# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zh20180902
_database_code_depnum_ccdc_archive 'CCDC 2023151'
loop_
_audit_author_name
_audit_author_address
zh
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N2 O2'
_chemical_formula_sum            'C30 H26 N2 O2'
_chemical_formula_weight         446.53
_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                   10.8459(11)
_cell_length_b                   13.8807(13)
_cell_length_c                   16.0683(15)
_cell_angle_alpha                79.216(2)
_cell_angle_beta                 73.227(2)
_cell_angle_gamma                79.654(3)
_cell_volume                     2254.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8713
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.083
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      297.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7411
_reflns_number_total             11055
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11055
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.036
_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)+(0.0730P)²+0.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Rigid bond restraints
 C53, C54, C53, C52, C53, C58, C54, C55, C59, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(H59)=Sof(H60A)=Sof(H60B)=Sof(H53A)=Sof(H53B)=Sof(C64)=Sof(H64)=Sof(H54)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C65)=Sof(H65A)=Sof(H65B)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(H60)=Sof(H53)=Sof(H54A)=Sof(H54B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C58)=
 Sof(H58A)=Sof(H58B)=Sof(C55)=Sof(H55)=FVAR(1)
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(C3AA)=Sof(H3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=
 Sof(H5AA)=Sof(H5AB)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(C7AA)=Sof(H7AA)=
 Sof(H7AB)=Sof(C6AA)=Sof(H6AA)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C25)=Sof(H25)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C30)=Sof(H30)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C59(H59), C60(H60), C25(H25), C23(H23), C30(H30), C53(H53), C64(H64),
 C54(H54), C55(H55), C3AA(H3AA), C4AA(H4AA), C6AA(H6AA)
4.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B), C22(H22A,H22B), C28(H28A,H28B), C27(H27A,
 H27B), C24(H24A,H24B), C26(H26A,H26B), C53(H53A,H53B), C29(H29A,H29B),
 C54(H54A,H54B), C62(H62A,H62B), C63(H63A,H63B), C57(H57A,H57B), C56(H56A,H56B),
  C52(H52A,H52B), C61(H61A,H61B), C65(H65A,H65B), C58(H58A,H58B), C1AA(H1AA,
 H1AB), C2AA(H2AA,H2AB), C0AA(H0AA,H0AB), C5AA(H5AA,H5AB), C8AA(H8AA,H8AB),
 C7AA(H7AA,H7AB)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C44(H44), C17(H17), C47(H47), C48(H48), C32(H32),
 C35(H35), C11(H11), C41(H41), C2(H2), C5(H5), C33(H33), C10(H10), C38(H38),
 C9(H9), C34(H34), C8(H8), C40(H40), C39(H39), C4(H4), C3(H3)
;
_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
O1 O 0.15035(15) 1.05831(11) 0.47274(9) 0.0560(4) Uani 1 1 d . . . . .
O3 O 0.64782(14) 0.42220(11) 0.86584(10) 0.0580(4) Uani 1 1 d . . . . .
O2 O 0.35757(15) 1.11231(12) 0.66854(9) 0.0598(4) Uani 1 1 d . . . . .
N2 N 0.27261(14) 1.10826(11) 0.55164(9) 0.0375(3) Uani 1 1 d . . . . .
N4 N 0.54101(14) 0.36784(10) 0.77960(9) 0.0375(3) Uani 1 1 d . . . . .
N3 N 0.23587(15) 0.70513(10) 0.96542(10) 0.0401(3) Uani 1 1 d . . . . .
N1 N -0.01791(15) 0.77029(11) 0.74494(10) 0.0423(4) Uani 1 1 d . . . . .
O4 O 0.37586(17) 0.36319(15) 0.71439(15) 0.0939(7) Uani 1 1 d . . . . .
C49 C 0.55573(17) 0.42698(12) 0.83706(11) 0.0359(4) Uani 1 1 d . . . . .
C15 C 0.15447(16) 0.97768(12) 0.61802(10) 0.0333(3) Uani 1 1 d . . . . .
C14 C 0.07475(16) 0.90471(12) 0.63767(11) 0.0362(4) Uani 1 1 d . . . . .
H14 H 0.033363 0.893691 0.597709 0.043 Uiso 1 1 calc R . . . .
C19 C 0.18833(17) 1.05057(13) 0.53743(11) 0.0373(4) Uani 1 1 d . . . . .
C45 C 0.43397(16) 0.49783(11) 0.85672(11) 0.0338(3) Uani 1 1 d . . . . .
C43 C 0.27535(17) 0.62463(12) 0.91683(11) 0.0374(4) Uani 1 1 d . . . . .
C16 C 0.21461(16) 0.99545(12) 0.67713(11) 0.0350(4) Uani 1 1 d . . . . .
C13 C 0.05979(17) 0.84859(12) 0.72054(11) 0.0377(4) Uani 1 1 d . . . . .
C20 C 0.29161(18) 1.07763(13) 0.63619(11) 0.0390(4) Uani 1 1 d . . . . .
C36 C 0.21836(19) 0.86473(13) 0.98838(11) 0.0402(4) Uani 1 1 d . . . . .
C18 C 0.12030(18) 0.86701(13) 0.78043(12) 0.0420(4) Uani 1 1 d . . . . .
H18 H 0.107690 0.828741 0.835525 0.050 Uiso 1 1 calc R . . . .
C51 C 0.63801(16) 0.28377(12) 0.74434(11) 0.0340(4) Uani 1 1 d . . . . .
C31 C 0.30098(18) 0.78843(12) 0.94618(11) 0.0375(4) Uani 1 1 d . . . . .
C44 C 0.39801(17) 0.57025(12) 0.91039(11) 0.0361(4) Uani 1 1 d . . . . .
H44 H 0.453206 0.582320 0.940985 0.043 Uiso 1 1 calc R . . . .
C21 C 0.33708(16) 1.18970(12) 0.48774(11) 0.0362(4) Uani 1 1 d . . . . .
C17 C 0.19866(18) 0.94094(13) 0.75971(12) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.238921 0.953406 0.799722 0.050 Uiso 1 1 calc R . . . .
C46 C 0.35231(17) 0.47884(12) 0.81192(12) 0.0378(4) Uani 1 1 d . . . . .
C37 C 0.09816(19) 0.82673(13) 1.03595(12) 0.0422(4) Uani 1 1 d . . . . .
C42 C 0.11247(18) 0.72837(13) 1.02102(12) 0.0419(4) Uani 1 1 d . . . . .
C47 C 0.22945(19) 0.53043(14) 0.81934(14) 0.0478(5) Uani 1 1 d . . . . .
H47 H 0.174225 0.516645 0.789567 0.057 Uiso 1 1 calc R . . . .
C1 C 0.00733(18) 0.68566(13) 0.70475(12) 0.0427(4) Uani 1 1 d . . . . .
C12 C -0.11260(17) 0.75444(13) 0.82460(12) 0.0398(4) Uani 1 1 d . . . . .
C48 C 0.19177(19) 0.60350(13) 0.87287(13) 0.0452(4) Uani 1 1 d . . . . .
