# Supplementary Information (SI) for Chemical Science.
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c1tgq
_database_code_depnum_ccdc_archive 'CCDC 2176493'
loop_
_audit_author_name
_audit_author_address
'runze wang'
;Qingdao University of science and technology
China
;
_audit_update_record             
;
2022-06-02 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 N4 O'
_chemical_formula_weight         819.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3152(19)
_cell_length_b                   12.2542(16)
_cell_length_c                   20.6868(14)
_cell_angle_alpha                79.983(7)
_cell_angle_beta                 82.962(10)
_cell_angle_gamma                71.165(15)
_cell_volume                     2431.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1256
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      19.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11630
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.2159
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8314
_reflns_number_gt                3294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8314
_refine_ls_number_parameters     571
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.3146
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8844(4) -0.6024(3) 0.4567(2) 0.0677(12) Uani 1 1 d . . .
N2 N 0.6076(4) 0.9951(3) 0.0972(2) 0.0594(11) Uani 1 1 d . . .
N3 N 0.4101(5) 1.1269(4) 0.0741(2) 0.0791(14) Uani 1 1 d . . .
N4 N 0.3847(4) 1.0215(4) 0.0975(2) 0.0764(13) Uani 1 1 d . . .
C1 C 0.8263(5) -0.6444(4) 0.5183(3) 0.0726(16) Uani 1 1 d . . .
C2 C 0.7244(6) -0.5851(5) 0.5602(3) 0.0831(17) Uani 1 1 d . . .
H2A H 0.6769 -0.5067 0.5487 0.100 Uiso 1 1 calc R . .
C3 C 0.6942(6) -0.6468(6) 0.6208(4) 0.097(2) Uani 1 1 d . . .
H3A H 0.6276 -0.6083 0.6507 0.116 Uiso 1 1 calc R . .
C4 C 0.7641(7) -0.7670(6) 0.6371(4) 0.093(2) Uani 1 1 d . . .
H4A H 0.7412 -0.8074 0.6769 0.111 Uiso 1 1 calc R . .
C5 C 0.8658(7) -0.8242(6) 0.5943(4) 0.0872(19) Uani 1 1 d . . .
H5A H 0.9116 -0.9030 0.6057 0.105 Uiso 1 1 calc R . .
C6 C 0.9017(5) -0.7660(5) 0.5340(3) 0.0693(15) Uani 1 1 d . . .
C7 C 1.0093(6) -0.7962(5) 0.4826(3) 0.0709(15) Uani 1 1 d . . .
C8 C 1.1155(6) -0.8979(5) 0.4704(3) 0.0770(16) Uani 1 1 d . . .
H8A H 1.1260 -0.9662 0.4999 0.092 Uiso 1 1 calc R . .
C9 C 1.2038(6) -0.8967(5) 0.4149(4) 0.097(2) Uani 1 1 d . . .
H9A H 1.2727 -0.9646 0.4065 0.117 Uiso 1 1 calc R . .
C10 C 1.1901(6) -0.7946(6) 0.3717(3) 0.0919(19) Uani 1 1 d . . .
H10A H 1.2530 -0.7953 0.3354 0.110 Uiso 1 1 calc R . .
C11 C 1.0868(6) -0.6908(5) 0.3799(3) 0.0809(17) Uani 1 1 d . . .
H11A H 1.0791 -0.6234 0.3499 0.097 Uiso 1 1 calc R . .
C12 C 0.9949(5) -0.6929(4) 0.4355(3) 0.0681(15) Uani 1 1 d . . .
C13 C 0.8332(5) -0.4860(4) 0.4248(3) 0.0684(15) Uani 1 1 d . . .
C14 C 0.6986(7) -0.4421(5) 0.4044(4) 0.112(2) Uani 1 1 d . . .
H14A H 0.6423 -0.4896 0.4116 0.134 Uiso 1 1 calc R . .
C15 C 0.6494(6) -0.3279(5) 0.3734(4) 0.104(2) Uani 1 1 d . . .
H15A H 0.5605 -0.3007 0.3598 0.125 Uiso 1 1 calc R . .
C16 C 0.7278(5) -0.2542(4) 0.3623(3) 0.0674(15) Uani 1 1 d . . .
C17 C 0.8656(6) -0.3027(5) 0.3773(4) 0.102(2) Uani 1 1 d . . .
H17A H 0.9251 -0.2582 0.3656 0.122 Uiso 1 1 calc R . .
C18 C 0.9145(6) -0.4157(5) 0.4091(4) 0.097(2) Uani 1 1 d . . .
H18A H 1.0054 -0.4444 0.4200 0.117 Uiso 1 1 calc R . .
C19 C 0.6694(5) -0.1288(4) 0.3327(3) 0.0597(13) Uani 1 1 d . . .
C20 C 0.7301(5) -0.0443(4) 0.3424(3) 0.0632(14) Uani 1 1 d . . .
H20A H 0.8065 -0.0667 0.3670 0.076 Uiso 1 1 calc R . .
C21 C 0.6756(5) 0.0724(4) 0.3151(2) 0.0580(13) Uani 1 1 d . . .
C22 C 0.5618(5) 0.1070(4) 0.2761(2) 0.0577(13) Uani 1 1 d . . .
C23 C 0.5025(5) 0.0226(4) 0.2670(3) 0.0634(14) Uani 1 1 d . . .
H23A H 0.4259 0.0440 0.2427 0.076 Uiso 1 1 calc R . .
C24 C 0.5586(5) -0.0929(4) 0.2947(3) 0.0640(14) Uani 1 1 d . . .
H24A H 0.5198 -0.1479 0.2871 0.077 Uiso 1 1 calc R . .
C25 C 0.5289(5) 0.2325(4) 0.2531(3) 0.0568(13) Uani 1 1 d . . .
C26 C 0.6253(5) 0.2738(4) 0.2754(3) 0.0590(13) Uani 1 1 d . . .
C27 C 0.7214(5) 0.1776(4) 0.3212(3) 0.0620(14) Uani 1 1 d . . .
C28 C 0.8746(5) 0.1599(5) 0.3029(3) 0.0741(16) Uani 1 1 d . . .
H28A H 0.8927 0.2316 0.3062 0.089 Uiso 1 1 calc R . .
H28B H 0.9259 0.1001 0.3357 0.089 Uiso 1 1 calc R . .
C29 C 0.9311(6) 0.1266(6) 0.2367(4) 0.103(2) Uani 1 1 d . . .
