# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_k
_database_code_depnum_ccdc_archive 'CCDC 1534791'
_audit_update_record             
;
2017-02-27 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Cu(III)-5,15-(m-nitrophenyl)-10-(p-dimethylamino-phenyl)corrole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 Cu N7 O4'
_chemical_formula_weight         812.34

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'
Cu Cu 0.3201 1.2651 '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                   8.525(2)
_cell_length_b                   12.695(4)
_cell_length_c                   18.656(5)
_cell_angle_alpha                71.592(14)
_cell_angle_beta                 82.114(14)
_cell_angle_gamma                80.691(15)
_cell_volume                     1882.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1942
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.05

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20148
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6602
_reflns_number_gt                3084
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6602
_refine_ls_number_parameters     541
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.43601(8) 1.17093(6) 0.39607(4) 0.0380(3) Uani 1 1 d . . . . .
N4 N 0.5029(5) 1.1596(4) 0.4898(3) 0.0411(13) Uani 1 1 d . . . . .
N3 N 0.2271(5) 1.2341(4) 0.4237(2) 0.0326(12) Uani 1 1 d . . . . .
C9 C 0.4219(7) 1.1766(5) 0.5556(3) 0.0398(16) Uani 1 1 d . . . . .
N2 N 0.6418(5) 1.0908(4) 0.3854(3) 0.0405(13) Uani 1 1 d . . . . .
N1 N 0.4139(5) 1.2028(4) 0.2919(2) 0.0344(12) Uani 1 1 d . . . . .
C8 C 0.7380(7) 1.0809(5) 0.3214(3) 0.0411(16) Uani 1 1 d . . . . .
C7 C 0.6468(7) 1.1017(5) 0.5067(4) 0.0490(18) Uani 1 1 d . . . . .
C6 C 0.1839(6) 1.2679(5) 0.4883(3) 0.0350(15) Uani 1 1 d . . . . .
C5 C 0.0505(6) 1.3525(5) 0.4741(4) 0.0442(17) Uani 1 1 d . . . . .
H5A H -0.0022 1.3891 0.5082 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5148(7) 1.1565(5) 0.2419(3) 0.0388(16) Uani 1 1 d . . . . .
C3 C 0.2673(7) 1.2330(5) 0.5546(3) 0.0382(15) Uani 1 1 d . . . . .
C2 C 0.1232(6) 1.2968(5) 0.3702(3) 0.0350(15) Uani 1 1 d . . . . .
C1 C 0.2666(6) 1.2358(5) 0.2619(3) 0.0360(15) Uani 1 1 d . . . . .
C18 C 0.5263(7) 1.1295(5) 0.6146(3) 0.0472(17) Uani 1 1 d . . . . .
H18A H 0.5039 1.1301 0.6647 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2771(7) 1.2084(5) 0.1933(3) 0.0468(17) Uani 1 1 d . . . . .
H16A H 0.1948 1.2208 0.1625 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1897(7) 1.2646(5) 0.6222(3) 0.0390(16) Uani 1 1 d . . . . .
C11 C 0.7877(7) 1.0986(5) 0.1856(3) 0.0420(16) Uani 1 1 d . . . . .
C15 C 0.0135(6) 1.3706(5) 0.4030(3) 0.0417(16) Uani 1 1 d . . . . .
H15A H -0.0687 1.4219 0.3794 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7955(6) 1.1878(5) 0.1202(3) 0.0392(15) Uani 1 1 d . . . . .
H12A H 0.7266 1.2538 0.1160 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8905(8) 1.0012(6) 0.1879(4) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.8830 0.9392 0.2307 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4289(7) 1.1607(5) 0.1804(3) 0.0502(17) Uani 1 1 d . . . . .
H14A H 0.4692 1.1354 0.1390 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6760(7) 1.1103(5) 0.2523(3) 0.0387(16) Uani 1 1 d . . . . .
O1 O 1.0094(8) 1.2593(5) -0.0605(3) 0.113(2) Uani 1 1 d . . . . .
C24 C 0.9075(7) 1.1771(5) 0.0614(3) 0.0451(16) Uani 1 1 d . . . . .
O2 O 0.8167(7) 1.3543(5) -0.0131(3) 0.0921(19) Uani 1 1 d . . . . .
C25 C 1.0118(8) 1.0821(7) 0.0653(4) 0.064(2) Uani 1 1 d . . . . .