H48 H 0.109174 0.639265 0.879740 0.054 Uiso 1 1 calc R . . . .
C32 C 0.42429(19) 0.80136(14) 0.89361(13) 0.0462(4) Uani 1 1 d . . . . .
H32 H 0.478273 0.750342 0.865613 0.055 Uiso 1 1 calc R . . . .
C50 C 0.41898(18) 0.39757(14) 0.76102(13) 0.0454(4) Uani 1 1 d . . . . .
C35 C 0.2619(2) 0.95580(14) 0.97835(14) 0.0522(5) Uani 1 1 d . . . . .
H35 H 0.208824 1.007138 1.006334 0.063 Uiso 1 1 calc R . . . .
C6 C -0.07160(18) 0.61587(13) 0.75794(13) 0.0442(4) Uani 1 1 d . . . . .
C11 C -0.1698(2) 0.81782(15) 0.88601(13) 0.0503(5) Uani 1 1 d . . . . .
H11 H -0.145670 0.880522 0.878594 0.060 Uiso 1 1 calc R . . . .
C7 C -0.14880(18) 0.65993(13) 0.83407(12) 0.0421(4) Uani 1 1 d . . . . .
C41 C 0.0175(2) 0.66825(16) 1.06229(14) 0.0560(5) Uani 1 1 d . . . . .
H41 H 0.027790 0.602923 1.052639 0.067 Uiso 1 1 calc R . . . .
C2 C 0.0971(2) 0.66480(17) 0.62690(15) 0.0574(5) Uani 1 1 d . . . . .
H2 H 0.149642 0.711046 0.591887 0.069 Uiso 1 1 calc R . . . .
C5 C -0.0608(2) 0.52361(15) 0.73258(16) 0.0571(5) Uani 1 1 d . . . . .
H5 H -0.112374 0.476580 0.767284 0.069 Uiso 1 1 calc R . . . .
C33 C 0.4644(2) 0.89250(16) 0.88412(15) 0.0581(5) Uani 1 1 d . . . . .
H33 H 0.546681 0.903185 0.848642 0.070 Uiso 1 1 calc R . . . .
C10 C -0.2638(2) 0.78460(17) 0.95859(14) 0.0594(6) Uani 1 1 d . . . . .
H10 H -0.303434 0.825347 1.001370 0.071 Uiso 1 1 calc R . . . .
C38 C -0.0161(2) 0.86600(17) 1.09205(14) 0.0545(5) Uani 1 1 d . . . . .
H38 H -0.027915 0.931475 1.101593 0.065 Uiso 1 1 calc R . . . .
C9 C -0.3005(2) 0.69136(18) 0.96907(15) 0.0620(6) Uani 1 1 d . . . . .
H9 H -0.364648 0.671133 1.018669 0.074 Uiso 1 1 calc R . . . .
C34 C 0.3849(2) 0.96850(16) 0.92630(16) 0.0618(6) Uani 1 1 d . . . . .
H34 H 0.415063 1.028921 0.919364 0.074 Uiso 1 1 calc R . . . .
C8 C -0.2447(2) 0.62861(16) 0.90840(14) 0.0538(5) Uani 1 1 d . . . . .
H8 H -0.270072 0.566249 0.916419 0.065 Uiso 1 1 calc R . . . .
C40 C -0.0936(2) 0.70922(19) 1.11853(16) 0.0663(6) Uani 1 1 d . . . . .
H40 H -0.158838 0.670211 1.147662 0.080 Uiso 1 1 calc R . . . .
C39 C -0.1106(2) 0.80679(19) 1.13282(15) 0.0642(6) Uani 1 1 d . . . . .
H39 H -0.187098 0.832208 1.170545 0.077 Uiso 1 1 calc R . . . .
C4 C 0.0273(3) 0.50332(18) 0.65553(19) 0.0730(7) Uani 1 1 d . . . . .
H4 H 0.034987 0.441997 0.637738 0.088 Uiso 1 1 calc R . . . .
C3 C 0.1051(3) 0.5728(2) 0.60364(18) 0.0736(7) Uani 1 1 d . . . . .
H3 H 0.164193 0.556887 0.551744 0.088 Uiso 1 1 calc R . . . .
C59 C 0.8856(3) 0.1953(2) 0.7067(2) 0.0758(7) Uani 1 1 d . U . . .
H59 H 0.974915 0.195525 0.708893 0.091 Uiso 0.505(3) 1 calc R . P A 2
H59A H 0.972211 0.161529 0.684528 0.091 Uiso 0.495(3) 1 calc R . P A 1
H59B H 0.895242 0.246189 0.737491 0.091 Uiso 0.495(3) 1 calc R . P A 1
C60 C 0.8164(3) 0.1252(3) 0.77192(19) 0.0944(10) Uani 1 1 d . . . . .
H60A H 0.798958 0.148904 0.827803 0.113 Uiso 0.505(3) 1 calc R . P A 2
H60B H 0.875791 0.064157 0.774646 0.113 Uiso 0.505(3) 1 calc R . P A 2
H60 H 0.864323 0.085842 0.812776 0.113 Uiso 0.495(3) 1 calc R . P A 1
C22 C 0.4839(2) 1.16126(19) 0.46816(17) 0.0451(7) Uani 0.749(3) 1 d . . P B 1
H22A H 0.508794 1.101649 0.440631 0.054 Uiso 0.749(3) 1 calc R . P B 1
H22B H 0.509635 1.147486 0.522670 0.054 Uiso 0.749(3) 1 calc R . P B 1
C25 C 0.3675(8) 1.2948(7) 0.3388(6) 0.067(3) Uani 0.749(3) 1 d . . P B 1
H25 H 0.342995 1.307298 0.283189 0.080 Uiso 0.749(3) 1 calc R . P B 1
C28 C 0.5174(6) 1.3359(5) 0.4499(5) 0.0621(12) Uani 0.749(3) 1 d . . P B 1
H28A H 0.564139 1.388313 0.412316 0.074 Uiso 0.749(3) 1 calc R . P B 1
H28B H 0.541438 1.322860 0.505011 0.074 Uiso 0.749(3) 1 calc R . P B 1
C27 C 0.2977(3) 1.28616(19) 0.52859(19) 0.0544(8) Uani 0.749(3) 1 d . . P B 1
H27A H 0.317249 1.275207 0.585128 0.065 Uiso 0.749(3) 1 calc R . P B 1
H27B H 0.204990 1.306389 0.537847 0.065 Uiso 0.749(3) 1 calc R . P B 1
C23 C 0.5543(4) 1.2450(3) 0.4071(3) 0.0537(9) Uani 0.749(3) 1 d . . P B 1
H23 H 0.648385 1.225311 0.396043 0.064 Uiso 0.749(3) 1 calc R . P B 1
C24 C 0.5177(4) 1.2626(3) 0.3209(2) 0.0634(10) Uani 0.749(3) 1 d . . P B 1
H24A H 0.541954 1.202496 0.294104 0.076 Uiso 0.749(3) 1 calc R . P B 1
H24B H 0.563509 1.313983 0.280840 0.076 Uiso 0.749(3) 1 calc R . P B 1
C30 C 0.3727(5) 1.3689(4) 0.4669(3) 0.0647(12) Uani 0.749(3) 1 d . . P B 1
H30 H 0.349560 1.429632 0.493913 0.078 Uiso 0.749(3) 1 calc R . P B 1
C26 C 0.3005(3) 1.2094(2) 0.39919(17) 0.0527(8) Uani 0.749(3) 1 d . . P B 1
H26A H 0.327107 1.150130 0.371139 0.063 Uiso 0.749(3) 1 calc R . P B 1
H26B H 0.207084 1.225820 0.409616 0.063 Uiso 0.749(3) 1 calc R . P B 1
C53 C 0.6848(3) 0.1171(3) 0.6716(2) 0.0940(8) Uani 1 1 d . U . . .
