# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Mono-Re-Phe
_database_code_depnum_ccdc_archive 'CCDC 2365135'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H26 Cl N4 O3 Re'
_chemical_formula_sum            'C24 H26 Cl N4 O3 Re'
_chemical_formula_weight         640.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.4066(7)
_cell_length_b                   17.3844(10)
_cell_length_c                   24.7532(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4908.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.38

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             2512

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_T_max  0.7467

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_number            200053
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         33.784
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             9826
_reflns_number_gt                7453
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+5.0644P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9826
_refine_ls_number_parameters     374
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.047
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.3260(2) 0.22006(14) 0.41217(9) 0.0350(5) Uani 1 1 d . . . . .
C2 C 0.5424(2) 0.27216(14) 0.38608(9) 0.0347(5) Uani 1 1 d . . . . .
C3 C 0.4963(2) 0.12252(14) 0.38874(9) 0.0352(5) Uani 1 1 d . . . . .
C4 C 0.38011(19) 0.06717(13) 0.50953(9) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.391672 0.038568 0.477263 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3328(2) 0.02997(14) 0.55365(10) 0.0402(5) Uani 1 1 d . . . . .
H5 H 0.312187 -0.022907 0.551786 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3163(3) 0.07131(15) 0.60047(10) 0.0444(6) Uani 1 1 d . . . . .
H6 H 0.283228 0.047238 0.631365 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3480(2) 0.14799(14) 0.60232(9) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.337398 0.17707 0.634442 0.043 Uiso 1 1 calc R U . . .
C8 C 0.39546(18) 0.18172(12) 0.55671(8) 0.0269(4) Uani 1 1 d . . . . .
C9 C 0.43311(18) 0.26159(12) 0.55122(7) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.4798(2) 0.38268(13) 0.55816(8) 0.0332(4) Uani 1 1 d D . . . .
C17 C 0.5144(8) 0.4566(6) 0.5846(6) 0.039(2) Uani 0.532(4) 1 d D U P A 1
H17A H 0.51164 0.44972 0.624251 0.046 Uiso 0.532(4) 1 calc R U P A 1
H17B H 0.456332 0.496619 0.574903 0.046 Uiso 0.532(4) 1 calc R U P A 1
C18 C 0.6362(5) 0.4848(3) 0.5688(2) 0.0388(11) Uani 0.532(4) 1 d D U P A 1
H18A H 0.693264 0.442987 0.575616 0.047 Uiso 0.532(4) 1 calc R U P A 1
H18B H 0.636873 0.495594 0.529526 0.047 Uiso 0.532(4) 1 calc R U P A 1
C19 C 0.6763(8) 0.5555(5) 0.5982(3) 0.0453(15) Uani 0.532(4) 1 d D U P A 1
H19A H 0.612881 0.594335 0.597149 0.054 Uiso 0.532(4) 1 calc R U P A 1
H19B H 0.744962 0.577313 0.579103 0.054 Uiso 0.532(4) 1 calc R U P A 1
C20 C 0.7100(5) 0.5402(3) 0.6577(2) 0.0513(12) Uani 0.532(4) 1 d D U P A 1
H20A H 0.643085 0.515185 0.676115 0.062 Uiso 0.532(4) 1 calc R U P A 1
H20B H 0.776875 0.503905 0.658591 0.062 Uiso 0.532(4) 1 calc R U P A 1
C21 C 0.7427(6) 0.6110(4) 0.6882(2) 0.0628(14) Uani 0.532(4) 1 d D U P A 1
H21A H 0.676771 0.64791 0.685951 0.075 Uiso 0.532(4) 1 calc R U P A 1
H21B H 0.811086 0.634974 0.670205 0.075 Uiso 0.532(4) 1 calc R U P A 1
C22 C 0.7727(7) 0.5984(5) 0.7476(3) 0.0676(17) Uani 0.532(4) 1 d D U P A 1
H22A H 0.702023 0.578424 0.76615 0.081 Uiso 0.532(4) 1 calc R U P A 1
H22B H 0.791693 0.648828 0.763933 0.081 Uiso 0.532(4) 1 calc R U P A 1
C23 C 0.8757(8) 0.5426(6) 0.7589(4) 0.068(2) Uani 0.532(4) 1 d D U P A 1
H23A H 0.88985 0.53865 0.798315 0.082 Uiso 0.532(4) 1 calc R U P A 1
H23B H 0.85711 0.490637 0.744954 0.082 Uiso 0.532(4) 1 calc R U P A 1
C24 C 0.9798(7) 0.5731(6) 0.7318(4) 0.093(2) Uani 0.532(4) 1 d D U P A 1
H24A H 0.962897 0.580422 0.693373 0.14 Uiso 0.532(4) 1 calc R U P A 1
H24B H 1.04487 0.536745 0.735941 0.14 Uiso 0.532(4) 1 calc R U P A 1
H24C H 1.001305 0.622528 0.748074 0.14 Uiso 0.532(4) 1 calc R U P A 1
C17' C 0.4988(10) 0.4627(6) 0.5790(7) 0.0360(19) Uani 0.468(4) 1 d D U P A 2
H17C H 0.450072 0.47195 0.611436 0.043 Uiso 0.468(4) 1 calc R U P A 2
H17D H 0.477379 0.500997 0.551063 0.043 Uiso 0.468(4) 1 calc R U P A 2
C18' C 0.6292(6) 0.4693(4) 0.5931(3) 0.0477(13) Uani 0.468(4) 1 d D U P A 2
H18C H 0.647937 0.429969 0.620655 0.057 Uiso 0.468(4) 1 calc R U P A 2
H18D H 0.675441 0.457038 0.560351 0.057 Uiso 0.468(4) 1 calc R U P A 2
C19' C 0.6680(8) 0.5463(6) 0.6139(3) 0.0477(17) Uani 0.468(4) 1 d D U P A 2
H19C H 0.622949 0.559604 0.64677 0.057 Uiso 0.468(4) 1 calc R U P A 2
H19D H 0.652622 0.5863 0.586286 0.057 Uiso 0.468(4) 1 calc R U P A 2
C20' C 0.7973(5) 0.5444(4) 0.6269(3) 0.0558(14) Uani 0.468(4) 1 d D U P A 2
H20C H 0.812186 0.498155 0.64926 0.067 Uiso 0.468(4) 1 calc R U P A 2
H20D H 0.840493 0.537374 0.592584 0.067 Uiso 0.468(4) 1 calc R U P A 2
C21' C 0.8493(6) 0.6117(4) 0.6554(3) 0.0582(15) Uani 0.468(4) 1 d D U P A 2
H21C H 0.934334 0.602149 0.659922 0.07 Uiso 0.468(4) 1 calc R U P A 2
H21D H 0.840699 0.657371 0.631874 0.07 Uiso 0.468(4) 1 calc R U P A 2
C22' C 0.7993(7) 0.6306(4) 0.7092(3) 0.0628(16) Uani 0.468(4) 1 d D U P A 2
H22C H 0.715841 0.64466 0.704588 0.075 Uiso 0.468(4) 1 calc R U P A 2
H22D H 0.840672 0.676199 0.723747 0.075 Uiso 0.468(4) 1 calc R U P A 2
C23' C 0.8077(11) 0.5651(6) 0.7508(4) 0.078(2) Uani 0.468(4) 1 d D U P A 2
H23C H 0.771241 0.582935 0.784871 0.094 Uiso 0.468(4) 1 calc R U P A 2
H23D H 0.760491 0.521268 0.737422 0.094 Uiso 0.468(4) 1 calc R U P A 2
C24' C 0.9293(11) 0.5358(8) 0.7637(6) 0.092(3) Uani 0.468(4) 1 d D U P A 2
H24D H 0.965719 0.515604 0.730789 0.139 Uiso 0.468(4) 1 calc R U P A 2
H24E H 0.924092 0.494776 0.790772 0.139 Uiso 0.468(4) 1 calc R U P A 2
H24F H 0.977032 0.578063 0.777996 0.139 Uiso 0.468(4) 1 calc R U P A 2
C11 C 0.40375(19) 0.32127(12) 0.64323(8) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.2933(2) 0.34747(14) 0.65615(9) 0.0364(5) Uani 1 1 d . . . . .
H12 H 0.241606 0.364911 0.628675 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2586(2) 0.34803(17) 0.71003(10) 0.0462(6) Uani 1 1 d . . . . .
H13 H 0.183051 0.366421 0.719699 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3342(3) 0.32182(16) 0.74929(10) 0.0483(7) Uani 1 1 d . . . . .
H14 H 0.310224 0.322025 0.786042 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4434(3) 0.29552(17) 0.73597(10) 0.0502(7) Uani 1 1 d . . . . .
H15 H 0.494242 0.276995 0.763431 0.06 Uiso 1 1 calc R U . . .
C16 C 0.4805(2) 0.29572(15) 0.68226(9) 0.0406(5) Uani 1 1 d . . . . .
H16 H 0.556908 0.27864 0.672833 0.049 Uiso 1 1 calc R U . . .
N1 N 0.41059(15) 0.14168(10) 0.50986(6) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.46924(15) 0.28665(10) 0.50395(7) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.49888(17) 0.36297(11) 0.50756(7) 0.0340(4) Uani 1 1 d . . . . .
N4 N 0.43887(16) 0.32065(10) 0.58722(6) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.23358(17) 0.22503(13) 0.39411(8) 0.0540(5) Uani 1 1 d . . . . .
O2 O 0.57831(19) 0.31342(12) 0.35386(7) 0.0548(5) Uani 1 1 d . . . . .
O3 O 0.50840(19) 0.07473(12) 0.35687(8) 0.0571(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67240(5) 0.17464(4) 0.48100(2) 0.03535(11) Uani 1 1 d . . . . .
Re1 Re 0.48006(2) 0.20441(2) 0.43975(2) 0.02517(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.149(3) . ?
C1 Re1 1.904(2) . ?
C2 O2 1.148(3) . ?
C2 Re1 1.913(2) . ?
C3 O3 1.154(3) . ?
C3 Re1 1.912(2) . ?
C4 N1 1.341(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.95 . ?
C5 C6 1.377(3) . ?
C5 H5 0.95 . ?
C6 C7 1.382(3) . ?
C6 H6 0.95 . ?
C7 C8 1.382(3) . ?
C7 H7 0.95 . ?
C8 N1 1.364(2) . ?
C8 C9 1.460(3) . ?
C9 N2 1.315(2) . ?
C9 N4 1.361(2) . ?
C10 N3 1.317(3) . ?
C10 N4 1.378(3) . ?
C10 C17 1.495(9) . ?
C10 C17' 1.499(10) . ?
C17 C18 1.525(10) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.499(8) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.546(8) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.491(7) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.527(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.550(10) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.463(11) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C17' C18' 1.532(11) . ?
C17' H17C 0.99 . ?
C17' H17D 0.99 . ?
C18' C19' 1.502(9) . ?
C18' H18C 0.99 . ?
C18' H18D 0.99 . ?
C19' C20' 1.510(10) . ?
C19' H19C 0.99 . ?
C19' H19D 0.99 . ?
C20' C21' 1.489(8) . ?
C20' H20C 0.99 . ?
C20' H20D 0.99 . ?
C21' C22' 1.486(9) . ?
C21' H21C 0.99 . ?
C21' H21D 0.99 . ?
C22' C23' 1.539(11) . ?
C22' H22C 0.99 . ?
C22' H22D 0.99 . ?
C23' C24' 1.512(12) . ?
C23' H23C 0.99 . ?
C23' H23D 0.99 . ?
C24' H24D 0.98 . ?
C24' H24E 0.98 . ?
C24' H24F 0.98 . ?
C11 C12 1.377(3) . ?
C11 C16 1.377(3) . ?
C11 N4 1.443(2) . ?
C12 C13 1.391(3) . ?
C12 H12 0.95 . ?
C13 C14 1.377(4) . ?
C13 H13 0.95 . ?
C14 C15 1.367(4) . ?
C14 H14 0.95 . ?
C15 C16 1.395(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
N1 Re1 2.1974(17) . ?
N2 N3 1.372(2) . ?
N2 Re1 2.1411(16) . ?
Cl1 Re1 2.4747(6) . ?

