# Electronic Supplementary Material (ESI) for ChemComm.
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 2350847'
loop_
_audit_author_name
_audit_author_address
'Yuna Song'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C46 H56 N4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H60 Br Cl4 N4 O2'
_chemical_formula_weight         946.71
_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'
Br Br -0.2901 2.4595 '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      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                   12.433(3)
_cell_length_b                   20.341(4)
_cell_length_c                   18.392(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                90
_cell_volume                     4650.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.173
_cell_measurement_theta_min      1.920
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.1
_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  0.0491
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9220
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.173
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700000
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3640
_reflns_number_total             5223
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.143
_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)+(0.1609P)²+6.2724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.2850
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H25C)=Sof(H25D)=Sof(Cl2)=1-FVAR(1)
 Sof(Cl1)=Sof(H25A)=Sof(H25B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C4(H4A,H4B), C25(H25A,H25B), C25(H25C,H25D)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C20(H20), C10(H10), C18(H18)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_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
Br1 Br 0.000000 0.39650(4) 0.750000 0.0543(3) Uani 1 2 d S T P . .
O1 O 0.4418(3) 0.4953(2) 0.66386(19) 0.0625(11) Uani 1 1 d . . . . .
N1 N 0.2825(3) 0.54305(17) 0.7683(2) 0.0423(9) Uani 1 1 d . . . . .
N2 N 0.3281(3) 0.45056(17) 0.8342(2) 0.0423(8) Uani 1 1 d . . . . .
C21 C 0.3644(4) 0.3404(2) 0.7896(3) 0.0417(10) Uani 1 1 d . . . . .
C7 C 0.3535(4) 0.6541(2) 0.7556(3) 0.0425(10) Uani 1 1 d . . . . .
C15 C 0.3848(4) 0.3879(2) 0.8418(3) 0.0418(10) Uani 1 1 d . . . . .
C6 C 0.3064(4) 0.5990(2) 0.7228(3) 0.0418(10) Uani 1 1 d . . . . .
C22 C 0.3009(4) 0.3534(3) 0.7216(3) 0.0501(11) Uani 1 1 d . . . . .
H22A H 0.231170 0.372478 0.733976 0.075 Uiso 1 1 calc R U . . .
H22B H 0.289532 0.312070 0.695173 0.075 Uiso 1 1 calc R U . . .
H22C H 0.340387 0.384216 0.690882 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3322(4) 0.7119(2) 0.6400(3) 0.0474(11) Uani 1 1 d . . . . .
C11 C 0.2689(4) 0.5989(2) 0.6503(3) 0.0467(11) Uani 1 1 d . . . . .
C8 C 0.3655(4) 0.7106(2) 0.7126(3) 0.0448(10) Uani 1 1 d . . . . .
H8 H 0.397157 0.748779 0.733471 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3524(4) 0.4960(2) 0.7854(3) 0.0449(10) Uani 1 1 d . . . . .
C16 C 0.4424(4) 0.3744(2) 0.9057(3) 0.0499(11) Uani 1 1 d . . . . .
C20 C 0.4042(4) 0.2769(2) 0.8031(3) 0.0494(12) Uani 1 1 d . . . . .
H20 H 0.389839 0.243279 0.768484 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3862(5) 0.6543(3) 0.8345(3) 0.0543(12) Uani 1 1 d . . . . .
H12A H 0.322330 0.648551 0.864457 0.081 Uiso 1 1 calc R U . . .
H12B H 0.420728 0.696323 0.846575 0.081 Uiso 1 1 calc R U . . .
H12C H 0.436776 0.618301 0.843978 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3459(5) 0.7730(2) 0.5954(3) 0.0590(14) Uani 1 1 d . . . . .
H14A H 0.390322 0.804646 0.622543 0.088 Uiso 1 1 calc R U . . .
H14B H 0.275225 0.792415 0.584837 0.088 Uiso 1 1 calc R U . . .
H14C H 0.381071 0.761860 0.549697 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4628(4) 0.2619(3) 0.8642(3) 0.0530(12) Uani 1 1 d . . . . .
C3 C 0.2260(4) 0.4513(2) 0.8747(3) 0.0495(11) Uani 1 1 d . . . . .
H3A H 0.239425 0.436292 0.925205 0.059 Uiso 1 1 calc R U . . .
H3B H 0.174101 0.420609 0.851448 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2848(4) 0.6562(2) 0.6099(3) 0.0500(12) Uani 1 1 d . . . . .
H10 H 0.262365 0.657140 0.560348 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4822(4) 0.3106(3) 0.9149(3) 0.0593(14) Uani 1 1 d . . . . .
H18 H 0.523862 0.300534 0.957135 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2135(5) 0.5401(2) 0.6160(3) 0.0607(14) Uani 1 1 d . . . . .
H13A H 0.267236 0.506809 0.603835 0.091 Uiso 1 1 calc R U . . .
H13B H 0.175089 0.553921 0.571652 0.091 Uiso 1 1 calc R U . . .
H13C H 0.162165 0.521537 0.650339 0.091 Uiso 1 1 calc R U . . .
C5 C 0.1758(5) 0.5437(3) 0.8008(5) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.126188 0.516192 0.771155 0.094 Uiso 1 1 calc R U . . .
H5B H 0.147553 0.589160 0.800733 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4619(5) 0.4261(3) 0.9635(3) 0.0674(16) Uani 1 1 d . . . . .
H24A H 0.539198 0.429360 0.974009 0.101 Uiso 1 1 calc R U . . .
H24B H 0.424167 0.413701 1.007865 0.101 Uiso 1 1 calc R U . . .
H24C H 0.434952 0.468595 0.946068 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1794(6) 0.5187(3) 0.8756(4) 0.077(2) Uani 1 1 d . . . . .
H4A H 0.105911 0.517464 0.895575 0.092 Uiso 1 1 calc R U . . .
H4B H 0.224215 0.547867 0.906618 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5054(6) 0.1927(3) 0.8755(4) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.472423 0.173373 0.918553 0.118 Uiso 1 1 calc R U . . .
H23B H 0.583647 0.194193 0.882400 0.118 Uiso 1 1 calc R U . . .
H23C H 0.487621 0.165835 0.832705 0.118 Uiso 1 1 calc R U . . .
C2 C 0.4521(6) 0.4912(3) 0.7321(3) 0.0630(15) Uani 1 1 d . . . . .
Cl3 Cl 0.02415(12) 0.58172(7) 1.03095(7) 0.0576(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2319(3) 0.6447(3) 1.02986(14) 0.0829(18) Uani 0.581(8) 1 d . . P A 1
C25 C 0.1157(6) 0.6317(4) 1.0761(3) 0.0727(17) Uani 1 1 d . . . . .
H25A H 0.081364 0.674676 1.085618 0.087 Uiso 0.581(8) 1 calc R U P A 1
H25B H 0.133878 0.611519 1.123725 0.087 Uiso 0.581(8) 1 calc R U P A 1
H25C H 0.076627 0.652587 1.116521 0.087 Uiso 0.419(8) 1 calc R U P A 2
H25D H 0.170079 0.602210 1.098680 0.087 Uiso 0.419(8) 1 calc R U P A 2
Cl2 Cl 0.1855(4) 0.6932(3) 1.0335(2) 0.0728(17) Uani 0.419(8) 1 d . . 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
O1 C2 1.262(6) . ?
N1 C6 1.446(6) . ?
N1 C1 1.327(6) . ?
N1 C5 1.464(6) . ?
N2 C15 1.462(6) . ?
N2 C1 1.326(6) . ?
N2 C3 1.482(6) . ?
C21 C15 1.383(7) . ?
C21 C22 1.493(7) . ?
C21 C20 1.403(6) . ?
C7 C6 1.397(6) . ?
C7 C8 1.404(6) . ?
C7 C12 1.500(7) . ?
C15 C16 1.395(7) . ?
C6 C11 1.407(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 C8 1.391(8) . ?
C9 C14 1.501(6) . ?
C9 C10 1.387(7) . ?
C11 C10 1.397(6) . ?
C11 C13 1.513(7) . ?
C8 H8 0.9500 . ?
C1 C2 1.596(8) . ?
C16 C18 1.399(8) . ?
C16 C24 1.511(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.364(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C18 1.380(9) . ?
C19 C23 1.517(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.488(7) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.466(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 C2 1.352(13) 2_656 ?
Cl3 C25 1.729(7) . ?
Cl1 C25 1.708(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 Cl2 1.719(8) . ?

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
C6 N1 C5 115.2(4) . . ?
C1 N1 C6 124.5(4) . . ?
C1 N1 C5 120.2(4) . . ?
C15 N2 C3 112.1(3) . . ?
C1 N2 C15 123.9(4) . . ?
C1 N2 C3 122.6(4) . . ?
C15 C21 C22 123.1(4) . . ?
C15 C21 C20 117.4(5) . . ?
C20 C21 C22 119.5(5) . . ?
C6 C7 C8 117.3(5) . . ?
C6 C7 C12 121.7(4) . . ?
C8 C7 C12 120.9(4) . . ?
C21 C15 N2 117.4(4) . . ?
C21 C15 C16 122.3(4) . . ?
C16 C15 N2 119.5(4) . . ?
C7 C6 N1 118.0(4) . . ?
C7 C6 C11 122.8(4) . . ?
C11 C6 N1 118.6(4) . . ?
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 . . ?
C8 C9 C14 120.4(5) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 C14 120.6(5) . . ?
C6 C11 C13 122.6(4) . . ?
C10 C11 C6 117.0(4) . . ?
C10 C11 C13 120.4(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
N1 C1 C2 114.1(4) . . ?
N2 C1 N1 120.6(4) . . ?
N2 C1 C2 124.1(4) . . ?
C15 C16 C18 117.4(5) . . ?
C15 C16 C24 122.1(5) . . ?
C18 C16 C24 120.5(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.3(5) . . ?
C19 C20 H20 118.8 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 C23 120.2(6) . . ?
C18 C19 C23 121.1(5) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.6(4) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C16 C18 H18 119.1 . . ?
C19 C18 C16 121.8(5) . . ?
C19 C18 H18 119.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C4 111.5(6) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C2 C1 122.6(6) . . ?
O1 C2 C2 124.1(8) . 2_656 ?
C2 C2 C1 112.8(6) 2_656 . ?
Cl3 C25 H25A 108.7 . . ?
Cl3 C25 H25B 108.7 . . ?
Cl3 C25 H25C 106.6 . . ?
Cl3 C25 H25D 106.6 . . ?
Cl1 C25 Cl3 114.0(4) . . ?
Cl1 C25 H25A 108.7 . . ?
Cl1 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
H25C C25 H25D 106.6 . . ?
Cl2 C25 Cl3 122.8(4) . . ?
Cl2 C25 H25C 106.6 . . ?
Cl2 C25 H25D 106.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C11 C10 174.2(4) . . . . ?
N1 C6 C11 C13 -5.7(7) . . . . ?
N1 C1 C2 O1 -43.1(7) . . . . ?
N1 C1 C2 C2 128.7(4) . . . 2_656 ?
N1 C5 C4 C3 -56.8(7) . . . . ?
N2 C15 C16 C18 171.1(4) . . . . ?
N2 C15 C16 C24 -9.0(7) . . . . ?
N2 C1 C2 O1 124.5(6) . . . . ?
N2 C1 C2 C2 -63.6(5) . . . 2_656 ?
N2 C3 C4 C5 50.5(7) . . . . ?
C21 C15 C16 C18 1.8(7) . . . . ?
C21 C15 C16 C24 -178.3(5) . . . . ?
C21 C20 C19 C18 0.9(7) . . . . ?
C21 C20 C19 C23 -179.0(5) . . . . ?
C7 C6 C11 C10 2.8(7) . . . . ?
C7 C6 C11 C13 -177.2(5) . . . . ?
C15 N2 C1 N1 162.1(4) . . . . ?
C15 N2 C1 C2 -4.8(8) . . . . ?
C15 N2 C3 C4 171.0(5) . . . . ?
C15 C21 C20 C19 -1.3(6) . . . . ?
C15 C16 C18 C19 -2.2(8) . . . . ?
C6 N1 C1 N2 172.0(5) . . . . ?
C6 N1 C1 C2 -19.9(7) . . . . ?
C6 N1 C5 C4 -141.1(5) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C6 C11 C10 C9 -2.0(7) . . . . ?
C22 C21 C15 N2 9.1(6) . . . . ?
C22 C21 C15 C16 178.6(4) . . . . ?
C22 C21 C20 C19 179.9(4) . . . . ?
C8 C7 C6 N1 -173.2(4) . . . . ?
C8 C7 C6 C11 -1.7(7) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C1 N1 C6 C7 -85.3(6) . . . . ?
C1 N1 C6 C11 102.8(6) . . . . ?
C1 N1 C5 C4 33.9(8) . . . . ?
C1 N2 C15 C21 -74.5(6) . . . . ?
C1 N2 C15 C16 115.8(5) . . . . ?
C1 N2 C3 C4 -22.0(7) . . . . ?
C20 C21 C15 N2 -169.6(4) . . . . ?
C20 C21 C15 C16 -0.1(7) . . . . ?
C20 C19 C18 C16 0.9(8) . . . . ?
C12 C7 C6 N1 4.4(6) . . . . ?
C12 C7 C6 C11 175.9(4) . . . . ?
C12 C7 C8 C9 -177.7(4) . . . . ?
C14 C9 C8 C7 179.9(4) . . . . ?
C14 C9 C10 C11 -178.8(5) . . . . ?
C3 N2 C15 C21 92.3(5) . . . . ?
C3 N2 C15 C16 -77.5(5) . . . . ?
C3 N2 C1 N1 -3.2(7) . . . . ?
C3 N2 C1 C2 -170.1(5) . . . . ?
C10 C9 C8 C7 0.8(7) . . . . ?
C13 C11 C10 C9 177.9(5) . . . . ?
C5 N1 C6 C7 89.5(6) . . . . ?
C5 N1 C6 C11 -82.4(6) . . . . ?
C5 N1 C1 N2 -2.6(8) . . . . ?
C5 N1 C1 C2 165.5(5) . . . . ?
C24 C16 C18 C19 177.9(5) . . . . ?
C23 C19 C18 C16 -179.2(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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2350848'
loop_
_audit_author_name
_audit_author_address
'Yuna Song'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl1, C50 H60 N4 O2, C H2 Cl2'
_chemical_formula_sum            'C51 H62 Cl3 N4 O2'
_chemical_formula_weight         869.39
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.837(2)
_cell_length_b                   21.536(4)
_cell_length_c                   22.074(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.33(3)
_cell_angle_gamma                90
_cell_volume                     5109.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10632
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      1.326
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20010
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.201
_diffrn_reflns_theta_min         1.326
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6068
_reflns_number_total             10632
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10632
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.141
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2906
_refine_ls_wR_factor_ref         0.3294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C51 \\sim Cl4-C52
 with sigma of 0.02
 C51-Cl5 \\sim C52-Cl6
 with sigma of 0.02
 Cl3-Cl5 \\sim Cl4-Cl6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
4. Others
 Sof(Cl6)=Sof(C52)=Sof(H53A)=Sof(H53B)=Sof(Cl4)=1-FVAR(1)
 Sof(Cl3)=Sof(C51)=Sof(H52A)=Sof(H52B)=Sof(Cl5)=FVAR(1)
 Sof(Cl1)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C30(H18), C27(H15), C18(H31), C15(H28)
5.b Secondary CH2 refined with riding coordinates:
 C51(H52A,H52B), C52(H53A,H53B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H4), C6(H5), C37(H45), C35(H47), C7(H7), C8(H8), C44(H38), C25(H13),
 C46(H36), C23(H11), C24(H12), C13(H25), C12(H24), C11(H23)
5.d Idealised Me refined as rotating group:
 C39(H49A,H49B,H49C), C50(H41A,H41B,H41C), C41(H51A,H51B,H51C), C40(H50A,H50B,
 H50C), C32(H20A,H20B,H20C), C29(H16A,H16B,H16C), C48(H40A,H40B,H40C), C28(H17A,
 H17B,H17C), C16(H29A,H29B,H29C), C31(H19A,H19B,H19C), C49(H42A,H42B,H42C),
 C19(H32A,H32B,H32C), C20(H33A,H33B,H33C), C17(H30A,H30B,H30C)
;
_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 0.70235(9) 0.79115(4) 0.32836(6) 0.0580(4) Uani 0.766(3) 1 d . . P A 1
O2 O 0.3380(2) 0.49583(11) 0.33942(11) 0.0621(6) Uani 1 1 d . . . . .
O1 O 0.2732(2) 0.54067(12) 0.18489(11) 0.0667(7) Uani 1 1 d . . . . .
N1 N 0.0472(2) 0.48720(12) 0.25025(12) 0.0506(6) Uani 1 1 d . . . . .
N2 N 0.1535(2) 0.41260(12) 0.21692(12) 0.0506(6) Uani 1 1 d . . . . .
N3 N 0.4818(3) 0.61173(12) 0.33324(13) 0.0579(7) Uani 1 1 d . . . . .
N4 N 0.5293(2) 0.57807(12) 0.24684(13) 0.0570(7) Uani 1 1 d . . . . .
C1 C 0.1608(3) 0.47112(14) 0.23772(14) 0.0474(7) Uani 1 1 d . . . . .
C3 C 0.3504(3) 0.52327(14) 0.29002(15) 0.0515(7) Uani 1 1 d . . . . .
C2 C 0.2683(3) 0.51452(14) 0.23567(15) 0.0514(8) Uani 1 1 d . . . . .
C4 C 0.4512(3) 0.56943(13) 0.28939(15) 0.0509(8) Uani 1 1 d . . . . .
C43 C 0.5504(3) 0.53670(15) 0.19741(17) 0.0581(8) Uani 1 1 d . . . . .
C6 C -0.0332(3) 0.43836(16) 0.23622(15) 0.0571(8) Uani 1 1 d . . . . .
H4 H -0.1193 0.4378 0.2404 0.069 Uiso 1 1 calc R . . . .
C44 C 0.6063(3) 0.47965(15) 0.21305(17) 0.0565(8) Uani 1 1 d . . . . .
C34 C 0.4194(3) 0.62357(14) 0.38640(15) 0.0544(8) Uani 1 1 d . . . . .
C9 C 0.0134(3) 0.54536(16) 0.27708(16) 0.0552(8) Uani 1 1 d . . . . .
C27 C 0.2566(3) 0.37817(14) 0.19938(17) 0.0559(8) Uani 1 1 d . . . . .
C5 C 0.0323(3) 0.39149(15) 0.21549(15) 0.0543(8) Uani 1 1 d . . . . .
H5 H 0.0015 0.3518 0.2024 0.065 Uiso 1 1 calc R . . . .
C46 C 0.6145(3) 0.46162(15) 0.10528(18) 0.0602(9) Uani 1 1 d . . . . .
C39 C 0.3209(3) 0.66491(15) 0.38046(16) 0.0603(9) Uani 1 1 d . . . . .
C26 C 0.2696(3) 0.37714(16) 0.13730(18) 0.0648(10) Uani 1 1 d . . . . .
C48 C 0.5260(3) 0.55807(15) 0.13760(17) 0.0595(9) Uani 1 1 d . . . . .
C14 C -0.0215(3) 0.59494(16) 0.23790(17) 0.0599(9) Uani 1 1 d . . . . .
C45 C 0.6370(3) 0.44287(15) 0.16576(17) 0.0587(8) Uani 1 1 d . . . . .
H45 H 0.6746 0.4036 0.1750 0.070 Uiso 1 1 calc R . . . .
C10 C 0.0128(3) 0.54657(17) 0.33986(17) 0.0608(9) Uani 1 1 d . . . . .
C35 C 0.4699(4) 0.59704(17) 0.44162(18) 0.0700(10) Uani 1 1 d . . . . .
C47 C 0.5588(3) 0.51911(16) 0.09211(18) 0.0626(9) Uani 1 1 d . . . . .
H47 H 0.5426 0.5321 0.0507 0.075 Uiso 1 1 calc R . . . .
C7 C 0.5791(3) 0.64844(17) 0.31836(19) 0.0668(10) Uani 1 1 d . . . . .
