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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Au_MF
_database_code_depnum_ccdc_archive 'CCDC 2091847'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Gold 3-formyl-5,10,15-tris(p-fluorophenyl)corrole'
_chemical_formula_moiety         'C38 H20 Au F3 N4 O'
_chemical_formula_sum            'C38 H20 Au F3 N4 O'
_chemical_formula_weight         802.55
_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 0.0037 0.0017 'Olex2 (Dolomanov et al., 2009)'
H H 0.0000 0.0000 'Olex2 (Dolomanov et al., 2009)'
Au Au -2.1181 9.2243 'Olex2 (Dolomanov et al., 2009)'
F F 0.0189 0.0109 'Olex2 (Dolomanov et al., 2009)'
N N 0.0070 0.0034 'Olex2 (Dolomanov et al., 2009)'
O O 0.0123 0.0065 'Olex2 (Dolomanov et al., 2009)'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9037(12)
_cell_length_b                   19.7169(12)
_cell_length_c                   15.8376(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.467(3)
_cell_angle_gamma                90
_cell_volume                     6525.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.600
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, beamline 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8633
_reflns_number_total             10078
_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 (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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         1.925
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+49.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50310(2) 0.54114(2) 0.62518(2) 0.02490(5) Uani 1 1 d . . . . .
F1 F 0.26176(19) 0.1787(2) 0.7418(3) 0.0725(11) Uani 1 1 d . . . . .
F2 F 0.84528(16) 0.30410(18) 0.4754(3) 0.0612(9) Uani 1 1 d . . . . .
F3 F 0.6742(2) 0.95356(16) 0.5510(3) 0.0737(13) Uani 1 1 d . . . . .
O1 O 0.4162(2) 0.8558(2) 0.6482(3) 0.0699(13) Uani 1 1 d . . . . .
N1 N 0.41927(15) 0.52417(17) 0.6704(2) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.52098(17) 0.44344(16) 0.6128(2) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.58430(15) 0.57038(17) 0.5781(2) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.47692(16) 0.63453(18) 0.6456(2) 0.0303(7) Uani 1 1 d . . . . .
C1 C 0.3863(2) 0.5802(2) 0.6962(3) 0.0321(8) Uani 1 1 d . . . . .
C2 C 0.3309(2) 0.5547(2) 0.7352(3) 0.0354(9) Uani 1 1 d . . . . .
H2 H 0.2983 0.5811 0.7599 0.043 Uiso 1 1 calc R . . . .
C3 C 0.33264(19) 0.4851(2) 0.7310(3) 0.0323(8) Uani 1 1 d . . . . .
H3 H 0.3014 0.4552 0.7526 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3891(2) 0.4653(2) 0.6890(3) 0.0295(8) Uani 1 1 d . . . . .
C5 C 0.41503(19) 0.4024(2) 0.6662(2) 0.0295(8) Uani 1 1 d . . . . .
C6 C 0.47499(19) 0.3941(2) 0.6281(2) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.50301(19) 0.3327(2) 0.5973(3) 0.0290(8) Uani 1 1 d . . . . .
H7 H 0.4833 0.2893 0.5976 0.035 Uiso 1 1 calc R . . . .
C8 C 0.56191(19) 0.3463(2) 0.5680(3) 0.0306(8) Uani 1 1 d . . . . .
H8 H 0.5907 0.3146 0.5446 0.037 Uiso 1 1 calc R . . . .
C9 C 0.57266(18) 0.4179(2) 0.5788(2) 0.0264(7) Uani 1 1 d . . . . .
C10 C 0.62795(19) 0.4550(2) 0.5590(2) 0.0265(7) Uani 1 1 d . . . . .
C11 C 0.63260(18) 0.5262(2) 0.5612(2) 0.0260(7) Uani 1 1 d . . . . .
C12 C 0.68797(19) 0.5682(2) 0.5483(3) 0.0300(8) Uani 1 1 d . . . . .
H12 H 0.7295 0.5524 0.5354 0.036 Uiso 1 1 calc R . . . .
C13 C 0.67096(19) 0.6339(2) 0.5577(3) 0.0308(8) Uani 1 1 d . . . . .
H13 H 0.6985 0.6719 0.5524 0.037 Uiso 1 1 calc R . . . .
C14 C 0.60450(19) 0.6365(2) 0.5770(3) 0.0283(7) Uani 1 1 d . . . . .
C15 C 0.56758(19) 0.6952(2) 0.5932(3) 0.0292(8) Uani 1 1 d . . . . .
C16 C 0.5043(2) 0.6949(2) 0.6222(3) 0.0336(9) Uani 1 1 d . . . . .
C17 C 0.4562(2) 0.7442(2) 0.6390(3) 0.0365(9) Uani 1 1 d . . . . .
C18 C 0.4035(2) 0.7112(2) 0.6730(3) 0.0377(9) Uani 1 1 d . . . . .
H18 H 0.3653 0.7323 0.6907 0.045 Uiso 1 1 calc R . . . .
C19 C 0.41671(19) 0.6417(2) 0.6763(3) 0.0312(8) Uani 1 1 d . . . . .
C20 C 0.37575(19) 0.3413(2) 0.6836(3) 0.0313(8) Uani 1 1 d . . . . .
C21 C 0.3117(2) 0.3395(2) 0.6573(3) 0.0347(9) Uani 1 1 d . . . . .
H21 H 0.2941 0.3764 0.6260 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2731(2) 0.2839(3) 0.6765(3) 0.0419(10) Uani 1 1 d . . . . .
H22 H 0.2294 0.2824 0.6586 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3001(3) 0.2320(3) 0.7217(3) 0.0450(11) Uani 1 1 d . . . . .
C24 C 0.3626(3) 0.2307(3) 0.7486(3) 0.0441(11) Uani 1 1 d . . . . .
H24 H 0.3796 0.1934 0.7797 0.053 Uiso 1 1 calc R . . . .
C25 C 0.4003(2) 0.2858(2) 0.7289(3) 0.0376(9) Uani 1 1 d . . . . .
H25 H 0.4440 0.2860 0.7466 0.045 Uiso 1 1 calc R . . . .
C26 C 0.68605(19) 0.4152(2) 0.5367(3) 0.0286(7) Uani 1 1 d . . . . .
C27 C 0.7077(2) 0.3626(2) 0.5887(3) 0.0354(9) Uani 1 1 d . . . . .
H27 H 0.6857 0.3525 0.6389 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7611(2) 0.3247(3) 0.5683(4) 0.0442(11) Uani 1 1 d . . . . .
H28 H 0.7754 0.2884 0.6034 0.053 Uiso 1 1 calc R . . . .
C29 C 0.7927(2) 0.3412(3) 0.4961(4) 0.0444(11) Uani 1 1 d . . . . .