H53A H 0.707176 0.053454 0.650610 0.113 Uiso 0.505(3) 1 calc R . P A 2
H53B H 0.594220 0.139000 0.672916 0.113 Uiso 0.505(3) 1 calc R . P A 2
H53 H 0.649500 0.070643 0.648521 0.113 Uiso 0.495(3) 1 calc R . P A 1
C29 C 0.3332(5) 1.3874(3) 0.3801(3) 0.0751(12) Uani 0.749(3) 1 d . . P B 1
H29A H 0.240380 1.408544 0.391290 0.090 Uiso 0.749(3) 1 calc R . P B 1
H29B H 0.377681 1.439574 0.340334 0.090 Uiso 0.749(3) 1 calc R . P B 1
C64 C 0.6932(7) 0.0986(4) 0.7671(5) 0.0701(17) Uani 0.505(3) 1 d . . P A 2
H64 H 0.672124 0.033863 0.799487 0.084 Uiso 0.505(3) 1 calc R . P A 2
C54 C 0.7580(4) 0.1837(3) 0.6072(2) 0.1063(10) Uani 1 1 d . U . . .
H54 H 0.760825 0.177516 0.546912 0.128 Uiso 0.505(3) 1 calc R . P A 2
H54A H 0.697375 0.229044 0.579578 0.128 Uiso 0.495(3) 1 calc R . P A 1
H54B H 0.814542 0.145542 0.562680 0.128 Uiso 0.495(3) 1 calc R . P A 1
C62 C 0.5988(4) 0.1884(3) 0.8029(3) 0.0519(11) Uani 0.505(3) 1 d . . P A 2
H62A H 0.510727 0.181699 0.804144 0.062 Uiso 0.505(3) 1 calc R . P A 2
H62B H 0.601200 0.190488 0.862395 0.062 Uiso 0.505(3) 1 calc R . P A 2
C63 C 0.7803(4) 0.2896(3) 0.7458(3) 0.0577(12) Uani 0.505(3) 1 d . U P A 2
H63A H 0.781748 0.290552 0.805732 0.069 Uiso 0.505(3) 1 calc R . P A 2
H63B H 0.807166 0.351078 0.711095 0.069 Uiso 0.505(3) 1 calc R . P A 2
C57 C 0.6991(5) 0.2260(3) 0.8143(3) 0.0584(13) Uani 0.495(3) 1 d . . P A 1
H57A H 0.632331 0.200038 0.863841 0.070 Uiso 0.495(3) 1 calc R . P A 1
H57B H 0.741637 0.269222 0.834722 0.070 Uiso 0.495(3) 1 calc R . P A 1
C56 C 0.7389(4) 0.3294(3) 0.6673(3) 0.0554(12) Uani 0.495(3) 1 d . . P A 1
H56A H 0.778522 0.375618 0.686550 0.066 Uiso 0.495(3) 1 calc R . P A 1
H56B H 0.697866 0.365364 0.622288 0.066 Uiso 0.495(3) 1 calc R . P A 1
C52 C 0.5746(5) 0.2129(3) 0.7117(4) 0.0691(13) Uani 0.495(3) 1 d . U P A 1
H52A H 0.535422 0.249237 0.665854 0.083 Uiso 0.495(3) 1 calc R . P A 1
H52B H 0.506065 0.186754 0.759732 0.083 Uiso 0.495(3) 1 calc R . P A 1
C61 C 0.6422(5) 0.2811(4) 0.6505(3) 0.0721(17) Uani 0.505(3) 1 d . . P A 2
H61A H 0.664019 0.343644 0.615424 0.087 Uiso 0.505(3) 1 calc R . P A 2
H61B H 0.557045 0.272501 0.647194 0.087 Uiso 0.505(3) 1 calc R . P A 2
C65 C 0.8706(6) 0.1960(5) 0.6172(4) 0.080(2) Uani 0.505(3) 1 d . . P A 2
H65A H 0.893156 0.258609 0.582719 0.096 Uiso 0.505(3) 1 calc R . P A 2
H65B H 0.935242 0.144579 0.590907 0.096 Uiso 0.505(3) 1 calc R . P A 2
C58 C 0.7421(8) 0.0737(5) 0.7431(5) 0.0751(16) Uani 0.495(3) 1 d . U P A 1
H58A H 0.671715 0.054949 0.793413 0.090 Uiso 0.495(3) 1 calc R . P A 1
H58B H 0.796062 0.012876 0.726811 0.090 Uiso 0.495(3) 1 calc R . P A 1
C55 C 0.8429(7) 0.2469(5) 0.6300(4) 0.0774(11) Uani 0.495(3) 1 d . U P A 1
H55 H 0.912884 0.270119 0.580223 0.093 Uiso 0.495(3) 1 calc R . P A 1
C1AA C 0.4192(8) 1.1394(6) 0.4087(5) 0.052(2) Uani 0.251(3) 1 d . . P B 2
H1AA H 0.487501 1.090899 0.425194 0.063 Uiso 0.251(3) 1 calc R . P B 2
H1AB H 0.365323 1.106053 0.387592 0.063 Uiso 0.251(3) 1 calc R . P B 2
C2AA C 0.4312(9) 1.2314(6) 0.5227(5) 0.056(2) Uani 0.251(3) 1 d . . P B 2
H2AA H 0.500861 1.180241 0.533486 0.067 Uiso 0.251(3) 1 calc R . P B 2
H2AB H 0.385968 1.257257 0.577149 0.067 Uiso 0.251(3) 1 calc R . P B 2
C0AA C 0.2324(9) 1.2657(7) 0.4667(7) 0.065(3) Uani 0.251(3) 1 d . . P B 2
H0AA H 0.184520 1.296490 0.518191 0.078 Uiso 0.251(3) 1 calc R . P B 2
H0AB H 0.172498 1.235842 0.448024 0.078 Uiso 0.251(3) 1 calc R . P B 2
C3AA C 0.2946(11) 1.3433(11) 0.3929(10) 0.074(4) Uani 0.251(3) 1 d . . P B 2
H3AA H 0.228308 1.392151 0.372535 0.089 Uiso 0.251(3) 1 calc R . P B 2
C4AA C 0.4767(12) 1.2188(10) 0.3386(7) 0.066(3) Uani 0.251(3) 1 d . . P B 2
H4AA H 0.524790 1.189282 0.285659 0.079 Uiso 0.251(3) 1 calc R . P B 2
C5AA C 0.5657(15) 1.2643(13) 0.3674(10) 0.071(4) Uani 0.251(3) 1 d . . P B 2
H5AA H 0.606077 1.312907 0.320477 0.085 Uiso 0.251(3) 1 calc R . P B 2
H5AB H 0.633646 1.214209 0.382538 0.085 Uiso 0.251(3) 1 calc R . P B 2
C8AA C 0.384(3) 1.291(2) 0.3185(19) 0.069(7) Uani 0.251(3) 1 d . . P B 2
H8AA H 0.330596 1.262082 0.293074 0.083 Uiso 0.251(3) 1 calc R . P B 2
H8AB H 0.426356 1.340150 0.273441 0.083 Uiso 0.251(3) 1 calc R . P B 2
C7AA C 0.369(3) 1.3888(14) 0.4327(12) 0.105(8) Uani 0.251(3) 1 d . . P B 2
H7AA H 0.314403 1.409103 0.487638 0.125 Uiso 0.251(3) 1 calc R . P B 2
H7AB H 0.399135 1.447261 0.394010 0.125 Uiso 0.251(3) 1 calc R . P B 2
C6AA C 0.486(2) 1.316(2) 0.4501(15) 0.083(7) Uani 0.251(3) 1 d . . P B 2
H6AA H 0.543107 1.348814 0.469695 0.099 Uiso 0.251(3) 1 calc R . 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
O1 C19 1.205(2) . ?