H25A H 1.0876 1.0781 0.0250 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0341(7) 1.2478(5) 0.6493(3) 0.0430(16) Uani 1 1 d . . . . .
H20A H -0.0241 1.2143 0.6258 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0468(10) 1.3311(6) 0.7476(4) 0.061(2) Uani 1 1 d . . . . .
H22A H -0.0017 1.3528 0.7894 0.074 Uiso 1 1 calc R U . . .
C21 C -0.0347(8) 1.2806(6) 0.7110(4) 0.0496(18) Uani 1 1 d . . . . .
N5 N 0.9112(8) 1.2709(6) -0.0092(3) 0.0651(17) Uani 1 1 d . . . . .
C23 C 0.6645(7) 1.0835(6) 0.5842(4) 0.0557(19) Uani 1 1 d . . . . .
H23A H 0.7537 1.0469 0.6096 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2721(8) 1.3155(5) 0.6587(4) 0.0524(18) Uani 1 1 d . . . . .
H19A H 0.3771 1.3277 0.6413 0.063 Uiso 1 1 calc R U . . .
C33 C -0.1579(7) 1.3384(5) 0.2765(3) 0.0430(16) Uani 1 1 d . . . . .
H33A H -0.1810 1.2943 0.3260 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0012(6) 1.3497(5) 0.2488(3) 0.0381(15) Uani 1 1 d . . . . .
C34 C 0.0281(7) 1.4172(5) 0.1750(3) 0.0459(17) Uani 1 1 d . . . . .
H34A H 0.1324 1.4266 0.1544 0.055 Uiso 1 1 calc R U . . .
N7 N -0.3769(6) 1.5102(5) 0.1143(3) 0.0659(17) Uani 1 1 d . . . . .
N6 N -0.1980(8) 1.2595(6) 0.7398(4) 0.074(2) Uani 1 1 d . . . . .
C29 C 0.7356(7) 1.0761(5) 0.4422(3) 0.0497(18) Uani 1 1 d . . . . .
C35 C -0.2813(7) 1.3909(5) 0.2322(4) 0.0445(17) Uani 1 1 d . . . . .
H35A H -0.3857 1.3810 0.2524 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8970(7) 1.0498(6) 0.4147(4) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.9852 1.0330 0.4425 0.080 Uiso 1 1 calc R U . . .
C36 C -0.2537(7) 1.4576(5) 0.1588(4) 0.0423(16) Uani 1 1 d . . . . .
C37 C -0.0958(7) 1.4708(5) 0.1311(3) 0.0497(18) Uani 1 1 d . . . . .
H37A H -0.0733 1.5167 0.0820 0.060 Uiso 1 1 calc R U . . .
O3 O -0.2591(7) 1.2016(8) 0.7168(4) 0.141(3) Uani 1 1 d . . . . .
C30 C 0.1994(10) 1.3481(6) 0.7207(4) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.2563 1.3824 0.7442 0.077 Uiso 1 1 calc R U . . .
C27 C 0.8997(7) 1.0537(5) 0.3418(4) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.9901 1.0410 0.3100 0.069 Uiso 1 1 calc R U . . .
C26 C 1.0026(9) 0.9935(7) 0.1291(4) 0.079(3) Uani 1 1 d . . . . .
H26A H 1.0722 0.9279 0.1328 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1339(6) 1.2921(5) 0.2960(3) 0.0346(15) Uani 1 1 d . . . . .
C38 C -0.3481(8) 1.5869(7) 0.0404(4) 0.083(3) Uani 1 1 d . . . . .
H38A H -0.4473 1.6149 0.0180 0.125 Uiso 1 1 calc R U . . .
H38B H -0.3004 1.6481 0.0444 0.125 Uiso 1 1 calc R U . . .
H38C H -0.2773 1.5491 0.0091 0.125 Uiso 1 1 calc R U . . .
C39 C -0.5394(8) 1.4953(7) 0.1447(4) 0.086(3) Uani 1 1 d . . . . .
H39A H -0.6103 1.5370 0.1068 0.130 Uiso 1 1 calc R U . . .
H39B H -0.5520 1.4173 0.1590 0.130 Uiso 1 1 calc R U . . .
H39C H -0.5640 1.5215 0.1884 0.130 Uiso 1 1 calc R U . . .
O4 O -0.2620(7) 1.2983(6) 0.7892(4) 0.137(3) Uani 1 1 d . . . . .