C30 C 0.7736(2) 0.3931(3) 0.4425(3) 0.0403(10) Uani 1 1 d . . . . .
H30 H 0.7965 0.4033 0.3930 0.048 Uiso 1 1 calc R . . . .
C31 C 0.7195(2) 0.4299(2) 0.4640(3) 0.0335(8) Uani 1 1 d . . . . .
H31 H 0.7051 0.4657 0.4282 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5977(2) 0.7626(2) 0.5813(3) 0.0322(8) Uani 1 1 d . . . . .
C33 C 0.5976(2) 0.8105(2) 0.6472(3) 0.0384(9) Uani 1 1 d . . . . .
H33 H 0.5794 0.7987 0.6995 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6237(3) 0.8755(3) 0.6368(4) 0.0486(12) Uani 1 1 d . . . . .
H34 H 0.6233 0.9079 0.6812 0.058 Uiso 1 1 calc R . . . .
C35 C 0.6496(3) 0.8905(3) 0.5616(4) 0.0506(13) Uani 1 1 d . . . . .
C36 C 0.6514(2) 0.8460(3) 0.4947(4) 0.0443(11) Uani 1 1 d . . . . .
H36 H 0.6699 0.8587 0.4428 0.053 Uiso 1 1 calc R . . . .
C37 C 0.6253(2) 0.7816(2) 0.5057(3) 0.0372(9) Uani 1 1 d . . . . .
H37 H 0.6264 0.7499 0.4606 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4550(3) 0.8154(3) 0.6177(4) 0.0501(12) Uani 1 1 d . . . . .
H38 H 0.4852 0.8321 0.5789 0.060 Uiso 1 1 calc R . . . .


_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
Au1 N1 1.939(3) . ?
Au1 N2 1.973(3) . ?
Au1 N3 1.958(3) . ?
Au1 N4 1.950(4) . ?
F1 C23 1.366(6) . ?
F2 C29 1.366(5) . ?
F3 C35 1.358(6) . ?
O1 C38 1.244(7) . ?
N1 C1 1.369(5) . ?
N1 C4 1.358(5) . ?
N2 C6 1.393(5) . ?
N2 C9 1.320(5) . ?
N3 C11 1.365(5) . ?
N3 C14 1.371(5) . ?
N4 C16 1.376(6) . ?
N4 C19 1.368(5) . ?
C1 C2 1.418(6) . ?
C1 C19 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(6) . ?
C4 C5 1.404(6) . ?
C5 C6 1.414(6) . ?
C5 C20 1.489(6) . ?
C6 C7 1.435(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.438(6) . ?
C9 C10 1.410(5) . ?
C10 C11 1.409(5) . ?
C10 C26 1.496(6) . ?
C11 C12 1.441(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.431(6) . ?
C14 C15 1.417(6) . ?
C15 C16 1.410(6) . ?
C15 C32 1.486(6) . ?
C16 C17 1.429(6) . ?
C17 C18 1.399(7) . ?
C17 C38 1.444(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C20 C21 1.392(6) . ?
C20 C25 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(7) . ?
C23 C24 1.364(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(6) . ?
C26 C31 1.393(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(8) . ?
C29 C30 1.383(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(6) . ?
C32 C37 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(8) . ?
C35 C36 1.377(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(6) . ?
C37 H37 0.9500 . ?
C38 H38 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
N1 Au1 N2 92.48(15) . . ?
N1 Au1 N3 172.67(14) . . ?
N1 Au1 N4 80.88(15) . . ?
N3 Au1 N2 94.67(14) . . ?
N4 Au1 N2 173.17(14) . . ?
N4 Au1 N3 92.01(14) . . ?
C1 N1 Au1 115.9(3) . . ?
C4 N1 Au1 131.1(3) . . ?
C4 N1 C1 112.6(3) . . ?
C6 N2 Au1 122.1(3) . . ?
C9 N2 Au1 124.9(3) . . ?
C9 N2 C6 112.3(3) . . ?
C11 N3 Au1 122.7(3) . . ?
C11 N3 C14 112.0(3) . . ?
C14 N3 Au1 123.7(3) . . ?
C16 N4 Au1 130.6(3) . . ?
C19 N4 Au1 114.9(3) . . ?
C19 N4 C16 113.6(4) . . ?
N1 C1 C2 105.5(4) . . ?
N1 C1 C19 113.2(4) . . ?
C19 C1 C2 141.3(4) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.6(4) . . ?
C4 C3 H3 125.7 . . ?
N1 C4 C3 105.2(4) . . ?
N1 C4 C5 120.9(4) . . ?
C5 C4 C3 133.9(4) . . ?
C4 C5 C6 124.4(4) . . ?
C4 C5 C20 116.6(4) . . ?
C6 C5 C20 119.0(4) . . ?
N2 C6 C5 128.0(4) . . ?
N2 C6 C7 103.9(3) . . ?
C5 C6 C7 128.1(4) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 C6 109.4(4) . . ?
C8 C7 H7 125.3 . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.1(4) . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 107.2(3) . . ?
N2 C9 C10 125.2(4) . . ?
C10 C9 C8 127.5(4) . . ?
C9 C10 C26 117.1(3) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 C26 118.3(4) . . ?
N3 C11 C10 126.2(4) . . ?
N3 C11 C12 105.2(3) . . ?
C10 C11 C12 128.6(4) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.7(4) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 125.7 . . ?
C12 C13 C14 108.6(4) . . ?
C14 C13 H13 125.7 . . ?
N3 C14 C13 105.6(3) . . ?
N3 C14 C15 127.2(4) . . ?
C15 C14 C13 127.2(4) . . ?
C14 C15 C32 118.2(4) . . ?
C16 C15 C14 125.1(4) . . ?
C16 C15 C32 116.7(4) . . ?
N4 C16 C15 119.4(4) . . ?
N4 C16 C17 103.8(4) . . ?
C15 C16 C17 136.7(4) . . ?
C16 C17 C38 128.7(5) . . ?
C18 C17 C16 108.7(4) . . ?
C18 C17 C38 122.3(4) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 C17 108.3(4) . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C1 114.5(4) . . ?
N4 C19 C18 105.7(4) . . ?
C18 C19 C1 139.7(4) . . ?
C21 C20 C5 119.7(4) . . ?
C21 C20 C25 118.1(4) . . ?
C25 C20 C5 122.2(4) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 F1 117.6(5) . . ?
C22 C23 C24 124.0(5) . . ?
C24 C23 F1 118.5(5) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(5) . . ?
C25 C24 H24 121.3 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.9(4) . . ?
C24 C25 H25 119.1 . . ?
C27 C26 C10 120.3(4) . . ?
C27 C26 C31 118.8(4) . . ?
C31 C26 C10 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 H28 120.9 . . ?
F2 C29 C28 118.7(5) . . ?
F2 C29 C30 118.1(5) . . ?
