# 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_mo_vippn_wl01_run03_200k_0m
_database_code_depnum_ccdc_archive 'CCDC 2007054'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04
_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         'C59 H39 N3 O'
_chemical_formula_sum            'C59 H39 N3 O'
_chemical_formula_weight         805.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3925(5)
_cell_length_b                   13.4585(7)
_cell_length_c                   18.2373(9)
_cell_angle_alpha                93.538(2)
_cell_angle_beta                 95.122(2)
_cell_angle_gamma                93.595(2)
_cell_volume                     2286.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    195
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.9009.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69877
_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         26.020
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      195
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6749
_reflns_number_total             9028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0162(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: C56B(0.5) H56B(0.5) C57B(0.5) H57B(0.5) C58B(0.5) H58B(0.5)
 C59B(0.5) H59B(0.5) C56A(0.5) H56A(0.5) C57A(0.5) H57A(0.5) C58A(0.5)
 H58A(0.5) C59A(0.5) H59A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50),
  C51(H51), C52(H52), C56B(H56B), C57B(H57B), C58B(H58B), C59B(H59B),
 C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.73048(12) 0.18497(9) 0.17143(6) 0.0401(3) Uani 1 1 d . . . . .
H1 H 0.730193 0.201005 0.127634 0.060 Uiso 1 1 calc GR . . . .
N1 N -0.12396(14) 0.86684(10) 0.52206(7) 0.0322(3) Uani 1 1 d . . . . .
N2 N 0.43875(13) 0.33984(10) 0.04479(7) 0.0304(3) Uani 1 1 d . . . . .
N3 N 0.65425(14) 0.27867(10) 0.05462(7) 0.0335(3) Uani 1 1 d . . . . .
C1 C -0.4191(2) 0.99610(16) 0.37531(12) 0.0542(5) Uani 1 1 d . . . . .
H1A H -0.483994 1.025978 0.341739 0.065 Uiso 1 1 calc R . . . .
C2 C -0.3745(2) 1.04266(14) 0.44307(12) 0.0493(5) Uani 1 1 d . . . . .
H2 H -0.410606 1.104831 0.456806 0.059 Uiso 1 1 calc R . . . .
C3 C -0.27792(18) 1.00086(12) 0.49194(10) 0.0381(4) Uani 1 1 d . . . . .
H3 H -0.247795 1.034670 0.538539 0.046 Uiso 1 1 calc R . . . .
C4 C -0.22474(16) 0.90943(11) 0.47302(9) 0.0296(3) Uani 1 1 d . . . . .
C5 C -0.27327(18) 0.86136(13) 0.40507(9) 0.0393(4) Uani 1 1 d . . . . .
H5 H -0.241034 0.797826 0.391663 0.047 Uiso 1 1 calc R . . . .
C6 C -0.3681(2) 0.90520(15) 0.35682(11) 0.0498(5) Uani 1 1 d . . . . .
H6 H -0.398573 0.872024 0.310039 0.060 Uiso 1 1 calc R . . . .
C7 C -0.11727(17) 0.89111(11) 0.59951(9) 0.0310(4) Uani 1 1 d . . . . .
C8 C -0.24010(19) 0.88422(13) 0.63659(10) 0.0408(4) Uani 1 1 d . . . . .
H8 H -0.329671 0.863078 0.610115 0.049 Uiso 1 1 calc R . . . .
C9 C -0.2330(2) 0.90782(15) 0.71146(10) 0.0513(5) Uani 1 1 d . . . . .
H9 H -0.317600 0.903302 0.736291 0.062 Uiso 1 1 calc R . . . .
C10 C -0.1033(2) 0.93800(16) 0.75048(10) 0.0562(6) Uani 1 1 d . . . . .
H10 H -0.098373 0.954759 0.802055 0.067 Uiso 1 1 calc R . . . .
C11 C 0.0194(2) 0.94369(14) 0.71404(10) 0.0492(5) Uani 1 1 d . . . . .
