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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DZ3
_database_code_depnum_ccdc_archive 'CCDC 2354949'
loop_
_audit_author_name
_audit_author_address
'Vijaya Kumar Maka'
;Indian Institute of Science Education and Research Thiruvanathapuram
India
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H40 N4 O4), C8 H10, C7 H'
_chemical_formula_sum            'C103 H91 N8 O8'
_chemical_formula_weight         1568.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.467(2)
_cell_length_b                   31.227(4)
_cell_length_c                   14.6308(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.040(4)
_cell_angle_gamma                90
_cell_volume                     8431.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      16.43
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.079
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2459
_diffrn_reflns_av_unetI/netI     0.1916
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            129577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.103
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4574
_reflns_number_total             14936
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         14936
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.3154
_refine_ls_R_factor_gt           0.1231
_refine_ls_restrained_S_all      1.085
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3109
_refine_ls_wR_factor_ref         0.4433
_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
 C112-C107
 1.51 with sigma of 0.02
 C107-C106 = C107-C108 = C105-C110
 1.39 with sigma of 0.02
 C106-C105 = C110-C109 = C109-C108
 1.38 with sigma of 0.02
 C112-C106 = C112-C108
 2.52 with sigma of 0.04
 C107-C105
 2.42 with sigma of 0.04
 C107-C109
 2.41 with sigma of 0.04
 C106-C110
 2.39 with sigma of 0.04
 C105-C109 = C110-C108
 2.4 with sigma of 0.04
 C107-C106 \\sim C106-C105 \\sim C105-C110 \\sim C110-C109 \\sim C109-C108
\\sim C108-C107
 with sigma of 0.02
 C107-C109 \\sim C107-C105 \\sim C108-C110 \\sim C106-C108 \\sim C105-C109
\\sim C106-C110
 with sigma of 0.04
 C112-C108 \\sim C112-C106
 with sigma of 0.04
3. Restrained planarity
 C112, C107, C106, C105, C110, C109, C108
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C112 \\sim C107 \\sim C106 \\sim C105 \\sim C110 \\sim C109 \\sim C108: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C117) = Uanis(C118) = Uanis(C119)
Uanis(C113) = Uanis(C114) = Uanis(C115)
Uanis(C116) = Uanis(C115) = Uanis(C114) = Uanis(C113)
5. Rigid body (RIGU) restrains
 C112, C107, C106, C105, C110, C109, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C25(H25A,H25B), C75(H75A,H75B), C79(H79A,H79B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C47(H47), C17(H17), C10(H10), C4(H4), C50(H50), C51(H51),
 C101(H101), C28(H28), C49(H49), C32(H32), C35(H35), C69(H69), C81(H81),
 C96(H96), C64(H64), C42(H42), C86(H86), C13(H13), C33(H33), C82(H82), C89(H89),
  C73(H73), C72(H72), C40(H40), C52(H52), C93(H93), C87(H87), C103(H103),
 C56(H56), C39(H39), C94(H94), C104(H104), C62(H62), C61(H61), C106(H106),
 C105(H105), C110(H110), C108(H108), C119(H119)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C80(H80A,H80B,H80C), C46(H46A,H46B,
 H46C), C102(H10A,H10B,H10C), C1(H1A,H1B,H1C), C44(H44A,H44B,H44C), C15(H15A,
 H15B,H15C), C100(H10D,H10E,H10F), C53(H53A,H53B,H53C), C98(H98A,H98B,H98C),
 C67(H67A,H67B,H67C), C112(H11A,H11B,H11C), C111(H11D,H11E,H11F)
;
_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
N24 N 0.2253(3) 0.89185(19) 0.5978(4) 0.0446(17) Uani 1 1 d . . . . .
O45 O 0.7498(3) 0.99616(18) 0.5774(4) 0.0764(19) Uani 1 1 d . . . . .
N20 N 0.2505(4) 0.8639(2) 0.4022(4) 0.0506(18) Uani 1 1 d . . . . .
O2 O -0.2728(3) 0.76147(18) 0.4491(4) 0.0746(19) Uani 1 1 d . . . . .
O14 O -0.2337(3) 1.01066(17) 0.3099(4) 0.0762(19) Uani 1 1 d . . . . .
N74 N 0.2821(4) 1.1401(2) 0.9028(4) 0.0502(18) Uani 1 1 d . . . . .
N30 N 0.5278(4) 0.8793(2) 0.6010(5) 0.0565(19) Uani 1 1 d . . . . .
N78 N 0.2570(4) 1.1188(2) 1.1020(4) 0.0515(18) Uani 1 1 d . . . . .
N7 N -0.0515(4) 0.8768(2) 0.4054(5) 0.0529(19) Uani 1 1 d . . . . .
N84 N 0.5602(4) 1.1076(2) 1.0833(5) 0.062(2) Uani 1 1 d . . . . .
N59 N -0.0203(4) 1.1466(2) 0.9095(5) 0.062(2) Uani 1 1 d . . . . .
O43 O 0.7069(4) 0.74466(18) 0.7003(4) 0.0792(19) Uani 1 1 d . . . . .
O97 O 0.7483(4) 0.97144(19) 1.0553(5) 0.093(2) Uani 1 1 d . . . . .
O99 O 0.7720(4) 1.2278(2) 1.1387(5) 0.099(2) Uani 1 1 d . . . . .
C23 C 0.2993(4) 0.8899(2) 0.5971(5) 0.042(2) Uani 1 1 d . . . . .
O54 O -0.2228(4) 1.0230(2) 0.8236(5) 0.098(2) Uani 1 1 d . . . . .
C5 C -0.1715(4) 0.8616(2) 0.4133(5) 0.044(2) Uani 1 1 d . . . . .
O66 O -0.2176(4) 1.2786(2) 0.9131(6) 0.103(2) Uani 1 1 d . . . . .
C19 C 0.1777(4) 0.8673(2) 0.4030(5) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.6422(4) 0.8511(2) 0.6298(5) 0.047(2) Uani 1 1 d . . . . .
C36 C 0.6484(4) 0.8960(3) 0.6047(5) 0.047(2) Uani 1 1 d . . . . .
C3 C -0.2192(4) 0.7916(3) 0.4407(5) 0.048(2) Uani 1 1 d . . . . .
C8 C -0.0915(5) 0.9144(3) 0.3864(5) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.1422(4) 0.8960(2) 0.4628(6) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.3372(4) 0.8964(2) 0.5151(6) 0.050(2) Uani 1 1 d . . . . .
C77 C 0.3309(5) 1.1167(2) 1.0979(6) 0.049(2) Uani 1 1 d . . . . .
C29 C 0.4512(4) 0.8840(2) 0.5988(6) 0.049(2) Uani 1 1 d . . . . .
C6 C -0.1017(5) 0.8446(3) 0.4209(5) 0.051(2) Uani 1 1 d . . . . .
C76 C 0.3698(5) 1.1422(2) 1.0344(6) 0.054(2) Uani 1 1 d . . . . .
C71 C 0.2092(5) 1.1427(2) 0.9074(6) 0.046(2) Uani 1 1 d . . . . .
C9 C -0.1643(4) 0.9058(3) 0.3910(5) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.5773(5) 0.9121(3) 0.5901(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.0259(4) 0.8726(3) 0.4047(6) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.5670(4) 0.8428(3) 0.6266(6) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.3398(5) 0.8807(3) 0.6759(6) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.316056 0.876550 0.730215 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6951(5) 0.9650(3) 0.5822(6) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.2993(4) 0.8998(2) 0.4228(6) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.271771 0.926215 0.419992 0.064 Uiso 1 1 calc R U . . .
H21B H 0.335425 0.901175 0.376303 0.064 Uiso 1 1 calc R U . . .
C47 C 0.4123(4) 0.8938(2) 0.5191(6) 0.049(2) Uani 1 1 d . . . . .
H47 H 0.437423 0.898866 0.466169 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0674(4) 0.8977(2) 0.4619(6) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.044828 0.916442 0.501230 0.062 Uiso 1 1 calc R U . . .
C10 C -0.2161(5) 0.9379(2) 0.3684(5) 0.053(2) Uani 1 1 d . . . . .
H10 H -0.265360 0.932938 0.374050 0.063 Uiso 1 1 calc R U . . .
C58 C -0.0652(5) 1.1121(3) 0.8886(6) 0.062(3) Uani 1 1 d . . . . .
C90 C 0.6783(5) 1.1260(3) 1.0873(6) 0.053(2) Uani 1 1 d . . . . .
C83 C 0.4819(5) 1.1103(3) 1.0905(6) 0.058(2) Uani 1 1 d . . . . .
C4 C -0.2317(5) 0.8341(3) 0.4238(5) 0.057(2) Uani 1 1 d . . . . .
H4 H -0.278734 0.844726 0.419189 0.068 Uiso 1 1 calc R U . . .
C50 C 0.0585(5) 0.8438(3) 0.3468(6) 0.059(2) Uani 1 1 d . . . . .
H50 H 0.030305 0.826205 0.308638 0.070 Uiso 1 1 calc R U . . .
C51 C -0.0894(5) 0.8017(3) 0.4404(6) 0.062(2) Uani 1 1 d . . . . .
H51 H -0.042725 0.790672 0.446837 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1830(4) 0.9203(2) 0.5373(5) 0.051(2) Uani 1 1 d . . . . .
H25A H 0.215199 0.940753 0.509768 0.062 Uiso 1 1 calc R U . . .
H25B H 0.148780 0.936209 0.572971 0.062 Uiso 1 1 calc R U . . .
C101 C 0.4439(4) 1.1378(3) 1.0320(6) 0.055(2) Uani 1 1 d . . . . .
H101 H 0.469211 1.153805 0.990027 0.066 Uiso 1 1 calc R U . . .
C91 C 0.6747(5) 1.0802(3) 1.0763(5) 0.053(2) Uani 1 1 d . . . . .
C70 C 0.1746(5) 1.1532(3) 0.9888(6) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.4146(5) 0.8774(3) 0.6768(6) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.439939 0.870546 0.730906 0.073 Uiso 1 1 calc R U . . .
C65 C -0.1369(5) 1.1717(3) 0.8968(6) 0.059(2) Uani 1 1 d . . . . .
C49 C 0.1325(5) 0.8416(3) 0.3463(6) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.153704 0.822301 0.306901 0.069 Uiso 1 1 calc R U . . .
C57 C -0.1362(5) 1.1266(3) 0.8831(6) 0.060(2) Uani 1 1 d . . . . .
C75 C 0.3311(4) 1.1675(3) 0.9584(5) 0.056(2) Uani 1 1 d . . . . .
H75A H 0.303577 1.190479 0.985049 0.067 Uiso 1 1 calc R U . . .
H75B H 0.366755 1.180202 0.919553 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5662(5) 0.9551(3) 0.5712(6) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.519723 0.966018 0.561528 0.075 Uiso 1 1 calc R U . . .
C85 C 0.6077(5) 1.1414(3) 1.0916(6) 0.057(2) Uani 1 1 d . . . . .
