# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dhh_x1
_database_code_depnum_ccdc_archive 'CCDC 2002777'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_dhh_x1              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.81 eA-3
RESPONSE: This appears to be an artifact; it is greater than 2.3 A from any atom and analysis in Platon does not suggest a solvent accessible void
;
# Added during the CSD deposition process: Friday 08 May 2020 09:47 PM
# end Validation Reply Form

_audit_creation_date             2020-01-20
_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         'C47 H39 N3 O4, 1(C8 H10)'
_chemical_formula_sum            'C55 H49 N3 O4'
_chemical_formula_weight         815.97
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2115(4)
_cell_length_b                   21.6669(5)
_cell_length_c                   14.3552(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.079(2)
_cell_angle_gamma                90
_cell_volume                     4287.46(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.11
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0663 before and 0.0277 after correction. The Ratio of minimum to maximum transmission is 0.9174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26955
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.145
_diffrn_reflns_theta_max         65.145
_diffrn_reflns_theta_min         3.773
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6024
_reflns_number_total             7146
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.807
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0485
_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)+(0.0848P)²+1.7054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2. Restrained distances
 C40-C39B \\sim C40-C39 \\sim C41B-C40 \\sim C41-C40
 with sigma of 0.02
 C39B-C41B \\sim C41-C39
 with sigma of 0.02
 C40-C38 \\sim C38B-C40
 with sigma of 0.02
 C40-C42B \\sim C42-C40
 with sigma of 0.02
 C38B-C40 \\sim C38-C40 \\sim C40-C42B \\sim C42-C40
 with sigma of 0.02
 C39-C38 \\sim C39B-C38B \\sim C42B-C41B \\sim C42-C41
 with sigma of 0.02
3. Restrained planarity
 C1T, C2T, C3T, C4T, C5T, C6T, C7T, C8T
 with sigma of 0.1
 C1S, C2S, C3S, C4S, C5S, C6S, C7S, C8S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1S \\sim C1T \\sim C2S \\sim C2T \\sim C3S \\sim C3T \\sim C4S \\sim C4T \\sim
C5S \\sim C5T \\sim C6S \\sim C6T \\sim C7S \\sim C7T \\sim C8S \\sim C8T:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C38 \\sim C38B \\sim C39 \\sim C39B \\sim C40 \\sim C41 \\sim C41B \\sim C42
\\sim C42B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38B, C39B, C40, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C6T)=Sof(H6T)=Sof(C1T)=Sof(C2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=
 Sof(C5T)=Sof(H5T)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=Sof(C8T)=Sof(H8TA)=
 Sof(H8TB)=Sof(H8TC)=1-FVAR(1)
 Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=Sof(H5S)=Sof(C6S)=
 Sof(H6S)=Sof(C1S)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=Sof(C8S)=Sof(H8SA)=
 Sof(H8SB)=Sof(H8SC)=FVAR(1)
 Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39C)=Sof(H39D)=
 Sof(H40A)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H40)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C40(H40), C40(H40A), C45(H45)
7.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39B(H39C,H39D), C41(H41A,H41B), C41B(H41C,H41D), C44(H44A,
 H44B), C46(H46A,H46B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C13(H13), C16(H16), C17(H17), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C6T(H6T), C3T(H3T), C4T(H4T), C5T(H5T)
7.d Fitted hexagon refined as free rotating group:
 C2S(C3S,C4S,C5S,C6S,C1S), C6T(C1T,C2T,C3T,C4T,C5T)
7.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C38B(H38D,H38E,H38F), C42(H42A,H42B,H42C), C42B(H42D,
 H42E,H42F), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C7S(H7SA,H7SB,H7SC),
 C7T(H7TA,H7TB,H7TC), C8S(H8SA,H8SB,H8SC), C8T(H8TA,H8TB,H8TC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34811(11) 0.74346(6) 0.71650(9) 0.0433(4) Uani 1 1 d . . . . .
O2 O 0.19054(11) 0.52852(6) -0.01069(9) 0.0432(4) Uani 1 1 d . . . . .
O3 O 0.26899(10) 0.33827(5) 0.11992(9) 0.0365(3) Uani 1 1 d . . . . .