H29A H 0.8876 0.1901 0.2036 0.124 Uiso 1 1 calc R . .
H29B H 0.9053 0.0594 0.2313 0.124 Uiso 1 1 calc R . .
C30 C 1.0865(6) 0.0977(7) 0.2232(4) 0.126(3) Uani 1 1 d . . .
H30A H 1.1123 0.0774 0.1796 0.189 Uiso 1 1 calc R . .
H30B H 1.1314 0.0332 0.2546 0.189 Uiso 1 1 calc R . .
H30C H 1.1136 0.1642 0.2268 0.189 Uiso 1 1 calc R . .
C31 C 0.6883(6) 0.2073(5) 0.3935(3) 0.0787(16) Uani 1 1 d . . .
H31A H 0.7468 0.1440 0.4221 0.094 Uiso 1 1 calc R . .
H31B H 0.7131 0.2766 0.3951 0.094 Uiso 1 1 calc R . .
C32 C 0.5454(8) 0.2268(7) 0.4207(4) 0.116(2) Uani 1 1 d . . .
H32A H 0.4912 0.3036 0.4015 0.139 Uiso 1 1 calc R . .
H32B H 0.5109 0.1706 0.4066 0.139 Uiso 1 1 calc R . .
C33 C 0.5215(15) 0.2190(13) 0.4913(7) 0.242(6) Uani 1 1 d U . .
H33A H 0.4245 0.2403 0.5030 0.362 Uiso 1 1 calc R . .
H33B H 0.5595 0.2710 0.5067 0.362 Uiso 1 1 calc R . .
H33C H 0.5646 0.1406 0.5112 0.362 Uiso 1 1 calc R . .
C34 C 0.6218(5) 0.3898(4) 0.2561(3) 0.0643(14) Uani 1 1 d . . .
H34A H 0.6870 0.4168 0.2699 0.077 Uiso 1 1 calc R . .
C35 C 0.5197(5) 0.4659(4) 0.2158(3) 0.0598(13) Uani 1 1 d . . .
C36 C 0.4235(5) 0.4227(4) 0.1962(3) 0.0672(14) Uani 1 1 d . . .
H36A H 0.3535 0.4732 0.1711 0.081 Uiso 1 1 calc R . .
C37 C 0.4289(5) 0.3059(4) 0.2130(3) 0.0634(14) Uani 1 1 d . . .
H37A H 0.3664 0.2781 0.1975 0.076 Uiso 1 1 calc R . .
C38 C 0.5180(5) 0.5890(4) 0.1920(2) 0.0607(13) Uani 1 1 d . . .
C39 C 0.6379(5) 0.6154(4) 0.1647(3) 0.0748(16) Uani 1 1 d . . .
H39A H 0.7208 0.5555 0.1639 0.090 Uiso 1 1 calc R . .
C40 C 0.6364(5) 0.7267(4) 0.1393(3) 0.0746(16) Uani 1 1 d . . .
H40A H 0.7182 0.7403 0.1220 0.089 Uiso 1 1 calc R . .
C41 C 0.5164(5) 0.8197(4) 0.1388(2) 0.0591(13) Uani 1 1 d . . .
C42 C 0.3953(5) 0.7965(5) 0.1671(3) 0.0683(14) Uani 1 1 d . . .
H42A H 0.3138 0.8573 0.1700 0.082 Uiso 1 1 calc R . .
C43 C 0.3973(5) 0.6818(4) 0.1910(3) 0.0665(14) Uani 1 1 d . . .
H43A H 0.3151 0.6673 0.2067 0.080 Uiso 1 1 calc R . .
C44 C 0.5025(5) 0.9440(4) 0.1106(3) 0.0598(13) Uani 1 1 d . . .
C45 C 0.5413(5) 1.1108(4) 0.0750(3) 0.0606(13) Uani 1 1 d . . .
C46 C 0.7557(5) 0.9409(4) 0.0959(3) 0.0582(13) Uani 1 1 d . . .
C47 C 0.8213(6) 0.9095(4) 0.1531(3) 0.0755(16) Uani 1 1 d . . .
H47 H 0.7711 0.9232 0.1930 0.091 Uiso 1 1 calc R . .
C48 C 0.9608(7) 0.8579(5) 0.1517(4) 0.099(2) Uani 1 1 d . . .
H48A H 1.0051 0.8355 0.1906 0.119 Uiso 1 1 calc R . .
C49 C 1.0347(7) 0.8393(6) 0.0924(5) 0.112(3) Uani 1 1 d . . .
H49A H 1.1296 0.8062 0.0912 0.135 Uiso 1 1 calc R . .
C50 C 0.9693(7) 0.8691(6) 0.0353(5) 0.107(2) Uani 1 1 d . . .
H50A H 1.0195 0.8546 -0.0045 0.128 Uiso 1 1 calc R . .
C51 C 0.8293(6) 0.9207(5) 0.0367(3) 0.0846(17) Uani 1 1 d . . .
H51A H 0.7846 0.9417 -0.0022 0.102 Uiso 1 1 calc R . .
C52 C 0.6088(5) 1.2026(4) 0.0563(3) 0.0628(14) Uani 1 1 d . . .
C53 C 0.7035(6) 1.2158(4) 0.0918(3) 0.0723(15) Uani 1 1 d . . .
H53A H 0.7349 1.1607 0.1280 0.087 Uiso 1 1 calc R . .
C54 C 0.7551(6) 1.3103(5) 0.0751(3) 0.0862(18) Uani 1 1 d . . .
H54A H 0.8181 1.3194 0.1007 0.103 Uiso 1 1 calc R . .
C55 C 0.7114(8) 1.3889(6) 0.0208(4) 0.106(2) Uani 1 1 d . . .
H55A H 0.7456 1.4518 0.0097 0.127 Uiso 1 1 calc R . .
C56 C 0.6202(9) 1.3785(5) -0.0175(3) 0.104(2) Uani 1 1 d . . .
H56A H 0.5957 1.4315 -0.0553 0.124 Uiso 1 1 calc R . .
C57 C 0.5629(6) 1.2882(5) 0.0000(3) 0.0835(17) Uani 1 1 d . . .
H57 H 0.4958 1.2832 -0.0245 0.100 Uiso 1 1 calc R . .
C58 C 0.1678(13) 0.3357(10) 0.0317(7) 0.184(5) Uani 1 1 d . . .
H58A H 0.0818 0.3194 0.0379 0.277 Uiso 1 1 calc R . .
H58B H 0.2391 0.2693 0.0184 0.277 Uiso 1 1 calc R . .