C41 C 0.6641(5) 0.7792(3) 0.6754(6) 0.061(2) Uani 1 1 d . . . . .
C79 C 0.2161(4) 1.1568(3) 1.0797(5) 0.056(2) Uani 1 1 d . . . . .
H79A H 0.248861 1.181013 1.077595 0.067 Uiso 1 1 calc R U . . .
H79B H 0.182172 1.162226 1.127499 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7078(5) 0.9232(3) 0.5998(5) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.754765 0.912850 0.608360 0.070 Uiso 1 1 calc R U . . .
C92 C 0.6007(5) 1.0697(3) 1.0731(6) 0.059(2) Uani 1 1 d . . . . .
C69 C 0.0984(5) 1.1545(3) 0.9862(6) 0.056(2) Uani 1 1 d . . . . .
H69 H 0.075058 1.161860 1.039219 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3720(5) 1.0906(3) 1.1546(6) 0.059(2) Uani 1 1 d . . . . .
H81 H 0.348310 1.074597 1.197965 0.071 Uiso 1 1 calc R U . . .
C96 C 0.7263(5) 1.0479(3) 1.0695(5) 0.058(2) Uani 1 1 d . . . . .
H96 H 0.775459 1.054335 1.070691 0.069 Uiso 1 1 calc R U . . .
C64 C -0.1903(5) 1.2034(3) 0.8978(6) 0.064(3) Uani 1 1 d . . . . .
H64 H -0.238993 1.196402 0.889257 0.077 Uiso 1 1 calc R U . . .
C42 C 0.6906(5) 0.8191(3) 0.6545(6) 0.057(2) Uani 1 1 d . . . . .
H42 H 0.740223 0.824376 0.656942 0.068 Uiso 1 1 calc R U . . .
C60 C -0.0646(5) 1.1833(3) 0.9132(6) 0.062(2) Uani 1 1 d . . . . .
C86 C 0.5941(5) 1.1839(3) 1.1103(6) 0.070(3) Uani 1 1 d . . . . .
H86 H 0.546795 1.193975 1.112372 0.084 Uiso 1 1 calc R U . . .
C13 C -0.0661(5) 0.9536(3) 0.3562(6) 0.066(3) Uani 1 1 d . . . . .
H13 H -0.016674 0.958705 0.352052 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6259(5) 0.9810(3) 0.5674(6) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.619721 1.010000 0.554555 0.083 Uiso 1 1 calc R U . . .
C82 C 0.4458(5) 1.0868(3) 1.1513(6) 0.060(2) Uani 1 1 d . . . . .
H82 H 0.470679 1.068120 1.190730 0.072 Uiso 1 1 calc R U . . .
C89 C 0.7365(5) 1.1541(3) 1.1001(6) 0.070(3) Uani 1 1 d . . . . .
H89 H 0.783919 1.144700 1.094546 0.084 Uiso 1 1 calc R U . . .
C11 C -0.1907(6) 0.9770(3) 0.3376(6) 0.064(3) Uani 1 1 d . . . . .
C88 C 0.7218(5) 1.1971(3) 1.1214(7) 0.067(3) Uani 1 1 d . . . . .
C12 C -0.1162(5) 0.9848(3) 0.3325(6) 0.063(3) Uani 1 1 d . . . . .
H12 H -0.097(4) 1.021(2) 0.299(5) 0.076 Uiso 1 1 d . U . . .
C73 C 0.0925(5) 1.1343(3) 0.8316(7) 0.068(3) Uani 1 1 d . . . . .
H73 H 0.065521 1.127596 0.778610 0.082 Uiso 1 1 calc R U . . .
C68 C 0.0572(5) 1.1453(3) 0.9092(7) 0.063(3) Uani 1 1 d . . . . .
C72 C 0.1662(5) 1.1329(3) 0.8307(6) 0.064(3) Uani 1 1 d . . . . .
H72 H 0.188281 1.125034 0.777026 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5918(5) 0.7709(3) 0.6715(7) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.575864 0.743576 0.685750 0.088 Uiso 1 1 calc R U . . .
C52 C -0.1487(5) 0.7763(3) 0.4498(6) 0.064(3) Uani 1 1 d . . . . .
H52 H -0.141632 0.747421 0.462797 0.077 Uiso 1 1 calc R U . . .
C55 C -0.1754(5) 1.0556(3) 0.8463(6) 0.067(3) Uani 1 1 d . . . . .
C93 C 0.5778(5) 1.0276(3) 1.0611(6) 0.072(3) Uani 1 1 d . . . . .
H93 H 0.528738 1.020863 1.057204 0.086 Uiso 1 1 calc R U . . .
C87 C 0.6514(6) 1.2111(3) 1.1257(7) 0.078(3) Uani 1 1 d . . . . .
H87 H 0.642565 1.239638 1.139345 0.093 Uiso 1 1 calc R U . . .
C103 C -0.0472(5) 1.0692(3) 0.8743(7) 0.082(3) Uani 1 1 d . . . . .
H103 H 0.000550 1.059760 0.879069 0.098 Uiso 1 1 calc R U . . .
C63 C -0.1693(6) 1.2449(3) 0.9115(7) 0.075(3) Uani 1 1 d . . . . .
C56 C -0.1922(5) 1.0976(3) 0.8622(6) 0.068(3) Uani 1 1 d . . . . .
H56 H -0.240186 1.106709 0.859139 0.082 Uiso 1 1 calc R U . . .
C39 C 0.5412(5) 0.8019(3) 0.6470(7) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.491927 0.795783 0.644156 0.093 Uiso 1 1 calc R U . . .
C95 C 0.7026(6) 1.0062(3) 1.0609(7) 0.076(3) Uani 1 1 d . . . . .
C26 C 0.1853(5) 0.8747(3) 0.6737(6) 0.076(3) Uani 1 1 d . . . . .
H26A H 0.207401 0.848446 0.694335 0.114 Uiso 1 1 calc R U . . .
H26B H 0.136077 0.869346 0.653761 0.114 Uiso 1 1 calc R U . . .
H26C H 0.186200 0.895052 0.722896 0.114 Uiso 1 1 calc R U . . .
C48 C 0.2849(5) 0.8264(3) 0.3642(7) 0.087(3) Uani 1 1 d . . . . .
H48A H 0.252241 0.802514 0.365927 0.131 Uiso 1 1 calc R U . . .
H48B H 0.328273 0.819834 0.399611 0.131 Uiso 1 1 calc R U . . .
H48C H 0.296918 0.832028 0.302081 0.131 Uiso 1 1 calc R U . . .
C94 C 0.6292(5) 0.9962(3) 1.0552(6) 0.074(3) Uani 1 1 d . . . . .
H94 H 0.614869 0.967859 1.047376 0.089 Uiso 1 1 calc R U . . .
C80 C 0.2171(5) 1.0842(3) 1.1429(6) 0.076(3) Uani 1 1 d . . . . .
H80A H 0.237452 1.057239 1.125346 0.113 Uiso 1 1 calc R U . . .
H80B H 0.167223 1.085481 1.122072 0.113 Uiso 1 1 calc R U . . .
H80C H 0.220090 1.086857 1.208263 0.113 Uiso 1 1 calc R U . . .
C46 C 0.8216(5) 0.9839(3) 0.6029(7) 0.079(3) Uani 1 1 d . . . . .
H46A H 0.839829 0.964890 0.557538 0.119 Uiso 1 1 calc R U . . .
H46B H 0.821826 0.969584 0.660964 0.119 Uiso 1 1 calc R U . . .
H46C H 0.851749 1.008898 0.607393 0.119 Uiso 1 1 calc R U . . .
C104 C -0.1032(6) 1.0414(3) 0.8527(7) 0.085(3) Uani 1 1 d . . . . .
H104 H -0.092981 1.012661 0.842151 0.102 Uiso 1 1 calc R U . . .
C62 C -0.0984(6) 1.2559(3) 0.9240(7) 0.082(3) Uani 1 1 d . . . . .
H62 H -0.086272 1.284601 0.932128 0.099 Uiso 1 1 calc R U . . .
C102 C 0.3168(5) 1.1175(3) 0.8290(6) 0.082(3) Uani 1 1 d . . . . .
H10A H 0.291717 1.091014 0.816816 0.123 Uiso 1 1 calc R U . . .
H10B H 0.366319 1.111542 0.846733 0.123 Uiso 1 1 calc R U . . .
H10C H 0.315144 1.134870 0.774901 0.123 Uiso 1 1 calc R U . . .
C1 C -0.3453(4) 0.7743(3) 0.4257(6) 0.073(3) Uani 1 1 d . . . . .
H1A H -0.348011 0.784073 0.363442 0.110 Uiso 1 1 calc R U . . .
H1B H -0.359419 0.796987 0.465467 0.110 Uiso 1 1 calc R U . . .
H1C H -0.377322 0.750315 0.432287 0.110 Uiso 1 1 calc R U . . .
C61 C -0.0438(6) 1.2255(3) 0.9251(7) 0.077(3) Uani 1 1 d . . . . .
H61 H 0.004701 1.233178 0.933325 0.093 Uiso 1 1 calc R U . . .
C44 C 0.7830(5) 0.7501(3) 0.7036(7) 0.082(3) Uani 1 1 d . . . . .
H44A H 0.798787 0.757971 0.644038 0.123 Uiso 1 1 calc R U . . .
H44B H 0.805900 0.723767 0.722273 0.123 Uiso 1 1 calc R U . . .
H44C H 0.795996 0.772261 0.746568 0.123 Uiso 1 1 calc R U . . .
C15 C -0.3106(5) 1.0041(3) 0.3092(7) 0.082(3) Uani 1 1 d . . . . .
H15A H -0.323625 0.981821 0.266377 0.122 Uiso 1 1 calc R U . . .
H15B H -0.334922 1.030107 0.291504 0.122 Uiso 1 1 calc R U . . .
H15C H -0.324772 0.995835 0.369204 0.122 Uiso 1 1 calc R U . . .
C100 C 0.8457(5) 1.2150(3) 1.1481(7) 0.087(3) Uani 1 1 d . . . . .
H10D H 0.859691 1.200930 1.093116 0.130 Uiso 1 1 calc R U . . .
H10E H 0.851592 1.195696 1.198826 0.130 Uiso 1 1 calc R U . . .
H10F H 0.875595 1.239797 1.158615 0.130 Uiso 1 1 calc R U . . .
C53 C -0.2979(6) 1.0344(3) 0.8154(7) 0.094(4) Uani 1 1 d . . . . .
H53A H -0.304817 1.055509 0.768080 0.141 Uiso 1 1 calc R U . . .
H53B H -0.313186 1.045994 0.872380 0.141 Uiso 1 1 calc R U . . .
H53C H -0.326150 1.009449 0.800176 0.141 Uiso 1 1 calc R U . . .
C98 C 0.8241(5) 0.9781(3) 1.0679(8) 0.098(4) Uani 1 1 d . . . . .
H98A H 0.838388 1.002233 1.032233 0.148 Uiso 1 1 calc R U . . .
H98B H 0.849493 0.953020 1.048608 0.148 Uiso 1 1 calc R U . . .
