# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2294513'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.998(C11.009 H6.979 N0.997 O0.498)'
_chemical_formula_sum            'C22 H13.98 N2 O'
_chemical_formula_weight         322.33
_chemical_absolute_configuration ?
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.9310(11)
_cell_length_b                   4.4906(3)
_cell_length_c                   23.0319(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.011(4)
_cell_angle_gamma                90
_cell_volume                     1544.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.8062.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19788
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                3513
_reflns_number_total             5771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.4(10)
_refine_ls_extinction_coef       0.29(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     2450
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1490
_refine_ls_restrained_S_all      1.250
_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          0.3912
_refine_ls_wR_factor_ref         0.4230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C26B_2-C25B_2 = C43B_1-C7B_1
 1.4 with sigma of 0.02
 C31B_2-C32B_2 = C30B_2-C31B_2 = C30B_2-C29B_2 = C29B_2-C38B_2
 1.39 with sigma of 0.02
 C42B_1-C12B_1 = C30B_1-C12B_1 = C10B_1-C30B_1 = C10B_1-C6B_1
 1.39 with sigma of 0.02
 C27B_2-C26B_2 = C28B_2-C27B_2 = C28B_2-C29B_2 = C29B_2-C38B_2 = C38B_2-C25B_2
 = C26B_2-C25B_2 = C7B_1-C43B_1 = C7B_1-C17B_1 = C17B_1-C29B_1 = C29B_1-C12B_1 =
  C42B_1-C12B_1
 1.39 with sigma of 0.02
 C21B_1-C9B_1 = O2B_2-C23B_2
 1.4 with sigma of 0.02
 C22B_2-N1B_2 \\sim N1B_2-C18B_2
 with sigma of 0.02
 C32B_1-C25B_1 \\sim C25B_1-C36B_1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.03 and sigma
for terminal atoms of 0.03 within 2A
Uanis(C22B_2) \\sim Ueq, Uanis(C32B_1) \\sim Ueq, Uanis(C21B_2) \\sim Ueq,
Uanis(C35B_1) \\sim Ueq, Uanis(C20B_2) \\sim Ueq, Uanis(C34B_1) \\sim Ueq,
Uanis(C19B_2) \\sim Ueq, Uanis(C33B_1) \\sim Ueq, Uanis(C18B_2) \\sim Ueq,
Uanis(C37B_1) \\sim Ueq, Uanis(C17B_2) \\sim Ueq, Uanis(C36B_1) \\sim Ueq,
Uanis(C26B_1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(N1B)=Sof(H1B)=Sof(N2B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=
 Sof(C15B)=Sof(C16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(C18B)=Sof(C23B)=Sof(C25B)=Sof(H)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=
 Sof(C14B)=Sof(H14B)=Sof(O1B)=Sof(N2B)=Sof(C3B)=Sof(C13B)=Sof(C15B)=Sof(H15B)=
 Sof(N1B)=Sof(HA)=Sof(C16B)=Sof(H16B)=Sof(C4B)=Sof(C24B)=Sof(H24B)=Sof(C26B)=
 Sof(C37B)=Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=
 Sof(C33B)=Sof(H33B)=Sof(C32B)=Sof(H32B)=Sof(C38B)=Sof(H38B)=Sof(N3B)=FVAR(1)
 Sof(O2B)=Sof(N3B)=Sof(N4B)=Sof(H4BA)=Sof(C23B)=Sof(C24B)=Sof(C25B)=Sof(C38B)=
 Sof(C37B)=Sof(C36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C44B)=
 Sof(H44B)=Sof(C43B)=Sof(H43B)=Sof(C42B)=Sof(H42B)=Sof(C41B)=Sof(H41B)=
 Sof(C40B)=Sof(H40B)=Sof(C39B)=1-FVAR(2)
 Sof(C21B)=Sof(C5B)=Sof(C11B)=Sof(HB)=Sof(C7B)=Sof(H7B)=Sof(C9B)=Sof(C44B)=
 Sof(C43B)=Sof(C42B)=Sof(C41B)=Sof(C40B)=Sof(C39B)=Sof(H39B)=Sof(C22B)=
 Sof(H22B)=Sof(C8B)=Sof(H8B)=Sof(C6B)=Sof(C10B)=Sof(H10B)=Sof(C12B)=Sof(C17B)=
 Sof(H17B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=
 Sof(C27B)=Sof(H27B)=Sof(C19B)=Sof(C28B)=Sof(H28B)=Sof(O2B)=Sof(HC)=Sof(C20B)=
 Sof(H20B)=FVAR(2)
 Sof(C11B)=Sof(H11B)=1-FVAR(3)
 Sof(N4B)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C11B(HB), C25B(H), C1B(H1B), C2B(H2B), C14B(H14B), C15B(H15B), N1B(HA),
 C16B(H16B), C7B(H7B), C39B(H39B), C22B(H22B), C8B(H8B), C10B(H10B), C17B(H17B),
  C24B(H24B), C29B(H29B), C30B(H30B), C31B(H31B), C27B(H27B), C28B(H28B),
 O2B(HC), C20B(H20B), C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B),
 C32B(H32B), C38B(H38B), N1B(H1B), N4B(H4BA), C4B(H4B), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C11B(H11B), C12B(H12B), C13B(H13B), C18B(H18B), C19B(H19B),
  C20B(H20B), C21B(H21B), C22B(H22B), C35B(H35B), C34B(H34B), C33B(H33B),
 C26B(H26B), C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C44B(H44B),
 C43B(H43B), C42B(H42B), C41B(H41B), C40B(H40B)
6.b Fitted hexagon refined as free rotating group:
 C31B(C27B,C19B,C28B,O2B,C20B), C37B(C36B,C35B,C34B,C33B,C32B), C44B(C43B,C42B,
 C41B,C40B,C39B)
6.c Naphthalene refined as free rotating group:
 C2B(C14B,O1B,N2B,C3B,C13B,C15B,N1B,C16B,C4B), C9B(C44B,C43B,C42B,C41B,C40B,
 C39B,C22B,C8B,C6B), C23B(C24B,C25B,C38B,C37B,C36B,C35B,C34B,C33B,C32B)
;
_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
C18B_1 O -0.6751(17) -0.593(7) -0.6708(10) 0.060(6) Uani 0.498(7) 1 d . U P A 1
C21B_1 O -0.4707(9) -0.460(5) -0.8287(9) 0.074(5) Uani 0.500(7) 1 d D U P B 1
C5B_1 N -0.3098(9) -0.686(3) -0.7753(6) 0.058(3) Uani 0.500(7) 1 d . U P B 1
C11B_1 N -0.3851(10) -0.809(4) -0.7555(7) 0.072(4) Uani 0.500(7) 1 d . U P B 1
HB_1 H -0.435436 -0.773517 -0.772300 0.087 Uiso 0.500(7) 1 calc R U P B 1
C23B_1 N -0.8302(9) -0.388(3) -0.7243(5) 0.049(3) Uani 0.498(7) 1 d . U P A 1
C25B_1 N -0.7588(18) -0.272(9) -0.743(2) 0.039(5) Uani 0.498(7) 1 d D U P A 1
H_1 H -0.708679 -0.315251 -0.727082 0.046 Uiso 0.498(7) 1 calc R U P A 1
C1B_1 C -0.7671(18) -1.292(8) -0.5132(13) 0.053(5) Uani 0.498(7) 1 d . U P A 1
H1B_1 H -0.772254 -1.415546 -0.481006 0.063 Uiso 0.498(7) 1 calc R U P A 1
C2B_1 C -1.0078(6) -1.194(2) -0.5477(4) 0.065(4) Uani 0.498(7) 1 d G U P A 1
H2B_1 H -1.063064 -1.260656 -0.534543 0.078 Uiso 0.498(7) 1 calc R U P A 1
C14B_1 C -0.9294(8) -1.298(2) -0.5222(4) 0.072(4) Uani 0.498(7) 1 d G U P A 1
H14B_1 H -0.932352 -1.434373 -0.491879 0.086 Uiso 0.498(7) 1 calc R U P A 1
O1B_1 C -0.8468(7) -1.198(3) -0.5419(5) 0.057(5) Uani 0.498(7) 1 d G U P A 1