H58C H 0.1618 0.4018 -0.0016 0.277 Uiso 1 1 calc R . .
O1 O 0.1953(15) 0.3575(8) 0.0854(7) 0.265(6) Uani 1 1 d . . .
H1 H 0.2032 0.3001 0.1135 0.397 Uiso 1 1 calc R . .


_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
N1 C12 1.397(6) . ?
N1 C13 1.421(6) . ?
N1 C1 1.426(7) . ?
N2 C45 1.383(6) . ?
N2 C44 1.396(5) . ?
N2 C46 1.455(6) . ?
N3 C45 1.305(6) . ?
N3 N4 1.393(5) . ?
N4 C44 1.303(6) . ?
C1 C2 1.373(8) . ?
C1 C6 1.441(7) . ?
C2 C3 1.403(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.444(8) . ?
C7 C8 1.405(8) . ?
C7 C12 1.434(7) . ?
C8 C9 1.376(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.400(8) . ?
C11 H11A 0.9300 . ?
C13 C18 1.361(7) . ?
C13 C14 1.406(8) . ?
C14 C15 1.392(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.369(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.403(7) . ?
C16 C19 1.504(7) . ?
C17 C18 1.385(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.376(7) . ?
C19 C20 1.424(6) . ?
C20 C21 1.399(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.415(6) . ?
C21 C27 1.538(6) . ?
C22 C23 1.408(6) . ?
C22 C25 1.468(6) . ?
C23 C24 1.391(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C37 1.383(6) . ?
C25 C26 1.406(6) . ?
C26 C34 1.398(6) . ?
C26 C27 1.535(7) . ?
C27 C28 1.533(7) . ?
C27 C31 1.572(7) . ?
C28 C29 1.492(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.527(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.471(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.442(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.408(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.394(7) . ?
C35 C38 1.498(6) . ?
C36 C37 1.397(6) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C43 1.389(6) . ?
C38 C39 1.407(6) . ?
C39 C40 1.370(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.385(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.406(6) . ?
C41 C44 1.501(6) . ?
C42 C43 1.401(6) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C45 C52 1.480(7) . ?
C46 C47 1.370(7) . ?
C46 C51 1.376(7) . ?
C47 C48 1.371(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.368(10) . ?
C49 H49A 0.9300 . ?
C50 C51 1.376(8) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.355(7) . ?
C52 C57 1.439(7) . ?
C53 C54 1.399(7) . ?
C53 H53A 0.9300 . ?
C54 C55 1.365(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.350(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.390(8) . ?
C56 H56A 0.9300 . ?
C57 H57 0.9300 . ?
C58 O1 1.270(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O1 H1 0.8200 . ?

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
C12 N1 C13 128.1(5) . . ?
C12 N1 C1 108.8(4) . . ?
C13 N1 C1 123.1(4) . . ?
C45 N2 C44 104.3(4) . . ?
C45 N2 C46 125.4(4) . . ?
C44 N2 C46 129.7(4) . . ?
C45 N3 N4 108.6(4) . . ?
C44 N4 N3 107.2(4) . . ?
C2 C1 N1 129.7(5) . . ?
C2 C1 C6 122.9(6) . . ?
N1 C1 C6 107.3(5) . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 117.2(6) . . ?
C5 C6 C7 134.6(5) . . ?
C1 C6 C7 107.9(5) . . ?
C8 C7 C12 118.4(5) . . ?
C8 C7 C6 135.1(5) . . ?
C12 C7 C6 106.5(5) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 123.2(6) . . ?
C9 C10 H10A 118.4 . . ?
C11 C10 H10A 118.4 . . ?
C10 C11 C12 116.7(5) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
N1 C12 C11 129.1(5) . . ?
N1 C12 C7 109.4(5) . . ?
C11 C12 C7 121.4(5) . . ?
C18 C13 C14 117.6(5) . . ?
C18 C13 N1 121.6(5) . . ?
C14 C13 N1 120.7(4) . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 122.1(6) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C15 C16 C17 116.7(5) . . ?
C15 C16 C19 121.1(5) . . ?
C17 C16 C19 122.1(4) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C13 C18 C17 121.9(6) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C24 C19 C20 118.1(4) . . ?
C24 C19 C16 121.5(4) . . ?
C20 C19 C16 120.4(5) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 C27 129.0(4) . . ?
C22 C21 C27 110.8(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C25 132.8(5) . . ?
C21 C22 C25 108.4(4) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C19 C24 C23 122.5(4) . . ?
C19 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C37 C25 C26 120.7(4) . . ?
C37 C25 C22 130.4(4) . . ?
C26 C25 C22 108.8(4) . . ?
C34 C26 C25 119.9(4) . . ?
C34 C26 C27 129.2(4) . . ?
C25 C26 C27 110.9(4) . . ?
C28 C27 C26 114.4(4) . . ?
C28 C27 C21 113.9(4) . . ?
C26 C27 C21 100.8(4) . . ?
C28 C27 C31 108.2(4) . . ?
C26 C27 C31 109.1(4) . . ?
C21 C27 C31 110.2(4) . . ?
C29 C28 C27 117.8(5) . . ?
C29 C28 H28A 107.9 . . ?
C27 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 C30 116.0(6) . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 116.7(5) . . ?
C32 C31 H31A 108.1 . . ?
C27 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C27 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 116.9(8) . . ?
C33 C32 H32A 108.1 . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C35 120.0(5) . . ?
C26 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 C38 120.5(4) . . ?
C34 C35 C38 120.9(4) . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C25 C37 C36 118.8(5) . . ?
C25 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C43 C38 C39 116.3(4) . . ?
C43 C38 C35 122.2(4) . . ?
C39 C38 C35 121.3(4) . . ?
C40 C39 C38 122.0(5) . . ?
C40 C39 H39A 119.0 . . ?
C38 C39 H39A 119.0 . . ?
C39 C40 C41 121.9(4) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C42 117.5(4) . . ?
C40 C41 C44 126.2(4) . . ?
C42 C41 C44 116.3(4) . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C38 C43 C42 122.1(4) . . ?
C38 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
N4 C44 N2 110.3(4) . . ?
N4 C44 C41 122.8(4) . . ?
N2 C44 C41 126.8(4) . . ?
N3 C45 N2 109.7(4) . . ?
N3 C45 C52 125.3(4) . . ?
N2 C45 C52 125.0(5) . . ?
C47 C46 C51 120.3(5) . . ?
C47 C46 N2 120.3(5) . . ?