O4 O 0.49356(11) 0.56722(6) 0.85512(9) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.27318(10) 0.70321(6) 0.35810(10) 0.0259(3) Uani 1 1 d . . . . .
H1 H 0.2599(15) 0.7420(11) 0.3657(15) 0.039 Uiso 1 1 d R . . . .
N2 N 0.23300(12) 0.43334(6) 0.05253(11) 0.0329(3) Uani 1 1 d . . . . .
N3 N 0.42422(11) 0.65674(7) 0.78742(11) 0.0331(3) Uani 1 1 d . . . . .
C1 C 0.37556(13) 0.69103(8) 0.70789(13) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.36093(12) 0.66171(8) 0.61189(12) 0.0261(4) Uani 1 1 d . . . . .
C3 C 0.32218(12) 0.69567(7) 0.53116(12) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.302239 0.737008 0.537269 0.031 Uiso 1 1 calc R . . . .
C4 C 0.31165(11) 0.66981(7) 0.43922(12) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.29537(12) 0.68703(7) 0.26590(12) 0.0243(3) Uani 1 1 d . . . . .
C6 C 0.28697(11) 0.61666(7) 0.25510(12) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.25785(12) 0.58884(7) 0.16490(12) 0.0266(4) Uani 1 1 d . . . . .
H7 H 0.236064 0.613745 0.109372 0.032 Uiso 1 1 calc R . . . .
C8 C 0.26043(12) 0.52553(7) 0.15571(12) 0.0267(4) Uani 1 1 d . . . . .
C9 C 0.22580(14) 0.49774(8) 0.05990(13) 0.0315(4) Uani 1 1 d . . . . .
C10 C 0.26787(13) 0.39450(7) 0.13051(13) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.30102(12) 0.42315(7) 0.22621(12) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.33685(12) 0.38747(7) 0.30619(13) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.342498 0.344113 0.299342 0.034 Uiso 1 1 calc R . . . .
C13 C 0.36504(12) 0.41406(7) 0.39731(13) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.390294 0.388335 0.451175 0.034 Uiso 1 1 calc R . . . .
C14 C 0.35717(11) 0.47718(7) 0.41144(12) 0.0239(3) Uani 1 1 d . . . . .
C15 C 0.38349(11) 0.50598(7) 0.50666(12) 0.0243(3) Uani 1 1 d . . . . .
C16 C 0.41935(12) 0.47316(8) 0.59113(13) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.428506 0.429864 0.587688 0.034 Uiso 1 1 calc R . . . .
C17 C 0.44225(12) 0.50191(8) 0.68063(12) 0.0291(4) Uani 1 1 d . . . . .
H17 H 0.469435 0.478510 0.736684 0.035 Uiso 1 1 calc R . . . .
C18 C 0.42556(12) 0.56436(8) 0.68819(12) 0.0274(4) Uani 1 1 d . . . . .
C19 C 0.45090(13) 0.59456(8) 0.78304(13) 0.0321(4) Uani 1 1 d . . . . .
C20 C 0.38647(11) 0.59891(7) 0.60508(12) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.36951(11) 0.57085(7) 0.51372(12) 0.0234(3) Uani 1 1 d . . . . .
C22 C 0.33589(11) 0.60756(7) 0.43048(12) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.31539(11) 0.58015(7) 0.33694(12) 0.0227(3) Uani 1 1 d . . . . .
C24 C 0.32229(11) 0.51485(7) 0.32896(12) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.29482(11) 0.48780(7) 0.23680(12) 0.0242(3) Uani 1 1 d . . . . .
C26 C 0.39885(12) 0.70882(7) 0.26592(12) 0.0270(4) Uani 1 1 d . . . . .
C27 C 0.46894(14) 0.66985(9) 0.24678(15) 0.0392(4) Uani 1 1 d . . . . .
H27 H 0.454024 0.627538 0.233393 0.047 Uiso 1 1 calc R . . . .
C28 C 0.56072(15) 0.69170(11) 0.24686(18) 0.0512(5) Uani 1 1 d . . . . .
H28 H 0.608021 0.664148 0.234037 0.061 Uiso 1 1 calc R . . . .