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 C1 Re1 175.7(2) . . ?
O2 C2 Re1 179.0(2) . . ?
O3 C3 Re1 177.7(2) . . ?
N1 C4 C5 123.3(2) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C7 121.84(19) . . ?
N1 C8 C9 111.66(17) . . ?
C7 C8 C9 126.49(19) . . ?
N2 C9 N4 108.52(18) . . ?
N2 C9 C8 119.35(17) . . ?
N4 C9 C8 132.12(18) . . ?
N3 C10 N4 110.42(19) . . ?
N3 C10 C17 126.6(6) . . ?
N4 C10 C17 122.3(6) . . ?
N3 C10 C17' 123.0(7) . . ?
N4 C10 C17' 126.6(7) . . ?
C10 C17 C18 113.9(8) . . ?
C10 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C10 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 114.7(6) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 113.4(6) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 113.7(5) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 115.1(6) . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 115.8(7) . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 107.8(8) . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C17' C18' 106.7(8) . . ?
C10 C17' H17C 110.4 . . ?
C18' C17' H17C 110.4 . . ?
C10 C17' H17D 110.4 . . ?
C18' C17' H17D 110.4 . . ?
H17C C17' H17D 108.6 . . ?
C19' C18' C17' 115.6(7) . . ?
C19' C18' H18C 108.4 . . ?
C17' C18' H18C 108.4 . . ?
C19' C18' H18D 108.4 . . ?
C17' C18' H18D 108.4 . . ?
H18C C18' H18D 107.5 . . ?
C18' C19' C20' 110.0(7) . . ?
C18' C19' H19C 109.7 . . ?
C20' C19' H19C 109.7 . . ?
C18' C19' H19D 109.7 . . ?
C20' C19' H19D 109.7 . . ?
H19C C19' H19D 108.2 . . ?
C21' C20' C19' 118.2(6) . . ?
C21' C20' H20C 107.8 . . ?
C19' C20' H20C 107.8 . . ?
C21' C20' H20D 107.8 . . ?
C19' C20' H20D 107.8 . . ?
H20C C20' H20D 107.1 . . ?
C22' C21' C20' 116.5(6) . . ?
C22' C21' H21C 108.2 . . ?
C20' C21' H21C 108.2 . . ?
C22' C21' H21D 108.2 . . ?
C20' C21' H21D 108.2 . . ?
H21C C21' H21D 107.3 . . ?
C21' C22' C23' 114.3(7) . . ?
C21' C22' H22C 108.7 . . ?
C23' C22' H22C 108.7 . . ?
C21' C22' H22D 108.7 . . ?
C23' C22' H22D 108.7 . . ?
H22C C22' H22D 107.6 . . ?
C24' C23' C22' 116.6(10) . . ?
C24' C23' H23C 108.1 . . ?
C22' C23' H23C 108.1 . . ?
C24' C23' H23D 108.1 . . ?
C22' C23' H23D 108.1 . . ?
H23C C23' H23D 107.3 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C12 C11 C16 121.7(2) . . ?
C12 C11 N4 118.66(19) . . ?
C16 C11 N4 119.7(2) . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.5(2) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C4 N1 C8 117.74(18) . . ?
C4 N1 Re1 124.61(14) . . ?
C8 N1 Re1 117.65(13) . . ?
C9 N2 N3 109.86(16) . . ?
C9 N2 Re1 117.22(13) . . ?
N3 N2 Re1 132.83(13) . . ?
C10 N3 N2 105.83(17) . . ?
C9 N4 C10 105.36(16) . . ?
C9 N4 C11 128.40(18) . . ?
C10 N4 C11 126.14(17) . . ?
C1 Re1 C3 87.66(10) . . ?
C1 Re1 C2 90.34(10) . . ?
C3 Re1 C2 87.92(10) . . ?
C1 Re1 N2 96.75(8) . . ?
C3 Re1 N2 173.18(8) . . ?
C2 Re1 N2 97.23(8) . . ?
C1 Re1 N1 91.22(8) . . ?
C3 Re1 N1 100.78(8) . . ?
C2 Re1 N1 171.22(8) . . ?
N2 Re1 N1 74.01(6) . . ?
C1 Re1 Cl1 174.68(7) . . ?
C3 Re1 Cl1 91.76(7) . . ?
C2 Re1 Cl1 94.92(7) . . ?
N2 Re1 Cl1 83.37(5) . . ?
N1 Re1 Cl1 83.69(5) . . ?


####################################################################### 
# 
# 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-L-paraPhe
_database_code_depnum_ccdc_archive 'CCDC 2365138'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H46 N8'
_chemical_formula_sum            'C36 H46 N8'
_chemical_formula_weight         590.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.3002(15)
_cell_length_b                   8.9187(6)
_cell_length_c                   20.5373(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.516(3)
_cell_angle_gamma                90
_cell_volume                     3327.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.93

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1272

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_T_max  0.7468

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_number            103159
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.538
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11042
_reflns_number_gt                7067
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+0.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11042
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.90167(10) 0.4501(2) 0.40814(10) 0.0382(4) Uani 1 1 d . . . . .
H1 H 0.874607 0.534605 0.381347 0.046 Uiso 1 1 calc R U . . .
C2 C 0.96546(11) 0.4119(2) 0.40341(11) 0.0437(4) Uani 1 1 d . . . . .
H2 H 0.981458 0.46833 0.373889 0.052 Uiso 1 1 calc R U . . .
C3 C 1.00521(11) 0.2901(2) 0.44249(12) 0.0479(5) Uani 1 1 d . . . . .
H3 H 1.048599 0.259611 0.439482 0.057 Uiso 1 1 calc R U . . .
C4 C 0.98112(9) 0.21308(18) 0.48609(11) 0.0390(4) Uani 1 1 d . . . . .
H4 H 1.008353 0.130649 0.51478 0.047 Uiso 1 1 calc R U . . .
C5 C 0.91606(8) 0.25878(15) 0.48709(8) 0.0250(3) Uani 1 1 d . . . . .
C6 C 0.88730(7) 0.17683(15) 0.53116(8) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.82398(8) 0.11423(15) 0.58926(8) 0.0258(3) Uani 1 1 d . . . . .
C8 C 0.77305(9) 0.12804(17) 0.62341(9) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.722113 0.139219 0.584485 0.039 Uiso 1 1 calc R U . . .
H8B H 0.785531 0.220266 0.653371 0.039 Uiso 1 1 calc R U . . .
C9 C 0.77572(10) -0.00448(18) 0.67088(10) 0.0369(4) Uani 1 1 d . . . . .
H9A H 0.827766 -0.031741 0.701859 0.044 Uiso 1 1 calc R U . . .
H9B H 0.751381 -0.09149 0.639336 0.044 Uiso 1 1 calc R U . . .
C10 C 0.73840(10) 0.0275(2) 0.71928(10) 0.0405(4) Uani 1 1 d . . . . .
H10A H 0.742705 -0.063102 0.74874 0.049 Uiso 1 1 calc R U . . .
H10B H 0.765898 0.108921 0.753398 0.049 Uiso 1 1 calc R U . . .
C11 C 0.65778(10) 0.0721(2) 0.68087(10) 0.0418(4) Uani 1 1 d . . . . .
H11A H 0.652308 0.159414 0.649061 0.05 Uiso 1 1 calc R U . . .
H11B H 0.628992 -0.011781 0.649539 0.05 Uiso 1 1 calc R U . . .
C12 C 0.62669(10) 0.1117(2) 0.73314(10) 0.0404(4) Uani 1 1 d . . . . .
H12A H 0.657283 0.192576 0.765579 0.049 Uiso 1 1 calc R U . . .
H12B H 0.631576 0.022992 0.763939 0.049 Uiso 1 1 calc R U . . .
C13 C 0.54732(10) 0.1620(2) 0.69937(10) 0.0416(4) Uani 1 1 d . . . . .
H13A H 0.540982 0.244578 0.664848 0.05 Uiso 1 1 calc R U . . .
H13B H 0.515833 0.077625 0.67115 0.05 Uiso 1 1 calc R U . . .
C14 C 0.52100(11) 0.2148(2) 0.75360(11) 0.0463(4) Uani 1 1 d . . . . .
H14A H 0.534101 0.137841 0.792112 0.056 Uiso 1 1 calc R U . . .
H14B H 0.548029 0.307594 0.776926 0.056 Uiso 1 1 calc R U . . .
C15 C 0.43986(12) 0.2459(3) 0.72298(12) 0.0563(5) Uani 1 1 d . . . . .
H15A H 0.425656 0.319929 0.683755 0.084 Uiso 1 1 calc R U . . .
H15B H 0.428692 0.285233 0.7615 0.084 Uiso 1 1 calc R U . . .
H15C H 0.412342 0.152832 0.703719 0.084 Uiso 1 1 calc R U . . .
C16 C 0.59424(9) 0.5496(2) 0.60815(10) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.619298 0.465414 0.636904 0.044 Uiso 1 1 calc R U . . .
C17 C 0.52531(10) 0.5836(2) 0.60195(11) 0.0406(4) Uani 1 1 d . . . . .
H17 H 0.504017 0.525257 0.626349 0.049 Uiso 1 1 calc R U . . .
C18 C 0.48795(10) 0.7049(2) 0.55934(12) 0.0442(4) Uani 1 1 d . . . . .
H18 H 0.440745 0.732261 0.554483 0.053 Uiso 1 1 calc R U . . .
C19 C 0.52054(9) 0.78529(17) 0.52407(10) 0.0342(3) Uani 1 1 d . . . . .
H19 H 0.495725 0.867503 0.493545 0.041 Uiso 1 1 calc R U . . .
C20 C 0.59045(7) 0.74349(15) 0.53412(8) 0.0231(3) Uani 1 1 d . . . . .
C21 C 0.62664(7) 0.82914(15) 0.49782(8) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.69692(8) 0.89413(14) 0.44752(8) 0.0230(3) Uani 1 1 d . . . . .
C23 C 0.75077(8) 0.88176(16) 0.41646(9) 0.0281(3) Uani 1 1 d . . . . .
H23A H 0.739062 0.791399 0.385284 0.034 Uiso 1 1 calc R U . . .
H23B H 0.800846 0.868767 0.456735 0.034 Uiso 1 1 calc R U . . .
C24 C 0.75024(9) 1.01855(17) 0.37164(9) 0.0324(3) Uani 1 1 d . . . . .
H24A H 0.764743 1.108012 0.403529 0.039 Uiso 1 1 calc R U . . .
H24B H 0.69953 1.034986 0.333109 0.039 Uiso 1 1 calc R U . . .
C26 C 0.80215(10) 1.00239(19) 0.33630(10) 0.0365(4) Uani 1 1 d . . . . .
H26A H 0.808753 1.101699 0.318486 0.044 Uiso 1 1 calc R U . . .
H26B H 0.850906 0.968283 0.373456 0.044 Uiso 1 1 calc R U . . .
C27 C 0.77376(11) 0.8922(2) 0.27329(10) 0.0460(4) Uani 1 1 d . . . . .
H27A H 0.722122 0.91806 0.23994 0.055 Uiso 1 1 calc R U . . .
H27B H 0.77387 0.79041 0.29255 0.055 Uiso 1 1 calc R U . . .
C29 C 0.81854(11) 0.8892(2) 0.22972(10) 0.0441(4) Uani 1 1 d . . . . .
H29A H 0.790375 0.832918 0.184034 0.053 Uiso 1 1 calc R U . . .
H29B H 0.824305 0.993301 0.216332 0.053 Uiso 1 1 calc R U . . .
C30 C 0.89394(11) 0.8194(2) 0.26939(10) 0.0456(4) Uani 1 1 d . . . . .
H30A H 0.888625 0.719464 0.287522 0.055 Uiso 1 1 calc R U . . .
H30B H 0.923965 0.882162 0.312211 0.055 Uiso 1 1 calc R U . . .
C31 C 0.93515(11) 0.8012(2) 0.22345(11) 0.0454(4) Uani 1 1 d . . . . .
H31A H 0.905171 0.737829 0.180856 0.054 Uiso 1 1 calc R U . . .
H31B H 0.939858 0.901098 0.204898 0.054 Uiso 1 1 calc R U . . .
C32 C 1.01013(13) 0.7336(3) 0.26202(13) 0.0652(6) Uani 1 1 d . . . . .
H32A H 1.040608 0.795435 0.304271 0.098 Uiso 1 1 calc R U . . .
H32B H 1.032854 0.728809 0.228822 0.098 Uiso 1 1 calc R U . . .
H32C H 1.006118 0.632194 0.278281 0.098 Uiso 1 1 calc R U . . .
C33 C 0.72106(7) 0.63704(13) 0.50098(7) 0.0187(2) Uani 1 1 d . . . . .
C34 C 0.68524(7) 0.50850(14) 0.46440(8) 0.0224(3) Uani 1 1 d . . . . .
H34 H 0.635543 0.513698 0.428229 0.027 Uiso 1 1 calc R U . . .
C35 C 0.72210(7) 0.37192(14) 0.48071(7) 0.0224(3) Uani 1 1 d . . . . .
H35 H 0.697871 0.282676 0.456655 0.027 Uiso 1 1 calc R U . . .
C36 C 0.79491(7) 0.36876(13) 0.53276(7) 0.0190(2) Uani 1 1 d . . . . .
C37 C 0.83088(7) 0.49685(14) 0.56949(8) 0.0218(3) Uani 1 1 d . . . . .
H37 H 0.880691 0.491688 0.605396 0.026 Uiso 1 1 calc R U . . .
C38 C 0.79367(7) 0.63326(14) 0.55350(7) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.817654 0.722178 0.578178 0.026 Uiso 1 1 calc R U . . .
N1 N 0.87598(7) 0.37471(15) 0.44837(7) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.90791(7) 0.04096(14) 0.55738(8) 0.0316(3) Uani 1 1 d . . . . .
N3 N 0.86765(8) 0.00104(13) 0.59461(8) 0.0323(3) Uani 1 1 d . . . . .
N4 N 0.83366(6) 0.22797(12) 0.54940(6) 0.0213(2) Uani 1 1 d . . . . .
N5 N 0.62782(7) 0.62809(15) 0.57605(7) 0.0308(3) Uani 1 1 d . . . . .
N6 N 0.60873(7) 0.96700(13) 0.47343(7) 0.0278(3) Uani 1 1 d . . . . .
N7 N 0.65339(7) 1.00800(13) 0.44097(7) 0.0281(3) Uani 1 1 d . . . . .
N8 N 0.68298(6) 0.77816(12) 0.48358(6) 0.0202(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.338(2) . ?
C1 C2 1.384(2) . ?
C1 H1 0.95 . ?
C2 C3 1.377(3) . ?
C2 H2 0.95 . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.391(2) . ?
C4 H4 0.95 . ?
C5 N1 1.3363(19) . ?
C5 C6 1.472(2) . ?
C6 N2 1.3161(18) . ?
C6 N4 1.3777(17) . ?
C7 N3 1.3154(18) . ?
C7 N4 1.3717(17) . ?
C7 C8 1.491(2) . ?
C8 C9 1.518(2) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.519(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.510(2) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.510(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.503(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N5 1.338(2) . ?
C16 C17 1.381(2) . ?
C16 H16 0.95 . ?
C17 C18 1.385(3) . ?
C17 H17 0.95 . ?
C18 C19 1.380(2) . ?
C18 H18 0.95 . ?
C19 C20 1.3907(19) . ?
C19 H19 0.95 . ?
C20 N5 1.3391(18) . ?
C20 C21 1.4724(19) . ?
C21 N6 1.3162(17) . ?
C21 N8 1.3782(17) . ?
C22 N7 1.3131(17) . ?
C22 N8 1.3731(17) . ?
C22 C23 1.496(2) . ?
C23 C24 1.525(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C26 1.530(2) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C29 1.534(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C29 C30 1.510(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.523(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.494(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.3848(18) . ?
C33 C34 1.3855(18) . ?
C33 N8 1.4363(15) . ?
C34 C35 1.3901(17) . ?
C34 H34 0.95 . ?
C35 C36 1.3847(18) . ?
C35 H35 0.95 . ?
C36 C37 1.3839(18) . ?
C36 N4 1.4396(15) . ?
C37 C38 1.3918(17) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
N2 N3 1.3919(19) . ?
N6 N7 1.3927(18) . ?

