# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_ad180823_0m
_database_code_depnum_ccdc_archive 'CCDC 2340636'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Department of Chemistry, Ramakrishna Mission Residential College, Narendrapur
India
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_mo_ad180823_0m      
;
PROBLEM: D-H Bond Without Acceptor O5 --H5C. Please Check
RESPONSE: Hydrogen atom of water is forming H-bond in a
specific direction into the cavity
;
# end Validation Reply Form
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C54 H65 N5 O4, H2 O'
_chemical_formula_sum            'C55 H68 Cl3 N5 O5'
_chemical_formula_weight         985.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.252(3)
_cell_length_b                   13.066(4)
_cell_length_c                   17.157(5)
_cell_angle_alpha                103.800(9)
_cell_angle_beta                 93.677(8)
_cell_angle_gamma                104.184(8)
_cell_volume                     2564.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    160.03
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.1086 after correction.
The Ratio of minimum to maximum transmission is 0.8665.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26193
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      160.03
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6331
_reflns_number_total             9165
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.025
_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)+(0.1124P)²+0.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2195
_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,H) groups
2.a Free rotating group:
 O5(H5C,H5D)
2.b Ternary CH refined with riding coordinates:
 C55(H55)
2.c Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C3(H3A,H3B), C41(H41A,H41B), C7(H7A,H7B), C47(H47A,H47B),
 C5(H5A,H5B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N5(H5), N3(H3), N4(H4), C30(H30), C22(H22), C9(H9), C17(H17),
 C20(H20), C28(H28), C1(H1A), C19(H19), C49(H49), C45(H45), C51(H51), C46(H46)
2.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C13(H13A,H13B,H13C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C), C44(H44A,
 H44B,H44C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C)
;
_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
Cl3 Cl 0.78165(9) 0.69555(9) 0.55416(7) 0.0615(3) Uani 1 1 d . . . . .
Cl2 Cl 0.95791(8) 0.66791(11) 0.45433(6) 0.0640(4) Uani 1 1 d . . . . .
Cl4 Cl 0.82438(10) 0.48418(10) 0.50298(8) 0.0688(4) Uani 1 1 d . . . . .
O4 O 0.74934(17) 0.94093(19) 0.52308(12) 0.0325(5) Uani 1 1 d . . . . .
O1 O 0.39535(18) 0.8275(2) 0.43501(13) 0.0371(6) Uani 1 1 d . . . . .
O2 O 0.20604(17) 0.77246(19) 0.43718(12) 0.0333(5) Uani 1 1 d . . . . .
O5 O 0.46505(19) 0.75371(19) 0.28126(15) 0.0378(6) Uani 1 1 d G . . . .
H5C H 0.505464 0.806481 0.264012 0.057 Uiso 1 1 d G U . . .
H5D H 0.445690 0.786550 0.326467 0.057 Uiso 1 1 d G U . . .
O3 O 0.91153(18) 1.0151(2) 0.60882(14) 0.0434(7) Uani 1 1 d . . . . .
N2 N 0.6233(2) 0.6098(2) 0.28054(15) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.577452 0.652678 0.285346 0.031 Uiso 1 1 calc R U . . .
N1 N 0.5399(2) 0.8982(2) 0.58577(15) 0.0284(6) Uani 1 1 d . . . . .
H1 H 0.555165 0.894203 0.535879 0.034 Uiso 1 1 calc R U . . .
N5 N 0.6278(2) 0.7027(2) 0.11750(15) 0.0294(6) Uani 1 1 d . . . . .
H5 H 0.630218 0.634441 0.099530 0.035 Uiso 1 1 calc R U . . .
N3 N 0.3498(2) 0.5074(2) 0.24154(15) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.387721 0.576493 0.250281 0.031 Uiso 1 1 calc R U . . .
N4 N 0.3443(2) 0.6184(2) 0.08893(15) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.386162 0.657957 0.134817 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3871(2) 0.4314(3) 0.27202(18) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.7385(2) 0.9709(3) 0.66345(19) 0.0279(7) Uani 1 1 d . . . . .
C21 C 0.3250(2) 0.8272(3) 0.56080(18) 0.0268(7) Uani 1 1 d . . . . .
C29 C 0.3143(2) 0.8099(3) 0.47226(19) 0.0277(7) Uani 1 1 d . . . . .
C52 C 0.1880(3) 0.6377(3) 0.21548(18) 0.0293(7) Uani 1 1 d . . . . .
H52A H 0.262303 0.689180 0.215634 0.035 Uiso 1 1 calc R U . . .
H52B H 0.128766 0.666489 0.193270 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2449(2) 0.4599(3) 0.19541(17) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.5625(2) 0.9299(3) 0.72291(19) 0.0275(7) Uani 1 1 d . . . . .
C15 C 0.4327(2) 0.8694(2) 0.60826(18) 0.0244(7) Uani 1 1 d . . . . .
C30 C 0.2313(2) 0.8020(3) 0.60165(18) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.158238 0.773543 0.570795 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7289(2) 0.6337(3) 0.25447(18) 0.0265(7) Uani 1 1 d . . . . .
C8 C 0.6191(2) 0.9344(2) 0.65392(18) 0.0261(7) Uani 1 1 d . . . . .
C22 C 0.3457(2) 0.8589(3) 0.73089(19) 0.0288(7) Uani 1 1 d . . . . .
H22 H 0.353227 0.869100 0.787880 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6000(2) 0.5100(3) 0.29785(18) 0.0258(7) Uani 1 1 d . . . . .
C16 C 0.4420(2) 0.8870(3) 0.69287(19) 0.0266(7) Uani 1 1 d . . . . .
C31 C 0.2388(2) 0.8161(3) 0.68548(19) 0.0276(7) Uani 1 1 d . . . . .
C53 C 0.1840(2) 0.5261(3) 0.15647(18) 0.0284(7) Uani 1 1 d . . . . .
C48 C 0.2377(3) 0.5477(3) 0.08286(19) 0.0306(7) Uani 1 1 d . . . . .
C9 C 0.7953(3) 1.0029(3) 0.74253(19) 0.0307(7) Uani 1 1 d . . . . .
H9 H 0.875672 1.029486 0.749748 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7414(3) 0.9983(3) 0.81132(19) 0.0298(7) Uani 1 1 d . . . . .
C10 C 0.7774(2) 0.7428(3) 0.23724(18) 0.0295(7) Uani 1 1 d . . . . .
C33 C 0.4933(2) 0.4654(3) 0.33297(19) 0.0280(7) Uani 1 1 d . . . . .
C17 C 0.6232(3) 0.9604(3) 0.7999(2) 0.0314(7) Uani 1 1 d . . . . .
H17 H 0.583644 0.955408 0.845313 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7723(3) 0.5469(3) 0.25505(19) 0.0312(8) Uani 1 1 d . . . . .
H20 H 0.844142 0.540244 0.240349 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6914(3) 0.4684(3) 0.28143(19) 0.0318(7) Uani 1 1 d . . . . .
H28 H 0.698982 0.399705 0.286753 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6898(2) 0.7744(3) 0.18794(18) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.5058(3) 0.3656(3) 0.3615(2) 0.0386(8) Uani 1 1 d . . . . .
H38A H 0.573978 0.386870 0.401134 0.058 Uiso 1 1 calc R U . . .
H38B H 0.512654 0.308130 0.314981 0.058 Uiso 1 1 calc R U . . .
H38C H 0.438924 0.338060 0.386500 0.058 Uiso 1 1 calc R U . . .
C1 C 0.5819(3) 0.8577(3) 0.1273(2) 0.0390(8) Uani 1 1 d . . . . .
H1A H 0.547945 0.912072 0.117105 0.047 Uiso 1 1 calc R U . . .
C54 C 0.0589(3) 0.4607(3) 0.1292(2) 0.0401(9) Uani 1 1 d . . . . .
H54A H 0.022789 0.447165 0.176467 0.060 Uiso 1 1 calc R U . . .
H54B H 0.055243 0.390669 0.090876 0.060 Uiso 1 1 calc R U . . .
H54C H 0.019155 0.502597 0.102967 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6615(3) 0.8708(3) 0.1942(2) 0.0388(8) Uani 1 1 d . . . . .
H19 H 0.690800 0.935842 0.236638 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4806(3) 0.5543(3) 0.40726(19) 0.0344(8) Uani 1 1 d . . . . .
H39A H 0.412325 0.525829 0.430647 0.052 Uiso 1 1 calc R U . . .
H39B H 0.473905 0.619207 0.390151 0.052 Uiso 1 1 calc R U . . .
H39C H 0.547391 0.574197 0.447894 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8112(3) 1.0362(3) 0.8956(2) 0.0366(8) Uani 1 1 d . . . . .
C32 C 0.4852(3) 0.6937(3) 0.0002(2) 0.0347(8) Uani 1 1 d . . . . .
C42 C 0.0638(3) 0.6652(3) 0.6836(2) 0.0388(8) Uani 1 1 d . . . . .
H42A H -0.008504 0.647521 0.705414 0.058 Uiso 1 1 calc R U . . .
H42B H 0.109250 0.616790 0.694419 0.058 Uiso 1 1 calc R U . . .
H42C H 0.049066 0.655122 0.625114 0.058 Uiso 1 1 calc R U . . .
C49 C 0.2027(3) 0.5026(3) 0.0021(2) 0.0383(8) Uani 1 1 d . . . . .
H49 H 0.132503 0.450455 -0.021099 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8781(3) 0.7354(3) 0.1887(2) 0.0390(9) Uani 1 1 d . . . . .
H13A H 0.851700 0.678330 0.137719 0.059 Uiso 1 1 calc R U . . .
H13B H 0.936587 0.717336 0.220428 0.059 Uiso 1 1 calc R U . . .
H13C H 0.909899 0.805877 0.177136 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8185(3) 0.9371(3) 0.45617(19) 0.0354(8) Uani 1 1 d . . . . .