H98C H 0.835523 0.983432 1.131390 0.148 Uiso 1 1 calc R U . . .
C67 C -0.2918(6) 1.2695(3) 0.8971(8) 0.105(4) Uani 1 1 d . . . . .
H67A H -0.297865 1.252622 0.842485 0.158 Uiso 1 1 calc R U . . .
H67B H -0.318227 1.295785 0.889888 0.158 Uiso 1 1 calc R U . . .
H67C H -0.309655 1.253806 0.948036 0.158 Uiso 1 1 calc R U . . .
C112 C -0.0384(4) 1.0646(4) 0.1363(6) 0.101(4) Uani 1 1 d D U . . .
H11A H -0.002711 1.055941 0.093916 0.151 Uiso 1 1 calc R U . . .
H11B H -0.077027 1.079423 0.104044 0.151 Uiso 1 1 calc R U . . .
H11C H -0.057487 1.039711 0.165662 0.151 Uiso 1 1 calc R U . . .
C107 C -0.0052(5) 1.0929(4) 0.2051(8) 0.155(5) Uani 1 1 d D U . . .
C106 C 0.0289(7) 1.0819(5) 0.2859(8) 0.175(6) Uani 1 1 d D U . . .
H106 H 0.030154 1.053130 0.302158 0.210 Uiso 1 1 calc R U . . .
C105 C 0.0621(9) 1.1116(5) 0.3458(10) 0.194(7) Uani 1 1 d D U . . .
H105 H 0.085222 1.102015 0.399476 0.233 Uiso 1 1 calc R U . . .
C110 C 0.0609(10) 1.1554(5) 0.3263(11) 0.207(8) Uani 1 1 d D U . . .
H110 H 0.083079 1.175610 0.364675 0.248 Uiso 1 1 calc R U . . .
C109 C 0.0236(10) 1.1665(5) 0.2440(12) 0.191(7) Uani 1 1 d D U . . .
C108 C -0.0088(7) 1.1366(5) 0.1871(10) 0.160(6) Uani 1 1 d D U . . .
H108 H -0.033976 1.145964 0.134706 0.192 Uiso 1 1 calc R U . . .
C117 C 0.4836(10) 0.8421(11) 0.2638(17) 0.313(11) Uani 1 1 d . . . . .
C115 C 0.5792(12) 1.1721(9) 0.8445(16) 0.177(4) Uani 1 1 d . . . . .
C118 C 0.5140(9) 0.8658(11) 0.3076(15) 0.313(11) Uani 1 1 d . . . . .
C111 C 0.0318(8) 1.2088(5) 0.2212(12) 0.204(9) Uani 1 1 d . . . . .
H11D H -0.006784 1.225270 0.245988 0.307 Uiso 1 1 calc R U . . .
H11E H 0.030377 1.211662 0.155788 0.307 Uiso 1 1 calc R U . . .
H11F H 0.077447 1.219073 0.245683 0.307 Uiso 1 1 calc R U . . .
C116 C 0.5641(13) 1.1897(9) 0.8030(17) 0.177(4) Uani 1 1 d . . . . .
C114 C 0.5463(8) 1.1106(6) 0.8165(12) 0.177(4) Uani 1 1 d . . . . .
C119 C 0.5393(8) 0.9133(10) 0.3239(14) 0.313(11) Uani 1 1 d . . . . .
H119 H 0.569780 0.924483 0.369838 0.375 Uiso 1 1 calc R U . . .
C113 C 0.5034(8) 1.0618(6) 0.7637(12) 0.177(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N24 C23 1.369(9) . ?
N24 C25 1.461(9) . ?
N24 C26 1.456(10) . ?
O45 C34 1.406(9) . ?
O45 C46 1.417(9) . ?
N20 C19 1.349(9) . ?
N20 C21 1.462(9) . ?
N20 C48 1.453(10) . ?
O2 C3 1.374(9) . ?
O2 C1 1.427(9) . ?
O14 C11 1.371(10) . ?
O14 C15 1.434(10) . ?
N74 C71 1.352(9) . ?
N74 C75 1.470(9) . ?
N74 C102 1.458(10) . ?
N30 C29 1.420(10) . ?
N30 C31 1.386(10) . ?
N30 C38 1.396(10) . ?
N78 C77 1.371(10) . ?
N78 C79 1.439(9) . ?
N78 C80 1.449(10) . ?
N7 C8 1.410(9) . ?
N7 C6 1.392(10) . ?
N7 C16 1.435(9) . ?
N84 C83 1.456(10) . ?
N84 C85 1.374(10) . ?
N84 C92 1.413(10) . ?
N59 C58 1.386(10) . ?
N59 C60 1.411(10) . ?
N59 C68 1.433(10) . ?
O43 C41 1.379(9) . ?
O43 C44 1.414(10) . ?
O97 C95 1.379(10) . ?
O97 C98 1.420(10) . ?
O99 C88 1.351(10) . ?
O99 C100 1.421(10) . ?
C23 C22 1.424(10) . ?
C23 C27 1.383(10) . ?
O54 C55 1.375(10) . ?
O54 C53 1.433(10) . ?
C5 C6 1.397(10) . ?
C5 C9 1.426(10) . ?
C5 C4 1.417(10) . ?
O66 C63 1.379(11) . ?
O66 C67 1.409(10) . ?
C19 C18 1.428(10) . ?
C19 C49 1.409(10) . ?
C37 C36 1.453(10) . ?
C37 C38 1.412(10) . ?
C37 C42 1.382(10) . ?
C36 C31 1.416(10) . ?
C36 C35 1.391(10) . ?
C3 C4 1.368(10) . ?
C3 C52 1.389(11) . ?
C8 C9 1.374(10) . ?
C8 C13 1.390(11) . ?
C18 C17 1.383(10) . ?
C18 C25 1.507(10) . ?
C22 C21 1.502(11) . ?
C22 C47 1.390(10) . ?
C77 C76 1.436(11) . ?
C77 C81 1.372(11) . ?
C29 C47 1.382(11) . ?
C29 C28 1.363(11) . ?
C6 C51 1.386(11) . ?
C76 C101 1.377(11) . ?
C76 C75 1.520(10) . ?
C71 C70 1.410(11) . ?
C71 C72 1.387(11) . ?
C9 C10 1.415(10) . ?
C31 C32 1.383(11) . ?
C16 C17 1.362(10) . ?
C16 C50 1.387(11) . ?
C38 C39 1.397(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(11) . ?
C34 C35 1.350(11) . ?
C34 C33 1.382(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C47 H47 0.9300 . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.388(11) . ?
C58 C57 1.388(11) . ?
C58 C103 1.398(12) . ?
C90 C91 1.439(11) . ?
C90 C85 1.394(11) . ?
C90 C89 1.396(11) . ?
C83 C101 1.386(11) . ?
C83 C82 1.348(11) . ?
C4 H4 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.368(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.362(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C101 H101 0.9300 . ?
C91 C92 1.406(11) . ?
C91 C96 1.392(11) . ?
C70 C79 1.515(11) . ?
C70 C69 1.405(11) . ?
C28 H28 0.9300 . ?
C65 C57 1.421(11) . ?
C65 C64 1.398(11) . ?
C65 C60 1.396(11) . ?
C49 H49 0.9300 . ?
C57 C56 1.400(11) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.371(11) . ?
C85 C86 1.381(11) . ?
C41 C42 1.376(11) . ?
C41 C40 1.359(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C35 H35 0.9300 . ?
C92 C93 1.390(12) . ?
C69 H69 0.9300 . ?
C69 C68 1.368(11) . ?
C81 H81 0.9300 . ?
C81 C82 1.370(11) . ?
C96 H96 0.9300 . ?
C96 C95 1.377(12) . ?
C64 H64 0.9300 . ?
C64 C63 1.366(12) . ?
C42 H42 0.9300 . ?
C60 C61 1.383(12) . ?
C86 H86 0.9300 . ?
C86 C87 1.368(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(11) . ?
C33 H33 0.9300 . ?
C82 H82 0.9300 . ?
C89 H89 0.9300 . ?
C89 C88 1.405(12) . ?
C11 C12 1.403(12) . ?
C88 C87 1.375(12) . ?
C12 H12 1.29(7) . ?
C73 H73 0.9300 . ?
C73 C68 1.372(12) . ?
C73 C72 1.362(11) . ?
C72 H72 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.383(11) . ?
C52 H52 0.9300 . ?
C55 C56 1.369(11) . ?
C55 C104 1.406(12) . ?
C93 H93 0.9300 . ?
C93 C94 1.368(11) . ?
C87 H87 0.9300 . ?
C103 H103 0.9300 . ?
C103 C104 1.377(12) . ?
C63 C62 1.360(12) . ?
C56 H56 0.9300 . ?
C39 H39 0.9300 . ?
C95 C94 1.391(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C94 H94 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C104 H104 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.385(12) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C61 H61 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C112 C107 1.458(12) . ?
C107 C106 1.363(10) . ?
C107 C108 1.393(10) . ?
C106 H106 0.9300 . ?
C106 C105 1.403(10) . ?
C105 H105 0.9300 . ?
C105 C110 1.395(11) . ?
C110 H110 0.9300 . ?
C110 C109 1.410(11) . ?
C109 C108 1.373(11) . ?
C109 C111 1.372(19) . ?
C108 H108 0.9300 . ?
C117 C115 1.98(4) 3_676 ?
C117 C118 1.12(3) . ?
C117 C116 1.63(3) 3_676 ?
C117 C114 1.96(4) 3_676 ?
C115 C116 0.86(3) . ?
C118 C119 1.57(4) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C114 C113 1.87(2) . ?
C119 H119 0.9300 . ?
C119 C113 1.67(3) 3_676 ?

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
C23 N24 C25 122.3(6) . . ?
C23 N24 C26 121.5(7) . . ?
C26 N24 C25 114.3(7) . . ?
C34 O45 C46 117.8(7) . . ?
C19 N20 C21 123.0(6) . . ?
C19 N20 C48 121.1(7) . . ?
C48 N20 C21 115.0(7) . . ?
C3 O2 C1 117.4(6) . . ?
C11 O14 C15 117.1(7) . . ?
C71 N74 C75 122.1(7) . . ?
C71 N74 C102 122.1(7) . . ?
C102 N74 C75 114.4(7) . . ?
C31 N30 C29 125.6(7) . . ?
C31 N30 C38 107.3(7) . . ?
C38 N30 C29 126.6(7) . . ?
C77 N78 C79 123.0(7) . . ?
C77 N78 C80 120.3(7) . . ?
C79 N78 C80 116.0(7) . . ?
C8 N7 C16 126.1(7) . . ?
C6 N7 C8 106.7(7) . . ?
C6 N7 C16 127.1(7) . . ?
C85 N84 C83 125.6(8) . . ?
C85 N84 C92 108.3(7) . . ?
C92 N84 C83 125.9(7) . . ?
C58 N59 C60 107.3(8) . . ?
C58 N59 C68 124.6(8) . . ?
C60 N59 C68 127.1(8) . . ?