N2B_1 C -0.8424(5) -0.993(3) -0.5871(5) 0.049(5) Uani 0.498(7) 1 d G U P A 1
C3B_1 C -0.9207(4) -0.889(2) -0.6127(3) 0.048(3) Uani 0.498(7) 1 d G U P A 1
C13B_1 C -1.0034(5) -0.9894(18) -0.5930(3) 0.061(4) Uani 0.498(7) 1 d G U P A 1
C15B_1 C -1.0817(4) -0.885(3) -0.6185(5) 0.077(5) Uani 0.498(7) 1 d G U P A 1
H15B_1 H -1.137020 -0.952360 -0.605366 0.092 Uiso 0.498(7) 1 calc R U P A 1
N1B_1 C -1.0774(5) -0.681(3) -0.6638(5) 0.073(5) Uani 0.498(7) 1 d G U P A 1
HA_1 H -1.129749 -0.611499 -0.680913 0.088 Uiso 0.498(7) 1 calc R U P A 1
C16B_1 C -0.9947(6) -0.581(2) -0.6835(4) 0.071(5) Uani 0.498(7) 1 d G U P A 1
H16B_1 H -0.991763 -0.444351 -0.713798 0.085 Uiso 0.498(7) 1 calc R U P A 1
C4B_1 C -0.9164(5) -0.685(2) -0.6580(4) 0.047(3) Uani 0.498(7) 1 d G U P A 1
C7B_1 C -0.1484(10) -0.505(5) -0.8152(8) 0.056(4) Uani 0.500(7) 1 d D U P B 1
H7B_1 H -0.150755 -0.647650 -0.785926 0.067 Uiso 0.500(7) 1 calc R U P B 1
C9B_1 C -0.3876(7) -0.381(3) -0.8488(5) 0.081(5) Uani 0.500(7) 1 d DG U P B 1
C44B_1 C -0.3108(8) -0.484(3) -0.8213(5) 0.066(5) Uani 0.500(7) 1 d G U P B 1
C43B_1 C -0.2270(7) -0.388(3) -0.8397(5) 0.053(4) Uani 0.500(7) 1 d DG U P B 1
C42B_1 C -0.2200(6) -0.188(3) -0.8855(5) 0.056(3) Uani 0.500(7) 1 d DG U P B 1
C41B_1 C -0.2968(6) -0.084(2) -0.9130(4) 0.066(4) Uani 0.500(7) 1 d G U P B 1
C40B_1 C -0.3806(6) -0.181(2) -0.8946(4) 0.079(5) Uani 0.500(7) 1 d G U P B 1
C39B_1 C -0.4574(6) -0.077(3) -0.9221(6) 0.082(5) Uani 0.500(7) 1 d G U P B 1
H39B_1 H -0.513474 -0.141386 -0.909844 0.098 Uiso 0.500(7) 1 calc R U P B 1
C22B_1 C -0.4504(8) 0.123(3) -0.9679(5) 0.090(6) Uani 0.500(7) 1 d G U P B 1
H22B_1 H -0.501747 0.192551 -0.986325 0.108 Uiso 0.500(7) 1 calc R U P B 1
C8B_1 C -0.3665(9) 0.219(3) -0.9863(5) 0.088(5) Uani 0.500(7) 1 d G U P B 1
H8B_1 H -0.361846 0.353345 -1.016936 0.106 Uiso 0.500(7) 1 calc R U P B 1
C6B_1 C -0.2898(8) 0.116(3) -0.9588(5) 0.065(4) Uani 0.500(7) 1 d DG U P B 1
C10B_1 C -0.2091(12) 0.219(4) -0.9787(8) 0.060(4) Uani 0.500(7) 1 d D U P B 1
H10B_1 H -0.206531 0.361651 -1.007914 0.072 Uiso 0.500(7) 1 calc R U P B 1
C12B_1 C -0.1367(11) -0.091(4) -0.9072(7) 0.057(4) Uani 0.500(7) 1 d D U P B 1
C17B_1 C -0.0656(13) -0.399(5) -0.8365(10) 0.058(5) Uani 0.500(7) 1 d D U P B 1
H17B_1 H -0.013449 -0.466863 -0.818786 0.070 Uiso 0.500(7) 1 calc R U P B 1
C24B_1 C -0.6787(17) -0.988(9) -0.5767(13) 0.045(6) Uani 0.498(7) 1 d . U P A 1
H24B_1 H -0.623852 -0.896448 -0.583614 0.054 Uiso 0.498(7) 1 calc R U P A 1
C26B_1 C -0.750(3) -0.698(8) -0.6514(11) 0.034(4) Uani 0.498(7) 1 d . U P A 1
C29B_1 C -0.0572(11) -0.200(4) -0.8816(6) 0.057(4) Uani 0.500(7) 1 d D U P B 1
H29B_1 H -0.001183 -0.140762 -0.894907 0.068 Uiso 0.500(7) 1 calc R U P B 1
C30B_1 C -0.1312(13) 0.105(4) -0.9543(7) 0.067(4) Uani 0.500(7) 1 d D U P B 1
H30B_1 H -0.075563 0.157983 -0.969185 0.080 Uiso 0.500(7) 1 calc R U P B 1
C31B_1 C -0.3073(9) -1.301(4) -0.6352(7) 0.092(6) Uani 0.500(7) 1 d G U P B 1
H31B_1 H -0.254890 -1.371283 -0.618174 0.110 Uiso 0.500(7) 1 calc R U P B 1
C27B_1 C -0.3030(7) -1.103(4) -0.6815(6) 0.078(5) Uani 0.500(7) 1 d G U P B 1
H27B_1 H -0.247638 -1.040297 -0.695373 0.094 Uiso 0.500(7) 1 calc R U P B 1
C19B_1 C -0.3813(9) -0.999(3) -0.7069(5) 0.065(4) Uani 0.500(7) 1 d G U P B 1
C28B_1 C -0.4640(7) -1.093(4) -0.6861(6) 0.082(5) Uani 0.500(7) 1 d G U P B 1
H28B_1 H -0.516448 -1.022877 -0.703181 0.098 Uiso 0.500(7) 1 calc R U P B 1
O2B_1 C -0.4684(8) -1.291(4) -0.6399(7) 0.104(7) Uani 0.500(7) 1 d G U P B 1
HC_1 H -0.523701 -1.353862 -0.625982 0.125 Uiso 0.500(7) 1 calc R U P B 1
C20B_1 C -0.3900(11) -1.395(3) -0.6144(6) 0.092(6) Uani 0.500(7) 1 d G U P B 1
H20B_1 H -0.392923 -1.528068 -0.583478 0.110 Uiso 0.500(7) 1 calc R U P B 1
C37B_1 C -0.7592(13) -0.068(7) -0.7923(13) 0.038(5) Uani 0.498(7) 1 d G U P A 1
C36B_1 C -0.6789(12) 0.047(7) -0.8129(14) 0.049(7) Uani 0.498(7) 1 d DG U P A 1
H36B_1 H -0.624964 -0.012077 -0.796307 0.059 Uiso 0.498(7) 1 calc R U P A 1
C35B_1 C -0.6792(13) 0.251(6) -0.8583(14) 0.049(6) Uani 0.498(7) 1 d G U P A 1
H35B_1 H -0.625484 0.328525 -0.872045 0.058 Uiso 0.498(7) 1 calc R U P A 1
C34B_1 C -0.7598(16) 0.340(7) -0.8830(13) 0.049(6) Uani 0.498(7) 1 d G U P A 1
H34B_1 H -0.760030 0.476303 -0.913394 0.058 Uiso 0.498(7) 1 calc R U P A 1
C33B_1 C -0.8401(13) 0.224(8) -0.8624(13) 0.051(6) Uani 0.498(7) 1 d G U P A 1
H33B_1 H -0.894058 0.283482 -0.879006 0.061 Uiso 0.498(7) 1 calc R U P A 1
C32B_1 C -0.8398(12) 0.020(8) -0.8171(13) 0.039(5) Uani 0.498(7) 1 d DG U P A 1
H32B_1 H -0.893540 -0.057121 -0.803268 0.047 Uiso 0.498(7) 1 calc R U P A 1
C38B_1 C -0.6822(19) -1.207(9) -0.5311(13) 0.052(5) Uani 0.498(7) 1 d . U P A 1
H38B_1 H -0.630595 -1.286314 -0.514552 0.063 Uiso 0.498(7) 1 calc R U P A 1
N3B_1 C -0.831(3) -0.587(8) -0.6857(13) 0.039(4) Uani 0.498(7) 1 d . U P A 1
N4B_1 C -0.752(3) -0.902(12) -0.6119(17) 0.041(5) Uani 0.54(2) 1 d . U P A 1
O1B_2 O -0.8277(17) -0.589(6) -0.6702(8) 0.055(5) Uani 0.502(7) 1 d . U P A 2
O2B_2 O -0.0291(9) -0.458(5) -0.8284(8) 0.075(5) Uani 0.500(7) 1 d D U P B 2
N1B_2 N -0.7410(18) -0.307(9) -0.7472(17) 0.039(5) Uani 0.502(7) 1 d D U P A 2
H1B_2 H -0.790737 -0.386051 -0.736318 0.046 Uiso 0.502(7) 1 calc R U P A 2
N2B_2 N -0.6686(8) -0.387(3) -0.7235(5) 0.048(3) Uani 0.502(7) 1 d . U P A 2
N3B_2 N -0.1898(10) -0.686(3) -0.7744(6) 0.061(3) Uani 0.500(7) 1 d . U P B 2
N4B_2 N -0.1167(10) -0.809(4) -0.7549(7) 0.072(4) Uani 0.500(7) 1 d . U P B 2
H4BA_2 H -0.066648 -0.771630 -0.771817 0.086 Uiso 0.500(7) 1 calc R U P B 2
C1B_2 C -0.750(3) -0.693(9) -0.6637(13) 0.042(6) Uani 0.502(7) 1 d . U P A 2
C2B_2 C -0.666(2) -0.582(9) -0.6851(15) 0.042(4) Uani 0.502(7) 1 d . U P A 2
C3B_2 C -0.5815(9) -0.682(4) -0.6580(6) 0.050(3) Uani 0.502(7) 1 d . U P A 2
C4B_2 C -0.5028(10) -0.593(5) -0.6817(7) 0.064(4) Uani 0.502(7) 1 d . U P A 2