H11 H 0.109052 0.963507 0.740916 0.059 Uiso 1 1 calc R . . . .
C12 C 0.01296(18) 0.92084(12) 0.63893(9) 0.0375(4) Uani 1 1 d . . . . .
H12 H 0.097814 0.925506 0.614280 0.045 Uiso 1 1 calc R . . . .
C13 C -0.02625(16) 0.80001(11) 0.49533(8) 0.0274(3) Uani 1 1 d . . . . .
C14 C 0.00858(16) 0.71793(11) 0.53377(8) 0.0284(3) Uani 1 1 d . . . . .
H14 H -0.028821 0.708332 0.579722 0.034 Uiso 1 1 calc R . . . .
C15 C 0.09760(16) 0.64974(11) 0.50564(8) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.120481 0.593951 0.532802 0.034 Uiso 1 1 calc R . . . .
C16 C 0.15396(16) 0.66110(11) 0.43881(8) 0.0275(3) Uani 1 1 d . . . . .
C17 C 0.12331(19) 0.74610(13) 0.40262(9) 0.0390(4) Uani 1 1 d . . . . .
H17 H 0.164194 0.757310 0.357796 0.047 Uiso 1 1 calc R . . . .
C18 C 0.03526(18) 0.81454(12) 0.42999(9) 0.0360(4) Uani 1 1 d . . . . .
H18 H 0.016434 0.872083 0.404029 0.043 Uiso 1 1 calc R . . . .
C19 C 0.23827(16) 0.58326(11) 0.40422(8) 0.0263(3) Uani 1 1 d . . . . .
C20 C 0.16566(15) 0.50595(11) 0.35722(8) 0.0259(3) Uani 1 1 d . . . . .
C21 C 0.01333(16) 0.49908(12) 0.34215(8) 0.0309(4) Uani 1 1 d . . . . .
H21 H -0.040304 0.549863 0.362395 0.037 Uiso 1 1 calc R . . . .
C22 C -0.05633(17) 0.42187(13) 0.29970(9) 0.0345(4) Uani 1 1 d . . . . .
H22 H -0.157583 0.419623 0.289967 0.041 Uiso 1 1 calc R . . . .
C23 C 0.02043(17) 0.34477(13) 0.26984(8) 0.0332(4) Uani 1 1 d . . . . .
H23 H -0.029708 0.288911 0.242532 0.040 Uiso 1 1 calc R . . . .
C24 C 0.16564(16) 0.35007(12) 0.27995(8) 0.0299(3) Uani 1 1 d . . . . .
H24 H 0.215911 0.298766 0.257862 0.036 Uiso 1 1 calc R . . . .
C25 C 0.24472(15) 0.43072(11) 0.32292(7) 0.0251(3) Uani 1 1 d . . . . .
C26 C 0.39544(15) 0.43659(11) 0.33409(7) 0.0247(3) Uani 1 1 d . . . . .
C27 C 0.46746(15) 0.51172(11) 0.38332(8) 0.0244(3) Uani 1 1 d . . . . .
C28 C 0.61944(16) 0.51819(11) 0.40044(8) 0.0284(3) Uani 1 1 d . . . . .
H28 H 0.674801 0.471629 0.376429 0.034 Uiso 1 1 calc R . . . .
C29 C 0.68677(17) 0.58889(12) 0.44996(9) 0.0325(4) Uani 1 1 d . . . . .
H29 H 0.787579 0.589925 0.461300 0.039 Uiso 1 1 calc R . . . .
C30 C 0.60782(17) 0.66097(12) 0.48476(9) 0.0329(4) Uani 1 1 d . . . . .
H30 H 0.655567 0.710127 0.519598 0.039 Uiso 1 1 calc R . . . .
C31 C 0.46420(17) 0.66023(11) 0.46863(8) 0.0301(3) Uani 1 1 d . . . . .
H31 H 0.412974 0.710634 0.491182 0.036 Uiso 1 1 calc R . . . .