C41 O43 C44 118.3(7) . . ?
C95 O97 C98 118.6(8) . . ?
C88 O99 C100 117.8(7) . . ?
N24 C23 C22 121.4(8) . . ?
N24 C23 C27 120.9(7) . . ?
C27 C23 C22 117.7(8) . . ?
C55 O54 C53 116.3(7) . . ?
C6 C5 C9 107.1(7) . . ?
C6 C5 C4 119.0(8) . . ?
C4 C5 C9 133.8(8) . . ?
C63 O66 C67 117.9(8) . . ?
N20 C19 C18 122.3(7) . . ?
N20 C19 C49 121.4(7) . . ?
C49 C19 C18 116.3(7) . . ?
C38 C37 C36 104.9(7) . . ?
C42 C37 C36 135.0(8) . . ?
C42 C37 C38 120.1(8) . . ?
C31 C36 C37 107.5(7) . . ?
C35 C36 C37 132.2(8) . . ?
C35 C36 C31 120.2(8) . . ?
O2 C3 C52 115.6(7) . . ?
C4 C3 O2 124.3(8) . . ?
C4 C3 C52 120.1(8) . . ?
C9 C8 N7 109.5(7) . . ?
C9 C8 C13 122.0(8) . . ?
C13 C8 N7 128.0(8) . . ?
C19 C18 C25 122.1(7) . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 C25 117.5(7) . . ?
C23 C22 C21 122.7(7) . . ?
C47 C22 C23 118.4(8) . . ?
C47 C22 C21 118.3(8) . . ?
N78 C77 C76 121.6(8) . . ?
N78 C77 C81 122.1(8) . . ?
C81 C77 C76 116.2(8) . . ?
C47 C29 N30 121.9(8) . . ?
C28 C29 N30 119.3(8) . . ?
C28 C29 C47 118.8(8) . . ?
N7 C6 C5 109.2(7) . . ?
C51 C6 N7 128.9(8) . . ?
C51 C6 C5 121.9(8) . . ?
C77 C76 C75 121.9(8) . . ?
C101 C76 C77 118.8(8) . . ?
C101 C76 C75 118.3(8) . . ?
N74 C71 C70 122.6(8) . . ?
N74 C71 C72 119.2(8) . . ?
C72 C71 C70 118.1(8) . . ?
C8 C9 C5 107.5(7) . . ?
C8 C9 C10 120.3(8) . . ?
C10 C9 C5 132.1(8) . . ?
N30 C31 C36 109.4(7) . . ?
C32 C31 N30 130.2(8) . . ?
C32 C31 C36 120.4(8) . . ?
C17 C16 N7 118.8(8) . . ?
C17 C16 C50 120.0(8) . . ?
C50 C16 N7 121.2(7) . . ?
N30 C38 C37 110.9(7) . . ?
N30 C38 C39 128.8(8) . . ?
C39 C38 C37 120.2(8) . . ?
C23 C27 H27 118.9 . . ?
C23 C27 C28 122.2(8) . . ?
C28 C27 H27 118.9 . . ?
C35 C34 O45 124.0(8) . . ?
C35 C34 C33 122.2(8) . . ?
C33 C34 O45 113.8(8) . . ?
N20 C21 C22 113.3(6) . . ?
N20 C21 H21A 108.9 . . ?
N20 C21 H21B 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C47 H47 118.8 . . ?
C29 C47 C22 122.5(8) . . ?
C29 C47 H47 118.8 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.7(8) . . ?
C16 C17 H17 119.2 . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.7(8) . . ?
C11 C10 H10 121.2 . . ?
N59 C58 C57 108.3(8) . . ?
N59 C58 C103 129.4(9) . . ?
C57 C58 C103 122.3(9) . . ?
C85 C90 C91 108.0(8) . . ?
C85 C90 C89 119.6(8) . . ?
C89 C90 C91 132.3(8) . . ?
C101 C83 N84 118.2(8) . . ?
C82 C83 N84 122.2(8) . . ?
C82 C83 C101 119.6(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4 120.6 . . ?
C16 C50 H50 120.3 . . ?
C49 C50 C16 119.5(8) . . ?
C49 C50 H50 120.3 . . ?
C6 C51 H51 121.4 . . ?
C52 C51 C6 117.2(8) . . ?
C52 C51 H51 121.4 . . ?
N24 C25 C18 112.0(6) . . ?
N24 C25 H25A 109.2 . . ?
N24 C25 H25B 109.2 . . ?
C18 C25 H25A 109.2 . . ?
C18 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C76 C101 C83 121.8(8) . . ?
C76 C101 H101 119.1 . . ?
C83 C101 H101 119.1 . . ?
C92 C91 C90 106.1(7) . . ?
C96 C91 C90 134.3(8) . . ?
C96 C91 C92 119.6(8) . . ?
C71 C70 C79 121.9(8) . . ?
C69 C70 C71 117.8(8) . . ?
C69 C70 C79 119.7(8) . . ?
C29 C28 C27 120.4(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C64 C65 C57 135.5(9) . . ?
C60 C65 C57 105.6(8) . . ?
C60 C65 C64 118.9(8) . . ?
C19 C49 H49 118.7 . . ?
C50 C49 C19 122.6(8) . . ?
C50 C49 H49 118.7 . . ?
C58 C57 C65 109.2(8) . . ?
C58 C57 C56 119.3(9) . . ?
C56 C57 C65 131.4(9) . . ?
N74 C75 C76 111.6(6) . . ?
N74 C75 H75A 109.3 . . ?
N74 C75 H75B 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.9(8) . . ?
C33 C32 H32 121.1 . . ?
N84 C85 C90 109.1(8) . . ?
N84 C85 C86 129.5(9) . . ?
C86 C85 C90 121.2(9) . . ?
C42 C41 O43 124.2(8) . . ?
C40 C41 O43 114.6(8) . . ?
C40 C41 C42 121.3(8) . . ?
N78 C79 C70 112.6(7) . . ?
N78 C79 H79A 109.1 . . ?
N78 C79 H79B 109.1 . . ?
C70 C79 H79A 109.1 . . ?
C70 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C36 C35 H35 121.0 . . ?
C34 C35 C36 118.0(8) . . ?
C34 C35 H35 121.0 . . ?
C91 C92 N84 108.5(8) . . ?
C93 C92 N84 130.3(9) . . ?
C93 C92 C91 121.1(8) . . ?
C70 C69 H69 118.6 . . ?
C68 C69 C70 122.9(8) . . ?
C68 C69 H69 118.6 . . ?
C77 C81 H81 118.0 . . ?
C82 C81 C77 124.1(8) . . ?
C82 C81 H81 118.0 . . ?
C91 C96 H96 120.8 . . ?
C95 C96 C91 118.4(9) . . ?
C95 C96 H96 120.8 . . ?
C65 C64 H64 120.7 . . ?
C63 C64 C65 118.6(9) . . ?
C63 C64 H64 120.7 . . ?
C37 C42 H42 120.6 . . ?
C41 C42 C37 118.7(8) . . ?
C41 C42 H42 120.6 . . ?
C65 C60 N59 109.5(8) . . ?
C61 C60 N59 128.4(9) . . ?
C61 C60 C65 122.0(9) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 C85 118.9(9) . . ?
C87 C86 H86 120.5 . . ?
C8 C13 H13 120.9 . . ?
C12 C13 C8 118.1(9) . . ?
C12 C13 H13 120.9 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(8) . . ?
C32 C33 H33 119.3 . . ?
C83 C82 C81 119.4(9) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C90 C89 H89 120.8 . . ?
C90 C89 C88 118.5(9) . . ?
C88 C89 H89 120.8 . . ?
O14 C11 C10 124.9(9) . . ?
O14 C11 C12 114.2(8) . . ?
C10 C11 C12 121.0(9) . . ?
O99 C88 C89 125.6(9) . . ?
O99 C88 C87 114.1(9) . . ?
C87 C88 C89 120.3(9) . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 H12 122(3) . . ?
C11 C12 H12 117(3) . . ?
C68 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C68 121.3(9) . . ?
C69 C68 N59 121.2(8) . . ?
C69 C68 C73 117.9(9) . . ?
C73 C68 N59 120.9(9) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.9(9) . . ?
C73 C72 H72 119.1 . . ?
C41 C40 H40 118.9 . . ?
C41 C40 C39 122.1(9) . . ?
C39 C40 H40 118.9 . . ?
C3 C52 H52 118.5 . . ?
C51 C52 C3 123.0(8) . . ?
C51 C52 H52 118.5 . . ?
O54 C55 C104 112.1(9) . . ?
C56 C55 O54 127.1(9) . . ?
C56 C55 C104 120.8(9) . . ?
C92 C93 H93 120.8 . . ?
C94 C93 C92 118.4(9) . . ?
C94 C93 H93 120.8 . . ?
C86 C87 C88 121.5(9) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C58 C103 H103 121.4 . . ?
C104 C103 C58 117.3(9) . . ?
C104 C103 H103 121.4 . . ?
C64 C63 O66 123.1(10) . . ?
C62 C63 O66 115.3(9) . . ?
C62 C63 C64 121.7(10) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 C57 119.1(9) . . ?
C55 C56 H56 120.4 . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.5(9) . . ?
C40 C39 H39 121.2 . . ?
O97 C95 C94 114.5(9) . . ?
C96 C95 O97 123.9(10) . . ?
C96 C95 C94 121.6(9) . . ?
N24 C26 H26A 109.5 . . ?
N24 C26 H26B 109.5 . . ?
N24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N20 C48 H48A 109.5 . . ?
N20 C48 H48B 109.5 . . ?
N20 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C93 C94 C95 120.8(9) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
N78 C80 H80A 109.5 . . ?
N78 C80 H80B 109.5 . . ?
N78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C104 H104 119.4 . . ?
C103 C104 C55 121.2(9) . . ?
C103 C104 H104 119.4 . . ?
C63 C62 H62 119.1 . . ?
C63 C62 C61 121.8(10) . . ?
C61 C62 H62 119.1 . . ?
N74 C102 H10A 109.5 . . ?
N74 C102 H10B 109.5 . . ?
N74 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C60 C61 C62 116.9(10) . . ?
C60 C61 H61 121.6 . . ?
C62 C61 H61 121.6 . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O99 C100 H10D 109.5 . . ?
O99 C100 H10E 109.5 . . ?
O99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O54 C53 H53A 109.5 . . ?
O54 C53 H53B 109.5 . . ?
O54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O97 C98 H98A 109.5 . . ?
O97 C98 H98B 109.5 . . ?
O97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O66 C67 H67A 109.5 . . ?
O66 C67 H67B 109.5 . . ?
O66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C107 C112 H11A 109.5 . . ?
C107 C112 H11B 109.5 . . ?
C107 C112 H11C 109.5 . . ?
C106 C107 C112 128.0(12) . . ?
C106 C107 C108 115.3(11) . . ?
C108 C107 C112 116.7(11) . . ?
C107 C106 H106 118.2 . . ?
C107 C106 C105 123.7(12) . . ?