C42 C 1.463(2) 1.0815(15) -0.0674(8) 0.141(5) Uani 1 1 d D . . . .
H42A H 1.4322 1.1359 -0.1138 0.169 Uiso 0.5 1 d R U P . .
C40 C 1.4169(17) 0.9079(16) 0.0284(12) 0.158(6) Uani 1 1 d D . . . .
H40A H 1.3618 0.8458 0.0467 0.190 Uiso 1 1 calc R U . . .
C41 C 1.3797(14) 0.9886(18) -0.0367(11) 0.143(6) Uani 1 1 d D . . . .
H41A H 1.2963 0.9820 -0.0617 0.171 Uiso 1 1 calc R U . . .
C43 C 1.425(3) 1.150(2) -0.1278(11) 0.172(13) Uani 0.5 1 d D . P . .
H43A H 1.3389 1.1258 -0.1447 0.258 Uiso 0.5 1 calc R U P . .
H43B H 1.3900 1.2219 -0.1204 0.258 Uiso 0.5 1 calc R U P . .
H43C H 1.5144 1.1552 -0.1654 0.258 Uiso 0.5 1 calc R U P . .
C46 C 0.6116(9) 1.4235(7) 0.5005(7) 0.089(3) Uani 1 1 d D U . . .
H46A H 0.6782 1.3645 0.4849 0.107 Uiso 0.5 1 d R U P . .
H46B H 0.7091 1.3744 0.5200 0.107 Uiso 0.5 1 d R U P . .
C44 C 0.5663(14) 1.5192(11) 0.5985(7) 0.039(3) Uani 0.5 1 d D U P . .
H44A H 0.5903 1.5284 0.6448 0.047 Uiso 0.5 1 d R U P . .
H44B H 0.6612 1.4675 0.6151 0.059 Uiso 0.5 1 d R U P . .
H44C H 0.5917 1.5944 0.5888 0.059 Uiso 0.5 1 d R U P . .
H44D H 0.4819 1.5050 0.6380 0.059 Uiso 0.5 1 d R U P . .
C48 C 0.649(2) 1.4466(18) 0.5701(12) 0.113(7) Uani 0.5 1 d D U P . .
H48A H 0.7436 1.4015 0.5905 0.135 Uiso 0.5 1 d R U P . .
C45 C 0.469(2) 1.4959(18) 0.4632(9) 0.201(7) Uani 1 1 d D U . . .
C47 C 0.551(3) 1.4175(17) 0.4323(12) 0.107(6) Uani 0.5 1 d D U P . .
H47A H 0.6275 1.3501 0.4225 0.129 Uiso 0.5 1 d R U P . .


_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
Cu1 N4 1.870(5) . ?
Cu1 N1 1.886(4) . ?
Cu1 N2 1.899(4) . ?
Cu1 N3 1.905(4) . ?
N4 C7 1.346(6) . ?
N4 C9 1.383(7) . ?
N3 C6 1.387(7) . ?
N3 C2 1.388(6) . ?
C9 C3 1.394(7) . ?
C9 C18 1.430(7) . ?
N2 C29 1.361(7) . ?
N2 C8 1.381(7) . ?
N1 C1 1.393(6) . ?
N1 C4 1.386(7) . ?
C8 C10 1.379(7) . ?
C8 C27 1.439(8) . ?
C7 C23 1.415(8) . ?
C7 C29 1.431(8) . ?
C6 C5 1.422(7) . ?
C6 C3 1.423(7) . ?
C5 C15 1.345(7) . ?
C4 C14 1.426(8) . ?
C4 C10 1.419(7) . ?
C3 C17 1.482(8) . ?
C2 C31 1.394(8) . ?
C2 C15 1.431(8) . ?
C1 C16 1.416(8) . ?
C1 C31 1.423(8) . ?
C18 C23 1.361(8) . ?
C16 C14 1.361(7) . ?
C17 C20 1.379(7) . ?
C17 C19 1.389(8) . ?
C11 C12 1.380(7) . ?
C11 C13 1.388(8) . ?
C11 C10 1.490(8) . ?
C12 C24 1.378(8) . ?
C13 C26 1.370(8) . ?
O1 N5 1.211(7) . ?
C24 C25 1.366(8) . ?
C24 N5 1.472(8) . ?
O2 N5 1.211(7) . ?