H7 H 0.6175 0.6820 0.3415 0.080 Uiso 1 1 calc R . . . .
C18 C -0.0195(3) 0.59171(17) 0.17058(18) 0.0646(9) Uani 1 1 d . . . . .
H18 H 0.0223 0.5521 0.1612 0.077 Uiso 1 1 calc R . . . .
C8 C 0.6080(3) 0.62720(17) 0.2649(2) 0.0711(10) Uani 1 1 d . . . . .
H8 H 0.6714 0.6431 0.2432 0.085 Uiso 1 1 calc R . . . .
C49 C 0.6369(3) 0.45876(19) 0.27839(18) 0.0712(10) Uani 1 1 d . . . . .
H49A H 0.6911 0.4895 0.3012 0.107 Uiso 1 1 calc GR . . . .
H49B H 0.6795 0.4186 0.2795 0.107 Uiso 1 1 calc GR . . . .
H49C H 0.5599 0.4546 0.2970 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.0532(4) 0.49122(19) 0.38121(17) 0.0686(10) Uani 1 1 d . . . . .
H15 H 0.1018 0.4624 0.3577 0.082 Uiso 1 1 calc R . . . .
C22 C 0.3360(4) 0.34832(16) 0.2448(2) 0.0715(11) Uani 1 1 d . . . . .
C41 C 0.2712(4) 0.69180(19) 0.31984(18) 0.0781(12) Uani 1 1 d . . . . .
H41A H 0.1978 0.7172 0.3242 0.117 Uiso 1 1 calc GR . . . .
H41B H 0.2480 0.6581 0.2907 0.117 Uiso 1 1 calc GR . . . .
H41C H 0.3352 0.7177 0.3048 0.117 Uiso 1 1 calc GR . . . .
C51 C 0.6516(4) 0.42112(18) 0.05603(19) 0.0735(10) Uani 1 1 d . . . . .
H51A H 0.7251 0.3968 0.0720 0.110 Uiso 1 1 calc GR . . . .
H51B H 0.6711 0.4469 0.0219 0.110 Uiso 1 1 calc GR . . . .
H51C H 0.5830 0.3929 0.0418 0.110 Uiso 1 1 calc GR . . . .
C38 C 0.2690(4) 0.67919(17) 0.43345(18) 0.0704(10) Uani 1 1 d . . . . .
H38 H 0.1995 0.7064 0.4308 0.084 Uiso 1 1 calc R . . . .
C37 C 0.3154(4) 0.65509(18) 0.48931(19) 0.0754(11) Uani 1 1 d . . . . .
C13 C -0.0635(3) 0.64817(18) 0.2653(2) 0.0742(11) Uani 1 1 d . . . . .
H13 H -0.0889 0.6833 0.2408 0.089 Uiso 1 1 calc R . . . .
C50 C 0.4680(4) 0.62009(16) 0.1225(2) 0.0720(10) Uani 1 1 d . . . . .
H50A H 0.5311 0.6526 0.1308 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.4010 0.6272 0.1476 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.4339 0.6211 0.0792 0.108 Uiso 1 1 calc GR . . . .
C36 C 0.4135(4) 0.61389(19) 0.49219(19) 0.0777(12) Uani 1 1 d . . . . .
H36 H 0.4439 0.5962 0.5306 0.093 Uiso 1 1 calc R . . . .
C11 C -0.0297(4) 0.6006(2) 0.36439(19) 0.0731(11) Uani 1 1 d . . . . .
H11 H -0.0319 0.6031 0.4072 0.088 Uiso 1 1 calc R . . . .
C31 C 0.1771(4) 0.4076(2) 0.08942(18) 0.0735(11) Uani 1 1 d . . . . .
H31 H 0.1204 0.4337 0.1113 0.088 Uiso 1 1 calc R . . . .
C12 C -0.0685(4) 0.6503(2) 0.3284(2) 0.0809(12) Uani 1 1 d . . . . .
H12 H -0.0990 0.6864 0.3462 0.097 Uiso 1 1 calc R . . . .
C25 C 0.3734(4) 0.34556(19) 0.1211(3) 0.0881(14) Uani 1 1 d . . . . .
H25 H 0.3858 0.3430 0.0793 0.106 Uiso 1 1 calc R . . . .
C20 C -0.1540(4) 0.5907(2) 0.1370(2) 0.0860(12) Uani 1 1 d . . . . .
H20A H -0.2007 0.5569 0.1532 0.129 Uiso 1 1 calc GR . . . .
H20B H -0.1517 0.5842 0.0932 0.129 Uiso 1 1 calc GR . . . .
H20C H -0.1947 0.6304 0.1433 0.129 Uiso 1 1 calc GR . . . .
C16 C 0.1368(4) 0.5108(2) 0.43794(19) 0.0836(12) Uani 1 1 d . . . . .
H16A H 0.2064 0.5351 0.4263 0.125 Uiso 1 1 calc GR . . . .
H16B H 0.1688 0.4738 0.4606 0.125 Uiso 1 1 calc GR . . . .
H16C H 0.0893 0.5361 0.4637 0.125 Uiso 1 1 calc GR . . . .
C28 C 0.3095(5) 0.34549(19) 0.3101(2) 0.0890(14) Uani 1 1 d . . . . .
H28 H 0.2667 0.3850 0.3187 0.107 Uiso 1 1 calc R . . . .
C40 C 0.5752(4) 0.5524(2) 0.4444(2) 0.0927(14) Uani 1 1 d . . . . .
H40A H 0.6008 0.5403 0.4870 0.139 Uiso 1 1 calc GR . . . .
H40B H 0.6454 0.5720 0.4279 0.139 Uiso 1 1 calc GR . . . .
H40C H 0.5489 0.5155 0.4202 0.139 Uiso 1 1 calc GR . . . .
C17 C -0.0607(4) 0.4549(2) 0.3984(2) 0.0878(13) Uani 1 1 d . . . . .
H17A H -0.1128 0.4828 0.4194 0.132 Uiso 1 1 calc GR . . . .
H17B H -0.0322 0.4203 0.4254 0.132 Uiso 1 1 calc GR . . . .
H17C H -0.1092 0.4388 0.3612 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.4575(4) 0.3182(2) 0.1648(3) 0.0979(17) Uani 1 1 d . . . . .
H24 H 0.5290 0.2985 0.1529 0.118 Uiso 1 1 calc R . . . .
C23 C 0.4403(4) 0.31871(18) 0.2252(3) 0.0959(17) Uani 1 1 d . . . . .
H23 H 0.4994 0.2989 0.2544 0.115 Uiso 1 1 calc R . . . .
C29 C 0.2193(5) 0.2925(2) 0.3175(2) 0.0916(14) Uani 1 1 d . . . . .
H29A H 0.2584 0.2529 0.3092 0.137 Uiso 1 1 calc GR . . . .
H29B H 0.1435 0.2981 0.2887 0.137 Uiso 1 1 calc GR . . . .
H29C H 0.1980 0.2924 0.3593 0.137 Uiso 1 1 calc GR . . . .
C19 C 0.0524(4) 0.6461(2) 0.1459(2) 0.0915(14) Uani 1 1 d . . . . .
H19A H 0.0132 0.6854 0.1549 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.0508 0.6417 0.1016 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.1388 0.6456 0.1655 0.137 Uiso 1 1 calc GR . . . .
C42 C 0.2621(6) 0.6720(2) 0.5462(2) 0.1031(15) Uani 1 1 d . . . . .
H42A H 0.3025 0.7098 0.5637 0.155 Uiso 1 1 calc GR . . . .
H42B H 0.2764 0.6380 0.5758 0.155 Uiso 1 1 calc GR . . . .
H42C H 0.1725 0.6793 0.5365 0.155 Uiso 1 1 calc GR . . . .
C32 C 0.0972(5) 0.3588(3) 0.0528(2) 0.1051(17) Uani 1 1 d . . . . .
H32A H 0.0269 0.3791 0.0282 0.158 Uiso 1 1 calc GR . . . .
H32B H 0.0659 0.3291 0.0808 0.158 Uiso 1 1 calc GR . . . .
H32C H 0.1475 0.3367 0.0258 0.158 Uiso 1 1 calc GR . . . .
C33 C 0.2387(6) 0.4503(3) 0.0476(2) 0.1087(17) Uani 1 1 d . . . . .
H33A H 0.2942 0.4261 0.0250 0.163 Uiso 1 1 calc GR . . . .
H33B H 0.2869 0.4821 0.0720 0.163 Uiso 1 1 calc GR . . . .
H33C H 0.1747 0.4703 0.0187 0.163 Uiso 1 1 calc GR . . . .
C30 C 0.4230(7) 0.3398(2) 0.3569(3) 0.151(3) Uani 1 1 d . . . . .
H30A H 0.3985 0.3435 0.3980 0.227 Uiso 1 1 calc GR . . . .
H30B H 0.4822 0.3728 0.3505 0.227 Uiso 1 1 calc GR . . . .
H30C H 0.4622 0.2993 0.3526 0.227 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.9407(4) 0.74131(19) 0.49519(14) 0.1794(19) Uani 0.658(4) 1 d D . P B 1
C52 C 0.7922(11) 0.7582(5) 0.4856(5) 0.131(4) Uani 0.658(4) 1 d D . P B 1
H52A H 0.7752 0.7771 0.4445 0.157 Uiso 0.658(4) 1 calc R . P B 1
H52B H 0.7813 0.7917 0.5152 0.157 Uiso 0.658(4) 1 calc R . P B 1
Cl4 Cl 0.6740(8) 0.7069(3) 0.49075(19) 0.315(5) Uani 0.658(4) 1 d D . P B 1
Cl6 Cl 0.7044(4) 0.79133(16) 0.52655(16) 0.0925(14) Uani 0.342(4) 1 d D . P B 2
C53 C 0.716(2) 0.7362(6) 0.4720(8) 0.170(11) Uani 0.342(4) 1 d D U P B 2
H53A H 0.6329 0.7179 0.4606 0.204 Uiso 0.342(4) 1 calc R . P B 2
H53B H 0.7399 0.7573 0.4353 0.204 Uiso 0.342(4) 1 calc R . P B 2
Cl5 Cl 0.8149(9) 0.6792(3) 0.4895(3) 0.175(4) Uani 0.342(4) 1 d D . P B 2
Cl2 Cl -0.2671(4) 0.7604(3) 0.1945(2) 0.099(2) Uani 0.234(3) 1 d . . 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
O2 C3 1.262(4) . ?
O1 C2 1.262(4) . ?
N1 C1 1.341(4) . ?
N1 C6 1.376(4) . ?
N1 C9 1.452(4) . ?
N2 C1 1.340(4) . ?
N2 C27 1.435(4) . ?
N2 C5 1.386(4) . ?
N3 C4 1.340(4) . ?
N3 C34 1.450(5) . ?
N3 C7 1.390(4) . ?
N4 C4 1.355(4) . ?
N4 C43 1.449(4) . ?
N4 C8 1.386(4) . ?
C1 C2 1.499(4) . ?
C3 C2 1.412(5) . ?
C3 C4 1.478(4) . ?
C43 C44 1.393(5) . ?
C43 C48 1.391(5) . ?
C6 H4 0.9500 . ?
C6 C5 1.347(5) . ?
C44 C45 1.385(5) . ?
C44 C49 1.507(5) . ?
C34 C39 1.383(5) . ?
C34 C35 1.393(5) . ?
C9 C14 1.395(5) . ?
C9 C10 1.387(5) . ?
C27 C26 1.395(5) . ?
C27 C22 1.392(5) . ?
C5 H5 0.9500 . ?
C46 C45 1.386(5) . ?
C46 C47 1.392(5) . ?
C46 C51 1.488(5) . ?
C39 C41 1.494(5) . ?
C39 C38 1.395(5) . ?
C26 C31 1.511(6) . ?
C26 C25 1.399(6) . ?
C48 C47 1.389(5) . ?
C48 C50 1.496(5) . ?
C14 C18 1.490(5) . ?
C14 C13 1.399(5) . ?
C45 H45 0.9500 . ?
C10 C15 1.531(5) . ?
C10 C11 1.386(5) . ?
C35 C36 1.387(6) . ?
C35 C40 1.487(6) . ?
C47 H47 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.339(6) . ?
C18 H18 1.0000 . ?
C18 C20 1.549(5) . ?
C18 C19 1.544(5) . ?
C8 H8 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.509(5) . ?
C15 C17 1.548(6) . ?
C22 C28 1.506(7) . ?
C22 C23 1.413(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.373(6) . ?
C37 C36 1.380(6) . ?
C37 C42 1.493(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.402(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 H36 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.368(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.528(6) . ?
C31 C33 1.516(6) . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.372(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.525(7) . ?
C28 C30 1.507(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.370(8) . ?
C23 H23 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl3 C52 1.637(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 Cl4 1.705(11) . ?
Cl6 C53 1.707(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 Cl5 1.640(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
C1 N1 C6 109.1(3) . . ?
C1 N1 C9 126.4(2) . . ?
C6 N1 C9 124.5(3) . . ?
C1 N2 C27 124.3(3) . . ?
C1 N2 C5 109.3(3) . . ?
C5 N2 C27 126.3(3) . . ?
C4 N3 C34 127.3(3) . . ?
C4 N3 C7 110.0(3) . . ?
C7 N3 C34 122.5(3) . . ?
C4 N4 C43 127.6(3) . . ?
C4 N4 C8 108.7(3) . . ?
C8 N4 C43 122.4(3) . . ?
N1 C1 C2 125.7(3) . . ?
N2 C1 N1 107.3(3) . . ?
N2 C1 C2 126.0(3) . . ?
O2 C3 C2 123.2(3) . . ?
O2 C3 C4 118.9(3) . . ?
C2 C3 C4 117.9(3) . . ?
O1 C2 C1 115.2(3) . . ?
O1 C2 C3 127.0(3) . . ?
C3 C2 C1 117.7(3) . . ?
N3 C4 N4 106.7(3) . . ?
N3 C4 C3 124.5(3) . . ?
N4 C4 C3 128.8(3) . . ?
C44 C43 N4 117.4(3) . . ?
C48 C43 N4 118.8(3) . . ?
C48 C43 C44 123.4(3) . . ?
N1 C6 H4 126.2 . . ?
C5 C6 N1 107.7(3) . . ?
C5 C6 H4 126.2 . . ?
C43 C44 C49 122.4(3) . . ?
C45 C44 C43 117.1(3) . . ?
C45 C44 C49 120.4(3) . . ?
C39 C34 N3 118.0(3) . . ?
C39 C34 C35 124.0(4) . . ?
C35 C34 N3 117.7(3) . . ?
C14 C9 N1 118.0(3) . . ?
C10 C9 N1 117.2(3) . . ?
C10 C9 C14 124.7(3) . . ?
C26 C27 N2 116.9(3) . . ?
C22 C27 N2 118.4(3) . . ?
C22 C27 C26 124.7(3) . . ?
N2 C5 H5 126.7 . . ?
C6 C5 N2 106.6(3) . . ?
C6 C5 H5 126.7 . . ?
C45 C46 C47 118.6(3) . . ?
C45 C46 C51 120.1(3) . . ?
C47 C46 C51 121.3(4) . . ?
C34 C39 C41 121.4(3) . . ?
C34 C39 C38 116.8(3) . . ?
C38 C39 C41 121.8(3) . . ?
C27 C26 C31 122.6(3) . . ?
C27 C26 C25 116.4(4) . . ?
C25 C26 C31 121.0(4) . . ?
C43 C48 C50 122.1(3) . . ?
C47 C48 C43 116.8(3) . . ?
C47 C48 C50 121.1(3) . . ?
C9 C14 C18 123.0(3) . . ?
C9 C14 C13 115.9(4) . . ?
C13 C14 C18 121.1(3) . . ?
C44 C45 C46 122.0(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C9 C10 C15 122.9(3) . . ?
C11 C10 C9 116.8(4) . . ?
C11 C10 C15 120.3(3) . . ?
C34 C35 C40 121.0(4) . . ?
C36 C35 C34 115.6(4) . . ?
C36 C35 C40 123.4(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
N3 C7 H7 126.8 . . ?
C8 C7 N3 106.5(3) . . ?
C8 C7 H7 126.8 . . ?
C14 C18 H18 108.2 . . ?
C14 C18 C20 110.2(3) . . ?
C14 C18 C19 112.9(3) . . ?
C20 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C19 C18 C20 109.2(3) . . ?
N4 C8 H8 126.0 . . ?
C7 C8 N4 108.1(3) . . ?
C7 C8 H8 126.0 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C10 C15 H15 107.6 . . ?
C10 C15 C17 111.2(3) . . ?
C16 C15 C10 111.9(3) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 110.5(3) . . ?
C17 C15 H15 107.6 . . ?
C27 C22 C28 122.2(4) . . ?
C27 C22 C23 115.6(4) . . ?
C23 C22 C28 122.2(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C38 H38 119.0 . . ?
C37 C38 C39 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 C42 121.8(4) . . ?
C36 C37 C42 119.8(4) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 C36 H36 118.4 . . ?
C37 C36 C35 123.2(4) . . ?
C37 C36 H36 118.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C26 C31 H31 107.4 . . ?
C26 C31 C32 110.6(4) . . ?
C26 C31 C33 112.7(4) . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C33 C31 C32 111.0(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
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 . . ?
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 . . ?
C22 C28 H28 107.3 . . ?
C22 C28 C29 109.6(3) . . ?
C22 C28 C30 114.9(5) . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
C30 C28 C29 110.1(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
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 . . ?
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 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl3 C52 H52A 105.9 . . ?
Cl3 C52 H52B 105.9 . . ?
Cl3 C52 Cl4 125.6(8) . . ?
H52A C52 H52B 106.2 . . ?
Cl4 C52 H52A 105.9 . . ?
Cl4 C52 H52B 105.9 . . ?
Cl6 C53 H53A 107.9 . . ?
Cl6 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
Cl5 C53 Cl6 117.5(11) . . ?
Cl5 C53 H53A 107.9 . . ?
Cl5 C53 H53B 107.9 . . ?

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 C3 C2 O1 179.0(3) . . . . ?
O2 C3 C2 C1 0.9(5) . . . . ?
O2 C3 C4 N3 -42.2(5) . . . . ?
O2 C3 C4 N4 137.7(3) . . . . ?
N1 C1 C2 O1 -87.1(4) . . . . ?
N1 C1 C2 C3 91.1(4) . . . . ?
N1 C6 C5 N2 -0.2(4) . . . . ?
N1 C9 C14 C18 -3.1(5) . . . . ?
N1 C9 C14 C13 174.7(3) . . . . ?
N1 C9 C10 C15 3.7(4) . . . . ?
N1 C9 C10 C11 -174.7(3) . . . . ?
N2 C1 C2 O1 79.9(4) . . . . ?
N2 C1 C2 C3 -101.8(4) . . . . ?
N2 C27 C26 C31 -3.1(5) . . . . ?
N2 C27 C26 C25 177.5(3) . . . . ?
N2 C27 C22 C28 6.5(5) . . . . ?
N2 C27 C22 C23 -175.9(3) . . . . ?
N3 C34 C39 C41 6.2(5) . . . . ?
N3 C34 C39 C38 -175.1(3) . . . . ?
N3 C34 C35 C36 174.7(3) . . . . ?
N3 C34 C35 C40 -6.8(5) . . . . ?
N3 C7 C8 N4 0.2(4) . . . . ?
N4 C43 C44 C45 -174.0(3) . . . . ?
N4 C43 C44 C49 4.0(5) . . . . ?
N4 C43 C48 C47 174.0(3) . . . . ?
N4 C43 C48 C50 -5.7(5) . . . . ?
C1 N1 C6 C5 0.7(4) . . . . ?
C1 N1 C9 C14 87.9(4) . . . . ?
C1 N1 C9 C10 -94.9(4) . . . . ?
C1 N2 C27 C26 -96.8(4) . . . . ?
C1 N2 C27 C22 83.3(4) . . . . ?
C1 N2 C5 C6 -0.4(4) . . . . ?
C2 C3 C4 N3 134.5(3) . . . . ?
C2 C3 C4 N4 -45.6(5) . . . . ?