C32 C 0.38807(16) 0.58567(11) 0.41866(8) 0.0252(3) Uani 1 1 d . . . . .
C33 C 0.47775(15) 0.36535(11) 0.29126(8) 0.0248(3) Uani 1 1 d . . . . .
C34 C 0.56164(16) 0.29568(11) 0.32434(8) 0.0295(3) Uani 1 1 d . . . . .
H34 H 0.562611 0.289399 0.375974 0.035 Uiso 1 1 calc R . . . .
C35 C 0.64314(16) 0.23580(12) 0.28351(8) 0.0311(4) Uani 1 1 d . . . . .
H35 H 0.700284 0.189302 0.307338 0.037 Uiso 1 1 calc R . . . .
C36 C 0.64259(15) 0.24270(11) 0.20796(8) 0.0282(3) Uani 1 1 d . . . . .
C37 C 0.55255(15) 0.30785(11) 0.17195(8) 0.0270(3) Uani 1 1 d . . . . .
C38 C 0.47427(15) 0.36984(11) 0.21530(8) 0.0266(3) Uani 1 1 d . . . . .
H38 H 0.416834 0.416548 0.191922 0.032 Uiso 1 1 calc R . . . .
C39 C 0.54836(16) 0.30973(11) 0.09157(8) 0.0297(3) Uani 1 1 d . . . . .
C40 C 0.29786(16) 0.36230(13) 0.06354(8) 0.0314(4) Uani 1 1 d . . . . .
C41 C 0.26080(19) 0.45940(14) 0.06822(9) 0.0409(4) Uani 1 1 d . . . . .
H41 H 0.328961 0.512502 0.061564 0.049 Uiso 1 1 calc R . . . .
C42 C 0.1223(2) 0.47892(18) 0.08280(10) 0.0547(5) Uani 1 1 d . . . . .
H42 H 0.095287 0.545781 0.086008 0.066 Uiso 1 1 calc R . . . .
C43 C 0.0245(2) 0.4021(2) 0.09259(10) 0.0601(6) Uani 1 1 d . . . . .
H43 H -0.070613 0.415670 0.101685 0.072 Uiso 1 1 calc R . . . .
C44 C 0.0641(2) 0.30548(18) 0.08924(10) 0.0547(5) Uani 1 1 d . . . . .
H44 H -0.003325 0.252580 0.097348 0.066 Uiso 1 1 calc R . . . .
C45 C 0.20094(19) 0.28465(15) 0.07419(9) 0.0417(4) Uani 1 1 d . . . . .
H45 H 0.227872 0.217756 0.071227 0.050 Uiso 1 1 calc R . . . .
C46 C 0.61255(17) 0.28968(12) -0.01857(8) 0.0337(4) Uani 1 1 d . . . . .
C47 C 0.48014(17) 0.32678(12) -0.02671(8) 0.0323(4) Uani 1 1 d . . . . .
C48 C 0.40921(18) 0.34427(13) -0.09749(9) 0.0364(4) Uani 1 1 d . . . . .
C49 C 0.2699(2) 0.37570(16) -0.10941(10) 0.0491(5) Uani 1 1 d . . . . .
H49 H 0.216301 0.388018 -0.068387 0.059 Uiso 1 1 calc R . . . .
C50 C 0.2096(2) 0.38895(18) -0.17886(10) 0.0581(6) Uani 1 1 d . . . . .
H50 H 0.114748 0.409629 -0.185806 0.070 Uiso 1 1 calc R . . . .
C51 C 0.2871(2) 0.37217(16) -0.23915(10) 0.0529(5) Uani 1 1 d . . . . .
H51 H 0.245369 0.381618 -0.287391 0.063 Uiso 1 1 calc R . . . .
C52 C 0.4226(2) 0.34225(14) -0.22942(9) 0.0460(5) Uani 1 1 d . . . . .
H52 H 0.474254 0.331903 -0.271402 0.055 Uiso 1 1 calc R . . . .
C53 C 0.48890(19) 0.32611(13) -0.15953(9) 0.0398(4) Uani 1 1 d . . . . .