C28 C29 C30 123.3(4) . . ?
C29 C30 H30 121.4 . . ?
C29 C30 C31 117.3(4) . . ?
C31 C30 H30 121.4 . . ?
C26 C31 C30 121.4(4) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C15 119.8(4) . . ?
C37 C32 C15 122.4(4) . . ?
C37 C32 C33 117.8(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.9(5) . . ?
C35 C34 H34 121.1 . . ?
F3 C35 C36 118.1(5) . . ?
C34 C35 F3 118.0(5) . . ?
C34 C35 C36 123.9(5) . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.7(5) . . ?
C37 C36 H36 121.1 . . ?
C32 C37 C36 121.6(5) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O1 C38 C17 122.6(5) . . ?
O1 C38 H38 118.7 . . ?
C17 C38 H38 118.7 . . ?

_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 0.000 0.500 -0.682 701.4 560.9 ?
2 0.500 0.000 -0.382 701.4 560.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Bi_CHO_DCMHex_a
_database_code_depnum_ccdc_archive 'CCDC 2091848'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
'Rhenium-oxo 3,17-diformyl-5,10,15-tris(p-methylphenyl)corrole'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H36 N4 O3 Re'
_chemical_formula_weight         866.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0115 0.0064
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Re Re -1.0625 7.5606
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_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                   9.5807(4)
_cell_length_b                   12.6649(6)
_cell_length_c                   29.1467(13)
_cell_angle_alpha                95.279(2)
_cell_angle_beta                 91.627(2)
_cell_angle_gamma                90.341(2)
_cell_volume                     3520.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.5978
_cell_measurement_theta_max      31.3995

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.707
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            131064
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         31.439
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21566
_reflns_number_gt                19296
_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       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except
 the disordered CHO groups. Hydrogen atoms placed geometrically constrained
 and refined using a riding model. The disordered CHO groups were modelled
 with geometrical restraints. The lowest occupied CHO group was fixed at 7%. 
;
_vrf_PLAT411_Bi_CHO_DCMHex_a     
;
PROBLEM: Short Inter H...H Contact  H37A     ..H2A      .       1.70 Ang.  
RESPONSE: H2A and H2'a are on the low occupancy CHO group at 10 and 7%
 occupancy. While these showed unclearly in the different map the
 disorder in the phenyl rings containing H37a and H37b.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+8.9113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21566
_refine_ls_number_parameters     975
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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
Re1 Re 0.54163(2) 0.19934(2) 0.58285(2) 0.02058(3) Uani 1 1 d . . . . .
O1 O 0.4181(2) 0.13045(16) 0.60741(7) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.5454(3) 0.1421(2) 0.48340(9) 0.0248(5) Uani 1 1 d D . . . .
N1 N 0.4944(2) 0.21704(18) 0.51649(7) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.4934(3) 0.1643(2) 0.44028(9) 0.0273(6) Uani 1 1 d D . . . .
H2B H 0.510116 0.124603 0.411729 0.033 Uiso 0.918(5) 1 calc R U P A 1
C3 C 0.4121(3) 0.2556(2) 0.44658(9) 0.0267(6) Uani 1 1 d D . . . .
H3A H 0.364755 0.289680 0.423041 0.032 Uiso 0.082(5) 1 calc R U P A 2
C4 C 0.4131(3) 0.2883(2) 0.49495(9) 0.0242(5) Uani 1 1 d D . . . .
C5 C 0.3581(3) 0.3780(2) 0.52011(9) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.4017(3) 0.4086(2) 0.56578(9) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.5000(2) 0.35529(17) 0.59182(8) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.3651(3) 0.5034(2) 0.59310(10) 0.0262(5) Uani 1 1 d . . . . .
H7A H 0.297703 0.553346 0.584668 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4425(3) 0.5104(2) 0.63309(10) 0.0250(5) Uani 1 1 d . . . . .
H8A H 0.439686 0.566236 0.657155 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5287(3) 0.4188(2) 0.63242(9) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.6290(3) 0.3970(2) 0.66604(9) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.7055(2) 0.22672(18) 0.62721(8) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.7143(3) 0.3084(2) 0.66275(9) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.8246(3) 0.2855(2) 0.69402(9) 0.0243(5) Uani 1 1 d . . . . .
H12A H 0.852851 0.328056 0.721283 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8824(3) 0.1917(2) 0.67792(10) 0.0258(5) Uani 1 1 d . . . . .
H13A H 0.957344 0.157108 0.692262 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8110(3) 0.1544(2) 0.63577(9) 0.0243(5) Uani 1 1 d . . . . .
C15 C 0.8452(3) 0.0640(2) 0.60679(9) 0.0233(5) Uani 1 1 d . . . . .
C16 C 0.7831(3) 0.0419(2) 0.56279(10) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.6740(2) 0.10216(18) 0.54841(8) 0.0230(4) Uani 1 1 d . . . . .
C17 C 0.8190(3) -0.0293(2) 0.52356(10) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.7341(3) -0.0063(2) 0.48631(10) 0.0267(6) Uani 1 1 d . . . . .
H18A H 0.736193 -0.040276 0.455893 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6455(3) 0.0756(2) 0.50162(9) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.3627(3) 0.3098(3) 0.40683(10) 0.0289(7) Uani 0.918(5) 1 d D . P A 1
H20A H 0.331321 0.380869 0.411862 0.035 Uiso 0.918(5) 1 calc R U P A 1
O2 O 0.3604(3) 0.2668(2) 0.36747(8) 0.0368(7) Uani 0.918(5) 1 d D . P A 1
C20A C 0.516(3) 0.1089(18) 0.3949(4) 0.023(7) Uiso 0.082(5) 1 d D . P A 2
H2A H 0.572031 0.047370 0.390440 0.028 Uiso 0.082(5) 1 calc R U P A 2
O2A O 0.456(3) 0.149(2) 0.3629(8) 0.038(7) Uiso 0.082(5) 1 d D . P A 2
C21 C 0.2584(3) 0.4445(2) 0.49559(9) 0.0247(5) Uani 1 1 d . . . . .
C22 C 0.2816(3) 0.5523(2) 0.49236(10) 0.0271(6) Uani 1 1 d . . . . .
H22A H 0.359350 0.586668 0.508447 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1926(3) 0.6104(2) 0.46596(10) 0.0272(6) Uani 1 1 d . . . . .
H23A H 0.209216 0.684114 0.464897 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0796(3) 0.5621(2) 0.44103(9) 0.0258(5) Uani 1 1 d . . . . .
C25 C 0.0549(3) 0.4551(2) 0.44521(10) 0.0261(5) Uani 1 1 d . . . . .
H25A H -0.022727 0.420884 0.429027 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1407(3) 0.3973(2) 0.47236(10) 0.0253(5) Uani 1 1 d . . . . .