H3A H 0.889475 0.919032 0.471265 0.042 Uiso 1 1 calc R U . . .
H3B H 0.838785 1.009169 0.443826 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0535(3) 0.8591(3) 0.7099(3) 0.0477(10) Uani 1 1 d . . . . .
H43A H 0.043906 0.856122 0.652157 0.072 Uiso 1 1 calc R U . . .
H43B H 0.089622 0.934585 0.741218 0.072 Uiso 1 1 calc R U . . .
H43C H -0.020932 0.833692 0.726977 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2892(3) 0.5470(3) -0.0417(2) 0.0409(9) Uani 1 1 d . . . . .
H45 H 0.286950 0.529947 -0.098897 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5467(3) 0.6251(4) -0.0591(2) 0.0485(10) Uani 1 1 d . . . . .
H35A H 0.496725 0.589221 -0.110319 0.073 Uiso 1 1 calc R U . . .
H35B H 0.565883 0.569548 -0.035398 0.073 Uiso 1 1 calc R U . . .
H35C H 0.616346 0.673221 -0.069116 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1539(3) 0.7993(4) 0.8151(2) 0.0533(11) Uani 1 1 d . . . . .
H44A H 0.082324 0.781657 0.837733 0.080 Uiso 1 1 calc R U . . .
H44B H 0.196130 0.875257 0.841326 0.080 Uiso 1 1 calc R U . . .
H44C H 0.199361 0.750252 0.824614 0.080 Uiso 1 1 calc R U . . .
C36 C 0.4526(3) 0.7787(4) -0.0396(3) 0.0529(11) Uani 1 1 d . . . . .
H36A H 0.521311 0.825499 -0.052006 0.079 Uiso 1 1 calc R U . . .
H36B H 0.415133 0.823902 -0.002194 0.079 Uiso 1 1 calc R U . . .
H36C H 0.400812 0.740581 -0.089659 0.079 Uiso 1 1 calc R U . . .
C55 C 0.8234(3) 0.6046(3) 0.4762(2) 0.0423(9) Uani 1 1 d . . . . .
H55 H 0.767258 0.585972 0.426640 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9220(3) 1.0009(4) 0.8932(2) 0.0597(12) Uani 1 1 d . . . . .
H23A H 0.904077 0.920907 0.875427 0.089 Uiso 1 1 calc R U . . .
H23B H 0.965496 1.026853 0.947364 0.089 Uiso 1 1 calc R U . . .
H23C H 0.966995 1.032413 0.855251 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7462(4) 0.9886(4) 0.9575(2) 0.0613(12) Uani 1 1 d . . . . .
H24A H 0.679833 1.017258 0.965599 0.092 Uiso 1 1 calc R U . . .
H24B H 0.795850 1.009285 1.009053 0.092 Uiso 1 1 calc R U . . .
H24C H 0.721325 0.908673 0.937703 0.092 Uiso 1 1 calc R U . . .
C41 C 0.1840(3) 0.7571(3) 0.35033(18) 0.0314(8) Uani 1 1 d . . . . .
H41A H 0.247266 0.806113 0.332784 0.038 Uiso 1 1 calc R U . . .
H41B H 0.113589 0.777543 0.337773 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8093(3) 0.9791(3) 0.59763(19) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.8264(3) 0.8336(3) 0.31721(19) 0.0331(8) Uani 1 1 d . . . . .
H7A H 0.894365 0.817942 0.340859 0.040 Uiso 1 1 calc R U . . .
H7B H 0.852744 0.903832 0.302770 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5615(3) 0.7525(3) 0.0789(2) 0.0310(7) Uani 1 1 d . . . . .
C51 C 0.2167(3) 0.3519(3) 0.1956(2) 0.0342(8) Uani 1 1 d . . . . .
H51 H 0.149356 0.298189 0.168392 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1716(3) 0.6395(3) 0.30343(19) 0.0334(8) Uani 1 1 d . . . . .
H47A H 0.095322 0.593210 0.305790 0.040 Uiso 1 1 calc R U . . .
H47B H 0.229143 0.610359 0.327394 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3757(3) 0.6183(3) 0.01359(18) 0.0317(8) Uani 1 1 d . . . . .
C5 C 0.7503(3) 0.8511(3) 0.38371(19) 0.0347(8) Uani 1 1 d . . . . .
H5A H 0.685179 0.874627 0.363963 0.042 Uiso 1 1 calc R U . . .
H5B H 0.720285 0.781798 0.398593 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3058(3) 0.3339(3) 0.2437(2) 0.0331(8) Uani 1 1 d . . . . .
H46 H 0.308278 0.266242 0.254216 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1289(3) 0.7849(3) 0.7245(2) 0.0327(8) Uani 1 1 d . . . . .
C25 C 0.8433(4) 1.1617(3) 0.9227(3) 0.0603(12) Uani 1 1 d . . . . .
H25A H 0.882778 1.191260 0.881692 0.090 Uiso 1 1 calc R U . . .
H25B H 0.893188 1.187457 0.974356 0.090 Uiso 1 1 calc R U . . .
H25C H 0.774288 1.186440 0.929307 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C55 1.757(4) . ?
Cl2 C55 1.761(4) . ?
Cl4 C55 1.744(4) . ?
O4 C3 1.468(4) . ?
O4 C4 1.349(4) . ?
O1 C29 1.219(4) . ?
O2 C29 1.342(4) . ?
O2 C41 1.453(4) . ?
O5 H5C 0.8700 . ?
O5 H5D 0.8699 . ?
O3 C4 1.210(4) . ?
N2 H2 0.8800 . ?
N2 C14 1.384(4) . ?
N2 C27 1.372(4) . ?
N1 H1 0.8800 . ?
N1 C15 1.382(4) . ?
N1 C8 1.378(4) . ?
N5 H5 0.8800 . ?
N5 C12 1.381(4) . ?
N5 C26 1.384(4) . ?
N3 H3 0.8800 . ?
N3 C40 1.380(4) . ?
N3 C50 1.381(4) . ?
N4 H4 0.8800 . ?
N4 C48 1.383(4) . ?
N4 C37 1.372(4) . ?
C40 C33 1.518(4) . ?
C40 C46 1.369(4) . ?
C6 C8 1.408(4) . ?
C6 C9 1.402(4) . ?
C6 C4 1.476(4) . ?
C21 C29 1.474(4) . ?
C21 C15 1.414(4) . ?
C21 C30 1.394(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.552(4) . ?
C52 C47 1.530(4) . ?
C50 C53 1.510(4) . ?
C50 C51 1.369(5) . ?
C2 C8 1.416(4) . ?
C2 C16 1.455(4) . ?
C2 C17 1.391(4) . ?
C15 C16 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(4) . ?
C14 C10 1.510(5) . ?
C14 C20 1.366(4) . ?
C22 H22 0.9500 . ?
C22 C16 1.397(4) . ?
C22 C31 1.392(4) . ?
C27 C33 1.519(4) . ?
C27 C28 1.376(4) . ?
C31 C34 1.550(4) . ?
C53 C48 1.515(4) . ?
C53 C54 1.541(4) . ?
C48 C49 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C11 1.395(5) . ?
C11 C17 1.396(4) . ?
C11 C18 1.537(4) . ?
C10 C12 1.518(4) . ?
C10 C13 1.541(4) . ?
C10 C7 1.556(4) . ?
C33 C38 1.535(5) . ?
C33 C39 1.552(4) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C28 1.422(5) . ?
C28 H28 0.9500 . ?
C12 C19 1.369(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1 H1A 0.9500 . ?
C1 C19 1.407(5) . ?
C1 C26 1.379(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 C23 1.537(5) . ?
C18 C24 1.526(5) . ?
C18 C25 1.535(5) . ?
C32 C35 1.549(5) . ?
C32 C36 1.550(5) . ?
C32 C26 1.510(5) . ?
C32 C37 1.524(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C34 1.539(5) . ?
C49 H49 0.9500 . ?
C49 C45 1.425(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.499(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C34 1.543(5) . ?
C45 H45 0.9500 . ?
C45 C37 1.363(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C34 1.523(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C55 H55 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C47 1.520(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.530(4) . ?
C51 H51 0.9500 . ?
C51 C46 1.425(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C46 H46 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C4 O4 C3 114.7(2) . . ?
C29 O2 C41 118.0(2) . . ?
H5C O5 H5D 104.5 . . ?
C14 N2 H2 124.7 . . ?
C27 N2 H2 124.7 . . ?
C27 N2 C14 110.6(2) . . ?
C15 N1 H1 125.4 . . ?
C8 N1 H1 125.4 . . ?
C8 N1 C15 109.1(2) . . ?
C12 N5 H5 124.5 . . ?
C12 N5 C26 111.1(3) . . ?
C26 N5 H5 124.5 . . ?
C40 N3 H3 124.7 . . ?
C40 N3 C50 110.6(3) . . ?
C50 N3 H3 124.7 . . ?
C48 N4 H4 124.7 . . ?
C37 N4 H4 124.7 . . ?
C37 N4 C48 110.7(3) . . ?
N3 C40 C33 121.2(3) . . ?
C46 C40 N3 106.9(3) . . ?
C46 C40 C33 131.5(3) . . ?
C8 C6 C4 125.8(3) . . ?
C9 C6 C8 117.2(3) . . ?
C9 C6 C4 117.0(3) . . ?
C15 C21 C29 120.7(3) . . ?
C30 C21 C29 122.4(3) . . ?
C30 C21 C15 116.9(3) . . ?
O1 C29 O2 123.7(3) . . ?
O1 C29 C21 123.5(3) . . ?
O2 C29 C21 112.7(3) . . ?
H52A C52 H52B 107.2 . . ?
C53 C52 H52A 107.9 . . ?
C53 C52 H52B 107.9 . . ?
C47 C52 H52A 107.9 . . ?
C47 C52 H52B 107.9 . . ?
C47 C52 C53 117.6(3) . . ?
N3 C50 C53 121.3(3) . . ?
C51 C50 N3 106.5(3) . . ?