C54 C 0.6324(2) 0.28929(16) -0.15008(9) 0.0477(5) Uani 1 1 d . . . . .
C55 C 0.69345(19) 0.26820(14) -0.08000(9) 0.0422(4) Uani 1 1 d . . . . .
C56B C 0.8181(18) 0.2220(14) -0.0674(9) 0.049(3) Uani 0.5 1 d . . P A 1
H56B H 0.855119 0.209007 -0.018934 0.059 Uiso 0.5 1 calc R . P A 1
C57B C 0.8904(12) 0.1940(8) -0.1309(8) 0.057(3) Uani 0.5 1 d . . P A 1
H57B H 0.978828 0.163546 -0.124641 0.068 Uiso 0.5 1 calc R . P A 1
C58B C 0.8337(11) 0.2105(6) -0.1994(6) 0.073(3) Uani 0.5 1 d . . P A 1
H58B H 0.880824 0.187948 -0.240681 0.088 Uiso 0.5 1 calc R . P A 1
C59B C 0.7144(17) 0.2572(12) -0.2109(6) 0.073(4) Uani 0.5 1 d . . P A 1
H59B H 0.681128 0.270125 -0.259876 0.088 Uiso 0.5 1 calc R . P A 1
C56A C 0.8379(17) 0.2369(15) -0.0757(8) 0.054(4) Uani 0.5 1 d . . P A 2
H56A H 0.878122 0.218225 -0.029344 0.065 Uiso 0.5 1 calc R . P A 2
C57A C 0.9173(14) 0.2323(8) -0.1307(9) 0.068(4) Uani 0.5 1 d . . P A 2
H57A H 1.012254 0.211747 -0.124186 0.082 Uiso 0.5 1 calc R . P A 2
C58A C 0.8583(9) 0.2587(6) -0.2006(5) 0.063(2) Uani 0.5 1 d . . P A 2
H58A H 0.913775 0.256146 -0.241694 0.075 Uiso 0.5 1 calc R . P A 2
C59A C 0.7159(13) 0.2889(12) -0.2088(7) 0.067(4) Uani 0.5 1 d . . P A 2
H59A H 0.677599 0.309110 -0.255145 0.080 Uiso 0.5 1 calc R . P A 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 H1 0.8400 . ?
O1 C36 1.3578(17) . ?
N1 C4 1.4158(19) . ?
N1 C7 1.425(2) . ?
N1 C13 1.4206(18) . ?
N2 C39 1.375(2) . ?
N2 C40 1.4413(19) . ?
N2 C47 1.3976(19) . ?
N3 C39 1.3247(18) . ?
N3 C46 1.377(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.369(3) . ?
C1 C6 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 C5 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(2) . ?
C13 C18 1.389(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 C17 1.388(2) . ?
C16 C19 1.4947(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(2) . ?
C19 C32 1.406(2) . ?
C20 C21 1.429(2) . ?
C20 C25 1.4377(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.410(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.426(2) . ?
C25 C26 1.409(2) . ?
C26 C27 1.407(2) . ?
C26 C33 1.4952(19) . ?
C27 C28 1.430(2) . ?
C27 C32 1.4358(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.355(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.425(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.388(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C36 C37 1.407(2) . ?
C37 C38 1.4003(19) . ?
C37 C39 1.465(2) . ?
C38 H38 0.9500 . ?
C40 C41 1.373(2) . ?
C40 C45 1.377(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(2) . ?
C46 C55 1.434(2) . ?
C47 C48 1.438(2) . ?
C48 C49 1.403(2) . ?
C48 C53 1.428(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.367(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.358(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(2) . ?
C53 C54 1.465(3) . ?
C54 C55 1.406(3) . ?
C54 C59B 1.464(13) . ?
C54 C59A 1.383(14) . ?
C55 C56B 1.369(15) . ?
C55 C56A 1.442(15) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.44(2) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.351(19) . ?