C29 C 0.58391(15) 0.75277(11) 0.26529(16) 0.0464(5) Uani 1 1 d . . . . .
H29 H 0.646526 0.767686 0.264316 0.056 Uiso 1 1 calc R . . . .
C30 C 0.51518(15) 0.79208(10) 0.28520(15) 0.0440(5) Uani 1 1 d . . . . .
H30 H 0.530617 0.834330 0.298537 0.053 Uiso 1 1 calc R . . . .
C31 C 0.42384(14) 0.77040(8) 0.28589(14) 0.0357(4) Uani 1 1 d . . . . .
H31 H 0.377337 0.797984 0.300231 0.043 Uiso 1 1 calc R . . . .
C32 C 0.21884(12) 0.71723(7) 0.18521(12) 0.0248(3) Uani 1 1 d . . . . .
C33 C 0.12156(13) 0.71255(8) 0.18700(13) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.104526 0.693821 0.240449 0.037 Uiso 1 1 calc R . . . .
C34 C 0.04947(13) 0.73493(8) 0.11168(15) 0.0369(4) Uani 1 1 d . . . . .
H34 H -0.016562 0.732173 0.114252 0.044 Uiso 1 1 calc R . . . .
C35 C 0.07322(14) 0.76130(8) 0.03269(14) 0.0374(4) Uani 1 1 d . . . . .
H35 H 0.023606 0.776185 -0.019319 0.045 Uiso 1 1 calc R . . . .
C36 C 0.16912(15) 0.76587(8) 0.02976(13) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.185653 0.783780 -0.024539 0.042 Uiso 1 1 calc R . . . .
C37 C 0.24209(13) 0.74426(7) 0.10635(12) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.308153 0.748134 0.104333 0.035 Uiso 1 1 calc R . . . .
C38 C 0.3552(3) 0.42653(18) -0.0873(2) 0.0794(10) Uani 0.846(3) 1 d D U P A 1
H38A H 0.381600 0.439992 -0.140981 0.119 Uiso 0.846(3) 1 calc GR . P A 1
H38B H 0.379346 0.385103 -0.066960 0.119 Uiso 0.846(3) 1 calc GR . P A 1
H38C H 0.375515 0.455333 -0.033553 0.119 Uiso 0.846(3) 1 calc GR . P A 1
C38B C 0.2288(17) 0.3929(9) -0.2034(9) 0.086(5) Uani 0.154(3) 1 d D U P A 2
H38D H 0.229921 0.353856 -0.237516 0.129 Uiso 0.154(3) 1 calc GR . P A 2
H38E H 0.266978 0.423852 -0.227845 0.129 Uiso 0.154(3) 1 calc GR . P A 2
H38F H 0.161617 0.407274 -0.213646 0.129 Uiso 0.154(3) 1 calc GR . P A 2
C39 C 0.2473(3) 0.42525(13) -0.11844(18) 0.0633(9) Uani 0.846(3) 1 d D U P A 1
H39A H 0.228480 0.397269 -0.174407 0.076 Uiso 0.846(3) 1 calc R . P A 1
H39B H 0.224644 0.467154 -0.140698 0.076 Uiso 0.846(3) 1 calc R . P A 1
C39B C 0.2752(10) 0.3825(7) -0.0882(9) 0.061(3) Uani 0.154(3) 1 d D U P A 2
H39C H 0.290351 0.338434 -0.073327 0.073 Uiso 0.154(3) 1 calc R . P A 2
H39D H 0.334795 0.407316 -0.065171 0.073 Uiso 0.154(3) 1 calc R . P A 2
C40 C 0.19316(18) 0.40494(9) -0.04365(14) 0.0476(5) Uani 1 1 d D U . . .