C51 C50 C53 132.3(3) . . ?
C8 C2 C16 106.1(3) . . ?
C17 C2 C8 120.9(3) . . ?
C17 C2 C16 133.0(3) . . ?
N1 C15 C21 130.5(3) . . ?
N1 C15 C16 109.1(2) . . ?
C16 C15 C21 120.4(3) . . ?
C21 C30 H30 118.1 . . ?
C21 C30 C31 123.8(3) . . ?
C31 C30 H30 118.1 . . ?
N2 C14 C10 120.6(3) . . ?
C20 C14 N2 106.6(3) . . ?
C20 C14 C10 132.7(3) . . ?
N1 C8 C6 131.4(3) . . ?
N1 C8 C2 109.1(3) . . ?
C6 C8 C2 119.6(3) . . ?
C16 C22 H22 119.9 . . ?
C31 C22 H22 119.9 . . ?
C31 C22 C16 120.2(3) . . ?
N2 C27 C33 122.5(3) . . ?
N2 C27 C28 106.9(3) . . ?
C28 C27 C33 130.5(3) . . ?
C15 C16 C2 106.6(3) . . ?
C22 C16 C2 132.8(3) . . ?
C22 C16 C15 120.6(3) . . ?
C30 C31 C34 119.4(3) . . ?
C22 C31 C30 118.2(3) . . ?
C22 C31 C34 122.4(3) . . ?
C50 C53 C52 112.0(2) . . ?
C50 C53 C48 110.0(2) . . ?
C50 C53 C54 109.0(3) . . ?
C48 C53 C52 108.4(3) . . ?
C48 C53 C54 108.7(3) . . ?
C54 C53 C52 108.7(3) . . ?
N4 C48 C53 122.4(3) . . ?
C49 C48 N4 106.1(3) . . ?
C49 C48 C53 131.4(3) . . ?
C6 C9 H9 117.9 . . ?
C11 C9 C6 124.3(3) . . ?
C11 C9 H9 117.9 . . ?
C9 C11 C17 117.2(3) . . ?
C9 C11 C18 120.4(3) . . ?
C17 C11 C18 122.3(3) . . ?
C14 C10 C12 111.6(2) . . ?
C14 C10 C13 108.9(3) . . ?
C14 C10 C7 110.9(3) . . ?
C12 C10 C13 108.4(3) . . ?
C12 C10 C7 110.6(3) . . ?
C13 C10 C7 106.2(2) . . ?
C40 C33 C27 112.5(3) . . ?
C40 C33 C38 108.9(3) . . ?
C40 C33 C39 109.1(2) . . ?
C27 C33 C38 108.7(3) . . ?
C27 C33 C39 109.0(3) . . ?
C38 C33 C39 108.5(3) . . ?
C2 C17 C11 120.8(3) . . ?
C2 C17 H17 119.6 . . ?
C11 C17 H17 119.6 . . ?
C14 C20 H20 125.9 . . ?
C14 C20 C28 108.3(3) . . ?
C28 C20 H20 125.9 . . ?
C27 C28 C20 107.6(3) . . ?
C27 C28 H28 126.2 . . ?
C20 C28 H28 126.2 . . ?
N5 C12 C10 121.2(3) . . ?
C19 C12 N5 106.2(3) . . ?
C19 C12 C10 132.4(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C1 H1A 125.8 . . ?
C26 C1 H1A 125.8 . . ?
C26 C1 C19 108.4(3) . . ?
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 . . ?
C12 C19 C1 108.7(3) . . ?
C12 C19 H19 125.7 . . ?
C1 C19 H19 125.7 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C18 C23 110.9(3) . . ?
C24 C18 C11 112.0(3) . . ?
C24 C18 C23 107.5(3) . . ?
C24 C18 C25 110.2(3) . . ?
C25 C18 C11 108.4(3) . . ?
C25 C18 C23 107.6(3) . . ?
C35 C32 C36 108.5(3) . . ?
C26 C32 C35 110.6(3) . . ?
C26 C32 C36 109.4(3) . . ?
C26 C32 C37 111.5(3) . . ?
C37 C32 C35 108.9(3) . . ?
C37 C32 C36 107.8(3) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
C48 C49 H49 125.7 . . ?
C48 C49 C45 108.5(3) . . ?
C45 C49 H49 125.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C3 H3A 110.1 . . ?
O4 C3 H3B 110.1 . . ?
O4 C3 C5 108.0(2) . . ?
H3A C3 H3B 108.4 . . ?
C5 C3 H3A 110.1 . . ?
C5 C3 H3B 110.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
C49 C45 H45 126.3 . . ?
C37 C45 C49 107.4(3) . . ?
C37 C45 H45 126.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 C55 Cl2 109.8(2) . . ?
Cl3 C55 H55 108.5 . . ?
Cl2 C55 H55 108.5 . . ?
Cl4 C55 Cl3 110.6(2) . . ?
Cl4 C55 Cl2 111.0(2) . . ?
Cl4 C55 H55 108.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C41 H41A 109.2 . . ?
O2 C41 H41B 109.2 . . ?
O2 C41 C47 112.0(3) . . ?
H41A C41 H41B 107.9 . . ?
C47 C41 H41A 109.2 . . ?
C47 C41 H41B 109.2 . . ?
O4 C4 C6 113.5(3) . . ?
O3 C4 O4 122.8(3) . . ?
O3 C4 C6 123.7(3) . . ?
C10 C7 H7A 107.6 . . ?
C10 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C5 C7 C10 119.0(3) . . ?
C5 C7 H7A 107.6 . . ?
C5 C7 H7B 107.6 . . ?
N5 C26 C32 122.7(3) . . ?
C1 C26 N5 105.7(3) . . ?
C1 C26 C32 131.5(3) . . ?
C50 C51 H51 125.9 . . ?
C50 C51 C46 108.3(3) . . ?
C46 C51 H51 125.9 . . ?
C52 C47 H47A 110.0 . . ?
C52 C47 H47B 110.0 . . ?
C41 C47 C52 108.4(3) . . ?
C41 C47 H47A 110.0 . . ?
C41 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
N4 C37 C32 123.1(3) . . ?
C45 C37 N4 107.3(3) . . ?
C45 C37 C32 129.5(3) . . ?
C3 C5 C7 109.0(3) . . ?
C3 C5 H5A 109.9 . . ?
C3 C5 H5B 109.9 . . ?
C7 C5 H5A 109.9 . . ?
C7 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C40 C46 C51 107.7(3) . . ?
C40 C46 H46 126.1 . . ?
C51 C46 H46 126.1 . . ?
C42 C34 C31 109.7(3) . . ?
C42 C34 C43 108.5(3) . . ?
C43 C34 C31 108.2(3) . . ?
C44 C34 C31 112.1(3) . . ?
C44 C34 C42 109.2(3) . . ?
C44 C34 C43 109.2(3) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O4 C3 C5 C7 -171.6(3) . . . . ?
O2 C41 C47 C52 -161.6(2) . . . . ?
N2 C14 C10 C12 -45.5(4) . . . . ?
N2 C14 C10 C13 -165.1(3) . . . . ?
N2 C14 C10 C7 78.3(3) . . . . ?
N2 C14 C20 C28 0.4(3) . . . . ?
N2 C27 C33 C40 71.2(4) . . . . ?
N2 C27 C33 C38 -168.1(3) . . . . ?
N2 C27 C33 C39 -50.0(4) . . . . ?
N2 C27 C28 C20 1.1(3) . . . . ?
N1 C15 C16 C2 0.5(3) . . . . ?
N1 C15 C16 C22 -176.8(3) . . . . ?
N5 C12 C19 C1 0.1(4) . . . . ?
N3 C40 C33 C27 -64.9(4) . . . . ?
N3 C40 C33 C38 174.5(3) . . . . ?
N3 C40 C33 C39 56.1(4) . . . . ?
N3 C40 C46 C51 -0.6(4) . . . . ?
N3 C50 C53 C52 -44.7(4) . . . . ?
N3 C50 C53 C48 75.9(3) . . . . ?
N3 C50 C53 C54 -165.0(3) . . . . ?
N3 C50 C51 C46 0.7(4) . . . . ?
N4 C48 C49 C45 -0.3(4) . . . . ?
C40 N3 C50 C53 178.7(3) . . . . ?
C40 N3 C50 C51 -1.2(3) . . . . ?
C6 C9 C11 C17 -0.8(5) . . . . ?
C6 C9 C11 C18 -179.5(3) . . . . ?
C21 C15 C16 C2 179.9(3) . . . . ?
C21 C15 C16 C22 2.6(5) . . . . ?
C21 C30 C31 C22 0.7(5) . . . . ?
C21 C30 C31 C34 -179.8(3) . . . . ?
C29 O2 C41 C47 96.0(3) . . . . ?
C29 C21 C15 N1 -1.6(5) . . . . ?
C29 C21 C15 C16 179.2(3) . . . . ?
C29 C21 C30 C31 179.1(3) . . . . ?
C52 C53 C48 N4 52.2(4) . . . . ?
C52 C53 C48 C49 -132.8(4) . . . . ?
C50 N3 C40 C33 -172.5(3) . . . . ?
C50 N3 C40 C46 1.1(3) . . . . ?
C50 C53 C48 N4 -70.6(4) . . . . ?
C50 C53 C48 C49 104.4(4) . . . . ?
C50 C51 C46 C40 -0.1(4) . . . . ?
C15 N1 C8 C6 178.9(3) . . . . ?
C15 N1 C8 C2 -0.5(3) . . . . ?
C15 C21 C29 O1 2.0(5) . . . . ?
C15 C21 C29 O2 -178.2(3) . . . . ?
C15 C21 C30 C31 0.0(5) . . . . ?
C30 C21 C29 O1 -177.2(3) . . . . ?
C30 C21 C29 O2 2.7(4) . . . . ?
C30 C21 C15 N1 177.6(3) . . . . ?