O3 C49 1.203(2) . ?
O2 C20 1.202(2) . ?
N2 C19 1.407(2) . ?
N2 C20 1.408(2) . ?
N2 C21 1.502(2) . ?
N4 C49 1.403(2) . ?
N4 C51 1.501(2) . ?
N4 C50 1.413(2) . ?
N3 C43 1.415(2) . ?
N3 C31 1.402(2) . ?
N3 C42 1.399(2) . ?
N1 C13 1.423(2) . ?
N1 C1 1.392(2) . ?
N1 C12 1.399(2) . ?
O4 C50 1.193(2) . ?
C49 C45 1.490(2) . ?
C15 C14 1.382(2) . ?
C15 C19 1.485(2) . ?
C15 C16 1.375(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.392(2) . ?
C45 C44 1.377(2) . ?
C45 C46 1.377(2) . ?
C43 C44 1.393(2) . ?
C43 C48 1.396(3) . ?
C16 C20 1.475(2) . ?
C16 C17 1.379(2) . ?
C13 C18 1.392(3) . ?
C36 C31 1.401(2) . ?
C36 C37 1.443(3) . ?
C36 C35 1.393(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.381(2) . ?
C51 C62 1.525(4) . ?
C51 C63 1.567(4) . ?
C51 C57 1.499(4) . ?
C51 C56 1.518(4) . ?
C51 C52 1.537(4) . ?
C51 C61 1.502(4) . ?
C31 C32 1.383(3) . ?
C44 H44 0.9300 . ?
C21 C22 1.524(3) . ?
C21 C27 1.539(3) . ?
C21 C26 1.548(3) . ?
C21 C1AA 1.532(8) . ?
C21 C2AA 1.536(8) . ?
C21 C0AA 1.475(9) . ?
C17 H17 0.9300 . ?
C46 C47 1.378(3) . ?
C46 C50 1.475(2) . ?
C37 C42 1.404(2) . ?
C37 C38 1.394(3) . ?
C42 C41 1.380(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(3) . ?
C1 C6 1.403(2) . ?
C1 C2 1.388(3) . ?
C12 C11 1.381(3) . ?
C12 C7 1.405(2) . ?
C48 H48 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.377(3) . ?
C6 C7 1.441(3) . ?
C6 C5 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(3) . ?
C7 C8 1.396(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.382(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(3) . ?
C34 H34 0.9300 . ?
C8 H8 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.387(3) . ?
C39 H39 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.427(4) . ?
C59 C63 1.664(5) . ?
C59 C65 1.492(7) . ?
C59 C55 1.459(8) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60 0.9800 . ?
C60 C64 1.475(8) . ?
C60 C57 1.805(5) . ?
C60 C58 1.385(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(4) . ?
C25 H25 0.9800 . ?
C25 C24 1.565(10) . ?
C25 C26 1.532(9) . ?
C25 C29 1.496(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C23 1.487(9) . ?
C28 C30 1.514(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.551(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.514(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C29 1.538(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53 0.9800 . ?
C53 C64 1.535(8) . ?
C53 C54 1.409(5) . ?
C53 C52 1.708(6) . ?
C53 C58 1.445(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C64 H64 0.9800 . ?
C64 C62 1.550(7) . ?
C54 H54 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C61 1.768(6) . ?
C54 C65 1.321(8) . ?
C54 C55 1.535(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.532(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C55 H55 0.9800 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C4AA 1.500(15) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C6AA 1.557(19) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C3AA 1.530(14) . ?
C3AA H3AA 0.9800 . ?
C3AA C8AA 1.52(3) . ?
C3AA C7AA 1.45(3) . ?
C4AA H4AA 0.9800 . ?
C4AA C5AA 1.46(2) . ?
C4AA C8AA 1.35(3) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C5AA C6AA 1.58(3) . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C7AA C6AA 1.54(3) . ?
C6AA H6AA 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
C19 N2 C20 109.93(13) . . ?
C19 N2 C21 126.77(14) . . ?
C20 N2 C21 123.29(13) . . ?
C49 N4 C51 125.61(14) . . ?
C49 N4 C50 109.83(14) . . ?
C50 N4 C51 124.54(13) . . ?
C31 N3 C43 123.77(14) . . ?
C42 N3 C43 125.86(15) . . ?
C42 N3 C31 108.10(14) . . ?
C1 N1 C13 125.51(15) . . ?
C1 N1 C12 108.11(14) . . ?
C12 N1 C13 124.80(15) . . ?
O3 C49 N4 127.37(16) . . ?
O3 C49 C45 125.87(16) . . ?
N4 C49 C45 106.76(14) . . ?
C14 C15 C19 129.79(15) . . ?
C16 C15 C14 122.23(15) . . ?
C16 C15 C19 107.95(14) . . ?
C15 C14 H14 121.8 . . ?
C15 C14 C13 116.37(15) . . ?
C13 C14 H14 121.8 . . ?
O1 C19 N2 127.07(16) . . ?
O1 C19 C15 126.22(16) . . ?
N2 C19 C15 106.71(14) . . ?
C44 C45 C49 130.14(16) . . ?
C46 C45 C49 108.03(14) . . ?
C46 C45 C44 121.81(16) . . ?
C44 C43 N3 120.09(16) . . ?
C44 C43 C48 120.85(16) . . ?
C48 C43 N3 119.00(16) . . ?
C15 C16 C20 108.67(14) . . ?
C15 C16 C17 121.59(15) . . ?
C17 C16 C20 129.74(16) . . ?
C14 C13 N1 119.81(16) . . ?
C14 C13 C18 121.30(15) . . ?
C18 C13 N1 118.89(15) . . ?
O2 C20 N2 126.39(16) . . ?
O2 C20 C16 126.89(16) . . ?