H26A H 0.119556 0.324932 0.475268 0.030 Uiso 1 1 calc R U . . .
C27 C -0.0105(3) 0.6243(2) 0.41067(10) 0.0302(6) Uani 1 1 d . . . . .
H27A H -0.018106 0.697356 0.424693 0.045 Uiso 1 1 calc R U . . .
H27B H -0.103715 0.591778 0.407073 0.045 Uiso 1 1 calc R U . . .
H27C H 0.031270 0.624630 0.380383 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6492(3) 0.4756(2) 0.70714(9) 0.0230(5) Uani 1 1 d . . . . .
C29 C 0.7460(4) 0.5560(3) 0.70745(13) 0.0466(9) Uani 1 1 d . . . . .
H29A H 0.800268 0.562309 0.681054 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7654(4) 0.6283(3) 0.74600(14) 0.0460(9) Uani 1 1 d . . . . .
H30A H 0.834562 0.682322 0.745621 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6881(3) 0.6240(2) 0.78432(10) 0.0298(6) Uani 1 1 d . . . . .
C32 C 0.5922(4) 0.5427(3) 0.78407(11) 0.0440(9) Uani 1 1 d . . . . .
H32A H 0.538243 0.536792 0.810565 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5724(4) 0.4691(3) 0.74601(11) 0.0395(8) Uani 1 1 d . . . . .
H33A H 0.505244 0.413807 0.746825 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7080(4) 0.7047(3) 0.82569(11) 0.0377(7) Uani 1 1 d . . . . .
H34A H 0.618778 0.738969 0.832783 0.057 Uiso 1 1 calc R U . . .
H34B H 0.776574 0.758320 0.818784 0.057 Uiso 1 1 calc R U . . .
H34C H 0.741675 0.669025 0.852279 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9530(3) -0.0096(2) 0.62280(10) 0.0247(5) Uani 1 1 d . . . . .
C36 C 1.0941(3) 0.0174(2) 0.62735(10) 0.0272(6) Uani 1 1 d . . . . .
H36A H 1.124111 0.086218 0.621250 0.033 Uiso 1 1 calc R U . . .
C37 C 1.1911(3) -0.0553(2) 0.64069(11) 0.0323(6) Uani 1 1 d . . . . .
H37A H 1.287017 -0.035725 0.643515 0.039 Uiso 1 1 calc R U . . .
C38 C 1.1502(4) -0.1572(2) 0.65009(11) 0.0328(6) Uani 1 1 d . . . . .
C39 C 1.0090(4) -0.1835(2) 0.64568(11) 0.0329(6) Uani 1 1 d . . . . .
H39A H 0.978908 -0.252115 0.652023 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9112(3) -0.1112(2) 0.63220(11) 0.0299(6) Uani 1 1 d . . . . .
H40A H 0.815246 -0.130842 0.629345 0.036 Uiso 1 1 calc R U . . .
C41 C 1.2562(4) -0.2361(3) 0.66491(15) 0.0471(9) Uani 1 1 d . . . . .
H41A H 1.215395 -0.307662 0.660850 0.071 Uiso 1 1 calc R U . . .
H41B H 1.282880 -0.218477 0.697429 0.071 Uiso 1 1 calc R U . . .
H41C H 1.339007 -0.233483 0.646066 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9315(3) -0.1067(2) 0.51865(11) 0.0306(6) Uani 1 1 d . . . . .
H42A H 0.993398 -0.113630 0.544209 0.037 Uiso 1 1 calc R U . . .
O3 O 0.9486(3) -0.16229(18) 0.48312(8) 0.0379(5) Uani 1 1 d . . . . .
Re1' Re 0.03967(2) 0.81365(2) 0.91438(2) 0.02485(3) Uani 1 1 d . . . . .
O1' O -0.0903(2) 0.88202(17) 0.89099(7) 0.0290(4) Uani 1 1 d . . . . .
C1' C 0.0644(3) 0.8710(3) 1.01360(10) 0.0318(6) Uani 1 1 d D . . . .
N1' N 0.0060(3) 0.7957(2) 0.98058(8) 0.0288(5) Uani 1 1 d . . . . .
C2' C 0.0199(3) 0.8491(3) 1.05688(10) 0.0342(7) Uani 1 1 d D . . . .
H2'B H 0.041512 0.889245 1.085384 0.041 Uiso 0.93 1 calc R U P B 1
C3' C -0.0622(3) 0.7575(3) 1.05057(10) 0.0328(7) Uani 1 1 d D . . . .
H3'A H -0.104655 0.723085 1.074281 0.039 Uiso 0.07 1 calc R U P C 2
C4' C -0.0717(3) 0.7238(2) 1.00212(10) 0.0296(6) Uani 1 1 d D . . . .
C5' C -0.1326(3) 0.6339(2) 0.97693(10) 0.0290(6) Uani 1 1 d . . . . .
C6' C -0.0964(3) 0.6035(2) 0.93131(10) 0.0277(6) Uani 1 1 d . . . . .
N2' N -0.0013(3) 0.65663(19) 0.90545(8) 0.0256(5) Uani 1 1 d . . . . .
C7' C -0.1385(3) 0.5083(2) 0.90417(10) 0.0293(6) Uani 1 1 d . . . . .
H7'A H -0.206224 0.458717 0.912320 0.035 Uiso 1 1 calc R U . . .
C8' C -0.0651(3) 0.5006(2) 0.86459(10) 0.0289(6) Uani 1 1 d . . . . .
H8'A H -0.071395 0.444192 0.840751 0.035 Uiso 1 1 calc R U . . .
C9' C 0.0225(3) 0.5919(2) 0.86527(10) 0.0268(6) Uani 1 1 d . . . . .
C10' C 0.1183(3) 0.6133(2) 0.83203(10) 0.0261(5) Uani 1 1 d . . . . .
C11' C 0.1993(3) 0.7057(2) 0.83419(9) 0.0259(5) Uani 1 1 d . . . . .
N3' N 0.1935(3) 0.78872(19) 0.86913(8) 0.0260(5) Uani 1 1 d . . . . .
C12' C 0.3028(3) 0.7320(2) 0.80279(10) 0.0293(6) Uani 1 1 d . . . . .
H12B H 0.328557 0.689408 0.775860 0.035 Uiso 1 1 calc R U . . .
C13' C 0.3584(3) 0.8284(2) 0.81802(10) 0.0301(6) Uani 1 1 d . . . . .
H13B H 0.427438 0.865780 0.803047 0.036 Uiso 1 1 calc R U . . .
C14' C 0.2950(3) 0.8638(2) 0.86033(10) 0.0277(6) Uani 1 1 d . . . . .
C15' C 0.3366(3) 0.9532(2) 0.88948(10) 0.0292(6) Uani 1 1 d . . . . .
C16' C 0.2853(3) 0.9732(2) 0.93416(10) 0.0303(6) Uani 1 1 d . . . . .