C30 C21 C15 C16 -1.6(4) . . . . ?
C30 C31 C34 C42 55.2(4) . . . . ?
C30 C31 C34 C43 -63.0(4) . . . . ?
C30 C31 C34 C44 176.6(3) . . . . ?
C14 N2 C27 C33 176.0(3) . . . . ?
C14 N2 C27 C28 -0.9(3) . . . . ?
C14 C10 C12 N5 -50.8(4) . . . . ?
C14 C10 C12 C19 136.2(4) . . . . ?
C14 C10 C7 C5 -54.2(4) . . . . ?
C14 C20 C28 C27 -1.0(4) . . . . ?
C8 N1 C15 C21 -179.3(3) . . . . ?
C8 N1 C15 C16 0.0(3) . . . . ?
C8 C6 C9 C11 1.6(5) . . . . ?
C8 C6 C4 O4 -4.0(5) . . . . ?
C8 C6 C4 O3 176.9(3) . . . . ?
C8 C2 C16 C15 -0.8(3) . . . . ?
C8 C2 C16 C22 176.0(3) . . . . ?
C8 C2 C17 C11 1.3(5) . . . . ?
C22 C31 C34 C42 -125.4(3) . . . . ?
C22 C31 C34 C43 116.5(3) . . . . ?
C22 C31 C34 C44 -4.0(5) . . . . ?
C27 N2 C14 C10 -175.7(3) . . . . ?
C27 N2 C14 C20 0.3(3) . . . . ?
C16 C2 C8 N1 0.8(3) . . . . ?
C16 C2 C8 C6 -178.7(3) . . . . ?
C16 C2 C17 C11 178.9(3) . . . . ?
C16 C22 C31 C30 0.2(5) . . . . ?
C16 C22 C31 C34 -179.2(3) . . . . ?
C31 C22 C16 C2 -178.3(3) . . . . ?
C31 C22 C16 C15 -1.9(5) . . . . ?
C53 C52 C47 C41 177.5(2) . . . . ?
C53 C50 C51 C46 -179.1(3) . . . . ?
C53 C48 C49 C45 -175.9(3) . . . . ?
C48 N4 C37 C32 175.7(3) . . . . ?
C48 N4 C37 C45 -0.2(4) . . . . ?
C48 C49 C45 C37 0.2(4) . . . . ?
C9 C6 C8 N1 179.8(3) . . . . ?
C9 C6 C8 C2 -0.9(4) . . . . ?
C9 C6 C4 O4 176.4(3) . . . . ?
C9 C6 C4 O3 -2.7(5) . . . . ?
C9 C11 C17 C2 -0.7(5) . . . . ?
C9 C11 C18 C23 -39.4(5) . . . . ?
C9 C11 C18 C24 -159.5(3) . . . . ?
C9 C11 C18 C25 78.6(4) . . . . ?
C10 C14 C20 C28 175.8(3) . . . . ?
C10 C12 C19 C1 173.8(3) . . . . ?
C10 C7 C5 C3 176.2(3) . . . . ?
C33 C40 C46 C51 172.1(3) . . . . ?
C33 C27 C28 C20 -175.4(3) . . . . ?
C17 C2 C8 N1 178.9(3) . . . . ?
C17 C2 C8 C6 -0.5(5) . . . . ?
C17 C2 C16 C15 -178.6(3) . . . . ?
C17 C2 C16 C22 -1.8(6) . . . . ?
C17 C11 C18 C23 141.9(4) . . . . ?
C17 C11 C18 C24 21.8(5) . . . . ?
C17 C11 C18 C25 -100.1(4) . . . . ?
C20 C14 C10 C12 139.6(3) . . . . ?
C20 C14 C10 C13 20.0(5) . . . . ?
C20 C14 C10 C7 -96.5(4) . . . . ?
C28 C27 C33 C40 -112.7(4) . . . . ?
C28 C27 C33 C38 8.0(5) . . . . ?
C28 C27 C33 C39 126.1(4) . . . . ?
C12 N5 C26 C1 -0.7(4) . . . . ?
C12 N5 C26 C32 179.7(3) . . . . ?
C12 C10 C7 C5 70.2(4) . . . . ?
C54 C53 C48 N4 170.1(3) . . . . ?
C54 C53 C48 C49 -14.9(5) . . . . ?
C19 C1 C26 N5 0.7(4) . . . . ?
C19 C1 C26 C32 -179.8(3) . . . . ?
C18 C11 C17 C2 178.0(3) . . . . ?
C49 C45 C37 N4 0.0(4) . . . . ?
C49 C45 C37 C32 -175.5(3) . . . . ?
C13 C10 C12 N5 69.2(4) . . . . ?
C13 C10 C12 C19 -103.8(4) . . . . ?
C13 C10 C7 C5 -172.4(3) . . . . ?
C3 O4 C4 O3 5.3(5) . . . . ?
C3 O4 C4 C6 -173.8(3) . . . . ?
C35 C32 C26 N5 -43.2(4) . . . . ?
C35 C32 C26 C1 137.4(4) . . . . ?
C35 C32 C37 N4 132.0(3) . . . . ?
C35 C32 C37 C45 -53.2(5) . . . . ?
C36 C32 C26 N5 -162.7(3) . . . . ?
C36 C32 C26 C1 17.9(5) . . . . ?
C36 C32 C37 N4 -110.5(4) . . . . ?
C36 C32 C37 C45 64.4(5) . . . . ?
C41 O2 C29 O1 -3.0(5) . . . . ?
C41 O2 C29 C21 177.1(3) . . . . ?
C4 O4 C3 C5 154.8(3) . . . . ?
C4 C6 C8 N1 0.2(6) . . . . ?
C4 C6 C8 C2 179.4(3) . . . . ?
C4 C6 C9 C11 -178.7(3) . . . . ?
C7 C10 C12 N5 -174.7(3) . . . . ?
C7 C10 C12 C19 12.2(5) . . . . ?
C26 N5 C12 C10 -174.2(3) . . . . ?
C26 N5 C12 C19 0.4(4) . . . . ?
C26 C1 C19 C12 -0.5(4) . . . . ?
C26 C32 C37 N4 9.6(4) . . . . ?
C26 C32 C37 C45 -175.5(4) . . . . ?
C51 C50 C53 C52 135.1(3) . . . . ?
C51 C50 C53 C48 -104.3(4) . . . . ?
C51 C50 C53 C54 14.8(5) . . . . ?
C47 C52 C53 C50 -40.8(4) . . . . ?
C47 C52 C53 C48 -162.3(3) . . . . ?
C47 C52 C53 C54 79.7(3) . . . . ?
C37 N4 C48 C53 176.4(3) . . . . ?
C37 N4 C48 C49 0.3(4) . . . . ?
C37 C32 C26 N5 78.1(4) . . . . ?
C37 C32 C26 C1 -101.3(4) . . . . ?
C46 C40 C33 C27 123.2(4) . . . . ?
C46 C40 C33 C38 2.6(5) . . . . ?
C46 C40 C33 C39 -115.7(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_momoc_c
_database_code_depnum_ccdc_archive 'CCDC 2340640'
loop_
_audit_author_name
_audit_author_address
'Indrajit Saha'
;Department of Chemistry, Ramakrishna Mission Residential College, Narendrapur
India
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_momoc_c             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_RINTA01_momoc_c             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_DIFMN03_momoc_c             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_DIFMX02_momoc_c             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT020_momoc_c             
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.208 Report
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT026_momoc_c             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 39% Check
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT097_momoc_c             
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.88 eA-3
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT098_momoc_c             
;
PROBLEM: Large Reported Min. (Negative) Residual Density -0.95 eA-3
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT082_momoc_c             
;
PROBLEM: High R1 Value .................................. 0.12 Report
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
_vrf_PLAT084_momoc_c             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.35 Report
RESPONSE: Over all data quality is poor. However these was the best of those 
that were tested.
;
# end Validation Reply Form
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C54 H65 N5 O4'
_chemical_formula_sum            'C54 H65 N5 O4'
_chemical_formula_weight         848.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.9398(15)
_cell_length_b                   11.4985(4)
_cell_length_c                   25.6469(11)
_cell_angle_alpha                90
_cell_angle_beta                 124.788(3)
_cell_angle_gamma                90
_cell_volume                     9430.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0881 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9414.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3648
_exptl_crystal_preparation       'Layering technique'
_exptl_crystal_recrystallization_method 'Layering technique'
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2085
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            91860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4203
_reflns_number_total             10777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1171
_refine_ls_restrained_S_all      1.093
_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)+(0.1475P)²+18.1130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3499
_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
 C54-C53
 1.236 with sigma of 0.02
 O3-C55 = O2-C54
 1.493 with sigma of 0.02
 C18-C20 \\sim C18-C20A
 with sigma of 0.02
 C18-C21 \\sim C18-C21A
 with sigma of 0.02
 C18-C19 \\sim C18-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C2 \\sim C18 \\sim C55 \\sim C40 \\sim O3 \\sim C30 \\sim N5 \\sim O1
\\sim C17 \\sim C29 \\sim N3 \\sim C49 \\sim C43 \\sim C19 \\sim C33 \\sim C24
\\sim C26 \\sim C34 \\sim C27 \\sim C20 \\sim N1 \\sim C6 \\sim C16 \\sim C47
\\sim O4 \\sim C37 \\sim C22 \\sim C7 \\sim N2 \\sim C41 \\sim C12 \\sim C35
\\sim N4 \\sim C5 \\sim C15 \\sim C44 \\sim C31 \\sim C23 \\sim C10 \\sim C21
\\sim C9 \\sim C8 \\sim C48 \\sim C52 \\sim C14 \\sim C42 \\sim C28 \\sim C38
\\sim C11 \\sim C36 \\sim C50 \\sim C46 \\sim O5 \\sim C13 \\sim C25 \\sim C4
\\sim C51 \\sim C39 \\sim C32 \\sim C3 \\sim C45 \\sim C1: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C54 \\sim O2 \\sim C55 \\sim O3: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C18 \\sim C20 \\sim C19 \\sim C21 \\sim C20A \\sim C19A \\sim C21A: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Fixed Sof: O3(0.66) H53A(0.66) H53B(0.66) H53C(0.34) H53D(0.34) C55(0.66)
 H55A(0.66) H55B(0.66) C54(0.34) H54A(0.34) H54B(0.34) O2(0.34)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B), C52(H52A,H52B), C24(H24A,H24B), C53(H53A,
 H53B), C53(H53C,H53D), C55(H55A,H55B), C54(H54A,H54B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C15(H15), C50(H50), N5(H5), C36(H36), C44(H44), C42(H42),
 C37(H37), C30(H30), C29(H29), C49(H49), C3(H3A)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C40(H40C,H40A,H40B), C47(H47A,
 H47B,H47C), C46(H46A,H46B,H46C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C6(H6A,H6B,
 H6C), C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O5 O 0.01261(12) 0.2719(3) 0.11038(18) 0.0552(8) Uani 1 1 d . U . . .
