# 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).
# 
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# 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 
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data_a
_audit_block_doi                 10.5517/ccdc.csd.cc2g0cpk
_database_code_depnum_ccdc_archive 'CCDC 2264478'
loop_
_audit_author_name
_audit_author_address
'Dianpeng Chen'
;Zhejiang University
China
;
_audit_update_record             
;
2023-05-22 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N3'
_chemical_formula_sum            'C27 H23 N3'
_chemical_formula_weight         389.48
_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'

_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                   10.9750(7)
_cell_length_b                   12.9016(8)
_cell_length_c                   15.8408(11)
_cell_angle_alpha                74.345(2)
_cell_angle_beta                 81.891(2)
_cell_angle_gamma                89.567(2)
_cell_volume                     2137.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.584
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.8015.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-Venture'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8531
_reflns_number_total             9892
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     1072
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+0.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C35 = C52-C35 = C53-C35
 1.51 with sigma of 0.02
 C52A-C35A = C54A-C35A = C53A-C35A
 1.51 with sigma of 0.02
 N1-C35A
 1.45 with sigma of 0.02
 N1-C9 = N1-C13 = N1-C35
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C52A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
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(C35A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C35)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C7(H7), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C45(H45),
 C46(H46), C47(H47), C49(H49), C50(H50), C51(H51)
6.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C52A(H52D,H52E,H52F),
 C54A(H54D,H54E,H54F), C53A(H53D,H53E,H53F)
;
_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
N1 N 0.77808(9) 0.45242(8) 0.23710(6) 0.0179(2) Uani 1 1 d D U . . .
N2 N 0.61490(9) 0.94290(8) 0.21691(6) 0.0172(2) Uani 1 1 d . U . . .
N3 N 0.19493(9) 0.97809(8) 0.21354(7) 0.0208(2) Uani 1 1 d . U . . .
H3 H 0.1231 0.9453 0.2189 0.025 Uiso 1 1 calc R U . . .
N4 N 1.20172(9) 0.46824(8) 0.22007(7) 0.0217(2) Uani 1 1 d . U . . .
H4 H 1.2693 0.4319 0.2279 0.026 Uiso 1 1 calc R U . . .
N5 N 0.93815(11) 0.89763(11) 0.23164(9) 0.0368(3) Uani 1 1 d . U . . .
C1 C 0.34913(11) 1.10345(10) 0.17138(8) 0.0200(2) Uani 1 1 d . U . . .
C2 C 0.22503(11) 1.08286(10) 0.16532(8) 0.0213(2) Uani 1 1 d . U . . .
C3 C 0.39242(10) 1.00591(9) 0.22612(7) 0.0180(2) Uani 1 1 d . U . . .
C4 C 0.55544(10) 1.03772(9) 0.31540(8) 0.0188(2) Uani 1 1 d . U . . .
N6 N 0.44891(11) 0.40251(11) 0.27378(10) 0.0392(3) Uani 1 1 d . U . . .
C5 C 1.07046(11) 0.59661(10) 0.16664(8) 0.0201(2) Uani 1 1 d . U . . .
C6 C 1.06872(11) 0.33220(10) 0.33511(8) 0.0207(2) Uani 1 1 d . U . . .
C7 C 0.34745(11) 0.79461(10) 0.38359(8) 0.0207(2) Uani 1 1 d . U . . .
H7 H 0.4006 0.8463 0.3938 0.025 Uiso 1 1 calc R U . . .
C8 C 0.51676(10) 0.99364(9) 0.25124(7) 0.0170(2) Uani 1 1 d . U . . .
C9 C 0.66500(10) 0.46665(10) 0.28456(8) 0.0192(2) Uani 1 1 d D U . . .
C10 C 0.29441(10) 0.93261(10) 0.25206(8) 0.0182(2) Uani 1 1 d . U . . .
C11 C 0.68333(10) 0.53230(9) 0.33918(8) 0.0182(2) Uani 1 1 d . U . . .
C12 C 0.81135(10) 0.55867(9) 0.32409(8) 0.0181(2) Uani 1 1 d . U . . .
C13 C 0.86817(10) 0.50702(9) 0.26196(8) 0.0179(2) Uani 1 1 d D U . . .
C14 C 1.00185(10) 0.50994(10) 0.23269(8) 0.0189(2) Uani 1 1 d . U . . .
C15 C 1.08571(10) 0.43436(10) 0.26505(8) 0.0198(2) Uani 1 1 d . U . . .
C16 C 0.71519(10) 0.95346(10) 0.25958(8) 0.0208(2) Uani 1 1 d . U . . .
C17 C 0.28502(10) 0.82224(9) 0.30984(8) 0.0182(2) Uani 1 1 d . U . . .