N2 C20 C16 106.72(14) . . ?
C31 C36 C37 107.16(15) . . ?
C35 C36 C31 119.30(18) . . ?
C35 C36 C37 133.54(18) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.38(16) . . ?
C17 C18 H18 119.3 . . ?
N4 C51 C62 107.64(18) . . ?
N4 C51 C63 113.77(19) . . ?
N4 C51 C57 110.22(19) . . ?
N4 C51 C56 106.61(19) . . ?
N4 C51 C52 111.7(2) . . ?
N4 C51 C61 110.7(2) . . ?
C62 C51 C63 106.8(3) . . ?
C57 C51 C56 111.1(3) . . ?
C57 C51 C52 108.4(3) . . ?
C56 C51 C52 108.8(3) . . ?
C61 C51 C62 111.3(3) . . ?
C61 C51 C63 106.6(3) . . ?
C36 C31 N3 108.84(15) . . ?
C32 C31 N3 129.35(16) . . ?
C32 C31 C36 121.79(16) . . ?
C45 C44 C43 117.06(16) . . ?
C45 C44 H44 121.5 . . ?
C43 C44 H44 121.5 . . ?
N2 C21 C22 108.81(15) . . ?
N2 C21 C27 109.28(15) . . ?
N2 C21 C26 113.39(15) . . ?
N2 C21 C1AA 104.5(3) . . ?
N2 C21 C2AA 112.7(3) . . ?
C22 C21 C27 109.64(19) . . ?
C22 C21 C26 107.61(18) . . ?
C27 C21 C26 108.1(2) . . ?
C1AA C21 C2AA 106.9(5) . . ?
C0AA C21 N2 106.9(3) . . ?
C0AA C21 C1AA 113.0(6) . . ?
C0AA C21 C2AA 112.6(6) . . ?
C16 C17 C18 117.13(16) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C45 C46 C47 121.76(16) . . ?
C45 C46 C50 108.43(15) . . ?
C47 C46 C50 129.80(17) . . ?
C42 C37 C36 107.00(16) . . ?
C38 C37 C36 133.46(18) . . ?
C38 C37 C42 119.46(19) . . ?
N3 C42 C37 108.88(16) . . ?
C41 C42 N3 129.26(17) . . ?
C41 C42 C37 121.73(18) . . ?
C46 C47 H47 121.4 . . ?
C46 C47 C48 117.21(17) . . ?
C48 C47 H47 121.4 . . ?
N1 C1 C6 109.16(16) . . ?
C2 C1 N1 129.31(17) . . ?
C2 C1 C6 121.49(18) . . ?
N1 C12 C7 108.80(16) . . ?
C11 C12 N1 129.02(16) . . ?
C11 C12 C7 122.15(17) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.26(17) . . ?
C47 C48 H48 119.4 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.70(19) . . ?
C33 C32 H32 121.2 . . ?
N4 C50 C46 106.93(15) . . ?
O4 C50 N4 127.20(18) . . ?
O4 C50 C46 125.86(18) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.89(19) . . ?
C34 C35 H35 120.6 . . ?
C1 C6 C7 106.94(15) . . ?
C5 C6 C1 119.72(19) . . ?
C5 C6 C7 133.30(18) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 C12 117.42(18) . . ?
C10 C11 H11 121.3 . . ?
C12 C7 C6 106.98(16) . . ?
C8 C7 C12 118.96(18) . . ?
C8 C7 C6 134.06(17) . . ?
C42 C41 H41 121.4 . . ?
C42 C41 C40 117.2(2) . . ?
C40 C41 H41 121.4 . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 H2 121.4 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
C35 C34 C33 120.89(19) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.65(18) . . ?
C9 C8 H8 120.7 . . ?
C41 C40 H40 119.0 . . ?
C41 C40 C39 121.9(2) . . ?
C39 C40 H40 119.0 . . ?
C38 C39 C40 120.7(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
H59A C59 H59B 106.4 . . ?
C60 C59 H59 114.7 . . ?
C60 C59 H59A 106.3 . . ?
C60 C59 H59B 106.3 . . ?
C60 C59 C63 91.8(3) . . ?
C60 C59 C65 113.3(4) . . ?
C60 C59 C55 124.0(4) . . ?
C63 C59 H59 114.7 . . ?
C65 C59 H59 114.7 . . ?
C65 C59 C63 105.2(3) . . ?
C55 C59 H59A 106.3 . . ?
C55 C59 H59B 106.3 . . ?
C59 C60 H60A 106.8 . . ?
C59 C60 H60B 106.8 . . ?
C59 C60 H60 115.4 . . ?
C59 C60 C64 122.1(4) . . ?
C59 C60 C57 89.1(3) . . ?
H60A C60 H60B 106.6 . . ?
C64 C60 H60A 106.8 . . ?
C64 C60 H60B 106.8 . . ?
C57 C60 H60 115.4 . . ?
C58 C60 C59 115.6(4) . . ?
C58 C60 H60 115.4 . . ?
C58 C60 C57 102.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.7(2) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C24 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?
C26 C25 C24 107.5(6) . . ?
C29 C25 H25 109.6 . . ?
C29 C25 C24 108.6(6) . . ?
C29 C25 C26 111.9(6) . . ?
H28A C28 H28B 108.1 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C23 C28 C30 110.4(4) . . ?
C30 C28 H28A 109.6 . . ?
C30 C28 H28B 109.6 . . ?
C21 C27 H27A 109.7 . . ?
C21 C27 H27B 109.7 . . ?
C21 C27 C30 110.0(3) . . ?
H27A C27 H27B 108.2 . . ?
C30 C27 H27A 109.7 . . ?
C30 C27 H27B 109.7 . . ?
C22 C23 H23 109.2 . . ?
C28 C23 C22 109.4(4) . . ?
C28 C23 H23 109.2 . . ?
C28 C23 C24 111.0(4) . . ?
C24 C23 C22 108.8(3) . . ?
C24 C23 H23 109.2 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C23 C24 C25 109.0(4) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C28 C30 C27 109.7(4) . . ?
C28 C30 H30 109.8 . . ?
C28 C30 C29 109.9(5) . . ?
C27 C30 H30 109.8 . . ?
C29 C30 C27 107.7(4) . . ?
C29 C30 H30 109.8 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.1(4) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
H53A C53 H53B 106.7 . . ?
C64 C53 H53A 106.9 . . ?
C64 C53 H53B 106.9 . . ?
C54 C53 H53A 106.9 . . ?
C54 C53 H53B 106.9 . . ?
C54 C53 H53 114.9 . . ?
C54 C53 C64 121.7(3) . . ?
C54 C53 C52 90.9(3) . . ?
C54 C53 C58 114.4(4) . . ?
C52 C53 H53 114.9 . . ?
C58 C53 H53 114.9 . . ?
C58 C53 C52 103.9(4) . . ?
C25 C29 C30 110.1(4) . . ?
C25 C29 H29A 109.6 . . ?
C25 C29 H29B 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C60 C64 C53 110.3(4) . . ?
C60 C64 H64 114.9 . . ?
C60 C64 C62 99.5(4) . . ?