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 C1 C2 123.66(16) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.47(17) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.06(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.52(16) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.22(15) . . ?
N1 C5 C6 116.55(12) . . ?
C4 C5 C6 120.23(14) . . ?
N2 C6 N4 109.82(13) . . ?
N2 C6 C5 124.60(12) . . ?
N4 C6 C5 125.55(12) . . ?
N3 C7 N4 110.28(13) . . ?
N3 C7 C8 127.38(13) . . ?
N4 C7 C8 122.27(12) . . ?
C7 C8 C9 113.85(13) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.83(14) . . ?
C8 C9 H9A 109 . . ?
C10 C9 H9A 109 . . ?
C8 C9 H9B 109 . . ?
C10 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 116.44(15) . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C10 112.80(15) . . ?
C12 C11 H11A 109 . . ?
C10 C11 H11A 109 . . ?
C12 C11 H11B 109 . . ?
C10 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 116.22(15) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 114.23(15) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 115.55(17) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 123.87(15) . . ?
N5 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 118.46(16) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 118.80(15) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 118.65(15) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C19 123.31(14) . . ?
N5 C20 C21 117.19(12) . . ?
C19 C20 C21 119.51(13) . . ?
N6 C21 N8 109.98(12) . . ?
N6 C21 C20 124.20(12) . . ?
N8 C21 C20 125.82(12) . . ?
N7 C22 N8 110.27(12) . . ?
N7 C22 C23 126.87(12) . . ?
N8 C22 C23 122.71(12) . . ?
C22 C23 C24 112.88(12) . . ?
C22 C23 H23A 109 . . ?
C24 C23 H23A 109 . . ?
C22 C23 H23B 109 . . ?
C24 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C26 112.96(13) . . ?
C23 C24 H24A 109 . . ?
C26 C24 H24A 109 . . ?
C23 C24 H24B 109 . . ?
C26 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C27 C26 C24 112.67(14) . . ?
C27 C26 H26A 109.1 . . ?
C24 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C24 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C29 114.21(16) . . ?
C26 C27 H27A 108.7 . . ?
C29 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C29 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C30 C29 C27 114.47(16) . . ?
C30 C29 H29A 108.6 . . ?
C27 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C27 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 114.47(15) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 115.20(17) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 121.38(11) . . ?
C38 C33 N8 118.86(11) . . ?
C34 C33 N8 119.75(11) . . ?
C33 C34 C35 119.91(12) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C36 C35 C34 118.56(12) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 121.71(11) . . ?
C37 C36 N4 119.41(11) . . ?
C35 C36 N4 118.87(11) . . ?
C36 C37 C38 119.61(12) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 118.81(12) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C5 N1 C1 117.03(14) . . ?
C6 N2 N3 107.63(11) . . ?
C7 N3 N2 107.27(12) . . ?
C7 N4 C6 104.99(11) . . ?
C7 N4 C36 125.31(11) . . ?
C6 N4 C36 129.70(11) . . ?
C16 N5 C20 116.88(13) . . ?
C21 N6 N7 107.42(11) . . ?
C22 N7 N6 107.46(11) . . ?
C22 N8 C21 104.86(10) . . ?
C22 N8 C33 125.21(11) . . ?
C21 N8 C33 129.93(11) . . ?



# END of CIF
####################################################################### 
# 
# 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-Re-metaPhe
_database_code_depnum_ccdc_archive 'CCDC 2365136'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H46 Cl2 N8 O6 Re2, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H50 Cl6 N8 O6 Re2'
_chemical_formula_weight         1372.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   30.087(2)
_cell_length_b                   12.0833(12)
_cell_length_c                   15.2938(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.995(3)
_cell_angle_gamma                90
_cell_volume                     5529.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9395
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.91

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_T_max  0.7465

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_number            137719
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.723
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6392
_reflns_number_gt                5447
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+216.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6392
_refine_ls_number_parameters     375
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.964
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.3824(4) 0.5891(10) 0.5284(9) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.4127(4) 0.6992(9) 0.6780(8) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.3277(4) 0.7235(10) 0.6061(8) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.3197(4) 0.8227(12) 0.4013(8) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.297191 0.794155 0.434172 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3064(4) 0.8743(16) 0.3249(10) 0.078(5) Uani 1 1 d . . . . .
H5 H 0.27556 0.883886 0.30634 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3386(4) 0.9132(15) 0.2736(9) 0.070(5) Uani 1 1 d . . . . .
H6 H 0.330548 0.948104 0.218535 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3828(3) 0.8990(12) 0.3058(7) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.40563 0.924353 0.272376 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3941(3) 0.8491(9) 0.3853(6) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.4387(3) 0.8267(8) 0.4281(6) 0.0290(18) Uani 1 1 d . . . . .
C10 C 0.5103(3) 0.8048(8) 0.4649(6) 0.0282(18) Uani 1 1 d . . . . .
C15 C 0.5578(8) 0.793(2) 0.4580(18) 0.030(5) Uani 0.514(12) 1 d D U P A 1
H15A H 0.568046 0.859239 0.427799 0.036 Uiso 0.514(12) 1 calc R U P A 1
H15B H 0.562117 0.728343 0.419972 0.036 Uiso 0.514(12) 1 calc R U P A 1
C16 C 0.5873(8) 0.778(2) 0.5422(18) 0.038(5) Uani 0.514(12) 1 d D U P A 1
H16A H 0.577592 0.82986 0.586902 0.046 Uiso 0.514(12) 1 calc R U P A 1
H16B H 0.584096 0.701977 0.564017 0.046 Uiso 0.514(12) 1 calc R U P A 1
C17 C 0.6352(8) 0.800(6) 0.531(2) 0.055(6) Uani 0.514(12) 1 d D U P A 1
H17A H 0.636295 0.862368 0.489616 0.066 Uiso 0.514(12) 1 calc R U P A 1
H17B H 0.646834 0.733898 0.502374 0.066 Uiso 0.514(12) 1 calc R U P A 1
C18 C 0.6672(8) 0.826(4) 0.612(2) 0.089(8) Uani 0.514(12) 1 d D U P A 1
H18A H 0.660298 0.900385 0.633641 0.107 Uiso 0.514(12) 1 calc R U P A 1
H18B H 0.662077 0.772048 0.65899 0.107 Uiso 0.514(12) 1 calc R U P A 1
C19 C 0.7153(8) 0.822(3) 0.597(2) 0.087(8) Uani 0.514(12) 1 d D U P A 1
H19A H 0.721503 0.743921 0.582775 0.104 Uiso 0.514(12) 1 calc R U P A 1
H19B H 0.717645 0.864563 0.542396 0.104 Uiso 0.514(12) 1 calc R U P A 1
C20 C 0.7539(8) 0.858(4) 0.659(2) 0.099(10) Uani 0.514(12) 1 d D U P A 1
H20A H 0.748907 0.821124 0.7153 0.118 Uiso 0.514(12) 1 calc R U P A 1
H20B H 0.74811 0.937685 0.668948 0.118 Uiso 0.514(12) 1 calc R U P A 1
C21 C 0.8057(8) 0.852(3) 0.656(3) 0.097(10) Uani 0.514(12) 1 d D U P A 1
H21A H 0.818777 0.78189 0.681328 0.116 Uiso 0.514(12) 1 calc R U P A 1
H21B H 0.814723 0.864198 0.596852 0.116 Uiso 0.514(12) 1 calc R U P A 1
C22 C 0.8151(7) 0.9458(18) 0.7145(14) 0.050(5) Uani 0.514(12) 1 d D U P A 1
H22A H 0.803523 1.01343 0.684916 0.075 Uiso 0.514(12) 1 calc R U P A 1
H22B H 0.847492 0.952706 0.729264 0.075 Uiso 0.514(12) 1 calc R U P A 1
H22C H 0.800724 0.934909 0.768429 0.075 Uiso 0.514(12) 1 calc R U P A 1
C15' C 0.5606(8) 0.825(2) 0.4647(18) 0.027(5) Uani 0.486(12) 1 d D U P A 2
H15C H 0.572192 0.773389 0.422159 0.032 Uiso 0.486(12) 1 calc R U P A 2
H15D H 0.56513 0.901122 0.443707 0.032 Uiso 0.486(12) 1 calc R U P A 2
C16' C 0.5873(8) 0.810(3) 0.551(2) 0.044(7) Uani 0.486(12) 1 d D U P A 2
H16C H 0.576962 0.742236 0.578866 0.053 Uiso 0.486(12) 1 calc R U P A 2
H16D H 0.580604 0.87331 0.589508 0.053 Uiso 0.486(12) 1 calc R U P A 2
C17' C 0.6366(8) 0.803(6) 0.551(2) 0.055(7) Uani 0.486(12) 1 d D U P A 2
H17C H 0.647652 0.877448 0.536057 0.066 Uiso 0.486(12) 1 calc R U P A 2
H17D H 0.642927 0.752464 0.503151 0.066 Uiso 0.486(12) 1 calc R U P A 2
C18' C 0.6640(9) 0.765(3) 0.6352(18) 0.069(7) Uani 0.486(12) 1 d D U P A 2
H18C H 0.664494 0.826024 0.678404 0.083 Uiso 0.486(12) 1 calc R U P A 2
H18D H 0.647814 0.70242 0.659401 0.083 Uiso 0.486(12) 1 calc R U P A 2
C19' C 0.7113(10) 0.729(3) 0.630(3) 0.105(8) Uani 0.486(12) 1 d D U P A 2
H19C H 0.727739 0.743708 0.688351 0.126 Uiso 0.486(12) 1 calc R U P A 2
H19D H 0.72393 0.779065 0.587908 0.126 Uiso 0.486(12) 1 calc R U P A 2
C20' C 0.7237(13) 0.612(2) 0.605(2) 0.102(9) Uani 0.486(12) 1 d D U P A 2
H20C H 0.752908 0.627132 0.582897 0.123 Uiso 0.486(12) 1 calc R U P A 2
H20D H 0.702886 0.602787 0.550927 0.123 Uiso 0.486(12) 1 calc R U P A 2
C21' C 0.7305(8) 0.490(2) 0.6315(15) 0.061(6) Uani 0.486(12) 1 d D U P A 2
H21C H 0.751124 0.480172 0.685739 0.073 Uiso 0.486(12) 1 calc R U P A 2
H21D H 0.702175 0.450107 0.635606 0.073 Uiso 0.486(12) 1 calc R U P A 2
C22' C 0.7516(10) 0.466(3) 0.5490(18) 0.087(10) Uani 0.486(12) 1 d D U P A 2
H22D H 0.732015 0.491844 0.497993 0.131 Uiso 0.486(12) 1 calc R U P A 2
H22E H 0.755944 0.385521 0.544152 0.131 Uiso 0.486(12) 1 calc R U P A 2
H22F H 0.780548 0.503093 0.55102 0.131 Uiso 0.486(12) 1 calc R U P A 2
C23 C 0.9642(7) 0.986(2) 0.8845(14) 0.114(8) Uani 1 1 d . . . . .
H23A H 0.957792 0.974756 0.946061 0.137 Uiso 1 1 calc R U . . .
H23B H 0.9594 1.065691 0.87085 0.137 Uiso 1 1 calc R U . . .
C11 C 0.4909(3) 0.9061(8) 0.3232(5) 0.0242(17) Uani 1 1 d . . . . .
C12 C 0.4914(3) 1.0183(8) 0.3252(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.48592 1.056355 0.377382 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5 1.0783(11) 0.25 0.035(3) Uani 1 2 d S T P . .
H13 H 0.500001 1.156899 0.250002 0.042 Uiso 1 2 calc R U P . .
C14 C 0.5 0.8454(10) 0.25 0.022(2) Uani 1 2 d S T P . .
H14 H 0.500001 0.76676 0.250001 0.027 Uiso 1 2 calc R U P . .
Cl1 Cl 0.38876(9) 0.9390(2) 0.60687(19) 0.0448(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0201(2) 0.9561(5) 0.8779(4) 0.1127(18) Uani 1 1 d . . . . .
Cl3 Cl 0.9284(2) 0.9157(4) 0.8213(4) 0.1059(17) Uani 1 1 d . . . . .
N1 N 0.3618(3) 0.8089(7) 0.4340(5) 0.0349(18) Uani 1 1 d . . . . .
N2 N 0.4444(2) 0.7780(7) 0.5043(5) 0.0295(16) Uani 1 1 d . . . . .
N3 N 0.4892(2) 0.7618(7) 0.5289(5) 0.0324(17) Uani 1 1 d . . . . .
N4 N 0.4803(2) 0.8472(7) 0.4013(5) 0.0273(16) Uani 1 1 d . . . . .
O1 O 0.3796(4) 0.5019(8) 0.5108(8) 0.080(3) Uani 1 1 d . . . . .
O2 O 0.4301(3) 0.6783(8) 0.7453(6) 0.065(3) Uani 1 1 d . . . . .
O3 O 0.2925(3) 0.7121(10) 0.6299(7) 0.081(3) Uani 1 1 d . . . . .
Re1 Re 0.38461(2) 0.74144(3) 0.56498(3) 0.03194(13) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.089(15) . ?
C1 Re1 1.923(13) . ?
C2 O2 1.134(14) . ?
C2 Re1 1.912(12) . ?
C3 O3 1.163(13) . ?
C3 Re1 1.898(10) . ?
C4 N1 1.320(13) . ?
C4 C5 1.348(17) . ?
C4 H4 0.95 . ?
C5 C6 1.391(17) . ?
C5 H5 0.95 . ?
C6 C7 1.377(15) . ?
C6 H6 0.95 . ?
C7 C8 1.368(14) . ?
C7 H7 0.95 . ?
C8 N1 1.375(11) . ?
C8 C9 1.457(13) . ?
C9 N2 1.300(11) . ?
C9 N4 1.380(11) . ?
C10 N3 1.327(11) . ?
C10 N4 1.355(12) . ?
C10 C15 1.45(3) . ?
C10 C15' 1.53(3) . ?
C15 C16 1.496(19) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.49(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.52(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.49(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.49(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.57(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C15' C16' 1.487(19) . ?
C15' H15C 0.99 . ?
C15' H15D 0.99 . ?
C16' C17' 1.49(2) . ?
C16' H16C 0.99 . ?
C16' H16D 0.99 . ?
C17' C18' 1.53(3) . ?
C17' H17C 0.99 . ?
C17' H17D 0.99 . ?
C18' C19' 1.50(3) . ?
C18' H18C 0.99 . ?
C18' H18D 0.99 . ?
C19' C20' 1.52(3) . ?
C19' H19C 0.99 . ?
C19' H19D 0.99 . ?
C20' C21' 1.534(10) . ?
C20' H20C 0.99 . ?
C20' H20D 0.99 . ?
C21' C22' 1.500(10) . ?
C21' H21C 0.99 . ?
C21' H21D 0.99 . ?
C22' H22D 0.98 . ?
C22' H22E 0.98 . ?
C22' H22F 0.98 . ?
C23 Cl3 1.61(2) . ?
C23 Cl2 1.73(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C11 C12 1.356(13) . ?
C11 C14 1.390(10) . ?
C11 N4 1.453(11) . ?
C12 C13 1.406(12) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
Cl1 Re1 2.472(3) . ?
N1 Re1 2.205(8) . ?
N2 N3 1.375(10) . ?
N2 Re1 2.154(7) . ?