C18 C 0.21013(11) 0.74367(10) 0.29450(8) 0.0212(2) Uani 1 1 d . U . . .
H18 H 0.1673 0.7609 0.2446 0.025 Uiso 1 1 calc R U . . .
C19 C 0.68045(11) 1.01186(10) 0.32108(8) 0.0209(2) Uani 1 1 d . U . . .
C20 C 1.19536(11) 0.56760(10) 0.16124(8) 0.0212(2) Uani 1 1 d . U . . .
C21 C 0.19837(11) 0.64081(10) 0.35198(8) 0.0229(2) Uani 1 1 d . U . . .
H21 H 0.1490 0.5875 0.3404 0.028 Uiso 1 1 calc R U . . .
C22 C 0.33228(11) 0.69225(10) 0.44198(8) 0.0228(2) Uani 1 1 d . U . . .
H22 H 0.3730 0.6751 0.4929 0.027 Uiso 1 1 calc R U . . .
C23 C 0.60188(11) 0.57422(10) 0.39821(8) 0.0234(3) Uani 1 1 d . U . . .
H23 H 0.5163 0.5562 0.4090 0.028 Uiso 1 1 calc R U . . .
C24 C 0.62626(11) 0.88795(10) 0.14320(8) 0.0196(2) Uani 1 1 d . U . . .
C25 C 0.85863(11) 0.62815(10) 0.36822(8) 0.0231(3) Uani 1 1 d . U . . .
H25 H 0.9442 0.6460 0.3590 0.028 Uiso 1 1 calc R U . . .
C26 C 1.03841(12) 0.69544(10) 0.11305(8) 0.0240(3) Uani 1 1 d . U . . .
H26 H 0.9549 0.7157 0.1149 0.029 Uiso 1 1 calc R U . . .
C27 C 0.40404(12) 1.20514(10) 0.12818(8) 0.0250(3) Uani 1 1 d . U . . .
H27 H 0.4877 1.2202 0.1310 0.030 Uiso 1 1 calc R U . . .
C28 C 0.25802(11) 0.61494(10) 0.42632(8) 0.0233(3) Uani 1 1 d . U . . .
H28 H 0.2480 0.5448 0.4661 0.028 Uiso 1 1 calc R U . . .
C29 C 0.83582(11) 0.91916(11) 0.24129(9) 0.0260(3) Uani 1 1 d . U . . .
C30 C 0.15350(12) 1.16153(11) 0.11808(9) 0.0276(3) Uani 1 1 d . U . . .
H30 H 0.0698 1.1470 0.1148 0.033 Uiso 1 1 calc R U . . .
C31 C 0.77808(12) 0.66896(11) 0.42449(9) 0.0273(3) Uani 1 1 d . U . . .
H31 H 0.8082 0.7163 0.4540 0.033 Uiso 1 1 calc R U . . .
C32 C 0.54833(11) 0.42842(10) 0.27630(9) 0.0246(3) Uani 1 1 d . U . . .
C33 C 0.49335(12) 1.09883(11) 0.36917(9) 0.0252(3) Uani 1 1 d . U . . .
H33 H 0.4096 1.1165 0.3659 0.030 Uiso 1 1 calc R U . . .
C34 C 1.28888(12) 0.63635(11) 0.10566(9) 0.0262(3) Uani 1 1 d . U . . .
H34 H 1.3727 0.6168 0.1033 0.031 Uiso 1 1 calc R U . . .
C35A C 0.7961(19) 0.3821(15) 0.1722(13) 0.028(4) Uani 0.103(3) 1 d D U P A 2
C36 C 0.65007(12) 0.64166(11) 0.43940(9) 0.0273(3) Uani 1 1 d . U . . .
H36 H 0.5966 0.6710 0.4790 0.033 Uiso 1 1 calc R U . . .
C37 C 0.98309(11) 0.32285(10) 0.41134(8) 0.0237(3) Uani 1 1 d . U . . .
H37 H 0.9332 0.3819 0.4166 0.028 Uiso 1 1 calc R U . . .
C38 C 0.97049(12) 0.22792(11) 0.47934(9) 0.0268(3) Uani 1 1 d . U . . .
H38 H 0.9126 0.2224 0.5311 0.032 Uiso 1 1 calc R U . . .
C39 C 0.74485(12) 1.04725(11) 0.38015(9) 0.0277(3) Uani 1 1 d . U . . .
H39 H 0.8286 1.0305 0.3841 0.033 Uiso 1 1 calc R U . . .
C40 C 1.14049(12) 0.24397(11) 0.32797(10) 0.0292(3) Uani 1 1 d . U . . .
H40 H 1.1990 0.2491 0.2766 0.035 Uiso 1 1 calc R U . . .
