# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2128041'
loop_
_audit_author_name
_audit_author_address
'Kamil Kupietz'
;Lukasiewicz Research Network PORT Polish Center for Technology Development
Poland
;
_audit_update_record             
;
2021-12-12 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
11,16,21-triphenyl-5,6-dimethoxyketophenathriporphyrin
_chemical_name_common            Ketophenathriporphyrin
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H30 N2 O3'
_chemical_formula_weight         658.72

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.109(3)
_cell_length_b                   11.704(3)
_cell_length_c                   13.820(4)
_cell_angle_alpha                81.76(4)
_cell_angle_beta                 71.15(3)
_cell_angle_gamma                75.07(3)
_cell_volume                     1639.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2457
_cell_measurement_theta_min      3.3839
_cell_measurement_theta_max      78.3192
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            12222
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         78.541
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6771
_reflns_number_gt                3657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6771
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.2353
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1408(4) 0.3168(3) 0.5314(3) 0.0321(8) Uani 1 1 d . . . . .
C2 C 0.0138(4) 0.2905(3) 0.5722(3) 0.0343(8) Uani 1 1 d . . . . .
H2 H -0.034308 0.307640 0.641078 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0419(4) 0.2424(4) 0.5181(3) 0.0386(9) Uani 1 1 d . . . . .
H3 H -0.126846 0.228467 0.550613 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0207(4) 0.2128(4) 0.4167(3) 0.0400(9) Uani 1 1 d . . . . .
C5 C -0.0267(4) 0.1710(4) 0.3441(4) 0.0437(10) Uani 1 1 d . . . . .
C6 C 0.0386(4) 0.1659(4) 0.2456(4) 0.0419(10) Uani 1 1 d . . . . .
C7 C 0.1685(4) 0.1927(4) 0.2037(3) 0.0395(9) Uani 1 1 d . . . . .
C8 C 0.2501(4) 0.2001(4) 0.1017(3) 0.0379(9) Uani 1 1 d . . . . .
H8 H 0.223810 0.180580 0.048384 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3646(4) 0.2341(4) 0.0773(3) 0.0376(9) Uani 1 1 d . . . . .
H9 H 0.416208 0.234632 0.007421 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4134(4) 0.2696(3) 0.1512(3) 0.0306(8) Uani 1 1 d . . . . .
C11 C 0.5274(4) 0.3200(3) 0.1140(3) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.5405(4) 0.4144(3) 0.1562(3) 0.0328(8) Uani 1 1 d . . . . .
C13 C 0.6493(4) 0.4773(3) 0.1149(3) 0.0312(8) Uani 1 1 d . . . . .
H13 H 0.724930 0.457207 0.058045 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6189(4) 0.5681(3) 0.1742(3) 0.0340(8) Uani 1 1 d . . . . .
H14 H 0.668446 0.625808 0.166256 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4953(4) 0.5618(3) 0.2537(3) 0.0309(8) Uani 1 1 d . . . . .
C16 C 0.4426(4) 0.6342(3) 0.3405(3) 0.0324(8) Uani 1 1 d . . . . .
C17 C 0.3676(4) 0.5937(3) 0.4339(3) 0.0308(8) Uani 1 1 d . . . . .
C18 C 0.3377(4) 0.6331(3) 0.5361(3) 0.0318(8) Uani 1 1 d . . . . .
H18 H 0.359233 0.700148 0.552205 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2745(4) 0.5579(3) 0.6033(3) 0.0317(8) Uani 1 1 d . . . . .
H19 H 0.247343 0.560908 0.675642 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2537(4) 0.4700(3) 0.5479(3) 0.0315(8) Uani 1 1 d . . . . .
C21 C 0.1778(4) 0.3894(3) 0.5898(3) 0.0323(8) Uani 1 1 d . . . . .
C22 C 0.2085(4) 0.2801(4) 0.4317(3) 0.0356(9) Uani 1 1 d . . . . .
C23 C 0.1430(4) 0.2345(3) 0.3791(3) 0.0373(9) Uani 1 1 d . . . . .