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 C1 Re1 176.4(13) . . ?
O2 C2 Re1 177.2(10) . . ?
O3 C3 Re1 178.9(13) . . ?
N1 C4 C5 124.9(10) . . ?
N1 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C6 119.0(11) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 117.2(11) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C8 C7 C6 121.0(10) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 N1 120.8(9) . . ?
C7 C8 C9 127.9(8) . . ?
N1 C8 C9 111.2(8) . . ?
N2 C9 N4 108.0(8) . . ?
N2 C9 C8 121.0(8) . . ?
N4 C9 C8 130.9(8) . . ?
N3 C10 N4 110.2(7) . . ?
N3 C10 C15 124.4(13) . . ?
N4 C10 C15 124.8(13) . . ?
N3 C10 C15' 127.7(12) . . ?
N4 C10 C15' 121.4(12) . . ?
C10 C15 C16 116.7(19) . . ?
C10 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C10 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C15 112.0(18) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17A 107.6 . . ?
C18 C17 H17A 107.7 . . ?
C16 C17 H17B 107.7 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 C17 114(2) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 127(2) . . ?
C20 C19 H19A 105.7 . . ?
C18 C19 H19A 105.7 . . ?
C20 C19 H19B 105.7 . . ?
C18 C19 H19B 105.7 . . ?
H19A C19 H19B 106.1 . . ?
C19 C20 C21 133(2) . . ?
C19 C20 H20A 104 . . ?
C21 C20 H20A 104.1 . . ?
C19 C20 H20B 104.1 . . ?
C21 C20 H20B 104.1 . . ?
H20A C20 H20B 105.5 . . ?
C22 C21 C20 94.3(19) . . ?
C22 C21 H21A 112.9 . . ?
C20 C21 H21A 112.9 . . ?
C22 C21 H21B 112.9 . . ?
C20 C21 H21B 112.9 . . ?
H21A C21 H21B 110.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16' C15' C10 115(2) . . ?
C16' C15' H15C 108.5 . . ?
C10 C15' H15C 108.5 . . ?
C16' C15' H15D 108.5 . . ?
C10 C15' H15D 108.5 . . ?
H15C C15' H15D 107.5 . . ?
C15' C16' C17' 116.7(19) . . ?
C15' C16' H16C 108.1 . . ?
C17' C16' H16C 108.1 . . ?
C15' C16' H16D 108.1 . . ?
C17' C16' H16D 108.1 . . ?
H16C C16' H16D 107.3 . . ?
C16' C17' C18' 118(2) . . ?
C16' C17' H17C 107.9 . . ?
C18' C17' H17C 107.9 . . ?
C16' C17' H17D 107.9 . . ?
C18' C17' H17D 107.9 . . ?
H17C C17' H17D 107.2 . . ?
C19' C18' C17' 118(2) . . ?
C19' C18' H18C 107.7 . . ?
C17' C18' H18C 107.7 . . ?
C19' C18' H18D 107.7 . . ?
C17' C18' H18D 107.7 . . ?
H18C C18' H18D 107.1 . . ?
C18' C19' C20' 123(3) . . ?
C18' C19' H19C 106.6 . . ?
C20' C19' H19C 106.6 . . ?
C18' C19' H19D 106.6 . . ?
C20' C19' H19D 106.6 . . ?
H19C C19' H19D 106.6 . . ?
C19' C20' C21' 149(3) . . ?
C19' C20' H20C 99.6 . . ?
C21' C20' H20C 99.6 . . ?
C19' C20' H20D 99.6 . . ?
C21' C20' H20D 99.6 . . ?
H20C C20' H20D 104.1 . . ?
C22' C21' C20' 91(2) . . ?
C22' C21' H21C 113.4 . . ?
C20' C21' H21C 113.4 . . ?
C22' C21' H21D 113.4 . . ?
C20' C21' H21D 113.4 . . ?
H21C C21' H21D 110.7 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
Cl3 C23 Cl2 116.4(12) . . ?
Cl3 C23 H23A 108.2 . . ?
Cl2 C23 H23A 108.2 . . ?
Cl3 C23 H23B 108.2 . . ?
Cl2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C12 C11 C14 122.9(9) . . ?
C12 C11 N4 118.3(8) . . ?
C14 C11 N4 118.8(8) . . ?
C11 C12 C13 120.0(9) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C12 118.0(12) . 2_655 ?
C12 C13 H13 121 . . ?
C12 C13 H13 121 2_655 . ?
C11 C14 C11 116.3(11) 2_655 . ?
C11 C14 H14 121.9 2_655 . ?
C11 C14 H14 121.9 . . ?
C4 N1 C8 117.0(9) . . ?
C4 N1 Re1 125.8(7) . . ?
C8 N1 Re1 116.9(6) . . ?
C9 N2 N3 110.0(7) . . ?
C9 N2 Re1 116.2(6) . . ?
N3 N2 Re1 133.8(6) . . ?
C10 N3 N2 105.8(7) . . ?
C10 N4 C9 105.9(7) . . ?
C10 N4 C11 126.1(7) . . ?
C9 N4 C11 127.9(7) . . ?
C3 Re1 C2 90.0(5) . . ?
C3 Re1 C1 89.0(5) . . ?
C2 Re1 C1 90.4(5) . . ?
C3 Re1 N2 171.6(4) . . ?
C2 Re1 N2 97.7(4) . . ?
C1 Re1 N2 94.4(4) . . ?
C3 Re1 N1 97.8(4) . . ?
C2 Re1 N1 170.5(4) . . ?
C1 Re1 N1 95.2(5) . . ?
N2 Re1 N1 74.2(3) . . ?
C3 Re1 Cl1 92.7(4) . . ?
C2 Re1 Cl1 91.0(3) . . ?
C1 Re1 Cl1 177.8(4) . . ?
N2 Re1 Cl1 83.8(2) . . ?
N1 Re1 Cl1 83.2(2) . . ?