C41 C 1.25504(13) 0.73351(11) 0.05438(9) 0.0291(3) Uani 1 1 d . U . . .
H41 H 1.3169 0.7818 0.0161 0.035 Uiso 1 1 calc R U . . .
C42 C 0.50597(12) 0.88366(11) 0.10636(9) 0.0261(3) Uani 1 1 d . U . . .
H42A H 0.4446 0.8392 0.1527 0.039 Uiso 1 1 calc R U . . .
H42B H 0.5201 0.8523 0.0561 0.039 Uiso 1 1 calc R U . . .
H42C H 0.4759 0.9567 0.0867 0.039 Uiso 1 1 calc R U . . .
C43 C 1.13119(13) 0.76305(11) 0.05731(9) 0.0284(3) Uani 1 1 d . U . . .
H43 H 1.1108 0.8303 0.0206 0.034 Uiso 1 1 calc R U . . .
C44 C 0.66393(14) 0.77197(11) 0.18046(10) 0.0309(3) Uani 1 1 d . U . . .
H44A H 0.7433 0.7723 0.2020 0.046 Uiso 1 1 calc R U . . .
H44B H 0.6713 0.7347 0.1337 0.046 Uiso 1 1 calc R U . . .
H44C H 0.6013 0.7346 0.2295 0.046 Uiso 1 1 calc R U . . .
C45 C 0.33284(13) 1.28332(11) 0.08106(9) 0.0310(3) Uani 1 1 d . U . . .
H45 H 0.3684 1.3528 0.0515 0.037 Uiso 1 1 calc R U . . .
C46 C 1.04225(13) 0.14129(11) 0.47175(10) 0.0304(3) Uani 1 1 d . U . . .
H46 H 1.0341 0.0765 0.5185 0.036 Uiso 1 1 calc R U . . .
C47 C 0.20936(13) 1.26146(12) 0.07632(9) 0.0318(3) Uani 1 1 d . U . . .
H47 H 0.1630 1.3166 0.0437 0.038 Uiso 1 1 calc R U . . .
C48 C 0.72214(13) 0.95196(12) 0.06789(9) 0.0327(3) Uani 1 1 d . U . . .
H48A H 0.6960 1.0263 0.0476 0.049 Uiso 1 1 calc R U . . .
H48B H 0.7300 0.9188 0.0186 0.049 Uiso 1 1 calc R U . . .
H48C H 0.8018 0.9518 0.0892 0.049 Uiso 1 1 calc R U . . .
C49 C 0.68304(13) 1.10601(13) 0.43110(10) 0.0335(3) Uani 1 1 d . U . . .
H49 H 0.7248 1.1305 0.4711 0.040 Uiso 1 1 calc R U . . .
C50 C 1.12619(13) 0.14902(11) 0.39578(11) 0.0347(3) Uani 1 1 d . U . . .
H50 H 1.1741 0.0889 0.3902 0.042 Uiso 1 1 calc R U . . .
C51 C 0.55738(13) 1.13169(12) 0.42594(10) 0.0327(3) Uani 1 1 d . U . . .
H51 H 0.5171 1.1725 0.4627 0.039 Uiso 1 1 calc R U . . .
C52 C 0.74157(16) 0.28168(12) 0.20259(11) 0.0326(4) Uani 0.897(3) 1 d D U P A 1
H52A H 0.7943 0.2451 0.2458 0.049 Uiso 0.897(3) 1 calc R U P A 1
H52B H 0.7450 0.2454 0.1554 0.049 Uiso 0.897(3) 1 calc R U P A 1
H52C H 0.6565 0.2794 0.2321 0.049 Uiso 0.897(3) 1 calc R U P A 1
C53 C 0.70617(18) 0.46060(15) 0.09567(11) 0.0399(4) Uani 0.897(3) 1 d D U P A 1
H53A H 0.6193 0.4496 0.1219 0.060 Uiso 0.897(3) 1 calc R U P A 1
H53B H 0.7192 0.4345 0.0426 0.060 Uiso 0.897(3) 1 calc R U P A 1
H53C H 0.7286 0.5375 0.0795 0.060 Uiso 0.897(3) 1 calc R U P A 1
C54 C 0.91639(15) 0.39941(16) 0.11502(12) 0.0384(5) Uani 0.897(3) 1 d D U P A 1
H54A H 0.9480 0.4739 0.0909 0.058 Uiso 0.897(3) 1 calc R U P A 1
H54B H 0.9158 0.3657 0.0666 0.058 Uiso 0.897(3) 1 calc R U P A 1
H54C H 0.9693 0.3592 0.1567 0.058 Uiso 0.897(3) 1 calc R U P A 1
C52A C 0.6790(13) 0.3252(12) 0.1636(10) 0.035(3) Uani 0.103(3) 1 d D U P A 2