H4B_2 H -0.504898 -0.462127 -0.712907 0.076 Uiso 0.502(7) 1 calc R U P A 2
C5B_2 C -0.4233(11) -0.681(5) -0.6631(7) 0.066(4) Uani 0.502(7) 1 d . U P A 2
H5B_2 H -0.371412 -0.609318 -0.680453 0.079 Uiso 0.502(7) 1 calc R U P A 2
C6B_2 C -0.4187(13) -0.868(5) -0.6204(8) 0.071(4) Uani 0.502(7) 1 d . U P A 2
H6B_2 H -0.362419 -0.925985 -0.607215 0.085 Uiso 0.502(7) 1 calc R U P A 2
C7B_2 C -0.4929(12) -0.986(4) -0.5937(8) 0.063(4) Uani 0.502(7) 1 d . U P A 2
C8B_2 C -0.4954(12) -1.204(4) -0.5470(8) 0.068(4) Uani 0.502(7) 1 d . U P A 2
H8B_2 H -0.440543 -1.280484 -0.534944 0.082 Uiso 0.502(7) 1 calc R U P A 2
C9B_2 C -0.5667(13) -1.304(5) -0.5199(8) 0.073(4) Uani 0.502(7) 1 d . U P A 2
H9B_2 H -0.561995 -1.432867 -0.488348 0.087 Uiso 0.502(7) 1 calc R U P A 2
C10B_2 C -0.6582(17) -1.200(9) -0.5427(14) 0.052(5) Uani 0.502(7) 1 d . U P A 2
C11B_2 C -0.7327(18) -1.300(8) -0.5136(15) 0.051(5) Uani 0.46(2) 1 d . U P A 2
H11B_2 H -0.727220 -1.427924 -0.482010 0.061 Uiso 0.46(2) 1 calc R U P A 2
C12B_2 C -0.8169(15) -1.205(5) -0.5326(10) 0.048(4) Uani 0.502(7) 1 d . U P A 2
H12B_2 H -0.868843 -1.274372 -0.514935 0.057 Uiso 0.502(7) 1 calc R U P A 2
C13B_2 C -0.8214(12) -1.003(4) -0.5785(8) 0.042(4) Uani 0.502(7) 1 d . U P A 2
H13B_2 H -0.876895 -0.945503 -0.592927 0.051 Uiso 0.502(7) 1 calc R U P A 2
C14B_2 C -0.748(3) -0.893(11) -0.6015(18) 0.035(5) Uani 0.502(7) 1 d . U P A 2
C15B_2 C -0.6598(18) -1.009(8) -0.5885(13) 0.042(4) Uani 0.502(7) 1 d . U P A 2
C16B_2 C -0.5814(9) -0.889(3) -0.6130(6) 0.042(3) Uani 0.502(7) 1 d . U P A 2
C17B_2 C -0.7408(17) -0.094(9) -0.7905(15) 0.042(5) Uani 0.502(7) 1 d . U P A 2
C18B_2 C -0.8187(17) 0.026(9) -0.8116(16) 0.049(5) Uani 0.502(7) 1 d D U P A 2
H18B_2 H -0.872577 -0.026205 -0.794219 0.059 Uiso 0.502(7) 1 calc R U P A 2
C19B_2 C -0.8201(16) 0.221(8) -0.8574(14) 0.050(5) Uani 0.502(7) 1 d . U P A 2
H19B_2 H -0.873613 0.304297 -0.870244 0.060 Uiso 0.502(7) 1 calc R U P A 2
C20B_2 C -0.7388(19) 0.292(7) -0.8843(15) 0.051(6) Uani 0.502(7) 1 d . U P A 2
H20B_2 H -0.737685 0.407601 -0.917815 0.061 Uiso 0.502(7) 1 calc R U P A 2
C21B_2 C -0.6644(17) 0.193(6) -0.8615(15) 0.041(5) Uani 0.502(7) 1 d . U P A 2
H21B_2 H -0.610173 0.254780 -0.877261 0.049 Uiso 0.502(7) 1 calc R U P A 2
C22B_2 C -0.6634(15) 0.003(7) -0.8158(14) 0.040(4) Uani 0.502(7) 1 d D U P A 2
H22B_2 H -0.608692 -0.062650 -0.801296 0.048 Uiso 0.502(7) 1 calc R U P A 2
C23B_2 C -0.1130(7) -0.382(3) -0.8482(5) 0.079(5) Uani 0.500(7) 1 d DG U P B 2
C24B_2 C -0.1901(8) -0.486(3) -0.8212(5) 0.063(4) Uani 0.500(7) 1 d G U P B 2
C25B_2 C -0.2737(7) -0.390(3) -0.8400(5) 0.053(4) Uani 0.500(7) 1 d DG U P B 2
C38B_2 C -0.2802(6) -0.190(3) -0.8859(5) 0.058(4) Uani 0.500(7) 1 d DG U P B 2
C37B_2 C -0.2030(6) -0.086(2) -0.9129(4) 0.066(4) Uani 0.500(7) 1 d G U P B 2
C36B_2 C -0.1194(6) -0.182(2) -0.8941(4) 0.076(5) Uani 0.500(7) 1 d G U P B 2
C35B_2 C -0.0423(6) -0.078(3) -0.9211(5) 0.084(5) Uani 0.500(7) 1 d G U P B 2
H35B_2 H 0.013635 -0.141963 -0.908500 0.101 Uiso 0.500(7) 1 calc R U P B 2
C34B_2 C -0.0488(8) 0.122(3) -0.9670(5) 0.084(5) Uani 0.500(7) 1 d G U P B 2
H34B_2 H 0.002836 0.191848 -0.985062 0.100 Uiso 0.500(7) 1 calc R U P B 2
C33B_2 C -0.1324(9) 0.218(3) -0.9858(5) 0.086(5) Uani 0.500(7) 1 d G U P B 2
H33B_2 H -0.136695 0.352184 -1.016498 0.103 Uiso 0.500(7) 1 calc R U P B 2
C32B_2 C -0.2095(8) 0.114(3) -0.9588(5) 0.069(4) Uani 0.500(7) 1 d DG U P B 2
C26B_2 C -0.3511(10) -0.513(5) -0.8150(8) 0.057(4) Uani 0.500(7) 1 d D U P B 2
H26B_2 H -0.347601 -0.654636 -0.785599 0.068 Uiso 0.500(7) 1 calc R U P B 2
C27B_2 C -0.4360(14) -0.411(6) -0.8368(11) 0.060(5) Uani 0.500(7) 1 d D U P B 2
H27B_2 H -0.488302 -0.485259 -0.820457 0.072 Uiso 0.500(7) 1 calc R U P B 2
C28B_2 C -0.4423(12) -0.203(4) -0.8819(7) 0.061(4) Uani 0.500(7) 1 d D U P B 2
H28B_2 H -0.498038 -0.141550 -0.895407 0.073 Uiso 0.500(7) 1 calc R U P B 2
C29B_2 C -0.3624(11) -0.088(4) -0.9069(7) 0.059(4) Uani 0.500(7) 1 d D U P B 2
C30B_2 C -0.3675(13) 0.107(4) -0.9537(7) 0.065(4) Uani 0.500(7) 1 d D U P B 2
H30B_2 H -0.422916 0.162092 -0.968629 0.078 Uiso 0.500(7) 1 calc R U P B 2
C31B_2 C -0.2894(12) 0.219(4) -0.9779(8) 0.060(4) Uani 0.500(7) 1 d D U P B 2
H31B_2 H -0.291855 0.362873 -1.006788 0.071 Uiso 0.500(7) 1 calc R U P B 2
C44B_2 C -0.1969(7) -1.105(3) -0.6815(6) 0.074(5) Uani 0.500(7) 1 d G U P B 2
H44B_2 H -0.252100 -1.042105 -0.695758 0.089 Uiso 0.500(7) 1 calc R U P B 2
C43B_2 C -0.1930(9) -1.303(4) -0.6353(6) 0.088(5) Uani 0.500(7) 1 d G U P B 2
H43B_2 H -0.245651 -1.373058 -0.618522 0.105 Uiso 0.500(7) 1 calc R U P B 2
C42B_2 C -0.1106(10) -1.396(3) -0.6140(6) 0.093(6) Uani 0.500(7) 1 d G U P B 2
H42B_2 H -0.107982 -1.529114 -0.583070 0.112 Uiso 0.500(7) 1 calc R U P B 2
C41B_2 C -0.0319(8) -1.292(4) -0.6391(7) 0.101(7) Uani 0.500(7) 1 d G U P B 2
H41B_2 H 0.023238 -1.354220 -0.624853 0.121 Uiso 0.500(7) 1 calc R U P B 2
C40B_2 C -0.0358(7) -1.093(4) -0.6853(7) 0.085(6) Uani 0.500(7) 1 d G U P B 2
H40B_2 H 0.016791 -1.023268 -0.702089 0.102 Uiso 0.500(7) 1 calc R U P B 2
C39B_2 C -0.1183(9) -1.000(3) -0.7066(5) 0.070(4) Uani 0.500(7) 1 d G U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C18B_1 C26B_1 1.30(4) . ?
C21B_1 C9B_1 1.371(15) . ?
C5B_1 C11B_1 1.33(2) . ?
C5B_1 C44B_1 1.394(17) . ?
C11B_1 HB_1 0.8600 . ?
C11B_1 C19B_1 1.407(17) . ?
C23B_1 C25B_1 1.27(3) . ?
C23B_1 N3B_1 1.26(4) . ?
C25B_1 H_1 0.8600 . ?
C25B_1 C37B_1 1.45(4) . ?
C1B_1 H1B_1 0.9300 . ?
C1B_1 O1B_1 1.42(3) . ?
C1B_1 C38B_1 1.39(4) . ?
C2B_1 H2B_1 0.9300 . ?
C2B_1 C14B_1 1.3900 . ?
C2B_1 C13B_1 1.3900 . ?
C14B_1 H14B_1 0.9300 . ?
C14B_1 O1B_1 1.3900 . ?
O1B_1 N2B_1 1.3900 . ?
N2B_1 C3B_1 1.3900 . ?
N2B_1 N4B_1 1.53(5) . ?
C3B_1 C13B_1 1.3900 . ?
C3B_1 C4B_1 1.3900 . ?
C13B_1 C15B_1 1.3900 . ?
C15B_1 H15B_1 0.9300 . ?
C15B_1 N1B_1 1.3900 . ?
N1B_1 HA_1 0.9300 . ?