####################################################################### 
# 
# 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-L-metaPhe
_database_code_depnum_ccdc_archive 'CCDC 2365137'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C36 H46 N8), C3 H6 O'
_chemical_formula_sum            'C75 H98 N16 O'
_chemical_formula_weight         1239.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1394(9)
_cell_length_b                   20.290(2)
_cell_length_c                   20.328(2)
_cell_angle_alpha                75.123(4)
_cell_angle_beta                 79.003(4)
_cell_angle_gamma                82.681(4)
_cell_volume                     3564.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.08

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_number            102101
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.051
_diffrn_reflns_theta_max         28.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_coverage         0
_reflns_number_total             17775
_reflns_number_gt                10157
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+1.0678P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17775
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     889
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.239
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.0478(3) 0.56417(12) 0.54396(11) 0.0414(5) Uani 1 1 d . . . . .
H1 H 0.05134 0.516883 0.545136 0.05 Uiso 1 1 calc R U . . .
C2 C 0.0989(3) 0.58252(13) 0.59625(12) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.138503 0.54862 0.631606 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0912(3) 0.65058(13) 0.59592(12) 0.0488(6) Uani 1 1 d . . . . .
H3 H 0.123812 0.664439 0.631604 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0353(3) 0.69888(12) 0.54299(11) 0.0429(5) Uani 1 1 d . . . . .
H4 H 0.02855 0.746318 0.541596 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0106(2) 0.67587(11) 0.49196(10) 0.0318(4) Uani 1 1 d . . . . .
C6 C -0.0641(2) 0.72650(11) 0.43371(10) 0.0320(4) Uani 1 1 d . . . . .
C7 C -0.1108(2) 0.77878(11) 0.33077(11) 0.0366(5) Uani 1 1 d . . . . .
C8 C -0.1188(3) 0.79128(12) 0.25554(12) 0.0486(6) Uani 1 1 d . . . . .
H8A H -0.201089 0.76639 0.250732 0.058 Uiso 1 1 calc R U . . .
H8B H -0.024474 0.771554 0.232343 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1437(3) 0.86575(12) 0.21824(12) 0.0491(6) Uani 1 1 d . . . . .
H9A H -0.059111 0.890901 0.220045 0.059 Uiso 1 1 calc R U . . .
H9B H -0.236411 0.886673 0.241477 0.059 Uiso 1 1 calc R U . . .
C10 C -0.1565(4) 0.87160(13) 0.14317(14) 0.0617(8) Uani 1 1 d . . . . .
H10A H -0.061564 0.8518 0.120486 0.074 Uiso 1 1 calc R U . . .
H10B H -0.236644 0.843382 0.142454 0.074 Uiso 1 1 calc R U . . .
C11 C -0.1892(3) 0.94294(13) 0.10098(13) 0.0550(7) Uani 1 1 d . . . . .
H11A H -0.107953 0.971225 0.100139 0.066 Uiso 1 1 calc R U . . .
H11B H -0.283433 0.963412 0.123523 0.066 Uiso 1 1 calc R U . . .
C12 C -0.2037(4) 0.94485(14) 0.02687(14) 0.0603(7) Uani 1 1 d . . . . .
H12A H -0.113039 0.920601 0.00587 0.072 Uiso 1 1 calc R U . . .
H12B H -0.290377 0.919693 0.027829 0.072 Uiso 1 1 calc R U . . .
C13 C -0.2238(3) 1.01641(14) -0.01843(14) 0.0634(8) Uani 1 1 d . . . . .
H13A H -0.31728 1.039852 0.001246 0.076 Uiso 1 1 calc R U . . .
H13B H -0.139785 1.042338 -0.017516 0.076 Uiso 1 1 calc R U . . .
C14 C -0.2305(4) 1.01818(18) -0.09277(16) 0.0763(9) Uani 1 1 d . . . . .
H14A H -0.226439 1.066052 -0.120297 0.092 Uiso 1 1 calc R U . . .
H14B H -0.141323 0.991184 -0.111249 0.092 Uiso 1 1 calc R U . . .
C15 C -0.3688(4) 0.99044(19) -0.10162(18) 0.0843(10) Uani 1 1 d . . . . .
H15A H -0.367977 0.941586 -0.07887 0.127 Uiso 1 1 calc R U . . .
H15B H -0.370639 0.996714 -0.150895 0.127 Uiso 1 1 calc R U . . .
H15C H -0.457715 1.014955 -0.080848 0.127 Uiso 1 1 calc R U . . .
C16 C 0.3382(3) 0.76209(15) 0.13722(15) 0.0617(7) Uani 1 1 d . . . . .
H16 H 0.241452 0.784636 0.133341 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4590(4) 0.79135(16) 0.09213(14) 0.0638(8) Uani 1 1 d . . . . .
H17 H 0.445922 0.833515 0.059315 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5981(4) 0.75781(16) 0.09615(14) 0.0619(8) Uani 1 1 d . . . . .
H18 H 0.683291 0.775494 0.064972 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6126(3) 0.69811(14) 0.14604(13) 0.0511(6) Uani 1 1 d . . . . .
H19 H 0.708059 0.674131 0.149889 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4853(2) 0.67317(12) 0.19096(11) 0.0376(5) Uani 1 1 d . . . . .
C21 C 0.5014(2) 0.61119(11) 0.24653(11) 0.0349(5) Uani 1 1 d . . . . .
C22 C 0.4608(2) 0.52703(11) 0.33748(11) 0.0362(5) Uani 1 1 d D . . . .
C23 C 0.3834(9) 0.4788(6) 0.3985(4) 0.0428(19) Uani 0.806(4) 1 d D U P A 1
H23A H 0.320514 0.451184 0.383223 0.051 Uiso 0.806(4) 1 calc R U P A 1
H23B H 0.317547 0.504843 0.429342 0.051 Uiso 0.806(4) 1 calc R U P A 1
C24 C 0.4983(7) 0.4317(4) 0.4376(3) 0.0449(11) Uani 0.806(4) 1 d D U P A 1
H24A H 0.559701 0.403939 0.407154 0.054 Uiso 0.806(4) 1 calc R U P A 1
H24B H 0.565703 0.459861 0.449327 0.054 Uiso 0.806(4) 1 calc R U P A 1
C25 C 0.4277(4) 0.3839(2) 0.50350(19) 0.0486(9) Uani 0.806(4) 1 d D U P A 1
H25A H 0.351622 0.359355 0.492824 0.058 Uiso 0.806(4) 1 calc R U P A 1
H25B H 0.376543 0.411192 0.536529 0.058 Uiso 0.806(4) 1 calc R U P A 1
C26 C 0.5443(4) 0.33223(17) 0.53652(19) 0.0488(8) Uani 0.806(4) 1 d D U P A 1
H26A H 0.592683 0.304618 0.503383 0.059 Uiso 0.806(4) 1 calc R U P A 1
H26B H 0.622393 0.357496 0.544588 0.059 Uiso 0.806(4) 1 calc R U P A 1
C27 C 0.4861(4) 0.28443(17) 0.60344(17) 0.0567(9) Uani 0.806(4) 1 d D U P A 1
H27A H 0.396892 0.264578 0.598031 0.068 Uiso 0.806(4) 1 calc R U P A 1
H27B H 0.455041 0.310508 0.639521 0.068 Uiso 0.806(4) 1 calc R U P A 1
C28 C 0.6050(5) 0.22585(19) 0.6269(2) 0.0586(10) Uani 0.806(4) 1 d D U P A 1
H28A H 0.620571 0.194313 0.595767 0.07 Uiso 0.806(4) 1 calc R U P A 1
H28B H 0.701091 0.245451 0.622746 0.07 Uiso 0.806(4) 1 calc R U P A 1
C29 C 0.5616(6) 0.1864(2) 0.6992(2) 0.0808(12) Uani 0.806(4) 1 d D U P A 1
H29A H 0.471505 0.162646 0.702285 0.097 Uiso 0.806(4) 1 calc R U P A 1
H29B H 0.535693 0.218517 0.729795 0.097 Uiso 0.806(4) 1 calc R U P A 1
C30 C 0.6877(8) 0.1333(3) 0.7244(3) 0.116(2) Uani 0.806(4) 1 d D U P A 1
H30A H 0.726999 0.107023 0.689556 0.173 Uiso 0.806(4) 1 calc R U P A 1
H30B H 0.648075 0.102145 0.767826 0.173 Uiso 0.806(4) 1 calc R U P A 1
H30C H 0.768232 0.156834 0.731678 0.173 Uiso 0.806(4) 1 calc R U P A 1
C23' C 0.389(4) 0.484(3) 0.4042(19) 0.040(4) Uani 0.194(4) 1 d D U P A 2
H23C H 0.310418 0.46113 0.393395 0.049 Uiso 0.194(4) 1 calc R U P A 2
H23D H 0.336918 0.516029 0.432338 0.049 Uiso 0.194(4) 1 calc R U P A 2
C24' C 0.478(3) 0.4294(18) 0.4508(12) 0.043(3) Uani 0.194(4) 1 d D U P A 2
H24C H 0.565626 0.449499 0.457084 0.052 Uiso 0.194(4) 1 calc R U P A 2
H24D H 0.515265 0.392156 0.427014 0.052 Uiso 0.194(4) 1 calc R U P A 2
C25' C 0.392(2) 0.3982(9) 0.5217(8) 0.048(2) Uani 0.194(4) 1 d D U P A 2
H25C H 0.309999 0.373865 0.515885 0.057 Uiso 0.194(4) 1 calc R U P A 2
H25D H 0.346443 0.435556 0.5441 0.057 Uiso 0.194(4) 1 calc R U P A 2
C26' C 0.4901(17) 0.3474(6) 0.5703(8) 0.050(2) Uani 0.194(4) 1 d D U P A 2
H26C H 0.583965 0.368081 0.568025 0.06 Uiso 0.194(4) 1 calc R U P A 2
H26D H 0.43623 0.340438 0.618363 0.06 Uiso 0.194(4) 1 calc R U P A 2
C27' C 0.5286(17) 0.2791(6) 0.5529(8) 0.056(2) Uani 0.194(4) 1 d D U P A 2
H27C H 0.57119 0.286675 0.503203 0.068 Uiso 0.194(4) 1 calc R U P A 2
H27D H 0.435136 0.256379 0.560314 0.068 Uiso 0.194(4) 1 calc R U P A 2
C28' C 0.639(2) 0.2306(9) 0.5941(8) 0.060(3) Uani 0.194(4) 1 d D U P A 2
H28C H 0.657853 0.18649 0.580379 0.073 Uiso 0.194(4) 1 calc R U P A 2
H28D H 0.73523 0.251087 0.58673 0.073 Uiso 0.194(4) 1 calc R U P A 2
C29' C 0.566(2) 0.2206(11) 0.6670(9) 0.068(3) Uani 0.194(4) 1 d D U P A 2
H29C H 0.465645 0.204037 0.673907 0.082 Uiso 0.194(4) 1 calc R U P A 2
H29D H 0.556329 0.26366 0.682491 0.082 Uiso 0.194(4) 1 calc R U P A 2
C30' C 0.681(4) 0.1622(13) 0.7088(13) 0.104(5) Uani 0.194(4) 1 d D U P A 2
H30D H 0.701833 0.12313 0.687434 0.156 Uiso 0.194(4) 1 calc R U P A 2
H30E H 0.634133 0.146803 0.757148 0.156 Uiso 0.194(4) 1 calc R U P A 2
H30F H 0.774449 0.181981 0.706708 0.156 Uiso 0.194(4) 1 calc R U P A 2
C31 C 0.22971(19) 0.59470(10) 0.30256(9) 0.0258(4) Uani 1 1 d . . . . .
C32 C 0.1469(2) 0.55723(10) 0.27755(10) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.193934 0.521491 0.256538 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0071(2) 0.57290(10) 0.28378(10) 0.0296(4) Uani 1 1 d . . . . .
H33 H -0.065523 0.548165 0.266015 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0759(2) 0.62394(10) 0.31544(10) 0.0281(4) Uani 1 1 d . . . . .