C105 C106 H106 118.2 . . ?
C106 C105 H105 119.5 . . ?
C110 C105 C106 121.1(12) . . ?
C110 C105 H105 119.5 . . ?
C105 C110 H110 122.6 . . ?
C105 C110 C109 114.8(12) . . ?
C109 C110 H110 122.6 . . ?
C108 C109 C110 122.6(13) . . ?
C111 C109 C110 113.0(16) . . ?
C111 C109 C108 123.7(16) . . ?
C107 C108 H108 118.8 . . ?
C109 C108 C107 122.4(13) . . ?
C109 C108 H108 118.8 . . ?
C118 C117 C115 151(4) . 3_676 ?
C118 C117 C116 176(4) . 3_676 ?
C118 C117 C114 88(3) . 3_676 ?
C116 C117 C115 25.2(13) 3_676 3_676 ?
C116 C117 C114 88.0(16) 3_676 3_676 ?
C114 C117 C115 62.8(12) 3_676 3_676 ?
C116 C115 C117 54(4) . 3_676 ?
C117 C118 C119 149(4) . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C115 C116 C117 101(5) . 3_676 ?
C113 C114 C117 105.1(14) . 3_676 ?
C118 C119 H119 129.4 . . ?
C118 C119 C113 101.2(15) . 3_676 ?
C113 C119 H119 129.4 3_676 . ?
C119 C113 C114 96.8(14) 3_676 . ?

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
N24 C23 C22 C21 -8.5(11) . . . . ?
N24 C23 C22 C47 -179.8(7) . . . . ?
N24 C23 C27 C28 178.2(7) . . . . ?
O45 C34 C35 C36 178.5(8) . . . . ?
O45 C34 C33 C32 -178.8(8) . . . . ?
N20 C19 C18 C17 -178.9(7) . . . . ?
N20 C19 C18 C25 -7.8(12) . . . . ?
N20 C19 C49 C50 178.8(8) . . . . ?
O2 C3 C4 C5 -177.7(7) . . . . ?
O2 C3 C52 C51 177.8(8) . . . . ?
O14 C11 C12 C13 -178.6(8) . . . . ?
N74 C71 C70 C79 -7.9(12) . . . . ?
N74 C71 C70 C69 -179.1(7) . . . . ?
N74 C71 C72 C73 179.0(8) . . . . ?
N30 C29 C47 C22 176.7(7) . . . . ?
N30 C29 C28 C27 -178.4(7) . . . . ?
N30 C31 C32 C33 177.5(9) . . . . ?
N30 C38 C39 C40 -179.5(9) . . . . ?
N78 C77 C76 C101 -178.4(7) . . . . ?
N78 C77 C76 C75 -9.8(12) . . . . ?
N78 C77 C81 C82 178.4(8) . . . . ?
N7 C8 C9 C5 -0.1(9) . . . . ?
N7 C8 C9 C10 -175.7(7) . . . . ?
N7 C8 C13 C12 173.1(8) . . . . ?
N7 C6 C51 C52 -177.9(8) . . . . ?
N7 C16 C17 C18 -178.3(7) . . . . ?
N7 C16 C50 C49 178.2(8) . . . . ?
N84 C83 C101 C76 179.9(7) . . . . ?
N84 C83 C82 C81 -179.8(8) . . . . ?
N84 C85 C86 C87 172.6(9) . . . . ?
N84 C92 C93 C94 -178.3(9) . . . . ?
N59 C58 C57 C65 2.5(10) . . . . ?
N59 C58 C57 C56 179.7(8) . . . . ?
N59 C58 C103 C104 -178.9(9) . . . . ?
N59 C60 C61 C62 178.5(9) . . . . ?
O43 C41 C42 C37 179.5(8) . . . . ?
O43 C41 C40 C39 -179.5(9) . . . . ?
O97 C95 C94 C93 179.1(9) . . . . ?
O99 C88 C87 C86 -179.8(9) . . . . ?
C23 N24 C25 C18 108.2(8) . . . . ?
C23 C22 C21 N20 -52.8(10) . . . . ?
C23 C22 C47 C29 1.9(12) . . . . ?
C23 C27 C28 C29 1.3(13) . . . . ?
O54 C55 C56 C57 -178.9(9) . . . . ?
O54 C55 C104 C103 179.6(9) . . . . ?
C5 C6 C51 C52 1.5(13) . . . . ?
C5 C9 C10 C11 -171.3(8) . . . . ?
O66 C63 C62 C61 179.3(9) . . . . ?
C19 N20 C21 C22 106.2(9) . . . . ?
C19 C18 C17 C16 -0.1(12) . . . . ?
C19 C18 C25 N24 -54.6(10) . . . . ?
C37 C36 C31 N30 -2.4(9) . . . . ?
C37 C36 C31 C32 175.6(8) . . . . ?
C37 C36 C35 C34 -173.8(8) . . . . ?
C37 C38 C39 C40 1.1(14) . . . . ?
C36 C37 C38 N30 0.2(9) . . . . ?
C36 C37 C38 C39 179.8(8) . . . . ?
C36 C37 C42 C41 179.2(9) . . . . ?
C36 C31 C32 C33 0.0(13) . . . . ?
C8 N7 C6 C5 -0.9(9) . . . . ?
C8 N7 C6 C51 178.6(8) . . . . ?
C8 N7 C16 C17 59.2(11) . . . . ?
C8 N7 C16 C50 -120.5(9) . . . . ?
C8 C9 C10 C11 3.2(11) . . . . ?
C8 C13 C12 C11 -0.8(14) . . . . ?
C18 C19 C49 C50 0.7(12) . . . . ?
C22 C23 C27 C28 -0.5(12) . . . . ?
C77 N78 C79 C70 106.7(9) . . . . ?
C77 C76 C101 C83 -1.5(12) . . . . ?
C77 C76 C75 N74 -53.4(10) . . . . ?
C77 C81 C82 C83 1.4(13) . . . . ?
C29 N30 C31 C36 174.7(8) . . . . ?
C29 N30 C31 C32 -3.0(14) . . . . ?
C29 N30 C38 C37 -173.8(8) . . . . ?
C29 N30 C38 C39 6.8(15) . . . . ?
C6 N7 C8 C9 0.6(9) . . . . ?
C6 N7 C8 C13 -171.7(8) . . . . ?
C6 N7 C16 C17 -123.7(9) . . . . ?
C6 N7 C16 C50 56.6(12) . . . . ?
C6 C5 C9 C8 -0.5(9) . . . . ?
C6 C5 C9 C10 174.5(8) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C6 C51 C52 C3 0.0(13) . . . . ?
C76 C77 C81 C82 -2.4(12) . . . . ?
C71 N74 C75 C76 107.8(8) . . . . ?
C71 C70 C79 N78 -54.8(11) . . . . ?
C71 C70 C69 C68 1.1(13) . . . . ?
C9 C5 C6 N7 0.9(9) . . . . ?
C9 C5 C6 C51 -178.7(7) . . . . ?
C9 C5 C4 C3 176.1(8) . . . . ?
C9 C8 C13 C12 1.6(13) . . . . ?
C9 C10 C11 O14 177.5(7) . . . . ?
C9 C10 C11 C12 -2.4(12) . . . . ?
C31 N30 C29 C47 69.4(11) . . . . ?
C31 N30 C29 C28 -112.8(9) . . . . ?
C31 N30 C38 C37 -1.7(9) . . . . ?
C31 N30 C38 C39 178.8(9) . . . . ?
C31 C36 C35 C34 1.0(12) . . . . ?
C31 C32 C33 C34 -0.3(14) . . . . ?
C16 N7 C8 C9 178.1(7) . . . . ?
C16 N7 C8 C13 5.8(13) . . . . ?
C16 N7 C6 C5 -178.4(7) . . . . ?
C16 N7 C6 C51 1.1(14) . . . . ?
C16 C50 C49 C19 0.4(13) . . . . ?
C38 N30 C29 C47 -120.0(9) . . . . ?
C38 N30 C29 C28 57.8(12) . . . . ?
C38 N30 C31 C36 2.5(9) . . . . ?
C38 N30 C31 C32 -175.2(9) . . . . ?
C38 C37 C36 C31 1.3(9) . . . . ?
C38 C37 C36 C35 176.6(9) . . . . ?
C38 C37 C42 C41 0.2(12) . . . . ?
C27 C23 C22 C21 170.2(7) . . . . ?
C27 C23 C22 C47 -1.0(11) . . . . ?
C21 N20 C19 C18 -31.5(11) . . . . ?
C21 N20 C19 C49 150.5(7) . . . . ?
C21 C22 C47 C29 -169.7(7) . . . . ?
C47 C22 C21 N20 118.4(8) . . . . ?
C47 C29 C28 C27 -0.5(12) . . . . ?
C17 C18 C25 N24 116.7(8) . . . . ?
C17 C16 C50 C49 -1.4(13) . . . . ?
C10 C11 C12 C13 1.3(14) . . . . ?
C58 N59 C60 C65 1.3(10) . . . . ?
C58 N59 C60 C61 -174.8(9) . . . . ?
C58 N59 C68 C69 -120.8(10) . . . . ?
C58 N59 C68 C73 58.2(13) . . . . ?
C58 C57 C56 C55 -1.0(14) . . . . ?
C58 C103 C104 C55 -0.6(16) . . . . ?
C90 C91 C92 N84 -0.9(10) . . . . ?
C90 C91 C92 C93 178.8(8) . . . . ?
C90 C91 C96 C95 178.8(9) . . . . ?
C90 C85 C86 C87 -0.7(14) . . . . ?
C90 C89 C88 O99 177.7(9) . . . . ?
C90 C89 C88 C87 -2.7(14) . . . . ?
C83 N84 C85 C90 175.7(8) . . . . ?
C83 N84 C85 C86 1.8(14) . . . . ?
C83 N84 C92 C91 -175.2(8) . . . . ?
C83 N84 C92 C93 5.1(15) . . . . ?
C4 C5 C6 N7 178.1(7) . . . . ?
C4 C5 C6 C51 -1.4(12) . . . . ?
C4 C5 C9 C8 -177.1(9) . . . . ?
C4 C5 C9 C10 -2.2(15) . . . . ?
C4 C3 C52 C51 -1.6(14) . . . . ?
C50 C16 C17 C18 1.3(13) . . . . ?
C25 N24 C23 C22 -32.6(10) . . . . ?
C25 N24 C23 C27 148.7(7) . . . . ?
C25 C18 C17 C16 -171.6(7) . . . . ?
C101 C76 C75 N74 115.2(8) . . . . ?
C101 C83 C82 C81 -0.3(13) . . . . ?
C91 C90 C85 N84 -0.3(10) . . . . ?
C91 C90 C85 C86 174.1(8) . . . . ?
C91 C90 C89 C88 -171.2(9) . . . . ?
C91 C92 C93 C94 1.9(14) . . . . ?
C91 C96 C95 O97 -178.7(8) . . . . ?
C91 C96 C95 C94 2.7(14) . . . . ?
C70 C71 C72 C73 1.9(13) . . . . ?