N1B_1 C16B_1 1.3900 . ?
C16B_1 H16B_1 0.9300 . ?
C16B_1 C4B_1 1.3900 . ?
C4B_1 N3B_1 1.49(4) . ?
C7B_1 H7B_1 0.9300 . ?
C7B_1 C43B_1 1.404(14) . ?
C7B_1 C17B_1 1.41(2) . ?
C9B_1 C44B_1 1.3900 . ?
C9B_1 C40B_1 1.3900 . ?
C44B_1 C43B_1 1.3900 . ?
C43B_1 C42B_1 1.3900 . ?
C42B_1 C41B_1 1.3900 . ?
C42B_1 C12B_1 1.410(14) . ?
C41B_1 C40B_1 1.3900 . ?
C41B_1 C6B_1 1.3900 . ?
C40B_1 C39B_1 1.3900 . ?
C39B_1 H39B_1 0.9300 . ?
C39B_1 C22B_1 1.3900 . ?
C22B_1 H22B_1 0.9300 . ?
C22B_1 C8B_1 1.3900 . ?
C8B_1 H8B_1 0.9300 . ?
C8B_1 C6B_1 1.3900 . ?
C6B_1 C10B_1 1.369(18) . ?
C10B_1 H10B_1 0.9300 . ?
C10B_1 C30B_1 1.39(2) . ?
C12B_1 C29B_1 1.414(18) . ?
C12B_1 C30B_1 1.397(19) . ?
C17B_1 H17B_1 0.9300 . ?
C17B_1 C29B_1 1.37(2) . ?
C24B_1 H24B_1 0.9300 . ?
C24B_1 C38B_1 1.44(4) . ?
C24B_1 N4B_1 1.41(5) . ?
C26B_1 N3B_1 1.52(6) . ?
C26B_1 N4B_1 1.29(6) . ?
C29B_1 H29B_1 0.9300 . ?
C30B_1 H30B_1 0.9300 . ?
C31B_1 H31B_1 0.9300 . ?
C31B_1 C27B_1 1.3900 . ?
C31B_1 C20B_1 1.3900 . ?
C27B_1 H27B_1 0.9300 . ?
C27B_1 C19B_1 1.3900 . ?
C19B_1 C28B_1 1.3900 . ?
C28B_1 H28B_1 0.9300 . ?
C28B_1 O2B_1 1.3900 . ?
O2B_1 HC_1 0.9300 . ?
O2B_1 C20B_1 1.3900 . ?
C20B_1 H20B_1 0.9300 . ?
C37B_1 C36B_1 1.3900 . ?
C37B_1 C32B_1 1.3900 . ?
C36B_1 H36B_1 0.9300 . ?
C36B_1 C35B_1 1.3900 . ?
C35B_1 H35B_1 0.9300 . ?
C35B_1 C34B_1 1.3900 . ?
C34B_1 H34B_1 0.9300 . ?
C34B_1 C33B_1 1.3900 . ?
C33B_1 H33B_1 0.9300 . ?
C33B_1 C32B_1 1.3900 . ?
C32B_1 H32B_1 0.9300 . ?
C38B_1 H38B_1 0.9300 . ?
O1B_2 C1B_2 1.26(5) . ?
O2B_2 C23B_2 1.376(14) . ?
N1B_2 H1B_2 0.8600 . ?
N1B_2 N2B_2 1.26(3) . ?
N1B_2 C17B_2 1.38(4) . ?
N2B_2 C2B_2 1.25(4) . ?
N3B_2 N4B_2 1.301(19) . ?
N3B_2 C24B_2 1.405(17) . ?
N4B_2 H4BA_2 0.8600 . ?
N4B_2 C39B_2 1.405(18) . ?
C1B_2 C2B_2 1.44(4) . ?
C1B_2 C14B_2 1.69(5) . ?
C2B_2 C3B_2 1.48(4) . ?
C3B_2 C4B_2 1.36(2) . ?
C3B_2 C16B_2 1.39(2) . ?
C4B_2 H4B_2 0.9300 . ?
C4B_2 C5B_2 1.32(2) . ?
C5B_2 H5B_2 0.9300 . ?
C5B_2 C6B_2 1.30(3) . ?
C6B_2 H6B_2 0.9300 . ?
C6B_2 C7B_2 1.37(3) . ?
C7B_2 C8B_2 1.45(3) . ?
C7B_2 C16B_2 1.461(19) . ?
C8B_2 H8B_2 0.9300 . ?
C8B_2 C9B_2 1.31(3) . ?
C9B_2 H9B_2 0.9300 . ?
C9B_2 C10B_2 1.54(3) . ?
C10B_2 C11B_2 1.37(3) . ?
C10B_2 C15B_2 1.36(4) . ?
C11B_2 H11B_2 0.9300 . ?
C11B_2 C12B_2 1.40(3) . ?
C12B_2 H12B_2 0.9300 . ?
C12B_2 C13B_2 1.39(2) . ?
C13B_2 H13B_2 0.9300 . ?
C13B_2 C14B_2 1.31(5) . ?
C14B_2 C15B_2 1.45(5) . ?
C15B_2 C16B_2 1.41(3) . ?
C17B_2 C18B_2 1.37(2) . ?
C17B_2 C22B_2 1.37(2) . ?
C18B_2 H18B_2 0.9300 . ?
C18B_2 C19B_2 1.37(2) . ?
C19B_2 H19B_2 0.9300 . ?
C19B_2 C20B_2 1.40(2) . ?
C20B_2 H20B_2 0.9300 . ?
C20B_2 C21B_2 1.31(2) . ?
C21B_2 H21B_2 0.9300 . ?
C21B_2 C22B_2 1.35(2) . ?
C22B_2 H22B_2 0.9300 . ?
C23B_2 C24B_2 1.3900 . ?
C23B_2 C36B_2 1.3900 . ?
C24B_2 C25B_2 1.3900 . ?
C25B_2 C38B_2 1.3900 . ?
C25B_2 C26B_2 1.406(14) . ?
C38B_2 C37B_2 1.3900 . ?
C38B_2 C29B_2 1.396(15) . ?
C37B_2 C36B_2 1.3900 . ?
C37B_2 C32B_2 1.3900 . ?
C36B_2 C35B_2 1.3900 . ?
C35B_2 H35B_2 0.9300 . ?
C35B_2 C34B_2 1.3900 . ?
C34B_2 H34B_2 0.9300 . ?
C34B_2 C33B_2 1.3900 . ?
C33B_2 H33B_2 0.9300 . ?
C33B_2 C32B_2 1.3900 . ?
C32B_2 C31B_2 1.355(18) . ?
C26B_2 H26B_2 0.9300 . ?
C26B_2 C27B_2 1.44(2) . ?
C27B_2 H27B_2 0.9300 . ?
C27B_2 C28B_2 1.40(2) . ?
C28B_2 H28B_2 0.9300 . ?
C28B_2 C29B_2 1.421(19) . ?
C29B_2 C30B_2 1.392(19) . ?
C30B_2 H30B_2 0.9300 . ?
C30B_2 C31B_2 1.39(2) . ?
C31B_2 H31B_2 0.9300 . ?
C44B_2 H44B_2 0.9300 . ?
C44B_2 C43B_2 1.3900 . ?
C44B_2 C39B_2 1.3900 . ?
C43B_2 H43B_2 0.9300 . ?
C43B_2 C42B_2 1.3900 . ?
C42B_2 H42B_2 0.9300 . ?
C42B_2 C41B_2 1.3900 . ?
C41B_2 H41B_2 0.9300 . ?
C41B_2 C40B_2 1.3900 . ?
C40B_2 H40B_2 0.9300 . ?
C40B_2 C39B_2 1.3900 . ?

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
C11B_1 C5B_1 C44B_1 121.3(13) . . ?
C5B_1 C11B_1 HB_1 120.4 . . ?
C5B_1 C11B_1 C19B_1 119.2(14) . . ?
C19B_1 C11B_1 HB_1 120.4 . . ?
N3B_1 C23B_1 C25B_1 123(3) . . ?
C23B_1 C25B_1 H_1 119.1 . . ?
C23B_1 C25B_1 C37B_1 122(2) . . ?
C37B_1 C25B_1 H_1 119.1 . . ?
O1B_1 C1B_1 H1B_1 118.5 . . ?
C38B_1 C1B_1 H1B_1 118.5 . . ?
C38B_1 C1B_1 O1B_1 123(2) . . ?
C14B_1 C2B_1 H2B_1 120.0 . . ?
C14B_1 C2B_1 C13B_1 120.0 . . ?
C13B_1 C2B_1 H2B_1 120.0 . . ?
C2B_1 C14B_1 H14B_1 120.0 . . ?
C2B_1 C14B_1 O1B_1 120.0 . . ?
O1B_1 C14B_1 H14B_1 120.0 . . ?
C14B_1 O1B_1 C1B_1 119.6(12) . . ?
N2B_1 O1B_1 C1B_1 120.3(12) . . ?
N2B_1 O1B_1 C14B_1 120.0 . . ?
O1B_1 N2B_1 N4B_1 120.0(15) . . ?
C3B_1 N2B_1 O1B_1 120.0 . . ?
C3B_1 N2B_1 N4B_1 119.8(15) . . ?
N2B_1 C3B_1 C13B_1 120.0 . . ?
N2B_1 C3B_1 C4B_1 120.0 . . ?
C13B_1 C3B_1 C4B_1 120.0 . . ?
C3B_1 C13B_1 C2B_1 120.0 . . ?
C15B_1 C13B_1 C2B_1 120.0 . . ?
C15B_1 C13B_1 C3B_1 120.0 . . ?
C13B_1 C15B_1 H15B_1 120.0 . . ?