C4 N3 C34 C39 -87.3(4) . . . . ?
C4 N3 C34 C35 98.6(4) . . . . ?
C4 N3 C7 C8 -0.7(4) . . . . ?
C4 N4 C43 C44 -66.2(4) . . . . ?
C4 N4 C43 C48 120.2(4) . . . . ?
C4 N4 C8 C7 0.3(4) . . . . ?
C4 C3 C2 O1 2.4(5) . . . . ?
C4 C3 C2 C1 -175.6(3) . . . . ?
C43 N4 C4 N3 166.5(3) . . . . ?
C43 N4 C4 C3 -13.4(5) . . . . ?
C43 N4 C8 C7 -167.7(3) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C43 C48 C47 C46 -0.6(5) . . . . ?
C6 N1 C1 N2 -0.9(4) . . . . ?
C6 N1 C1 C2 168.1(3) . . . . ?
C6 N1 C9 C14 -95.2(4) . . . . ?
C6 N1 C9 C10 81.9(4) . . . . ?
C44 C43 C48 C47 0.8(5) . . . . ?
C44 C43 C48 C50 -178.8(3) . . . . ?
C34 N3 C4 N4 175.6(3) . . . . ?
C34 N3 C4 C3 -4.5(5) . . . . ?
C34 N3 C7 C8 -175.7(3) . . . . ?
C34 C39 C38 C37 2.0(6) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C9 N1 C1 N2 176.3(3) . . . . ?
C9 N1 C1 C2 -14.6(5) . . . . ?
C9 N1 C6 C5 -176.6(3) . . . . ?
C9 C14 C18 C20 109.4(4) . . . . ?
C9 C14 C18 C19 -128.3(4) . . . . ?
C9 C14 C13 C12 0.4(5) . . . . ?
C9 C10 C15 C16 135.2(4) . . . . ?
C9 C10 C15 C17 -100.6(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C27 N2 C1 N1 -179.0(3) . . . . ?
C27 N2 C1 C2 12.0(5) . . . . ?
C27 N2 C5 C6 179.4(3) . . . . ?
C27 C26 C31 C32 -106.2(4) . . . . ?
C27 C26 C31 C33 128.9(4) . . . . ?
C27 C26 C25 C24 -0.9(5) . . . . ?
C27 C22 C28 C29 82.7(4) . . . . ?
C27 C22 C28 C30 -152.7(4) . . . . ?
C27 C22 C23 C24 -2.3(5) . . . . ?
C5 N2 C1 N1 0.8(4) . . . . ?
C5 N2 C1 C2 -168.2(3) . . . . ?
C5 N2 C27 C26 83.4(4) . . . . ?
C5 N2 C27 C22 -96.5(4) . . . . ?
C39 C34 C35 C36 1.0(5) . . . . ?
C39 C34 C35 C40 179.4(4) . . . . ?
C39 C38 C37 C36 -2.3(6) . . . . ?
C39 C38 C37 C42 178.1(4) . . . . ?
C26 C27 C22 C28 -173.4(3) . . . . ?
C26 C27 C22 C23 4.2(5) . . . . ?
C26 C25 C24 C23 2.6(6) . . . . ?
C48 C43 C44 C45 -0.7(5) . . . . ?
C48 C43 C44 C49 177.2(3) . . . . ?
C14 C9 C10 C15 -179.3(3) . . . . ?
C14 C9 C10 C11 2.3(5) . . . . ?
C14 C13 C12 C11 1.4(6) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C10 C9 C14 C18 180.0(3) . . . . ?
C10 C9 C14 C13 -2.3(5) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C35 C34 C39 C41 179.9(4) . . . . ?
C35 C34 C39 C38 -1.3(5) . . . . ?
C47 C46 C45 C44 -0.3(5) . . . . ?
C7 N3 C4 N4 0.9(4) . . . . ?
C7 N3 C4 C3 -179.2(3) . . . . ?
C7 N3 C34 C39 86.8(4) . . . . ?
C7 N3 C34 C35 -87.3(4) . . . . ?
C18 C14 C13 C12 178.2(3) . . . . ?
C8 N4 C4 N3 -0.7(4) . . . . ?
C8 N4 C4 C3 179.3(3) . . . . ?
C8 N4 C43 C44 99.4(4) . . . . ?
C8 N4 C43 C48 -74.1(4) . . . . ?
C49 C44 C45 C46 -177.5(3) . . . . ?
C15 C10 C11 C12 -178.8(4) . . . . ?
C22 C27 C26 C31 176.8(3) . . . . ?
C22 C27 C26 C25 -2.6(5) . . . . ?
C41 C39 C38 C37 -179.3(4) . . . . ?
C51 C46 C45 C44 178.7(3) . . . . ?
C51 C46 C47 C48 -178.6(3) . . . . ?
C38 C37 C36 C35 2.0(6) . . . . ?
C13 C14 C18 C20 -68.2(4) . . . . ?
C13 C14 C18 C19 54.1(5) . . . . ?
C50 C48 C47 C46 179.0(3) . . . . ?
C11 C10 C15 C16 -46.4(5) . . . . ?
C11 C10 C15 C17 77.8(4) . . . . ?
C31 C26 C25 C24 179.7(4) . . . . ?
C25 C26 C31 C32 73.2(5) . . . . ?
C25 C26 C31 C33 -51.7(5) . . . . ?
C25 C24 C23 C22 -0.9(6) . . . . ?
C28 C22 C23 C24 175.2(4) . . . . ?
C40 C35 C36 C37 -179.7(4) . . . . ?
C23 C22 C28 C29 -94.7(5) . . . . ?
C23 C22 C28 C30 29.9(5) . . . . ?
C42 C37 C36 C35 -178.4(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_p21n_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2350851'
loop_
_audit_author_name
_audit_author_address
'Yuna Song'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C38 H54 N4 O2, H2 O'
_chemical_formula_sum            'C38 H56 Cl N4 O3'
_chemical_formula_weight         652.31
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.588(2)
_cell_length_b                   18.520(4)
_cell_length_c                   17.078(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90
_cell_volume                     3662.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23249
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.924
_cell_measurement_theta_min      1.623
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23249
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.924
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700000
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4605
_reflns_number_total             12437
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         12437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      0.884
_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)+(0.0898P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C2(0.61) C3(0.61) C39(0.39) C40(0.39)
3.a Free rotating group:
 O3(H3A,H3B)
3.b Ternary CH refined with riding coordinates:
 C33(H33), C21(H21), C24(H24), C36(H36)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C11(H11A,H11B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C31(H31), C17(H17), C30(H30), C19(H19), C18(H18)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C38(H38A,H38B,
 H38C), C35(H35A,H35B,H35C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C37(H37A,H37B,H37C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C7(H7A,
 H7B,H7C)
;
_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
Cl1 Cl -0.12231(6) 0.57808(3) 0.39960(4) 0.04679(19) Uani 1 1 d . . . . .
O2 O 0.57106(14) 0.53958(10) 0.83029(10) 0.0410(4) Uani 1 1 d . . . . .
O1 O 0.55768(13) 0.67271(9) 0.68348(10) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.42430(15) 0.68017(10) 0.85837(10) 0.0264(4) Uani 1 1 d . . . . .
N2 N 0.61641(14) 0.72135(10) 0.85990(10) 0.0258(4) Uani 1 1 d . . . . .
O3 O 0.03372(19) 0.58748(10) 0.55706(14) 0.0603(6) Uani 1 1 d G . . . .
H3A H 0.044600 0.544897 0.574389 0.090 Uiso 1 1 d G U . . .
H3B H -0.002473 0.585599 0.512874 0.090 Uiso 1 1 d G U . . .
C15 C 0.71597(18) 0.73347(13) 0.81082(13) 0.0302(5) Uani 1 1 d . . . . .
C1 C 0.53129(18) 0.67936(12) 0.83186(13) 0.0288(5) Uani 1 1 d . . . . .
C27 C 0.33413(18) 0.63499(13) 0.82091(13) 0.0308(5) Uani 1 1 d . . . . .
N4 N 0.64792(19) 0.53107(13) 0.62023(16) 0.0552(7) Uani 1 1 d . . . . .
N3 N 0.51028(19) 0.47111(15) 0.66964(14) 0.0565(7) Uani 1 1 d . . . . .
C32 C 0.29563(19) 0.57450(14) 0.86064(14) 0.0338(5) Uani 1 1 d . . . . .
C33 C 0.3410(2) 0.55321(14) 0.94113(14) 0.0373(6) Uani 1 1 d . . . . .
H33 H 0.412566 0.581998 0.953012 0.045 Uiso 1 1 calc R U . . .
C16 C 0.81376(19) 0.68977(13) 0.82155(13) 0.0309(5) Uani 1 1 d . . . . .
C14 C 0.6191(2) 0.76320(13) 0.93436(13) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.582533 0.810880 0.924883 0.038 Uiso 1 1 calc R U . . .
H14B H 0.700331 0.771477 0.951964 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8279(2) 0.63318(13) 0.88498(14) 0.0337(5) Uani 1 1 d . . . . .
H21 H 0.752549 0.628033 0.911144 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5563(2) 0.72412(14) 0.99857(13) 0.0353(6) Uani 1 1 d . . . . .
H13A H 0.572140 0.671724 0.994861 0.042 Uiso 1 1 calc R U . . .
H13B H 0.587095 0.741025 1.050215 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2835(2) 0.65933(14) 0.74929(14) 0.0364(6) Uani 1 1 d . . . . .
C11 C 0.38132(19) 0.73887(13) 0.90939(13) 0.0312(5) Uani 1 1 d . . . . .
H11A H 0.295948 0.736517 0.908924 0.037 Uiso 1 1 calc R U . . .
H11B H 0.402833 0.785942 0.886646 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4268(2) 0.73611(14) 0.99376(13) 0.0340(6) Uani 1 1 d . . . . .
H12A H 0.408372 0.782016 1.020224 0.041 Uiso 1 1 calc R U . . .
H12B H 0.388066 0.696486 1.021483 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7088(2) 0.79066(15) 0.75749(14) 0.0395(6) Uani 1 1 d . . . . .
C5 C 0.5393(2) 0.43547(14) 0.60266(15) 0.0412(6) Uani 1 1 d . . . . .
C6 C 0.6251(2) 0.47254(14) 0.57106(16) 0.0426(6) Uani 1 1 d . . . . .
C29 C 0.1956(2) 0.61635(16) 0.71604(16) 0.0449(7) Uani 1 1 d . . . . .
H29 H 0.160520 0.629896 0.667083 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3726(2) 0.47359(14) 0.94855(16) 0.0462(7) Uani 1 1 d . . . . .
H34A H 0.304619 0.444001 0.935055 0.069 Uiso 1 1 calc R U . . .
H34B H 0.399091 0.463246 1.002542 0.069 Uiso 1 1 calc R U . . .
H34C H 0.434354 0.462294 0.912823 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2060(2) 0.53491(15) 0.82447(17) 0.0440(7) Uani 1 1 d . . . . .
H31 H 0.177197 0.493456 0.850052 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6093(2) 0.84376(15) 0.75314(16) 0.0436(7) Uani 1 1 d . . . . .
H24 H 0.545675 0.823484 0.784497 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9188(2) 0.65642(16) 0.94638(15) 0.0483(7) Uani 1 1 d . . . . .
H23A H 0.994114 0.659556 0.922369 0.072 Uiso 1 1 calc R U . . .
H23B H 0.922596 0.620935 0.988959 0.072 Uiso 1 1 calc R U . . .
H23C H 0.898110 0.703750 0.967370 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9045(2) 0.70211(16) 0.77100(14) 0.0411(6) Uani 1 1 d . . . . .
H17 H 0.972277 0.673354 0.775404 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1587(2) 0.55458(16) 0.75284(18) 0.0485(7) Uani 1 1 d . . . . .
H30 H 0.100210 0.525543 0.728387 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3143(2) 0.72971(15) 0.71081(14) 0.0408(6) Uani 1 1 d . . . . .
H36 H 0.391778 0.744916 0.732567 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8019(2) 0.79996(18) 0.70943(16) 0.0545(8) Uani 1 1 d . . . . .
H19 H 0.800032 0.837916 0.671987 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8602(2) 0.55985(15) 0.85143(19) 0.0517(7) Uani 1 1 d . . . . .
H22A H 0.796856 0.542298 0.816864 0.078 Uiso 1 1 calc R U . . .
H22B H 0.874006 0.525455 0.894359 0.078 Uiso 1 1 calc R U . . .
H22C H 0.930308 0.564711 0.821526 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2276(2) 0.78845(16) 0.73090(17) 0.0504(7) Uani 1 1 d . . . . .
H38A H 0.149982 0.773730 0.712615 0.076 Uiso 1 1 calc R U . . .
H38B H 0.248435 0.833681 0.705194 0.076 Uiso 1 1 calc R U . . .
H38C H 0.228847 0.795624 0.787779 0.076 Uiso 1 1 calc R U . . .
C35 C 0.2520(2) 0.57330(17) 1.00222(17) 0.0519(8) Uani 1 1 d . . . . .
H35A H 0.235151 0.625083 0.998801 0.078 Uiso 1 1 calc R U . . .
H35B H 0.283388 0.561818 1.054816 0.078 Uiso 1 1 calc R U . . .
H35C H 0.180818 0.545795 0.991908 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4779(3) 0.36764(16) 0.57703(18) 0.0561(8) Uani 1 1 d . . . . .
H8A H 0.501882 0.327801 0.611730 0.084 Uiso 1 1 calc R U . . .
H8B H 0.497544 0.356077 0.523122 0.084 Uiso 1 1 calc R U . . .
H8C H 0.394352 0.374745 0.579497 0.084 Uiso 1 1 calc R U . . .
C18 C 0.8959(2) 0.75563(18) 0.71500(16) 0.0550(8) Uani 1 1 d . . . . .
H18 H 0.956570 0.761766 0.679644 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5612(2) 0.85529(17) 0.66893(16) 0.0517(8) Uani 1 1 d . . . . .
H25A H 0.619427 0.879561 0.638098 0.078 Uiso 1 1 calc R U . . .
H25B H 0.491532 0.885218 0.669872 0.078 Uiso 1 1 calc R U . . .
H25C H 0.542057 0.808442 0.645147 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6479(3) 0.91503(16) 0.79145(19) 0.0583(8) Uani 1 1 d . . . . .
H26A H 0.675024 0.905948 0.845585 0.088 Uiso 1 1 calc R U . . .
H26B H 0.582688 0.948721 0.791228 0.088 Uiso 1 1 calc R U . . .
H26C H 0.710757 0.936002 0.762028 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3223(3) 0.72307(19) 0.62150(15) 0.0585(8) Uani 1 1 d . . . . .
H37A H 0.386447 0.690949 0.609340 0.088 Uiso 1 1 calc R U . . .
H37B H 0.335719 0.770891 0.599001 0.088 Uiso 1 1 calc R U . . .
H37C H 0.249996 0.703148 0.599205 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5764(2) 0.5287(2) 0.6799(2) 0.0769(12) Uani 1 1 d . . . . .
C9 C 0.6915(3) 0.45824(19) 0.49994(19) 0.0681(9) Uani 1 1 d . . . . .
H9A H 0.704455 0.503747 0.472344 0.102 Uiso 1 1 calc R U . . .
H9B H 0.647737 0.425119 0.465315 0.102 Uiso 1 1 calc R U . . .
H9C H 0.765957 0.436409 0.515225 0.102 Uiso 1 1 calc R U . . .
C10 C 0.7432(3) 0.58277(18) 0.6108(2) 0.0768(11) Uani 1 1 d . . . . .
H10A H 0.816347 0.556427 0.608469 0.115 Uiso 1 1 calc R U . . .
H10B H 0.746750 0.616029 0.655480 0.115 Uiso 1 1 calc R U . . .
H10C H 0.729861 0.610214 0.562267 0.115 Uiso 1 1 calc R U . . .
C7 C 0.4169(3) 0.4484(3) 0.7202(2) 0.0913(15) Uani 1 1 d . . . . .
H7A H 0.348146 0.436336 0.687684 0.137 Uiso 1 1 calc R U . . .
H7B H 0.398602 0.487904 0.755899 0.137 Uiso 1 1 calc R U . . .
H7C H 0.441657 0.406000 0.750667 0.137 Uiso 1 1 calc R U . . .
C2 C 0.5549(3) 0.6397(2) 0.7533(3) 0.0261(8) Uani 0.61 1 d . . P . .
C3 C 0.5710(3) 0.5649(2) 0.7637(2) 0.0277(8) Uani 0.61 1 d . . P . .
C39 C 0.5653(5) 0.6112(3) 0.7085(4) 0.0263(13) Uani 0.39 1 d . . P . .
C40 C 0.5573(5) 0.6059(4) 0.7915(4) 0.0268(13) Uani 0.39 1 d . . P . .


_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 1.229(4) . ?
O2 C40 1.403(8) . ?
O1 C2 1.342(5) . ?
O1 C39 1.218(6) . ?
N1 C1 1.335(3) . ?
N1 C27 1.467(3) . ?
N1 C11 1.490(3) . ?
N2 C15 1.468(3) . ?
N2 C1 1.331(3) . ?
N2 C14 1.489(3) . ?
O3 H3A 0.8502 . ?
O3 H3B 0.8505 . ?
C15 C16 1.399(3) . ?
C15 C20 1.398(3) . ?
C1 C2 1.563(5) . ?
C1 C40 1.559(8) . ?
C27 C32 1.392(3) . ?
C27 C28 1.411(3) . ?
N4 C6 1.391(3) . ?
N4 C4 1.338(4) . ?
N4 C10 1.475(4) . ?
N3 C5 1.373(3) . ?
N3 C4 1.322(4) . ?
N3 C7 1.470(4) . ?
C32 C33 1.506(3) . ?
C32 C31 1.396(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.523(4) . ?
C33 C35 1.540(4) . ?
C16 C21 1.512(3) . ?
C16 C17 1.403(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.521(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.520(4) . ?
C21 C22 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.516(3) . ?
C28 C29 1.397(4) . ?
C28 C36 1.508(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.517(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C24 1.515(4) . ?
C20 C19 1.390(3) . ?
C5 C6 1.338(4) . ?
C5 C8 1.501(4) . ?
C6 C9 1.485(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.371(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.538(4) . ?
C24 C26 1.533(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C30 H30 0.9500 . ?
C36 H36 1.0000 . ?
C36 C38 1.528(4) . ?
C36 C37 1.536(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.365(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4 C3 1.583(5) . ?
C4 C39 1.610(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 C3 1.408(6) . ?
C2 C39 0.940(6) . ?
C2 C40 0.902(7) . ?
C3 C39 1.275(7) . ?
C3 C40 0.912(7) . ?
C39 C40 1.427(8) . ?

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 C40 39.9(3) . . ?
C39 O1 C2 42.8(3) . . ?
C1 N1 C27 120.06(18) . . ?
C1 N1 C11 122.74(18) . . ?
C27 N1 C11 115.03(16) . . ?
C15 N2 C14 114.60(17) . . ?
C1 N2 C15 118.13(18) . . ?
C1 N2 C14 127.09(18) . . ?
H3A O3 H3B 109.4 . . ?
C16 C15 N2 119.1(2) . . ?
C20 C15 N2 117.3(2) . . ?
C20 C15 C16 123.5(2) . . ?
N1 C1 C2 119.4(2) . . ?
N1 C1 C40 110.9(3) . . ?
N2 C1 N1 123.8(2) . . ?
N2 C1 C2 115.6(2) . . ?
N2 C1 C40 121.0(3) . . ?
C40 C1 C2 33.6(2) . . ?
C32 C27 N1 118.8(2) . . ?
C32 C27 C28 123.3(2) . . ?
C28 C27 N1 117.6(2) . . ?
C6 N4 C10 124.5(3) . . ?
C4 N4 C6 109.0(2) . . ?
C4 N4 C10 126.2(3) . . ?
C5 N3 C7 124.1(3) . . ?
C4 N3 C5 109.9(2) . . ?
C4 N3 C7 126.0(3) . . ?
C27 C32 C33 123.2(2) . . ?
C27 C32 C31 117.0(2) . . ?