C70 C69 C68 N59 179.4(8) . . . . ?
C70 C69 C68 C73 0.4(14) . . . . ?
C28 C29 C47 C22 -1.1(12) . . . . ?
C65 C57 C56 C55 175.5(9) . . . . ?
C65 C64 C63 O66 179.6(9) . . . . ?
C65 C64 C63 C62 0.0(15) . . . . ?
C65 C60 C61 C62 2.8(14) . . . . ?
C49 C19 C18 C17 -0.9(11) . . . . ?
C49 C19 C18 C25 170.2(7) . . . . ?
C57 C58 C103 C104 1.0(15) . . . . ?
C57 C65 C64 C63 -178.3(10) . . . . ?
C57 C65 C60 N59 0.2(10) . . . . ?
C57 C65 C60 C61 176.6(9) . . . . ?
C75 N74 C71 C70 -32.8(11) . . . . ?
C75 N74 C71 C72 150.3(7) . . . . ?
C75 C76 C101 C83 -170.4(8) . . . . ?
C85 N84 C83 C101 57.1(12) . . . . ?
C85 N84 C83 C82 -123.4(10) . . . . ?
C85 N84 C92 C91 0.8(10) . . . . ?
C85 N84 C92 C93 -179.0(9) . . . . ?
C85 C90 C91 C92 0.8(10) . . . . ?
C85 C90 C91 C96 -178.8(9) . . . . ?
C85 C90 C89 C88 3.1(13) . . . . ?
C85 C86 C87 C88 1.1(15) . . . . ?
C41 C40 C39 C38 -0.4(15) . . . . ?
C79 N78 C77 C76 -29.7(12) . . . . ?
C79 N78 C77 C81 149.5(8) . . . . ?
C79 C70 C69 C68 -170.3(8) . . . . ?
C35 C36 C31 N30 -178.4(7) . . . . ?
C35 C36 C31 C32 -0.4(12) . . . . ?
C35 C34 C33 C32 1.0(14) . . . . ?
C92 N84 C83 C101 -127.6(9) . . . . ?
C92 N84 C83 C82 51.9(13) . . . . ?
C92 N84 C85 C90 -0.2(10) . . . . ?
C92 N84 C85 C86 -174.1(9) . . . . ?
C92 C91 C96 C95 -0.8(13) . . . . ?
C92 C93 C94 C95 -0.1(15) . . . . ?
C69 C70 C79 N78 116.3(8) . . . . ?
C81 C77 C76 C101 2.3(11) . . . . ?
C81 C77 C76 C75 170.9(7) . . . . ?
C96 C91 C92 N84 178.8(7) . . . . ?
C96 C91 C92 C93 -1.5(13) . . . . ?
C96 C95 C94 C93 -2.2(16) . . . . ?
C64 C65 C57 C58 178.9(10) . . . . ?
C64 C65 C57 C56 2.1(18) . . . . ?
C64 C65 C60 N59 179.7(8) . . . . ?
C64 C65 C60 C61 -3.9(14) . . . . ?
C64 C63 C62 C61 -1.1(16) . . . . ?
C42 C37 C36 C31 -177.8(9) . . . . ?
C42 C37 C36 C35 -2.5(16) . . . . ?
C42 C37 C38 N30 179.5(7) . . . . ?
C42 C37 C38 C39 -1.0(13) . . . . ?
C42 C41 C40 C39 -0.3(15) . . . . ?
C60 N59 C58 C57 -2.4(10) . . . . ?
C60 N59 C58 C103 177.6(9) . . . . ?
C60 N59 C68 C69 72.3(12) . . . . ?
C60 N59 C68 C73 -108.7(11) . . . . ?
C60 C65 C57 C58 -1.6(10) . . . . ?
C60 C65 C57 C56 -178.4(10) . . . . ?
C60 C65 C64 C63 2.3(13) . . . . ?
C13 C8 C9 C5 172.8(7) . . . . ?
C13 C8 C9 C10 -2.9(12) . . . . ?
C33 C34 C35 C36 -1.3(13) . . . . ?
C82 C83 C101 C76 0.4(13) . . . . ?
C89 C90 C91 C92 175.6(9) . . . . ?
C89 C90 C91 C96 -4.0(17) . . . . ?
C89 C90 C85 N84 -175.9(8) . . . . ?
C89 C90 C85 C86 -1.4(13) . . . . ?
C89 C88 C87 C86 0.6(15) . . . . ?
C68 N59 C58 C57 -171.5(8) . . . . ?
C68 N59 C58 C103 8.4(15) . . . . ?
C68 N59 C60 C65 170.1(8) . . . . ?
C68 N59 C60 C61 -6.0(15) . . . . ?
C68 C73 C72 C71 -0.4(14) . . . . ?
C72 C71 C70 C79 169.0(8) . . . . ?
C72 C71 C70 C69 -2.2(11) . . . . ?
C72 C73 C68 N59 -179.8(8) . . . . ?
C72 C73 C68 C69 -0.7(14) . . . . ?
C40 C41 C42 C37 0.5(14) . . . . ?
C52 C3 C4 C5 1.7(12) . . . . ?
C103 C58 C57 C65 -177.4(9) . . . . ?
C103 C58 C57 C56 -0.2(14) . . . . ?
C63 C62 C61 C60 -0.4(15) . . . . ?
C56 C55 C104 C103 -0.6(16) . . . . ?
C26 N24 C23 C22 163.9(7) . . . . ?
C26 N24 C23 C27 -14.8(11) . . . . ?
C26 N24 C25 C18 -87.2(8) . . . . ?
C48 N20 C19 C18 160.2(8) . . . . ?
C48 N20 C19 C49 -17.8(12) . . . . ?
C48 N20 C21 C22 -84.8(9) . . . . ?
C80 N78 C77 C76 159.7(8) . . . . ?
C80 N78 C77 C81 -21.1(12) . . . . ?
C80 N78 C79 C70 -82.4(9) . . . . ?
C46 O45 C34 C35 -7.5(13) . . . . ?
C46 O45 C34 C33 172.2(8) . . . . ?
C104 C55 C56 C57 1.4(14) . . . . ?
C102 N74 C71 C70 161.3(8) . . . . ?
C102 N74 C71 C72 -15.6(12) . . . . ?
C102 N74 C75 C76 -85.2(9) . . . . ?
C1 O2 C3 C4 9.4(12) . . . . ?
C1 O2 C3 C52 -170.0(7) . . . . ?
C44 O43 C41 C42 -0.9(13) . . . . ?
C44 O43 C41 C40 178.2(8) . . . . ?
C15 O14 C11 C10 -2.8(12) . . . . ?
C15 O14 C11 C12 177.0(7) . . . . ?
C100 O99 C88 C89 -8.8(15) . . . . ?
C100 O99 C88 C87 171.6(9) . . . . ?
C53 O54 C55 C56 0.3(15) . . . . ?
C53 O54 C55 C104 -180.0(8) . . . . ?
C98 O97 C95 C96 6.4(15) . . . . ?
C98 O97 C95 C94 -174.9(9) . . . . ?
C67 O66 C63 C64 -1.9(15) . . . . ?
C67 O66 C63 C62 177.7(9) . . . . ?
C112 C107 C106 C105 177.1(13) . . . . ?
C112 C107 C108 C109 -176.6(13) . . . . ?
C107 C106 C105 C110 1(3) . . . . ?
C106 C107 C108 C109 4(2) . . . . ?
C106 C105 C110 C109 1(3) . . . . ?
C105 C110 C109 C108 0(3) . . . . ?
C105 C110 C109 C111 -171.8(18) . . . . ?
C110 C109 C108 C107 -2(3) . . . . ?
C108 C107 C106 C105 -3.5(18) . . . . ?
C117 C118 C119 C113 4(3) . . . 3_676 ?
C117 C114 C113 C119 -1.3(11) 3_676 . . 3_676 ?
C115 C117 C118 C119 -3(6) 3_676 . . . ?
C111 C109 C108 C107 168.4(15) . . . . ?
C114 C117 C118 C119 -3(3) 3_676 . . . ?

_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_dz6
_database_code_depnum_ccdc_archive 'CCDC 2354950'
loop_
_audit_author_name
_audit_author_address
'Vijaya Kumar Maka'
;Indian Institute of Science Education and Research Thiruvanathapuram
India
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 N4 O4'
_chemical_formula_sum            'C44 H44 N4 O4'
_chemical_formula_weight         692.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.7753(15)
_cell_length_b                   11.738(2)
_cell_length_c                   17.447(3)
_cell_angle_alpha                77.325(5)
_cell_angle_beta                 82.367(5)
_cell_angle_gamma                70.387(5)
_cell_volume                     1835.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9346.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3523
_reflns_number_total             6461
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.005
_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)+(0.0405P)²+0.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1257
_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.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C4(H4), C5(H5), C35(H35), C39(H39), C51(H51), C12(H12), C34(H34),
 C17(H17), C13(H13), C40(H40), C10(H10), C47(H47), C21(H21), C22(H22), C43(H43),
  C42(H42), C6(H6), C11(H11), C48(H48), C50(H50), C20(H20)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C45(H45A,H45B,
 H45C), C1(H1A,H1B,H1C), C53(H53A,H53B,H53C)
;
_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
O44 O -0.22658(19) 1.06371(18) 0.32398(11) 0.0312(5) Uani 1 1 d . . . . .
O2 O 0.9212(2) 0.15864(19) 0.98597(12) 0.0404(6) Uani 1 1 d . . . . .
O15 O 1.6104(2) 0.63587(18) 0.86378(13) 0.0412(6) Uani 1 1 d . . . . .
N29 N 0.6704(2) 0.6360(2) 0.59272(13) 0.0224(6) Uani 1 1 d . . . . .
O52 O 0.6602(2) 1.0315(2) 0.02914(12) 0.0439(6) Uani 1 1 d . . . . .
N25 N 0.9215(2) 0.6872(2) 0.49273(13) 0.0242(6) Uani 1 1 d . . . . .
N37 N 0.3797(2) 0.8903(2) 0.31644(13) 0.0307(6) Uani 1 1 d . . . . .
N8 N 1.1515(3) 0.5043(2) 0.79133(14) 0.0404(7) Uani 1 1 d . . . . .
C41 C -0.0779(3) 1.0226(2) 0.32780(16) 0.0227(7) Uani 1 1 d . . . . .
C24 C 0.9793(3) 0.6507(3) 0.56619(16) 0.0240(7) Uani 1 1 d . . . . .
C31 C 0.6023(3) 0.6958(2) 0.52283(16) 0.0216(7) Uani 1 1 d . . . . .
C33 C 0.5828(3) 0.8425(3) 0.40015(16) 0.0256(7) Uani 1 1 d . . . . .
H33 H 0.618817 0.898825 0.364491 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6570(3) 0.7797(3) 0.46722(16) 0.0215(7) Uani 1 1 d . . . . .
C4 C 0.9675(3) 0.2684(3) 0.86211(17) 0.0279(7) Uani 1 1 d . . . . .