C13B_1 C15B_1 N1B_1 120.0 . . ?
N1B_1 C15B_1 H15B_1 120.0 . . ?
C15B_1 N1B_1 HA_1 120.0 . . ?
C15B_1 N1B_1 C16B_1 120.0 . . ?
C16B_1 N1B_1 HA_1 120.0 . . ?
N1B_1 C16B_1 H16B_1 120.0 . . ?
C4B_1 C16B_1 N1B_1 120.0 . . ?
C4B_1 C16B_1 H16B_1 120.0 . . ?
C3B_1 C4B_1 N3B_1 123.8(14) . . ?
C16B_1 C4B_1 C3B_1 120.0 . . ?
C16B_1 C4B_1 N3B_1 116.0(14) . . ?
C43B_1 C7B_1 H7B_1 121.1 . . ?
C43B_1 C7B_1 C17B_1 117.7(15) . . ?
C17B_1 C7B_1 H7B_1 121.1 . . ?
C21B_1 C9B_1 C44B_1 120.3(9) . . ?
C9B_1 C44B_1 C5B_1 125.0(9) . . ?
C9B_1 C44B_1 C43B_1 120.0 . . ?
C43B_1 C44B_1 C5B_1 115.0(9) . . ?
C44B_1 C43B_1 C7B_1 120.9(9) . . ?
C42B_1 C43B_1 C7B_1 118.9(9) . . ?
C42B_1 C43B_1 C44B_1 120.0 . . ?
C43B_1 C42B_1 C41B_1 120.0 . . ?
C43B_1 C42B_1 C12B_1 122.4(9) . . ?
C41B_1 C42B_1 C12B_1 117.5(9) . . ?
C42B_1 C41B_1 C40B_1 120.0 . . ?
C42B_1 C41B_1 C6B_1 120.0 . . ?
C40B_1 C41B_1 C6B_1 120.0 . . ?
C41B_1 C40B_1 C9B_1 120.0 . . ?
C39B_1 C40B_1 C9B_1 120.0 . . ?
C39B_1 C40B_1 C41B_1 120.0 . . ?
C40B_1 C39B_1 H39B_1 120.0 . . ?
C40B_1 C39B_1 C22B_1 120.0 . . ?
C22B_1 C39B_1 H39B_1 120.0 . . ?
C39B_1 C22B_1 H22B_1 120.0 . . ?
C8B_1 C22B_1 C39B_1 120.0 . . ?
C8B_1 C22B_1 H22B_1 120.0 . . ?
C22B_1 C8B_1 H8B_1 120.0 . . ?
C22B_1 C8B_1 C6B_1 120.0 . . ?
C6B_1 C8B_1 H8B_1 120.0 . . ?
C8B_1 C6B_1 C41B_1 120.0 . . ?
C10B_1 C6B_1 C41B_1 122.7(9) . . ?
C10B_1 C6B_1 C8B_1 117.3(9) . . ?
C6B_1 C10B_1 H10B_1 120.8 . . ?
C6B_1 C10B_1 C30B_1 118.4(15) . . ?
C30B_1 C10B_1 H10B_1 120.8 . . ?
C42B_1 C12B_1 C29B_1 119.0(13) . . ?
C30B_1 C12B_1 C42B_1 121.5(15) . . ?
C30B_1 C12B_1 C29B_1 119.5(15) . . ?
C7B_1 C17B_1 H17B_1 117.9 . . ?
C29B_1 C17B_1 C7B_1 124.1(18) . . ?
C29B_1 C17B_1 H17B_1 117.9 . . ?
C38B_1 C24B_1 H24B_1 117.3 . . ?
N4B_1 C24B_1 H24B_1 117.3 . . ?
N4B_1 C24B_1 C38B_1 125(3) . . ?
C18B_1 C26B_1 N3B_1 113(3) . . ?
N4B_1 C26B_1 C18B_1 121(4) . . ?
N4B_1 C26B_1 N3B_1 126(4) . . ?
C12B_1 C29B_1 H29B_1 121.2 . . ?
C17B_1 C29B_1 C12B_1 117.7(16) . . ?
C17B_1 C29B_1 H29B_1 121.2 . . ?
C10B_1 C30B_1 C12B_1 119.8(17) . . ?
C10B_1 C30B_1 H30B_1 120.1 . . ?
C12B_1 C30B_1 H30B_1 120.1 . . ?
C27B_1 C31B_1 H31B_1 120.0 . . ?
C27B_1 C31B_1 C20B_1 120.0 . . ?
C20B_1 C31B_1 H31B_1 120.0 . . ?
C31B_1 C27B_1 H27B_1 120.0 . . ?
C19B_1 C27B_1 C31B_1 120.0 . . ?
C19B_1 C27B_1 H27B_1 120.0 . . ?
C27B_1 C19B_1 C11B_1 125.0(10) . . ?
C27B_1 C19B_1 C28B_1 120.0 . . ?
C28B_1 C19B_1 C11B_1 115.0(10) . . ?
C19B_1 C28B_1 H28B_1 120.0 . . ?
O2B_1 C28B_1 C19B_1 120.0 . . ?
O2B_1 C28B_1 H28B_1 120.0 . . ?
C28B_1 O2B_1 HC_1 120.0 . . ?
C28B_1 O2B_1 C20B_1 120.0 . . ?
C20B_1 O2B_1 HC_1 120.0 . . ?
C31B_1 C20B_1 H20B_1 120.0 . . ?
O2B_1 C20B_1 C31B_1 120.0 . . ?
O2B_1 C20B_1 H20B_1 120.0 . . ?
C36B_1 C37B_1 C25B_1 119.8(9) . . ?
C36B_1 C37B_1 C32B_1 120.0 . . ?
C32B_1 C37B_1 C25B_1 120.2(9) . . ?
C37B_1 C36B_1 H36B_1 120.0 . . ?
C37B_1 C36B_1 C35B_1 120.0 . . ?
C35B_1 C36B_1 H36B_1 120.0 . . ?
C36B_1 C35B_1 H35B_1 120.0 . . ?
C34B_1 C35B_1 C36B_1 120.00(5) . . ?
C34B_1 C35B_1 H35B_1 120.0 . . ?
C35B_1 C34B_1 H34B_1 120.0 . . ?
C35B_1 C34B_1 C33B_1 120.0 . . ?
C33B_1 C34B_1 H34B_1 120.0 . . ?
C34B_1 C33B_1 H33B_1 120.0 . . ?
C34B_1 C33B_1 C32B_1 120.0 . . ?
C32B_1 C33B_1 H33B_1 120.0 . . ?
C37B_1 C32B_1 H32B_1 120.0 . . ?
C33B_1 C32B_1 C37B_1 120.00(5) . . ?
C33B_1 C32B_1 H32B_1 120.0 . . ?
C1B_1 C38B_1 C24B_1 116(2) . . ?
C1B_1 C38B_1 H38B_1 122.0 . . ?
C24B_1 C38B_1 H38B_1 122.0 . . ?
C23B_1 N3B_1 C4B_1 121(3) . . ?
C23B_1 N3B_1 C26B_1 126(3) . . ?
C4B_1 N3B_1 C26B_1 111(2) . . ?
C24B_1 N4B_1 N2B_1 113(3) . . ?
C26B_1 N4B_1 N2B_1 118(4) . . ?
C26B_1 N4B_1 C24B_1 126(4) . . ?
N2B_2 N1B_2 H1B_2 119.8 . . ?
N2B_2 N1B_2 C17B_2 120(2) . . ?
C17B_2 N1B_2 H1B_2 119.8 . . ?
C2B_2 N2B_2 N1B_2 122(3) . . ?
N4B_2 N3B_2 C24B_2 122.5(14) . . ?
N3B_2 N4B_2 H4BA_2 119.4 . . ?
N3B_2 N4B_2 C39B_2 121.1(14) . . ?
C39B_2 N4B_2 H4BA_2 119.4 . . ?
O1B_2 C1B_2 C2B_2 129(3) . . ?
O1B_2 C1B_2 C14B_2 108(3) . . ?
C2B_2 C1B_2 C14B_2 117(3) . . ?
N2B_2 C2B_2 C1B_2 117(3) . . ?
N2B_2 C2B_2 C3B_2 123(3) . . ?
C1B_2 C2B_2 C3B_2 120(3) . . ?
C4B_2 C3B_2 C2B_2 118.8(18) . . ?
C4B_2 C3B_2 C16B_2 119.7(14) . . ?
C16B_2 C3B_2 C2B_2 121.2(17) . . ?
C3B_2 C4B_2 H4B_2 118.0 . . ?
C5B_2 C4B_2 C3B_2 124.1(19) . . ?
C5B_2 C4B_2 H4B_2 118.0 . . ?
C4B_2 C5B_2 H5B_2 120.4 . . ?
C6B_2 C5B_2 C4B_2 119.2(19) . . ?
C6B_2 C5B_2 H5B_2 120.4 . . ?
C5B_2 C6B_2 H6B_2 118.4 . . ?
C5B_2 C6B_2 C7B_2 123.1(18) . . ?
C7B_2 C6B_2 H6B_2 118.4 . . ?
C6B_2 C7B_2 C8B_2 127.6(16) . . ?
C6B_2 C7B_2 C16B_2 118.6(17) . . ?
C8B_2 C7B_2 C16B_2 113.8(17) . . ?
C7B_2 C8B_2 H8B_2 116.5 . . ?
C9B_2 C8B_2 C7B_2 127.0(17) . . ?
C9B_2 C8B_2 H8B_2 116.5 . . ?
C8B_2 C9B_2 H9B_2 121.5 . . ?
C8B_2 C9B_2 C10B_2 117.0(19) . . ?