C31 C32 C33 119.7(2) . . ?
C32 C33 H33 107.7 . . ?
C32 C33 C34 113.8(2) . . ?
C32 C33 C35 109.6(2) . . ?
C34 C33 H33 107.7 . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 H33 107.7 . . ?
C15 C16 C21 124.1(2) . . ?
C15 C16 C17 116.5(2) . . ?
C17 C16 C21 119.3(2) . . ?
N2 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
N2 C14 C13 111.89(19) . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C16 C21 H21 108.2 . . ?
C16 C21 C23 110.6(2) . . ?
C16 C21 C22 111.7(2) . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 109.8(2) . . ?
C22 C21 H21 108.2 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 C14 112.9(2) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C27 C28 C36 123.8(2) . . ?
C29 C28 C27 116.4(2) . . ?
C29 C28 C36 119.7(2) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
N1 C11 C12 114.75(19) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C13 C12 C11 111.43(18) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C15 C20 C24 123.4(2) . . ?
C19 C20 C15 116.7(2) . . ?
C19 C20 C24 119.8(2) . . ?
N3 C5 C8 121.2(2) . . ?
C6 C5 N3 107.3(2) . . ?
C6 C5 C8 131.5(2) . . ?
N4 C6 C9 122.7(3) . . ?
C5 C6 N4 106.5(2) . . ?
C5 C6 C9 130.8(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C20 C24 H24 107.7 . . ?
C20 C24 C25 112.6(2) . . ?
C20 C24 C26 109.2(2) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 111.7(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C28 C36 H36 107.7 . . ?
C28 C36 C38 110.5(2) . . ?
C28 C36 C37 112.8(2) . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C37 110.1(2) . . ?
C37 C36 H36 107.7 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
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 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
N4 C4 C3 136.2(3) . . ?
N4 C4 C39 105.0(4) . . ?
N3 C4 N4 107.3(2) . . ?
N3 C4 C3 114.8(3) . . ?
N3 C4 C39 138.9(3) . . ?
C3 C4 C39 47.1(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C2 C1 124.0(3) . . ?
O1 C2 C3 123.6(4) . . ?
C3 C2 C1 112.4(4) . . ?
C39 C2 O1 61.6(5) . . ?
C39 C2 C1 173.6(6) . . ?
C39 C2 C3 62.1(5) . . ?
C40 C2 O1 163.0(7) . . ?
C40 C2 C1 73.0(6) . . ?
C40 C2 C3 39.4(5) . . ?
C40 C2 C39 101.5(8) . . ?
O2 C3 C4 132.5(4) . . ?
O2 C3 C2 119.2(4) . . ?
O2 C3 C39 159.9(5) . . ?
C2 C3 C4 108.1(4) . . ?
C39 C3 C4 67.6(4) . . ?
C39 C3 C2 40.7(3) . . ?
C40 C3 O2 80.4(6) . . ?
C40 C3 C4 146.6(6) . . ?
C40 C3 C2 38.9(5) . . ?
C40 C3 C39 79.5(6) . . ?
O1 C39 C4 141.8(5) . . ?
O1 C39 C3 152.8(6) . . ?
O1 C39 C40 114.0(6) . . ?
C2 C39 O1 75.7(6) . . ?
C2 C39 C4 142.3(6) . . ?
C2 C39 C3 77.2(5) . . ?
C2 C39 C40 38.3(4) . . ?
C3 C39 C4 65.4(4) . . ?
C3 C39 C40 39.0(3) . . ?
C40 C39 C4 104.1(5) . . ?
O2 C40 C1 125.1(4) . . ?
O2 C40 C39 121.3(6) . . ?
C2 C40 O2 161.4(8) . . ?
C2 C40 C1 73.4(6) . . ?
C2 C40 C3 101.7(7) . . ?
C2 C40 C39 40.2(5) . . ?
C3 C40 O2 59.8(5) . . ?
C3 C40 C1 175.0(8) . . ?
C3 C40 C39 61.5(5) . . ?
C39 C40 C1 113.6(6) . . ?

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 C3 C39 O1 5(2) . . . . ?
O2 C3 C39 C4 -175.7(12) . . . . ?
O2 C3 C39 C2 -0.2(14) . . . . ?
O2 C3 C39 C40 -1.6(11) . . . . ?
O2 C3 C40 C2 178.0(6) . . . . ?
O2 C3 C40 C39 179.4(4) . . . . ?
O1 C2 C3 O2 177.5(3) . . . . ?
O1 C2 C3 C4 -6.9(4) . . . . ?
O1 C2 C3 C39 -2.4(4) . . . . ?
O1 C2 C3 C40 179.7(8) . . . . ?
O1 C2 C39 C4 -175.6(10) . . . . ?
O1 C2 C39 C3 177.7(4) . . . . ?
O1 C2 C39 C40 179.1(5) . . . . ?
O1 C2 C40 O2 5(4) . . . . ?
O1 C2 C40 C1 -179(100) . . . . ?
O1 C2 C40 C3 -1(2) . . . . ?
O1 C2 C40 C39 -2.7(16) . . . . ?
O1 C39 C40 O2 -176.3(4) . . . . ?
O1 C39 C40 C1 4.3(6) . . . . ?
O1 C39 C40 C2 1.0(6) . . . . ?
O1 C39 C40 C3 -176.8(6) . . . . ?
N1 C1 C2 O1 96.0(3) . . . . ?
N1 C1 C2 C3 -83.0(3) . . . . ?
N1 C1 C2 C40 -83.9(5) . . . . ?
N1 C1 C40 O2 -69.7(5) . . . . ?
N1 C1 C40 C2 111.9(4) . . . . ?
N1 C1 C40 C39 109.7(4) . . . . ?
N1 C27 C32 C33 0.7(3) . . . . ?
N1 C27 C32 C31 177.1(2) . . . . ?
N1 C27 C28 C29 -178.2(2) . . . . ?
N1 C27 C28 C36 -1.9(3) . . . . ?
N1 C11 C12 C13 46.7(3) . . . . ?
N2 C15 C16 C21 -4.4(3) . . . . ?
N2 C15 C16 C17 177.7(2) . . . . ?
N2 C15 C20 C24 5.5(4) . . . . ?
N2 C15 C20 C19 -177.8(2) . . . . ?
N2 C1 C2 O1 -72.0(4) . . . . ?
N2 C1 C2 C3 109.0(3) . . . . ?
N2 C1 C2 C40 108.1(5) . . . . ?
N2 C1 C40 O2 88.0(5) . . . . ?
N2 C1 C40 C2 -90.4(5) . . . . ?
N2 C1 C40 C39 -92.6(5) . . . . ?
N2 C14 C13 C12 -83.0(3) . . . . ?
C15 N2 C1 N1 -160.0(2) . . . . ?
C15 N2 C1 C2 7.4(3) . . . . ?
C15 N2 C1 C40 45.3(4) . . . . ?
C15 N2 C14 C13 -150.70(19) . . . . ?
C15 C16 C21 C23 -110.1(3) . . . . ?
C15 C16 C21 C22 127.4(2) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C15 C20 C24 C25 -131.8(3) . . . . ?
C15 C20 C24 C26 103.5(3) . . . . ?
C15 C20 C19 C18 -0.7(4) . . . . ?
C1 N1 C27 C32 107.9(2) . . . . ?
C1 N1 C27 C28 -77.9(3) . . . . ?
C1 N1 C11 C12 -74.9(3) . . . . ?
C1 N2 C15 C16 -94.9(3) . . . . ?
C1 N2 C15 C20 87.5(3) . . . . ?
C1 N2 C14 C13 34.4(3) . . . . ?
C1 C2 C3 O2 -3.6(4) . . . . ?
C1 C2 C3 C4 172.1(2) . . . . ?
C1 C2 C3 C39 176.5(5) . . . . ?
C1 C2 C3 C40 -1.3(6) . . . . ?
C1 C2 C40 O2 -176(2) . . . . ?
C1 C2 C40 C3 178.8(6) . . . . ?
C1 C2 C40 C39 176.8(5) . . . . ?
C27 N1 C1 N2 176.4(2) . . . . ?
C27 N1 C1 C2 9.5(3) . . . . ?
C27 N1 C1 C40 -26.6(4) . . . . ?
C27 N1 C11 C12 121.9(2) . . . . ?
C27 C32 C33 C34 -132.6(2) . . . . ?
C27 C32 C33 C35 103.7(3) . . . . ?
C27 C32 C31 C30 0.4(4) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C27 C28 C36 C38 -96.9(3) . . . . ?
C27 C28 C36 C37 139.3(2) . . . . ?
N4 C4 C3 O2 -119.4(5) . . . . ?
N4 C4 C3 C2 65.8(6) . . . . ?
N4 C4 C3 C39 62.7(6) . . . . ?
N4 C4 C3 C40 73.3(11) . . . . ?
N4 C4 C39 O1 39.3(8) . . . . ?
N4 C4 C39 C2 -147.7(9) . . . . ?
N4 C4 C39 C3 -140.4(3) . . . . ?
N4 C4 C39 C40 -144.3(4) . . . . ?
N3 C5 C6 N4 0.3(3) . . . . ?
N3 C5 C6 C9 178.4(3) . . . . ?
N3 C4 C3 O2 43.2(5) . . . . ?
N3 C4 C3 C2 -131.6(3) . . . . ?
N3 C4 C3 C39 -134.7(4) . . . . ?
N3 C4 C3 C40 -124.1(9) . . . . ?
N3 C4 C39 O1 -101.5(9) . . . . ?
N3 C4 C39 C2 71.5(11) . . . . ?
N3 C4 C39 C3 78.8(6) . . . . ?
N3 C4 C39 C40 74.9(7) . . . . ?
C32 C27 C28 C29 -4.3(3) . . . . ?
C32 C27 C28 C36 172.0(2) . . . . ?
C32 C31 C30 C29 -2.8(4) . . . . ?
C33 C32 C31 C30 176.9(2) . . . . ?
C16 C15 C20 C24 -171.9(2) . . . . ?
C16 C15 C20 C19 4.8(4) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C14 N2 C15 C16 89.7(3) . . . . ?
C14 N2 C15 C20 -87.9(3) . . . . ?
C14 N2 C1 N1 14.8(4) . . . . ?
C14 N2 C1 C2 -177.8(2) . . . . ?
C14 N2 C1 C40 -139.9(4) . . . . ?
C14 C13 C12 C11 37.0(3) . . . . ?
C21 C16 C17 C18 -177.0(2) . . . . ?
C28 C27 C32 C33 -173.1(2) . . . . ?
C28 C27 C32 C31 3.3(3) . . . . ?
C28 C29 C30 C31 1.7(4) . . . . ?
C11 N1 C1 N2 14.0(3) . . . . ?
C11 N1 C1 C2 -152.9(3) . . . . ?
C11 N1 C1 C40 171.0(3) . . . . ?
C11 N1 C27 C32 -88.4(2) . . . . ?
C11 N1 C27 C28 85.8(2) . . . . ?
C20 C15 C16 C21 173.0(2) . . . . ?
C20 C15 C16 C17 -4.9(4) . . . . ?
C20 C19 C18 C17 -3.1(5) . . . . ?
C5 N3 C4 N4 0.2(4) . . . . ?
C5 N3 C4 C3 -167.3(3) . . . . ?
C5 N3 C4 C39 140.4(5) . . . . ?
C6 N4 C4 N3 0.0(4) . . . . ?
C6 N4 C4 C3 163.4(4) . . . . ?
C6 N4 C4 C39 -154.2(3) . . . . ?
C29 C28 C36 C38 79.3(3) . . . . ?
C29 C28 C36 C37 -44.5(3) . . . . ?
C31 C32 C33 C34 51.1(3) . . . . ?
C31 C32 C33 C35 -72.6(3) . . . . ?
C24 C20 C19 C18 176.2(3) . . . . ?
C17 C16 C21 C23 67.7(3) . . . . ?
C17 C16 C21 C22 -54.8(3) . . . . ?
C36 C28 C29 C30 -174.7(2) . . . . ?
C19 C20 C24 C25 51.6(3) . . . . ?
C19 C20 C24 C26 -73.1(3) . . . . ?
C8 C5 C6 N4 -179.7(3) . . . . ?
C8 C5 C6 C9 -1.5(5) . . . . ?
C4 N4 C6 C5 -0.1(3) . . . . ?
C4 N4 C6 C9 -178.5(3) . . . . ?
C4 N3 C5 C6 -0.3(4) . . . . ?
C4 N3 C5 C8 179.7(3) . . . . ?
C4 C3 C39 O1 -179.6(12) . . . . ?
C4 C3 C39 C2 175.5(5) . . . . ?
C4 C3 C39 C40 174.1(5) . . . . ?
C4 C3 C40 O2 170.6(9) . . . . ?
C4 C3 C40 C2 -11.4(13) . . . . ?
C4 C3 C40 C39 -10.0(8) . . . . ?
C4 C39 C40 O2 6.1(6) . . . . ?
C4 C39 C40 C1 -173.3(3) . . . . ?
C4 C39 C40 C2 -176.6(7) . . . . ?
C4 C39 C40 C3 5.6(5) . . . . ?
C10 N4 C6 C5 174.6(3) . . . . ?
C10 N4 C6 C9 -3.7(5) . . . . ?
C10 N4 C4 N3 -174.7(3) . . . . ?
C10 N4 C4 C3 -11.2(7) . . . . ?
C10 N4 C4 C39 31.1(4) . . . . ?
C7 N3 C5 C6 178.2(3) . . . . ?
C7 N3 C5 C8 -1.9(5) . . . . ?
C7 N3 C4 N4 -178.2(3) . . . . ?
C7 N3 C4 C3 14.3(5) . . . . ?
C7 N3 C4 C39 -38.0(8) . . . . ?
C2 O1 C39 C4 175.6(10) . . . . ?
C2 O1 C39 C3 -5.0(9) . . . . ?
C2 O1 C39 C40 -0.6(4) . . . . ?
C2 C1 C40 O2 178.4(8) . . . . ?
C2 C1 C40 C39 -2.3(3) . . . . ?
C2 C3 C39 O1 4.9(9) . . . . ?
C2 C3 C39 C4 -175.5(5) . . . . ?
C2 C3 C39 C40 -1.4(6) . . . . ?
C2 C3 C40 O2 -178.0(6) . . . . ?
C2 C3 C40 C39 1.5(6) . . . . ?
C2 C39 C40 O2 -177.2(8) . . . . ?
C2 C39 C40 C1 3.4(5) . . . . ?
C2 C39 C40 C3 -177.8(9) . . . . ?
C3 O2 C40 C1 178.7(8) . . . . ?
C3 O2 C40 C2 -6.2(18) . . . . ?
C3 O2 C40 C39 -0.6(4) . . . . ?
C3 C4 C39 O1 179.7(9) . . . . ?
C3 C4 C39 C2 -7.3(8) . . . . ?
C3 C4 C39 C40 -3.8(3) . . . . ?
C3 C2 C39 O1 -177.7(4) . . . . ?
C3 C2 C39 C4 6.8(7) . . . . ?
C3 C2 C39 C40 1.4(6) . . . . ?
C3 C2 C40 O2 5.4(16) . . . . ?
C3 C2 C40 C1 -178.8(6) . . . . ?
C3 C2 C40 C39 -2.0(8) . . . . ?
C3 C39 C40 O2 0.6(4) . . . . ?
C3 C39 C40 C1 -178.8(7) . . . . ?
C3 C39 C40 C2 177.8(9) . . . . ?
C39 O1 C2 C1 -176.4(6) . . . . ?
C39 O1 C2 C3 2.5(4) . . . . ?
C39 O1 C2 C40 3.0(18) . . . . ?
C39 C4 C3 O2 178.0(6) . . . . ?
C39 C4 C3 C2 3.1(3) . . . . ?
C39 C4 C3 C40 10.6(9) . . . . ?
C39 C2 C3 O2 179.9(5) . . . . ?
C39 C2 C3 C4 -4.4(5) . . . . ?
C39 C2 C3 C40 -177.8(9) . . . . ?
C39 C2 C40 O2 7(2) . . . . ?
C39 C2 C40 C1 -176.8(5) . . . . ?
C39 C2 C40 C3 2.0(8) . . . . ?
C39 C3 C40 O2 -179.4(4) . . . . ?
C39 C3 C40 C2 -1.5(6) . . . . ?
C40 O2 C3 C4 -173.0(7) . . . . ?
C40 O2 C3 C2 1.4(4) . . . . ?
C40 O2 C3 C39 1.6(11) . . . . ?
C40 C1 C2 O1 179.8(6) . . . . ?
C40 C1 C2 C3 0.9(4) . . . . ?
C40 C2 C3 O2 -2.3(7) . . . . ?
C40 C2 C3 C4 173.4(7) . . . . ?
C40 C2 C3 C39 177.8(9) . . . . ?
C40 C2 C39 O1 -179.1(5) . . . . ?
C40 C2 C39 C4 5.3(11) . . . . ?
C40 C2 C39 C3 -1.4(6) . . . . ?
C40 C3 C39 O1 6.3(12) . . . . ?
C40 C3 C39 C4 -174.1(5) . . . . ?
C40 C3 C39 C2 1.4(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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2350850'
loop_
_audit_author_name
_audit_author_address
'Yuna Song'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C37 H52 N4 O2, H2 O'
_chemical_formula_sum            'C37 H54 Cl N4 O3'
_chemical_formula_weight         638.29
_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                   11.704(2)
_cell_length_b                   16.986(3)
_cell_length_c                   19.521(4)
_cell_angle_alpha                87.59(3)
_cell_angle_beta                 88.68(3)
_cell_angle_gamma                81.55(3)
_cell_volume                     3834.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36993
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.344
_cell_measurement_theta_min      1.631
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36993
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.344
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700000
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11603
_reflns_number_total             21048
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.065
_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     859
_refine_ls_number_reflns         21048
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.060
_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)+(0.0972P)²+0.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C76(0.8) C77(0.8) C39(0.2) C40(0.2)
3.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.b Ternary CH refined with riding coordinates:
 C54(H54), C51(H51), C64(H64), C32(H32), C35(H35), C23(H23), C67(H67), C20(H20)
3.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C42(H42A,H42B), C44(H44A,H44B), C11(H11A,H11B), C13(H13A,
 H13B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C49(H49), C48(H48), C28(H28), C30(H30), C16(H16), C29(H29),
 C17(H17), C62(H62), C18(H18), C60(H60), C61(H61)
3.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C53(H53A,H53B,H53C), C37(H37A,H37B,H37C), C74(H74A,H74B,H74C), C73(H73A,H73B,
 H73C), C52(H52A,H52B,H52C), C33(H33A,H33B,H33C), C65(H65A,H65B,H65C), C55(H55A,
 H55B,H55C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C), C72(H72A,H72B,H72C),
 C75(H75A,H75B,H75C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C66(H66A,H66B,
 H66C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), 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
Cl1 Cl 0.56261(6) 0.63506(4) -0.01500(4) 0.04177(17) Uani 1 1 d . . . . .
Cl2 Cl 1.13468(7) -0.11789(5) 0.43617(4) 0.0523(2) Uani 1 1 d . . . . .
O1 O 0.99490(14) 0.60235(9) 0.26578(9) 0.0281(4) Uani 1 1 d . . . . .
O2 O 1.03579(15) 0.68937(10) 0.10124(9) 0.0296(4) Uani 1 1 d . . . . .
O4 O 0.47187(15) 0.11920(10) 0.31609(9) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.38724(16) 0.29250(10) 0.40810(10) 0.0347(4) Uani 1 1 d . . . . .
N3 N 0.92228(17) 0.51353(11) 0.13958(10) 0.0252(4) Uani 1 1 d . . . . .
N5 N 0.52900(16) 0.29722(11) 0.26363(10) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.93492(16) 0.78248(11) 0.26252(11) 0.0263(4) Uani 1 1 d . . . . .
O5 O 0.60721(18) 0.47514(13) 0.07731(11) 0.0440(5) Uani 1 1 d G . . . .
H5A H 0.598270 0.519964 0.055547 0.066 Uiso 1 1 d G U . . .
H5B H 0.563948 0.447770 0.057117 0.066 Uiso 1 1 d G U . . .