C58B H58B 0.9500 . ?
C58B C59B 1.325(18) . ?
C59B H59B 0.9500 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.30(2) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.418(19) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.421(16) . ?
C59A H59A 0.9500 . ?

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
C36 O1 H1 109.5 . . ?
C4 N1 C7 120.57(12) . . ?
C4 N1 C13 120.97(12) . . ?
C13 N1 C7 118.46(12) . . ?
C39 N2 C40 126.71(12) . . ?
C39 N2 C47 106.72(12) . . ?
C47 N2 C40 125.62(13) . . ?
C39 N3 C46 105.75(13) . . ?
C2 C1 H1A 120.7 . . ?
C2 C1 C6 118.67(17) . . ?
C6 C1 H1A 120.7 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.25(17) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.20(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 N1 120.67(15) . . ?
C5 C4 N1 121.07(14) . . ?
C5 C4 C3 118.26(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.47(17) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.12(19) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 N1 120.76(15) . . ?
C12 C7 N1 120.07(14) . . ?
C12 C7 C8 119.17(15) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.50(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.19(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.53(17) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.62(18) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.99(16) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N1 120.43(13) . . ?
C14 C13 C18 118.48(13) . . ?
C18 C13 N1 121.09(13) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.42(13) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.46(14) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.37(13) . . ?
C15 C16 C19 122.05(13) . . ?
C17 C16 C19 120.50(13) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.73(14) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.40(14) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C16 119.14(13) . . ?
C32 C19 C16 121.04(13) . . ?
C32 C19 C20 119.82(13) . . ?
C19 C20 C21 121.88(13) . . ?
C19 C20 C25 120.08(13) . . ?
C21 C20 C25 118.04(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.52(14) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.42(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.23(15) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.65(14) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 117.94(13) . . ?
C26 C25 C20 119.95(13) . . ?
C26 C25 C24 122.08(13) . . ?
C25 C26 C33 119.62(13) . . ?
C27 C26 C25 119.79(12) . . ?
C27 C26 C33 120.55(13) . . ?
C26 C27 C28 122.54(13) . . ?
C26 C27 C32 120.03(13) . . ?
C28 C27 C32 117.43(13) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.86(14) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.31(15) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.18(15) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.57(14) . . ?
C32 C31 H31 119.2 . . ?
C19 C32 C27 120.16(13) . . ?
C19 C32 C31 121.25(13) . . ?
C31 C32 C27 118.59(13) . . ?
C34 C33 C26 122.96(13) . . ?
C38 C33 C26 119.07(13) . . ?
C38 C33 C34 117.94(13) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.17(14) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.61(14) . . ?
C36 C35 H35 119.7 . . ?
O1 C36 C35 117.71(13) . . ?
O1 C36 C37 122.47(13) . . ?
C35 C36 C37 119.81(13) . . ?
C36 C37 C39 118.67(13) . . ?
C38 C37 C36 118.04(13) . . ?
C38 C37 C39 123.26(13) . . ?
C33 C38 C37 122.23(13) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
N2 C39 C37 126.72(13) . . ?
N3 C39 N2 111.32(13) . . ?
N3 C39 C37 121.94(13) . . ?
C41 C40 N2 120.07(15) . . ?
C41 C40 C45 121.14(15) . . ?
C45 C40 N2 118.76(15) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.08(18) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.99(18) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 119.00(18) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N3 C46 C55 126.66(15) . . ?
C47 C46 N3 110.91(13) . . ?
C47 C46 C55 122.42(15) . . ?
N2 C47 C48 131.87(14) . . ?
C46 C47 N2 105.30(13) . . ?
C46 C47 C48 122.82(14) . . ?
C49 C48 C47 125.16(14) . . ?
C49 C48 C53 118.89(15) . . ?
C53 C48 C47 115.95(15) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.34(16) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.91(18) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.19(17) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 118.9 . . ?
C51 C52 C53 122.29(16) . . ?
C53 C52 H52 118.9 . . ?