C10B_2 C9B_2 H9B_2 121.5 . . ?
C11B_2 C10B_2 C9B_2 117(2) . . ?
C15B_2 C10B_2 C9B_2 118(2) . . ?
C15B_2 C10B_2 C11B_2 125(2) . . ?
C10B_2 C11B_2 H11B_2 120.8 . . ?
C10B_2 C11B_2 C12B_2 118(2) . . ?
C12B_2 C11B_2 H11B_2 120.8 . . ?
C11B_2 C12B_2 H12B_2 120.7 . . ?
C13B_2 C12B_2 C11B_2 118.6(19) . . ?
C13B_2 C12B_2 H12B_2 120.7 . . ?
C12B_2 C13B_2 H13B_2 119.7 . . ?
C14B_2 C13B_2 C12B_2 121(2) . . ?
C14B_2 C13B_2 H13B_2 119.7 . . ?
C13B_2 C14B_2 C1B_2 122(4) . . ?
C13B_2 C14B_2 C15B_2 123(3) . . ?
C15B_2 C14B_2 C1B_2 113(4) . . ?
C10B_2 C15B_2 C14B_2 114(3) . . ?
C10B_2 C15B_2 C16B_2 123(2) . . ?
C16B_2 C15B_2 C14B_2 122(3) . . ?
C3B_2 C16B_2 C7B_2 115.3(15) . . ?
C3B_2 C16B_2 C15B_2 123.6(17) . . ?
C15B_2 C16B_2 C7B_2 121.1(19) . . ?
C18B_2 C17B_2 N1B_2 121.8(17) . . ?
C22B_2 C17B_2 N1B_2 122.0(17) . . ?
C22B_2 C17B_2 C18B_2 116.1(16) . . ?
C17B_2 C18B_2 H18B_2 118.7 . . ?
C19B_2 C18B_2 C17B_2 122.6(19) . . ?
C19B_2 C18B_2 H18B_2 118.7 . . ?
C18B_2 C19B_2 H19B_2 120.9 . . ?
C18B_2 C19B_2 C20B_2 118.2(19) . . ?
C20B_2 C19B_2 H19B_2 120.9 . . ?
C19B_2 C20B_2 H20B_2 120.6 . . ?
C21B_2 C20B_2 C19B_2 118.8(18) . . ?
C21B_2 C20B_2 H20B_2 120.6 . . ?
C20B_2 C21B_2 H21B_2 118.8 . . ?
C20B_2 C21B_2 C22B_2 122.5(18) . . ?
C22B_2 C21B_2 H21B_2 118.8 . . ?
C17B_2 C22B_2 H22B_2 119.3 . . ?
C21B_2 C22B_2 C17B_2 121.5(17) . . ?
C21B_2 C22B_2 H22B_2 119.3 . . ?
O2B_2 C23B_2 C24B_2 121.4(9) . . ?
C23B_2 C24B_2 N3B_2 123.9(9) . . ?
C25B_2 C24B_2 N3B_2 116.1(9) . . ?
C25B_2 C24B_2 C23B_2 120.0 . . ?
C24B_2 C25B_2 C38B_2 120.0 . . ?
C24B_2 C25B_2 C26B_2 119.2(10) . . ?
C38B_2 C25B_2 C26B_2 120.6(10) . . ?
C25B_2 C38B_2 C29B_2 122.3(9) . . ?
C37B_2 C38B_2 C25B_2 120.0 . . ?
C37B_2 C38B_2 C29B_2 117.7(9) . . ?
C38B_2 C37B_2 C32B_2 120.0 . . ?
C36B_2 C37B_2 C38B_2 120.0 . . ?
C36B_2 C37B_2 C32B_2 120.0 . . ?
C37B_2 C36B_2 C23B_2 120.0 . . ?
C35B_2 C36B_2 C23B_2 120.0 . . ?
C35B_2 C36B_2 C37B_2 120.0 . . ?
C36B_2 C35B_2 H35B_2 120.0 . . ?
C34B_2 C35B_2 C36B_2 120.0 . . ?
C34B_2 C35B_2 H35B_2 120.0 . . ?
C35B_2 C34B_2 H34B_2 120.0 . . ?
C35B_2 C34B_2 C33B_2 120.0 . . ?
C33B_2 C34B_2 H34B_2 120.0 . . ?
C34B_2 C33B_2 H33B_2 120.0 . . ?
C34B_2 C33B_2 C32B_2 120.0 . . ?
C32B_2 C33B_2 H33B_2 120.0 . . ?
C33B_2 C32B_2 C37B_2 120.0 . . ?
C31B_2 C32B_2 C37B_2 122.1(9) . . ?
C31B_2 C32B_2 C33B_2 117.9(9) . . ?
C25B_2 C26B_2 H26B_2 121.5 . . ?
C25B_2 C26B_2 C27B_2 117.1(16) . . ?
C27B_2 C26B_2 H26B_2 121.5 . . ?
C26B_2 C27B_2 H27B_2 118.9 . . ?
C28B_2 C27B_2 C26B_2 122.2(19) . . ?
C28B_2 C27B_2 H27B_2 118.9 . . ?
C27B_2 C28B_2 H28B_2 120.5 . . ?
C27B_2 C28B_2 C29B_2 119.0(17) . . ?
C29B_2 C28B_2 H28B_2 120.5 . . ?
C38B_2 C29B_2 C28B_2 118.7(14) . . ?
C30B_2 C29B_2 C38B_2 121.4(15) . . ?
C30B_2 C29B_2 C28B_2 119.8(15) . . ?
C29B_2 C30B_2 H30B_2 120.2 . . ?
C31B_2 C30B_2 C29B_2 119.6(17) . . ?
C31B_2 C30B_2 H30B_2 120.2 . . ?
C32B_2 C31B_2 C30B_2 119.0(16) . . ?
C32B_2 C31B_2 H31B_2 120.5 . . ?
C30B_2 C31B_2 H31B_2 120.5 . . ?
C43B_2 C44B_2 H44B_2 120.0 . . ?
C43B_2 C44B_2 C39B_2 120.0 . . ?
C39B_2 C44B_2 H44B_2 120.0 . . ?
C44B_2 C43B_2 H43B_2 120.0 . . ?
C42B_2 C43B_2 C44B_2 120.0 . . ?
C42B_2 C43B_2 H43B_2 120.0 . . ?
C43B_2 C42B_2 H42B_2 120.0 . . ?
C43B_2 C42B_2 C41B_2 120.0 . . ?
C41B_2 C42B_2 H42B_2 120.0 . . ?
C42B_2 C41B_2 H41B_2 120.0 . . ?
C42B_2 C41B_2 C40B_2 120.0 . . ?
C40B_2 C41B_2 H41B_2 120.0 . . ?
C41B_2 C40B_2 H40B_2 120.0 . . ?
C39B_2 C40B_2 C41B_2 120.0 . . ?
C39B_2 C40B_2 H40B_2 120.0 . . ?
C44B_2 C39B_2 N4B_2 123.3(10) . . ?
C40B_2 C39B_2 N4B_2 116.6(10) . . ?
C40B_2 C39B_2 C44B_2 120.0 . . ?

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
C18B_1 C26B_1 N3B_1 C23B_1 -8(5) . . . . ?
C18B_1 C26B_1 N3B_1 C4B_1 -174(3) . . . . ?
C18B_1 C26B_1 N4B_1 N2B_1 174(3) . . . . ?
C18B_1 C26B_1 N4B_1 C24B_1 15(8) . . . . ?
C21B_1 C9B_1 C44B_1 C5B_1 4.6(16) . . . . ?
C21B_1 C9B_1 C44B_1 C43B_1 -175.9(18) . . . . ?
C21B_1 C9B_1 C40B_1 C41B_1 175.9(18) . . . . ?
C21B_1 C9B_1 C40B_1 C39B_1 -4.1(18) . . . . ?
C5B_1 C11B_1 C19B_1 C27B_1 -9(2) . . . . ?
C5B_1 C11B_1 C19B_1 C28B_1 174.0(13) . . . . ?
C5B_1 C44B_1 C43B_1 C7B_1 3.9(15) . . . . ?
C5B_1 C44B_1 C43B_1 C42B_1 179.6(11) . . . . ?
C11B_1 C5B_1 C44B_1 C9B_1 3.3(18) . . . . ?
C11B_1 C5B_1 C44B_1 C43B_1 -176.2(12) . . . . ?
C11B_1 C19B_1 C28B_1 O2B_1 177.1(12) . . . . ?
C23B_1 C25B_1 C37B_1 C36B_1 -178(3) . . . . ?
C23B_1 C25B_1 C37B_1 C32B_1 4(5) . . . . ?
C25B_1 C23B_1 N3B_1 C4B_1 171(3) . . . . ?
C25B_1 C23B_1 N3B_1 C26B_1 7(5) . . . . ?
C25B_1 C37B_1 C36B_1 C35B_1 -178(3) . . . . ?
C25B_1 C37B_1 C32B_1 C33B_1 178(3) . . . . ?
C1B_1 O1B_1 N2B_1 C3B_1 -176.2(19) . . . . ?
C1B_1 O1B_1 N2B_1 N4B_1 9(3) . . . . ?
C2B_1 C14B_1 O1B_1 C1B_1 176.3(19) . . . . ?
C2B_1 C14B_1 O1B_1 N2B_1 0.0 . . . . ?
C2B_1 C13B_1 C15B_1 N1B_1 180.0 . . . . ?
C14B_1 C2B_1 C13B_1 C3B_1 0.0 . . . . ?
C14B_1 C2B_1 C13B_1 C15B_1 180.0 . . . . ?
C14B_1 O1B_1 N2B_1 C3B_1 0.0 . . . . ?
