?
C20 N3 C24 C23 -1.9(7) . . . . ?
C20 N3 C24 C25 176.4(4) . . . . ?
C25 N4 C28 C27 3.5(6) . . . . ?
C25 N4 C28 C1E -29.3(15) . . . . ?
C25 N4 C28 C33 177.1(4) . . . . ?
N5 C33 C28 N4 109.6(5) . . . . ?
C34 C33 C28 N4 -62.0(7) . . . . ?
N5 C33 C28 C27 -78.6(8) . . . . ?
C34 C33 C28 C27 109.8(7) . . . . ?
N5 C33 C28 C1E -35(2) . . . . ?
C34 C33 C28 C1E 153.2(19) . . . . ?
C3 O2 C2 C1 79.0(6) . . . . ?
C42 O4 C41 O3 -13.1(9) . . . . ?
C42 O4 C41 O5 46.3(10) . . . . ?
C42 O4 C41 C36 177.8(5) . . . . ?
N4 C28 C27 C26 -2.1(6) . . . . ?
C33 C28 C27 C26 -174.6(5) . . . . ?
N4 C28 C27 C31 176.1(5) . . . . ?
C33 C28 C27 C31 3.6(9) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C29 C26 C27 C28 178.8(5) . . . . ?
C25 C26 C27 C31 -178.1(5) . . . . ?
C29 C26 C27 C31 0.8(9) . . . . ?
C41 O4 C42 C43 -145.7(6) . . . . ?
C7 C6 C10 C11 -105.6(5) . . . . ?
C5 C6 C10 C11 72.4(6) . . . . ?
N2A C15A C14A C13A -1.6(5) . . . . ?
C20A C15A C14A C13A 178.4(5) . . . . ?
N2A C15A C14A C18A -179.2(5) . . . . ?
C20A C15A C14A C18A 0.9(9) . . . . ?
C12A C13A C14A C15A 1.8(6) . . . . ?
C16A C13A C14A C15A -179.4(5) . . . . ?
C12A C13A C14A C18A 179.5(5) . . . . ?
C16A C13A C14A C18A -1.8(9) . . . . ?
C2 O2 C3 O1 -1.4(7) . . . . ?
C2 O2 C3 C4 179.0(4) . . . . ?
N1 C4 C3 O1 0.1(7) . . . . ?
C5 C4 C3 O1 175.6(5) . . . . ?
N1 C4 C3 O2 179.7(4) . . . . ?
C5 C4 C3 O2 -4.8(8) . . . . ?
C12 C13 C16 C17 -107.4(6) . . . . ?
C14 C13 C16 C17 71.7(6) . . . . ?
N1A C7A C6A C5A -1.3(6) . . . . ?
C12A C7A C6A C5A -175.5(5) . . . . ?
N1A C7A C6A C10A 179.7(6) . . . . ?
C12A C7A C6A C10A 5.5(10) . . . . ?
C28A N4A C25A C26A 0.3(6) . . . . ?
C28A N4A C25A C24A -178.4(4) . . . . ?
C4 C5 C8 C9 74.8(6) . . . . ?
C6 C5 C8 C9 -105.3(5) . . . . ?
N3 C20 C21 C22 -0.2(7) . . . . ?
C15 C20 C21 C22 178.4(5) . . . . ?
C36A N5A C33A C34A 38(3) . . . . ?
C36A N5A C33A C28A 167(2) . . . . ?
N3 C24 C23 C22 1.3(8) . . . . ?
C25 C24 C23 C22 -176.8(5) . . . . ?
N1A C4A C5A C6A 1.6(6) . . . . ?
C3A C4A C5A C6A -179.1(5) . . . . ?
N1A C4A C5A C8A -175.7(5) . . . . ?
C3A C4A C5A C8A 3.6(10) . . . . ?
C7A C6A C5A C4A -0.2(6) . . . . ?
C10A C6A C5A C4A 178.7(7) . . . . ?
C7A C6A C5A C8A 177.1(6) . . . . ?
C10A C6A C5A C8A -4.0(11) . . . . ?
C21A C22A C23A C24A -0.8(7) . . . . ?
C36 C35 C39 C40 -82.9(8) . . . . ?
C34 C35 C39 C40 90.8(7) . . . . ?
C36A C35A C34A C33A 12(2) . . . . ?
C39A C35A C34A C33A -158.1(16) . . . . ?