N6 N 0.34812(16) 0.27033(11) 0.23372(10) 0.0240(4) Uani 1 1 d . . . . .
N4 N 1.08795(16) 0.51184(11) 0.08773(10) 0.0244(4) Uani 1 1 d . . . . .
N2 N 1.13065(17) 0.75849(11) 0.23551(10) 0.0251(4) Uani 1 1 d . . . . .
N7 N 0.34886(19) 0.09681(14) 0.46061(11) 0.0356(5) Uani 1 1 d . . . . .
N8 N 0.47195(19) 0.15728(14) 0.51021(12) 0.0363(5) Uani 1 1 d . . . . .
C1 C 1.0270(2) 0.73570(13) 0.23824(12) 0.0238(5) Uani 1 1 d . . . . .
C4 C 1.00971(19) 0.55515(13) 0.12769(12) 0.0241(5) Uani 1 1 d . . . . .
C2 C 1.01214(19) 0.65233(13) 0.21872(12) 0.0235(5) Uani 1 1 d . . . . .
C38 C 0.4388(2) 0.25907(14) 0.27447(12) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.9720(2) 0.04686(19) 0.41272(15) 0.0771(9) Uani 1 1 d G . . . .
H6A H 0.976031 0.037614 0.455795 0.116 Uiso 1 1 d G U . . .
H6B H 0.988505 0.003357 0.392229 0.116 Uiso 1 1 d G U . . .
C5 C 0.9450(2) 0.44155(13) 0.10716(13) 0.0274(5) Uani 1 1 d . . . . .
C45 C 0.62784(19) 0.27947(14) 0.30841(12) 0.0240(5) Uani 1 1 d . . . . .
C57 C 0.2575(2) 0.22085(14) 0.24143(13) 0.0279(5) Uani 1 1 d . . . . .
C26 C 1.2337(2) 0.70316(13) 0.21729(13) 0.0261(5) Uani 1 1 d . . . . .
C47 C 0.7356(2) 0.31149(15) 0.40260(13) 0.0299(5) Uani 1 1 d . . . . .
H47 H 0.750465 0.347569 0.436055 0.036 Uiso 1 1 calc R U . . .
C3 C 1.01889(19) 0.63794(13) 0.14748(12) 0.0244(5) Uani 1 1 d . . . . .
C6 C 1.0484(2) 0.44068(14) 0.07420(13) 0.0275(5) Uani 1 1 d . . . . .
C15 C 0.7445(2) 0.76539(14) 0.21836(14) 0.0309(5) Uani 1 1 d . . . . .
C46 C 0.6449(2) 0.33351(14) 0.35759(12) 0.0258(5) Uani 1 1 d . . . . .
C31 C 1.2755(2) 0.64311(14) 0.26524(13) 0.0275(5) Uani 1 1 d . . . . .
C50 C 0.7030(2) 0.20761(14) 0.29982(13) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.8238(2) 0.75481(14) 0.27185(13) 0.0281(5) Uani 1 1 d . . . . .
C49 C 0.7889(2) 0.18733(15) 0.34832(14) 0.0304(5) Uani 1 1 d . . . . .
H49 H 0.837781 0.137588 0.346095 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4097(2) 0.39446(14) 0.19014(13) 0.0285(5) Uani 1 1 d . . . . .
H43A H 0.377784 0.425372 0.229867 0.034 Uiso 1 1 calc R U . . .
H43B H 0.409946 0.431477 0.149603 0.034 Uiso 1 1 calc R U . . .
C48 C 0.8044(2) 0.23832(16) 0.39965(14) 0.0323(6) Uani 1 1 d . . . . .
H48 H 0.862428 0.223004 0.432852 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5723(2) 0.41505(14) 0.36214(14) 0.0305(5) Uani 1 1 d . . . . .
H54 H 0.503239 0.416331 0.332651 0.037 Uiso 1 1 calc R U . . .
C27 C 1.2904(2) 0.71579(14) 0.15462(13) 0.0298(5) Uani 1 1 d . . . . .
C42 C 0.5315(2) 0.35453(14) 0.20477(13) 0.0279(5) Uani 1 1 d . . . . .
H42A H 0.564932 0.326389 0.163918 0.033 Uiso 1 1 calc R U . . .
H42B H 0.580466 0.395139 0.215361 0.033 Uiso 1 1 calc R U . . .
C51 C 0.6970(2) 0.15721(14) 0.23798(13) 0.0302(5) Uani 1 1 d . . . . .
H51 H 0.614944 0.164884 0.222748 0.036 Uiso 1 1 calc R U . . .
C71 C 0.4471(2) 0.09656(15) 0.55526(13) 0.0322(5) Uani 1 1 d . . . . .
C9 C 0.8186(2) 0.53942(16) 0.18055(15) 0.0341(6) Uani 1 1 d . . . . .
H9A H 0.826507 0.513971 0.226524 0.051 Uiso 1 1 calc R U . . .
H9B H 0.751105 0.524231 0.158512 0.051 Uiso 1 1 calc R U . . .
H9C H 0.808628 0.597411 0.184088 0.051 Uiso 1 1 calc R U . . .
C10 C 1.1990(2) 0.53482(16) 0.06478(14) 0.0320(5) Uani 1 1 d . . . . .
H10A H 1.189916 0.563334 0.020100 0.048 Uiso 1 1 calc R U . . .
H10B H 1.256378 0.486967 0.060686 0.048 Uiso 1 1 calc R U . . .
H10C H 1.225019 0.569524 0.098232 0.048 Uiso 1 1 calc R U . . .
C63 C 0.1584(2) 0.24998(15) 0.27907(14) 0.0309(5) Uani 1 1 d . . . . .
C70 C 0.3696(2) 0.05838(15) 0.52446(13) 0.0324(5) Uani 1 1 d . . . . .
C44 C 0.3372(2) 0.33124(14) 0.17688(13) 0.0289(5) Uani 1 1 d . . . . .
H44A H 0.255296 0.355551 0.172560 0.035 Uiso 1 1 calc R U . . .
H44B H 0.362348 0.305857 0.133248 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8679(2) 0.37947(15) 0.11402(15) 0.0365(6) Uani 1 1 d . . . . .
H7A H 0.867193 0.358881 0.161654 0.055 Uiso 1 1 calc R U . . .
H7B H 0.896136 0.335861 0.083862 0.055 Uiso 1 1 calc R U . . .
H7C H 0.789333 0.402736 0.101050 0.055 Uiso 1 1 calc R U . . .
C28 C 1.3910(2) 0.66336(16) 0.13984(15) 0.0348(6) Uani 1 1 d . . . . .
H28 H 1.431271 0.670148 0.097703 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9428(2) 0.86258(14) 0.28777(15) 0.0343(6) Uani 1 1 d . . . . .
H11A H 0.953255 0.858902 0.338038 0.041 Uiso 1 1 calc R U . . .
H11B H 0.870113 0.898669 0.277999 0.041 Uiso 1 1 calc R U . . .
C59 C 0.2719(2) 0.14890(16) 0.20813(15) 0.0353(6) Uani 1 1 d . . . . .
C64 C 0.1380(2) 0.33171(16) 0.30912(14) 0.0320(5) Uani 1 1 d . . . . .
H64 H 0.210699 0.355880 0.302953 0.038 Uiso 1 1 calc R U . . .
C30 C 1.3761(2) 0.59259(15) 0.24738(14) 0.0329(6) Uani 1 1 d . . . . .
H30 H 1.406500 0.550741 0.278604 0.039 Uiso 1 1 calc R U . . .
C8 C 1.1156(2) 0.37927(16) 0.03055(15) 0.0381(6) Uani 1 1 d . . . . .
H8A H 1.143606 0.405234 -0.011022 0.057 Uiso 1 1 calc R U . . .
H8B H 1.065767 0.340842 0.017834 0.057 Uiso 1 1 calc R U . . .
H8C H 1.181569 0.351482 0.056219 0.057 Uiso 1 1 calc R U . . .
C32 C 1.2531(2) 0.78469(16) 0.10430(14) 0.0357(6) Uani 1 1 d . . . . .
H32 H 1.174902 0.811281 0.118919 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7982(2) 0.72121(15) 0.33656(14) 0.0346(6) Uani 1 1 d . . . . .
C13 C 1.1507(2) 0.83563(14) 0.26141(14) 0.0316(5) Uani 1 1 d . . . . .
H13A H 1.215403 0.854915 0.235422 0.038 Uiso 1 1 calc R U . . .
H13B H 1.171817 0.828882 0.310334 0.038 Uiso 1 1 calc R U . . .
C35 C 1.2236(2) 0.63308(15) 0.33673(14) 0.0331(6) Uani 1 1 d . . . . .
H35 H 1.143601 0.663417 0.336920 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6376(2) 0.74102(16) 0.23121(17) 0.0391(7) Uani 1 1 d . . . . .
H16 H 0.582113 0.747124 0.195871 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7706(2) 0.80420(16) 0.14924(15) 0.0364(6) Uani 1 1 d . . . . .
H23 H 0.854225 0.810417 0.147140 0.044 Uiso 1 1 calc R U . . .
C12 C 1.0425(2) 0.89593(14) 0.25359(15) 0.0344(6) Uani 1 1 d . . . . .
H12A H 1.053409 0.946101 0.274928 0.041 Uiso 1 1 calc R U . . .
H12B H 1.026624 0.907772 0.204351 0.041 Uiso 1 1 calc R U . . .
C29 C 1.4325(2) 0.60229(16) 0.18508(16) 0.0376(6) Uani 1 1 d . . . . .
H29 H 1.499989 0.566660 0.173638 0.045 Uiso 1 1 calc R U . . .
C53 C 0.7711(2) 0.18674(17) 0.17886(15) 0.0390(6) Uani 1 1 d . . . . .
H53A H 0.744091 0.243151 0.167978 0.058 Uiso 1 1 calc R U . . .
H53B H 0.764460 0.155684 0.138323 0.058 Uiso 1 1 calc R U . . .
H53C H 0.852082 0.180172 0.192635 0.058 Uiso 1 1 calc R U . . .
C76 C 0.4425(3) 0.1924(2) 0.32987(17) 0.0202(6) Uani 0.8 1 d . . P . .
C41 C 0.4116(2) 0.15763(17) 0.45353(14) 0.0359(6) Uani 1 1 d . . . . .
C17 C 0.6101(3) 0.70809(18) 0.29430(18) 0.0462(8) Uani 1 1 d . . . . .
H17 H 0.536357 0.691931 0.301942 0.055 Uiso 1 1 calc R U . . .
C37 C 1.2942(3) 0.67032(18) 0.38860(15) 0.0434(7) Uani 1 1 d . . . . .
H37A H 1.373528 0.642171 0.388925 0.065 Uiso 1 1 calc R U . . .
H37B H 1.259149 0.665990 0.434423 0.065 Uiso 1 1 calc R U . . .
H37C H 1.295009 0.726588 0.375571 0.065 Uiso 1 1 calc R U . . .
C62 C 0.0734(2) 0.20000(17) 0.28651(17) 0.0420(7) Uani 1 1 d . . . . .
H62 H 0.005093 0.216761 0.312418 0.050 Uiso 1 1 calc R U . . .
C77 C 0.4109(3) 0.22025(17) 0.39715(18) 0.0218(6) Uani 0.8 1 d . . P . .
C18 C 0.6897(3) 0.69863(18) 0.34630(17) 0.0442(7) Uani 1 1 d . . . . .
H18 H 0.669677 0.676235 0.389551 0.053 Uiso 1 1 calc R U . . .
C74 C 0.5006(3) 0.08349(18) 0.62408(15) 0.0443(7) Uani 1 1 d . . . . .
H74A H 0.582653 0.089238 0.620053 0.067 Uiso 1 1 calc R U . . .
H74B H 0.493019 0.029763 0.642141 0.067 Uiso 1 1 calc R U . . .
H74C H 0.461500 0.122854 0.655325 0.067 Uiso 1 1 calc R U . . .
C60 C 0.1829(3) 0.10229(17) 0.21756(19) 0.0476(8) Uani 1 1 d . . . . .
H60 H 0.189034 0.052542 0.196253 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3106(3) -0.00893(17) 0.55077(16) 0.0433(7) Uani 1 1 d . . . . .
H73A H 0.232147 0.011690 0.566338 0.065 Uiso 1 1 calc R U . . .
H73B H 0.353918 -0.036730 0.589211 0.065 Uiso 1 1 calc R U . . .
H73C H 0.306956 -0.046077 0.514071 0.065 Uiso 1 1 calc R U . . .
C52 C 0.7341(3) 0.06832(16) 0.25277(16) 0.0416(7) Uani 1 1 d . . . . .
H52A H 0.815154 0.059002 0.266521 0.062 Uiso 1 1 calc R U . . .
H52B H 0.725430 0.039131 0.211399 0.062 Uiso 1 1 calc R U . . .
H52C H 0.685687 0.049727 0.289870 0.062 Uiso 1 1 calc R U . . .
C33 C 1.2457(3) 0.75911(18) 0.03073(15) 0.0416(7) Uani 1 1 d . . . . .
H33A H 1.322162 0.734228 0.014987 0.062 Uiso 1 1 calc R U . . .
H33B H 1.219307 0.805862 0.001007 0.062 Uiso 1 1 calc R U . . .
H33C H 1.191005 0.720793 0.028930 0.062 Uiso 1 1 calc R U . . .
C65 C 0.0423(3) 0.38477(17) 0.26991(16) 0.0425(7) Uani 1 1 d . . . . .
H65A H 0.063816 0.387830 0.221168 0.064 Uiso 1 1 calc R U . . .
H65B H 0.031514 0.438309 0.288095 0.064 Uiso 1 1 calc R U . . .
H65C H -0.029930 0.362152 0.275342 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5301(3) 0.43389(17) 0.43465(15) 0.0409(7) Uani 1 1 d . . . . .
H55A H 0.483242 0.393802 0.451929 0.061 Uiso 1 1 calc R U . . .
H55B H 0.483265 0.486692 0.434434 0.061 Uiso 1 1 calc R U . . .
H55C H 0.596639 0.433326 0.464341 0.061 Uiso 1 1 calc R U . . .
C67 C 0.3742(3) 0.12275(17) 0.16133(16) 0.0418(7) Uani 1 1 d . . . . .
H67 H 0.434081 0.157519 0.169543 0.050 Uiso 1 1 calc R U . . .
C36 C 1.2147(3) 0.54615(17) 0.35714(17) 0.0442(7) Uani 1 1 d . . . . .
H36A H 1.172331 0.523235 0.322061 0.066 Uiso 1 1 calc R U . . .
H36B H 1.173531 0.543687 0.401300 0.066 Uiso 1 1 calc R U . . .
H36C H 1.292385 0.515899 0.361122 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6429(3) 0.47930(18) 0.33388(18) 0.0473(7) Uani 1 1 d . . . . .
H56A H 0.712177 0.478046 0.361397 0.071 Uiso 1 1 calc R U . . .
H56B H 0.595779 0.531851 0.336164 0.071 Uiso 1 1 calc R U . . .
H56C H 0.665657 0.468893 0.286115 0.071 Uiso 1 1 calc R U . . .
C72 C 0.2604(2) 0.0811(2) 0.41272(15) 0.0440(7) Uani 1 1 d . . . . .
H72A H 0.254682 0.024056 0.414623 0.066 Uiso 1 1 calc R U . . .
H72B H 0.281833 0.097514 0.366028 0.066 Uiso 1 1 calc R U . . .
H72C H 0.185595 0.111268 0.425603 0.066 Uiso 1 1 calc R U . . .
C75 C 0.5550(2) 0.21215(18) 0.52303(17) 0.0438(7) Uani 1 1 d . . . . .
H75A H 0.527571 0.244830 0.561956 0.066 Uiso 1 1 calc R U . . .
H75B H 0.562095 0.246740 0.482166 0.066 Uiso 1 1 calc R U . . .
H75C H 0.630535 0.181359 0.533494 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8831(3) 0.71167(18) 0.39489(14) 0.0416(7) Uani 1 1 d . . . . .
H20 H 0.959479 0.722658 0.375898 0.050 Uiso 1 1 calc R U . . .
C61 C 0.0871(3) 0.12745(18) 0.2571(2) 0.0508(9) Uani 1 1 d . . . . .
H61 H 0.029378 0.093922 0.264137 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8436(3) 0.7726(2) 0.44955(16) 0.0478(7) Uani 1 1 d . . . . .
H22A H 0.827769 0.825967 0.427692 0.072 Uiso 1 1 calc R U . . .
H22B H 0.904612 0.771424 0.483296 0.072 Uiso 1 1 calc R U . . .
H22C H 0.773262 0.759288 0.472584 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7452(3) 0.75506(19) 0.08951(17) 0.0490(8) Uani 1 1 d . . . . .
H24A H 0.786286 0.700731 0.095608 0.074 Uiso 1 1 calc R U . . .
H24B H 0.770975 0.779293 0.046530 0.074 Uiso 1 1 calc R U . . .
H24C H 0.661904 0.753520 0.087915 0.074 Uiso 1 1 calc R U . . .
C66 C 0.1068(3) 0.3297(2) 0.38550(15) 0.0470(7) Uani 1 1 d . . . . .
H66A H 0.035759 0.306040 0.392719 0.070 Uiso 1 1 calc R U . . .
H66B H 0.094876 0.384026 0.401957 0.070 Uiso 1 1 calc R U . . .
H66C H 0.169776 0.297602 0.410834 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8995(3) 0.6272(2) 0.42683(17) 0.0558(9) Uani 1 1 d . . . . .
H21A H 0.828763 0.617887 0.451758 0.084 Uiso 1 1 calc R U . . .
H21B H 0.964040 0.620843 0.458643 0.084 Uiso 1 1 calc R U . . .
H21C H 0.916128 0.588769 0.390585 0.084 Uiso 1 1 calc R U . . .
C34 C 1.3377(3) 0.84609(19) 0.10579(18) 0.0525(8) Uani 1 1 d . . . . .
H34A H 1.348279 0.859637 0.153318 0.079 Uiso 1 1 calc R U . . .
H34B H 1.306387 0.894270 0.079114 0.079 Uiso 1 1 calc R U . . .
H34C H 1.412358 0.823383 0.085893 0.079 Uiso 1 1 calc R U . . .
C68 C 0.4293(3) 0.03710(18) 0.17527(19) 0.0557(9) Uani 1 1 d . . . . .
H68A H 0.453758 0.030119 0.223094 0.084 Uiso 1 1 calc R U . . .
H68B H 0.496665 0.024633 0.144778 0.084 Uiso 1 1 calc R U . . .
H68C H 0.373108 0.001283 0.166938 0.084 Uiso 1 1 calc R U . . .
C69 C 0.3398(3) 0.1359(2) 0.08595(19) 0.0616(9) Uani 1 1 d . . . . .
H69A H 0.277702 0.105044 0.076853 0.092 Uiso 1 1 calc R U . . .
H69B H 0.406806 0.118526 0.056421 0.092 Uiso 1 1 calc R U . . .
H69C H 0.312831 0.192633 0.076398 0.092 Uiso 1 1 calc R U . . .
C25 C 0.6986(4) 0.88675(19) 0.1422(2) 0.0676(11) Uani 1 1 d . . . . .
H25A H 0.616760 0.881200 0.138663 0.101 Uiso 1 1 calc R U . . .
H25B H 0.723421 0.914764 0.100801 0.101 Uiso 1 1 calc R U . . .
H25C H 0.709386 0.917192 0.182458 0.101 Uiso 1 1 calc R U . . .
C39 C 0.4198(12) 0.2330(11) 0.3539(12) 0.049(4) Uani 0.2 1 d . . P . .
C40 C 0.4401(12) 0.1594(13) 0.3646(12) 0.057(5) Uani 0.2 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.257(3) . ?
O2 C3 1.262(3) . ?
O4 C76 1.279(4) . ?
O4 C40 1.210(17) . ?
O3 C77 1.244(3) . ?
O3 C39 1.50(2) . ?
N3 C4 1.337(3) . ?
N3 C5 1.389(3) . ?
N3 C9 1.461(3) . ?
N5 C38 1.326(3) . ?