H4 H 0.920398 0.226326 0.841236 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4564(3) 0.8244(3) 0.38428(16) 0.0253(7) Uani 1 1 d . . . . .
C5 C 1.0250(3) 0.3515(3) 0.81248(17) 0.0290(7) Uani 1 1 d . . . . .
H5 H 1.018426 0.363372 0.758438 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8866(3) 0.6623(3) 0.63604(16) 0.0241(7) Uani 1 1 d . . . . .
C7 C 1.0933(3) 0.4185(3) 0.84207(17) 0.0278(7) Uani 1 1 d . . . . .
C28 C 0.7222(3) 0.7064(3) 0.63554(16) 0.0263(7) Uani 1 1 d . . . . .
H28A H 0.680562 0.698544 0.689341 0.032 Uiso 1 1 calc R U . . .
H28B H 0.689250 0.792788 0.611177 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4088(3) 0.7365(3) 0.43698(16) 0.0269(7) Uani 1 1 d . . . . .
H35 H 0.327729 0.719217 0.426549 0.032 Uiso 1 1 calc R U . . .
C38 C 0.2245(3) 0.9318(3) 0.32190(16) 0.0257(7) Uani 1 1 d . . . . .
C18 C 0.9784(3) 0.2463(3) 0.94247(17) 0.0275(7) Uani 1 1 d . . . . .
C39 C 0.1483(3) 0.9161(3) 0.26565(16) 0.0297(8) Uani 1 1 d . . . . .
H39 H 0.198745 0.874737 0.225566 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5827(3) 0.8535(3) 0.21687(16) 0.0289(7) Uani 1 1 d . . . . .
H51 H 0.625669 0.776164 0.246564 0.035 Uiso 1 1 calc R U . . .
C12 C 1.5040(3) 0.4749(3) 0.86581(16) 0.0278(7) Uani 1 1 d . . . . .
H12 H 1.582504 0.413911 0.890064 0.033 Uiso 1 1 calc R U . . .
C14 C 1.5014(3) 0.5958(3) 0.84890(16) 0.0266(7) Uani 1 1 d . . . . .
C34 C 0.4795(3) 0.6739(3) 0.50466(16) 0.0252(7) Uani 1 1 d . . . . .
H34 H 0.444454 0.615811 0.539013 0.030 Uiso 1 1 calc R U . . .
C17 C 1.0447(3) 0.3124(3) 0.97314(17) 0.0282(7) Uani 1 1 d . . . . .
H17 H 1.052699 0.298917 1.027153 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4514(3) 0.9299(3) 0.24465(16) 0.0264(7) Uani 1 1 d . . . . .
C13 C 1.3838(3) 0.6866(3) 0.81224(16) 0.0302(7) Uani 1 1 d . . . . .
H13 H 1.382410 0.768163 0.799776 0.036 Uiso 1 1 calc R U . . .
C9 C 1.2701(3) 0.5342(3) 0.81128(16) 0.0289(7) Uani 1 1 d . . . . .
C40 C -0.0017(3) 0.9613(3) 0.26847(16) 0.0296(7) Uani 1 1 d . . . . .
H40 H -0.051642 0.950408 0.230264 0.036 Uiso 1 1 calc R U . . .
C10 C 1.2692(3) 0.6552(3) 0.79447(17) 0.0314(8) Uani 1 1 d . . . . .
H10 H 1.190158 0.716355 0.770810 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3919(3) 1.0448(3) 0.19917(18) 0.0327(8) Uani 1 1 d . . . . .
H47 H 0.306020 1.098250 0.217581 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1279(3) 0.5924(3) 0.57433(17) 0.0303(8) Uani 1 1 d . . . . .
H21 H 1.190420 0.584885 0.529321 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9482(3) 0.6176(3) 0.70839(16) 0.0282(7) Uani 1 1 d . . . . .
H22 H 0.887879 0.628024 0.753978 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7994(3) 0.8003(3) 0.47540(16) 0.0257(7) Uani 1 1 d . . . . .
H27A H 0.824273 0.850052 0.426844 0.031 Uiso 1 1 calc R U . . .
H27B H 0.785171 0.846657 0.517125 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1464(3) 0.9914(3) 0.38154(17) 0.0304(8) Uani 1 1 d . . . . .
H43 H 0.196095 1.001064 0.420334 0.036 Uiso 1 1 calc R U . . .
C19 C 1.0962(3) 0.5579(3) 0.71531(17) 0.0319(8) Uani 1 1 d . . . . .
C42 C -0.0044(3) 1.0374(3) 0.38504(17) 0.0296(7) Uani 1 1 d . . . . .
H42 H -0.055125 1.077613 0.425557 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5860(3) 1.0054(3) 0.10006(17) 0.0299(7) Uani 1 1 d . . . . .
C30 C 0.6274(3) 0.5356(3) 0.64262(17) 0.0307(8) Uani 1 1 d . . . . .
H30A H 0.533210 0.567986 0.668194 0.046 Uiso 1 1 calc R U . . .
H30B H 0.697082 0.493095 0.681611 0.046 Uiso 1 1 calc R U . . .
H30C H 0.623483 0.479461 0.611054 0.046 Uiso 1 1 calc R U . . .
C6 C 1.0989(3) 0.3985(3) 0.92321(17) 0.0322(8) Uani 1 1 d . . . . .
H6 H 1.140210 0.444324 0.944563 0.039 Uiso 1 1 calc R U . . .
C11 C 1.3890(3) 0.4443(3) 0.84653(17) 0.0334(8) Uani 1 1 d . . . . .
H11 H 1.391776 0.362396 0.857401 0.040 Uiso 1 1 calc R U . . .
C48 C 0.4570(3) 1.0822(3) 0.12683(18) 0.0332(8) Uani 1 1 d . . . . .
H48 H 0.413512 1.158946 0.096569 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6498(3) 0.8914(3) 0.14580(17) 0.0342(8) Uani 1 1 d . . . . .
H50 H 0.738396 0.840066 0.128478 0.041 Uiso 1 1 calc R U . . .
C16 C 1.7141(3) 0.5547(3) 0.91656(17) 0.0372(8) Uani 1 1 d . . . . .
H16A H 1.771166 0.484874 0.893576 0.056 Uiso 1 1 calc R U . . .
H16B H 1.664881 0.527446 0.964879 0.056 Uiso 1 1 calc R U . . .
H16C H 1.776666 0.596627 0.927084 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0129(3) 0.6518(3) 0.42412(16) 0.0333(8) Uani 1 1 d . . . . .
H26A H 1.073853 0.703255 0.407660 0.050 Uiso 1 1 calc R U . . .
H26B H 0.953015 0.661346 0.382296 0.050 Uiso 1 1 calc R U . . .
H26C H 1.072604 0.567393 0.436831 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1852(3) 0.5454(3) 0.64742(18) 0.0351(8) Uani 1 1 d . . . . .
H20 H 1.284516 0.504982 0.650691 0.042 Uiso 1 1 calc R U . . .
C45 C -0.3095(3) 1.1366(3) 0.38030(18) 0.0389(9) Uani 1 1 d . . . . .
H45A H -0.410462 1.165380 0.369523 0.058 Uiso 1 1 calc R U . . .
H45B H -0.276066 1.205796 0.376892 0.058 Uiso 1 1 calc R U . . .
H45C H -0.297521 1.087542 0.432285 0.058 Uiso 1 1 calc R U . . .
C1 C 0.9522(4) 0.1172(3) 1.06699(18) 0.0484(10) Uani 1 1 d . . . . .
H1A H 1.055623 0.087643 1.071262 0.073 Uiso 1 1 calc R U . . .
H1B H 0.912381 0.051776 1.089385 0.073 Uiso 1 1 calc R U . . .
H1C H 0.909337 0.184182 1.094777 0.073 Uiso 1 1 calc R U . . .
C53 C 0.5994(3) 1.1496(3) -0.01814(19) 0.0493(10) Uani 1 1 d . . . . .
H53A H 0.657201 1.156455 -0.066899 0.074 Uiso 1 1 calc R U . . .
H53B H 0.598418 1.212404 0.009339 0.074 Uiso 1 1 calc R U . . .
H53C H 0.501772 1.159620 -0.028724 0.074 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
O44 C41 1.375(3) . ?
O44 C45 1.430(3) . ?
O2 C18 1.370(3) . ?
O2 C1 1.428(3) . ?
O15 C14 1.374(3) . ?
O15 C16 1.413(3) . ?
N29 C31 1.396(3) . ?
N29 C28 1.466(3) . ?
N29 C30 1.452(3) . ?
O52 C49 1.377(3) . ?
O52 C53 1.425(3) . ?
N25 C24 1.391(3) . ?
N25 C27 1.461(3) . ?
N25 C26 1.445(3) . ?
N37 C36 1.416(3) . ?
N37 C38 1.427(3) . ?
N37 C46 1.416(3) . ?
N8 C7 1.407(3) . ?
N8 C9 1.422(3) . ?
N8 C19 1.429(3) . ?
C41 C40 1.381(4) . ?
C41 C42 1.376(4) . ?
C24 C23 1.422(4) . ?
C24 C21 1.393(4) . ?
C31 C32 1.412(4) . ?
C31 C34 1.397(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.388(4) . ?
C33 C36 1.393(4) . ?
C32 C27 1.520(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C4 C18 1.381(4) . ?
C36 C35 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C7 1.397(4) . ?
C23 C28 1.514(3) . ?
C23 C22 1.389(4) . ?
C7 C6 1.389(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C34 1.381(4) . ?
C38 C39 1.384(4) . ?
C38 C43 1.381(4) . ?
C18 C17 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C46 1.392(4) . ?
C51 C50 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C14 1.377(4) . ?
C12 C11 1.389(4) . ?
C14 C13 1.393(4) . ?
C34 H34 0.9300 . ?
C17 H17 0.9300 . ?
C17 C6 1.382(4) . ?
C46 C47 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C10 1.381(4) . ?
C9 C10 1.383(4) . ?
C9 C11 1.387(4) . ?
C40 H40 0.9300 . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C19 1.389(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C42 1.387(4) . ?
C19 C20 1.378(4) . ?
C42 H42 0.9300 . ?
C49 C48 1.373(4) . ?
C49 C50 1.385(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C48 H48 0.9300 . ?
C50 H50 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 H20 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 O44 C45 116.7(2) . . ?
C18 O2 C1 117.9(2) . . ?
C14 O15 C16 117.5(2) . . ?
C31 N29 C28 118.9(2) . . ?
C31 N29 C30 119.7(2) . . ?
C30 N29 C28 114.2(2) . . ?
C49 O52 C53 116.6(2) . . ?
C24 N25 C27 120.5(2) . . ?
C24 N25 C26 119.8(2) . . ?
C26 N25 C27 114.0(2) . . ?
C36 N37 C38 119.8(2) . . ?
C46 N37 C36 122.0(2) . . ?
C46 N37 C38 117.8(2) . . ?
C7 N8 C9 122.1(2) . . ?
C7 N8 C19 119.3(2) . . ?
C9 N8 C19 118.5(2) . . ?