C36A C35A C34A C37A -173.7(18) . . . . ?
C39A C35A C34A C37A 16(3) . . . . ?
N5A C33A C34A C35A -30(2) . . . . ?
C28A C33A C34A C35A -161.9(10) . . . . ?
N5A C33A C34A C37A 156(2) . . . . ?
C28A C33A C34A C37A 24.6(18) . . . . ?
C28 C27 C31 C32 112.5(7) . . . . ?
C26 C27 C31 C32 -69.7(8) . . . . ?
C12A C13A C16A C17A 105.5(7) . . . . ?
C14A C13A C16A C17A -73.0(8) . . . . ?
C4A C5A C8A C9A 73.9(7) . . . . ?
C6A C5A C8A C9A -102.9(7) . . . . ?
C3B C4B C5B C6B -2.5(10) . . . . ?
C25 C26 C29 C30 -80.5(7) . . . . ?
C27 C26 C29 C30 100.9(7) . . . . ?
C5B C4B C3B O2B 176.1(6) . . . . ?
C5B C4B C3B C2B -2.7(9) . . . . ?
C42A O4A C41A O3A -15(3) . . . . ?
C42A O4A C41A C36A 164.5(19) . . . . ?
C6B C1B C2B C3B -2.6(9) . . . . ?
O2B C3B C2B C1B -173.5(6) . . . . ?
C4B C3B C2B C1B 5.3(9) . . . . ?
C7A C6A C10A C11A -107.2(7) . . . . ?
C5A C6A C10A C11A 74.0(9) . . . . ?
C25A N4A C28A C27A -1.0(6) . . . . ?
C25A N4A C28A C33B 177.7(6) . . . . ?
C25A N4A C28A C33A 176.6(4) . . . . ?
N5A C33A C28A N4A 110(2) . . . . ?
C34A C33A C28A N4A -128.4(7) . . . . ?
N5A C33A C28A C27A -74(2) . . . . ?
C34A C33A C28A C27A 47.6(11) . . . . ?
C15A N2A C12A C13A 0.5(5) . . . . ?
C15A N2A C12A C7A -177.8(4) . . . . ?
C14A C13A C12A N2A -1.4(6) . . . . ?
C16A C13A C12A N2A 179.8(5) . . . . ?
C14A C13A C12A C7A 176.6(5) . . . . ?
C16A C13A C12A C7A -2.1(9) . . . . ?
N1A C7A C12A N2A -94.3(5) . . . . ?
C6A C7A C12A N2A 79.2(7) . . . . ?
N1A C7A C12A C13A 87.8(7) . . . . ?
C6A C7A C12A C13A -98.7(7) . . . . ?
N4A C28A C27A C26A 1.4(6) . . . . ?
C33B C28A C27A C26A -177.2(7) . . . . ?
C33A C28A C27A C26A -174.6(7) . . . . ?
N4A C28A C27A C31A -178.7(4) . . . . ?
C33B C28A C27A C31A 2.7(10) . . . . ?
C33A C28A C27A C31A 5.3(11) . . . . ?
C32A C31A C27A C28A 107.7(6) . . . . ?
C32A C31A C27A C26A -72.4(6) . . . . ?
C28 N4 C25 C26 -3.5(5) . . . . ?
C28 N4 C25 C44 34.1(14) . . . . ?
C28 N4 C25 C24 -178.2(4) . . . . ?
C27 C26 C25 N4 2.1(6) . . . . ?
C29 C26 C25 N4 -176.7(5) . . . . ?
C27 C26 C25 C24 175.4(6) . . . . ?
C29 C26 C25 C24 -3.4(10) . . . . ?
N3 C24 C25 N4 1.0(6) . . . . ?
C23 C24 C25 N4 179.2(5) . . . . ?
N3 C24 C25 C26 -171.8(6) . . . . ?
C23 C24 C25 C26 6.4(10) . . . . ?
N3 C24 C25 C44 138.9(17) . . . . ?
C23 C24 C25 C44 -42.8(18) . . . . ?
C33 N5 C36 C35 -1.0(6) . . . . ?
C33 N5 C36 C41 178.3(5) . . . . ?
C34 C35 C36 N5 2.2(6) . . . . ?
C39 C35 C36 N5 176.9(6) . . . . ?
C34 C35 C36 C41 -177.0(6) . . . . ?