H52D H 0.6484 0.2733 0.2202 0.052 Uiso 0.103(3) 1 calc R U P A 2
H52E H 0.6971 0.2872 0.1176 0.052 Uiso 0.103(3) 1 calc R U P A 2
H52F H 0.6162 0.3784 0.1473 0.052 Uiso 0.103(3) 1 calc R U P A 2
C54A C 0.8932(14) 0.2934(13) 0.1930(11) 0.040(3) Uani 0.103(3) 1 d D U P A 2
H54D H 0.9747 0.3275 0.1869 0.060 Uiso 0.103(3) 1 calc R U P A 2
H54E H 0.8951 0.2490 0.1515 0.060 Uiso 0.103(3) 1 calc R U P A 2
H54F H 0.8710 0.2480 0.2538 0.060 Uiso 0.103(3) 1 calc R U P A 2
C53A C 0.8382(18) 0.4656(14) 0.0827(10) 0.047(4) Uani 0.103(3) 1 d D U P A 2
H53D H 0.7751 0.5197 0.0706 0.071 Uiso 0.103(3) 1 calc R U P A 2
H53E H 0.8503 0.4293 0.0354 0.071 Uiso 0.103(3) 1 calc R U P A 2
H53F H 0.9158 0.5009 0.0853 0.071 Uiso 0.103(3) 1 calc R U P A 2
C35 C 0.7864(2) 0.39845(17) 0.16288(15) 0.0204(4) Uani 0.897(3) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.3952(14) . ?
N1 C13 1.3781(15) . ?
N1 C35A 1.537(17) . ?
N1 C35 1.512(2) . ?
N2 C8 1.3786(14) . ?
N2 C16 1.3960(15) . ?
N2 C24 1.5119(15) . ?
N3 H3 0.8800 . ?
N3 C2 1.3776(16) . ?
N3 C10 1.3762(15) . ?
N4 H4 0.8800 . ?
N4 C15 1.3799(15) . ?
N4 C20 1.3743(16) . ?
N5 C29 1.1539(17) . ?
C1 C2 1.4110(17) . ?
C1 C3 1.4420(16) . ?
C1 C27 1.4014(18) . ?
C2 C30 1.3965(17) . ?
C3 C8 1.4702(15) . ?
C3 C10 1.3788(16) . ?
C4 C8 1.4049(16) . ?
C4 C19 1.4189(16) . ?
C4 C33 1.4150(17) . ?
N6 C32 1.1528(17) . ?
C5 C14 1.4392(16) . ?
C5 C20 1.4153(16) . ?
C5 C26 1.4013(18) . ?
C6 C15 1.4695(17) . ?
C6 C37 1.3996(17) . ?
C6 C40 1.3999(17) . ?
C7 H7 0.9500 . ?
C7 C17 1.3995(16) . ?
C7 C22 1.3885(17) . ?
C9 C11 1.3978(17) . ?
C9 C32 1.4113(17) . ?
C10 C17 1.4656(16) . ?
C11 C12 1.4196(16) . ?
C11 C23 1.4128(16) . ?
C12 C13 1.4056(16) . ?
C12 C25 1.4174(17) . ?
C13 C14 1.4725(15) . ?
C14 C15 1.3823(17) . ?
C16 C19 1.3962(17) . ?
C16 C29 1.4088(17) . ?
C17 C18 1.4014(16) . ?
C18 H18 0.9500 . ?
C18 C21 1.3871(18) . ?
C19 C39 1.4160(17) . ?
C20 C34 1.3975(17) . ?
C21 H21 0.9500 . ?
C21 C28 1.3889(18) . ?
C22 H22 0.9500 . ?
C22 C28 1.3868(18) . ?
C23 H23 0.9500 . ?
C23 C36 1.3686(18) . ?
C24 C42 1.5240(17) . ?
C24 C44 1.5300(17) . ?
C24 C48 1.5297(17) . ?
C25 H25 0.9500 . ?
C25 C31 1.3702(18) . ?
C26 H26 0.9500 . ?
C26 C43 1.3861(18) . ?
C27 H27 0.9500 . ?
C27 C45 1.3897(18) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C47 1.383(2) . ?
C31 H31 0.9500 . ?
C31 C36 1.4222(18) . ?
C33 H33 0.9500 . ?
C33 C51 1.3678(18) . ?
C34 H34 0.9500 . ?
C34 C41 1.378(2) . ?
C35A C52A 1.526(18) . ?
C35A C54A 1.559(17) . ?
C35A C53A 1.544(18) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.3885(18) . ?
C38 H38 0.9500 . ?
C38 C46 1.3844(19) . ?
C39 H39 0.9500 . ?
C39 C49 1.362(2) . ?