C51 C46 N2 119.4(5) . . ?
C46 C47 C48 120.2(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C50 C49 C48 120.3(7) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C51 120.1(7) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C46 119.5(7) . . ?
C50 C51 H51A 120.2 . . ?
C46 C51 H51A 120.2 . . ?
C53 C52 C57 118.2(5) . . ?
C53 C52 C45 123.9(5) . . ?
C57 C52 C45 117.7(5) . . ?
C52 C53 C54 121.6(6) . . ?
C52 C53 H53A 119.2 . . ?
C54 C53 H53A 119.2 . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 H54A 120.6 . . ?
C53 C54 H54A 120.6 . . ?
C56 C55 C54 122.2(6) . . ?
C56 C55 H55A 118.9 . . ?
C54 C55 H55A 118.9 . . ?
C55 C56 C57 119.8(6) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C56 C57 C52 119.3(6) . . ?
C56 C57 H57 120.4 . . ?
C52 C57 H57 120.4 . . ?
O1 C58 H58A 109.5 . . ?
O1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58 O1 H1 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2176856'
loop_
_audit_author_name
_audit_author_address
WRZ
;Qingdao University of science and technology
China
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H47 Cl3 N4'
_chemical_formula_weight         906.34

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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.419(4)
_cell_length_b                   10.639(4)
_cell_length_c                   23.685(9)
_cell_angle_alpha                93.232(8)
_cell_angle_beta                 102.281(8)
_cell_angle_gamma                112.408(7)
_cell_volume                     2344.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1966
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.43

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11692
_diffrn_reflns_av_unetI/netI     0.1818
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8154
_reflns_number_gt                4278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     588
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3596
_refine_ls_wR_factor_gt          0.3279
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.8667(3) -0.1338(2) 0.94303(11) 0.0512(7) Uani 1 1 d . . . . .
Cl3 Cl 0.7126(3) 0.0073(3) 0.87717(11) 0.0549(7) Uani 1 1 d . . . . .
Cl2 Cl 0.9822(3) 0.0263(3) 0.85635(12) 0.0606(8) Uani 1 1 d . . . . .
N4 N -0.1953(6) 0.4338(6) 0.0408(2) 0.0157(13) Uani 1 1 d . U . . .
N1 N 1.1493(6) 0.0894(6) 0.6048(2) 0.0168(13) Uani 1 1 d . U . . .
N2 N -0.0315(6) 0.6398(6) 0.0419(3) 0.0202(14) Uani 1 1 d . . . . .
N3 N -0.1511(7) 0.6131(6) -0.0036(3) 0.0237(15) Uani 1 1 d . . . . .
C12 C 1.0529(7) 0.1403(7) 0.5773(3) 0.0166(16) Uani 1 1 d . . . . .
C25 C 0.5224(7) 0.4706(7) 0.3705(3) 0.0152(15) Uani 1 1 d . U . . .
C30 C 0.5057(7) 0.4028(7) 0.3147(3) 0.0165(15) Uani 1 1 d . U . . .
C28 C 0.3336(7) 0.4912(7) 0.2720(3) 0.0172(16) Uani 1 1 d . U . . .
C29 C 0.4111(7) 0.4105(7) 0.2669(3) 0.0164(15) Uani 1 1 d . U . . .
H29 H 0.3976 0.3609 0.2300 0.020 Uiso 1 1 calc R U . . .
C22 C 0.6240(7) 0.4374(7) 0.4139(3) 0.0144(15) Uani 1 1 d . U . . .
C26 C 0.4478(7) 0.5541(7) 0.3764(3) 0.0179(16) Uani 1 1 d . . . . .
H26 H 0.4606 0.6027 0.4135 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8061(7) 0.3279(7) 0.4755(3) 0.0184(16) Uani 1 1 d . U . . .
C23 C 0.6706(7) 0.3505(7) 0.3842(3) 0.0159(15) Uani 1 1 d . U . . .
C24 C 0.7607(7) 0.2973(7) 0.4152(3) 0.0174(16) Uani 1 1 d . U . . .
H24 H 0.7918 0.2392 0.3950 0.021 Uiso 1 1 calc R U . . .
C38 C 0.2299(7) 0.4990(7) 0.2200(3) 0.0179(16) Uani 1 1 d . U . . .
C8 C 1.0076(7) 0.2498(7) 0.4928(3) 0.0170(16) Uani 1 1 d . U . . .
H8 H 1.0291 0.2807 0.4577 0.020 Uiso 1 1 calc R U . . .
C43 C 0.1358(7) 0.3817(8) 0.1797(3) 0.0200(16) Uani 1 1 d . U . . .
H43 H 0.1353 0.2945 0.1868 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9395(7) 0.1525(7) 0.5957(3) 0.0211(17) Uani 1 1 d . U . . .
H11 H 0.9163 0.1194 0.6302 0.025 Uiso 1 1 calc R U . . .
C3 C 1.4532(8) 0.0975(7) 0.5443(3) 0.0209(17) Uani 1 1 d . . . . .
H3 H 1.5344 0.0749 0.5507 0.025 Uiso 1 1 calc R U . . .
C5 C 1.2497(7) 0.1061(7) 0.5723(3) 0.0173(16) Uani 1 1 d . U . . .
C51 C -0.2472(7) 0.4908(7) -0.0043(3) 0.0157(16) Uani 1 1 d . . . . .
C44 C -0.0606(7) 0.5285(7) 0.0686(3) 0.0173(16) Uani 1 1 d . U . . .
C10 C 0.8612(7) 0.2144(7) 0.5621(3) 0.0182(16) Uani 1 1 d . . . . .
H10 H 0.7830 0.2235 0.5738 0.022 Uiso 1 1 calc R U . . .
C6 C 1.2162(7) 0.1652(7) 0.5230(3) 0.0181(16) Uani 1 1 d . U . . .
C1 C 1.3048(7) 0.1918(7) 0.4846(3) 0.0182(16) Uani 1 1 d . U . . .
H1 H 1.2845 0.2335 0.4513 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8952(8) 0.2639(7) 0.5109(3) 0.0190(16) Uani 1 1 d . . . . .
C27 C 0.3559(7) 0.5644(7) 0.3275(3) 0.0205(17) Uani 1 1 d . U . . .
H27 H 0.3063 0.6219 0.3310 0.025 Uiso 1 1 calc R U . . .
C4 C 1.3679(7) 0.0705(7) 0.5838(3) 0.0193(16) Uani 1 1 d . . . . .