C53 C64 H64 114.9 . . ?
C53 C64 C62 100.4(4) . . ?
C62 C64 H64 114.9 . . ?
C53 C54 H54 113.9 . . ?
C53 C54 H54A 106.8 . . ?
C53 C54 H54B 106.8 . . ?
C53 C54 C61 87.9(3) . . ?
C53 C54 C55 121.9(3) . . ?
H54A C54 H54B 106.7 . . ?
C61 C54 H54 113.9 . . ?
C65 C54 C53 117.3(4) . . ?
C65 C54 H54 113.9 . . ?
C65 C54 C61 107.0(4) . . ?
C55 C54 H54A 106.8 . . ?
C55 C54 H54B 106.8 . . ?
C51 C62 C64 109.7(3) . . ?
C51 C62 H62A 109.7 . . ?
C51 C62 H62B 109.7 . . ?
C64 C62 H62A 109.7 . . ?
C64 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C51 C63 C59 112.7(3) . . ?
C51 C63 H63A 109.0 . . ?
C51 C63 H63B 109.0 . . ?
C59 C63 H63A 109.0 . . ?
C59 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C51 C57 C60 110.3(3) . . ?
C51 C57 H57A 109.6 . . ?
C51 C57 H57B 109.6 . . ?
C60 C57 H57A 109.6 . . ?
C60 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C51 C56 H56A 109.9 . . ?
C51 C56 H56B 109.9 . . ?
C51 C56 C55 109.0(4) . . ?
H56A C56 H56B 108.3 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C51 C52 C53 111.7(3) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C51 C61 C54 111.4(3) . . ?
C51 C61 H61A 109.4 . . ?
C51 C61 H61B 109.4 . . ?
C54 C61 H61A 109.4 . . ?
C54 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C59 C65 H65A 107.3 . . ?
C59 C65 H65B 107.3 . . ?
C54 C65 C59 120.2(4) . . ?
C54 C65 H65A 107.3 . . ?
C54 C65 H65B 107.3 . . ?
H65A C65 H65B 106.9 . . ?
C60 C58 C53 121.5(5) . . ?
C60 C58 H58A 106.9 . . ?
C60 C58 H58B 106.9 . . ?
C53 C58 H58A 106.9 . . ?
C53 C58 H58B 106.9 . . ?
H58A C58 H58B 106.7 . . ?
C59 C55 C54 109.1(5) . . ?
C59 C55 C56 102.9(4) . . ?
C59 C55 H55 114.4 . . ?
C54 C55 H55 114.4 . . ?
C56 C55 C54 100.2(5) . . ?
C56 C55 H55 114.4 . . ?
C21 C1AA H1AA 110.3 . . ?
C21 C1AA H1AB 110.3 . . ?
H1AA C1AA H1AB 108.5 . . ?
C4AA C1AA C21 107.3(7) . . ?
C4AA C1AA H1AA 110.3 . . ?
C4AA C1AA H1AB 110.3 . . ?
C21 C2AA H2AA 110.6 . . ?
C21 C2AA H2AB 110.6 . . ?
C21 C2AA C6AA 105.9(8) . . ?
H2AA C2AA H2AB 108.7 . . ?
C6AA C2AA H2AA 110.6 . . ?
C6AA C2AA H2AB 110.6 . . ?
C21 C0AA H0AA 110.1 . . ?
C21 C0AA H0AB 110.1 . . ?
C21 C0AA C3AA 108.1(7) . . ?
H0AA C0AA H0AB 108.4 . . ?
C3AA C0AA H0AA 110.1 . . ?
C3AA C0AA H0AB 110.1 . . ?
C0AA C3AA H3AA 111.2 . . ?
C8AA C3AA C0AA 108.6(14) . . ?
C8AA C3AA H3AA 111.2 . . ?
C7AA C3AA C0AA 104.0(12) . . ?
C7AA C3AA H3AA 111.2 . . ?
C7AA C3AA C8AA 110.4(17) . . ?
C1AA C4AA H4AA 108.9 . . ?
C5AA C4AA C1AA 110.6(10) . . ?
C5AA C4AA H4AA 108.9 . . ?
C8AA C4AA C1AA 111.5(15) . . ?
C8AA C4AA H4AA 108.9 . . ?
C8AA C4AA C5AA 108.0(17) . . ?
C4AA C5AA H5AA 110.0 . . ?
C4AA C5AA H5AB 110.0 . . ?
C4AA C5AA C6AA 108.6(11) . . ?
H5AA C5AA H5AB 108.4 . . ?
C6AA C5AA H5AA 110.0 . . ?
C6AA C5AA H5AB 110.0 . . ?
C3AA C8AA H8AA 108.0 . . ?
C3AA C8AA H8AB 108.0 . . ?
C4AA C8AA C3AA 117(2) . . ?
C4AA C8AA H8AA 108.0 . . ?
C4AA C8AA H8AB 108.0 . . ?
H8AA C8AA H8AB 107.2 . . ?
C3AA C7AA H7AA 109.6 . . ?
C3AA C7AA H7AB 109.6 . . ?
C3AA C7AA C6AA 110.3(16) . . ?
H7AA C7AA H7AB 108.1 . . ?
C6AA C7AA H7AA 109.6 . . ?
C6AA C7AA H7AB 109.6 . . ?
C2AA C6AA C5AA 106.1(18) . . ?
C2AA C6AA H6AA 110.4 . . ?
C5AA C6AA H6AA 110.4 . . ?
C7AA C6AA C2AA 106.9(16) . . ?
C7AA C6AA C5AA 112.5(16) . . ?
C7AA C6AA H6AA 110.4 . . ?

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
O3 C49 C45 C44 -0.9(3) . . . . ?
O3 C49 C45 C46 -179.40(18) . . . . ?
N2 C21 C22 C23 -176.8(3) . . . . ?
N2 C21 C27 C30 175.1(3) . . . . ?
N2 C21 C26 C25 178.7(4) . . . . ?
N2 C21 C1AA C4AA 174.8(6) . . . . ?
N2 C21 C2AA C6AA -178.7(14) . . . . ?
N2 C21 C0AA C3AA -172.8(8) . . . . ?
N4 C49 C45 C44 178.81(16) . . . . ?
N4 C49 C45 C46 0.33(18) . . . . ?
N4 C51 C62 C64 177.9(4) . . . . ?
N4 C51 C63 C59 179.8(2) . . . . ?
N4 C51 C57 C60 -179.7(2) . . . . ?
N4 C51 C56 C55 178.5(4) . . . . ?
N4 C51 C52 C53 -179.9(3) . . . . ?
N4 C51 C61 C54 179.0(3) . . . . ?
N3 C43 C44 C45 -175.19(14) . . . . ?
N3 C43 C48 C47 175.19(17) . . . . ?
N3 C31 C32 C33 178.64(18) . . . . ?
N3 C42 C41 C40 176.1(2) . . . . ?
N1 C13 C18 C17 178.86(17) . . . . ?
N1 C1 C6 C7 0.1(2) . . . . ?
N1 C1 C6 C5 -178.05(18) . . . . ?
N1 C1 C2 C3 177.7(2) . . . . ?