N5 C45 1.454(3) . ?
N5 C42 1.477(3) . ?
N1 C1 1.332(3) . ?
N1 C14 1.451(3) . ?
N1 C11 1.483(3) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8495 . ?
N6 C38 1.328(3) . ?
N6 C57 1.449(3) . ?
N6 C44 1.480(3) . ?
N4 C4 1.344(3) . ?
N4 C6 1.393(3) . ?
N4 C10 1.466(3) . ?
N2 C1 1.326(3) . ?
N2 C26 1.463(3) . ?
N2 C13 1.476(3) . ?
N7 C70 1.392(3) . ?
N7 C41 1.353(4) . ?
N7 C72 1.471(4) . ?
N8 C71 1.386(3) . ?
N8 C41 1.326(3) . ?
N8 C75 1.474(3) . ?
C1 C2 1.517(3) . ?
C4 C3 1.493(3) . ?
C2 C3 1.421(3) . ?
C38 C76 1.529(4) . ?
C38 C39 1.61(2) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8502 . ?
C5 C6 1.356(4) . ?
C5 C7 1.486(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.409(3) . ?
C57 C63 1.397(4) . ?
C57 C59 1.395(4) . ?
C26 C31 1.397(3) . ?
C26 C27 1.402(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.392(3) . ?
C47 C48 1.381(4) . ?
C6 C8 1.495(3) . ?
C15 C14 1.402(4) . ?
C15 C16 1.389(4) . ?
C15 C23 1.521(4) . ?
C46 C54 1.520(3) . ?
C31 C30 1.398(3) . ?
C31 C35 1.522(4) . ?
C50 C49 1.394(3) . ?
C50 C51 1.518(4) . ?
C14 C19 1.409(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.514(3) . ?
C43 C44 1.498(3) . ?
C48 H48 0.9500 . ?
C54 H54 1.0000 . ?
C54 C55 1.520(4) . ?
C54 C56 1.540(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.516(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C53 1.540(4) . ?
C51 C52 1.526(4) . ?
C71 C70 1.354(4) . ?
C71 C74 1.490(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C63 C64 1.514(4) . ?
C63 C62 1.401(4) . ?
C70 C73 1.488(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(4) . ?
C59 C60 1.402(4) . ?
C59 C67 1.514(4) . ?
C64 H64 1.0000 . ?
C64 C65 1.530(4) . ?
C64 C66 1.527(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.526(4) . ?
C32 C34 1.542(4) . ?
C19 C18 1.386(4) . ?
C19 C20 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.513(4) . ?
C35 H35 1.0000 . ?
C35 C37 1.534(4) . ?
C35 C36 1.531(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.521(4) . ?
C23 C25 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C29 H29 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C76 C77 1.436(5) . ?
C76 C39 0.855(19) . ?
C76 C40 0.87(3) . ?
C41 C77 1.498(4) . ?
C41 C40 1.76(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.368(4) . ?
C77 C39 0.87(2) . ?
C77 C40 1.237(16) . ?
C18 H18 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.372(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.518(4) . ?
C67 C69 1.533(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C22 1.534(4) . ?
C20 C21 1.527(4) . ?
C61 H61 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 C40 1.25(3) . ?

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
C40 O4 C76 40.6(13) . . ?
C77 O3 C39 35.5(8) . . ?
C4 N3 C5 109.64(19) . . ?
C4 N3 C9 125.4(2) . . ?
C5 N3 C9 125.0(2) . . ?
C38 N5 C45 119.38(19) . . ?
C38 N5 C42 120.40(19) . . ?
C45 N5 C42 120.16(19) . . ?
C1 N1 C14 121.67(19) . . ?
C1 N1 C11 121.9(2) . . ?
C14 N1 C11 116.18(19) . . ?
H5A O5 H5B 104.5 . . ?
C38 N6 C57 121.05(19) . . ?
C38 N6 C44 121.9(2) . . ?
C57 N6 C44 117.02(18) . . ?
C4 N4 C6 109.0(2) . . ?
C4 N4 C10 125.1(2) . . ?
C6 N4 C10 125.9(2) . . ?
C1 N2 C26 121.19(19) . . ?
C1 N2 C13 121.8(2) . . ?
C26 N2 C13 116.30(19) . . ?
C70 N7 C72 125.1(2) . . ?
C41 N7 C70 109.3(2) . . ?
C41 N7 C72 125.1(2) . . ?
C71 N8 C75 124.9(2) . . ?
C41 N8 C71 109.9(2) . . ?
C41 N8 C75 125.2(2) . . ?
N1 C1 C2 118.0(2) . . ?
N2 C1 N1 121.6(2) . . ?
N2 C1 C2 120.3(2) . . ?
N3 C4 N4 107.6(2) . . ?
N3 C4 C3 128.5(2) . . ?
N4 C4 C3 123.6(2) . . ?
O1 C2 C1 118.4(2) . . ?
O1 C2 C3 125.6(2) . . ?
C3 C2 C1 116.0(2) . . ?
N5 C38 N6 122.2(2) . . ?
N5 C38 C76 120.3(2) . . ?
N5 C38 C39 113.6(6) . . ?
N6 C38 C76 117.1(2) . . ?
N6 C38 C39 118.6(5) . . ?
C76 C38 C39 31.4(6) . . ?
H6A O6 H6B 109.5 . . ?
N3 C5 C7 122.9(2) . . ?
C6 C5 N3 106.7(2) . . ?
C6 C5 C7 130.3(2) . . ?
C46 C45 N5 119.3(2) . . ?
C46 C45 C50 122.7(2) . . ?
C50 C45 N5 118.0(2) . . ?
C63 C57 N6 117.9(2) . . ?
C59 C57 N6 118.1(2) . . ?
C59 C57 C63 123.9(2) . . ?
C31 C26 N2 118.3(2) . . ?
C31 C26 C27 122.8(2) . . ?
C27 C26 N2 118.7(2) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C48 C47 C46 121.4(2) . . ?
O2 C3 C4 119.1(2) . . ?
O2 C3 C2 124.3(2) . . ?
C2 C3 C4 116.6(2) . . ?
N4 C6 C8 122.3(2) . . ?
C5 C6 N4 107.0(2) . . ?
C5 C6 C8 130.7(2) . . ?
C14 C15 C23 122.5(2) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C23 120.2(2) . . ?
C45 C46 C54 123.0(2) . . ?
C47 C46 C45 117.3(2) . . ?
C47 C46 C54 119.6(2) . . ?
C26 C31 C30 117.1(2) . . ?
C26 C31 C35 124.3(2) . . ?
C30 C31 C35 118.5(2) . . ?
C45 C50 C51 121.9(2) . . ?
C49 C50 C45 117.0(2) . . ?
C49 C50 C51 120.9(2) . . ?
C15 C14 N1 119.8(2) . . ?
C15 C14 C19 122.4(2) . . ?
C19 C14 N1 117.7(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 H49 119.4 . . ?
H43A C43 H43B 108.4 . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C44 C43 C42 108.4(2) . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C46 C54 H54 108.2 . . ?
C46 C54 C56 109.4(2) . . ?
C55 C54 C46 113.0(2) . . ?
C55 C54 H54 108.2 . . ?
C55 C54 C56 109.7(2) . . ?
C56 C54 H54 108.2 . . ?
C26 C27 C32 124.1(2) . . ?
C28 C27 C26 117.3(2) . . ?
C28 C27 C32 118.5(2) . . ?
N5 C42 C43 109.28(19) . . ?
N5 C42 H42A 109.8 . . ?
N5 C42 H42B 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C50 C51 H51 107.9 . . ?
C50 C51 C53 109.6(2) . . ?
C50 C51 C52 113.6(2) . . ?
C53 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C52 C51 C53 109.9(2) . . ?
N8 C71 C74 121.5(2) . . ?
C70 C71 N8 107.3(2) . . ?
C70 C71 C74 131.2(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C57 C63 C64 123.7(2) . . ?
C57 C63 C62 116.4(3) . . ?
C62 C63 C64 119.9(2) . . ?
N7 C70 C73 123.8(2) . . ?
C71 C70 N7 106.3(2) . . ?
C71 C70 C73 129.8(2) . . ?
N6 C44 C43 110.13(19) . . ?
N6 C44 H44A 109.6 . . ?
N6 C44 H44B 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
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 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
N1 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
N1 C11 C12 110.4(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C57 C59 C60 116.3(3) . . ?
C57 C59 C67 123.0(2) . . ?
C60 C59 C67 120.6(3) . . ?
C63 C64 H64 108.1 . . ?
C63 C64 C65 109.6(2) . . ?
C63 C64 C66 113.2(2) . . ?
C65 C64 H64 108.1 . . ?
C66 C64 H64 108.1 . . ?
C66 C64 C65 109.5(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C32 H32 108.2 . . ?
C27 C32 C33 113.3(2) . . ?
C27 C32 C34 110.0(2) . . ?
C33 C32 H32 108.2 . . ?
C33 C32 C34 108.7(2) . . ?
C34 C32 H32 108.2 . . ?
C14 C19 C20 122.3(2) . . ?
C18 C19 C14 117.5(3) . . ?
C18 C19 C20 120.2(3) . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
N2 C13 C12 109.8(2) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C31 C35 H35 107.8 . . ?
C31 C35 C37 109.2(2) . . ?
C31 C35 C36 112.9(2) . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 111.3(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C23 H23 108.6 . . ?
C15 C23 C24 112.4(2) . . ?
C15 C23 C25 109.5(3) . . ?
C24 C23 H23 108.6 . . ?
C24 C23 C25 109.0(2) . . ?
C25 C23 H23 108.6 . . ?
C11 C12 C13 109.1(2) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C76 C38 121.8(3) . . ?
O4 C76 C77 124.4(3) . . ?
C77 C76 C38 113.8(3) . . ?
C39 C76 O4 158.4(16) . . ?
C39 C76 C38 79.8(16) . . ?
C39 C76 C77 34.0(15) . . ?
C39 C76 C40 92.9(19) . . ?
C40 C76 O4 65.4(11) . . ?
C40 C76 C38 172.6(12) . . ?
C40 C76 C77 59.0(11) . . ?
N7 C41 C77 129.4(2) . . ?
N7 C41 C40 101.2(7) . . ?
N8 C41 N7 107.2(2) . . ?
N8 C41 C77 123.2(3) . . ?
N8 C41 C40 136.7(5) . . ?
C77 C41 C40 43.7(7) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.1(3) . . ?
C61 C62 H62 119.5 . . ?
O3 C77 C76 121.7(3) . . ?
O3 C77 C41 122.0(3) . . ?
C76 C77 C41 116.3(3) . . ?
C39 C77 O3 88.4(13) . . ?
C39 C77 C76 33.3(12) . . ?
C39 C77 C41 149.6(13) . . ?
C39 C77 C40 70.1(16) . . ?
C40 C77 O3 158.5(14) . . ?
C40 C77 C76 36.8(13) . . ?
C40 C77 C41 79.5(13) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
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 . . ?
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 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C67 H67 107.4 . . ?
C59 C67 C68 113.5(3) . . ?
C59 C67 C69 110.5(2) . . ?
C68 C67 H67 107.4 . . ?
C68 C67 C69 110.4(3) . . ?
C69 C67 H67 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C72 H72A 109.5 . . ?
N7 C72 H72B 109.5 . . ?
N7 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C75 H75A 109.5 . . ?
N8 C75 H75B 109.5 . . ?
N8 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C19 C20 H20 108.0 . . ?
C19 C20 C22 110.3(2) . . ?
C19 C20 C21 111.9(3) . . ?
C22 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C21 C20 C22 110.5(3) . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C39 C38 122.4(13) . . ?
C76 C39 O3 168(2) . . ?
C76 C39 C38 68.8(16) . . ?
C76 C39 C77 113(2) . . ?
C76 C39 C40 43.8(14) . . ?
C77 C39 O3 56.1(12) . . ?
C77 C39 C38 178(2) . . ?
C77 C39 C40 68.9(17) . . ?
C40 C39 O3 125(2) . . ?
C40 C39 C38 113(2) . . ?
O4 C40 C41 145(2) . . ?
O4 C40 C77 158(3) . . ?
O4 C40 C39 117(3) . . ?
C76 C40 O4 74.0(16) . . ?
C76 C40 C41 141.0(17) . . ?
C76 C40 C77 84.2(17) . . ?
C76 C40 C39 43.2(16) . . ?
C77 C40 C41 56.8(9) . . ?
C77 C40 C39 41.0(11) . . ?
C39 C40 C41 97.8(15) . . ?

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
O1 C2 C3 O2 179.7(2) . . . . ?
O1 C2 C3 C4 -2.8(3) . . . . ?
O4 C76 C77 O3 177.2(3) . . . . ?
O4 C76 C77 C41 -1.0(4) . . . . ?
O4 C76 C77 C39 -178.6(18) . . . . ?
O4 C76 C77 C40 -1.9(11) . . . . ?
O4 C76 C39 O3 18(11) . . . . ?
O4 C76 C39 C38 -178(3) . . . . ?
O4 C76 C39 C77 3(4) . . . . ?
O4 C76 C39 C40 0(3) . . . . ?
O4 C76 C40 C41 177(2) . . . . ?
O4 C76 C40 C77 178.3(10) . . . . ?
O4 C76 C40 C39 -179.9(10) . . . . ?
O3 C77 C39 C76 176.4(15) . . . . ?
O3 C77 C39 C40 178.5(8) . . . . ?
O3 C77 C40 O4 2(5) . . . . ?
O3 C77 C40 C76 -2(3) . . . . ?
O3 C77 C40 C41 177.1(18) . . . . ?
O3 C77 C40 C39 -4(2) . . . . ?
O3 C39 C40 O4 -175.8(11) . . . . ?
O3 C39 C40 C76 -175.7(19) . . . . ?
O3 C39 C40 C41 2.4(16) . . . . ?
O3 C39 C40 C77 1.5(8) . . . . ?
N3 C4 C3 O2 -122.1(3) . . . . ?
N3 C4 C3 C2 60.3(3) . . . . ?
N3 C5 C6 N4 0.7(3) . . . . ?
N3 C5 C6 C8 -179.3(2) . . . . ?
N5 C38 C76 O4 -94.6(3) . . . . ?
N5 C38 C76 C77 85.1(3) . . . . ?
N5 C38 C76 C39 86.1(10) . . . . ?
N5 C38 C39 O3 66.1(10) . . . . ?
N5 C38 C39 C76 -110.0(9) . . . . ?
N5 C38 C39 C40 -110.9(12) . . . . ?
N5 C45 C46 C47 175.4(2) . . . . ?
N5 C45 C46 C54 -6.8(3) . . . . ?
N5 C45 C50 C49 -172.6(2) . . . . ?
N5 C45 C50 C51 11.8(3) . . . . ?
N1 C1 C2 O1 -69.7(3) . . . . ?
N1 C1 C2 C3 110.2(2) . . . . ?
N1 C14 C19 C18 176.8(2) . . . . ?
N1 C14 C19 C20 -1.5(3) . . . . ?
N1 C11 C12 C13 -52.3(3) . . . . ?
N6 C38 C76 O4 78.2(3) . . . . ?
N6 C38 C76 C77 -102.1(3) . . . . ?
N6 C38 C76 C39 -101.1(10) . . . . ?
N6 C38 C39 O3 -87.9(11) . . . . ?
N6 C38 C39 C76 96.0(8) . . . . ?
N6 C38 C39 C40 95.0(11) . . . . ?
N6 C57 C63 C64 3.1(4) . . . . ?
N6 C57 C63 C62 -178.9(2) . . . . ?
N6 C57 C59 C60 179.2(2) . . . . ?
N6 C57 C59 C67 -3.6(4) . . . . ?
N4 C4 C3 O2 51.3(3) . . . . ?
N4 C4 C3 C2 -126.4(2) . . . . ?
N2 C1 C2 O1 105.7(3) . . . . ?
N2 C1 C2 C3 -74.5(3) . . . . ?
N2 C26 C31 C30 -178.1(2) . . . . ?
N2 C26 C31 C35 -2.4(3) . . . . ?
N2 C26 C27 C28 177.8(2) . . . . ?
N2 C26 C27 C32 1.2(3) . . . . ?
N2 C13 C12 C11 54.2(3) . . . . ?
N7 C41 C77 O3 120.9(3) . . . . ?
N7 C41 C77 C76 -61.0(4) . . . . ?
N7 C41 C77 C39 -58(2) . . . . ?
N7 C41 C77 C40 -60.4(8) . . . . ?
N7 C41 C40 O4 -47(2) . . . . ?
N7 C41 C40 C76 138(2) . . . . ?
N7 C41 C40 C77 136.8(5) . . . . ?
N7 C41 C40 C39 136.0(10) . . . . ?
N8 C71 C70 N7 0.1(3) . . . . ?
N8 C71 C70 C73 -177.4(3) . . . . ?
N8 C41 C77 O3 -53.6(4) . . . . ?
N8 C41 C77 C76 124.5(3) . . . . ?
N8 C41 C77 C39 127(2) . . . . ?
N8 C41 C77 C40 125.1(7) . . . . ?
N8 C41 C40 O4 84(2) . . . . ?
N8 C41 C40 C76 -91(2) . . . . ?
N8 C41 C40 C77 -92.6(9) . . . . ?
N8 C41 C40 C39 -93.3(12) . . . . ?
C1 N1 C14 C15 -90.4(3) . . . . ?
C1 N1 C14 C19 92.5(3) . . . . ?
C1 N1 C11 C12 26.3(3) . . . . ?
C1 N2 C26 C31 -72.7(3) . . . . ?
C1 N2 C26 C27 111.5(3) . . . . ?
C1 N2 C13 C12 -30.2(3) . . . . ?
C1 C2 C3 O2 -0.2(3) . . . . ?
C1 C2 C3 C4 177.34(19) . . . . ?
C4 N3 C5 C6 -0.8(3) . . . . ?
C4 N3 C5 C7 176.1(2) . . . . ?
C4 N4 C6 C5 -0.4(3) . . . . ?
C4 N4 C6 C8 179.6(2) . . . . ?
C38 N5 C45 C46 -104.9(3) . . . . ?
C38 N5 C45 C50 75.3(3) . . . . ?
C38 N5 C42 C43 32.1(3) . . . . ?
C38 N6 C57 C63 97.2(3) . . . . ?
C38 N6 C57 C59 -85.8(3) . . . . ?
C38 N6 C44 C43 -22.7(3) . . . . ?
C38 C76 C77 O3 -2.5(4) . . . . ?
C38 C76 C77 C41 179.4(2) . . . . ?
C38 C76 C77 C39 1.7(18) . . . . ?
C38 C76 C77 C40 178.4(13) . . . . ?
C38 C76 C39 O3 -164(9) . . . . ?
C38 C76 C39 C77 -178.4(17) . . . . ?
C38 C76 C39 C40 178.8(11) . . . . ?
C38 C39 C40 O4 1.1(18) . . . . ?
C38 C39 C40 C76 1.2(11) . . . . ?
C38 C39 C40 C41 179.3(8) . . . . ?
C38 C39 C40 C77 178.4(16) . . . . ?
C5 N3 C4 N4 0.6(3) . . . . ?
C5 N3 C4 C3 174.7(2) . . . . ?
C45 N5 C38 N6 -177.2(2) . . . . ?
C45 N5 C38 C76 -4.8(3) . . . . ?
C45 N5 C38 C39 29.8(7) . . . . ?
C45 N5 C42 C43 -150.7(2) . . . . ?
C45 C46 C54 C55 132.8(3) . . . . ?
C45 C46 C54 C56 -104.7(3) . . . . ?
C45 C50 C49 C48 -4.4(4) . . . . ?
C45 C50 C51 C53 86.6(3) . . . . ?
C45 C50 C51 C52 -150.0(2) . . . . ?
C57 N6 C38 N5 172.1(2) . . . . ?
C57 N6 C38 C76 -0.5(3) . . . . ?
C57 N6 C38 C39 -36.2(8) . . . . ?
C57 N6 C44 C43 159.8(2) . . . . ?
C57 C63 C64 C65 109.7(3) . . . . ?
C57 C63 C64 C66 -127.7(3) . . . . ?