H4 H 1.3890 0.0296 0.6172 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6026(7) 0.3256(7) 0.3183(3) 0.0187(16) Uani 1 1 d . U . . .
C52 C -0.3905(7) 0.4282(7) -0.0448(3) 0.0195(16) Uani 1 1 d . U . . .
C21 C 0.6693(7) 0.4698(7) 0.4733(3) 0.0174(16) Uani 1 1 d . U . . .
H21 H 0.6395 0.5297 0.4932 0.021 Uiso 1 1 calc R U . . .
C41 C 0.0355(7) 0.5143(7) 0.1194(3) 0.0186(16) Uani 1 1 d . U . . .
C39 C 0.2259(7) 0.6260(8) 0.2083(3) 0.0205(17) Uani 1 1 d . U . . .
H39 H 0.2904 0.7079 0.2340 0.025 Uiso 1 1 calc R U . . .
C2 C 1.4208(7) 0.1579(7) 0.4949(3) 0.0199(16) Uani 1 1 d . U . . .
H2 H 1.4801 0.1752 0.4683 0.024 Uiso 1 1 calc R U . . .
C13 C 1.1469(8) 0.0310(8) 0.6577(3) 0.0201(17) Uani 1 1 d . . . . .
C45 C -0.2624(7) 0.2969(7) 0.0557(3) 0.0205(17) Uani 1 1 d . U . . .
C7 C 1.0895(7) 0.1893(7) 0.5268(3) 0.0188(16) Uani 1 1 d . . . . .
C50 C -0.3102(8) 0.2837(7) 0.1061(3) 0.0240(18) Uani 1 1 d . . . . .
H50 H -0.3055 0.3617 0.1294 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5156(7) 0.1705(7) 0.2940(3) 0.0183(16) Uani 1 1 d . . . . .
H32A H 0.4718 0.1611 0.2518 0.022 Uiso 1 1 calc R U . . .
H32B H 0.5829 0.1244 0.2981 0.022 Uiso 1 1 calc R U . . .
C42 C 0.0447(8) 0.3897(7) 0.1305(3) 0.0207(17) Uani 1 1 d . . . . .
H42 H -0.0140 0.3087 0.1032 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7170(8) 0.3851(7) 0.2832(3) 0.0212(17) Uani 1 1 d . . . . .
H35A H 0.7801 0.3345 0.2880 0.025 Uiso 1 1 calc R U . . .
H35B H 0.6674 0.3684 0.2412 0.025 Uiso 1 1 calc R U . . .
C40 C 0.1299(7) 0.6329(8) 0.1601(3) 0.0229(17) Uani 1 1 d . U . . .
H40 H 0.1267 0.7192 0.1541 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7593(8) 0.4151(7) 0.5048(3) 0.0204(17) Uani 1 1 d . . . . .
H20 H 0.7893 0.4365 0.5463 0.024 Uiso 1 1 calc R U . . .
C56 C -0.6458(8) 0.2932(7) -0.0676(3) 0.0249(18) Uani 1 1 d . . . . .
H56 H -0.7283 0.2352 -0.0564 0.030 Uiso 1 1 calc R U . . .
C57 C -0.5130(8) 0.3464(7) -0.0277(3) 0.0206(17) Uani 1 1 d . . . . .
H57 H -0.5048 0.3275 0.0113 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0264(9) -0.0806(8) 0.6616(3) 0.0287(19) Uani 1 1 d . . . . .
H18 H 0.9458 -0.1172 0.6287 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3973(8) 0.0955(8) 0.3235(3) 0.0224(17) Uani 1 1 d . U . . .
H33A H 0.3272 0.1385 0.3186 0.027 Uiso 1 1 calc R U . . .
H33B H 0.4394 0.1043 0.3659 0.027 Uiso 1 1 calc R U . . .
C46 C -0.2712(7) 0.1853(7) 0.0198(3) 0.0218(17) Uani 1 1 d . U . . .
H46 H -0.2407 0.1968 -0.0154 0.026 Uiso 1 1 calc R U . . .
C49 C -0.3655(9) 0.1530(8) 0.1219(3) 0.031(2) Uani 1 1 d . . . . .
H49 H -0.3970 0.1417 0.1568 0.038 Uiso 1 1 calc R U . . .
C48 C -0.3747(8) 0.0398(8) 0.0869(3) 0.0273(18) Uani 1 1 d . U . . .
H48 H -0.4147 -0.0492 0.0974 0.033 Uiso 1 1 calc R U . . .
C55 C -0.6582(9) 0.3245(8) -0.1235(4) 0.032(2) Uani 1 1 d . . . . .
H55 H -0.7500 0.2890 -0.1504 0.039 Uiso 1 1 calc R U . . .
C14 C 1.2632(9) 0.0885(8) 0.7054(3) 0.0291(19) Uani 1 1 d . . . . .
H14 H 1.3448 0.1671 0.7035 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0197(9) -0.1395(9) 0.7112(4) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.9362 -0.2164 0.7128 0.042 Uiso 1 1 calc R U . . .
C15 C 1.2593(10) 0.0287(9) 0.7574(3) 0.036(2) Uani 1 1 d . . . . .
H15 H 1.3392 0.0660 0.7906 0.043 Uiso 1 1 calc R U . . .
C53 C -0.4081(9) 0.4568(8) -0.1023(3) 0.032(2) Uani 1 1 d . . . . .
H53 H -0.3267 0.5127 -0.1148 0.038 Uiso 1 1 calc R U . . .
C47 C -0.3257(8) 0.0556(9) 0.0364(3) 0.0305(19) Uani 1 1 d . U . . .
H47 H -0.3295 -0.0222 0.0132 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1381(10) -0.0844(10) 0.7596(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 1.1357 -0.1249 0.7943 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3199(9) -0.0571(8) 0.2973(4) 0.034(2) Uani 1 1 d . . . . .
H34A H 0.2812 -0.0659 0.2551 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2413 -0.1018 0.3155 0.050 Uiso 1 1 calc R U . . .
H34C H 0.3878 -0.1012 0.3045 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8110(9) 0.5400(8) 0.3016(4) 0.033(2) Uani 1 1 d . . . . .
H36A H 0.7494 0.5921 0.2957 0.040 Uiso 1 1 calc R U . . .
H36B H 0.8607 0.5582 0.3436 0.040 Uiso 1 1 calc R U . . .
C54 C -0.5414(9) 0.4052(9) -0.1409(4) 0.040(2) Uani 1 1 d . . . . .