H34 H -0.181226 0.63394 0.320186 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0106(2) 0.66041(9) 0.34022(9) 0.0256(4) Uani 1 1 d . . . . .
C36 C 0.1639(2) 0.64588(10) 0.33432(10) 0.0283(4) Uani 1 1 d . . . . .
H36 H 0.222611 0.670728 0.351833 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6617(3) 0.23060(14) 0.37333(15) 0.0600(7) Uani 1 1 d . . . . .
H37 H 0.758582 0.209063 0.379016 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5390(4) 0.20465(16) 0.42079(15) 0.0698(9) Uani 1 1 d . . . . .
H38 H 0.551573 0.165861 0.457715 0.084 Uiso 1 1 calc R U . . .
C39 C 0.4007(4) 0.23636(17) 0.41288(17) 0.0787(10) Uani 1 1 d . . . . .
H39 H 0.314995 0.220204 0.444718 0.094 Uiso 1 1 calc R U . . .
C40 C 0.3861(3) 0.29150(16) 0.35884(16) 0.0649(8) Uani 1 1 d . . . . .
H40 H 0.290249 0.314127 0.352825 0.078 Uiso 1 1 calc R U . . .
C41 C 0.5123(2) 0.31420(12) 0.31284(12) 0.0406(5) Uani 1 1 d . . . . .
C42 C 0.4969(2) 0.37403(12) 0.25516(11) 0.0363(5) Uani 1 1 d . . . . .
C43 C 0.5394(2) 0.45811(12) 0.16408(11) 0.0378(5) Uani 1 1 d D . . . .
C44 C 0.6174(11) 0.5049(6) 0.1020(5) 0.0435(19) Uani 0.761(4) 1 d D U P B 1
H44A H 0.673188 0.477814 0.069626 0.052 Uiso 0.761(4) 1 calc R U P B 1
H44B H 0.690303 0.528622 0.115889 0.052 Uiso 0.761(4) 1 calc R U P B 1
C45 C 0.5062(10) 0.5578(6) 0.0656(5) 0.0437(13) Uani 0.761(4) 1 d D U P B 1
H45A H 0.436991 0.533894 0.049548 0.052 Uiso 0.761(4) 1 calc R U P B 1
H45B H 0.446049 0.582611 0.099034 0.052 Uiso 0.761(4) 1 calc R U P B 1
C46 C 0.5818(5) 0.6093(2) 0.0042(2) 0.0456(10) Uani 0.761(4) 1 d D U P B 1
H46A H 0.64126 0.584602 -0.029413 0.055 Uiso 0.761(4) 1 calc R U P B 1
H46B H 0.651544 0.633034 0.020181 0.055 Uiso 0.761(4) 1 calc R U P B 1
C47 C 0.4707(4) 0.66254(19) -0.03176(19) 0.0451(8) Uani 0.761(4) 1 d D U P B 1
H47A H 0.407516 0.63922 -0.051745 0.054 Uiso 0.761(4) 1 calc R U P B 1
H47B H 0.404382 0.683919 0.002933 0.054 Uiso 0.761(4) 1 calc R U P B 1
C48 C 0.5447(4) 0.71761(19) -0.0880(2) 0.0618(10) Uani 0.761(4) 1 d D U P B 1
H48A H 0.607575 0.740112 -0.067051 0.074 Uiso 0.761(4) 1 calc R U P B 1
H48B H 0.61291 0.69512 -0.121279 0.074 Uiso 0.761(4) 1 calc R U P B 1
C49 C 0.4484(5) 0.7723(2) -0.1279(3) 0.0785(13) Uani 0.761(4) 1 d D U P B 1
H49A H 0.512411 0.809093 -0.155082 0.094 Uiso 0.761(4) 1 calc R U P B 1
H49B H 0.412463 0.752796 -0.161217 0.094 Uiso 0.761(4) 1 calc R U P B 1
C50 C 0.3210(7) 0.8033(3) -0.0906(4) 0.124(2) Uani 0.761(4) 1 d D U P B 1
H50A H 0.348923 0.80496 -0.046338 0.148 Uiso 0.761(4) 1 calc R U P B 1
H50B H 0.241416 0.771422 -0.079037 0.148 Uiso 0.761(4) 1 calc R U P B 1
C51 C 0.2539(14) 0.8701(6) -0.1188(8) 0.155(4) Uani 0.761(4) 1 d D U P B 1
H51A H 0.332447 0.900284 -0.143538 0.233 Uiso 0.761(4) 1 calc R U P B 1
H51B H 0.19442 0.888902 -0.081289 0.233 Uiso 0.761(4) 1 calc R U P B 1
H51C H 0.188969 0.866598 -0.15074 0.233 Uiso 0.761(4) 1 calc R U P B 1
C44' C 0.622(3) 0.5103(19) 0.1079(16) 0.038(3) Uani 0.239(4) 1 d D U P B 2
H44C H 0.702861 0.486192 0.080944 0.046 Uiso 0.239(4) 1 calc R U P B 2
H44D H 0.66837 0.539149 0.129195 0.046 Uiso 0.239(4) 1 calc R U P B 2
C45' C 0.524(3) 0.557(2) 0.0583(16) 0.041(3) Uani 0.239(4) 1 d D U P B 2
H45C H 0.451909 0.52883 0.049228 0.05 Uiso 0.239(4) 1 calc R U P B 2
H45D H 0.465069 0.591518 0.081285 0.05 Uiso 0.239(4) 1 calc R U P B 2
C46' C 0.6092(18) 0.5933(7) -0.0103(7) 0.047(2) Uani 0.239(4) 1 d D U P B 2
H46C H 0.660693 0.558733 -0.035336 0.056 Uiso 0.239(4) 1 calc R U P B 2
H46D H 0.686853 0.618218 -0.001365 0.056 Uiso 0.239(4) 1 calc R U P B 2
C47' C 0.5101(15) 0.6443(6) -0.0568(7) 0.055(2) Uani 0.239(4) 1 d D U P B 2
H47C H 0.563204 0.652784 -0.10507 0.066 Uiso 0.239(4) 1 calc R U P B 2
H47D H 0.417073 0.623177 -0.054957 0.066 Uiso 0.239(4) 1 calc R U P B 2
C48' C 0.4695(14) 0.7108(6) -0.0378(7) 0.061(2) Uani 0.239(4) 1 d D U P B 2
H48C H 0.562906 0.73115 -0.038587 0.073 Uiso 0.239(4) 1 calc R U P B 2
H48D H 0.415142 0.702094 0.010227 0.073 Uiso 0.239(4) 1 calc R U P B 2
C49' C 0.3765(17) 0.7617(6) -0.0823(8) 0.070(2) Uani 0.239(4) 1 d D U P B 2
H49C H 0.427031 0.765048 -0.130524 0.084 Uiso 0.239(4) 1 calc R U P B 2
H49D H 0.280798 0.741597 -0.07764 0.084 Uiso 0.239(4) 1 calc R U P B 2
C50' C 0.338(2) 0.8328(7) -0.0745(10) 0.081(3) Uani 0.239(4) 1 d D U P B 2
H50C H 0.426005 0.859806 -0.091223 0.097 Uiso 0.239(4) 1 calc R U P B 2
H50D H 0.300694 0.833164 -0.02553 0.097 Uiso 0.239(4) 1 calc R U P B 2
C51' C 0.217(3) 0.8618(16) -0.1176(19) 0.103(5) Uani 0.239(4) 1 d D U P B 2
H51D H 0.247336 0.90395 -0.151038 0.154 Uiso 0.239(4) 1 calc R U P B 2
H51E H 0.123744 0.871978 -0.087601 0.154 Uiso 0.239(4) 1 calc R U P B 2
H51F H 0.200813 0.828367 -0.14226 0.154 Uiso 0.239(4) 1 calc R U P B 2
C52 C 0.9438(3) 0.44073(12) -0.04488(12) 0.0432(5) Uani 1 1 d . . . . .
H52 H 0.937732 0.487165 -0.042471 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8958(3) 0.42636(14) -0.09994(12) 0.0477(6) Uani 1 1 d . . . . .
H53 H 0.856028 0.462048 -0.133787 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9068(3) 0.35969(13) -0.10468(12) 0.0505(6) Uani 1 1 d . . . . .
H54 H 0.87576 0.348532 -0.14224 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9632(3) 0.30919(13) -0.05449(11) 0.0440(5) Uani 1 1 d . . . . .
H55 H 0.972327 0.262635 -0.056805 0.053 Uiso 1 1 calc R U . . .
C56 C 1.0068(2) 0.32773(11) 0.00000(10) 0.0330(5) Uani 1 1 d . . . . .
C57 C 1.0651(2) 0.27365(11) 0.05421(10) 0.0339(5) Uani 1 1 d . . . . .
C58 C 1.1232(3) 0.21253(12) 0.15269(12) 0.0458(6) Uani 1 1 d D . . . .
C59 C 1.1329(5) 0.18952(19) 0.22839(17) 0.0491(10) Uani 0.819(4) 1 d D U P C 1
H59A H 1.211168 0.213873 0.237674 0.059 Uiso 0.819(4) 1 calc R U P C 1
H59B H 1.036537 0.203452 0.254896 0.059 Uiso 0.819(4) 1 calc R U P C 1
C60 C 1.1676(6) 0.1140(2) 0.2547(2) 0.0701(11) Uani 0.819(4) 1 d D U P C 1
H60A H 1.18549 0.105554 0.302856 0.084 Uiso 0.819(4) 1 calc R U P C 1
H60B H 1.261918 0.099851 0.226877 0.084 Uiso 0.819(4) 1 calc R U P C 1
C61 C 1.0453(6) 0.0673(2) 0.2536(2) 0.0777(12) Uani 0.819(4) 1 d D U P C 1
H61A H 1.034763 0.071752 0.205025 0.093 Uiso 0.819(4) 1 calc R U P C 1
H61B H 1.079508 0.019109 0.272789 0.093 Uiso 0.819(4) 1 calc R U P C 1
C62 C 0.8927(6) 0.0838(2) 0.2939(2) 0.0813(12) Uani 0.819(4) 1 d D U P C 1
H62A H 0.852608 0.130139 0.271574 0.098 Uiso 0.819(4) 1 calc R U P C 1
H62B H 0.904246 0.084287 0.341239 0.098 Uiso 0.819(4) 1 calc R U P C 1
C63 C 0.7803(7) 0.0321(2) 0.2982(3) 0.0921(13) Uani 0.819(4) 1 d D U P C 1
H63A H 0.813234 -0.013004 0.326103 0.111 Uiso 0.819(4) 1 calc R U P C 1
H63B H 0.778533 0.027032 0.251182 0.111 Uiso 0.819(4) 1 calc R U P C 1
C64 C 0.6220(7) 0.0546(3) 0.3305(3) 0.1145(16) Uani 0.819(4) 1 d D U P C 1
H64A H 0.588513 0.097711 0.299349 0.137 Uiso 0.819(4) 1 calc R U P C 1
H64B H 0.629468 0.065697 0.374329 0.137 Uiso 0.819(4) 1 calc R U P C 1
C65 C 0.4972(7) 0.0056(3) 0.3461(4) 0.1190(18) Uani 0.819(4) 1 d D U P C 1
H65A H 0.399488 0.031136 0.357012 0.143 Uiso 0.819(4) 1 calc R U P C 1
H65B H 0.495872 -0.010674 0.304346 0.143 Uiso 0.819(4) 1 calc R U P C 1
C66 C 0.5147(7) -0.0509(3) 0.4010(3) 0.131(2) Uani 0.819(4) 1 d D U P C 1
H66A H 0.615075 -0.073844 0.392694 0.197 Uiso 0.819(4) 1 calc R U P C 1
H66B H 0.439757 -0.082772 0.404869 0.197 Uiso 0.819(4) 1 calc R U P C 1
H66C H 0.501435 -0.035609 0.443905 0.197 Uiso 0.819(4) 1 calc R U P C 1
C59' C 1.188(2) 0.2051(9) 0.2170(9) 0.059(3) Uani 0.181(4) 1 d D U P C 2
H59C H 1.269423 0.236069 0.207092 0.07 Uiso 0.181(4) 1 calc R U P C 2
H59D H 1.110156 0.218247 0.253283 0.07 Uiso 0.181(4) 1 calc R U P C 2
C60' C 1.248(2) 0.1352(9) 0.2412(10) 0.074(3) Uani 0.181(4) 1 d D U P C 2
H60C H 1.274496 0.129459 0.2874 0.089 Uiso 0.181(4) 1 calc R U P C 2
H60D H 1.339734 0.125523 0.209475 0.089 Uiso 0.181(4) 1 calc R U P C 2
C61' C 1.135(2) 0.0841(10) 0.2456(12) 0.075(3) Uani 0.181(4) 1 d D U P C 2
H61C H 1.169251 0.040056 0.275007 0.091 Uiso 0.181(4) 1 calc R U P C 2
H61D H 1.142761 0.076889 0.198694 0.091 Uiso 0.181(4) 1 calc R U P C 2
C62' C 0.967(2) 0.0984(10) 0.2727(12) 0.078(3) Uani 0.181(4) 1 d D U P C 2
H62C H 0.922564 0.134631 0.237513 0.094 Uiso 0.181(4) 1 calc R U P C 2
H62D H 0.956203 0.115475 0.3149 0.094 Uiso 0.181(4) 1 calc R U P C 2
C63' C 0.876(3) 0.0316(10) 0.2898(12) 0.086(3) Uani 0.181(4) 1 d D U P C 2
H63C H 0.862056 0.022475 0.246037 0.103 Uiso 0.181(4) 1 calc R U P C 2
H63D H 0.936686 -0.008159 0.313765 0.103 Uiso 0.181(4) 1 calc R U P C 2
C64' C 0.723(3) 0.0386(12) 0.3350(14) 0.098(3) Uani 0.181(4) 1 d D U P C 2
H64C H 0.676653 0.085295 0.318373 0.118 Uiso 0.181(4) 1 calc R U P C 2
H64D H 0.739554 0.034559 0.382679 0.118 Uiso 0.181(4) 1 calc R U P C 2
C65' C 0.611(3) -0.0136(12) 0.3374(13) 0.107(3) Uani 0.181(4) 1 d D U P C 2
H65C H 0.666696 -0.058596 0.337075 0.128 Uiso 0.181(4) 1 calc R U P C 2
H65D H 0.540507 -0.018684 0.381676 0.128 Uiso 0.181(4) 1 calc R U P C 2