C48 C53 C54 120.82(15) . . ?
C52 C53 C48 117.37(16) . . ?
C52 C53 C54 121.78(15) . . ?
C55 C54 C53 120.80(15) . . ?
C55 C54 C59B 114.1(6) . . ?
C59B C54 C53 124.5(6) . . ?
C59A C54 C53 119.0(5) . . ?
C59A C54 C55 119.5(5) . . ?
C46 C55 C56A 125.9(6) . . ?
C54 C55 C46 117.05(16) . . ?
C54 C55 C56A 116.7(7) . . ?
C56B C55 C46 118.1(7) . . ?
C56B C55 C54 124.6(7) . . ?
C55 C56B H56B 121.6 . . ?
C55 C56B C57B 116.7(13) . . ?
C57B C56B H56B 121.6 . . ?
C56B C57B H57B 119.7 . . ?
C58B C57B C56B 120.6(12) . . ?
C58B C57B H57B 119.7 . . ?
C57B C58B H58B 119.0 . . ?
C59B C58B C57B 122.1(10) . . ?
C59B C58B H58B 119.0 . . ?
C54 C59B H59B 119.1 . . ?
C58B C59B C54 121.8(10) . . ?
C58B C59B H59B 119.1 . . ?
C55 C56A H56A 117.6 . . ?
C57A C56A C55 124.9(13) . . ?
C57A C56A H56A 117.6 . . ?
C56A C57A H57A 120.8 . . ?
C56A C57A C58A 118.3(13) . . ?
C58A C57A H57A 120.8 . . ?
C57A C58A H58A 120.2 . . ?
C57A C58A C59A 119.6(10) . . ?
C59A C58A H58A 120.2 . . ?
C54 C59A C58A 120.6(10) . . ?
C54 C59A H59A 119.7 . . ?
C58A C59A H59A 119.7 . . ?

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
O1 C36 C37 C38 -175.14(14) . . . . ?
O1 C36 C37 C39 3.1(2) . . . . ?
N1 C4 C5 C6 -177.93(16) . . . . ?
N1 C7 C8 C9 -179.97(16) . . . . ?
N1 C7 C12 C11 -179.57(15) . . . . ?
N1 C13 C14 C15 176.39(14) . . . . ?
N1 C13 C18 C17 -176.27(16) . . . . ?
N2 C40 C41 C42 176.89(15) . . . . ?
N2 C40 C45 C44 -177.43(14) . . . . ?
N2 C47 C48 C49 -3.8(3) . . . . ?
N2 C47 C48 C53 177.23(17) . . . . ?
N3 C46 C47 N2 0.39(19) . . . . ?
N3 C46 C47 C48 -178.99(15) . . . . ?
N3 C46 C55 C54 -177.22(18) . . . . ?
N3 C46 C55 C56B 7.7(10) . . . . ?
N3 C46 C55 C56A -4.2(11) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 N1 178.88(15) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C3 C4 C5 C6 2.2(2) . . . . ?
C4 N1 C7 C8 50.9(2) . . . . ?
C4 N1 C7 C12 -129.86(16) . . . . ?
C4 N1 C13 C14 -141.60(15) . . . . ?
C4 N1 C13 C18 37.7(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
C7 N1 C4 C3 25.6(2) . . . . ?
C7 N1 C4 C5 -154.29(15) . . . . ?
C7 N1 C13 C14 39.1(2) . . . . ?
C7 N1 C13 C18 -141.59(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C7 C12 C11 -0.3(2) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C13 N1 C4 C3 -153.65(15) . . . . ?
C13 N1 C4 C5 26.4(2) . . . . ?
C13 N1 C7 C8 -129.81(16) . . . . ?
C13 N1 C7 C12 49.4(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C13 C18 C17 3.0(3) . . . . ?
C14 C15 C16 C17 3.0(2) . . . . ?
C14 C15 C16 C19 -173.89(14) . . . . ?
C15 C16 C17 C18 -2.9(3) . . . . ?