C40 H40 0.9500 . ?
C40 C50 1.387(2) . ?
C41 H41 0.9500 . ?
C41 C43 1.407(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C47 1.403(2) . ?
C46 H46 0.9500 . ?
C46 C50 1.390(2) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C51 1.424(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C35 1.523(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C35 1.531(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C35 1.517(3) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C35A 124.3(8) . . ?
C9 N1 C35 121.50(12) . . ?
C13 N1 C9 108.45(9) . . ?
C13 N1 C35A 127.1(8) . . ?
C13 N1 C35 129.47(12) . . ?
C8 N2 C16 108.27(10) . . ?
C8 N2 C24 130.38(9) . . ?
C16 N2 C24 121.28(9) . . ?
C2 N3 H3 125.2 . . ?
C10 N3 H3 125.2 . . ?
C10 N3 C2 109.55(10) . . ?
C15 N4 H4 125.3 . . ?
C20 N4 H4 125.3 . . ?
C20 N4 C15 109.44(10) . . ?
C2 C1 C3 106.76(10) . . ?
C27 C1 C2 119.71(11) . . ?
C27 C1 C3 133.53(11) . . ?
N3 C2 C1 107.62(10) . . ?
N3 C2 C30 130.37(12) . . ?
C30 C2 C1 122.00(12) . . ?
C1 C3 C8 124.49(10) . . ?
C10 C3 C1 106.88(10) . . ?
C10 C3 C8 128.55(11) . . ?
C8 C4 C19 107.93(10) . . ?
C8 C4 C33 131.78(11) . . ?
C33 C4 C19 120.29(11) . . ?
C20 C5 C14 106.57(11) . . ?
C26 C5 C14 133.92(11) . . ?
C26 C5 C20 119.49(11) . . ?
C37 C6 C15 120.36(11) . . ?
C37 C6 C40 119.01(12) . . ?
C40 C6 C15 120.60(11) . . ?
C17 C7 H7 119.7 . . ?
C22 C7 H7 119.7 . . ?
C22 C7 C17 120.54(11) . . ?
N2 C8 C3 128.35(10) . . ?
N2 C8 C4 108.24(10) . . ?
C4 C8 C3 123.37(10) . . ?
N1 C9 C11 108.95(10) . . ?
N1 C9 C32 126.95(11) . . ?
C11 C9 C32 123.98(11) . . ?
N3 C10 C3 109.13(10) . . ?
N3 C10 C17 120.47(10) . . ?
C3 C10 C17 130.40(10) . . ?
C9 C11 C12 106.48(10) . . ?
C9 C11 C23 132.73(11) . . ?
C23 C11 C12 120.76(11) . . ?
C13 C12 C11 107.98(10) . . ?
C13 C12 C25 132.04(11) . . ?
C25 C12 C11 119.97(11) . . ?
N1 C13 C12 108.12(10) . . ?
N1 C13 C14 127.50(10) . . ?
C12 C13 C14 124.35(10) . . ?
C5 C14 C13 125.42(11) . . ?
C15 C14 C5 107.04(10) . . ?
C15 C14 C13 127.48(11) . . ?
N4 C15 C6 120.05(10) . . ?
N4 C15 C14 109.01(11) . . ?
C14 C15 C6 130.93(11) . . ?
N2 C16 C19 109.03(10) . . ?
N2 C16 C29 127.18(11) . . ?
C19 C16 C29 123.63(11) . . ?
C7 C17 C10 120.26(10) . . ?
C7 C17 C18 118.76(11) . . ?
C18 C17 C10 120.93(10) . . ?
C17 C18 H18 119.9 . . ?
C21 C18 C17 120.14(11) . . ?
C21 C18 H18 119.9 . . ?
C16 C19 C4 106.53(10) . . ?
C16 C19 C39 132.90(12) . . ?
C39 C19 C4 120.56(11) . . ?
N4 C20 C5 107.88(10) . . ?
N4 C20 C34 130.28(12) . . ?
C34 C20 C5 121.80(12) . . ?
C18 C21 H21 119.7 . . ?
C18 C21 C28 120.69(11) . . ?
C28 C21 H21 119.7 . . ?
C7 C22 H22 119.8 . . ?
C28 C22 C7 120.31(11) . . ?
C28 C22 H22 119.8 . . ?
C11 C23 H23 121.0 . . ?
C36 C23 C11 117.96(11) . . ?
C36 C23 H23 121.0 . . ?
N2 C24 C42 112.97(9) . . ?
N2 C24 C44 108.15(10) . . ?
N2 C24 C48 107.81(10) . . ?
C42 C24 C44 107.72(10) . . ?
C42 C24 C48 108.10(10) . . ?
C48 C24 C44 112.16(11) . . ?