C66' C 0.527(3) 0.0034(14) 0.2834(15) 0.134(5) Uani 0.181(4) 1 d D U P C 2
H66D H 0.517938 0.053145 0.265458 0.201 Uiso 0.181(4) 1 calc R U P C 2
H66E H 0.426492 -0.012698 0.300705 0.201 Uiso 0.181(4) 1 calc R U P C 2
H66F H 0.576526 -0.018486 0.246389 0.201 Uiso 0.181(4) 1 calc R U P C 2
C67 C 0.9900(2) 0.32789(10) 0.15668(9) 0.0296(4) Uani 1 1 d . . . . .
C68 C 1.0751(2) 0.36115(11) 0.18513(10) 0.0322(4) Uani 1 1 d . . . . .
H68 H 1.180543 0.351346 0.180037 0.039 Uiso 1 1 calc R U . . .
C69 C 1.0050(2) 0.40917(11) 0.22131(10) 0.0328(4) Uani 1 1 d . . . . .
H69 H 1.062695 0.432006 0.241439 0.039 Uiso 1 1 calc R U . . .
C70 C 0.8516(2) 0.42394(10) 0.22823(10) 0.0310(4) Uani 1 1 d . . . . .
H70 H 0.803624 0.457294 0.252321 0.037 Uiso 1 1 calc R U . . .
C71 C 0.7694(2) 0.38949(10) 0.19960(10) 0.0287(4) Uani 1 1 d . . . . .
C72 C 0.8365(2) 0.34160(10) 0.16334(10) 0.0307(4) Uani 1 1 d . . . . .
H72 H 0.778569 0.318636 0.143438 0.037 Uiso 1 1 calc R U . . .
O1 O 0.986(2) 0.8671(6) 0.5635(6) 0.135(5) Uani 0.55(2) 1 d D U P D 1
C73 C 1.0696(18) 0.9142(10) 0.4474(11) 0.127(5) Uani 0.55(2) 1 d D U P D 1
H73A H 1.08451 0.963149 0.432322 0.191 Uiso 0.55(2) 1 calc R U P D 1
H73B H 1.035771 0.899641 0.410776 0.191 Uiso 0.55(2) 1 calc R U P D 1
H73C H 1.164199 0.888211 0.457159 0.191 Uiso 0.55(2) 1 calc R U P D 1
C74 C 0.9556(18) 0.9016(13) 0.5105(9) 0.096(5) Uani 0.55(2) 1 d D U P D 1
C75 C 0.8034(14) 0.9308(8) 0.5024(10) 0.115(4) Uani 0.55(2) 1 d D U P D 1
H75A H 0.738888 0.922905 0.547617 0.172 Uiso 0.55(2) 1 calc R U P D 1
H75B H 0.765053 0.908895 0.472103 0.172 Uiso 0.55(2) 1 calc R U P D 1
H75C H 0.804209 0.980071 0.481947 0.172 Uiso 0.55(2) 1 calc R U P D 1
O1' O 1.094(3) 0.8773(5) 0.5329(10) 0.144(6) Uani 0.45(2) 1 d D U P D 2
C73' C 1.055(2) 0.9395(9) 0.4248(6) 0.097(4) Uani 0.45(2) 1 d D U P D 2
H73D H 1.16016 0.948845 0.41864 0.146 Uiso 0.45(2) 1 calc R U P D 2
H73E H 0.994055 0.982589 0.411654 0.146 Uiso 0.45(2) 1 calc R U P D 2
H73F H 1.045612 0.909178 0.395524 0.146 Uiso 0.45(2) 1 calc R U P D 2
C74' C 1.004(2) 0.9062(13) 0.4977(8) 0.072(4) Uani 0.45(2) 1 d D U P D 2
C75' C 0.842(2) 0.9150(11) 0.5219(13) 0.131(7) Uani 0.45(2) 1 d D U P D 2
H75D H 0.791965 0.880962 0.509674 0.197 Uiso 0.45(2) 1 calc R U P D 2
H75E H 0.803188 0.961064 0.499981 0.197 Uiso 0.45(2) 1 calc R U P D 2
H75F H 0.823388 0.908843 0.572087 0.197 Uiso 0.45(2) 1 calc R U P D 2
N1 N -0.0063(2) 0.60941(9) 0.49197(9) 0.0375(4) Uani 1 1 d . . . . .
N2 N -0.1210(2) 0.78883(10) 0.43572(10) 0.0420(5) Uani 1 1 d . . . . .
N3 N -0.1505(2) 0.82225(10) 0.37003(10) 0.0454(5) Uani 1 1 d . . . . .
N4 N -0.05728(18) 0.71716(8) 0.36861(8) 0.0298(4) Uani 1 1 d . . . . .
N5 N 0.3493(2) 0.70411(11) 0.18585(11) 0.0496(5) Uani 1 1 d . . . . .
N6 N 0.63182(19) 0.57937(11) 0.25809(10) 0.0444(5) Uani 1 1 d . . . . .
N7 N 0.60622(19) 0.52584(11) 0.31582(10) 0.0448(5) Uani 1 1 d . . . . .
N8 N 0.38950(17) 0.57982(9) 0.29545(8) 0.0300(4) Uani 1 1 d . . . . .
N9 N 0.6489(2) 0.28459(10) 0.32004(11) 0.0487(5) Uani 1 1 d . . . . .
N10 N 0.3672(2) 0.40605(11) 0.24264(11) 0.0463(5) Uani 1 1 d . . . . .
N11 N 0.3939(2) 0.45955(11) 0.18492(11) 0.0469(5) Uani 1 1 d . . . . .
N12 N 0.61011(17) 0.40492(9) 0.20654(9) 0.0318(4) Uani 1 1 d . . . . .
N13 N 0.9983(2) 0.39274(9) 0.00510(9) 0.0383(4) Uani 1 1 d . . . . .
N14 N 1.1292(2) 0.21448(10) 0.04456(10) 0.0455(5) Uani 1 1 d . . . . .
N15 N 1.1662(3) 0.17561(11) 0.10698(11) 0.0529(6) Uani 1 1 d . . . . .
N16 N 1.05988(19) 0.27566(9) 0.12163(9) 0.0344(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.338(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.95 . ?
C2 C3 1.372(4) . ?
C2 H2 0.95 . ?
C3 C4 1.385(3) . ?
C3 H3 0.95 . ?
C4 C5 1.391(3) . ?
C4 H4 0.95 . ?
C5 N1 1.344(3) . ?
C5 C6 1.471(3) . ?
C6 N2 1.312(3) . ?
C6 N4 1.373(2) . ?
C7 N3 1.310(3) . ?
C7 N4 1.374(2) . ?
C7 C8 1.499(3) . ?
C8 C9 1.516(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.526(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.507(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.517(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.515(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.506(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N5 1.335(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.95 . ?
C17 C18 1.370(4) . ?
C17 H17 0.95 . ?
C18 C19 1.376(4) . ?
C18 H18 0.95 . ?
C19 C20 1.397(3) . ?
C19 H19 0.95 . ?
C20 N5 1.329(3) . ?
C20 C21 1.472(3) . ?
C21 N6 1.314(3) . ?
C21 N8 1.376(3) . ?
C22 N7 1.317(3) . ?
C22 N8 1.366(3) . ?
C22 C23 1.489(5) . ?
C22 C23' 1.493(16) . ?
C23 C24 1.523(5) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.501(4) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.549(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.487(6) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.543(6) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C23' C24' 1.520(16) . ?
C23' H23C 0.99 . ?
C23' H23D 0.99 . ?
C24' C25' 1.522(16) . ?
C24' H24C 0.99 . ?
C24' H24D 0.99 . ?
C25' C26' 1.555(14) . ?
C25' H25C 0.99 . ?
C25' H25D 0.99 . ?
C26' C27' 1.500(14) . ?
C26' H26C 0.99 . ?
C26' H26D 0.99 . ?
C27' C28' 1.528(14) . ?
C27' H27C 0.99 . ?
C27' H27D 0.99 . ?
C28' C29' 1.478(16) . ?
C28' H28C 0.99 . ?
C28' H28D 0.99 . ?
C29' C30' 1.653(16) . ?
C29' H29C 0.99 . ?
C29' H29D 0.99 . ?
C30' H30D 0.98 . ?
C30' H30E 0.98 . ?
C30' H30F 0.98 . ?
C31 C36 1.376(3) . ?
C31 C32 1.379(3) . ?
C31 N8 1.440(2) . ?
C32 C33 1.391(3) . ?
C32 H32 0.95 . ?
C33 C34 1.380(3) . ?
C33 H33 0.95 . ?
C34 C35 1.385(3) . ?
C34 H34 0.95 . ?
C35 C36 1.383(3) . ?
C35 N4 1.437(2) . ?
C36 H36 0.95 . ?
C37 N9 1.339(3) . ?
C37 C38 1.394(4) . ?
C37 H37 0.95 . ?
C38 C39 1.362(5) . ?
C38 H38 0.95 . ?
C39 C40 1.365(4) . ?
C39 H39 0.95 . ?
C40 C41 1.385(3) . ?
C40 H40 0.95 . ?
C41 N9 1.333(3) . ?
C41 C42 1.468(3) . ?
C42 N10 1.314(3) . ?
C42 N12 1.377(3) . ?
C43 N11 1.315(3) . ?
C43 N12 1.373(3) . ?
C43 C44 1.489(6) . ?
C43 C44' 1.498(15) . ?
C44 C45 1.528(7) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.520(6) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.526(4) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.501(5) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.492(5) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.431(7) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.436(9) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C44' C45' 1.531(15) . ?
C44' H44C 0.99 . ?
C44' H44D 0.99 . ?
C45' C46' 1.519(15) . ?
C45' H45C 0.99 . ?
C45' H45D 0.99 . ?
C46' C47' 1.540(13) . ?
C46' H46C 0.99 . ?
C46' H46D 0.99 . ?
C47' C48' 1.481(13) . ?
C47' H47C 0.99 . ?
C47' H47D 0.99 . ?
C48' C49' 1.483(13) . ?
C48' H48C 0.99 . ?
C48' H48D 0.99 . ?
C49' C50' 1.482(15) . ?
C49' H49C 0.99 . ?
C49' H49D 0.99 . ?
C50' C51' 1.508(18) . ?
C50' H50C 0.99 . ?
C50' H50D 0.99 . ?
C51' H51D 0.98 . ?
C51' H51E 0.98 . ?
C51' H51F 0.98 . ?
C52 N13 1.338(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.95 . ?
C53 C54 1.370(4) . ?
C53 H53 0.95 . ?
C54 C55 1.373(3) . ?
C54 H54 0.95 . ?
C55 C56 1.396(3) . ?
C55 H55 0.95 . ?
C56 N13 1.341(3) . ?
C56 C57 1.468(3) . ?
C57 N14 1.312(3) . ?
C57 N16 1.373(3) . ?
C58 N15 1.312(3) . ?
C58 N16 1.382(3) . ?
C58 C59' 1.503(14) . ?
C58 C59 1.506(4) . ?
C59 C60 1.502(5) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.561(6) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.522(6) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.535(7) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.535(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.542(8) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.395(7) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C59' C60' 1.447(14) . ?
C59' H59C 0.99 . ?
C59' H59D 0.99 . ?
C60' C61' 1.526(17) . ?
C60' H60C 0.99 . ?
C60' H60D 0.99 . ?
C61' C62' 1.547(18) . ?
C61' H61C 0.99 . ?
C61' H61D 0.99 . ?
C62' C63' 1.603(17) . ?
C62' H62C 0.99 . ?
C62' H62D 0.99 . ?
C63' C64' 1.530(18) . ?
C63' H63C 0.99 . ?
C63' H63D 0.99 . ?
C64' C65' 1.556(18) . ?
C64' H64C 0.99 . ?
C64' H64D 0.99 . ?
C65' C66' 1.405(16) . ?
C65' H65C 0.99 . ?
C65' H65D 0.99 . ?
C66' H66D 0.98 . ?
C66' H66E 0.98 . ?
C66' H66F 0.98 . ?
C67 C68 1.379(3) . ?
C67 C72 1.382(3) . ?
C67 N16 1.442(2) . ?
C68 C69 1.389(3) . ?
C68 H68 0.95 . ?
C69 C70 1.384(3) . ?
C69 H69 0.95 . ?
C70 C71 1.379(3) . ?
C70 H70 0.95 . ?
C71 C72 1.381(3) . ?
C71 N12 1.437(2) . ?
C72 H72 0.95 . ?
O1 C74 1.186(11) . ?
C73 C74 1.480(12) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 C75 1.463(12) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
O1' C74' 1.193(11) . ?
C73' C74' 1.475(12) . ?
C73' H73D 0.98 . ?
C73' H73E 0.98 . ?
C73' H73F 0.98 . ?
C74' C75' 1.468(14) . ?
C75' H75D 0.98 . ?
C75' H75E 0.98 . ?
C75' H75F 0.98 . ?
N2 N3 1.394(3) . ?
N6 N7 1.385(3) . ?
N10 N11 1.385(3) . ?
N14 N15 1.389(3) . ?