C24 C 0.2181(4) 0.2223(3) 0.2733(3) 0.0367(9) Uani 1 1 d . . . . .
C25 C 0.3351(4) 0.2577(3) 0.2529(3) 0.0342(8) Uani 1 1 d . . . . .
C28 C 0.3463(4) 0.2725(3) 0.3575(3) 0.0348(8) Uani 1 1 d . . . . .
O28 O 0.4459(3) 0.2675(2) 0.3778(2) 0.0344(6) Uani 1 1 d . . . . .
C5B C -0.1460(7) 0.0248(6) 0.3946(10) 0.138(5) Uani 1 1 d . . . . .
H5BA H -0.229960 0.012916 0.394087 0.206 Uiso 1 1 calc R U . . .
H5BB H -0.129958 -0.008651 0.459703 0.206 Uiso 1 1 calc R U . . .
H5BC H -0.076030 -0.014902 0.337848 0.206 Uiso 1 1 calc R U . . .
O5 O -0.1490(3) 0.1447(3) 0.3837(3) 0.0501(8) Uani 1 1 d . . . . .
C6A C -0.1329(5) 0.1948(6) 0.1715(5) 0.0655(15) Uani 1 1 d . . . . .
H6AA H -0.143036 0.189654 0.104512 0.098 Uiso 1 1 calc R U . . .
H6AB H -0.147466 0.278218 0.184360 0.098 Uiso 1 1 calc R U . . .
H6AC H -0.196566 0.158081 0.225030 0.098 Uiso 1 1 calc R U . . .
O6 O -0.0060(3) 0.1353(3) 0.1723(3) 0.0496(8) Uani 1 1 d . . . . .
N26 N 0.4488(4) 0.4730(3) 0.2414(2) 0.0356(7) Uani 1 1 d . . . . .
N27 N 0.3144(4) 0.4981(3) 0.4461(3) 0.0344(7) Uani 1 1 d . . . . .
H27 H 0.326(6) 0.455(6) 0.395(5) 0.073(18) Uiso 1 1 d . . . . .
C11A C 0.6297(4) 0.2710(4) 0.0196(3) 0.0356(8) Uani 1 1 d . . . . .
C11B C 0.6852(5) 0.1506(4) 0.0195(4) 0.0432(10) Uani 1 1 d . . . . .
H11B H 0.657358 0.100351 0.078707 0.052 Uiso 1 1 calc R U . . .
C11C C 0.7825(5) 0.1022(4) -0.0675(4) 0.0529(12) Uani 1 1 d . . . . .
H11C H 0.821624 0.019804 -0.066800 0.063 Uiso 1 1 calc R U . . .
C11D C 0.8209(5) 0.1750(5) -0.1539(4) 0.0521(12) Uani 1 1 d . . . . .
H11D H 0.886803 0.142498 -0.212798 0.063 Uiso 1 1 calc R U . . .
C11E C 0.7639(5) 0.2953(5) -0.1556(4) 0.0493(11) Uani 1 1 d . . . . .
H11E H 0.789844 0.345036 -0.215527 0.059 Uiso 1 1 calc R U . . .
C11F C 0.6678(4) 0.3428(4) -0.0681(3) 0.0423(10) Uani 1 1 d . . . . .
H11F H 0.628433 0.425074 -0.069034 0.051 Uiso 1 1 calc R U . . .
C16A C 0.4789(4) 0.7516(3) 0.3283(3) 0.0344(8) Uani 1 1 d . . . . .
C16B C 0.4614(5) 0.8285(4) 0.2441(4) 0.0460(10) Uani 1 1 d . . . . .
H16B H 0.431518 0.803287 0.195363 0.055 Uiso 1 1 calc R U . . .
C16C C 0.4867(5) 0.9401(4) 0.2303(4) 0.0543(12) Uani 1 1 d . . . . .
H16C H 0.474213 0.991058 0.172689 0.065 Uiso 1 1 calc R U . . .