C12 C25 H25 120.8 . . ?
C31 C25 C12 118.46(11) . . ?
C31 C25 H25 120.8 . . ?
C5 C26 H26 120.7 . . ?
C43 C26 C5 118.58(12) . . ?
C43 C26 H26 120.7 . . ?
C1 C27 H27 120.9 . . ?
C45 C27 C1 118.24(12) . . ?
C45 C27 H27 120.9 . . ?
C21 C28 H28 120.3 . . ?
C22 C28 C21 119.50(12) . . ?
C22 C28 H28 120.3 . . ?
N5 C29 C16 172.86(15) . . ?
C2 C30 H30 121.3 . . ?
C47 C30 C2 117.32(12) . . ?
C47 C30 H30 121.3 . . ?
C25 C31 H31 119.4 . . ?
C25 C31 C36 121.10(12) . . ?
C36 C31 H31 119.4 . . ?
N6 C32 C9 174.38(14) . . ?
C4 C33 H33 121.0 . . ?
C51 C33 C4 118.05(12) . . ?
C51 C33 H33 121.0 . . ?
C20 C34 H34 121.2 . . ?
C41 C34 C20 117.52(12) . . ?
C41 C34 H34 121.2 . . ?
N1 C35A C54A 114.4(13) . . ?
N1 C35A C53A 102.4(12) . . ?
C52A C35A N1 114.7(14) . . ?
C52A C35A C54A 106.4(14) . . ?
C52A C35A C53A 107.7(15) . . ?
C53A C35A C54A 111.0(16) . . ?
C23 C36 C31 121.75(12) . . ?
C23 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C6 C37 H37 119.7 . . ?
C38 C37 C6 120.52(12) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C46 C38 C37 120.00(13) . . ?
C46 C38 H38 120.0 . . ?
C19 C39 H39 121.0 . . ?
C49 C39 C19 118.00(12) . . ?
C49 C39 H39 121.0 . . ?
C6 C40 H40 120.0 . . ?
C50 C40 C6 120.06(13) . . ?
C50 C40 H40 120.0 . . ?
C34 C41 H41 119.2 . . ?
C34 C41 C43 121.63(12) . . ?
C43 C41 H41 119.2 . . ?
C24 C42 H42A 109.5 . . ?
C24 C42 H42B 109.5 . . ?
C24 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C43 C41 120.94(13) . . ?
C26 C43 H43 119.5 . . ?
C41 C43 H43 119.5 . . ?
C24 C44 H44A 109.5 . . ?
C24 C44 H44B 109.5 . . ?
C24 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C45 H45 119.4 . . ?
C27 C45 C47 121.18(13) . . ?
C47 C45 H45 119.4 . . ?
C38 C46 H46 120.0 . . ?
C38 C46 C50 120.01(13) . . ?
C50 C46 H46 120.0 . . ?
C30 C47 C45 121.55(12) . . ?
C30 C47 H47 119.2 . . ?
C45 C47 H47 119.2 . . ?
C24 C48 H48A 109.5 . . ?
C24 C48 H48B 109.5 . . ?
C24 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C49 H49 119.2 . . ?
C39 C49 C51 121.63(12) . . ?
C51 C49 H49 119.2 . . ?
C40 C50 C46 120.39(13) . . ?
C40 C50 H50 119.8 . . ?
C46 C50 H50 119.8 . . ?
C33 C51 C49 121.47(13) . . ?
C33 C51 H51 119.3 . . ?
C49 C51 H51 119.3 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 C53 H53A 109.5 . . ?
C35 C53 H53B 109.5 . . ?
C35 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C35 C54 H54A 109.5 . . ?
C35 C54 H54B 109.5 . . ?
C35 C54 H54C 109.5 . . ?
C35A C52A H52D 109.5 . . ?
C35A C52A H52E 109.5 . . ?
C35A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C35A C54A H54D 109.5 . . ?
C35A C54A H54E 109.5 . . ?
C35A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C35A C53A H53D 109.5 . . ?
C35A C53A H53E 109.5 . . ?
C35A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
N1 C35 C52 108.10(16) . . ?
N1 C35 C53 107.51(15) . . ?
N1 C35 C54 113.04(15) . . ?
C52 C35 C53 111.99(17) . . ?
C54 C35 C52 108.26(17) . . ?
C54 C35 C53 108.01(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C11 C12 0.13(13) . . . . ?
N1 C9 C11 C23 177.93(12) . . . . ?
N1 C13 C14 C5 101.18(15) . . . . ?
N1 C13 C14 C15 -82.02(17) . . . . ?
N2 C16 C19 C4 -0.14(14) . . . . ?
N2 C16 C19 C39 -178.60(13) . . . . ?