C15 C16 C19 C20 88.35(18) . . . . ?
C15 C16 C19 C32 -90.90(19) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C19 C20 C21 -0.6(2) . . . . ?
C16 C19 C20 C25 179.53(13) . . . . ?
C16 C19 C32 C27 -178.33(13) . . . . ?
C16 C19 C32 C31 2.2(2) . . . . ?
C17 C16 C19 C20 -88.42(19) . . . . ?
C17 C16 C19 C32 92.33(19) . . . . ?
C18 C13 C14 C15 -2.9(2) . . . . ?
C19 C16 C17 C18 174.06(16) . . . . ?
C19 C20 C21 C22 -176.79(14) . . . . ?
C19 C20 C25 C24 175.65(13) . . . . ?
C19 C20 C25 C26 -2.5(2) . . . . ?
C20 C19 C32 C27 2.4(2) . . . . ?
C20 C19 C32 C31 -177.06(13) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C20 C25 C26 C27 4.9(2) . . . . ?
C20 C25 C26 C33 -172.69(12) . . . . ?
C21 C20 C25 C24 -4.2(2) . . . . ?
C21 C20 C25 C26 177.70(13) . . . . ?
C21 C22 C23 C24 -3.7(2) . . . . ?
C22 C23 C24 C25 2.4(2) . . . . ?
C23 C24 C25 C20 1.5(2) . . . . ?
C23 C24 C25 C26 179.63(14) . . . . ?
C24 C25 C26 C27 -173.13(13) . . . . ?
C24 C25 C26 C33 9.3(2) . . . . ?
C25 C20 C21 C22 3.0(2) . . . . ?
C25 C26 C27 C28 176.20(13) . . . . ?
C25 C26 C27 C32 -3.7(2) . . . . ?
C25 C26 C33 C34 -116.29(16) . . . . ?
C25 C26 C33 C38 65.46(19) . . . . ?
C26 C27 C28 C29 -177.62(14) . . . . ?
C26 C27 C32 C19 0.0(2) . . . . ?
C26 C27 C32 C31 179.52(13) . . . . ?
C26 C33 C34 C35 -175.74(15) . . . . ?
C26 C33 C38 C37 177.77(14) . . . . ?
C27 C26 C33 C34 66.1(2) . . . . ?
C27 C26 C33 C38 -112.13(16) . . . . ?
C27 C28 C29 C30 -2.0(2) . . . . ?
C28 C27 C32 C19 -179.89(13) . . . . ?
C28 C27 C32 C31 -0.39(19) . . . . ?
C28 C29 C30 C31 -0.3(2) . . . . ?
C29 C30 C31 C32 2.2(2) . . . . ?
C30 C31 C32 C19 177.66(14) . . . . ?
C30 C31 C32 C27 -1.8(2) . . . . ?
C32 C19 C20 C21 178.61(13) . . . . ?
C32 C19 C20 C25 -1.2(2) . . . . ?
C32 C27 C28 C29 2.3(2) . . . . ?
C33 C26 C27 C28 -6.2(2) . . . . ?
C33 C26 C27 C32 173.88(12) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C33 C38 C37 -0.6(2) . . . . ?
C34 C35 C36 O1 176.93(14) . . . . ?
C34 C35 C36 C37 -3.2(2) . . . . ?
C35 C36 C37 C38 5.0(2) . . . . ?
C35 C36 C37 C39 -176.75(14) . . . . ?
C36 C37 C38 C33 -3.2(2) . . . . ?
C36 C37 C39 N2 156.45(15) . . . . ?
C36 C37 C39 N3 -21.9(2) . . . . ?
C38 C33 C34 C35 2.5(2) . . . . ?
C38 C37 C39 N2 -25.4(2) . . . . ?
C38 C37 C39 N3 156.27(15) . . . . ?
C39 N2 C40 C41 107.38(19) . . . . ?
C39 N2 C40 C45 -74.7(2) . . . . ?
C39 N2 C47 C46 -0.11(17) . . . . ?