H54 H -0.5518 0.4260 -0.1797 0.048 Uiso 1 1 calc R U . . .
C37 C 0.9218(10) 0.5888(10) 0.2659(4) 0.050(3) Uani 1 1 d . . . . .
H37A H 0.8747 0.5545 0.2244 0.075 Uiso 1 1 calc R U . . .
H37B H 0.9960 0.5538 0.2785 0.075 Uiso 1 1 calc R U . . .
H37C H 0.9659 0.6896 0.2720 0.075 Uiso 1 1 calc R U . . .
C58 C 0.8848(10) 0.0144(9) 0.9091(4) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.9372 0.0978 0.9397 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C58 1.773(9) . ?
Cl3 C58 1.764(10) . ?
Cl2 C58 1.752(10) . ?
N4 C44 1.368(9) . ?
N4 C51 1.370(9) . ?
N4 C45 1.456(9) . ?
N1 C12 1.380(9) . ?
N1 C5 1.392(8) . ?
N1 C13 1.429(9) . ?
N2 C44 1.337(9) . ?
N2 N3 1.385(8) . ?
N3 C51 1.301(8) . ?
C12 C11 1.389(10) . ?
C12 C7 1.400(9) . ?
C25 C26 1.405(10) . ?
C25 C30 1.413(9) . ?
C25 C22 1.470(10) . ?
C30 C29 1.363(9) . ?
C30 C31 1.518(10) . ?
C28 C29 1.401(10) . ?
C28 C27 1.416(9) . ?
C28 C38 1.485(10) . ?
C29 H29 0.9500 . ?
C22 C21 1.364(9) . ?
C22 C23 1.412(9) . ?
C26 C27 1.377(10) . ?
C26 H26 0.9500 . ?
C19 C24 1.384(9) . ?
C19 C20 1.412(10) . ?
C19 C9 1.498(10) . ?
C23 C24 1.378(10) . ?
C23 C31 1.533(9) . ?
C24 H24 0.9500 . ?
C38 C43 1.401(9) . ?
C38 C39 1.408(10) . ?
C8 C9 1.385(9) . ?
C8 C7 1.406(10) . ?
C8 H8 0.9500 . ?
C43 C42 1.367(10) . ?
C43 H43 0.9500 . ?
C11 C10 1.388(10) . ?
C11 H11 0.9500 . ?
C3 C4 1.393(9) . ?
C3 C2 1.406(10) . ?
C3 H3 0.9500 . ?
C5 C4 1.400(10) . ?
C5 C6 1.398(10) . ?
C51 C52 1.468(9) . ?
C44 C41 1.448(10) . ?
C10 C9 1.408(9) . ?
C10 H10 0.9500 . ?
C6 C1 1.395(9) . ?
C6 C7 1.457(10) . ?
C1 C2 1.366(10) . ?
C1 H1 0.9500 . ?
C27 H27 0.9500 . ?
C4 H4 0.9500 . ?
C31 C32 1.551(9) . ?
C31 C35 1.556(9) . ?
C52 C57 1.401(10) . ?
C52 C53 1.401(10) . ?
C21 C20 1.394(10) . ?
C21 H21 0.9500 . ?
C41 C42 1.400(10) . ?
C41 C40 1.416(9) . ?
C39 C40 1.374(10) . ?
C39 H39 0.9500 . ?
C2 H2 0.9500 . ?
C13 C14 1.376(10) . ?
C13 C18 1.386(10) . ?
C45 C46 1.383(10) . ?
C45 C50 1.383(10) . ?
C50 C49 1.394(10) . ?
C50 H50 0.9500 . ?
C32 C33 1.524(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C42 H42 0.9500 . ?
C35 C36 1.540(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C40 H40 0.9500 . ?
C20 H20 0.9500 . ?
C56 C55 1.375(11) . ?
C56 C57 1.384(10) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C18 C17 1.364(11) . ?
C18 H18 0.9500 . ?
C33 C34 1.532(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C46 C47 1.393(11) . ?
C46 H46 0.9500 . ?
C49 C48 1.382(11) . ?
C49 H49 0.9500 . ?
C48 C47 1.392(10) . ?
C48 H48 0.9500 . ?
C55 C54 1.359(11) . ?
C55 H55 0.9500 . ?
C14 C15 1.419(11) . ?
C14 H14 0.9500 . ?
C17 C16 1.396(12) . ?
C17 H17 0.9500 . ?
C15 C16 1.386(12) . ?
C15 H15 0.9500 . ?
C53 C54 1.374(11) . ?
C53 H53 0.9500 . ?
C47 H47 0.9500 . ?
C16 H16 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.524(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C54 H54 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C58 H58 1.0000 . ?

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
C44 N4 C51 106.6(6) . . ?
C44 N4 C45 124.9(6) . . ?
C51 N4 C45 128.4(5) . . ?
C12 N1 C5 107.8(6) . . ?
C12 N1 C13 125.9(6) . . ?
C5 N1 C13 126.2(6) . . ?
C44 N2 N3 106.5(5) . . ?
C51 N3 N2 109.3(6) . . ?
N1 C12 C11 128.3(6) . . ?
N1 C12 C7 109.8(6) . . ?
C11 C12 C7 121.9(7) . . ?
C26 C25 C30 119.8(6) . . ?
C26 C25 C22 131.4(6) . . ?
C30 C25 C22 108.8(6) . . ?
C29 C30 C25 120.8(7) . . ?
C29 C30 C31 128.6(6) . . ?
C25 C30 C31 110.6(6) . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 C38 120.3(6) . . ?
C27 C28 C38 121.0(6) . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 C25 131.7(6) . . ?
C23 C22 C25 108.2(6) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 C9 121.9(6) . . ?
C20 C19 C9 119.0(6) . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 C31 129.2(6) . . ?
C22 C23 C31 110.5(6) . . ?
C23 C24 C19 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C43 C38 C39 117.4(7) . . ?
C43 C38 C28 121.6(7) . . ?
C39 C38 C28 121.0(6) . . ?
C9 C8 C7 119.3(7) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C42 C43 C38 121.6(7) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C10 C11 C12 118.0(7) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N1 C5 C4 128.0(6) . . ?
N1 C5 C6 109.9(6) . . ?
C4 C5 C6 122.1(6) . . ?
N3 C51 N4 108.8(6) . . ?
N3 C51 C52 125.2(6) . . ?
N4 C51 C52 125.9(6) . . ?
N2 C44 N4 108.8(6) . . ?
N2 C44 C41 124.6(6) . . ?