C57 C63 C62 C61 -1.2(4) . . . . ?
C57 C59 C60 C61 0.5(4) . . . . ?
C57 C59 C67 C68 133.2(3) . . . . ?
C57 C59 C67 C69 -102.2(3) . . . . ?
C26 N2 C1 N1 171.9(2) . . . . ?
C26 N2 C1 C2 -3.3(3) . . . . ?
C26 N2 C13 C12 159.6(2) . . . . ?
C26 C31 C30 C29 0.7(4) . . . . ?
C26 C31 C35 C37 -98.4(3) . . . . ?
C26 C31 C35 C36 137.3(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C26 C27 C32 C33 -131.4(3) . . . . ?
C26 C27 C32 C34 106.7(3) . . . . ?
C47 C46 C54 C55 -49.5(3) . . . . ?
C47 C46 C54 C56 73.0(3) . . . . ?
C6 N4 C4 N3 -0.1(3) . . . . ?
C6 N4 C4 C3 -174.6(2) . . . . ?
C15 C14 C19 C18 -0.3(4) . . . . ?
C15 C14 C19 C20 -178.5(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C46 C45 C50 C49 7.5(4) . . . . ?
C46 C45 C50 C51 -168.1(2) . . . . ?
C46 C47 C48 C49 4.4(4) . . . . ?
C31 C26 C27 C28 2.2(3) . . . . ?
C31 C26 C27 C32 -174.4(2) . . . . ?
C31 C30 C29 C28 1.2(4) . . . . ?
C50 C45 C46 C47 -4.7(4) . . . . ?
C50 C45 C46 C54 173.1(2) . . . . ?
C50 C49 C48 C47 -1.3(4) . . . . ?
C14 N1 C1 N2 -173.9(2) . . . . ?
C14 N1 C1 C2 1.4(3) . . . . ?
C14 N1 C11 C12 -159.5(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C14 C15 C23 C24 130.2(3) . . . . ?
C14 C15 C23 C25 -108.5(3) . . . . ?
C14 C19 C18 C17 0.6(4) . . . . ?
C14 C19 C20 C22 106.9(3) . . . . ?
C14 C19 C20 C21 -129.7(3) . . . . ?
C49 C50 C51 C53 -88.8(3) . . . . ?
C49 C50 C51 C52 34.6(3) . . . . ?
C48 C47 C46 C45 -1.4(4) . . . . ?
C48 C47 C46 C54 -179.2(2) . . . . ?
C27 C26 C31 C30 -2.4(3) . . . . ?
C27 C26 C31 C35 173.2(2) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C42 N5 C38 N6 0.0(3) . . . . ?
C42 N5 C38 C76 172.4(2) . . . . ?
C42 N5 C38 C39 -153.0(7) . . . . ?
C42 N5 C45 C46 77.9(3) . . . . ?
C42 N5 C45 C50 -102.0(3) . . . . ?
C42 C43 C44 N6 52.7(3) . . . . ?
C51 C50 C49 C48 171.3(2) . . . . ?
C71 N8 C41 N7 -1.0(3) . . . . ?
C71 N8 C41 C77 174.5(3) . . . . ?
C71 N8 C41 C40 -129.8(11) . . . . ?
C9 N3 C4 N4 -179.6(2) . . . . ?
C9 N3 C4 C3 -5.4(4) . . . . ?
C9 N3 C5 C6 179.3(2) . . . . ?
C9 N3 C5 C7 -3.7(4) . . . . ?
C10 N4 C4 N3 -177.7(2) . . . . ?
C10 N4 C4 C3 7.8(3) . . . . ?
C10 N4 C6 C5 177.2(2) . . . . ?
C10 N4 C6 C8 -2.8(4) . . . . ?
C63 C57 C59 C60 -4.0(4) . . . . ?
C63 C57 C59 C67 173.1(2) . . . . ?
C63 C62 C61 C60 -2.0(5) . . . . ?
C70 N7 C41 N8 1.1(3) . . . . ?
C70 N7 C41 C77 -174.1(3) . . . . ?
C70 N7 C41 C40 148.1(6) . . . . ?
C44 N6 C38 N5 -5.3(3) . . . . ?
C44 N6 C38 C76 -177.9(2) . . . . ?
C44 N6 C38 C39 146.4(8) . . . . ?
C44 N6 C57 C63 -85.2(3) . . . . ?
C44 N6 C57 C59 91.7(3) . . . . ?
C44 C43 C42 N5 -57.4(3) . . . . ?
C7 C5 C6 N4 -175.9(2) . . . . ?
C7 C5 C6 C8 4.1(5) . . . . ?
C28 C27 C32 C33 52.0(3) . . . . ?
C28 C27 C32 C34 -69.9(3) . . . . ?
C11 N1 C1 N2 0.1(4) . . . . ?
C11 N1 C1 C2 175.4(2) . . . . ?
C11 N1 C14 C15 95.4(3) . . . . ?
C11 N1 C14 C19 -81.7(3) . . . . ?
C59 C57 C63 C64 -173.6(2) . . . . ?
C59 C57 C63 C62 4.3(4) . . . . ?
C59 C60 C61 C62 2.4(5) . . . . ?
C64 C63 C62 C61 176.8(3) . . . . ?
C30 C31 C35 C37 77.2(3) . . . . ?
C30 C31 C35 C36 -47.1(3) . . . . ?
C32 C27 C28 C29 176.6(2) . . . . ?
C13 N2 C1 N1 2.2(3) . . . . ?
C13 N2 C1 C2 -173.0(2) . . . . ?
C13 N2 C26 C31 97.6(3) . . . . ?
C13 N2 C26 C27 -78.2(3) . . . . ?
C35 C31 C30 C29 -175.2(2) . . . . ?
C16 C15 C14 N1 -177.2(2) . . . . ?
C16 C15 C14 C19 -0.2(3) . . . . ?
C16 C15 C23 C24 -51.8(3) . . . . ?
C16 C15 C23 C25 69.5(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C23 C15 C14 N1 0.9(3) . . . . ?
C23 C15 C14 C19 177.9(2) . . . . ?
C23 C15 C16 C17 -177.8(2) . . . . ?
C76 O4 C40 C41 -177(3) . . . . ?
C76 O4 C40 C77 -5(3) . . . . ?
C76 O4 C40 C39 0.1(8) . . . . ?
C76 C38 C39 O3 176.1(18) . . . . ?
C76 C38 C39 C40 -0.9(8) . . . . ?
C76 C77 C39 O3 -176.4(15) . . . . ?
C76 C77 C39 C40 2.1(14) . . . . ?
C76 C77 C40 O4 4(3) . . . . ?
C76 C77 C40 C41 179.2(11) . . . . ?
C76 C77 C40 C39 -1.9(13) . . . . ?
C76 C39 C40 O4 -0.1(11) . . . . ?
C76 C39 C40 C41 178.1(16) . . . . ?
C76 C39 C40 C77 177.2(19) . . . . ?
C41 N7 C70 C71 -0.8(3) . . . . ?
C41 N7 C70 C73 177.0(3) . . . . ?
C41 N8 C71 C70 0.6(3) . . . . ?
C41 N8 C71 C74 -178.5(3) . . . . ?
C41 C77 C39 O3 179.3(18) . . . . ?
C41 C77 C39 C76 -4(3) . . . . ?
C41 C77 C39 C40 -2(2) . . . . ?
C41 C77 C40 O4 -175(4) . . . . ?
C41 C77 C40 C76 -179.2(11) . . . . ?
C41 C77 C40 C39 178.9(11) . . . . ?
C62 C63 C64 C65 -68.2(3) . . . . ?
C62 C63 C64 C66 54.4(3) . . . . ?
C77 O3 C39 C38 -178.3(17) . . . . ?
C77 O3 C39 C76 -17(8) . . . . ?
C77 O3 C39 C40 -1.7(9) . . . . ?
C77 C76 C39 O3 15(7) . . . . ?
C77 C76 C39 C38 178.4(17) . . . . ?
C77 C76 C39 C40 -2.8(19) . . . . ?
C77 C76 C40 O4 -178.3(10) . . . . ?
C77 C76 C40 C41 -1.1(15) . . . . ?
C77 C76 C40 C39 1.8(13) . . . . ?
C77 C41 C40 O4 177(2) . . . . ?
C77 C41 C40 C76 1.3(18) . . . . ?
C77 C41 C40 C39 -0.7(8) . . . . ?
C77 C39 C40 O4 -177.3(15) . . . . ?
C77 C39 C40 C76 -177.2(19) . . . . ?
C77 C39 C40 C41 0.9(10) . . . . ?
C18 C19 C20 C22 -71.3(3) . . . . ?
C18 C19 C20 C21 52.2(3) . . . . ?
C74 C71 C70 N7 179.0(3) . . . . ?
C74 C71 C70 C73 1.5(5) . . . . ?
C60 C59 C67 C68 -49.8(4) . . . . ?
C60 C59 C67 C69 74.9(3) . . . . ?
C67 C59 C60 C61 -176.7(3) . . . . ?
C72 N7 C70 C71 -172.7(3) . . . . ?
C72 N7 C70 C73 5.0(4) . . . . ?
C72 N7 C41 N8 173.0(3) . . . . ?
C72 N7 C41 C77 -2.2(5) . . . . ?
C72 N7 C41 C40 -40.0(7) . . . . ?
C75 N8 C71 C70 -178.3(3) . . . . ?
C75 N8 C71 C74 2.7(4) . . . . ?
C75 N8 C41 N7 177.8(3) . . . . ?
C75 N8 C41 C77 -6.6(5) . . . . ?
C75 N8 C41 C40 49.0(11) . . . . ?
C20 C19 C18 C17 178.8(3) . . . . ?
C39 O3 C77 C76 2.3(9) . . . . ?
C39 O3 C77 C41 -179.6(11) . . . . ?
C39 O3 C77 C40 4(2) . . . . ?
C39 C38 C76 O4 179.3(11) . . . . ?
C39 C38 C76 C77 -1.0(10) . . . . ?
C39 C76 C77 O3 -4.2(18) . . . . ?
C39 C76 C77 C41 177.6(19) . . . . ?
C39 C76 C77 C40 177(2) . . . . ?
C39 C76 C40 O4 179.9(10) . . . . ?
C39 C76 C40 C41 -3(2) . . . . ?
C39 C76 C40 C77 -1.8(12) . . . . ?
C39 C77 C40 O4 6(4) . . . . ?
C39 C77 C40 C76 1.9(13) . . . . ?
C39 C77 C40 C41 -178.9(11) . . . . ?
C40 O4 C76 C38 -178.6(13) . . . . ?
C40 O4 C76 C77 1.8(11) . . . . ?
C40 O4 C76 C39 0(3) . . . . ?
C40 C76 C77 O3 179.1(12) . . . . ?
C40 C76 C77 C41 0.9(12) . . . . ?
C40 C76 C77 C39 -177(2) . . . . ?
C40 C76 C39 O3 18(9) . . . . ?
C40 C76 C39 C38 -178.8(11) . . . . ?
C40 C76 C39 C77 2.8(19) . . . . ?
C40 C41 C77 O3 -178.7(8) . . . . ?
C40 C41 C77 C76 -0.6(8) . . . . ?
C40 C41 C77 C39 2(2) . . . . ?
C40 C77 C39 O3 -178.5(8) . . . . ?
C40 C77 C39 C76 -2.1(14) . . . . ?

_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 -0.632 0.000 0.000 355.8 51.8 ?
2 -0.179 0.476 0.466 35.9 0.0 ?
3 0.179 0.524 0.534 35.9 0.0 ?
4 0.292 0.960 0.292 7.3 0.0 ?
5 0.708 0.040 0.708 7.3 0.0 ?

_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_monoclinic-c2c
_database_code_depnum_ccdc_archive 'CCDC 2350849'
loop_
_audit_author_name
_audit_author_address
'Yuna Song'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-24 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, H2 O, C51 H64 N4 O2'
_chemical_formula_sum            'C51 H66 Cl N4 O3'
_chemical_formula_weight         818.52
_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      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                   24.135(5)
_cell_length_b                   22.011(4)
_cell_length_c                   21.701(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.41(3)
_cell_angle_gamma                90
_cell_volume                     9733(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24582
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.514
_cell_measurement_theta_min      1.850
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.719
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24582
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.514
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.719
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700000
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4732
_reflns_number_total             8888
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.950
_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)+(0.0753P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C32(H32), C29(H29)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13), C9(H9), C27(H27), C8(H8), C25(H25), C39(H39),
 C26(H26), C46(H46), C37(H37), C48(H48)
2.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C42(H42A,
 H42B,H42C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C),
 C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
;
_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
Cl1 Cl 0.88647(4) 0.12333(3) 0.16790(3) 0.0614(2) Uani 1 1 d . . . . .
O3 O 0.98357(10) 0.14837(10) 0.33587(10) 0.0628(5) Uani 1 1 d . . . . .
H3A H 0.956107 0.140154 0.291242 0.094 Uiso 1 1 d G . . . .
H3B H 1.020849 0.143054 0.341325 0.094 Uiso 1 1 d G . . . .
O1 O 0.66975(10) 0.31812(10) 0.22295(10) 0.0660(6) Uani 1 1 d . . . . .
O2 O 0.79229(11) 0.42838(10) 0.27143(12) 0.0753(6) Uani 1 1 d . . . . .
N2 N 0.63679(10) 0.46608(10) 0.18528(10) 0.0459(6) Uani 1 1 d . . . . .
N1 N 0.65656(11) 0.43274(10) 0.29609(10) 0.0507(6) Uani 1 1 d . . . . .
N4 N 0.78344(12) 0.27319(11) 0.20596(13) 0.0633(7) Uani 1 1 d . . . . .
N3 N 0.85975(13) 0.30712(12) 0.31150(13) 0.0642(7) Uani 1 1 d . . . . .
C16 C 0.67868(13) 0.49670(13) 0.10913(13) 0.0493(7) Uani 1 1 d . . . . .
C10 C 0.63784(13) 0.45872(12) 0.11928(13) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.59442(13) 0.51525(12) 0.18396(14) 0.0500(7) Uani 1 1 d . . . . .
H5A H 0.563177 0.528251 0.132984 0.060 Uiso 1 1 calc R . . . .
H5B H 0.621698 0.550689 0.211756 0.060 Uiso 1 1 calc R . . . .
C6 C 0.55729(13) 0.49299(13) 0.21718(13) 0.0485(7) Uani 1 1 d . . . . .
H6A H 0.528471 0.458638 0.188374 0.058 Uiso 1 1 calc R . . . .
H6B H 0.529587 0.525973 0.217560 0.058 Uiso 1 1 calc R . . . .
C11 C 0.59243(13) 0.41857(12) 0.06555(13) 0.0485(7) Uani 1 1 d . . . . .
C1 C 0.66621(13) 0.42845(13) 0.24167(14) 0.0514(7) Uani 1 1 d . . . . .
C23 C 0.69881(15) 0.40404(14) 0.36688(14) 0.0574(8) Uani 1 1 d . . . . .
C17 C 0.72400(14) 0.54386(13) 0.16467(14) 0.0524(7) Uani 1 1 d . . . . .
H17 H 0.725675 0.536174 0.211061 0.063 Uiso 1 1 calc R . . . .
C14 C 0.67387(14) 0.49251(13) 0.04241(14) 0.0550(7) Uani 1 1 d . . . . .
H14 H 0.700626 0.517863 0.033383 0.066 Uiso 1 1 calc R . . . .
C7 C 0.60663(14) 0.47273(13) 0.29410(14) 0.0535(7) Uani 1 1 d . . . . .
H7A H 0.628323 0.508768 0.325196 0.064 Uiso 1 1 calc R . . . .
H7B H 0.583761 0.450725 0.313968 0.064 Uiso 1 1 calc R . . . .
C12 C 0.59074(14) 0.41632(13) 0.00041(14) 0.0537(7) Uani 1 1 d . . . . .
H12 H 0.561106 0.389342 -0.037090 0.064 Uiso 1 1 calc R . . . .
C20 C 0.54200(14) 0.38305(12) 0.07224(14) 0.0519(7) Uani 1 1 d . . . . .
H20 H 0.554389 0.385261 0.124160 0.062 Uiso 1 1 calc R . . . .
C28 C 0.75489(15) 0.43635(15) 0.41909(15) 0.0602(8) Uani 1 1 d . . . . .
C13 C 0.63131(15) 0.45255(14) -0.01068(14) 0.0574(8) Uani 1 1 d . . . . .
H13 H 0.629802 0.449846 -0.055244 0.069 Uiso 1 1 calc R . . . .
C21 C 0.47465(14) 0.41300(15) 0.02431(15) 0.0657(8) Uani 1 1 d . . . . .
H21A H 0.461375 0.410943 -0.026956 0.099 Uiso 1 1 calc GR . . . .
H21B H 0.477167 0.455593 0.038737 0.099 Uiso 1 1 calc GR . . . .
H21C H 0.442324 0.391613 0.030491 0.099 Uiso 1 1 calc GR . . . .
C22 C 0.53905(16) 0.31586(13) 0.05183(16) 0.0671(9) Uani 1 1 d . . . . .
H22A H 0.506898 0.294700 0.058489 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.582374 0.297325 0.083252 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.526006 0.312654 0.000708 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.72760(16) 0.26539(15) 0.13129(16) 0.0640(9) Uani 1 1 d . . . . .
C18 C 0.79397(14) 0.53976(15) 0.18152(15) 0.0658(8) Uani 1 1 d . . . . .
H18A H 0.810459 0.498263 0.196689 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.822187 0.568115 0.220922 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.794171 0.550256 0.137753 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.67708(16) 0.35090(14) 0.38247(15) 0.0634(8) Uani 1 1 d . . . . .
C40 C 0.72474(16) 0.30163(15) 0.07746(17) 0.0659(9) Uani 1 1 d . . . . .
C19 C 0.69612(15) 0.60785(13) 0.13812(15) 0.0623(8) Uani 1 1 d . . . . .
H19A H 0.690135 0.615112 0.090356 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.726688 0.637962 0.173163 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.653731 0.611361 0.133888 0.094 Uiso 1 1 calc GR . . . .
C4 C 0.79753(17) 0.31727(15) 0.25520(17) 0.0678(9) Uani 1 1 d . . . . .
C9 C 0.83677(16) 0.23546(15) 0.23165(18) 0.0675(9) Uani 1 1 d . . . . .
H9 H 0.839566 0.200970 0.207124 0.081 Uiso 1 1 calc R . . . .
C36 C 0.68596(17) 0.21688(16) 0.11687(16) 0.0684(9) Uani 1 1 d . . . . .
C44 C 0.89647(16) 0.33853(14) 0.38080(17) 0.0644(8) Uani 1 1 d . . . . .
C27 C 0.79089(16) 0.41093(17) 0.48935(16) 0.0710(9) Uani 1 1 d . . . . .
H27 H 0.829771 0.430536 0.526253 0.085 Uiso 1 1 calc R . . . .
C38 C 0.63495(17) 0.23885(17) -0.01232(16) 0.0699(9) Uani 1 1 d . . . . .
C8 C 0.88417(17) 0.25588(15) 0.29742(18) 0.0692(9) Uani 1 1 d . . . . .
H8 H 0.926394 0.238471 0.328338 0.083 Uiso 1 1 calc R . . . .
C25 C 0.71525(18) 0.32832(16) 0.45355(16) 0.0721(10) Uani 1 1 d . . . . .
H25 H 0.702575 0.291784 0.466043 0.087 Uiso 1 1 calc R . . . .
C32 C 0.61368(17) 0.31909(14) 0.32806(16) 0.0664(9) Uani 1 1 d . . . . .
H32 H 0.594421 0.340444 0.280146 0.080 Uiso 1 1 calc R . . . .
C45 C 0.89046(16) 0.31795(14) 0.43729(17) 0.0634(8) Uani 1 1 d . . . . .
C29 C 0.77588(15) 0.49718(15) 0.40578(15) 0.0639(8) Uani 1 1 d . . . . .
H29 H 0.745484 0.507732 0.353097 0.077 Uiso 1 1 calc R . . . .