C16D C 0.5303(5) 0.9772(4) 0.3008(4) 0.0517(12) Uani 1 1 d . . . . .
H16D H 0.546229 1.054500 0.292171 0.062 Uiso 1 1 calc R U . . .
C16E C 0.5509(4) 0.9022(4) 0.3841(3) 0.0430(10) Uani 1 1 d . . . . .
H16E H 0.582072 0.927566 0.431971 0.052 Uiso 1 1 calc R U . . .
C16F C 0.5257(4) 0.7896(4) 0.3970(3) 0.0386(9) Uani 1 1 d . . . . .
H16F H 0.540763 0.738029 0.453608 0.046 Uiso 1 1 calc R U . . .
C21A C 0.1165(4) 0.3832(4) 0.7033(3) 0.0358(8) Uani 1 1 d . . . . .
C21B C 0.0313(5) 0.4811(4) 0.7543(3) 0.0456(10) Uani 1 1 d . . . . .
H21B H 0.008477 0.552884 0.715735 0.055 Uiso 1 1 calc R U . . .
C21C C -0.0209(5) 0.4757(5) 0.8602(4) 0.0553(13) Uani 1 1 d . . . . .
H21C H -0.078412 0.543274 0.893816 0.066 Uiso 1 1 calc R U . . .
C21D C 0.0119(6) 0.3705(6) 0.9169(4) 0.0607(15) Uani 1 1 d . . . . .
H21D H -0.021195 0.366646 0.989549 0.073 Uiso 1 1 calc R U . . .
C21E C 0.0922(5) 0.2720(5) 0.8674(3) 0.0512(12) Uani 1 1 d . . . . .
H21E H 0.111674 0.199638 0.906231 0.061 Uiso 1 1 calc R U . . .
C21F C 0.1449(4) 0.2772(4) 0.7620(3) 0.0411(9) Uani 1 1 d . . . . .
H21F H 0.200769 0.208575 0.729032 0.049 Uiso 1 1 calc R U . . .


_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
C1 C22 1.408(6) . ?
C1 C2 1.437(6) . ?
C1 C21 1.459(5) . ?
C2 C3 1.364(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C23 1.366(6) . ?
C4 C5 1.462(6) . ?
C5 C6 1.322(7) . ?
C5 O5 1.389(6) . ?
C6 O6 1.386(5) . ?
C6 C7 1.468(6) . ?
C7 C24 1.373(5) . ?
C7 C8 1.413(6) . ?
C8 C9 1.354(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(5) . ?
C9 H9 0.9500 . ?
C10 C25 1.404(6) . ?
C10 C11 1.447(6) . ?
C11 C12 1.379(5) . ?
C11 C11A 1.498(5) . ?
C12 N26 1.411(5) . ?
C12 C13 1.491(6) . ?
C13 C14 1.342(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.467(6) . ?
C14 H14 0.9500 . ?
C15 N26 1.326(5) . ?
C15 C16 1.443(5) . ?
C16 C17 1.384(6) . ?
C16 C16A 1.502(5) . ?
C17 N27 1.360(5) . ?
C17 C18 1.458(5) . ?
C18 C19 1.339(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.471(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(6) . ?
C20 N27 1.382(5) . ?
C21 C21A 1.494(5) . ?
C22 C23 1.414(5) . ?
C22 C28 1.531(6) . ?
C23 C24 1.436(6) . ?
C24 C25 1.395(6) . ?
C25 C28 1.528(6) . ?
C28 O28 1.212(5) . ?
C5B O5 1.382(7) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A O6 1.405(6) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
N27 H27 0.89(6) . ?
C11A C11F 1.384(6) . ?
C11A C11B 1.385(6) . ?
C11B C11C 1.406(6) . ?
C11B H11B 0.9500 . ?
C11C C11D 1.378(8) . ?
C11C H11C 0.9500 . ?
C11D C11E 1.387(7) . ?
C11D H11D 0.9500 . ?
C11E C11F 1.401(6) . ?