N4 C44 C41 126.6(7) . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 C7 135.0(7) . . ?
C5 C6 C7 106.0(6) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 C19 120.5(6) . . ?
C10 C9 C19 119.4(6) . . ?
C26 C27 C28 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C30 C31 C23 101.8(5) . . ?
C30 C31 C32 111.5(5) . . ?
C23 C31 C32 112.2(6) . . ?
C30 C31 C35 111.3(6) . . ?
C23 C31 C35 111.9(5) . . ?
C32 C31 C35 108.1(5) . . ?
C57 C52 C53 118.1(7) . . ?
C57 C52 C51 122.7(6) . . ?
C53 C52 C51 119.1(6) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C42 C41 C40 116.8(7) . . ?
C42 C41 C44 124.1(6) . . ?
C40 C41 C44 119.1(7) . . ?
C40 C39 C38 120.8(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C1 C2 C3 120.7(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C14 C13 C18 119.9(7) . . ?
C14 C13 N1 119.8(7) . . ?
C18 C13 N1 120.3(6) . . ?
C46 C45 C50 122.5(7) . . ?
C46 C45 N4 118.5(6) . . ?
C50 C45 N4 119.0(6) . . ?
C12 C7 C8 119.4(6) . . ?
C12 C7 C6 106.5(6) . . ?
C8 C7 C6 134.1(6) . . ?
C45 C50 C49 118.4(7) . . ?
C45 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C33 C32 C31 115.1(6) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C43 C42 C41 121.7(7) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C36 C35 C31 114.4(6) . . ?
C36 C35 H35A 108.7 . . ?
C31 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C31 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C39 C40 C41 121.6(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C55 C56 C57 120.0(7) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
C17 C18 C13 122.2(8) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C32 C33 C34 111.1(6) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C45 C46 C47 118.4(7) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C49 C50 120.2(7) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C48 C47 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C54 C55 C56 121.1(8) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C18 C17 C16 118.6(8) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C54 C53 C52 121.0(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C36 C35 110.9(6) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C55 C54 C53 119.8(8) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2 C58 Cl3 110.5(5) . . ?
Cl2 C58 Cl1 111.1(5) . . ?
Cl3 C58 Cl1 109.1(5) . . ?
Cl2 C58 H58 108.7 . . ?
Cl3 C58 H58 108.7 . . ?
Cl1 C58 H58 108.7 . . ?

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
C44 N2 N3 C51 -0.3(7) . . . . ?
C5 N1 C12 C11 -176.0(7) . . . . ?
C13 N1 C12 C11 3.5(11) . . . . ?
C5 N1 C12 C7 0.3(7) . . . . ?
C13 N1 C12 C7 179.8(6) . . . . ?
C26 C25 C30 C29 -4.1(10) . . . . ?
C22 C25 C30 C29 176.5(6) . . . . ?
C26 C25 C30 C31 176.7(6) . . . . ?
C22 C25 C30 C31 -2.6(8) . . . . ?
C25 C30 C29 C28 2.9(10) . . . . ?
C31 C30 C29 C28 -178.0(6) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C38 C28 C29 C30 -179.7(6) . . . . ?
C26 C25 C22 C21 5.2(12) . . . . ?
C30 C25 C22 C21 -175.6(7) . . . . ?
C26 C25 C22 C23 -178.5(7) . . . . ?
C30 C25 C22 C23 0.7(8) . . . . ?
C30 C25 C26 C27 2.1(10) . . . . ?
C22 C25 C26 C27 -178.8(7) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C25 C22 C23 C24 -176.3(6) . . . . ?
C21 C22 C23 C31 178.4(6) . . . . ?
C25 C22 C23 C31 1.5(7) . . . . ?
C22 C23 C24 C19 0.2(10) . . . . ?
C31 C23 C24 C19 -177.1(6) . . . . ?
C20 C19 C24 C23 -0.3(10) . . . . ?
C9 C19 C24 C23 175.5(6) . . . . ?
C29 C28 C38 C43 42.8(10) . . . . ?
C27 C28 C38 C43 -137.1(7) . . . . ?
C29 C28 C38 C39 -135.1(7) . . . . ?
C27 C28 C38 C39 45.0(10) . . . . ?
C39 C38 C43 C42 0.9(10) . . . . ?
C28 C38 C43 C42 -177.1(6) . . . . ?
N1 C12 C11 C10 176.4(6) . . . . ?
C7 C12 C11 C10 0.5(10) . . . . ?
C12 N1 C5 C4 179.4(7) . . . . ?
C13 N1 C5 C4 -0.1(11) . . . . ?
C12 N1 C5 C6 -1.2(7) . . . . ?
C13 N1 C5 C6 179.3(6) . . . . ?
N2 N3 C51 N4 0.6(7) . . . . ?
N2 N3 C51 C52 177.5(6) . . . . ?
C44 N4 C51 N3 -0.7(7) . . . . ?
C45 N4 C51 N3 -177.2(6) . . . . ?
C44 N4 C51 C52 -177.6(6) . . . . ?
C45 N4 C51 C52 5.9(11) . . . . ?
N3 N2 C44 N4 -0.1(7) . . . . ?
N3 N2 C44 C41 -179.0(6) . . . . ?
C51 N4 C44 N2 0.5(7) . . . . ?
C45 N4 C44 N2 177.1(6) . . . . ?
C51 N4 C44 C41 179.3(6) . . . . ?
C45 N4 C44 C41 -4.1(11) . . . . ?
C12 C11 C10 C9 -0.2(10) . . . . ?
N1 C5 C6 C1 179.5(6) . . . . ?
C4 C5 C6 C1 -1.1(10) . . . . ?
N1 C5 C6 C7 1.6(7) . . . . ?
C4 C5 C6 C7 -179.0(6) . . . . ?
C5 C6 C1 C2 1.2(10) . . . . ?
C7 C6 C1 C2 178.3(7) . . . . ?
C7 C8 C9 C10 -1.8(10) . . . . ?
C7 C8 C9 C19 -180.0(6) . . . . ?
C11 C10 C9 C8 0.8(10) . . . . ?
C11 C10 C9 C19 179.0(6) . . . . ?
C24 C19 C9 C8 42.5(10) . . . . ?
C20 C19 C9 C8 -141.7(7) . . . . ?
C24 C19 C9 C10 -135.7(7) . . . . ?
C20 C19 C9 C10 40.1(9) . . . . ?
C25 C26 C27 C28 1.0(10) . . . . ?
C29 C28 C27 C26 -2.2(10) . . . . ?