H40 H 0.204488 0.359525 -0.034974 0.057 Uiso 0.846(3) 1 calc R . P A 1
H40A H 0.168667 0.441921 -0.083961 0.057 Uiso 0.154(3) 1 calc R . P A 2
C41 C 0.0835(2) 0.41342(13) -0.0749(2) 0.0614(9) Uani 0.846(3) 1 d D U P A 1
H41A H 0.057265 0.385240 -0.129340 0.074 Uiso 0.846(3) 1 calc R . P A 1
H41B H 0.069464 0.456195 -0.098437 0.074 Uiso 0.846(3) 1 calc R . P A 1
C41B C 0.1053(8) 0.3695(6) -0.0521(10) 0.053(3) Uani 0.154(3) 1 d D U P A 2
H41C H 0.118932 0.334013 -0.007282 0.063 Uiso 0.154(3) 1 calc R . P A 2
H41D H 0.083978 0.352907 -0.118149 0.063 Uiso 0.154(3) 1 calc R . P A 2
C42 C 0.0307(3) 0.4012(3) 0.0040(3) 0.0696(14) Uani 0.846(3) 1 d D U P A 1
H42A H -0.039457 0.400822 -0.023939 0.104 Uiso 0.846(3) 1 calc GR . P A 1
H42B H 0.046621 0.433867 0.052543 0.104 Uiso 0.846(3) 1 calc GR . P A 1
H42C H 0.051037 0.361216 0.033959 0.104 Uiso 0.846(3) 1 calc GR . P A 1
C42B C 0.0213(11) 0.4092(13) -0.0292(17) 0.056(5) Uani 0.154(3) 1 d D U P A 2
H42D H 0.012419 0.446741 -0.068460 0.084 Uiso 0.154(3) 1 calc GR . P A 2
H42E H 0.038113 0.420507 0.038977 0.084 Uiso 0.154(3) 1 calc GR . P A 2
H42F H -0.038935 0.385223 -0.043751 0.084 Uiso 0.154(3) 1 calc GR . P A 2
C43 C 0.5577(2) 0.76091(12) 0.99400(18) 0.0639(7) Uani 1 1 d . . . . .
H43A H 0.603956 0.794545 0.994712 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.591047 0.726066 1.031497 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.505349 0.775328 1.022161 0.096 Uiso 1 1 calc GR . . . .
C44 C 0.51568(17) 0.74060(11) 0.89193(17) 0.0506(5) Uani 1 1 d . . . . .
H44A H 0.569308 0.728641 0.862668 0.061 Uiso 1 1 calc R . . . .
H44B H 0.481167 0.775833 0.854813 0.061 Uiso 1 1 calc R . . . .
C45 C 0.44559(16) 0.68645(9) 0.88436(14) 0.0401(5) Uani 1 1 d . . . . .
H45 H 0.481302 0.654567 0.929849 0.048 Uiso 1 1 calc R . . . .
C46 C 0.35424(17) 0.69880(11) 0.91579(17) 0.0532(6) Uani 1 1 d . . . . .
H46A H 0.319545 0.733620 0.877705 0.064 Uiso 1 1 calc R . . . .
H46B H 0.371682 0.711659 0.984017 0.064 Uiso 1 1 calc R . . . .
C47 C 0.2859(2) 0.64370(12) 0.9050(2) 0.0637(7) Uani 1 1 d . . . . .
H47A H 0.262832 0.633224 0.836814 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.230397 0.654115 0.931295 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.320442 0.608309 0.939871 0.096 Uiso 1 1 calc GR . . . .