N4' N 0.1786(3) 0.9122(2) 0.94859(8) 0.0277(5) Uani 1 1 d . . . . .
C17' C 0.3323(3) 1.0426(2) 0.97331(11) 0.0319(6) Uani 1 1 d . . . . .
C18' C 0.2536(3) 1.0197(3) 1.01071(11) 0.0331(7) Uani 1 1 d . . . . .
H18B H 0.261947 1.053408 1.041162 0.040 Uiso 1 1 calc R U . . .
C19' C 0.1608(3) 0.9383(3) 0.99534(10) 0.0311(6) Uani 1 1 d . . . . .
C20' C -0.1042(4) 0.7025(3) 1.08998(10) 0.0309(7) Uani 0.93 1 d D . P D 1
H20B H -0.136936 0.631357 1.084823 0.037 Uiso 0.93 1 calc R U P D 1
O2' O -0.0985(3) 0.7451(2) 1.12931(8) 0.0380(6) Uani 0.93 1 d D . P D 1
C20" C 0.059(8) 0.902(4) 1.1024(5) 0.09(3) Uiso 0.07 1 d D . P E 2
H2'A H 0.121098 0.959808 1.109741 0.109 Uiso 0.07 1 calc R U P E 2
O2" O -0.010(6) 0.853(4) 1.1289(17) 0.087(16) Uiso 0.07 1 d D . P E 2
C21' C -0.2281(3) 0.5666(3) 1.00131(10) 0.0309(6) Uani 1 1 d . . . . .
C22' C -0.2051(3) 0.4596(3) 1.00489(10) 0.0326(6) Uani 1 1 d . . . . .
H22B H -0.130468 0.425548 0.988823 0.039 Uiso 1 1 calc R U . . .
C23' C -0.2888(3) 0.4016(3) 1.03138(10) 0.0323(6) Uani 1 1 d . . . . .
H23B H -0.271682 0.328090 1.032666 0.039 Uiso 1 1 calc R U . . .
C24' C -0.3978(3) 0.4488(3) 1.05624(10) 0.0320(6) Uani 1 1 d . . . . .
C25' C -0.4232(3) 0.5552(3) 1.05183(10) 0.0335(7) Uani 1 1 d . . . . .
H25B H -0.498269 0.588909 1.067804 0.040 Uiso 1 1 calc R U . . .
C26' C -0.3416(3) 0.6130(3) 1.02465(10) 0.0326(6) Uani 1 1 d . . . . .
H26B H -0.362753 0.685343 1.021739 0.039 Uiso 1 1 calc R U . . .
C27' C -0.4843(4) 0.3860(3) 1.08673(11) 0.0364(7) Uani 1 1 d . . . . .
H27D H -0.450643 0.312856 1.085313 0.055 Uiso 1 1 calc R U . . .
H27E H -0.476290 0.418236 1.118580 0.055 Uiso 1 1 calc R U . . .
H27F H -0.582323 0.385967 1.076122 0.055 Uiso 1 1 calc R U . . .
C28' C 0.1440(3) 0.5294(2) 0.79390(10) 0.0257(5) Uani 1 1 d . . . . .
C29' C 0.1916(3) 0.4303(2) 0.80399(10) 0.0294(6) Uani 1 1 d . . . . .
H29B H 0.205118 0.416153 0.835242 0.035 Uiso 1 1 calc R U . . .
C30' C 0.2196(3) 0.3517(2) 0.76900(11) 0.0311(6) Uani 1 1 d . . . . .
H30B H 0.249922 0.284148 0.776778 0.037 Uiso 1 1 calc R U . . .
C31' C 0.2041(3) 0.3702(2) 0.72291(10) 0.0294(6) Uani 1 1 d . . . . .
C32' C 0.1557(3) 0.4688(3) 0.71285(11) 0.0321(6) Uani 1 1 d . . . . .
H32B H 0.143010 0.482845 0.681557 0.039 Uiso 1 1 calc R U . . .
C33' C 0.1252(3) 0.5477(2) 0.74767(10) 0.0296(6) Uani 1 1 d . . . . .
H33B H 0.091452 0.614250 0.739827 0.036 Uiso 1 1 calc R U . . .
C34' C 0.2428(4) 0.2869(3) 0.68532(12) 0.0368(7) Uani 1 1 d . . . . .
H34D H 0.274457 0.223117 0.699072 0.055 Uiso 1 1 calc R U . . .
H34E H 0.161056 0.269257 0.665002 0.055 Uiso 1 1 calc R U . . .
H34F H 0.317930 0.313970 0.667403 0.055 Uiso 1 1 calc R U . . .
C35' C 0.4409(3) 1.0277(2) 0.87309(10) 0.0302(6) Uani 1 1 d . . . . .
C36' C 0.5813(3) 1.0013(3) 0.86895(11) 0.0338(7) Uani 1 1 d . . . . .
H36B H 0.611525 0.932663 0.875266 0.041 Uiso 1 1 calc R U . . .
C37' C 0.6770(4) 1.0741(3) 0.85572(13) 0.0386(7) Uani 1 1 d . . . . .
H37B H 0.772383 1.054921 0.853188 0.046 Uiso 1 1 calc R U . . .
C38' C 0.6353(4) 1.1758(3) 0.84602(13) 0.0402(8) Uani 1 1 d . . . . .
C39' C 0.4951(4) 1.2010(3) 0.84992(12) 0.0388(7) Uani 1 1 d . . . . .
H39B H 0.464680 1.269500 0.843520 0.047 Uiso 1 1 calc R U . . .
C40' C 0.3982(4) 1.1283(3) 0.86298(12) 0.0350(7) Uani 1 1 d . . . . .
H40B H 0.302544 1.147094 0.865040 0.042 Uiso 1 1 calc R U . . .
C41' C 0.7395(5) 1.2545(3) 0.83080(17) 0.0563(11) Uani 1 1 d . . . . .
H41D H 0.832585 1.222814 0.830099 0.085 Uiso 1 1 calc R U . . .
H41E H 0.712515 1.273359 0.799933 0.085 Uiso 1 1 calc R U . . .
H41F H 0.741040 1.318413 0.852498 0.085 Uiso 1 1 calc R U . . .
C42' C 0.4509(4) 1.1164(3) 0.97831(12) 0.0379(7) Uani 1 1 d . . . . .
H42B H 0.505419 1.125536 0.952219 0.045 Uiso 1 1 calc R U . . .
O3' O 0.4822(3) 1.16685(19) 1.01509(9) 0.0459(6) Uani 1 1 d . . . . .
C1S C 1.0674(5) 0.0097(5) 0.7778(2) 0.0784(16) Uani 1 1 d . . . . .
H1SA H 1.141254 -0.026252 0.794137 0.118 Uiso 1 1 calc R U . . .