C38 C28 C27 C26 177.6(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
N1 C5 C4 C3 179.9(6) . . . . ?
C6 C5 C4 C3 0.6(10) . . . . ?
C29 C30 C31 C23 -175.8(7) . . . . ?
C25 C30 C31 C23 3.3(7) . . . . ?
C29 C30 C31 C32 -55.9(9) . . . . ?
C25 C30 C31 C32 123.2(6) . . . . ?
C29 C30 C31 C35 64.8(9) . . . . ?
C25 C30 C31 C35 -116.1(6) . . . . ?
C24 C23 C31 C30 174.6(7) . . . . ?
C22 C23 C31 C30 -2.9(7) . . . . ?
C24 C23 C31 C32 55.3(9) . . . . ?
C22 C23 C31 C32 -122.2(6) . . . . ?
C24 C23 C31 C35 -66.5(9) . . . . ?
C22 C23 C31 C35 116.0(6) . . . . ?
N3 C51 C52 C57 -141.6(7) . . . . ?
N4 C51 C52 C57 34.8(11) . . . . ?
N3 C51 C52 C53 34.9(11) . . . . ?
N4 C51 C52 C53 -148.7(7) . . . . ?
C23 C22 C21 C20 -1.2(10) . . . . ?
C25 C22 C21 C20 174.8(7) . . . . ?
N2 C44 C41 C42 -147.1(7) . . . . ?
N4 C44 C41 C42 34.3(11) . . . . ?
N2 C44 C41 C40 31.2(10) . . . . ?
N4 C44 C41 C40 -147.4(7) . . . . ?
C43 C38 C39 C40 2.0(10) . . . . ?
C28 C38 C39 C40 -180.0(6) . . . . ?
C6 C1 C2 C3 -0.7(10) . . . . ?
C4 C3 C2 C1 0.2(10) . . . . ?
C12 N1 C13 C14 -121.0(8) . . . . ?
C5 N1 C13 C14 58.4(10) . . . . ?
C12 N1 C13 C18 57.0(10) . . . . ?
C5 N1 C13 C18 -123.6(8) . . . . ?
C44 N4 C45 C46 -104.4(8) . . . . ?
C51 N4 C45 C46 71.5(9) . . . . ?
C44 N4 C45 C50 73.4(9) . . . . ?
C51 N4 C45 C50 -110.7(8) . . . . ?
N1 C12 C7 C8 -178.1(6) . . . . ?
C11 C12 C7 C8 -1.5(10) . . . . ?
N1 C12 C7 C6 0.6(7) . . . . ?
C11 C12 C7 C6 177.3(6) . . . . ?
C9 C8 C7 C12 2.1(10) . . . . ?
C9 C8 C7 C6 -176.2(7) . . . . ?
C1 C6 C7 C12 -178.7(7) . . . . ?
C5 C6 C7 C12 -1.4(7) . . . . ?
C1 C6 C7 C8 -0.2(14) . . . . ?
C5 C6 C7 C8 177.1(7) . . . . ?
C46 C45 C50 C49 1.8(11) . . . . ?
N4 C45 C50 C49 -175.8(6) . . . . ?
C30 C31 C32 C33 -57.1(8) . . . . ?
C23 C31 C32 C33 56.4(8) . . . . ?
C35 C31 C32 C33 -179.7(6) . . . . ?
C38 C43 C42 C41 -3.3(11) . . . . ?
C40 C41 C42 C43 2.8(10) . . . . ?
C44 C41 C42 C43 -178.9(6) . . . . ?
C30 C31 C35 C36 56.2(8) . . . . ?
C23 C31 C35 C36 -57.0(9) . . . . ?
C32 C31 C35 C36 178.9(6) . . . . ?
C38 C39 C40 C41 -2.5(11) . . . . ?
C42 C41 C40 C39 0.1(10) . . . . ?
C44 C41 C40 C39 -178.3(6) . . . . ?
C22 C21 C20 C19 1.1(10) . . . . ?
C24 C19 C20 C21 -0.3(10) . . . . ?
C9 C19 C20 C21 -176.3(6) . . . . ?
C55 C56 C57 C52 -2.2(11) . . . . ?
C53 C52 C57 C56 1.8(11) . . . . ?
C51 C52 C57 C56 178.3(7) . . . . ?
C14 C13 C18 C17 -2.1(12) . . . . ?
N1 C13 C18 C17 179.9(7) . . . . ?
C31 C32 C33 C34 -178.9(6) . . . . ?
C50 C45 C46 C47 -2.3(11) . . . . ?
N4 C45 C46 C47 175.4(6) . . . . ?
C45 C50 C49 C48 -1.4(12) . . . . ?
C50 C49 C48 C47 1.5(12) . . . . ?
C57 C56 C55 C54 1.2(12) . . . . ?
C18 C13 C14 C15 2.3(11) . . . . ?
N1 C13 C14 C15 -179.6(7) . . . . ?
C13 C18 C17 C16 0.5(12) . . . . ?
C13 C14 C15 C16 -1.1(12) . . . . ?
C57 C52 C53 C54 -0.5(12) . . . . ?
C51 C52 C53 C54 -177.1(8) . . . . ?
C45 C46 C47 C48 2.4(11) . . . . ?
C49 C48 C47 C46 -2.0(12) . . . . ?
C14 C15 C16 C17 -0.4(13) . . . . ?
C18 C17 C16 C15 0.7(13) . . . . ?
C31 C35 C36 C37 178.8(7) . . . . ?
C56 C55 C54 C53 0.1(14) . . . . ?
C52 C53 C54 C55 -0.4(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666
C58 H58 Cl1 1.00 2.98 3.703(10) 129.6 2_757
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666
C46 H46 Cl3 0.95 2.99 3.716(8) 134.6 1_454
C58 H58 Cl1 1.00 2.98 3.703(10) 129.6 2_757
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666
C46 H46 Cl3 0.95 2.99 3.716(8) 134.6 1_454
C58 H58 Cl1 1.00 2.98 3.703(10) 129.6 2_757
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666
C46 H46 Cl3 0.95 2.99 3.716(8) 134.6 1_454
C58 H58 Cl1 1.00 2.98 3.703(10) 129.6 2_757
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666
C46 H46 Cl3 0.95 2.99 3.716(8) 134.6 1_454
C58 H58 Cl1 1.00 2.98 3.703(10) 129.6 2_757
C58 H58 N2 1.00 2.56 3.420(11) 144.4 2_666

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.129