C39 C35 C36 C41 -2.3(11) . . . . ?
O3 C41 C36 N5 17.1(9) . . . . ?
O4 C41 C36 N5 -173.9(5) . . . . ?
O5 C41 C36 N5 -45.0(11) . . . . ?
O3 C41 C36 C35 -163.8(6) . . . . ?
O4 C41 C36 C35 5.2(10) . . . . ?
O5 C41 C36 C35 134.1(10) . . . . ?
C23A C22A C21A C20A 0.2(7) . . . . ?
N3A C20A C21A C22A 0.5(7) . . . . ?
C15A C20A C21A C22A 179.0(4) . . . . ?
C15 C14 C18 C19 74.3(6) . . . . ?
C13 C14 C18 C19 -105.8(5) . . . . ?
C2A O2A C3A O1A -0.1(8) . . . . ?
C2A O2A C3A C4A 177.8(5) . . . . ?
N1A C4A C3A O1A 7.7(7) . . . . ?
C5A C4A C3A O1A -171.5(5) . . . . ?
N1A C4A C3A O2A -170.2(4) . . . . ?
C5A C4A C3A O2A 10.6(8) . . . . ?
C20A N3A C24A C23A -0.3(7) . . . . ?
C20A N3A C24A C25A 178.7(4) . . . . ?
C22A C23A C24A N3A 0.9(7) . . . . ?
C22A C23A C24A C25A -178.0(5) . . . . ?
N4A C25A C24A N3A -7.2(6) . . . . ?
C26A C25A C24A N3A 174.6(5) . . . . ?
N4A C25A C24A C23A 171.8(4) . . . . ?
C26A C25A C24A C23A -6.5(9) . . . . ?
N4A C25A C26A C27A 0.6(5) . . . . ?
C24A C25A C26A C27A 178.9(5) . . . . ?
N4A C25A C26A C29A -179.5(5) . . . . ?
C24A C25A C26A C29A -1.1(9) . . . . ?
C28A C27A C26A C25A -1.2(6) . . . . ?
C31A C27A C26A C25A 178.9(5) . . . . ?
C28A C27A C26A C29A 178.8(5) . . . . ?
C31A C27A C26A C29A -1.1(8) . . . . ?
C30A C29A C26A C25A -74.8(7) . . . . ?
C30A C29A C26A C27A 105.2(6) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
C33A N5A C36A C35A -32(4) . . . . ?
C33A N5A C36A C41A 177(3) . . . . ?
C34A C35A C36A N5A 11(3) . . . . ?
C39A C35A C36A N5A -179(2) . . . . ?
C34A C35A C36A C41A 158(2) . . . . ?
C39A C35A C36A C41A -32(4) . . . . ?
O3A C41A C36A N5A -12(5) . . . . ?
O4A C41A C36A N5A 168(3) . . . . ?
O3A C41A C36A C35A -156(2) . . . . ?
O4A C41A C36A C35A 24(4) . . . . ?
N5 C33 C34 C35 2.0(7) . . . . ?
C28 C33 C34 C35 174.7(5) . . . . ?
N5 C33 C34 C1L 141.7(11) . . . . ?
C28 C33 C34 C1L -45.6(12) . . . . ?
N5 C33 C34 C37 -170.9(7) . . . . ?
C28 C33 C34 C37 1.8(10) . . . . ?
C36 C35 C34 C33 -2.6(7) . . . . ?
C39 C35 C34 C33 -177.4(6) . . . . ?
C36 C35 C34 C1L -134.8(12) . . . . ?
C39 C35 C34 C1L 50.4(14) . . . . ?
C36 C35 C34 C37 170.6(6) . . . . ?
C39 C35 C34 C37 -4.2(11) . . . . ?
C38 C37 C34 C33 -76.3(9) . . . . ?
C38 C37 C34 C35 111.9(8) . . . . ?
C3A O2A C2A C1A 101.8(7) . . . . ?
C4B C5B C6B O1B -174.5(6) . . . . ?
C4B C5B C6B C1B 5.3(9) . . . . ?
C2B C1B C6B O1B 177.1(6) . . . . ?
C2B C1B C6B C5B -2.6(9) . . . . ?
C15A C14A C18A C19A 72.2(7) . . . . ?
C13A C14A C18A C19A -105.0(6) . . . . ?
C3D C3D C2D C1D 177.7(5) 2_666 . . . ?