H1SB H 1.100961 0.026870 0.747866 0.118 Uiso 1 1 calc R U . . .
H1SC H 1.041930 0.075115 0.796102 0.118 Uiso 1 1 calc R U . . .
C2S C 0.9386(5) -0.0637(4) 0.77021(15) 0.0573(11) Uani 1 1 d . . . . .
H2SA H 0.965673 -0.130235 0.752290 0.069 Uiso 1 1 calc R U . . .
H2SB H 0.906668 -0.082011 0.800505 0.069 Uiso 1 1 calc R U . . .
C3S C 0.8177(5) -0.0136(3) 0.74474(14) 0.0479(9) Uani 1 1 d . . . . .
H3SA H 0.792996 0.053819 0.762497 0.058 Uiso 1 1 calc R U . . .
H3SB H 0.850434 0.004064 0.714432 0.058 Uiso 1 1 calc R U . . .
C4S C 0.6872(5) -0.0810(4) 0.73687(16) 0.0585(11) Uani 1 1 d . . . . .
H4SA H 0.647612 -0.091587 0.767136 0.070 Uiso 1 1 calc R U . . .
H4SB H 0.713090 -0.151476 0.722205 0.070 Uiso 1 1 calc R U . . .
C5S C 0.5758(6) -0.0346(4) 0.70712(19) 0.0677(13) Uani 1 1 d . . . . .
H5SA H 0.615573 -0.024174 0.676870 0.081 Uiso 1 1 calc R U . . .
H5SB H 0.498276 -0.086696 0.701622 0.081 Uiso 1 1 calc R U . . .
C6S C 0.5179(5) 0.0678(4) 0.72674(17) 0.0687(13) Uani 1 1 d . . . . .
H6SA H 0.446769 0.092057 0.705357 0.103 Uiso 1 1 calc R U . . .
H6SB H 0.475565 0.058170 0.756308 0.103 Uiso 1 1 calc R U . . .
H6SC H 0.593095 0.120816 0.731507 0.103 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
Re1 O1 1.681(2) . ?
Re1 N4 1.999(2) . ?
Re1 N1 2.007(2) . ?
Re1 N2 2.012(2) . ?
Re1 N3 2.013(2) . ?
C1 N1 1.391(3) . ?
C1 C2 1.392(4) . ?
C1 C19 1.405(4) . ?
N1 C4 1.378(4) . ?
C2 C3 1.399(4) . ?
C2 C20A 1.463(8) . ?
C2 H2B 0.9500 . ?
C3 C4 1.432(4) . ?
C3 C20 1.469(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(4) . ?
C5 C6 1.403(4) . ?
C5 C21 1.489(4) . ?
C6 N2 1.407(4) . ?
C6 C7 1.429(4) . ?
N2 C9 1.388(3) . ?
C7 C8 1.359(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(4) . ?
C10 C11 1.389(4) . ?
C10 C28 1.493(4) . ?
N3 C11 1.395(3) . ?
N3 C14 1.401(4) . ?
C11 C12 1.425(4) . ?
C12 C13 1.363(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.429(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.404(4) . ?
C15 C16 1.402(4) . ?
C15 C35 1.490(4) . ?
C16 N4 1.377(4) . ?
C16 C17 1.440(4) . ?
N4 C19 1.393(3) . ?
C17 C18 1.392(4) . ?
C17 C42 1.462(4) . ?
C18 C19 1.394(4) . ?
C18 H18A 0.9500 . ?
C20 O2 1.224(4) . ?
C20 H20A 0.9500 . ?
C20A O2A 1.229(9) . ?
C20A H2A 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.390(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(4) . ?
C24 C27 1.498(4) . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.372(4) . ?
C28 C33 1.377(4) . ?
C29 C30 1.390(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.363(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.374(5) . ?
C31 C34 1.515(4) . ?
C32 C33 1.390(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(4) . ?
C35 C40 1.398(4) . ?
C36 C37 1.385(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.400(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.391(5) . ?
C38 C41 1.511(5) . ?
C39 C40 1.388(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O3 1.214(4) . ?
C42 H42A 0.9500 . ?
Re1' O1' 1.685(2) . ?
Re1' N1' 1.999(2) . ?
Re1' N4' 2.000(2) . ?
Re1' N3' 2.013(2) . ?
Re1' N2' 2.016(2) . ?
C1' N1' 1.394(4) . ?
C1' C2' 1.394(4) . ?
C1' C19' 1.401(5) . ?
N1' C4' 1.378(4) . ?
C2' C3' 1.393(5) . ?
C2' C20" 1.466(8) . ?
C2' H2'B 0.9500 . ?
C3' C4' 1.437(4) . ?
C3' C20' 1.462(4) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.411(5) . ?
C5' C6' 1.404(4) . ?
C5' C21' 1.485(4) . ?
C6' N2' 1.405(4) . ?
C6' C7' 1.430(4) . ?
N2' C9' 1.392(3) . ?
C7' C8' 1.364(4) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.423(4) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.396(4) . ?
C10' C11' 1.396(4) . ?
C10' C28' 1.492(4) . ?
C11' N3' 1.397(3) . ?
C11' C12' 1.427(4) . ?
N3' C14' 1.402(4) . ?
C12' C13' 1.361(4) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.426(4) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.400(4) . ?
C15' C16' 1.407(4) . ?
C15' C35' 1.489(5) . ?
C16' N4' 1.376(4) . ?
C16' C17' 1.435(4) . ?
N4' C19' 1.388(4) . ?
C17' C18' 1.394(5) . ?
C17' C42' 1.463(5) . ?
C18' C19' 1.392(5) . ?
C18' H18B 0.9500 . ?
C20' O2' 1.221(4) . ?
C20' H20B 0.9500 . ?
C20" O2" 1.232(9) . ?
C20" H2'A 0.9500 . ?
C21' C22' 1.388(4) . ?
C21' C26' 1.402(4) . ?
C22' C23' 1.383(5) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.394(4) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.387(5) . ?
C24' C27' 1.508(5) . ?
C25' C26' 1.383(5) . ?
C25' H25B 0.9500 . ?
C26' H26B 0.9500 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' C29' 1.392(4) . ?
C28' C33' 1.395(4) . ?
C29' C30' 1.391(4) . ?
C29' H29B 0.9500 . ?
C30' C31' 1.389(4) . ?
C30' H30B 0.9500 . ?
C31' C32' 1.388(5) . ?
C31' C34' 1.506(4) . ?
C32' C33' 1.395(4) . ?
C32' H32B 0.9500 . ?
C33' H33B 0.9500 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' C36' 1.393(5) . ?
C35' C40' 1.395(4) . ?
C36' C37' 1.385(5) . ?
C36' H36B 0.9500 . ?
C37' C38' 1.401(5) . ?
C37' H37B 0.9500 . ?
C38' C39' 1.388(5) . ?