C11E H11E 0.9500 . ?
C11F H11F 0.9500 . ?
C16A C16F 1.388(6) . ?
C16A C16B 1.399(6) . ?
C16B C16C 1.380(6) . ?
C16B H16B 0.9500 . ?
C16C C16D 1.380(7) . ?
C16C H16C 0.9500 . ?
C16D C16E 1.388(7) . ?
C16D H16D 0.9500 . ?
C16E C16F 1.392(6) . ?
C16E H16E 0.9500 . ?
C16F H16F 0.9500 . ?
C21A C21B 1.396(6) . ?
C21A C21F 1.404(6) . ?
C21B C21C 1.388(7) . ?
C21B H21B 0.9500 . ?
C21C C21D 1.393(8) . ?
C21C H21C 0.9500 . ?
C21D C21E 1.375(8) . ?
C21D H21D 0.9500 . ?
C21E C21F 1.383(6) . ?
C21E H21E 0.9500 . ?
C21F H21F 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
C22 C1 C2 113.8(3) . . ?
C22 C1 C21 127.5(4) . . ?
C2 C1 C21 118.1(3) . . ?
C3 C2 C1 124.0(4) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C23 C4 C3 113.3(4) . . ?
C23 C4 C5 116.0(4) . . ?
C3 C4 C5 130.6(4) . . ?
C6 C5 O5 121.9(4) . . ?
C6 C5 C4 122.2(4) . . ?
O5 C5 C4 115.8(4) . . ?
C5 C6 O6 124.6(4) . . ?
C5 C6 C7 121.9(4) . . ?
O6 C6 C7 113.5(4) . . ?
C24 C7 C8 113.1(4) . . ?
C24 C7 C6 115.9(4) . . ?
C8 C7 C6 130.9(4) . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 124.1(4) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C25 C10 C11 127.5(3) . . ?
C25 C10 C9 113.6(4) . . ?
C11 C10 C9 118.8(3) . . ?
C12 C11 C10 123.5(4) . . ?
C12 C11 C11A 119.9(4) . . ?
C10 C11 C11A 116.4(3) . . ?
C11 C12 N26 125.8(4) . . ?
C11 C12 C13 125.7(4) . . ?
N26 C12 C13 108.4(3) . . ?
C14 C13 C12 106.1(3) . . ?
C14 C13 H13 127.0 . . ?
C12 C13 H13 127.0 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
N26 C15 C16 125.3(4) . . ?
N26 C15 C14 111.3(3) . . ?
C16 C15 C14 123.0(3) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 C16A 121.0(3) . . ?
C15 C16 C16A 117.8(3) . . ?
N27 C17 C16 123.6(3) . . ?
N27 C17 C18 106.4(3) . . ?
C16 C17 C18 129.8(4) . . ?
C19 C18 C17 107.7(3) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
C18 C19 C20 109.6(3) . . ?
C18 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C21 C20 N27 129.5(3) . . ?
C21 C20 C19 126.1(4) . . ?
N27 C20 C19 104.0(3) . . ?
C20 C21 C1 125.0(3) . . ?
C20 C21 C21A 118.0(3) . . ?
C1 C21 C21A 116.7(3) . . ?
C1 C22 C23 118.8(4) . . ?
C1 C22 C28 136.6(4) . . ?
C23 C22 C28 104.6(3) . . ?
C4 C23 C22 127.1(4) . . ?
C4 C23 C24 121.9(4) . . ?
C22 C23 C24 110.8(4) . . ?
C7 C24 C25 127.3(4) . . ?
C7 C24 C23 121.7(4) . . ?
C25 C24 C23 110.6(3) . . ?
C24 C25 C10 119.5(4) . . ?
C24 C25 C28 105.6(3) . . ?
C10 C25 C28 134.8(4) . . ?
O28 C28 C25 126.6(4) . . ?
O28 C28 C22 127.9(4) . . ?
C25 C28 C22 105.2(3) . . ?
O5 C5B H5BA 109.5 . . ?