C39 N2 C47 C48 179.20(18) . . . . ?
C39 N3 C46 C47 -0.53(19) . . . . ?
C39 N3 C46 C55 178.37(17) . . . . ?
C39 C37 C38 C33 178.70(14) . . . . ?
C40 N2 C39 N3 169.02(15) . . . . ?
C40 N2 C39 C37 -9.4(3) . . . . ?
C40 N2 C47 C46 -169.51(15) . . . . ?
C40 N2 C47 C48 9.8(3) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C40 C45 C44 0.5(2) . . . . ?
C41 C42 C43 C44 1.1(3) . . . . ?
C42 C43 C44 C45 -1.7(3) . . . . ?
C43 C44 C45 C40 0.8(3) . . . . ?
C45 C40 C41 C42 -1.0(2) . . . . ?
C46 N3 C39 N2 0.46(18) . . . . ?
C46 N3 C39 C37 179.00(14) . . . . ?
C46 C47 C48 C49 175.45(18) . . . . ?
C46 C47 C48 C53 -3.6(3) . . . . ?
C46 C55 C56B C57B 174.9(10) . . . . ?
C46 C55 C56A C57A -169.0(12) . . . . ?
C47 N2 C39 N3 -0.23(18) . . . . ?
C47 N2 C39 C37 -178.69(15) . . . . ?
C47 N2 C40 C41 -85.3(2) . . . . ?
C47 N2 C40 C45 92.66(19) . . . . ?
C47 C46 C55 C54 1.6(3) . . . . ?
C47 C46 C55 C56B -173.5(10) . . . . ?
C47 C46 C55 C56A 174.6(10) . . . . ?
C47 C48 C49 C50 -178.9(2) . . . . ?
C47 C48 C53 C52 179.86(16) . . . . ?
C47 C48 C53 C54 1.6(3) . . . . ?
C48 C49 C50 C51 -0.6(3) . . . . ?
C48 C53 C54 C55 1.9(3) . . . . ?
C48 C53 C54 C59B 172.2(8) . . . . ?
C48 C53 C54 C59A -168.9(8) . . . . ?
C49 C48 C53 C52 0.8(3) . . . . ?
C49 C48 C53 C54 -177.47(18) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C51 C52 C53 C48 -1.2(3) . . . . ?
C51 C52 C53 C54 177.0(2) . . . . ?
C52 C53 C54 C55 -176.31(19) . . . . ?
C52 C53 C54 C59B -6.0(9) . . . . ?
C52 C53 C54 C59A 12.9(8) . . . . ?
C53 C48 C49 C50 0.1(3) . . . . ?
C53 C54 C55 C46 -3.4(3) . . . . ?
C53 C54 C55 C56B 171.3(10) . . . . ?
C53 C54 C55 C56A -177.1(9) . . . . ?
C53 C54 C59B C58B -169.5(10) . . . . ?
C53 C54 C59A C58A 176.7(9) . . . . ?
C54 C55 C56B C57B 0(2) . . . . ?
C54 C55 C56A C57A 4(2) . . . . ?
C55 C46 C47 N2 -178.56(16) . . . . ?
C55 C46 C47 C48 2.1(3) . . . . ?
C55 C54 C59B C58B 1.4(17) . . . . ?
C55 C54 C59A C58A 5.8(16) . . . . ?
C55 C56B C57B C58B -2(2) . . . . ?
C55 C56A C57A C58A -1(2) . . . . ?
C56B C57B C58B C59B 3.5(19) . . . . ?
C57B C58B C59B C54 -3(2) . . . . ?
C59B C54 C55 C46 -174.7(8) . . . . ?
C59B C54 C55 C56B 0.0(13) . . . . ?
C56A C57A C58A C59A -0.1(18) . . . . ?
C57A C58A C59A C54 -2.4(17) . . . . ?
C59A C54 C55 C46 167.3(8) . . . . ?
C59A C54 C55 C56A -6.3(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.103 0.000 0.000 343.8 105.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