N2 N 0.14141(14) 0.2618(4) 0.2738(2) 0.0461(8) Uani 1 1 d . U . . .
N3 N 0.15684(15) 0.2779(4) 0.4215(2) 0.0457(8) Uani 1 1 d . U . . .
N1 N 0.05322(14) 0.4618(4) 0.1058(2) 0.0495(9) Uani 1 1 d . U . . .
C12 C 0.05538(17) 0.4641(5) 0.0196(3) 0.0471(8) Uani 1 1 d . U . . .
C14 C 0.02803(17) 0.2859(5) 0.0342(3) 0.0501(9) Uani 1 1 d . U . . .
C9 C 0.08756(17) 0.6735(5) 0.0429(3) 0.0503(10) Uani 1 1 d . U . . .
H9 H 0.087887 0.679097 0.007059 0.060 Uiso 1 1 calc R U . . .
C31 C 0.16452(18) 0.3652(4) 0.4634(3) 0.0465(8) Uani 1 1 d . U . . .
C10 C 0.07167(17) 0.5735(5) 0.0527(3) 0.0486(9) Uani 1 1 d . U . . .
C45 C 0.18574(18) 0.2984(5) 0.2321(3) 0.0491(9) Uani 1 1 d . U . . .
C16 C 0.03657(18) 0.3040(5) -0.0532(3) 0.0528(9) Uani 1 1 d . U . . .
C28 C 0.11751(17) 0.2862(4) 0.3677(3) 0.0459(8) Uani 1 1 d . U . . .
C17 C 0.05098(17) 0.4174(5) -0.0338(3) 0.0491(9) Uani 1 1 d . U . . .
H17 H 0.057723 0.462350 -0.056873 0.059 Uiso 1 1 calc R U . . .
C48 C 0.16757(17) 0.2205(5) 0.2578(3) 0.0464(8) Uani 1 1 d . U . . .
O4 O 0.00368(13) 0.1115(4) 0.0536(2) 0.0665(11) Uani 1 1 d . U . . .
C26 C 0.09939(17) 0.1954(4) 0.3148(3) 0.0452(8) Uani 1 1 d . U . . .
N4 N 0.21491(19) 0.5113(4) 0.4494(3) 0.0553(9) Uani 1 1 d . U . . .
C15 C 0.02477(17) 0.2408(5) -0.0186(3) 0.0503(9) Uani 1 1 d . U . . .
H15 H 0.014391 0.165793 -0.031755 0.060 Uiso 1 1 calc R U . . .
C11 C 0.07070(18) 0.5662(5) 0.1067(3) 0.0522(9) Uani 1 1 d . U . . .
C43 C 0.19310(18) 0.4210(5) 0.2595(3) 0.0505(9) Uani 1 1 d . U . . .
C50 C 0.14596(17) 0.0730(5) 0.2912(3) 0.0506(10) Uani 1 1 d . U . . .
H50 H 0.142345 -0.001304 0.301606 0.061 Uiso 1 1 calc R U . . .
C25 C 0.05706(17) 0.2398(5) 0.2574(3) 0.0492(9) Uani 1 1 d . U . . .
H25A H 0.039788 0.261637 0.271973 0.059 Uiso 1 1 calc R U . . .
H25B H 0.061957 0.309319 0.241165 0.059 Uiso 1 1 calc R U . . .
C2 C 0.08716(19) 0.6538(5) 0.1520(3) 0.0590(9) Uani 1 1 d . U . . .
C32 C 0.20749(18) 0.3881(5) 0.5237(3) 0.0505(9) Uani 1 1 d . U . . .
C51 C 0.12854(17) 0.1728(4) 0.2949(3) 0.0461(8) Uani 1 1 d . U . . .
C22 C 0.01374(18) 0.2118(5) 0.0663(3) 0.0538(9) Uani 1 1 d . U . . .
C41 C 0.2139(2) 0.5675(5) 0.3304(3) 0.0573(9) Uani 1 1 d . U . . .
C35 C 0.23352(19) 0.4549(5) 0.5069(3) 0.0533(9) Uani 1 1 d . U . . .
C27 C 0.09275(18) 0.0818(4) 0.3400(3) 0.0525(12) Uani 1 1 d . U . . .
H27A H 0.118750 0.058007 0.377927 0.079 Uiso 1 1 calc R U . . .
H27B H 0.082898 0.022018 0.308433 0.079 Uiso 1 1 calc R U . . .
H27C H 0.072466 0.094700 0.349449 0.079 Uiso 1 1 calc R U . . .
N5 N 0.19563(16) 0.6113(4) 0.2701(2) 0.0619(10) Uani 1 1 d . U . . .
H5 H 0.192538 0.684057 0.260766 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2301(2) 0.2763(5) 0.5584(3) 0.0596(14) Uani 1 1 d . U . . .
H33A H 0.213445 0.233689 0.568478 0.089 Uiso 1 1 calc R U . . .
H33B H 0.256592 0.295168 0.596797 0.089 Uiso 1 1 calc R U . . .
H33C H 0.234572 0.229766 0.531650 0.089 Uiso 1 1 calc R U . . .
C36 C 0.2752(2) 0.4808(5) 0.5401(3) 0.0589(11) Uani 1 1 d . U . . .
H36 H 0.295716 0.455284 0.580858 0.071 Uiso 1 1 calc R U . . .
C5 C 0.12098(19) 0.8778(5) 0.0776(3) 0.0579(11) Uani 1 1 d . U . . .
O1 O 0.07983(16) 0.5473(5) 0.2246(2) 0.0919(13) Uani 1 1 d . U . . .
C23 C -0.00292(18) 0.2071(5) 0.1421(3) 0.0563(10) Uani 1 1 d . U . . .
H23A H -0.021983 0.146879 0.113927 0.068 Uiso 1 1 calc R U . . .
H23B H -0.018237 0.259320 0.151580 0.068 Uiso 1 1 calc R U . . .
C4 C 0.10299(18) 0.7655(5) 0.0863(3) 0.0536(9) Uani 1 1 d . U . . .
C44 C 0.18312(19) 0.5230(5) 0.2271(3) 0.0578(10) Uani 1 1 d . U . . .
H44 H 0.170168 0.531256 0.183598 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0372(2) 0.2470(5) -0.1065(3) 0.0615(11) Uani 1 1 d D U . . .
C39 C 0.2314(2) 0.6418(5) 0.3878(3) 0.0633(10) Uani 1 1 d . U . . .
C20 C 0.0345(5) 0.3295(15) -0.1551(7) 0.061(2) Uani 0.527(16) 1 d D U P A 1
H20A H 0.010206 0.378061 -0.172392 0.091 Uiso 0.527(16) 1 calc R U P A 1
H20B H 0.032337 0.285405 -0.188564 0.091 Uiso 0.527(16) 1 calc R U P A 1
H20C H 0.059070 0.377251 -0.134919 0.091 Uiso 0.527(16) 1 calc R U P A 1
C19 C -0.0036(5) 0.1665(13) -0.1474(7) 0.065(2) Uani 0.527(16) 1 d D U P A 1
H19A H -0.005986 0.117250 -0.119394 0.097 Uiso 0.527(16) 1 calc R U P A 1
H19B H -0.001244 0.119443 -0.176117 0.097 Uiso 0.527(16) 1 calc R U P A 1
H19C H -0.028009 0.214848 -0.171144 0.097 Uiso 0.527(16) 1 calc R U P A 1
C21 C 0.0775(4) 0.1817(13) -0.0833(8) 0.068(2) Uani 0.527(16) 1 d D U P A 1
H21A H 0.100838 0.233667 -0.059627 0.102 Uiso 0.527(16) 1 calc R U P A 1
H21B H 0.076529 0.151755 -0.119010 0.102 Uiso 0.527(16) 1 calc R U P A 1
H21C H 0.080545 0.118507 -0.056464 0.102 Uiso 0.527(16) 1 calc R U P A 1
C42 C 0.21209(18) 0.4492(5) 0.3237(3) 0.0526(9) Uani 1 1 d . U . . .
H42 H 0.221930 0.395762 0.356532 0.063 Uiso 1 1 calc R U . . .
C37 C 0.2816(2) 0.5530(5) 0.5016(3) 0.0592(10) Uani 1 1 d . U . . .
H37 H 0.307197 0.582452 0.512803 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2440(2) 0.5723(5) 0.4456(3) 0.0573(9) Uani 1 1 d . U . . .
C30 C 0.12865(18) 0.4309(5) 0.4342(3) 0.0536(10) Uani 1 1 d . U . . .
H30 H 0.124298 0.496155 0.451112 0.064 Uiso 1 1 calc R U . . .
C29 C 0.09981(19) 0.3822(5) 0.3744(3) 0.0529(10) Uani 1 1 d . U . . .
H29 H 0.073129 0.410490 0.344429 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2023(2) 0.4634(5) 0.5694(3) 0.0612(14) Uani 1 1 d . U . . .