C39 C 0.67745(18) 0.28708(16) 0.00540(18) 0.0707(9) Uani 1 1 d . . . . .
H39 H 0.674329 0.311073 -0.032728 0.085 Uiso 1 1 calc R . . . .
C26 C 0.77093(18) 0.35829(17) 0.50568(17) 0.0753(10) Uani 1 1 d . . . . .
H26 H 0.795990 0.342289 0.553772 0.090 Uiso 1 1 calc R . . . .
C46 C 0.93116(17) 0.34451(15) 0.50547(18) 0.0710(9) Uani 1 1 d . . . . .
H46 H 0.927408 0.331734 0.544899 0.085 Uiso 1 1 calc R . . . .
C47 C 0.97670(18) 0.38862(17) 0.51816(19) 0.0781(10) Uani 1 1 d . . . . .
C37 C 0.63951(17) 0.20431(16) 0.04443(17) 0.0726(9) Uani 1 1 d . . . . .
H37 H 0.609993 0.171447 0.032915 0.087 Uiso 1 1 calc R . . . .
C30 C 0.77065(16) 0.54725(15) 0.45143(15) 0.0701(9) Uani 1 1 d . . . . .
H30A H 0.725305 0.549783 0.439232 0.105 Uiso 1 1 calc GR . . . .
H30B H 0.783447 0.586247 0.440872 0.105 Uiso 1 1 calc GR . . . .
H30C H 0.799860 0.537767 0.503409 0.105 Uiso 1 1 calc GR . . . .
C49 C 0.94254(18) 0.38218(16) 0.39058(19) 0.0730(9) Uani 1 1 d . . . . .
C2 C 0.7019(2) 0.3673(2) 0.23816(16) 0.0875(12) Uani 1 1 d . . . . .
C41 C 0.77214(18) 0.35272(16) 0.09493(18) 0.0801(10) Uani 1 1 d . . . . .
H41A H 0.761477 0.386647 0.116050 0.120 Uiso 1 1 calc GR . . . .
H41B H 0.769011 0.366210 0.050125 0.120 Uiso 1 1 calc GR . . . .
H41C H 0.816896 0.338679 0.130021 0.120 Uiso 1 1 calc GR . . . .
C51 C 0.84282(17) 0.26899(16) 0.42547(17) 0.0770(10) Uani 1 1 d . . . . .
H51A H 0.798110 0.282656 0.389592 0.116 Uiso 1 1 calc GR . . . .
H51B H 0.846493 0.259849 0.471720 0.116 Uiso 1 1 calc GR . . . .
H51C H 0.852609 0.232359 0.407338 0.116 Uiso 1 1 calc GR . . . .
C48 C 0.98161(18) 0.40653(17) 0.4603(2) 0.0833(10) Uani 1 1 d . . . . .
H48 H 1.012961 0.436734 0.468446 0.100 Uiso 1 1 calc R . . . .
C42 C 0.58410(17) 0.22294(17) -0.09095(16) 0.0851(11) Uani 1 1 d . . . . .
H42A H 0.540761 0.236613 -0.102962 0.128 Uiso 1 1 calc GR . . . .
H42B H 0.583418 0.178840 -0.097542 0.128 Uiso 1 1 calc GR . . . .
H42C H 0.595229 0.243075 -0.123218 0.128 Uiso 1 1 calc GR . . . .
C33 C 0.56432(17) 0.32282(17) 0.35100(18) 0.0792(10) Uani 1 1 d . . . . .
H33A H 0.583176 0.304460 0.399378 0.119 Uiso 1 1 calc GR . . . .
H33B H 0.524294 0.300911 0.315609 0.119 Uiso 1 1 calc GR . . . .
H33C H 0.553675 0.365484 0.352812 0.119 Uiso 1 1 calc GR . . . .
C3 C 0.7615(2) 0.3778(2) 0.25337(17) 0.0899(12) Uani 1 1 d . . . . .
C34 C 0.62483(19) 0.25207(15) 0.31664(18) 0.0851(11) Uani 1 1 d . . . . .
H34A H 0.658846 0.249743 0.305072 0.128 Uiso 1 1 calc GR . . . .
H34B H 0.583848 0.234883 0.276258 0.128 Uiso 1 1 calc GR . . . .
H34C H 0.638891 0.229035 0.361339 0.128 Uiso 1 1 calc GR . . . .
C43 C 0.69110(18) 0.17785(16) 0.17679(17) 0.0849(11) Uani 1 1 d . . . . .
H43A H 0.730182 0.152068 0.197156 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.651933 0.152233 0.156860 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.694522 0.203886 0.215328 0.127 Uiso 1 1 calc GR . . . .
C31 C 0.84571(17) 0.49667(19) 0.42200(19) 0.0891(11) Uani 1 1 d . . . . .
H31A H 0.876539 0.486951 0.473611 0.134 Uiso 1 1 calc GR . . . .
H31B H 0.856237 0.536756 0.411280 0.134 Uiso 1 1 calc GR . . . .
H31C H 0.849213 0.465984 0.391537 0.134 Uiso 1 1 calc GR . . . .
C50 C 0.94768(19) 0.40269(19) 0.3274(2) 0.0929(12) Uani 1 1 d . . . . .
H50A H 0.907747 0.424755 0.292076 0.139 Uiso 1 1 calc GR . . . .
H50B H 0.952844 0.367163 0.303696 0.139 Uiso 1 1 calc GR . . . .
H50C H 0.985785 0.429465 0.345431 0.139 Uiso 1 1 calc GR . . . .
C52 C 1.01888(19) 0.4172(2) 0.5925(2) 0.1024(13) Uani 1 1 d . . . . .
H52A H 0.991931 0.444166 0.601915 0.154 Uiso 1 1 calc GR . . . .
H52B H 1.054072 0.440749 0.593992 0.154 Uiso 1 1 calc GR . . . .
H52C H 1.038058 0.385322 0.629740 0.154 Uiso 1 1 calc GR . . . .


_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
O3 H3A 0.8497 . ?
O3 H3B 0.8503 . ?
O1 C2 1.269(4) . ?
O2 C3 1.278(4) . ?
N2 C10 1.455(3) . ?
N2 C5 1.479(3) . ?
N2 C1 1.325(3) . ?
N1 C1 1.324(3) . ?
N1 C23 1.456(3) . ?
N1 C7 1.474(3) . ?
N4 C35 1.460(4) . ?
N4 C4 1.345(4) . ?
N4 C9 1.374(4) . ?
N3 C4 1.353(4) . ?
N3 C44 1.448(4) . ?
N3 C8 1.381(4) . ?
C16 C10 1.397(4) . ?
C16 C17 1.521(4) . ?
C16 C14 1.392(3) . ?
C10 C11 1.404(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(3) . ?
C11 C12 1.393(4) . ?
C11 C20 1.518(4) . ?
C1 C2 1.622(5) . ?
C23 C28 1.406(4) . ?
C23 C24 1.396(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(4) . ?
C17 C19 1.534(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.374(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.532(4) . ?
C20 C22 1.534(4) . ?
C28 C27 1.405(4) . ?
C28 C29 1.513(4) . ?
C13 H13 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 C40 1.385(4) . ?
C35 C36 1.382(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 C25 1.397(4) . ?
C24 C32 1.513(4) . ?
C40 C39 1.392(4) . ?
C40 C41 1.501(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C3 1.581(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.341(4) . ?
C36 C37 1.384(4) . ?
C36 C43 1.507(4) . ?
C44 C45 1.386(4) . ?
C44 C49 1.397(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(5) . ?
C38 C39 1.380(5) . ?
C38 C37 1.401(4) . ?
C38 C42 1.515(4) . ?
C8 H8 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(4) . ?
C32 C34 1.543(4) . ?
C45 C46 1.392(4) . ?
C45 C51 1.494(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.532(4) . ?
C29 C31 1.526(4) . ?
C39 H39 0.9500 . ?
C26 H26 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.379(5) . ?
C47 C48 1.380(5) . ?
C47 C52 1.508(5) . ?
C37 H37 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C49 C48 1.392(5) . ?
C49 C50 1.511(5) . ?
C2 C3 1.311(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 H48 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
H3A O3 H3B 104.5 . . ?
C10 N2 C5 116.05(19) . . ?
C1 N2 C10 123.8(2) . . ?
C1 N2 C5 119.9(2) . . ?
C1 N1 C23 123.5(2) . . ?
C1 N1 C7 123.3(2) . . ?
C23 N1 C7 112.9(2) . . ?
C4 N4 C35 131.0(3) . . ?
C4 N4 C9 109.3(3) . . ?
C9 N4 C35 119.1(3) . . ?
C4 N3 C44 128.6(3) . . ?
C4 N3 C8 109.5(3) . . ?
C8 N3 C44 121.6(3) . . ?
C10 C16 C17 123.5(2) . . ?
C14 C16 C10 116.8(3) . . ?
C14 C16 C17 119.6(3) . . ?
C16 C10 N2 118.3(2) . . ?
C16 C10 C11 123.3(2) . . ?
C11 C10 N2 118.0(2) . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 109.7(2) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C5 C6 C7 107.9(2) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C10 C11 C20 123.6(2) . . ?
C12 C11 C10 116.8(3) . . ?
C12 C11 C20 119.3(2) . . ?
N2 C1 C2 120.7(2) . . ?
N1 C1 N2 121.0(2) . . ?
N1 C1 C2 117.0(2) . . ?
C28 C23 N1 117.3(3) . . ?
C24 C23 N1 118.5(3) . . ?
C24 C23 C28 123.6(3) . . ?
C16 C17 H17 107.8 . . ?
C16 C17 C18 112.5(2) . . ?
C16 C17 C19 110.2(2) . . ?
C18 C17 H17 107.8 . . ?
C18 C17 C19 110.5(2) . . ?
C19 C17 H17 107.8 . . ?
C16 C14 H14 119.2 . . ?
C13 C14 C16 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
N1 C7 C6 110.9(2) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C20 H20 108.2 . . ?
C11 C20 C21 109.1(2) . . ?
C11 C20 C22 112.6(2) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 110.5(2) . . ?
C22 C20 H20 108.2 . . ?
C23 C28 C29 124.7(2) . . ?
C27 C28 C23 116.2(3) . . ?
C27 C28 C29 119.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 C35 N4 117.9(3) . . ?
C36 C35 N4 118.0(3) . . ?
C36 C35 C40 123.5(3) . . ?
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 . . ?
C23 C24 C25 117.0(3) . . ?
C23 C24 C32 123.6(3) . . ?
C25 C24 C32 119.3(3) . . ?
C35 C40 C39 117.1(3) . . ?
C35 C40 C41 122.1(3) . . ?
C39 C40 C41 120.8(3) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C4 N3 106.5(3) . . ?
N4 C4 C3 133.4(3) . . ?
N3 C4 C3 119.4(3) . . ?
N4 C9 H9 126.0 . . ?
C8 C9 N4 108.0(3) . . ?
C8 C9 H9 126.0 . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 C43 122.1(3) . . ?
C37 C36 C43 120.5(3) . . ?
C45 C44 N3 117.8(3) . . ?
C45 C44 C49 122.9(3) . . ?
C49 C44 N3 118.7(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 C42 121.6(3) . . ?
C37 C38 C42 120.0(4) . . ?
N3 C8 H8 126.6 . . ?
C9 C8 N3 106.7(3) . . ?
C9 C8 H8 126.6 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C32 H32 107.8 . . ?
C24 C32 C33 111.2(3) . . ?
C24 C32 C34 112.2(3) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 109.8(3) . . ?
C34 C32 H32 107.8 . . ?
C44 C45 C46 117.0(3) . . ?
C44 C45 C51 121.3(3) . . ?
C46 C45 C51 121.7(3) . . ?
C28 C29 H29 107.9 . . ?
C28 C29 C30 111.2(3) . . ?
C28 C29 C31 113.0(3) . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C31 C29 C30 108.6(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 H39 119.0 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.7(3) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 117.9(3) . . ?
C46 C47 C52 121.1(4) . . ?
C48 C47 C52 121.0(4) . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
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 . . ?
C44 C49 C50 120.9(3) . . ?
C48 C49 C44 116.8(3) . . ?
C48 C49 C50 122.3(3) . . ?
O1 C2 C1 117.0(3) . . ?
O1 C2 C3 130.7(4) . . ?
C3 C2 C1 112.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C48 C49 122.7(4) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
O2 C3 C4 120.3(4) . . ?
O2 C3 C2 127.7(5) . . ?
C2 C3 C4 111.8(4) . . ?
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 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O1 C2 C3 O2 -176.7(3) . . . . ?
O1 C2 C3 C4 -2.6(5) . . . . ?
N2 C10 C11 C12 174.7(2) . . . . ?
N2 C10 C11 C20 0.7(4) . . . . ?
N2 C5 C6 C7 58.4(3) . . . . ?
N2 C1 C2 O1 -98.4(3) . . . . ?
N2 C1 C2 C3 82.8(4) . . . . ?
N1 C1 C2 O1 68.7(3) . . . . ?
N1 C1 C2 C3 -110.1(3) . . . . ?
N1 C23 C28 C27 173.2(2) . . . . ?
N1 C23 C28 C29 -2.9(4) . . . . ?
N1 C23 C24 C25 -173.0(3) . . . . ?
N1 C23 C24 C32 3.9(4) . . . . ?
N4 C35 C40 C39 169.8(3) . . . . ?
N4 C35 C40 C41 -7.5(4) . . . . ?
N4 C35 C36 C37 -170.1(3) . . . . ?
N4 C35 C36 C43 8.6(5) . . . . ?
N4 C4 C3 O2 -127.6(4) . . . . ?
N4 C4 C3 C2 57.8(5) . . . . ?
N4 C9 C8 N3 -0.8(4) . . . . ?
N3 C4 C3 O2 41.5(4) . . . . ?
N3 C4 C3 C2 -133.0(3) . . . . ?
N3 C44 C45 C46 173.5(3) . . . . ?
N3 C44 C45 C51 -5.9(4) . . . . ?
N3 C44 C49 C48 -173.3(3) . . . . ?
N3 C44 C49 C50 8.4(5) . . . . ?
C16 C10 C11 C12 2.0(4) . . . . ?
C16 C10 C11 C20 -172.0(2) . . . . ?
C16 C14 C13 C12 1.6(4) . . . . ?
C10 N2 C5 C6 136.9(2) . . . . ?
C10 N2 C1 N1 -171.1(3) . . . . ?
C10 N2 C1 C2 -4.6(4) . . . . ?
C10 C16 C17 C18 130.4(3) . . . . ?
C10 C16 C17 C19 -105.9(3) . . . . ?
C10 C16 C14 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C11 C20 C21 103.5(3) . . . . ?
C10 C11 C20 C22 -133.4(3) . . . . ?
C5 N2 C10 C16 82.0(3) . . . . ?
C5 N2 C10 C11 -91.0(3) . . . . ?
C5 N2 C1 N1 2.4(4) . . . . ?
C5 N2 C1 C2 168.9(3) . . . . ?
C5 C6 C7 N1 -48.4(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C1 N2 C10 C16 -104.4(3) . . . . ?
C1 N2 C10 C11 82.6(3) . . . . ?
C1 N2 C5 C6 -37.0(3) . . . . ?
C1 N1 C23 C28 86.0(3) . . . . ?
C1 N1 C23 C24 -102.7(3) . . . . ?
C1 N1 C7 C6 16.1(4) . . . . ?
C1 C2 C3 O2 1.9(5) . . . . ?
C1 C2 C3 C4 176.0(2) . . . . ?
C23 N1 C1 N2 -163.9(3) . . . . ?
C23 N1 C1 C2 29.1(4) . . . . ?
C23 N1 C7 C6 -170.5(2) . . . . ?
C23 C28 C27 C26 -1.5(4) . . . . ?
C23 C28 C29 C30 113.2(3) . . . . ?
C23 C28 C29 C31 -124.3(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C23 C24 C32 C33 -112.4(3) . . . . ?
C23 C24 C32 C34 124.1(3) . . . . ?
C17 C16 C10 N2 2.3(4) . . . . ?
C17 C16 C10 C11 174.9(2) . . . . ?
C17 C16 C14 C13 -176.9(3) . . . . ?
C14 C16 C10 N2 -174.0(2) . . . . ?
C14 C16 C10 C11 -1.4(4) . . . . ?
C14 C16 C17 C18 -53.5(3) . . . . ?
C14 C16 C17 C19 70.3(3) . . . . ?
C7 N1 C1 N2 8.8(4) . . . . ?
C7 N1 C1 C2 -158.2(3) . . . . ?
C7 N1 C23 C28 -87.4(3) . . . . ?
C7 N1 C23 C24 83.9(3) . . . . ?
C12 C11 C20 C21 -70.3(3) . . . . ?
C12 C11 C20 C22 52.7(3) . . . . ?
C20 C11 C12 C13 173.4(3) . . . . ?
C28 C23 C24 C25 -2.3(4) . . . . ?
C28 C23 C24 C32 174.6(3) . . . . ?
C28 C27 C26 C25 0.6(5) . . . . ?
C35 N4 C4 N3 -170.9(3) . . . . ?
C35 N4 C4 C3 -0.7(6) . . . . ?
C35 N4 C9 C8 172.7(3) . . . . ?
C35 C40 C39 C38 0.1(5) . . . . ?
C35 C36 C37 C38 0.5(5) . . . . ?
C24 C23 C28 C27 2.4(4) . . . . ?
C24 C23 C28 C29 -173.7(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C40 C35 C36 C37 0.4(5) . . . . ?
C40 C35 C36 C43 179.1(3) . . . . ?
C4 N4 C35 C40 74.8(4) . . . . ?
C4 N4 C35 C36 -114.2(4) . . . . ?
C4 N4 C9 C8 0.4(4) . . . . ?
C4 N3 C44 C45 87.5(4) . . . . ?
C4 N3 C44 C49 -101.1(4) . . . . ?
C4 N3 C8 C9 1.0(4) . . . . ?
C9 N4 C35 C40 -95.6(3) . . . . ?
C9 N4 C35 C36 75.5(4) . . . . ?
C9 N4 C4 N3 0.2(4) . . . . ?
C9 N4 C4 C3 170.3(4) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
C36 C35 C40 C41 -178.0(3) . . . . ?
C44 N3 C4 N4 -174.6(3) . . . . ?
C44 N3 C4 C3 13.6(5) . . . . ?
C44 N3 C8 C9 175.3(3) . . . . ?
C44 C45 C46 C47 -1.2(5) . . . . ?
C44 C49 C48 C47 0.9(5) . . . . ?
C27 C28 C29 C30 -62.8(4) . . . . ?
C27 C28 C29 C31 59.7(4) . . . . ?
C8 N3 C4 N4 -0.7(4) . . . . ?
C8 N3 C4 C3 -172.5(3) . . . . ?
C8 N3 C44 C45 -85.7(4) . . . . ?
C8 N3 C44 C49 85.7(4) . . . . ?
C25 C24 C32 C33 64.4(4) . . . . ?
C25 C24 C32 C34 -59.0(4) . . . . ?
C32 C24 C25 C26 -175.8(3) . . . . ?
C45 C44 C49 C48 -2.3(5) . . . . ?
C45 C44 C49 C50 179.4(3) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C45 C46 C47 C52 178.7(3) . . . . ?
C29 C28 C27 C26 174.8(3) . . . . ?
C39 C38 C37 C36 -1.1(5) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C49 C44 C45 C46 2.5(5) . . . . ?
C49 C44 C45 C51 -177.0(3) . . . . ?
C41 C40 C39 C38 177.4(3) . . . . ?
C51 C45 C46 C47 178.2(3) . . . . ?
C42 C38 C39 C40 -179.3(3) . . . . ?
C42 C38 C37 C36 179.0(3) . . . . ?
C43 C36 C37 C38 -178.2(3) . . . . ?
C50 C49 C48 C47 179.2(3) . . . . ?
C52 C47 C48 C49 -178.5(3) . . . . ?

_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 0.533 0.250 243.4 35.2 ?
2 0.000 0.467 0.750 243.4 35.3 ?
3 0.500 -0.033 0.750 243.4 35.3 ?
4 0.500 0.033 0.250 243.4 35.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