O5 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
O5 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C5B O5 C5 114.0(4) . . ?
O6 C6A H6AA 109.5 . . ?
O6 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
O6 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C6 O6 C6A 116.4(4) . . ?
C15 N26 C12 106.7(3) . . ?
C17 N27 C20 112.3(3) . . ?
C17 N27 H27 123(4) . . ?
C20 N27 H27 125(4) . . ?
C11F C11A C11B 119.3(4) . . ?
C11F C11A C11 121.5(4) . . ?
C11B C11A C11 119.2(4) . . ?
C11A C11B C11C 120.5(4) . . ?
C11A C11B H11B 119.8 . . ?
C11C C11B H11B 119.8 . . ?
C11D C11C C11B 119.6(5) . . ?
C11D C11C H11C 120.2 . . ?
C11B C11C H11C 120.2 . . ?
C11C C11D C11E 120.5(4) . . ?
C11C C11D H11D 119.8 . . ?
C11E C11D H11D 119.8 . . ?
C11D C11E C11F 119.5(5) . . ?
C11D C11E H11E 120.3 . . ?
C11F C11E H11E 120.3 . . ?
C11A C11F C11E 120.7(4) . . ?
C11A C11F H11F 119.7 . . ?
C11E C11F H11F 119.7 . . ?
C16F C16A C16B 118.1(4) . . ?
C16F C16A C16 123.9(4) . . ?
C16B C16A C16 118.0(4) . . ?
C16C C16B C16A 121.4(4) . . ?
C16C C16B H16B 119.3 . . ?
C16A C16B H16B 119.3 . . ?
C16D C16C C16B 119.6(5) . . ?
C16D C16C H16C 120.2 . . ?
C16B C16C H16C 120.2 . . ?
C16C C16D C16E 120.4(4) . . ?
C16C C16D H16D 119.8 . . ?
C16E C16D H16D 119.8 . . ?
C16D C16E C16F 119.5(4) . . ?
C16D C16E H16E 120.2 . . ?
C16F C16E H16E 120.2 . . ?
C16A C16F C16E 121.0(4) . . ?
C16A C16F H16F 119.5 . . ?
C16E C16F H16F 119.5 . . ?
C21B C21A C21F 118.1(4) . . ?
C21B C21A C21 121.8(4) . . ?
C21F C21A C21 120.1(4) . . ?
C21C C21B C21A 121.3(5) . . ?
C21C C21B H21B 119.4 . . ?
C21A C21B H21B 119.4 . . ?
C21B C21C C21D 119.5(5) . . ?
C21B C21C H21C 120.3 . . ?
C21D C21C H21C 120.3 . . ?
C21E C21D C21C 119.9(4) . . ?
C21E C21D H21D 120.1 . . ?
C21C C21D H21D 120.1 . . ?
C21D C21E C21F 120.8(5) . . ?
C21D C21E H21E 119.6 . . ?
C21F C21E H21E 119.6 . . ?
C21E C21F C21A 120.4(4) . . ?
C21E C21F H21F 119.8 . . ?
C21A C21F H21F 119.8 . . ?

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
C22 C1 C2 C3 -4.6(6) . . . . ?
C21 C1 C2 C3 167.9(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C23 1.3(6) . . . . ?
C2 C3 C4 C5 -173.9(4) . . . . ?
C23 C4 C5 C6 -6.7(6) . . . . ?
C3 C4 C5 C6 168.4(4) . . . . ?
C23 C4 C5 O5 177.6(4) . . . . ?
C3 C4 C5 O5 -7.3(7) . . . . ?
O5 C5 C6 O6 0.3(7) . . . . ?
C4 C5 C6 O6 -175.1(4) . . . . ?
O5 C5 C6 C7 -179.5(4) . . . . ?
C4 C5 C6 C7 5.1(7) . . . . ?
C5 C6 C7 C24 0.5(6) . . . . ?
O6 C6 C7 C24 -179.3(4) . . . . ?
C5 C6 C7 C8 -175.4(5) . . . . ?