C2S C 0.1332(12) 0.4523(8) 0.4890(14) 0.096(5) Uani 0.41(3) 1 d . U P B 1
C3S C 0.1123(14) 0.4222(5) 0.4009(18) 0.096(5) Uani 0.41(3) 1 d G U P B 1
H3S H 0.116844 0.378458 0.398537 0.115 Uiso 0.41(3) 1 calc R . P B 1
C4S C 0.0849(14) 0.4559(8) 0.3163(13) 0.103(5) Uani 0.41(3) 1 d G U P B 1
H4S H 0.070590 0.435257 0.256063 0.123 Uiso 0.41(3) 1 calc R . P B 1
C5S C 0.0783(13) 0.5198(8) 0.3197(9) 0.083(4) Uani 0.41(3) 1 d G U P B 1
H5S H 0.059497 0.542879 0.261867 0.100 Uiso 0.41(3) 1 calc R . P B 1
C6S C 0.0992(12) 0.5500(5) 0.4078(11) 0.064(4) Uani 0.41(3) 1 d G U P B 1
H6S H 0.094657 0.593701 0.410145 0.077 Uiso 0.41(3) 1 calc R . P B 1
C1S C 0.1266(11) 0.5163(8) 0.4924(9) 0.074(5) Uani 0.41(3) 1 d G U P B 1
C6T C 0.0980(9) 0.5553(3) 0.4227(9) 0.097(4) Uani 0.59(3) 1 d . U P B 2
H6T H 0.097217 0.596974 0.443075 0.116 Uiso 0.59(3) 1 calc R . P B 2
C1T C 0.1246(7) 0.5085(4) 0.4902(6) 0.062(3) Uani 0.59(3) 1 d G U P B 2
C2T C 0.1258(7) 0.4475(3) 0.4603(8) 0.062(2) Uani 0.59(3) 1 d G U P B 2
C3T C 0.1004(8) 0.4334(5) 0.3629(9) 0.088(3) Uani 0.59(3) 1 d G U P B 2
H3T H 0.101220 0.391727 0.342536 0.105 Uiso 0.59(3) 1 calc R . P B 2
C4T C 0.0738(9) 0.4802(8) 0.2954(6) 0.095(4) Uani 0.59(3) 1 d G U P B 2
H4T H 0.056496 0.470530 0.228907 0.113 Uiso 0.59(3) 1 calc R . P B 2
C5T C 0.0727(9) 0.5412(7) 0.3253(8) 0.090(3) Uani 0.59(3) 1 d G U P B 2
H5T H 0.054495 0.573153 0.279175 0.108 Uiso 0.59(3) 1 calc R . P B 2
C7S C 0.1496(9) 0.5341(5) 0.5874(12) 0.055(3) Uani 0.41(3) 1 d . U P B 1
H7SA H 0.102580 0.516287 0.619651 0.082 Uiso 0.41(3) 1 calc GR . P B 1
H7SB H 0.147689 0.579191 0.591303 0.082 Uiso 0.41(3) 1 calc GR . P B 1
H7SC H 0.214849 0.519403 0.618693 0.082 Uiso 0.41(3) 1 calc GR . P B 1
C7T C 0.1481(12) 0.5333(8) 0.5962(14) 0.155(7) Uani 0.59(3) 1 d . U P B 2
H7TA H 0.151161 0.578517 0.595580 0.233 Uiso 0.59(3) 1 calc GR . P B 2
H7TB H 0.210595 0.516767 0.631905 0.233 Uiso 0.59(3) 1 calc GR . P B 2
H7TC H 0.097024 0.520222 0.627084 0.233 Uiso 0.59(3) 1 calc GR . P B 2
C8S C 0.1610(18) 0.4075(13) 0.568(3) 0.155(10) Uani 0.41(3) 1 d . U P B 1
H8SA H 0.108849 0.404329 0.601956 0.232 Uiso 0.41(3) 1 calc GR . P B 1
H8SB H 0.220663 0.421360 0.613418 0.232 Uiso 0.41(3) 1 calc GR . P B 1
H8SC H 0.171963 0.366998 0.542454 0.232 Uiso 0.41(3) 1 calc GR . P B 1
C8T C 0.1566(8) 0.3999(4) 0.5362(14) 0.102(4) Uani 0.59(3) 1 d . U P B 2
H8TA H 0.225529 0.405457 0.567460 0.153 Uiso 0.59(3) 1 calc GR . P B 2
H8TB H 0.146532 0.358732 0.507203 0.153 Uiso 0.59(3) 1 calc GR . P B 2
H8TC H 0.118192 0.404095 0.584041 0.153 Uiso 0.59(3) 1 calc GR . 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 C1 1.217(2) . ?
O2 C9 1.215(2) . ?
O3 C10 1.228(2) . ?
O4 C19 1.218(2) . ?
N1 C4 1.367(2) . ?
N1 C5 1.475(2) . ?
N2 C9 1.405(2) . ?
N2 C10 1.392(2) . ?
N2 C40 1.492(2) . ?
N3 C1 1.396(2) . ?
N3 C19 1.405(2) . ?
N3 C45 1.496(2) . ?