C38' C41' 1.511(5) . ?
C39' C40' 1.389(5) . ?
C39' H39B 0.9500 . ?
C40' H40B 0.9500 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' O3' 1.225(4) . ?
C42' H42B 0.9500 . ?
C1S C2S 1.538(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.531(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.509(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.511(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.486(7) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 N4 111.05(10) . . ?
O1 Re1 N1 112.14(10) . . ?
N4 Re1 N1 76.37(10) . . ?
O1 Re1 N2 109.78(9) . . ?
N4 Re1 N2 138.80(9) . . ?
N1 Re1 N2 83.59(9) . . ?
O1 Re1 N3 109.54(10) . . ?
N4 Re1 N3 83.55(9) . . ?
N1 Re1 N3 137.89(9) . . ?
N2 Re1 N3 88.04(9) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C19 112.7(2) . . ?
C2 C1 C19 138.1(3) . . ?
C4 N1 C1 109.1(2) . . ?
C4 N1 Re1 133.26(18) . . ?
C1 N1 Re1 117.62(19) . . ?
C1 C2 C3 107.7(2) . . ?
C1 C2 C20A 129.6(7) . . ?
C3 C2 C20A 122.7(7) . . ?
C1 C2 H2B 126.2 . . ?
C3 C2 H2B 126.2 . . ?
C2 C3 C4 107.6(2) . . ?
C2 C3 C20 120.6(3) . . ?
C4 C3 C20 130.9(3) . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 H3A 126.2 . . ?
N1 C4 C5 120.8(2) . . ?
N1 C4 C3 107.1(2) . . ?
C5 C4 C3 131.9(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 C21 120.4(3) . . ?
C4 C5 C21 117.7(2) . . ?
C5 C6 N2 125.7(2) . . ?
C5 C6 C7 127.0(3) . . ?
N2 C6 C7 107.1(2) . . ?
C9 N2 C6 107.6(2) . . ?
C9 N2 Re1 124.07(18) . . ?
C6 N2 Re1 125.49(18) . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
N2 C9 C10 125.0(2) . . ?
N2 C9 C8 108.6(2) . . ?
C10 C9 C8 126.4(2) . . ?
C11 C10 C9 124.0(2) . . ?
C11 C10 C28 118.0(2) . . ?
C9 C10 C28 118.0(2) . . ?
C11 N3 C14 107.2(2) . . ?
C11 N3 Re1 125.09(18) . . ?
C14 N3 Re1 125.84(18) . . ?
C10 C11 N3 124.7(2) . . ?
C10 C11 C12 126.7(2) . . ?
N3 C11 C12 108.6(2) . . ?
C13 C12 C11 107.9(2) . . ?
C13 C12 H12A 126.0 . . ?
C11 C12 H12A 126.0 . . ?
C12 C13 C14 108.3(3) . . ?
C12 C13 H13A 125.9 . . ?
C14 C13 H13A 125.9 . . ?
N3 C14 C15 125.9(3) . . ?
N3 C14 C13 108.0(2) . . ?
C15 C14 C13 126.0(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 C35 118.8(2) . . ?
C14 C15 C35 119.1(2) . . ?
N4 C16 C15 120.5(2) . . ?
N4 C16 C17 106.4(2) . . ?
C15 C16 C17 132.7(3) . . ?
C16 N4 C19 109.5(2) . . ?
C16 N4 Re1 132.25(18) . . ?
C19 N4 Re1 117.66(19) . . ?
C18 C17 C16 108.0(3) . . ?
C18 C17 C42 122.0(3) . . ?
C16 C17 C42 129.7(3) . . ?
C17 C18 C19 107.7(2) . . ?
C17 C18 H18A 126.1 . . ?
C19 C18 H18A 126.1 . . ?
N4 C19 C18 108.3(3) . . ?
N4 C19 C1 112.6(2) . . ?
C18 C19 C1 138.9(3) . . ?
O2 C20 C3 122.3(3) . . ?
O2 C20 H20A 118.8 . . ?
C3 C20 H20A 118.8 . . ?
O2A C20A C2 114.2(17) . . ?
O2A C20A H2A 122.9 . . ?
C2 C20A H2A 122.9 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C5 122.4(3) . . ?
C26 C21 C5 119.7(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 C27 121.9(3) . . ?
C23 C24 C27 120.4(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25A 119.2 . . ?
C24 C25 H25A 119.2 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 C10 120.9(3) . . ?
C33 C28 C10 121.0(3) . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C30 C31 C32 117.3(3) . . ?
C30 C31 C34 121.3(3) . . ?
C32 C31 C34 121.4(3) . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C28 C33 C32 120.5(3) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 C15 122.7(2) . . ?
C40 C35 C15 118.5(3) . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 121.1(3) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 C41 121.0(3) . . ?
C37 C38 C41 121.0(3) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C17 122.4(3) . . ?
O3 C42 H42A 118.8 . . ?
C17 C42 H42A 118.8 . . ?
O1' Re1' N1' 111.17(10) . . ?
O1' Re1' N4' 110.76(10) . . ?
N1' Re1' N4' 76.25(11) . . ?
O1' Re1' N3' 109.87(10) . . ?
N1' Re1' N3' 138.49(10) . . ?
N4' Re1' N3' 83.83(10) . . ?
O1' Re1' N2' 110.49(10) . . ?
N1' Re1' N2' 83.75(10) . . ?
N4' Re1' N2' 138.33(10) . . ?
N3' Re1' N2' 87.78(10) . . ?
N1' C1' C2' 108.6(3) . . ?
N1' C1' C19' 113.0(3) . . ?
C2' C1' C19' 137.9(3) . . ?
C4' N1' C1' 109.4(2) . . ?
C4' N1' Re1' 133.0(2) . . ?
C1' N1' Re1' 117.6(2) . . ?
C3' C2' C1' 107.3(3) . . ?
C3' C2' C20" 123.3(9) . . ?
C1' C2' C20" 129.2(10) . . ?
C3' C2' H2'B 126.4 . . ?
C1' C2' H2'B 126.4 . . ?
C2' C3' C4' 108.5(3) . . ?
C2' C3' C20' 120.8(3) . . ?
C4' C3' C20' 129.9(3) . . ?
C2' C3' H3'A 125.8 . . ?
C4' C3' H3'A 125.8 . . ?
N1' C4' C5' 121.0(3) . . ?
N1' C4' C3' 106.3(3) . . ?
C5' C4' C3' 132.6(3) . . ?
C6' C5' C4' 121.4(3) . . ?
C6' C5' C21' 120.4(3) . . ?
C4' C5' C21' 118.0(3) . . ?
C5' C6' N2' 125.9(3) . . ?
C5' C6' C7' 126.5(3) . . ?
N2' C6' C7' 107.3(2) . . ?
C9' N2' C6' 107.7(2) . . ?