O6 C6 C7 C8 4.8(7) . . . . ?
C24 C7 C8 C9 -0.5(6) . . . . ?
C6 C7 C8 C9 175.5(4) . . . . ?
C7 C8 C9 C10 -2.0(7) . . . . ?
C8 C9 C10 C25 4.3(6) . . . . ?
C8 C9 C10 C11 -171.3(4) . . . . ?
C25 C10 C11 C12 -35.1(6) . . . . ?
C9 C10 C11 C12 139.8(4) . . . . ?
C25 C10 C11 C11A 149.9(4) . . . . ?
C9 C10 C11 C11A -35.2(5) . . . . ?
C10 C11 C12 N26 1.8(6) . . . . ?
C11A C11 C12 N26 176.6(3) . . . . ?
C10 C11 C12 C13 -173.6(3) . . . . ?
C11A C11 C12 C13 1.2(6) . . . . ?
C11 C12 C13 C14 175.5(4) . . . . ?
N26 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 N26 -2.2(5) . . . . ?
C13 C14 C15 C16 170.3(3) . . . . ?
N26 C15 C16 C17 22.3(6) . . . . ?
C14 C15 C16 C17 -149.1(4) . . . . ?
N26 C15 C16 C16A -161.6(4) . . . . ?
C14 C15 C16 C16A 27.0(5) . . . . ?
C15 C16 C17 N27 -14.8(6) . . . . ?
C16A C16 C17 N27 169.2(4) . . . . ?
C15 C16 C17 C18 159.8(4) . . . . ?
C16A C16 C17 C18 -16.2(6) . . . . ?
N27 C17 C18 C19 2.5(4) . . . . ?
C16 C17 C18 C19 -172.7(4) . . . . ?
C17 C18 C19 C20 -3.1(4) . . . . ?
C18 C19 C20 C21 -170.7(4) . . . . ?
C18 C19 C20 N27 2.6(4) . . . . ?
N27 C20 C21 C1 -2.4(7) . . . . ?
C19 C20 C21 C1 169.1(4) . . . . ?
N27 C20 C21 C21A -175.8(4) . . . . ?
C19 C20 C21 C21A -4.3(6) . . . . ?
C22 C1 C21 C20 26.2(6) . . . . ?
C2 C1 C21 C20 -145.1(4) . . . . ?
C22 C1 C21 C21A -160.3(4) . . . . ?
C2 C1 C21 C21A 28.4(5) . . . . ?
C2 C1 C22 C23 6.5(5) . . . . ?
C21 C1 C22 C23 -165.1(4) . . . . ?
C2 C1 C22 C28 -172.0(4) . . . . ?
C21 C1 C22 C28 16.4(7) . . . . ?
C3 C4 C23 C22 1.0(6) . . . . ?
C5 C4 C23 C22 177.0(4) . . . . ?
C3 C4 C23 C24 -173.2(4) . . . . ?
C5 C4 C23 C24 2.8(6) . . . . ?
C1 C22 C23 C4 -5.2(6) . . . . ?
C28 C22 C23 C4 173.7(4) . . . . ?
C1 C22 C23 C24 169.5(4) . . . . ?
C28 C22 C23 C24 -11.6(4) . . . . ?
C8 C7 C24 C25 0.4(6) . . . . ?
C6 C7 C24 C25 -176.2(4) . . . . ?
C8 C7 C24 C23 172.2(4) . . . . ?
C6 C7 C24 C23 -4.4(6) . . . . ?
C4 C23 C24 C7 2.7(6) . . . . ?
C22 C23 C24 C7 -172.4(4) . . . . ?
C4 C23 C24 C25 175.7(4) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C7 C24 C25 C10 2.1(7) . . . . ?
C23 C24 C25 C10 -170.4(4) . . . . ?
C7 C24 C25 C28 -176.8(4) . . . . ?
C23 C24 C25 C28 10.6(4) . . . . ?
C11 C10 C25 C24 170.9(4) . . . . ?
C9 C10 C25 C24 -4.2(5) . . . . ?