N3 C2 C30 C47 179.29(12) . . . . ?
N3 C10 C17 C7 -144.50(11) . . . . ?
N3 C10 C17 C18 33.06(16) . . . . ?
N4 C20 C34 C41 -178.63(12) . . . . ?
C1 C2 C30 C47 0.46(19) . . . . ?
C1 C3 C8 N2 -102.57(15) . . . . ?
C1 C3 C8 C4 75.14(16) . . . . ?
C1 C3 C10 N3 2.37(13) . . . . ?
C1 C3 C10 C17 -178.06(11) . . . . ?
C1 C27 C45 C47 -0.2(2) . . . . ?
C2 N3 C10 C3 -2.62(13) . . . . ?
C2 N3 C10 C17 177.76(10) . . . . ?
C2 C1 C3 C8 -178.31(11) . . . . ?
C2 C1 C3 C10 -1.28(13) . . . . ?
C2 C1 C27 C45 0.64(18) . . . . ?
C2 C30 C47 C45 0.0(2) . . . . ?
C3 C1 C2 N3 -0.28(13) . . . . ?
C3 C1 C2 C30 178.79(11) . . . . ?
C3 C1 C27 C45 -178.79(13) . . . . ?
C3 C10 C17 C7 35.98(18) . . . . ?
C3 C10 C17 C18 -146.46(13) . . . . ?
C4 C19 C39 C49 0.3(2) . . . . ?
C4 C33 C51 C49 0.3(2) . . . . ?
C5 C14 C15 N4 -2.15(13) . . . . ?
C5 C14 C15 C6 177.53(12) . . . . ?
C5 C20 C34 C41 -1.26(18) . . . . ?
C5 C26 C43 C41 -0.04(19) . . . . ?
C6 C37 C38 C46 -0.5(2) . . . . ?
C6 C40 C50 C46 -1.1(2) . . . . ?
C7 C17 C18 C21 0.26(17) . . . . ?
C7 C22 C28 C21 -0.32(18) . . . . ?
C8 N2 C16 C19 -0.32(13) . . . . ?
C8 N2 C16 C29 -175.95(12) . . . . ?
C8 N2 C24 C42 -4.11(17) . . . . ?
C8 N2 C24 C44 -123.25(13) . . . . ?
C8 N2 C24 C48 115.26(13) . . . . ?
C8 C3 C10 N3 179.24(11) . . . . ?
C8 C3 C10 C17 -1.2(2) . . . . ?
C8 C4 C19 C16 0.54(13) . . . . ?
C8 C4 C19 C39 179.23(11) . . . . ?
C8 C4 C33 C51 -179.39(13) . . . . ?
C9 N1 C13 C12 -1.50(13) . . . . ?
C9 N1 C13 C14 176.54(11) . . . . ?
C9 N1 C35A C52A -1.0(18) . . . . ?
C9 N1 C35A C54A -124.5(12) . . . . ?
C9 N1 C35A C53A 115.3(12) . . . . ?
C9 N1 C35 C52 -64.99(19) . . . . ?
C9 N1 C35 C53 56.09(19) . . . . ?
C9 N1 C35 C54 175.19(14) . . . . ?
C9 C11 C12 C13 -1.04(13) . . . . ?
C9 C11 C12 C25 177.87(11) . . . . ?
C9 C11 C23 C36 -176.87(13) . . . . ?
C10 N3 C2 C1 1.76(13) . . . . ?
C10 N3 C2 C30 -177.20(13) . . . . ?
C10 C3 C8 N2 81.06(17) . . . . ?
C10 C3 C8 C4 -101.22(15) . . . . ?
C10 C17 C18 C21 -177.33(11) . . . . ?
C11 C12 C13 N1 1.58(13) . . . . ?
C11 C12 C13 C14 -176.54(11) . . . . ?
C11 C12 C25 C31 -0.45(18) . . . . ?
C11 C23 C36 C31 -0.4(2) . . . . ?
C12 C11 C23 C36 0.68(18) . . . . ?
C12 C13 C14 C5 -81.07(16) . . . . ?
C12 C13 C14 C15 95.73(16) . . . . ?
C12 C25 C31 C36 0.7(2) . . . . ?
C13 N1 C9 C11 0.85(13) . . . . ?
C13 N1 C9 C32 176.92(12) . . . . ?
C13 N1 C35A C52A 175.6(9) . . . . ?
C13 N1 C35A C54A 52.1(17) . . . . ?
C13 N1 C35A C53A -68.1(14) . . . . ?
C13 N1 C35 C52 124.81(15) . . . . ?
C13 N1 C35 C53 -114.11(17) . . . . ?
C13 N1 C35 C54 5.0(2) . . . . ?
C13 C12 C25 C31 178.17(13) . . . . ?