O44 C41 C40 114.7(2) . . ?
O44 C41 C42 125.2(3) . . ?
C42 C41 C40 120.0(3) . . ?
N25 C24 C23 120.6(2) . . ?
N25 C24 C21 121.4(3) . . ?
C21 C24 C23 117.8(3) . . ?
N29 C31 C32 120.8(2) . . ?
N29 C31 C34 121.7(2) . . ?
C34 C31 C32 117.5(3) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C36 122.4(3) . . ?
C36 C33 H33 118.8 . . ?
C31 C32 C27 122.7(2) . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 C27 117.7(2) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C18 121.1(3) . . ?
C18 C4 H4 119.4 . . ?
C33 C36 N37 122.2(3) . . ?
C35 C36 N37 120.4(2) . . ?
C35 C36 C33 117.4(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C7 120.9(3) . . ?
C7 C5 H5 119.6 . . ?
C24 C23 C28 122.8(2) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 C28 118.0(2) . . ?
C5 C7 N8 121.0(3) . . ?
C6 C7 N8 121.7(3) . . ?
C6 C7 C5 117.3(3) . . ?
N29 C28 C23 111.9(2) . . ?
N29 C28 H28A 109.2 . . ?
N29 C28 H28B 109.2 . . ?
C23 C28 H28A 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.4 . . ?
C39 C38 N37 120.4(3) . . ?
C43 C38 N37 121.3(3) . . ?
C43 C38 C39 118.3(3) . . ?
O2 C18 C4 116.0(3) . . ?
O2 C18 C17 125.0(3) . . ?
C4 C18 C17 118.9(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C46 120.7(3) . . ?
C14 C12 H12 120.1 . . ?
C14 C12 C11 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
O15 C14 C12 124.6(3) . . ?
O15 C14 C13 115.6(3) . . ?
C12 C14 C13 119.8(3) . . ?
C31 C34 H34 119.2 . . ?
C35 C34 C31 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C18 C17 H17 120.1 . . ?
C6 C17 C18 119.8(3) . . ?
C6 C17 H17 120.1 . . ?
C51 C46 N37 121.1(3) . . ?
C47 C46 N37 121.1(3) . . ?
C47 C46 C51 117.9(3) . . ?
C14 C13 H13 120.1 . . ?
C10 C13 C14 119.8(3) . . ?
C10 C13 H13 120.1 . . ?
C10 C9 N8 119.8(3) . . ?
C10 C9 C11 118.6(3) . . ?
C11 C9 N8 121.6(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C13 C10 C9 121.0(3) . . ?
C13 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(3) . . ?
C48 C47 H47 119.2 . . ?
C24 C21 H21 119.0 . . ?
C20 C21 C24 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C23 C22 H22 118.7 . . ?
C19 C22 C23 122.6(3) . . ?
C19 C22 H22 118.7 . . ?
N25 C27 C32 114.2(2) . . ?
N25 C27 H27A 108.7 . . ?
N25 C27 H27B 108.7 . . ?
C32 C27 H27A 108.7 . . ?
C32 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C38 C43 H43 119.2 . . ?
C38 C43 C42 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C22 C19 N8 120.0(3) . . ?
C20 C19 N8 121.6(3) . . ?
C20 C19 C22 118.3(3) . . ?
C41 C42 C43 119.1(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
O52 C49 C50 115.3(3) . . ?
C48 C49 O52 125.1(3) . . ?
C48 C49 C50 119.6(3) . . ?
N29 C30 H30A 109.5 . . ?
N29 C30 H30B 109.5 . . ?
N29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C6 H6 119.1 . . ?
C17 C6 C7 121.8(3) . . ?
C17 C6 H6 119.1 . . ?
C12 C11 H11 119.5 . . ?
C9 C11 C12 120.9(3) . . ?
C9 C11 H11 119.5 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.2 . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N25 C26 H26A 109.5 . . ?
N25 C26 H26B 109.5 . . ?
N25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
O44 C45 H45A 109.5 . . ?
O44 C45 H45B 109.5 . . ?
O44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O52 C53 H53A 109.5 . . ?
O52 C53 H53B 109.5 . . ?
O52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
O44 C41 C40 C39 179.7(2) . . . . ?
O44 C41 C42 C43 -179.8(3) . . . . ?
O2 C18 C17 C6 179.8(3) . . . . ?
O15 C14 C13 C10 179.6(2) . . . . ?
N29 C31 C32 C33 -176.7(2) . . . . ?
N29 C31 C32 C27 6.3(4) . . . . ?
N29 C31 C34 C35 177.5(3) . . . . ?
O52 C49 C48 C47 179.3(3) . . . . ?
O52 C49 C50 C51 -177.9(3) . . . . ?
N25 C24 C23 C28 3.9(4) . . . . ?
N25 C24 C23 C22 175.9(3) . . . . ?
N25 C24 C21 C20 -173.8(3) . . . . ?
N37 C36 C35 C34 -178.0(3) . . . . ?
N37 C38 C39 C40 -176.8(3) . . . . ?
N37 C38 C43 C42 176.8(3) . . . . ?
N37 C46 C47 C48 -176.6(3) . . . . ?
N8 C7 C6 C17 -178.6(3) . . . . ?
N8 C9 C10 C13 -179.1(3) . . . . ?
N8 C9 C11 C12 -179.9(3) . . . . ?
N8 C19 C20 C21 176.6(3) . . . . ?
C24 N25 C27 C32 -110.2(3) . . . . ?
C24 C23 C28 N29 52.5(4) . . . . ?
C24 C23 C22 C19 -2.5(4) . . . . ?
C24 C21 C20 C19 -1.8(5) . . . . ?
C31 N29 C28 C23 -113.7(3) . . . . ?
C31 C32 C27 N25 48.6(4) . . . . ?
C33 C32 C27 N25 -128.4(3) . . . . ?
C33 C36 C35 C34 3.3(4) . . . . ?
C32 C31 C34 C35 -3.4(4) . . . . ?
C32 C33 C36 N37 178.9(3) . . . . ?
C32 C33 C36 C35 -2.5(4) . . . . ?
C4 C5 C7 N8 -179.6(3) . . . . ?
C4 C5 C7 C6 -0.7(4) . . . . ?
C4 C18 C17 C6 -0.2(4) . . . . ?
C36 N37 C38 C39 -134.8(3) . . . . ?
C36 N37 C38 C43 47.2(4) . . . . ?
C36 N37 C46 C51 42.0(4) . . . . ?
C36 N37 C46 C47 -139.2(3) . . . . ?
C36 C33 C32 C31 -1.3(4) . . . . ?
C36 C33 C32 C27 175.8(3) . . . . ?
C36 C35 C34 C31 -0.4(4) . . . . ?
C5 C4 C18 O2 -178.0(3) . . . . ?
C5 C4 C18 C17 2.1(4) . . . . ?
C5 C7 C6 C17 2.6(4) . . . . ?
C23 C24 C21 C20 0.8(4) . . . . ?
C23 C22 C19 N8 -174.5(3) . . . . ?
C23 C22 C19 C20 1.5(5) . . . . ?
C7 N8 C9 C10 -138.8(3) . . . . ?
C7 N8 C9 C11 42.1(4) . . . . ?
C7 N8 C19 C22 55.0(4) . . . . ?
C7 N8 C19 C20 -120.9(3) . . . . ?
C28 N29 C31 C32 41.8(4) . . . . ?
C28 N29 C31 C34 -139.1(3) . . . . ?
C28 C23 C22 C19 169.9(3) . . . . ?
C38 N37 C36 C33 -140.8(3) . . . . ?
C38 N37 C36 C35 40.6(4) . . . . ?
C38 N37 C46 C51 -145.7(3) . . . . ?
C38 N37 C46 C47 33.1(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C38 C43 C42 C41 0.3(4) . . . . ?
C18 C4 C5 C7 -1.6(4) . . . . ?
C18 C17 C6 C7 -2.1(4) . . . . ?
C39 C38 C43 C42 -1.3(4) . . . . ?
C51 C46 C47 C48 2.3(4) . . . . ?
C12 C14 C13 C10 1.3(4) . . . . ?
C14 C12 C11 C9 -0.9(4) . . . . ?
C14 C13 C10 C9 -1.1(4) . . . . ?
C34 C31 C32 C33 4.2(4) . . . . ?
C34 C31 C32 C27 -172.7(2) . . . . ?
C46 N37 C36 C33 31.4(4) . . . . ?
C46 N37 C36 C35 -147.2(3) . . . . ?
C46 N37 C38 C39 52.7(4) . . . . ?
C46 N37 C38 C43 -125.4(3) . . . . ?
C46 C51 C50 C49 -1.3(4) . . . . ?
C46 C47 C48 C49 -1.9(4) . . . . ?
C9 N8 C7 C5 -152.5(3) . . . . ?
C9 N8 C7 C6 28.6(4) . . . . ?
C9 N8 C19 C22 -128.8(3) . . . . ?
C9 N8 C19 C20 55.3(4) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C10 C9 C11 C12 1.0(4) . . . . ?
C21 C24 C23 C28 -170.7(3) . . . . ?
C21 C24 C23 C22 1.3(4) . . . . ?
C22 C23 C28 N29 -119.6(3) . . . . ?
C22 C19 C20 C21 0.6(5) . . . . ?
C27 N25 C24 C23 41.0(4) . . . . ?
C27 N25 C24 C21 -144.5(3) . . . . ?
C43 C38 C39 C40 1.3(4) . . . . ?
C19 N8 C7 C5 23.5(4) . . . . ?
C19 N8 C7 C6 -155.3(3) . . . . ?
C19 N8 C9 C10 45.0(4) . . . . ?
C19 N8 C9 C11 -134.0(3) . . . . ?
C42 C41 C40 C39 -0.9(4) . . . . ?
C30 N29 C31 C32 -169.8(2) . . . . ?
C30 N29 C31 C34 9.3(4) . . . . ?
C30 N29 C28 C23 96.2(3) . . . . ?
C11 C12 C14 O15 -178.5(3) . . . . ?
C11 C12 C14 C13 -0.3(4) . . . . ?
C11 C9 C10 C13 0.0(4) . . . . ?
C48 C49 C50 C51 1.7(4) . . . . ?
C50 C51 C46 N37 178.1(3) . . . . ?
C50 C51 C46 C47 -0.7(4) . . . . ?
C50 C49 C48 C47 -0.2(4) . . . . ?
C16 O15 C14 C12 -16.3(4) . . . . ?
C16 O15 C14 C13 165.4(3) . . . . ?
C26 N25 C24 C23 -167.1(3) . . . . ?
C26 N25 C24 C21 7.4(4) . . . . ?
C26 N25 C27 C32 96.4(3) . . . . ?
C45 O44 C41 C40 -175.0(2) . . . . ?
C45 O44 C41 C42 5.7(4) . . . . ?
C1 O2 C18 C4 169.2(3) . . . . ?
C1 O2 C18 C17 -10.8(4) . . . . ?
C53 O52 C49 C48 2.3(4) . . . . ?
C53 O52 C49 C50 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