N1 C12 C11 C10 178.4(2) . . . . ?
N1 C12 C7 C6 1.0(2) . . . . ?
N1 C12 C7 C8 -178.70(17) . . . . ?
C49 N4 C51 C62 95.7(3) . . . . ?
C49 N4 C51 C63 -22.5(3) . . . . ?
C49 N4 C51 C57 39.0(3) . . . . ?
C49 N4 C51 C56 -81.7(3) . . . . ?
C49 N4 C51 C52 159.6(3) . . . . ?
C49 N4 C51 C61 -142.5(3) . . . . ?
C49 N4 C50 O4 179.7(2) . . . . ?
C49 N4 C50 C46 -1.4(2) . . . . ?
C49 C45 C44 C43 -178.98(16) . . . . ?
C49 C45 C46 C47 177.74(17) . . . . ?
C49 C45 C46 C50 -1.19(19) . . . . ?
C15 C14 C13 N1 -178.33(15) . . . . ?
C15 C14 C13 C18 1.2(3) . . . . ?
C15 C16 C20 O2 -179.34(19) . . . . ?
C15 C16 C20 N2 0.9(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C14 C15 C19 O1 -0.2(3) . . . . ?
C14 C15 C19 N2 179.71(17) . . . . ?
C14 C15 C16 C20 -179.79(16) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C13 C18 C17 -0.7(3) . . . . ?
C19 N2 C20 O2 -179.54(19) . . . . ?
C19 N2 C20 C16 0.18(19) . . . . ?
C19 N2 C21 C22 -118.5(2) . . . . ?
C19 N2 C21 C27 121.8(2) . . . . ?
C19 N2 C21 C26 1.2(3) . . . . ?
C19 N2 C21 C1AA -59.8(4) . . . . ?
C19 N2 C21 C2AA -175.5(4) . . . . ?
C19 N2 C21 C0AA 60.2(5) . . . . ?
C19 C15 C14 C13 -178.67(17) . . . . ?
C19 C15 C16 C20 -1.63(19) . . . . ?
C19 C15 C16 C17 178.27(16) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C45 C46 C50 N4 1.6(2) . . . . ?
C45 C46 C50 O4 -179.5(2) . . . . ?
C43 N3 C31 C36 162.85(16) . . . . ?
C43 N3 C31 C32 -15.6(3) . . . . ?
C43 N3 C42 C37 -162.31(16) . . . . ?
C43 N3 C42 C41 21.8(3) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
C16 C15 C19 O1 -178.19(19) . . . . ?
C16 C15 C19 N2 1.73(19) . . . . ?
C13 N1 C1 C6 166.66(17) . . . . ?
C13 N1 C1 C2 -10.9(3) . . . . ?
C13 N1 C12 C11 14.9(3) . . . . ?
C13 N1 C12 C7 -167.22(17) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C20 N2 C19 O1 178.78(19) . . . . ?
C20 N2 C19 C15 -1.14(19) . . . . ?
C20 N2 C21 C22 60.3(2) . . . . ?
C20 N2 C21 C27 -59.4(2) . . . . ?
C20 N2 C21 C26 179.96(19) . . . . ?
C20 N2 C21 C1AA 119.0(4) . . . . ?
C20 N2 C21 C2AA 3.2(5) . . . . ?
C20 N2 C21 C0AA -121.0(5) . . . . ?
C20 C16 C17 C18 -179.65(18) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C36 C37 C42 N3 -0.7(2) . . . . ?
C36 C37 C42 C41 175.51(18) . . . . ?
C36 C37 C38 C39 -174.9(2) . . . . ?
C36 C35 C34 C33 0.3(3) . . . . ?
C51 N4 C49 O3 1.8(3) . . . . ?
C51 N4 C49 C45 -177.90(14) . . . . ?
C51 N4 C50 O4 -1.7(3) . . . . ?
C51 N4 C50 C46 177.21(14) . . . . ?
C51 C56 C55 C59 -54.5(5) . . . . ?
C51 C56 C55 C54 58.0(5) . . . . ?
C31 N3 C43 C44 59.9(2) . . . . ?
C31 N3 C43 C48 -117.5(2) . . . . ?
C31 N3 C42 C37 1.0(2) . . . . ?
C31 N3 C42 C41 -174.9(2) . . . . ?
C31 C36 C37 C42 0.2(2) . . . . ?
C31 C36 C37 C38 176.8(2) . . . . ?
C31 C36 C35 C34 0.7(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C44 C45 C46 C47 -0.9(3) . . . . ?
C44 C45 C46 C50 -179.83(16) . . . . ?
C44 C43 C48 C47 -2.2(3) . . . . ?
C21 N2 C19 O1 -2.3(3) . . . . ?
C21 N2 C19 C15 177.75(15) . . . . ?
C21 N2 C20 O2 1.5(3) . . . . ?
C21 N2 C20 C16 -178.76(15) . . . . ?
C21 C22 C23 C28 59.9(4) . . . . ?
C21 C22 C23 C24 -61.6(4) . . . . ?
C21 C27 C30 C28 -57.4(5) . . . . ?
C21 C27 C30 C29 62.3(4) . . . . ?
C21 C1AA C4AA C5AA 64.3(11) . . . . ?
C21 C1AA C4AA C8AA -55.8(17) . . . . ?
C21 C2AA C6AA C5AA -64.2(16) . . . . ?
C21 C2AA C6AA C7AA 56.1(19) . . . . ?
C21 C0AA C3AA C8AA 51.7(17) . . . . ?
C21 C0AA C3AA C7AA -65.8(15) . . . . ?
C17 C16 C20 O2 0.8(3) . . . . ?
C17 C16 C20 N2 -178.95(18) . . . . ?
C46 C45 C44 C43 -0.7(2) . . . . ?
C46 C47 C48 C43 0.6(3) . . . . ?
C37 C36 C31 N3 0.44(19) . . . . ?
C37 C36 C31 C32 179.05(17) . . . . ?
C37 C36 C35 C34 -179.4(2) . . . . ?
C37 C42 C41 C40 0.7(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C42 N3 C43 C44 -139.29(18) . . . . ?
C42 N3 C43 C48 43.3(2) . . . . ?
C42 N3 C31 C36 -0.9(2) . . . . ?
C42 N3 C31 C32 -179.37(19) . . . . ?
C42 C37 C38 C39 1.5(3) . . . . ?
C42 C41 C40 C39 0.6(4) . . . . ?
C47 C46 C50 N4 -177.19(19) . . . . ?
C47 C46 C50 O4 1.7(4) . . . . ?
C1 N1 C13 C14 63.2(2) . . . . ?
C1 N1 C13 C18 -116.3(2) . . . . ?
C1 N1 C12 C11 -178.8(2) . . . . ?
C1 N1 C12 C7 -0.9(2) . . . . ?
C1 C6 C7 C12 -0.7(2) . . . . ?
C1 C6 C7 C8 179.0(2) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C12 N1 C13 C14 -132.82(19) . . . . ?
C12 N1 C13 C18 47.6(3) . . . . ?
C12 N1 C1 C6 0.5(2) . . . . ?