C14B_1 O1B_1 N2B_1 N4B_1 -175(2) . . . . ?
O1B_1 C1B_1 C38B_1 C24B_1 7(5) . . . . ?
O1B_1 N2B_1 C3B_1 C13B_1 0.0 . . . . ?
O1B_1 N2B_1 C3B_1 C4B_1 180.0 . . . . ?
O1B_1 N2B_1 N4B_1 C24B_1 -13(5) . . . . ?
O1B_1 N2B_1 N4B_1 C26B_1 -176(3) . . . . ?
N2B_1 C3B_1 C13B_1 C2B_1 0.0 . . . . ?
N2B_1 C3B_1 C13B_1 C15B_1 180.0 . . . . ?
N2B_1 C3B_1 C4B_1 C16B_1 180.0 . . . . ?
N2B_1 C3B_1 C4B_1 N3B_1 6.0(17) . . . . ?
C3B_1 N2B_1 N4B_1 C24B_1 171(3) . . . . ?
C3B_1 N2B_1 N4B_1 C26B_1 9(5) . . . . ?
C3B_1 C13B_1 C15B_1 N1B_1 0.0 . . . . ?
C3B_1 C4B_1 N3B_1 C23B_1 -175.9(18) . . . . ?
C3B_1 C4B_1 N3B_1 C26B_1 -10(3) . . . . ?
C13B_1 C2B_1 C14B_1 O1B_1 0.0 . . . . ?
C13B_1 C3B_1 C4B_1 C16B_1 0.0 . . . . ?
C13B_1 C3B_1 C4B_1 N3B_1 -174.0(17) . . . . ?
C13B_1 C15B_1 N1B_1 C16B_1 0.0 . . . . ?
C15B_1 N1B_1 C16B_1 C4B_1 0.0 . . . . ?
N1B_1 C16B_1 C4B_1 C3B_1 0.0 . . . . ?
N1B_1 C16B_1 C4B_1 N3B_1 174.5(16) . . . . ?
C16B_1 C4B_1 N3B_1 C23B_1 10(3) . . . . ?
C16B_1 C4B_1 N3B_1 C26B_1 176(2) . . . . ?
C4B_1 C3B_1 C13B_1 C2B_1 180.0 . . . . ?
C4B_1 C3B_1 C13B_1 C15B_1 0.0 . . . . ?
C7B_1 C43B_1 C42B_1 C41B_1 175.8(14) . . . . ?
C7B_1 C43B_1 C42B_1 C12B_1 -2.0(15) . . . . ?
C7B_1 C17B_1 C29B_1 C12B_1 2(3) . . . . ?
C9B_1 C44B_1 C43B_1 C7B_1 -175.7(14) . . . . ?
C9B_1 C44B_1 C43B_1 C42B_1 0.0 . . . . ?
C9B_1 C40B_1 C39B_1 C22B_1 180.0 . . . . ?
C44B_1 C5B_1 C11B_1 C19B_1 -176.4(12) . . . . ?
C44B_1 C9B_1 C40B_1 C41B_1 0.0 . . . . ?
C44B_1 C9B_1 C40B_1 C39B_1 180.0 . . . . ?
C44B_1 C43B_1 C42B_1 C41B_1 0.0 . . . . ?
C44B_1 C43B_1 C42B_1 C12B_1 -177.8(13) . . . . ?
C43B_1 C7B_1 C17B_1 C29B_1 -4(4) . . . . ?
C43B_1 C42B_1 C41B_1 C40B_1 0.0 . . . . ?
C43B_1 C42B_1 C41B_1 C6B_1 180.0 . . . . ?
C43B_1 C42B_1 C12B_1 C29B_1 0(2) . . . . ?
C43B_1 C42B_1 C12B_1 C30B_1 178.3(13) . . . . ?
C42B_1 C41B_1 C40B_1 C9B_1 0.0 . . . . ?
C42B_1 C41B_1 C40B_1 C39B_1 180.0 . . . . ?
C42B_1 C41B_1 C6B_1 C8B_1 180.0 . . . . ?
C42B_1 C41B_1 C6B_1 C10B_1 -0.1(14) . . . . ?
C42B_1 C12B_1 C29B_1 C17B_1 0(3) . . . . ?
C42B_1 C12B_1 C30B_1 C10B_1 3(3) . . . . ?
C41B_1 C42B_1 C12B_1 C29B_1 -177.7(12) . . . . ?
C41B_1 C42B_1 C12B_1 C30B_1 0(2) . . . . ?
C41B_1 C40B_1 C39B_1 C22B_1 0.0 . . . . ?
C41B_1 C6B_1 C10B_1 C30B_1 4(2) . . . . ?
C40B_1 C9B_1 C44B_1 C5B_1 -179.5(12) . . . . ?
C40B_1 C9B_1 C44B_1 C43B_1 0.0 . . . . ?
C40B_1 C41B_1 C6B_1 C8B_1 0.0 . . . . ?
C40B_1 C41B_1 C6B_1 C10B_1 179.9(14) . . . . ?
C40B_1 C39B_1 C22B_1 C8B_1 0.0 . . . . ?
C39B_1 C22B_1 C8B_1 C6B_1 0.0 . . . . ?
C22B_1 C8B_1 C6B_1 C41B_1 0.0 . . . . ?
C22B_1 C8B_1 C6B_1 C10B_1 -179.9(14) . . . . ?
C8B_1 C6B_1 C10B_1 C30B_1 -176.2(13) . . . . ?
C6B_1 C41B_1 C40B_1 C9B_1 180.0 . . . . ?
C6B_1 C41B_1 C40B_1 C39B_1 0.0 . . . . ?
C6B_1 C10B_1 C30B_1 C12B_1 -5(3) . . . . ?
C12B_1 C42B_1 C41B_1 C40B_1 177.9(13) . . . . ?
C12B_1 C42B_1 C41B_1 C6B_1 -2.1(13) . . . . ?
C17B_1 C7B_1 C43B_1 C44B_1 179.3(16) . . . . ?
C17B_1 C7B_1 C43B_1 C42B_1 4(3) . . . . ?
C29B_1 C12B_1 C30B_1 C10B_1 -178.5(16) . . . . ?
C30B_1 C12B_1 C29B_1 C17B_1 -178.2(18) . . . . ?
C31B_1 C27B_1 C19B_1 C11B_1 -176.8(13) . . . . ?
C31B_1 C27B_1 C19B_1 C28B_1 0.0 . . . . ?
C27B_1 C31B_1 C20B_1 O2B_1 0.0 . . . . ?
C27B_1 C19B_1 C28B_1 O2B_1 0.0 . . . . ?
C19B_1 C28B_1 O2B_1 C20B_1 0.0 . . . . ?
C28B_1 O2B_1 C20B_1 C31B_1 0.0 . . . . ?
C20B_1 C31B_1 C27B_1 C19B_1 0.0 . . . . ?
C37B_1 C36B_1 C35B_1 C34B_1 0.0 . . . . ?
C36B_1 C37B_1 C32B_1 C33B_1 0.0 . . . . ?
C36B_1 C35B_1 C34B_1 C33B_1 0.0 . . . . ?
C35B_1 C34B_1 C33B_1 C32B_1 0.0 . . . . ?
C34B_1 C33B_1 C32B_1 C37B_1 0.0 . . . . ?
C32B_1 C37B_1 C36B_1 C35B_1 0.0 . . . . ?
C38B_1 C1B_1 O1B_1 C14B_1 178(2) . . . . ?
C38B_1 C1B_1 O1B_1 N2B_1 -5(4) . . . . ?
C38B_1 C24B_1 N4B_1 N2B_1 16(6) . . . . ?
C38B_1 C24B_1 N4B_1 C26B_1 177(4) . . . . ?
N3B_1 C23B_1 C25B_1 C37B_1 173(3) . . . . ?
N3B_1 C26B_1 N4B_1 N2B_1 -15(7) . . . . ?
N3B_1 C26B_1 N4B_1 C24B_1 -174(4) . . . . ?
N4B_1 N2B_1 C3B_1 C13B_1 175(3) . . . . ?
N4B_1 N2B_1 C3B_1 C4B_1 -5(3) . . . . ?
N4B_1 C24B_1 C38B_1 C1B_1 -14(5) . . . . ?
N4B_1 C26B_1 N3B_1 C23B_1 -180(4) . . . . ?
N4B_1 C26B_1 N3B_1 C4B_1 15(6) . . . . ?
O1B_2 C1B_2 C2B_2 N2B_2 -14(6) . . . . ?
O1B_2 C1B_2 C2B_2 C3B_2 161(4) . . . . ?
O1B_2 C1B_2 C14B_2 C13B_2 22(6) . . . . ?
O1B_2 C1B_2 C14B_2 C15B_2 -177(4) . . . . ?
O2B_2 C23B_2 C24B_2 N3B_2 -3.7(14) . . . . ?
O2B_2 C23B_2 C24B_2 C25B_2 175.9(17) . . . . ?
O2B_2 C23B_2 C36B_2 C37B_2 -176.1(16) . . . . ?
O2B_2 C23B_2 C36B_2 C35B_2 3.9(16) . . . . ?
N1B_2 N2B_2 C2B_2 C1B_2 -7(5) . . . . ?
N1B_2 N2B_2 C2B_2 C3B_2 179(3) . . . . ?
N1B_2 C17B_2 C18B_2 C19B_2 -175(4) . . . . ?
N1B_2 C17B_2 C22B_2 C21B_2 174(4) . . . . ?
N2B_2 N1B_2 C17B_2 C18B_2 -171(3) . . . . ?
N2B_2 N1B_2 C17B_2 C22B_2 11(5) . . . . ?