C9' N2' Re1' 124.8(2) . . ?
C6' N2' Re1' 124.61(18) . . ?
C8' C7' C6' 108.5(3) . . ?
C8' C7' H7'A 125.8 . . ?
C6' C7' H7'A 125.8 . . ?
C7' C8' C9' 108.0(3) . . ?
C7' C8' H8'A 126.0 . . ?
C9' C8' H8'A 126.0 . . ?
N2' C9' C10' 125.1(3) . . ?
N2' C9' C8' 108.4(2) . . ?
C10' C9' C8' 126.5(3) . . ?
C11' C10' C9' 123.8(3) . . ?
C11' C10' C28' 117.7(3) . . ?
C9' C10' C28' 118.3(3) . . ?
C10' C11' N3' 124.6(3) . . ?
C10' C11' C12' 127.3(3) . . ?
N3' C11' C12' 108.0(3) . . ?
C11' N3' C14' 107.4(2) . . ?
C11' N3' Re1' 126.0(2) . . ?
C14' N3' Re1' 125.06(19) . . ?
C13' C12' C11' 108.3(3) . . ?
C13' C12' H12B 125.8 . . ?
C11' C12' H12B 125.8 . . ?
C12' C13' C14' 108.2(3) . . ?
C12' C13' H13B 125.9 . . ?
C14' C13' H13B 125.9 . . ?
C15' C14' N3' 126.6(3) . . ?
C15' C14' C13' 125.3(3) . . ?
N3' C14' C13' 107.9(2) . . ?
C14' C15' C16' 122.0(3) . . ?
C14' C15' C35' 118.9(3) . . ?
C16' C15' C35' 119.1(3) . . ?
N4' C16' C15' 120.4(3) . . ?
N4' C16' C17' 107.0(3) . . ?
C15' C16' C17' 132.2(3) . . ?
C16' N4' C19' 108.9(3) . . ?
C16' N4' Re1' 132.4(2) . . ?
C19' N4' Re1' 118.1(2) . . ?
C18' C17' C16' 107.6(3) . . ?
C18' C17' C42' 122.2(3) . . ?
C16' C17' C42' 129.8(3) . . ?
C19' C18' C17' 107.6(3) . . ?
C19' C18' H18B 126.2 . . ?
C17' C18' H18B 126.2 . . ?
N4' C19' C18' 108.8(3) . . ?
N4' C19' C1' 112.1(3) . . ?
C18' C19' C1' 138.8(3) . . ?
O2' C20' C3' 122.1(3) . . ?
O2' C20' H20B 118.9 . . ?
C3' C20' H20B 118.9 . . ?
O2" C20" C2' 103(3) . . ?
O2" C20" H2'A 128.3 . . ?
C2' C20" H2'A 128.3 . . ?
C22' C21' C26' 117.4(3) . . ?
C22' C21' C5' 122.8(3) . . ?
C26' C21' C5' 119.6(3) . . ?
C23' C22' C21' 121.3(3) . . ?
C23' C22' H22B 119.4 . . ?
C21' C22' H22B 119.4 . . ?
C22' C23' C24' 121.3(3) . . ?
C22' C23' H23B 119.3 . . ?
C24' C23' H23B 119.3 . . ?
C25' C24' C23' 117.5(3) . . ?
C25' C24' C27' 121.6(3) . . ?
C23' C24' C27' 120.9(3) . . ?
C26' C25' C24' 121.3(3) . . ?
C26' C25' H25B 119.3 . . ?
C24' C25' H25B 119.3 . . ?
C25' C26' C21' 121.0(3) . . ?
C25' C26' H26B 119.5 . . ?
C21' C26' H26B 119.5 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C29' C28' C33' 118.0(3) . . ?
C29' C28' C10' 119.9(3) . . ?
C33' C28' C10' 122.0(3) . . ?
C30' C29' C28' 121.0(3) . . ?
C30' C29' H29B 119.5 . . ?
C28' C29' H29B 119.5 . . ?
C31' C30' C29' 121.2(3) . . ?
C31' C30' H30B 119.4 . . ?
C29' C30' H30B 119.4 . . ?
C32' C31' C30' 117.8(3) . . ?
C32' C31' C34' 121.4(3) . . ?
C30' C31' C34' 120.8(3) . . ?
C31' C32' C33' 121.5(3) . . ?
C31' C32' H32B 119.3 . . ?
C33' C32' H32B 119.3 . . ?
C28' C33' C32' 120.5(3) . . ?
C28' C33' H33B 119.8 . . ?
C32' C33' H33B 119.8 . . ?
C31' C34' H34D 109.5 . . ?
C31' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C36' C35' C40' 118.8(3) . . ?
C36' C35' C15' 121.9(3) . . ?
C40' C35' C15' 119.2(3) . . ?
C37' C36' C35' 120.6(3) . . ?
C37' C36' H36B 119.7 . . ?
C35' C36' H36B 119.7 . . ?
C36' C37' C38' 121.0(3) . . ?
C36' C37' H37B 119.5 . . ?
C38' C37' H37B 119.5 . . ?
C39' C38' C37' 117.9(3) . . ?
C39' C38' C41' 121.2(3) . . ?
C37' C38' C41' 120.9(4) . . ?
C38' C39' C40' 121.5(3) . . ?
C38' C39' H39B 119.2 . . ?
C40' C39' H39B 119.2 . . ?
C39' C40' C35' 120.1(3) . . ?
C39' C40' H40B 119.9 . . ?
C35' C40' H40B 119.9 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
O3' C42' C17' 122.1(4) . . ?
O3' C42' H42B 119.0 . . ?
C17' C42' H42B 119.0 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 113.0(4) . . ?
C3S C2S H2SA 109.0 . . ?
C1S C2S H2SA 109.0 . . ?
C3S C2S H2SB 109.0 . . ?
C1S C2S H2SB 109.0 . . ?
H2SA C2S H2SB 107.8 . . ?
C4S C3S C2S 115.6(4) . . ?
C4S C3S H3SA 108.4 . . ?
C2S C3S H3SA 108.4 . . ?
C4S C3S H3SB 108.4 . . ?
C2S C3S H3SB 108.4 . . ?
H3SA C3S H3SB 107.4 . . ?
C3S C4S C5S 114.3(4) . . ?
C3S C4S H4SA 108.7 . . ?
C5S C4S H4SA 108.7 . . ?
C3S C4S H4SB 108.7 . . ?
C5S C4S H4SB 108.7 . . ?
H4SA C4S H4SB 107.6 . . ?
C6S C5S C4S 114.9(4) . . ?
C6S C5S H5SA 108.6 . . ?
C4S C5S H5SA 108.6 . . ?
C6S C5S H5SB 108.6 . . ?
C4S C5S H5SB 108.6 . . ?
H5SA C5S H5SB 107.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         2.379
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