H34A H 0.189225 0.535906 0.549249 0.092 Uiso 1 1 calc R U . . .
H34B H 0.229291 0.478101 0.607803 0.092 Uiso 1 1 calc R U . . .
H34C H 0.185218 0.422461 0.579310 0.092 Uiso 1 1 calc R U . . .
C40 C 0.2717(2) 0.7040(6) 0.4014(3) 0.0851(18) Uani 1 1 d . U . . .
H40C H 0.291392 0.646602 0.406868 0.128 Uiso 1 1 calc R U . . .
H40A H 0.284015 0.749794 0.439352 0.128 Uiso 1 1 calc R U . . .
H40B H 0.264241 0.753572 0.366317 0.128 Uiso 1 1 calc R U . . .
C52 C 0.2011(2) 0.7397(6) 0.3752(3) 0.0780(12) Uani 1 1 d . U . . .
H52A H 0.217091 0.795267 0.409388 0.094 Uiso 1 1 calc R U . . .
H52B H 0.194469 0.777923 0.336842 0.094 Uiso 1 1 calc R U . . .
C49 C 0.17065(17) 0.1033(5) 0.2686(3) 0.0505(10) Uani 1 1 d . U . . .
H49 H 0.186318 0.051818 0.262089 0.061 Uiso 1 1 calc R U . . .
C47 C 0.1552(2) 0.3012(5) 0.1589(3) 0.0626(14) Uani 1 1 d . U . . .
H47A H 0.150091 0.223210 0.142642 0.094 Uiso 1 1 calc R U . . .
H47B H 0.167314 0.345741 0.141525 0.094 Uiso 1 1 calc R U . . .
H47C H 0.129333 0.336194 0.147029 0.094 Uiso 1 1 calc R U . . .
C46 C 0.22755(18) 0.2482(5) 0.2493(3) 0.0605(13) Uani 1 1 d . U . . .
H46A H 0.245814 0.236802 0.294411 0.091 Uiso 1 1 calc R U . . .
H46B H 0.240256 0.301399 0.236216 0.091 Uiso 1 1 calc R U . . .
H46C H 0.222720 0.175076 0.228133 0.091 Uiso 1 1 calc R U . . .
C13 C 0.04371(17) 0.3984(5) 0.0531(3) 0.0483(9) Uani 1 1 d . U . . .
C3 C 0.10271(19) 0.7536(5) 0.1401(3) 0.0576(10) Uani 1 1 d . U . . .
H3A H 0.113234 0.814063 0.169450 0.069 Uiso 1 1 calc R U . . .
C8 C 0.0967(2) 0.9840(5) 0.0780(3) 0.0749(17) Uani 1 1 d . U . . .
H8A H 0.108240 1.054100 0.073704 0.112 Uiso 1 1 calc R U . . .
H8B H 0.098989 0.985850 0.117332 0.112 Uiso 1 1 calc R U . . .
H8C H 0.067776 0.977844 0.043298 0.112 Uiso 1 1 calc R U . . .
C7 C 0.1184(2) 0.8778(5) 0.0164(3) 0.0644(15) Uani 1 1 d . U . . .
H7A H 0.129968 0.948888 0.013129 0.097 Uiso 1 1 calc R U . . .
H7B H 0.089679 0.871463 -0.019027 0.097 Uiso 1 1 calc R U . . .
H7C H 0.133896 0.812990 0.016261 0.097 Uiso 1 1 calc R U . . .
C6 C 0.1667(2) 0.8885(6) 0.1337(3) 0.0715(16) Uani 1 1 d . U . . .
H6A H 0.182082 0.822566 0.134353 0.107 Uiso 1 1 calc R U . . .
H6B H 0.168437 0.891213 0.172528 0.107 Uiso 1 1 calc R U . . .
H6C H 0.178360 0.958455 0.129410 0.107 Uiso 1 1 calc R U . . .
O3 O 0.1183(2) 0.7024(6) 0.2618(3) 0.0696(11) Uani 0.66 1 d D U P B 1
C1 C 0.0914(2) 0.6341(6) 0.2125(3) 0.0707(11) Uani 1 1 d . U . . .
C24 C 0.03271(17) 0.1525(5) 0.2028(3) 0.0540(10) Uani 1 1 d . U . . .
H24A H 0.051793 0.116305 0.194839 0.065 Uiso 1 1 calc R U . . .
H24B H 0.021642 0.091811 0.215610 0.065 Uiso 1 1 calc R U . . .
C53 C 0.1633(2) 0.7270(7) 0.3685(3) 0.0835(13) Uani 1 1 d D U . . .
H53A H 0.169937 0.708085 0.410143 0.100 Uiso 0.66 1 calc R U P C 1
H53B H 0.150151 0.803039 0.357547 0.100 Uiso 0.66 1 calc R U P C 1
H53C H 0.165945 0.778456 0.400552 0.100 Uiso 0.34 1 calc R U P D 2
H53D H 0.164716 0.648916 0.383935 0.100 Uiso 0.34 1 calc R U P D 2
C55 C 0.1374(3) 0.6602(9) 0.3326(4) 0.0680(13) Uani 0.66 1 d D U P B 1
H55A H 0.115483 0.655613 0.339586 0.082 Uiso 0.66 1 calc R U P B 1
H55B H 0.149644 0.583519 0.339187 0.082 Uiso 0.66 1 calc R U P B 1
C54 C 0.1167(5) 0.7401(18) 0.3119(6) 0.0652(14) Uani 0.34 1 d D U P B 2
H54A H 0.102313 0.672467 0.313228 0.078 Uiso 0.34 1 calc R U P B 2
H54B H 0.106019 0.806658 0.321680 0.078 Uiso 0.34 1 calc R U P B 2
O2 O 0.1016(4) 0.7543(11) 0.2424(6) 0.0652(15) Uani 0.34 1 d D U P B 2
H2 H 0.1358(16) 0.337(5) 0.276(2) 0.060(17) Uiso 1 1 d . . . . .
H3 H 0.1719(17) 0.222(5) 0.422(3) 0.061(18) Uiso 1 1 d . . . . .
H4 H 0.192(2) 0.506(6) 0.424(3) 0.08(2) Uiso 1 1 d . . . . .
H1 H 0.0486(14) 0.439(4) 0.133(2) 0.035(13) Uiso 1 1 d . . . . .
C20A C 0.0211(6) 0.3371(16) -0.1602(8) 0.062(3) Uani 0.473(16) 1 d D U P A 2
H20D H -0.007537 0.355571 -0.177474 0.092 Uiso 0.473(16) 1 calc R U P A 2
H20E H 0.023067 0.305402 -0.193083 0.092 Uiso 0.473(16) 1 calc R U P A 2
H20F H 0.037737 0.406444 -0.143640 0.092 Uiso 0.473(16) 1 calc R U P A 2
C19A C 0.0164(6) 0.1274(11) -0.1271(8) 0.065(2) Uani 0.473(16) 1 d D U P A 2
H19D H 0.029196 0.076430 -0.091054 0.097 Uiso 0.473(16) 1 calc R U P A 2
H19E H 0.019697 0.095605 -0.158629 0.097 Uiso 0.473(16) 1 calc R U P A 2
H19F H -0.012867 0.134983 -0.144699 0.097 Uiso 0.473(16) 1 calc R U P A 2
C21A C 0.0875(4) 0.2193(15) -0.0690(9) 0.068(2) Uani 0.473(16) 1 d D U P A 2
H21D H 0.102927 0.290925 -0.054936 0.101 Uiso 0.473(16) 1 calc R U P A 2
H21E H 0.092439 0.180363 -0.097310 0.101 Uiso 0.473(16) 1 calc R U P A 2
H21F H 0.096480 0.170454 -0.033055 0.101 Uiso 0.473(16) 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
O5 C22 1.348(6) . ?
O5 C23 1.463(6) . ?
N2 C48 1.381(6) . ?
N2 C51 1.379(6) . ?
N2 H2 0.90(5) . ?
N3 C31 1.372(6) . ?
N3 C28 1.360(7) . ?
N3 H3 0.86(5) . ?
N1 C11 1.374(7) . ?
N1 C13 1.386(7) . ?
N1 H1 0.86(5) . ?
C12 C10 1.446(7) . ?
C12 C17 1.386(7) . ?
C12 C13 1.402(7) . ?
C14 C15 1.386(7) . ?
C14 C22 1.496(8) . ?
C14 C13 1.394(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(7) . ?
C9 C4 1.397(7) . ?
C31 C32 1.519(8) . ?
C31 C30 1.374(7) . ?
C10 C11 1.410(7) . ?
C45 C48 1.508(7) . ?
C45 C43 1.528(7) . ?
C45 C47 1.547(8) . ?
C45 C46 1.536(8) . ?
C16 C17 1.395(7) . ?
C16 C15 1.411(7) . ?
C16 C18 1.528(8) . ?
C28 C26 1.528(7) . ?
C28 C29 1.364(7) . ?
C17 H17 0.9300 . ?
C48 C49 1.367(7) . ?
O4 C22 1.202(6) . ?
C26 C25 1.541(8) . ?
C26 C51 1.509(7) . ?
C26 C27 1.544(7) . ?
N4 C35 1.378(7) . ?
N4 C38 1.383(7) . ?
N4 H4 0.75(6) . ?
C15 H15 0.9300 . ?
C11 C2 1.388(8) . ?
C43 C44 1.360(8) . ?
C43 C42 1.405(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.363(7) . ?
C50 C49 1.421(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.534(7) . ?
C2 C3 1.410(8) . ?
C2 C1 1.480(9) . ?
C32 C35 1.517(8) . ?
C32 C33 1.525(8) . ?
C32 C34 1.561(7) . ?
C41 N5 1.377(7) . ?
C41 C39 1.489(8) . ?
C41 C42 1.368(8) . ?
C35 C36 1.366(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N5 H5 0.8600 . ?
N5 C44 1.368(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.417(8) . ?
C5 C4 1.544(8) . ?