C25 C26 1.359(9) . ?
C20 C21 1.370(8) . ?
C22 C30 1.354(9) . ?
C22 C21 1.382(9) . ?
C21 N6 1.457(8) . ?
C19 C30 1.384(9) . ?
C33 C35 1.377(7) . ?
C33 C32 1.397(7) . ?
C32 C34 1.384(7) . ?
C32 C31 1.479(7) . ?
C34 C37 1.379(7) . ?
N7 C36 1.379(7) . ?
N7 C38 1.431(8) . ?
N7 C39 1.441(8) . ?
N6 O3 1.175(8) . ?
N6 O4 1.205(8) . ?
C29 C28 1.426(8) . ?
C35 C36 1.375(8) . ?
C28 C27 1.343(8) . ?
C36 C37 1.391(7) . ?
C42 C43 1.235(9) . ?
C42 C40 1.377(17) 2_875 ?
C42 C41 1.401(18) . ?
C40 C41 1.357(17) . ?
C40 C42 1.377(17) 2_875 ?
C46 C47 1.46(2) . ?
C46 C48 1.50(2) . ?
C46 C45 1.44(2) 2_686 ?
C46 C45 1.51(2) . ?
C44 C45 1.307(19) 2_686 ?
C44 C47 1.26(2) 2_686 ?
C44 C48 1.27(2) . ?
C48 C45 1.26(2) 2_686 ?
C45 C48 1.26(2) 2_686 ?
C45 C44 1.307(19) 2_686 ?
C45 C47 1.36(3) . ?
C45 C46 1.44(2) 2_686 ?
C45 C45 1.57(3) 2_686 ?
C47 C44 1.26(2) 2_686 ?

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
N4 Cu1 N1 165.28(19) . . ?
N4 Cu1 N2 81.6(2) . . ?
N1 Cu1 N2 91.2(2) . . ?
N4 Cu1 N3 91.3(2) . . ?
N1 Cu1 N3 97.17(18) . . ?
N2 Cu1 N3 170.28(19) . . ?
C7 N4 C9 108.2(5) . . ?
C7 N4 Cu1 117.4(4) . . ?
C9 N4 Cu1 132.6(4) . . ?
C6 N3 C2 107.3(4) . . ?
C6 N3 Cu1 124.7(4) . . ?
C2 N3 Cu1 122.3(4) . . ?
N4 C9 C3 120.2(5) . . ?
N4 C9 C18 107.5(5) . . ?
C3 C9 C18 132.3(6) . . ?
C29 N2 C8 108.9(5) . . ?
C29 N2 Cu1 115.2(4) . . ?
C8 N2 Cu1 130.9(4) . . ?
C1 N1 C4 106.6(5) . . ?
C1 N1 Cu1 122.7(4) . . ?
C4 N1 Cu1 125.7(4) . . ?
C10 C8 N2 120.7(5) . . ?
C10 C8 C27 131.7(5) . . ?
N2 C8 C27 106.9(5) . . ?
N4 C7 C23 109.6(5) . . ?
N4 C7 C29 111.6(5) . . ?
C23 C7 C29 138.8(6) . . ?
N3 C6 C5 108.2(5) . . ?
N3 C6 C3 126.2(5) . . ?
C5 C6 C3 125.3(6) . . ?
C15 C5 C6 108.6(6) . . ?
N1 C4 C14 109.0(5) . . ?
N1 C4 C10 124.6(5) . . ?
C14 C4 C10 126.4(6) . . ?
C9 C3 C6 121.8(5) . . ?
C9 C3 C17 119.9(5) . . ?
C6 C3 C17 118.2(5) . . ?
N3 C2 C31 124.7(5) . . ?
N3 C2 C15 108.2(5) . . ?
C31 C2 C15 127.0(5) . . ?
N1 C1 C16 108.9(5) . . ?
N1 C1 C31 122.9(5) . . ?
C16 C1 C31 128.1(5) . . ?
C23 C18 C9 107.5(6) . . ?
C14 C16 C1 108.0(5) . . ?
C20 C17 C19 118.2(6) . . ?
C20 C17 C3 121.6(6) . . ?
C19 C17 C3 120.2(5) . . ?
C12 C11 C13 118.1(6) . . ?
C12 C11 C10 120.0(5) . . ?
C13 C11 C10 121.9(6) . . ?
C5 C15 C2 107.8(5) . . ?