C13 C14 C15 N4 -179.42(11) . . . . ?
C13 C14 C15 C6 0.3(2) . . . . ?
C14 C5 C20 N4 0.66(13) . . . . ?
C14 C5 C20 C34 -177.23(11) . . . . ?
C14 C5 C26 C43 177.67(13) . . . . ?
C15 N4 C20 C5 -2.01(13) . . . . ?
C15 N4 C20 C34 175.64(12) . . . . ?
C15 C6 C37 C38 -177.25(11) . . . . ?
C15 C6 C40 C50 178.03(12) . . . . ?
C16 N2 C8 C3 178.65(11) . . . . ?
C16 N2 C8 C4 0.66(13) . . . . ?
C16 N2 C24 C42 179.29(11) . . . . ?
C16 N2 C24 C44 60.15(14) . . . . ?
C16 N2 C24 C48 -61.34(14) . . . . ?
C16 C19 C39 C49 178.57(14) . . . . ?
C17 C7 C22 C28 2.08(18) . . . . ?
C17 C18 C21 C28 1.49(18) . . . . ?
C18 C21 C28 C22 -1.47(18) . . . . ?
C19 C4 C8 N2 -0.74(13) . . . . ?
C19 C4 C8 C3 -178.85(11) . . . . ?
C19 C4 C33 C51 0.06(19) . . . . ?
C19 C39 C49 C51 0.0(2) . . . . ?
C20 N4 C15 C6 -177.09(10) . . . . ?
C20 N4 C15 C14 2.63(13) . . . . ?
C20 C5 C14 C13 178.25(11) . . . . ?
C20 C5 C14 C15 0.91(13) . . . . ?
C20 C5 C26 C43 -1.27(18) . . . . ?
C20 C34 C41 C43 -0.09(19) . . . . ?
C22 C7 C17 C10 175.57(11) . . . . ?
C22 C7 C17 C18 -2.04(17) . . . . ?
C23 C11 C12 C13 -179.17(11) . . . . ?
C23 C11 C12 C25 -0.25(17) . . . . ?
C24 N2 C8 C3 1.70(19) . . . . ?
C24 N2 C8 C4 -176.28(11) . . . . ?
C24 N2 C16 C19 176.95(10) . . . . ?
C24 N2 C16 C29 1.32(19) . . . . ?
C25 C12 C13 N1 -177.15(12) . . . . ?
C25 C12 C13 C14 4.7(2) . . . . ?
C25 C31 C36 C23 -0.3(2) . . . . ?
C26 C5 C14 C13 -0.8(2) . . . . ?
C26 C5 C14 C15 -178.13(13) . . . . ?
C26 C5 C20 N4 179.86(10) . . . . ?
C26 C5 C20 C34 1.97(18) . . . . ?
C27 C1 C2 N3 -179.85(11) . . . . ?
C27 C1 C2 C30 -0.78(18) . . . . ?
C27 C1 C3 C8 1.2(2) . . . . ?
C27 C1 C3 C10 178.21(13) . . . . ?
C27 C45 C47 C30 -0.1(2) . . . . ?
C29 C16 C19 C4 175.68(12) . . . . ?
C29 C16 C19 C39 -2.8(2) . . . . ?
C32 C9 C11 C12 -176.08(12) . . . . ?
C32 C9 C11 C23 1.7(2) . . . . ?
C33 C4 C8 N2 178.76(13) . . . . ?
C33 C4 C8 C3 0.6(2) . . . . ?
C33 C4 C19 C16 -179.03(11) . . . . ?
C33 C4 C19 C39 -0.34(18) . . . . ?
C34 C41 C43 C26 0.7(2) . . . . ?
C35A N1 C9 C11 178.0(9) . . . . ?
C35A N1 C9 C32 -6.0(9) . . . . ?
C35A N1 C13 C12 -178.5(9) . . . . ?
C35A N1 C13 C14 -0.5(9) . . . . ?
C37 C6 C15 N4 142.74(12) . . . . ?
C37 C6 C15 C14 -36.90(19) . . . . ?
C37 C6 C40 C50 0.1(2) . . . . ?
C37 C38 C46 C50 -0.5(2) . . . . ?
C38 C46 C50 C40 1.3(2) . . . . ?
C39 C49 C51 C33 -0.3(2) . . . . ?
C40 C6 C15 N4 -35.21(17) . . . . ?
C40 C6 C15 C14 145.15(14) . . . . ?
C40 C6 C37 C38 0.74(19) . . . . ?
C35 N1 C9 C11 -171.18(13) . . . . ?
C35 N1 C9 C32 4.9(2) . . . . ?
C35 N1 C13 C12 169.69(14) . . . . ?
C35 N1 C13 C14 -12.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