N2B_2 C2B_2 C3B_2 C4B_2 -10(4) . . . . ?
N2B_2 C2B_2 C3B_2 C16B_2 177(3) . . . . ?
N3B_2 N4B_2 C39B_2 C44B_2 9(2) . . . . ?
N3B_2 N4B_2 C39B_2 C40B_2 -173.3(13) . . . . ?
N3B_2 C24B_2 C25B_2 C38B_2 179.7(11) . . . . ?
N3B_2 C24B_2 C25B_2 C26B_2 -4.9(16) . . . . ?
N4B_2 N3B_2 C24B_2 C23B_2 -4.9(19) . . . . ?
N4B_2 N3B_2 C24B_2 C25B_2 175.5(13) . . . . ?
C1B_2 C2B_2 C3B_2 C4B_2 175(3) . . . . ?
C1B_2 C2B_2 C3B_2 C16B_2 2(4) . . . . ?
C1B_2 C14B_2 C15B_2 C10B_2 -173(3) . . . . ?
C1B_2 C14B_2 C15B_2 C16B_2 20(6) . . . . ?
C2B_2 C1B_2 C14B_2 C13B_2 180(4) . . . . ?
C2B_2 C1B_2 C14B_2 C15B_2 -19(6) . . . . ?
C2B_2 C3B_2 C4B_2 C5B_2 -176(2) . . . . ?
C2B_2 C3B_2 C16B_2 C7B_2 175(2) . . . . ?
C2B_2 C3B_2 C16B_2 C15B_2 -2(3) . . . . ?
C3B_2 C4B_2 C5B_2 C6B_2 1(3) . . . . ?
C4B_2 C3B_2 C16B_2 C7B_2 2(2) . . . . ?
C4B_2 C3B_2 C16B_2 C15B_2 -175(2) . . . . ?
C4B_2 C5B_2 C6B_2 C7B_2 1(3) . . . . ?
C5B_2 C6B_2 C7B_2 C8B_2 177.9(18) . . . . ?
C5B_2 C6B_2 C7B_2 C16B_2 -2(3) . . . . ?
C6B_2 C7B_2 C8B_2 C9B_2 176(2) . . . . ?
C6B_2 C7B_2 C16B_2 C3B_2 0(2) . . . . ?
C6B_2 C7B_2 C16B_2 C15B_2 178(2) . . . . ?
C7B_2 C8B_2 C9B_2 C10B_2 5(4) . . . . ?
C8B_2 C7B_2 C16B_2 C3B_2 -179.6(13) . . . . ?
C8B_2 C7B_2 C16B_2 C15B_2 -2(3) . . . . ?
C8B_2 C9B_2 C10B_2 C11B_2 -179(3) . . . . ?
C8B_2 C9B_2 C10B_2 C15B_2 -1(4) . . . . ?
C9B_2 C10B_2 C11B_2 C12B_2 179(3) . . . . ?
C9B_2 C10B_2 C15B_2 C14B_2 -172(4) . . . . ?
C9B_2 C10B_2 C15B_2 C16B_2 -4(5) . . . . ?
C10B_2 C11B_2 C12B_2 C13B_2 -3(4) . . . . ?
C10B_2 C15B_2 C16B_2 C3B_2 -177(3) . . . . ?
C10B_2 C15B_2 C16B_2 C7B_2 6(4) . . . . ?
C11B_2 C10B_2 C15B_2 C14B_2 6(6) . . . . ?
C11B_2 C10B_2 C15B_2 C16B_2 173(3) . . . . ?
C11B_2 C12B_2 C13B_2 C14B_2 -3(4) . . . . ?
C12B_2 C13B_2 C14B_2 C1B_2 170(3) . . . . ?
C12B_2 C13B_2 C14B_2 C15B_2 11(6) . . . . ?
C13B_2 C14B_2 C15B_2 C10B_2 -12(6) . . . . ?
C13B_2 C14B_2 C15B_2 C16B_2 -180(3) . . . . ?
C14B_2 C1B_2 C2B_2 N2B_2 -166(4) . . . . ?
C14B_2 C1B_2 C2B_2 C3B_2 9(5) . . . . ?
C14B_2 C15B_2 C16B_2 C3B_2 -10(5) . . . . ?
C14B_2 C15B_2 C16B_2 C7B_2 172(3) . . . . ?
C15B_2 C10B_2 C11B_2 C12B_2 1(6) . . . . ?
C16B_2 C3B_2 C4B_2 C5B_2 -3(3) . . . . ?
C16B_2 C7B_2 C8B_2 C9B_2 -4(3) . . . . ?
C17B_2 N1B_2 N2B_2 C2B_2 -179(4) . . . . ?
C17B_2 C18B_2 C19B_2 C20B_2 2(3) . . . . ?
C18B_2 C17B_2 C22B_2 C21B_2 -4(3) . . . . ?
C18B_2 C19B_2 C20B_2 C21B_2 -6(3) . . . . ?
C19B_2 C20B_2 C21B_2 C22B_2 6(3) . . . . ?
C20B_2 C21B_2 C22B_2 C17B_2 -1(3) . . . . ?
C22B_2 C17B_2 C18B_2 C19B_2 3(3) . . . . ?
C23B_2 C24B_2 C25B_2 C38B_2 0.0 . . . . ?
C23B_2 C24B_2 C25B_2 C26B_2 175.4(14) . . . . ?
C23B_2 C36B_2 C35B_2 C34B_2 180.0 . . . . ?
C24B_2 N3B_2 N4B_2 C39B_2 177.6(13) . . . . ?
C24B_2 C23B_2 C36B_2 C37B_2 0.0 . . . . ?
C24B_2 C23B_2 C36B_2 C35B_2 180.0 . . . . ?
C24B_2 C25B_2 C38B_2 C37B_2 0.0 . . . . ?
C24B_2 C25B_2 C38B_2 C29B_2 179.3(14) . . . . ?
C24B_2 C25B_2 C26B_2 C27B_2 -178.7(18) . . . . ?
C25B_2 C38B_2 C37B_2 C36B_2 0.0 . . . . ?
C25B_2 C38B_2 C37B_2 C32B_2 180.0 . . . . ?
C25B_2 C38B_2 C29B_2 C28B_2 -3(2) . . . . ?
C25B_2 C38B_2 C29B_2 C30B_2 -178.6(13) . . . . ?
C25B_2 C26B_2 C27B_2 C28B_2 2(4) . . . . ?
C38B_2 C25B_2 C26B_2 C27B_2 -3(3) . . . . ?
C38B_2 C37B_2 C36B_2 C23B_2 0.0 . . . . ?
C38B_2 C37B_2 C36B_2 C35B_2 180.0 . . . . ?
C38B_2 C37B_2 C32B_2 C33B_2 180.0 . . . . ?
C38B_2 C37B_2 C32B_2 C31B_2 1.3(15) . . . . ?
C38B_2 C29B_2 C30B_2 C31B_2 -4(3) . . . . ?
C37B_2 C38B_2 C29B_2 C28B_2 176.8(12) . . . . ?
C37B_2 C38B_2 C29B_2 C30B_2 1(2) . . . . ?
C37B_2 C36B_2 C35B_2 C34B_2 0.0 . . . . ?
C37B_2 C32B_2 C31B_2 C30B_2 -5(2) . . . . ?
C36B_2 C23B_2 C24B_2 N3B_2 -179.6(12) . . . . ?
C36B_2 C23B_2 C24B_2 C25B_2 0.0 . . . . ?
C36B_2 C37B_2 C32B_2 C33B_2 0.0 . . . . ?
C36B_2 C37B_2 C32B_2 C31B_2 -178.7(15) . . . . ?
C36B_2 C35B_2 C34B_2 C33B_2 0.0 . . . . ?
C35B_2 C34B_2 C33B_2 C32B_2 0.0 . . . . ?
C34B_2 C33B_2 C32B_2 C37B_2 0.0 . . . . ?
C34B_2 C33B_2 C32B_2 C31B_2 178.8(14) . . . . ?
C33B_2 C32B_2 C31B_2 C30B_2 176.7(13) . . . . ?
C32B_2 C37B_2 C36B_2 C23B_2 180.0 . . . . ?
C32B_2 C37B_2 C36B_2 C35B_2 0.0 . . . . ?
C26B_2 C25B_2 C38B_2 C37B_2 -175.4(14) . . . . ?
C26B_2 C25B_2 C38B_2 C29B_2 3.9(16) . . . . ?
C26B_2 C27B_2 C28B_2 C29B_2 0(4) . . . . ?
C27B_2 C28B_2 C29B_2 C38B_2 1(3) . . . . ?
C27B_2 C28B_2 C29B_2 C30B_2 177(2) . . . . ?
C28B_2 C29B_2 C30B_2 C31B_2 180.0(17) . . . . ?
C29B_2 C38B_2 C37B_2 C36B_2 -179.3(13) . . . . ?
C29B_2 C38B_2 C37B_2 C32B_2 0.7(13) . . . . ?
C29B_2 C30B_2 C31B_2 C32B_2 6(3) . . . . ?
C44B_2 C43B_2 C42B_2 C41B_2 0.0 . . . . ?
C43B_2 C44B_2 C39B_2 N4B_2 177.4(13) . . . . ?
C43B_2 C44B_2 C39B_2 C40B_2 0.0 . . . . ?
C43B_2 C42B_2 C41B_2 C40B_2 0.0 . . . . ?
C42B_2 C41B_2 C40B_2 C39B_2 0.0 . . . . ?
C41B_2 C40B_2 C39B_2 N4B_2 -177.6(12) . . . . ?
C41B_2 C40B_2 C39B_2 C44B_2 0.0 . . . . ?
C39B_2 C44B_2 C43B_2 C42B_2 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