C5 C8 1.548(8) . ?
C5 C7 1.515(8) . ?
C5 C6 1.527(8) . ?
O1 C1 1.206(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(8) . ?
C4 C3 1.394(8) . ?
C44 H44 0.9300 . ?
C18 C20 1.520(12) . ?
C18 C19 1.607(12) . ?
C18 C21 1.520(12) . ?
C18 C20A 1.543(13) . ?
C18 C19A 1.531(12) . ?
C18 C21A 1.647(14) . ?
C39 C38 1.498(8) . ?
C39 C40 1.572(9) . ?
C39 C52 1.527(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C42 H42 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.362(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.400(8) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.387(10) . ?
C49 H49 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C3 H3A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O3 C1 1.343(9) . ?
O3 C55 1.594(10) . ?
C1 O2 1.518(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C55 1.180(10) . ?
C53 C54 1.553(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 O2 1.536(14) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

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
C22 O5 C23 115.3(4) . . ?
C48 N2 H2 127(3) . . ?
C51 N2 C48 110.8(5) . . ?
C51 N2 H2 122(3) . . ?
C31 N3 H3 133(4) . . ?
C28 N3 C31 111.1(5) . . ?
C28 N3 H3 115(4) . . ?
C11 N1 C13 109.3(5) . . ?
C11 N1 H1 126(3) . . ?
C13 N1 H1 125(3) . . ?
C17 C12 C10 133.0(5) . . ?
C17 C12 C13 119.8(5) . . ?
C13 C12 C10 107.2(4) . . ?
C15 C14 C22 117.9(5) . . ?
C15 C14 C13 117.8(5) . . ?
C13 C14 C22 124.3(5) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C4 121.0(5) . . ?
C4 C9 H9 119.5 . . ?
N3 C31 C32 123.0(5) . . ?
N3 C31 C30 106.0(5) . . ?
C30 C31 C32 130.3(5) . . ?
C9 C10 C12 134.7(5) . . ?
C9 C10 C11 119.2(5) . . ?
C11 C10 C12 106.0(5) . . ?
C48 C45 C43 111.0(4) . . ?
C48 C45 C47 108.4(5) . . ?
C48 C45 C46 109.6(5) . . ?
C43 C45 C47 110.6(5) . . ?
C43 C45 C46 108.9(5) . . ?
C46 C45 C47 108.1(4) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 C18 120.8(5) . . ?
C15 C16 C18 121.3(5) . . ?
N3 C28 C26 122.4(5) . . ?
N3 C28 C29 106.6(5) . . ?
C29 C28 C26 130.9(5) . . ?
C12 C17 C16 120.9(5) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N2 C48 C45 122.3(5) . . ?
C49 C48 N2 106.0(5) . . ?
C49 C48 C45 131.7(5) . . ?
C28 C26 C25 108.8(4) . . ?
C28 C26 C27 107.9(4) . . ?
C25 C26 C27 109.7(4) . . ?
C51 C26 C28 111.3(4) . . ?
C51 C26 C25 109.6(4) . . ?
C51 C26 C27 109.5(4) . . ?
C35 N4 C38 111.2(6) . . ?
C35 N4 H4 123(5) . . ?
C38 N4 H4 126(5) . . ?
C14 C15 C16 122.7(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
N1 C11 C10 109.0(5) . . ?
N1 C11 C2 129.5(5) . . ?
C2 C11 C10 121.4(5) . . ?
C44 C43 C45 127.0(5) . . ?
C44 C43 C42 107.1(5) . . ?
C42 C43 C45 125.9(5) . . ?
C51 C50 H50 126.2 . . ?
C51 C50 C49 107.6(5) . . ?
C49 C50 H50 126.2 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C24 C25 C26 115.0(4) . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C11 C2 C3 117.4(5) . . ?
C11 C2 C1 119.2(6) . . ?
C3 C2 C1 123.1(5) . . ?
C31 C32 C33 112.5(4) . . ?
C31 C32 C34 108.7(5) . . ?
C35 C32 C31 109.0(4) . . ?
C35 C32 C33 109.6(5) . . ?
C35 C32 C34 109.0(4) . . ?
C33 C32 C34 108.0(5) . . ?
N2 C51 C26 121.1(5) . . ?
C50 C51 N2 106.9(5) . . ?
C50 C51 C26 132.0(5) . . ?
O5 C22 C14 111.8(5) . . ?
O4 C22 O5 123.9(5) . . ?
O4 C22 C14 124.4(5) . . ?
N5 C41 C39 123.6(5) . . ?
C42 C41 N5 105.4(5) . . ?
C42 C41 C39 131.0(5) . . ?
N4 C35 C32 120.9(5) . . ?
C36 C35 N4 106.1(5) . . ?
C36 C35 C32 132.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C41 N5 H5 124.7 . . ?
C44 N5 C41 110.7(5) . . ?
C44 N5 H5 124.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C36 H36 125.9 . . ?
C35 C36 C37 108.2(6) . . ?
C37 C36 H36 125.9 . . ?
C4 C5 C8 109.2(5) . . ?
C7 C5 C4 112.4(5) . . ?
C7 C5 C8 109.1(5) . . ?
C7 C5 C6 109.2(5) . . ?
C6 C5 C4 108.3(5) . . ?
C6 C5 C8 108.6(5) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 C24 110.9(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C9 C4 C5 122.9(5) . . ?
C3 C4 C9 118.1(5) . . ?
C3 C4 C5 119.0(5) . . ?
C43 C44 N5 107.5(5) . . ?
C43 C44 H44 126.3 . . ?
N5 C44 H44 126.3 . . ?
C16 C18 C19 108.4(7) . . ?
C16 C18 C20A 107.8(9) . . ?
C16 C18 C19A 114.7(7) . . ?
C16 C18 C21A 100.5(8) . . ?
C20 C18 C16 115.9(9) . . ?
C20 C18 C19 104.1(9) . . ?
C20 C18 C21 101.8(10) . . ?
C21 C18 C16 113.6(8) . . ?
C21 C18 C19 112.7(8) . . ?
C20A C18 C21A 113.2(10) . . ?
C19A C18 C20A 115.4(11) . . ?
C19A C18 C21A 104.3(9) . . ?
C41 C39 C38 112.3(5) . . ?
C41 C39 C40 108.5(5) . . ?
C41 C39 C52 110.6(6) . . ?
C38 C39 C40 107.5(5) . . ?
C38 C39 C52 112.3(5) . . ?
C52 C39 C40 105.4(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C42 H42 125.3 . . ?
C41 C42 C43 109.3(5) . . ?
C41 C42 H42 125.3 . . ?
C36 C37 H37 125.7 . . ?
C38 C37 C36 108.6(6) . . ?
C38 C37 H37 125.7 . . ?
N4 C38 C39 121.4(6) . . ?
C37 C38 N4 105.9(5) . . ?
C37 C38 C39 132.7(6) . . ?
C31 C30 H30 126.0 . . ?
C31 C30 C29 108.0(5) . . ?
C29 C30 H30 126.0 . . ?
C28 C29 C30 108.3(5) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 H29 125.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40C C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C52 H52A 105.9 . . ?
C39 C52 H52B 105.9 . . ?
H52A C52 H52B 106.2 . . ?
C53 C52 C39 125.9(6) . . ?
C53 C52 H52A 105.9 . . ?
C53 C52 H52B 105.9 . . ?
C48 C49 C50 108.7(5) . . ?
C48 C49 H49 125.6 . . ?
C50 C49 H49 125.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?
N1 C13 C12 108.3(5) . . ?
N1 C13 C14 130.4(5) . . ?
C14 C13 C12 121.1(5) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 C2 122.8(5) . . ?
C4 C3 H3A 118.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 O3 C55 120.1(7) . . ?
C2 C1 O2 103.3(7) . . ?
O1 C1 C2 124.1(6) . . ?
O1 C1 O3 116.6(6) . . ?
O1 C1 O2 130.8(7) . . ?
O3 C1 C2 117.2(6) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 C25 113.3(5) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C52 C53 H53A 106.7 . . ?
C52 C53 H53B 106.7 . . ?
C52 C53 H53C 103.7 . . ?
C52 C53 H53D 103.7 . . ?
C52 C53 C54 134.2(8) . . ?
H53A C53 H53B 106.6 . . ?
H53C C53 H53D 105.3 . . ?
C55 C53 C52 122.5(9) . . ?
C55 C53 H53A 106.7 . . ?
C55 C53 H53B 106.7 . . ?
C54 C53 H53C 103.7 . . ?
C54 C53 H53D 103.7 . . ?
O3 C55 H55A 109.9 . . ?
O3 C55 H55B 109.9 . . ?
C53 C55 O3 109.1(8) . . ?
C53 C55 H55A 109.9 . . ?
C53 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C53 C54 H54A 106.3 . . ?
C53 C54 H54B 106.3 . . ?
H54A C54 H54B 106.4 . . ?
O2 C54 C53 124.3(12) . . ?
O2 C54 H54A 106.3 . . ?
O2 C54 H54B 106.3 . . ?
C1 O2 C54 107.8(11) . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
O5 C23 C24 C25 76.3(6) . . . . ?
N2 C48 C49 C50 0.1(6) . . . . ?
N3 C31 C32 C35 79.4(6) . . . . ?
N3 C31 C32 C33 -42.3(7) . . . . ?
N3 C31 C32 C34 -161.9(5) . . . . ?
N3 C31 C30 C29 -0.5(6) . . . . ?
N3 C28 C26 C25 -172.2(4) . . . . ?
N3 C28 C26 C51 -51.3(7) . . . . ?
N3 C28 C26 C27 68.9(6) . . . . ?
N3 C28 C29 C30 -1.6(6) . . . . ?
N1 C11 C2 C3 -179.1(6) . . . . ?
N1 C11 C2 C1 6.7(10) . . . . ?
C12 C10 C11 N1 -2.6(6) . . . . ?
C12 C10 C11 C2 175.2(5) . . . . ?