C11 C10 C25 C28 -10.5(7) . . . . ?
C9 C10 C25 C28 174.4(4) . . . . ?
C24 C25 C28 O28 156.3(4) . . . . ?
C10 C25 C28 O28 -22.3(7) . . . . ?
C24 C25 C28 C22 -17.2(4) . . . . ?
C10 C25 C28 C22 164.1(4) . . . . ?
C1 C22 C28 O28 22.6(7) . . . . ?
C23 C22 C28 O28 -156.0(4) . . . . ?
C1 C22 C28 C25 -164.0(4) . . . . ?
C23 C22 C28 C25 17.4(4) . . . . ?
C6 C5 O5 C5B 76.8(8) . . . . ?
C4 C5 O5 C5B -107.6(7) . . . . ?
C5 C6 O6 C6A 49.8(7) . . . . ?
C7 C6 O6 C6A -130.4(5) . . . . ?
C16 C15 N26 C12 -170.5(4) . . . . ?
C14 C15 N26 C12 1.8(4) . . . . ?
C11 C12 N26 C15 -176.9(4) . . . . ?
C13 C12 N26 C15 -0.8(4) . . . . ?
C16 C17 N27 C20 174.7(4) . . . . ?
C18 C17 N27 C20 -0.9(4) . . . . ?
C21 C20 N27 C17 172.1(4) . . . . ?
C19 C20 N27 C17 -0.9(4) . . . . ?
C12 C11 C11A C11F -53.8(6) . . . . ?
C10 C11 C11A C11F 121.4(4) . . . . ?
C12 C11 C11A C11B 127.7(4) . . . . ?
C10 C11 C11A C11B -57.2(5) . . . . ?
C11F C11A C11B C11C 2.2(7) . . . . ?
C11 C11A C11B C11C -179.2(4) . . . . ?
C11A C11B C11C C11D -1.3(7) . . . . ?
C11B C11C C11D C11E -0.2(7) . . . . ?
C11C C11D C11E C11F 0.7(7) . . . . ?
C11B C11A C11F C11E -1.6(7) . . . . ?
C11 C11A C11F C11E 179.8(4) . . . . ?
C11D C11E C11F C11A 0.2(7) . . . . ?
C17 C16 C16A C16F 45.9(6) . . . . ?
C15 C16 C16A C16F -130.2(4) . . . . ?
C17 C16 C16A C16B -132.4(4) . . . . ?
C15 C16 C16A C16B 51.5(5) . . . . ?
C16F C16A C16B C16C -1.5(7) . . . . ?
C16 C16A C16B C16C 176.9(5) . . . . ?
C16A C16B C16C C16D 0.0(8) . . . . ?
C16B C16C C16D C16E 1.2(8) . . . . ?
C16C C16D C16E C16F -0.9(7) . . . . ?
C16B C16A C16F C16E 1.8(6) . . . . ?
C16 C16A C16F C16E -176.5(4) . . . . ?
C16D C16E C16F C16A -0.7(7) . . . . ?
C20 C21 C21A C21B 59.1(6) . . . . ?
C1 C21 C21A C21B -114.8(4) . . . . ?
C20 C21 C21A C21F -120.2(4) . . . . ?
C1 C21 C21A C21F 65.8(5) . . . . ?
C21F C21A C21B C21C 2.1(7) . . . . ?
C21 C21A C21B C21C -177.3(4) . . . . ?
C21A C21B C21C C21D -0.3(8) . . . . ?
C21B C21C C21D C21E -1.9(8) . . . . ?
C21C C21D C21E C21F 2.3(8) . . . . ?
C21D C21E C21F C21A -0.5(7) . . . . ?
C21B C21A C21F C21E -1.7(6) . . . . ?
C21 C21A C21F C21E 177.7(4) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.088


# start Validation Reply Form
_vrf_PLAT097_7                   
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.86 eA-3
RESPONSE: Partial disorder of the structure. 
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'slow evaporation from MeOH / CH2Cl2'