C24 C12 C11 118.6(6) . . ?
C26 C13 C11 122.0(6) . . ?
C16 C14 C4 107.5(6) . . ?
C8 C10 C4 122.8(5) . . ?
C8 C10 C11 117.6(5) . . ?
C4 C10 C11 119.5(5) . . ?
C25 C24 C12 122.8(6) . . ?
C25 C24 N5 118.8(6) . . ?
C12 C24 N5 118.4(6) . . ?
C26 C25 C24 118.7(6) . . ?
C21 C20 C17 119.9(6) . . ?
C30 C22 C21 118.0(7) . . ?
C20 C21 C22 122.1(6) . . ?
C20 C21 N6 118.9(7) . . ?
C22 C21 N6 119.0(7) . . ?
O2 N5 O1 123.9(7) . . ?
O2 N5 C24 118.8(6) . . ?
O1 N5 C24 117.3(7) . . ?
C18 C23 C7 107.2(5) . . ?
C30 C19 C17 120.7(6) . . ?
C35 C33 C32 121.6(6) . . ?
C34 C32 C33 116.5(5) . . ?
C34 C32 C31 121.8(5) . . ?
C33 C32 C31 121.6(5) . . ?
C37 C34 C32 121.8(5) . . ?
C36 N7 C38 121.2(5) . . ?
C36 N7 C39 119.8(6) . . ?
C38 N7 C39 118.8(5) . . ?
O3 N6 O4 122.7(8) . . ?
O3 N6 C21 119.2(8) . . ?
O4 N6 C21 118.0(8) . . ?
N2 C29 C28 107.9(6) . . ?
N2 C29 C7 112.1(5) . . ?
C28 C29 C7 139.5(6) . . ?
C33 C35 C36 121.6(5) . . ?
C27 C28 C29 108.2(6) . . ?
N7 C36 C35 121.7(6) . . ?
N7 C36 C37 121.0(6) . . ?
C35 C36 C37 117.3(5) . . ?
C34 C37 C36 121.2(6) . . ?
C22 C30 C19 121.1(7) . . ?
C28 C27 C8 107.9(5) . . ?
C25 C26 C13 119.7(6) . . ?
C2 C31 C1 123.9(5) . . ?
C2 C31 C32 118.9(5) . . ?
C1 C31 C32 117.2(5) . . ?
C43 C42 C40 124(3) . 2_875 ?
C43 C42 C41 118(3) . . ?
C40 C42 C41 118.4(14) 2_875 . ?
C41 C40 C42 119.7(17) . 2_875 ?
C40 C41 C42 121.9(16) . . ?
C47 C46 C48 169.5(14) . . ?
C47 C46 C45 118.8(14) . 2_686 ?
C48 C46 C45 50.6(10) . 2_686 ?
C47 C46 C45 54.3(11) . . ?
C48 C46 C45 115.2(15) . . ?
C45 C46 C45 64.6(12) 2_686 . ?
C45 C44 C47 63.8(15) 2_686 2_686 ?
C45 C44 C48 58.3(14) 2_686 . ?
C47 C44 C48 122.0(17) 2_686 . ?
C45 C48 C44 62.2(15) 2_686 . ?
C45 C48 C46 61.9(14) 2_686 . ?
C44 C48 C46 124.1(16) . . ?
C48 C45 C44 59.5(14) 2_686 2_686 ?
C48 C45 C47 116(2) 2_686 . ?
C44 C45 C47 56.3(15) 2_686 . ?
C48 C45 C46 67.4(18) 2_686 2_686 ?
C44 C45 C46 127(2) 2_686 2_686 ?
C47 C45 C46 177(2) . 2_686 ?
C48 C45 C46 177(2) 2_686 . ?
C44 C45 C46 118(2) 2_686 . ?
C47 C45 C46 61.3(15) . . ?
C46 C45 C46 115.4(12) 2_686 . ?
C48 C45 C45 127(3) 2_686 2_686 ?
C44 C45 C45 173(3) 2_686 2_686 ?
C47 C45 C45 117(3) . 2_686 ?
C46 C45 C45 59.9(15) 2_686 2_686 ?
C46 C45 C45 55.6(12) . 2_686 ?
C45 C47 C44 59.9(13) . 2_686 ?
C45 C47 C46 64.4(12) . . ?
C44 C47 C46 124.3(18) 2_686 . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066