C1 C2 1.485(2) . ?
C2 C3 1.370(2) . ?
C2 C20 1.418(2) . ?
C3 C4 1.408(2) . ?
C4 C22 1.405(2) . ?
C5 C6 1.534(2) . ?
C5 C26 1.545(2) . ?
C5 C32 1.530(2) . ?
C6 C7 1.397(2) . ?
C6 C23 1.392(2) . ?
C7 C8 1.379(2) . ?
C8 C9 1.472(2) . ?
C8 C25 1.409(2) . ?
C10 C11 1.476(2) . ?
C11 C12 1.375(2) . ?
C11 C25 1.414(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.391(2) . ?
C14 C15 1.466(2) . ?
C14 C24 1.424(2) . ?
C15 C16 1.391(2) . ?
C15 C21 1.426(2) . ?
C16 C17 1.393(2) . ?
C17 C18 1.382(2) . ?
C18 C19 1.474(2) . ?
C18 C20 1.404(2) . ?
C20 C21 1.412(2) . ?
C21 C22 1.418(2) . ?
C22 C23 1.432(2) . ?
C23 C24 1.425(2) . ?
C24 C25 1.412(2) . ?
C26 C27 1.383(3) . ?
C26 C31 1.392(2) . ?
C27 C28 1.387(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.377(3) . ?
C30 C31 1.383(3) . ?
C32 C33 1.393(2) . ?
C32 C37 1.384(2) . ?
C33 C34 1.384(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.377(3) . ?
C36 C37 1.396(3) . ?
C38 C39 1.489(5) . ?
C38B C39B 1.641(14) . ?
C39 C40 1.530(4) . ?
C39B C40 1.538(11) . ?
C40 C41 1.524(4) . ?
C40 C41B 1.447(11) . ?
C41 C42 1.526(5) . ?
C41B C42B 1.570(15) . ?
C43 C44 1.507(3) . ?
C44 C45 1.526(3) . ?
C45 C46 1.498(3) . ?
C46 C47 1.523(3) . ?
C2S C3S 1.3900 . ?
C2S C1S 1.3900 . ?
C2S C8S 1.48(3) . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C6S C1S 1.3900 . ?
C1S C7S 1.38(2) . ?
C6T C1T 1.3900 . ?
C6T C5T 1.3900 . ?
C1T C2T 1.3900 . ?
C1T C7T 1.571(19) . ?
C2T C3T 1.3900 . ?
C2T C8T 1.488(16) . ?
C3T C4T 1.3900 . ?
C4T C5T 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
C4 N1 C5 120.66(13) . . ?
C9 N2 C40 117.46(14) . . ?
C10 N2 C9 123.92(14) . . ?
C10 N2 C40 118.42(14) . . ?
C1 N3 C19 123.98(15) . . ?
C1 N3 C45 118.67(15) . . ?
C19 N3 C45 117.28(15) . . ?
O1 C1 N3 121.39(16) . . ?
O1 C1 C2 121.16(16) . . ?
N3 C1 C2 117.44(15) . . ?
C3 C2 C1 119.46(15) . . ?
C3 C2 C20 120.93(15) . . ?
C20 C2 C1 119.60(15) . . ?
C2 C3 C4 120.56(15) . . ?
N1 C4 C3 121.15(14) . . ?
N1 C4 C22 119.20(15) . . ?
C22 C4 C3 119.55(15) . . ?
N1 C5 C6 107.36(13) . . ?
N1 C5 C26 109.78(13) . . ?
N1 C5 C32 108.05(13) . . ?
C6 C5 C26 110.76(13) . . ?
C32 C5 C6 108.97(13) . . ?
C32 C5 C26 111.77(13) . . ?
C7 C6 C5 121.39(14) . . ?
C23 C6 C5 118.68(14) . . ?
C23 C6 C7 119.79(14) . . ?
C8 C7 C6 120.61(15) . . ?
C7 C8 C9 119.05(15) . . ?
C7 C8 C25 120.65(15) . . ?
C25 C8 C9 120.30(15) . . ?
O2 C9 N2 120.34(16) . . ?
O2 C9 C8 122.09(15) . . ?