C35A C34A C37A C38A -76.4(18) . . . . ?
C33A C34A C37A C38A 96.3(16) . . . . ?
C41A O4A C42A C43A -55(2) . . . . ?
C1C C1C C2C C3C -141(3) 2_657 . . . ?
C36A C35A C39A C40A -73(3) . . . . ?
C34A C35A C39A C40A 95(2) . . . . ?
C36B N5B C33B C34B -9(3) . . . . ?
C36B N5B C33B C28A -167.9(15) . . . . ?
N4A C28A C33B N5B 94.7(19) . . . . ?
C27A C28A C33B N5B -87(2) . . . . ?
N4A C28A C33B C34B -60.5(14) . . . . ?
C27A C28A C33B C34B 117.9(12) . . . . ?
N5B C33B C34B C35B 6.2(19) . . . . ?
C28A C33B C34B C35B 164.9(11) . . . . ?
N5B C33B C34B C37B 176.3(17) . . . . ?
C28A C33B C34B C37B -25(2) . . . . ?
C33B C34B C35B C36B -1.4(14) . . . . ?
C37B C34B C35B C36B -171.0(13) . . . . ?
C33B C34B C35B C39B 179.3(11) . . . . ?
C37B C34B C35B C39B 10(2) . . . . ?
C33B N5B C36B C35B 8(3) . . . . ?
C33B N5B C36B C41B 176.9(18) . . . . ?
C34B C35B C36B N5B -3.7(19) . . . . ?
C39B C35B C36B N5B 175.5(17) . . . . ?
C34B C35B C36B C41B -170.3(16) . . . . ?
C39B C35B C36B C41B 9(2) . . . . ?
C35B C34B C37B C38B 85.4(15) . . . . ?
C33B C34B C37B C38B -82.4(14) . . . . ?
C36B C35B C39B C40B 71.4(16) . . . . ?
C34B C35B C39B C40B -109.5(13) . . . . ?
N5B C36B C41B O3B 9(3) . . . . ?
C35B C36B C41B O3B 174.6(16) . . . . ?
N5B C36B C41B O4B -168.9(19) . . . . ?
C35B C36B C41B O4B -3(3) . . . . ?
O3B C41B O4B C42B 5(2) . . . . ?
C36B C41B O4B C42B -176.9(12) . . . . ?
C41B O4B C42B C43B -149.1(13) . . . . ?
N4 C25 C44 C1E -24(3) . . . . ?
C24 C25 C44 C1E -165.7(17) . . . . ?
N4 C25 C44 C1F 174(3) . . . . ?
C24 C25 C44 C1F 32(4) . . . . ?
N4 C28 C1E C44 13(3) . . . . ?
C33 C28 C1E C44 161.9(17) . . . . ?
N4 C28 C1E C1H 177(2) . . . . ?
C33 C28 C1E C1H -34(4) . . . . ?
C25 C44 C1E C28 7(3) . . . . ?
C1F C44 C1E C28 170(2) . . . . ?
C25 C44 C1E C1H -158(3) . . . . ?
C1F C44 C1E C1H 6(5) . . . . ?
C25 C44 C1F C1G 75(4) . . . . ?
C1E C44 C1F C1G -84(4) . . . . ?
C28 C1E C1H C1I -73(4) . . . . ?
C44 C1E C1H C1I 89(4) . . . . ?
C45 C45 C1J C1K 178.3(11) 2_657 . . . ?
C33 C34 C1L C46 136.9(15) . . . . ?
C35 C34 C1L C46 -91.8(19) . . . . ?

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
N4 H4 O2B 0.88 2.28 3.037(6) 143.9 . yes
N1 H1 O1A 0.88 1.96 2.817(5) 164.1 . yes
N1A H1A O1 0.88 2.00 2.861(5) 165.3 . yes
N2A H2A O1B 0.88 2.36 3.158(6) 151.4 . yes
N4A H4A O1B 0.88 2.30 3.103(6) 151.2 . yes
N5 H5 O3A^a 0.88 2.17 2.987(14) 154.7 . yes
N5 H5 O3B^b 0.88 1.95 2.809(11) 164.9 . yes
N5A^a H5A^a O3^a 0.88 2.09 2.940(16) 161.7 . yes
N5B^b H5B^b O5^b 0.88 2.11 2.76(2) 130.9 . yes

_refine_diff_density_max         1.672
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.123