C9 C10 C11 N1 178.9(5) . . . . ?
C9 C10 C11 C2 -3.3(9) . . . . ?
C9 C4 C3 C2 -0.7(9) . . . . ?
C31 N3 C28 C26 -175.6(4) . . . . ?
C31 N3 C28 C29 1.3(6) . . . . ?
C31 C32 C35 N4 17.1(7) . . . . ?
C31 C32 C35 C36 -167.7(6) . . . . ?
C31 C30 C29 C28 1.3(6) . . . . ?
C10 C12 C17 C16 175.4(6) . . . . ?
C10 C12 C13 N1 -1.5(6) . . . . ?
C10 C12 C13 C14 -177.8(5) . . . . ?
C10 C9 C4 C5 179.8(5) . . . . ?
C10 C9 C4 C3 1.1(8) . . . . ?
C10 C11 C2 C3 3.6(9) . . . . ?
C10 C11 C2 C1 -170.6(6) . . . . ?
C45 C48 C49 C50 -177.8(6) . . . . ?
C45 C43 C44 N5 -179.3(5) . . . . ?
C45 C43 C42 C41 179.0(5) . . . . ?
C28 N3 C31 C32 -171.6(5) . . . . ?
C28 N3 C31 C30 -0.5(6) . . . . ?
C28 C26 C25 C24 -173.9(4) . . . . ?
C28 C26 C51 N2 -57.1(7) . . . . ?
C28 C26 C51 C50 125.0(6) . . . . ?
C17 C12 C10 C9 2.6(11) . . . . ?
C17 C12 C10 C11 -175.6(6) . . . . ?
C17 C12 C13 N1 176.9(5) . . . . ?
C17 C12 C13 C14 0.6(8) . . . . ?
C17 C16 C15 C14 -1.7(9) . . . . ?
C17 C16 C18 C20 -27.2(10) . . . . ?
C17 C16 C18 C19 -143.7(9) . . . . ?
C17 C16 C18 C21 90.2(10) . . . . ?
C17 C16 C18 C20A -43.9(11) . . . . ?
C17 C16 C18 C19A -174.0(10) . . . . ?
C17 C16 C18 C21A 74.7(9) . . . . ?
C48 N2 C51 C26 -179.5(5) . . . . ?
C48 N2 C51 C50 -1.2(6) . . . . ?
C48 C45 C43 C44 -134.5(6) . . . . ?
C48 C45 C43 C42 46.3(8) . . . . ?
C26 C28 C29 C30 175.0(5) . . . . ?
C26 C25 C24 C23 -166.1(4) . . . . ?
N4 C35 C36 C37 -0.4(6) . . . . ?
C15 C14 C22 O5 -170.6(5) . . . . ?
C15 C14 C22 O4 8.1(9) . . . . ?
C15 C14 C13 N1 -174.7(5) . . . . ?
C15 C14 C13 C12 0.7(8) . . . . ?
C15 C16 C17 C12 3.0(8) . . . . ?
C15 C16 C18 C20 158.2(9) . . . . ?
C15 C16 C18 C19 41.7(10) . . . . ?
C15 C16 C18 C21 -84.4(10) . . . . ?
C15 C16 C18 C20A 141.4(9) . . . . ?
C15 C16 C18 C19A 11.3(12) . . . . ?
C15 C16 C18 C21A -99.9(9) . . . . ?
C11 N1 C13 C12 -0.1(6) . . . . ?
C11 N1 C13 C14 175.7(6) . . . . ?
C11 C2 C3 C4 -1.6(9) . . . . ?
C11 C2 C1 O1 -3.0(11) . . . . ?
C11 C2 C1 O3 160.0(7) . . . . ?
C11 C2 C1 O2 -169.0(7) . . . . ?
C43 C45 C48 N2 31.9(7) . . . . ?
C43 C45 C48 C49 -150.5(6) . . . . ?
C25 C26 C51 N2 63.2(6) . . . . ?
C25 C26 C51 C50 -114.6(7) . . . . ?
C2 C1 O2 C54 -167.0(9) . . . . ?
C32 C31 C30 C29 169.7(5) . . . . ?
C32 C35 C36 C37 -176.1(6) . . . . ?
C51 N2 C48 C45 178.8(5) . . . . ?
C51 N2 C48 C49 0.6(6) . . . . ?
C51 C26 C25 C24 64.2(6) . . . . ?
C51 C50 C49 C48 -0.9(7) . . . . ?
C22 O5 C23 C24 93.3(6) . . . . ?
C22 C14 C15 C16 178.8(5) . . . . ?
C22 C14 C13 N1 6.6(10) . . . . ?
C22 C14 C13 C12 -178.1(5) . . . . ?
C41 N5 C44 C43 0.3(7) . . . . ?
C41 C39 C38 N4 -63.7(8) . . . . ?
C41 C39 C38 C37 116.5(7) . . . . ?
C41 C39 C52 C53 71.1(8) . . . . ?
C35 N4 C38 C39 -179.5(5) . . . . ?
C35 N4 C38 C37 0.4(7) . . . . ?
C35 C36 C37 C38 0.7(7) . . . . ?
C27 C26 C25 C24 -56.0(6) . . . . ?
C27 C26 C51 N2 -176.4(5) . . . . ?
C27 C26 C51 C50 5.8(8) . . . . ?
N5 C41 C39 C38 172.3(6) . . . . ?
N5 C41 C39 C40 -69.0(8) . . . . ?
N5 C41 C39 C52 46.0(8) . . . . ?
N5 C41 C42 C43 0.4(7) . . . . ?
C33 C32 C35 N4 140.6(5) . . . . ?
C33 C32 C35 C36 -44.3(8) . . . . ?
C36 C37 C38 N4 -0.7(6) . . . . ?
C36 C37 C38 C39 179.2(6) . . . . ?
C5 C4 C3 C2 -179.6(5) . . . . ?
O1 C1 O2 C54 28.3(16) . . . . ?
C23 O5 C22 C14 177.3(4) . . . . ?
C23 O5 C22 O4 -1.3(8) . . . . ?
C4 C9 C10 C12 -177.1(6) . . . . ?
C4 C9 C10 C11 0.9(8) . . . . ?
C44 C43 C42 C41 -0.3(7) . . . . ?
C18 C16 C17 C12 -171.8(5) . . . . ?
C18 C16 C15 C14 173.0(6) . . . . ?
C39 C41 N5 C44 178.8(6) . . . . ?
C39 C41 C42 C43 -178.8(6) . . . . ?
C39 C52 C53 C55 -52.3(12) . . . . ?
C39 C52 C53 C54 -111.2(14) . . . . ?
C42 C43 C44 N5 0.0(6) . . . . ?
C42 C41 N5 C44 -0.4(7) . . . . ?
C42 C41 C39 C38 -8.6(10) . . . . ?
C42 C41 C39 C40 110.0(7) . . . . ?
C42 C41 C39 C52 -134.9(7) . . . . ?
C38 N4 C35 C32 176.3(5) . . . . ?
C38 N4 C35 C36 0.0(7) . . . . ?
C38 C39 C52 C53 -55.1(9) . . . . ?
C30 C31 C32 C35 -89.4(7) . . . . ?
C30 C31 C32 C33 148.9(6) . . . . ?
C30 C31 C32 C34 29.4(8) . . . . ?
C29 C28 C26 C25 11.8(7) . . . . ?
C29 C28 C26 C51 132.6(6) . . . . ?
C29 C28 C26 C27 -107.2(6) . . . . ?
C34 C32 C35 N4 -101.5(6) . . . . ?
C34 C32 C35 C36 73.7(8) . . . . ?
C40 C39 C38 N4 177.1(5) . . . . ?
C40 C39 C38 C37 -2.7(9) . . . . ?
C40 C39 C52 C53 -171.9(7) . . . . ?
C52 C39 C38 N4 61.6(7) . . . . ?
C52 C39 C38 C37 -118.2(7) . . . . ?
C52 C53 C55 O3 -68.5(12) . . . . ?
C52 C53 C54 O2 10(2) . . . . ?
C49 C50 C51 N2 1.2(6) . . . . ?
C49 C50 C51 C26 179.3(6) . . . . ?
C47 C45 C48 N2 -89.9(6) . . . . ?
C47 C45 C48 C49 87.7(8) . . . . ?
C47 C45 C43 C44 -14.1(8) . . . . ?
C47 C45 C43 C42 166.7(5) . . . . ?
C46 C45 C48 N2 152.3(5) . . . . ?
C46 C45 C48 C49 -30.1(8) . . . . ?
C46 C45 C43 C44 104.6(7) . . . . ?
C46 C45 C43 C42 -74.5(7) . . . . ?
C13 N1 C11 C10 1.7(6) . . . . ?
C13 N1 C11 C2 -175.8(6) . . . . ?
C13 C12 C10 C9 -179.3(6) . . . . ?
C13 C12 C10 C11 2.5(6) . . . . ?
C13 C12 C17 C16 -2.5(8) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C13 C14 C22 O5 8.2(8) . . . . ?
C13 C14 C22 O4 -173.2(6) . . . . ?
C3 C2 C1 O1 -176.8(7) . . . . ?
C3 C2 C1 O3 -13.8(10) . . . . ?
C3 C2 C1 O2 17.2(10) . . . . ?
C8 C5 C4 C9 123.4(6) . . . . ?
C8 C5 C4 C3 -57.9(7) . . . . ?
C7 C5 C4 C9 2.1(8) . . . . ?
C7 C5 C4 C3 -179.1(5) . . . . ?
C6 C5 C4 C9 -118.6(6) . . . . ?
C6 C5 C4 C3 60.2(7) . . . . ?
C1 C2 C3 C4 172.3(6) . . . . ?
C1 O3 C55 C53 173.1(9) . . . . ?
C53 C54 O2 C1 93.1(17) . . . . ?
C55 O3 C1 C2 -157.4(7) . . . . ?
C55 O3 C1 O1 6.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