N2 C9 C8 117.56(15) . . ?
O3 C10 N2 120.85(15) . . ?
O3 C10 C11 121.43(15) . . ?
N2 C10 C11 117.70(14) . . ?
C12 C11 C10 120.67(15) . . ?
C12 C11 C25 119.16(15) . . ?
C25 C11 C10 120.16(15) . . ?
C11 C12 C13 120.93(15) . . ?
C14 C13 C12 121.84(15) . . ?
C13 C14 C15 122.90(15) . . ?
C13 C14 C24 117.80(15) . . ?
C24 C14 C15 119.30(14) . . ?
C16 C15 C14 123.46(15) . . ?
C16 C15 C21 118.01(15) . . ?
C21 C15 C14 118.51(14) . . ?
C15 C16 C17 121.95(15) . . ?
C18 C17 C16 120.26(15) . . ?
C17 C18 C19 119.92(15) . . ?
C17 C18 C20 119.69(15) . . ?
C20 C18 C19 120.38(15) . . ?
O4 C19 N3 120.80(16) . . ?
O4 C19 C18 121.88(16) . . ?
N3 C19 C18 117.32(15) . . ?
C18 C20 C2 120.55(15) . . ?
C18 C20 C21 120.18(15) . . ?
C21 C20 C2 119.24(15) . . ?
C20 C21 C15 119.67(15) . . ?
C20 C21 C22 119.18(14) . . ?
C22 C21 C15 121.13(15) . . ?
C4 C22 C21 120.18(15) . . ?
C4 C22 C23 118.92(14) . . ?
C21 C22 C23 120.49(14) . . ?
C6 C23 C22 120.45(14) . . ?
C6 C23 C24 120.53(15) . . ?
C24 C23 C22 119.01(14) . . ?
C14 C24 C23 121.28(15) . . ?
C25 C24 C14 120.13(15) . . ?
C25 C24 C23 118.59(14) . . ?
C8 C25 C11 120.27(15) . . ?
C8 C25 C24 119.64(15) . . ?
C24 C25 C11 120.10(15) . . ?
C27 C26 C5 123.02(15) . . ?
C27 C26 C31 117.76(17) . . ?
C31 C26 C5 119.21(15) . . ?
C26 C27 C28 120.91(18) . . ?
C29 C28 C27 120.7(2) . . ?
C28 C29 C30 119.11(19) . . ?
C29 C30 C31 120.39(19) . . ?
C30 C31 C26 121.12(18) . . ?
C33 C32 C5 118.76(15) . . ?
C37 C32 C5 122.22(15) . . ?
C37 C32 C33 118.77(16) . . ?
C34 C33 C32 120.65(18) . . ?
C35 C34 C33 120.23(18) . . ?
C36 C35 C34 119.70(17) . . ?
C35 C36 C37 120.19(18) . . ?
C32 C37 C36 120.44(17) . . ?
C38 C39 C40 116.9(2) . . ?
C40 C39B C38B 102.4(10) . . ?
N2 C40 C39 112.86(19) . . ?
N2 C40 C39B 111.1(5) . . ?
N2 C40 C41 110.71(19) . . ?
C41 C40 C39 114.3(2) . . ?
C41B C40 N2 115.0(6) . . ?
C41B C40 C39B 121.6(8) . . ?
C40 C41 C42 114.4(3) . . ?
C40 C41B C42B 112.1(12) . . ?
C43 C44 C45 113.0(2) . . ?
N3 C45 C44 112.24(16) . . ?
N3 C45 C46 111.24(17) . . ?
C46 C45 C44 116.09(18) . . ?
C45 C46 C47 114.0(2) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S C8S 110.5(15) . . ?
C1S C2S C8S 129.5(15) . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C7S C1S C2S 108.2(14) . . ?
C7S C1S C6S 131.8(14) . . ?
C1T C6T C5T 120.0 . . ?
C6T C1T C2T 120.0 . . ?
C6T C1T C7T 112.5(9) . . ?
C2T C1T C7T 127.5(9) . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T C8T 117.2(8) . . ?
C3T C2T C8T 122.8(8) . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C4T C5T C6T 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-xylene, hexane'