C12 N1 C1 C2 -177.1(2) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C48 C43 C44 C45 2.2(2) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C50 N4 C49 O3 -179.56(19) . . . . ?
C50 N4 C49 C45 0.72(18) . . . . ?
C50 N4 C51 C62 -82.8(3) . . . . ?
C50 N4 C51 C63 159.1(3) . . . . ?
C50 N4 C51 C57 -139.4(3) . . . . ?
C50 N4 C51 C56 99.9(3) . . . . ?
C50 N4 C51 C52 -18.8(3) . . . . ?
C50 N4 C51 C61 39.1(3) . . . . ?
C50 C46 C47 C48 179.61(19) . . . . ?
C35 C36 C31 N3 -179.59(16) . . . . ?
C35 C36 C31 C32 -1.0(3) . . . . ?
C35 C36 C37 C42 -179.8(2) . . . . ?
C35 C36 C37 C38 -3.1(4) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 -179.2(2) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C11 C12 C7 C6 179.00(18) . . . . ?
C11 C12 C7 C8 -0.7(3) . . . . ?
C11 C10 C9 C8 0.4(4) . . . . ?
C7 C12 C11 C10 0.8(3) . . . . ?
C7 C6 C5 C4 -177.7(2) . . . . ?
C41 C40 C39 C38 -0.8(4) . . . . ?
C2 C1 C6 C7 177.94(19) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C5 C6 C7 C12 177.1(2) . . . . ?
C5 C6 C7 C8 -3.2(4) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C10 C9 C8 C7 -0.2(4) . . . . ?
C38 C37 C42 N3 -177.95(17) . . . . ?
C38 C37 C42 C41 -1.7(3) . . . . ?
C59 C60 C64 C53 24.8(6) . . . . ?
C59 C60 C64 C62 -80.0(5) . . . . ?
C59 C60 C57 C51 58.9(3) . . . . ?
C59 C60 C58 C53 -30.0(7) . . . . ?
C60 C59 C63 C51 -59.4(3) . . . . ?
C60 C59 C65 C54 37.6(7) . . . . ?
C60 C59 C55 C54 -26.2(6) . . . . ?
C60 C59 C55 C56 79.5(5) . . . . ?
C60 C64 C62 C51 59.6(5) . . . . ?
C22 C21 C27 C30 56.0(3) . . . . ?
C22 C21 C26 C25 -60.9(5) . . . . ?
C22 C23 C24 C25 61.3(6) . . . . ?
C28 C23 C24 C25 -59.2(6) . . . . ?
C28 C30 C29 C25 59.4(6) . . . . ?
C27 C21 C22 C23 -57.3(3) . . . . ?
C27 C21 C26 C25 57.4(5) . . . . ?
C27 C30 C29 C25 -60.1(6) . . . . ?
C23 C28 C30 C27 60.4(6) . . . . ?
C23 C28 C30 C29 -57.8(6) . . . . ?
C24 C25 C26 C21 61.7(6) . . . . ?
C24 C25 C29 C30 -59.6(7) . . . . ?
C30 C28 C23 C22 -61.2(6) . . . . ?
C30 C28 C23 C24 59.0(6) . . . . ?
C26 C21 C22 C23 60.0(3) . . . . ?
C26 C21 C27 C30 -61.1(3) . . . . ?
C26 C25 C24 C23 -61.8(7) . . . . ?
C26 C25 C29 C30 58.9(6) . . . . ?
C53 C64 C62 C51 -53.2(5) . . . . ?
C53 C54 C61 C51 62.0(4) . . . . ?
C53 C54 C65 C59 -36.6(8) . . . . ?
C53 C54 C55 C59 28.1(6) . . . . ?
C53 C54 C55 C56 -79.6(5) . . . . ?
C29 C25 C24 C23 59.4(6) . . . . ?
C29 C25 C26 C21 -57.5(6) . . . . ?
C64 C53 C54 C61 -78.7(4) . . . . ?
C64 C53 C54 C65 29.4(6) . . . . ?
C54 C53 C64 C60 -22.2(6) . . . . ?
C54 C53 C64 C62 82.0(5) . . . . ?
C54 C53 C52 C51 -60.4(4) . . . . ?
C54 C53 C58 C60 32.0(7) . . . . ?
C62 C51 C63 C59 61.2(4) . . . . ?
C62 C51 C61 C54 -61.3(4) . . . . ?
C63 C51 C62 C64 -59.6(5) . . . . ?
C63 C51 C61 C54 54.8(4) . . . . ?
C63 C59 C60 C64 75.5(4) . . . . ?
C63 C59 C65 C54 -61.2(6) . . . . ?
C57 C51 C56 C55 58.4(5) . . . . ?
C57 C51 C52 C53 -58.3(5) . . . . ?
C57 C60 C58 C53 64.9(6) . . . . ?
C56 C51 C57 C60 -61.8(4) . . . . ?
C56 C51 C52 C53 62.6(4) . . . . ?
C52 C51 C57 C60 57.8(4) . . . . ?
C52 C51 C56 C55 -60.9(5) . . . . ?
C52 C53 C54 C55 74.5(5) . . . . ?
C52 C53 C58 C60 -65.5(6) . . . . ?
C61 C51 C62 C64 56.4(5) . . . . ?
C61 C51 C63 C59 -57.9(4) . . . . ?
C61 C54 C65 C59 60.1(6) . . . . ?
C65 C59 C60 C64 -31.9(6) . . . . ?
C65 C59 C63 C51 55.3(5) . . . . ?
C65 C54 C61 C51 -56.0(5) . . . . ?
C58 C60 C57 C51 -57.1(5) . . . . ?
C58 C53 C54 C55 -31.3(6) . . . . ?
C58 C53 C52 C51 55.1(5) . . . . ?
C55 C59 C60 C57 -74.7(4) . . . . ?
C55 C59 C60 C58 28.5(6) . . . . ?
C1AA C21 C2AA C6AA 67.0(15) . . . . ?
C1AA C21 C0AA C3AA -58.4(11) . . . . ?
C1AA C4AA C5AA C6AA -62.8(17) . . . . ?
C1AA C4AA C8AA C3AA 57(3) . . . . ?
C2AA C21 C1AA C4AA -65.6(8) . . . . ?
C2AA C21 C0AA C3AA 62.9(11) . . . . ?
C0AA C21 C1AA C4AA 59.0(8) . . . . ?
C0AA C21 C2AA C6AA -57.7(15) . . . . ?
C0AA C3AA C8AA C4AA -55(3) . . . . ?
C0AA C3AA C7AA C6AA 69.7(18) . . . . ?
C3AA C7AA C6AA C2AA -67(2) . . . . ?
C3AA C7AA C6AA C5AA 49(2) . . . . ?
C4AA C5AA C6AA C2AA 62.3(18) . . . . ?
C4AA C5AA C6AA C7AA -54(2) . . . . ?
C5AA C4AA C8AA C3AA -64(2) . . . . ?
C8AA C3AA C7AA C6AA -47(2) . . . . ?
C8AA C4AA C5AA C6AA 59(2) . . . . ?
C7AA C3AA C8AA C4AA 59(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