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 C1 C2 123.6(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 H4 121 . . ?
C5 C4 H4 121 . . ?
N1 C5 C4 123.58(19) . . ?
N1 C5 C6 117.55(18) . . ?
C4 C5 C6 118.86(19) . . ?
N2 C6 N4 109.56(17) . . ?
N2 C6 C5 124.66(18) . . ?
N4 C6 C5 125.73(18) . . ?
N3 C7 N4 109.96(18) . . ?
N3 C7 C8 127.29(19) . . ?
N4 C7 C8 122.75(19) . . ?
C7 C8 C9 115.3(2) . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C10 110.4(2) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 115.9(2) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 C12 113.0(2) . . ?
C10 C11 H11A 109 . . ?
C12 C11 H11A 109 . . ?
C10 C11 H11B 109 . . ?
C12 C11 H11B 109 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 114.2(2) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 114.0(3) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 113.5(3) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 124.0(3) . . ?
N5 C16 H16 118 . . ?
C17 C16 H16 118 . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N5 C20 C19 122.2(2) . . ?
N5 C20 C21 118.51(19) . . ?
C19 C20 C21 119.3(2) . . ?
N6 C21 N8 109.72(19) . . ?
N6 C21 C20 122.9(2) . . ?
N8 C21 C20 127.30(18) . . ?
N7 C22 N8 109.82(19) . . ?
N7 C22 C23 125.9(3) . . ?
N8 C22 C23 124.3(3) . . ?
N7 C22 C23' 124.2(13) . . ?
N8 C22 C23' 125.3(13) . . ?
C22 C23 C24 109.9(5) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 113.0(4) . . ?
C25 C24 H24A 109 . . ?
C23 C24 H24A 109 . . ?
C25 C24 H24B 109 . . ?
C23 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.4(3) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108 . . ?
C27 C26 C25 115.4(3) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 112.8(4) . . ?
C29 C28 H28A 109 . . ?
C27 C28 H28A 109 . . ?
C29 C28 H28B 109 . . ?
C27 C28 H28B 109 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 112.2(4) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23' C24' 122(2) . . ?
C22 C23' H23C 106.7 . . ?
C24' C23' H23C 106.7 . . ?
C22 C23' H23D 106.7 . . ?
C24' C23' H23D 106.7 . . ?
H23C C23' H23D 106.6 . . ?
C23' C24' C25' 115.6(16) . . ?
C23' C24' H24C 108.4 . . ?
C25' C24' H24C 108.4 . . ?
C23' C24' H24D 108.4 . . ?
C25' C24' H24D 108.4 . . ?
H24C C24' H24D 107.5 . . ?
C24' C25' C26' 114.0(14) . . ?
C24' C25' H25C 108.7 . . ?
C26' C25' H25C 108.7 . . ?
C24' C25' H25D 108.7 . . ?
C26' C25' H25D 108.7 . . ?
H25C C25' H25D 107.6 . . ?
C27' C26' C25' 113.7(11) . . ?
C27' C26' H26C 108.8 . . ?
C25' C26' H26C 108.8 . . ?
C27' C26' H26D 108.8 . . ?
C25' C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
C26' C27' C28' 115.2(12) . . ?
C26' C27' H27C 108.5 . . ?
C28' C27' H27C 108.5 . . ?
C26' C27' H27D 108.5 . . ?
C28' C27' H27D 108.5 . . ?
H27C C27' H27D 107.5 . . ?
C29' C28' C27' 105.1(14) . . ?
C29' C28' H28C 110.7 . . ?
C27' C28' H28C 110.7 . . ?
C29' C28' H28D 110.7 . . ?
C27' C28' H28D 110.7 . . ?
H28C C28' H28D 108.8 . . ?
C28' C29' C30' 103.4(14) . . ?
C28' C29' H29C 111.1 . . ?
C30' C29' H29C 111.1 . . ?
C28' C29' H29D 111.1 . . ?
C30' C29' H29D 111.1 . . ?
H29C C29' H29D 109 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 121.84(17) . . ?
C36 C31 N8 118.99(17) . . ?
C32 C31 N8 119.17(17) . . ?
C31 C32 C33 118.54(18) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 120.78(18) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.16(17) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 121.01(17) . . ?
C36 C35 N4 118.89(17) . . ?
C34 C35 N4 119.98(16) . . ?
C31 C36 C35 118.65(18) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N9 C37 C38 122.8(3) . . ?
N9 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C39 C38 C37 118.3(3) . . ?
C39 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N9 C41 C40 122.2(2) . . ?
N9 C41 C42 118.33(19) . . ?
C40 C41 C42 119.5(2) . . ?
N10 C42 N12 109.67(19) . . ?
N10 C42 C41 123.2(2) . . ?
N12 C42 C41 127.17(18) . . ?
N11 C43 N12 110.0(2) . . ?
N11 C43 C44 125.7(4) . . ?
N12 C43 C44 124.3(4) . . ?
N11 C43 C44' 126.5(12) . . ?
N12 C43 C44' 123.2(11) . . ?
C43 C44 C45 111.1(6) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108 . . ?
C46 C45 C44 112.9(5) . . ?
C46 C45 H45A 109 . . ?
C44 C45 H45A 109 . . ?
C46 C45 H45B 109 . . ?
C44 C45 H45B 109 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 112.9(4) . . ?
C45 C46 H46A 109 . . ?
C47 C46 H46A 109 . . ?
C45 C46 H46B 109 . . ?
C47 C46 H46B 109 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 113.3(3) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 118.6(3) . . ?
C49 C48 H48A 107.7 . . ?
C47 C48 H48A 107.7 . . ?
C49 C48 H48B 107.7 . . ?
C47 C48 H48B 107.7 . . ?
H48A C48 H48B 107.1 . . ?
C50 C49 C48 118.3(5) . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C48 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 C51 122.1(8) . . ?
C49 C50 H50A 106.8 . . ?
C51 C50 H50A 106.8 . . ?
C49 C50 H50B 106.8 . . ?
C51 C50 H50B 106.8 . . ?
H50A C50 H50B 106.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C44' C45' 114.4(17) . . ?
C43 C44' H44C 108.7 . . ?
C45' C44' H44C 108.7 . . ?
C43 C44' H44D 108.7 . . ?
C45' C44' H44D 108.7 . . ?
H44C C44' H44D 107.6 . . ?
C46' C45' C44' 114.8(16) . . ?
C46' C45' H45C 108.6 . . ?
C44' C45' H45C 108.6 . . ?
C46' C45' H45D 108.6 . . ?
C44' C45' H45D 108.6 . . ?
H45C C45' H45D 107.6 . . ?
C45' C46' C47' 113.8(13) . . ?
C45' C46' H46C 108.8 . . ?
C47' C46' H46C 108.8 . . ?
C45' C46' H46D 108.8 . . ?
C47' C46' H46D 108.8 . . ?
H46C C46' H46D 107.7 . . ?
C48' C47' C46' 114.3(11) . . ?
C48' C47' H47C 108.7 . . ?
C46' C47' H47C 108.7 . . ?
C48' C47' H47D 108.7 . . ?
C46' C47' H47D 108.7 . . ?
H47C C47' H47D 107.6 . . ?
C47' C48' C49' 115.8(11) . . ?
C47' C48' H48C 108.3 . . ?
C49' C48' H48C 108.3 . . ?
C47' C48' H48D 108.3 . . ?
C49' C48' H48D 108.3 . . ?
H48C C48' H48D 107.4 . . ?
C50' C49' C48' 122.7(12) . . ?
C50' C49' H49C 106.6 . . ?
C48' C49' H49C 106.6 . . ?
C50' C49' H49D 106.6 . . ?
C48' C49' H49D 106.6 . . ?
H49C C49' H49D 106.6 . . ?
C49' C50' C51' 105.5(17) . . ?
C49' C50' H50C 110.6 . . ?
C51' C50' H50C 110.6 . . ?
C49' C50' H50D 110.6 . . ?
C51' C50' H50D 110.6 . . ?
H50C C50' H50D 108.8 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
N13 C52 C53 123.5(2) . . ?
N13 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
C54 C53 C52 118.7(2) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 118.6(2) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N13 C56 C55 123.0(2) . . ?
N13 C56 C57 118.40(18) . . ?
C55 C56 C57 118.6(2) . . ?
N14 C57 N16 109.61(18) . . ?
N14 C57 C56 123.71(19) . . ?
N16 C57 C56 126.67(18) . . ?
N15 C58 N16 109.7(2) . . ?
N15 C58 C59' 125.8(8) . . ?
N16 C58 C59' 119.3(7) . . ?
N15 C58 C59 126.0(2) . . ?
N16 C58 C59 124.2(2) . . ?
C60 C59 C58 115.2(3) . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C58 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 116.0(3) . . ?
C59 C60 H60A 108.3 . . ?
C61 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C61 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C62 C61 C60 114.2(4) . . ?
C62 C61 H61A 108.7 . . ?
C60 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C60 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 C63 112.6(4) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 111.9(4) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 119.4(5) . . ?
C63 C64 H64A 107.5 . . ?
C65 C64 H64A 107.5 . . ?
C63 C64 H64B 107.5 . . ?
C65 C64 H64B 107.5 . . ?
H64A C64 H64B 107 . . ?
C66 C65 C64 113.2(5) . . ?
C66 C65 H65A 108.9 . . ?
C64 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60' C59' C58 110.4(13) . . ?
C60' C59' H59C 109.6 . . ?
C58 C59' H59C 109.6 . . ?
C60' C59' H59D 109.6 . . ?
C58 C59' H59D 109.6 . . ?
H59C C59' H59D 108.1 . . ?
C59' C60' C61' 111.8(15) . . ?
C59' C60' H60C 109.3 . . ?
C61' C60' H60C 109.2 . . ?
C59' C60' H60D 109.3 . . ?
C61' C60' H60D 109.3 . . ?
H60C C60' H60D 107.9 . . ?
C60' C61' C62' 121.2(16) . . ?
C60' C61' H61C 107 . . ?
C62' C61' H61C 107 . . ?
C60' C61' H61D 107 . . ?
C62' C61' H61D 107 . . ?
H61C C61' H61D 106.8 . . ?
C61' C62' C63' 112.6(15) . . ?
C61' C62' H62C 109.1 . . ?
C63' C62' H62C 109.1 . . ?
C61' C62' H62D 109.1 . . ?
C63' C62' H62D 109.1 . . ?
H62C C62' H62D 107.8 . . ?
C64' C63' C62' 113.2(15) . . ?
C64' C63' H63C 108.9 . . ?
C62' C63' H63C 108.9 . . ?
C64' C63' H63D 108.9 . . ?
C62' C63' H63D 108.9 . . ?
H63C C63' H63D 107.8 . . ?
C63' C64' C65' 116.6(18) . . ?
C63' C64' H64C 108.1 . . ?
C65' C64' H64C 108.1 . . ?
C63' C64' H64D 108.1 . . ?
C65' C64' H64D 108.1 . . ?
H64C C64' H64D 107.3 . . ?
C66' C65' C64' 116(2) . . ?
C66' C65' H65C 108.4 . . ?
C64' C65' H65C 108.4 . . ?
C66' C65' H65D 108.4 . . ?
C64' C65' H65D 108.4 . . ?
H65C C65' H65D 107.4 . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C68 C67 C72 121.24(18) . . ?
C68 C67 N16 120.05(17) . . ?
C72 C67 N16 118.66(18) . . ?
C67 C68 C69 119.24(17) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 120.43(19) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C71 C70 C69 118.94(18) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 121.72(17) . . ?
C70 C71 N12 119.02(17) . . ?
C72 C71 N12 119.24(17) . . ?
C71 C72 C67 118.42(18) . . ?
C71 C72 H72 120.8 . . ?
C67 C72 H72 120.8 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C75 122.7(13) . . ?
O1 C74 C73 121.1(13) . . ?
C75 C74 C73 116.1(12) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74' C73' H73D 109.5 . . ?
C74' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C74' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
O1' C74' C75' 125.1(14) . . ?
O1' C74' C73' 119.0(13) . . ?
C75' C74' C73' 115.7(13) . . ?
C74' C75' H75D 109.5 . . ?
C74' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C74' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C1 N1 C5 116.79(18) . . ?
C6 N2 N3 107.80(17) . . ?
C7 N3 N2 107.32(17) . . ?
C6 N4 C7 105.34(16) . . ?
C6 N4 C35 129.37(16) . . ?
C7 N4 C35 124.68(16) . . ?
C20 N5 C16 117.4(2) . . ?
C21 N6 N7 107.56(18) . . ?
C22 N7 N6 107.61(17) . . ?
C22 N8 C21 105.28(16) . . ?
C22 N8 C31 124.73(17) . . ?
C21 N8 C31 129.95(16) . . ?
C41 N9 C37 117.8(2) . . ?
C42 N10 N11 107.84(18) . . ?
C43 N11 N10 107.45(17) . . ?
C43 N12 C42 105.03(16) . . ?
C43 N12 C71 124.71(17) . . ?
C42 N12 C71 130.23(17) . . ?
C52 N13 C56 116.90(18) . . ?
C57 N14 N15 108.02(18) . . ?
C58 N15 N14 107.49(18) . . ?
C57 N16 C58 105.21(17) . . ?
C57 N16 C67 129.02(16) . . ?
C58 N16 C67 125.45(17) . . ?

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
N1 C1 C2 C3 1.4(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 N1 1.3(3) . . . . ?
C3 C4 C5 C6 -177.3(2) . . . . ?
N1 C5 C6 N2 156.6(2) . . . . ?
C4 C5 C6 N2 -24.7(3) . . . . ?
N1 C5 C6 N4 -26.1(3) . . . . ?
C4 C5 C6 N4 152.7(2) . . . . ?
N3 C7 C8 C9 14.1(4) . . . . ?
N4 C7 C8 C9 -165.5(2) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C8 C9 C10 C11 177.0(2) . . . . ?
C9 C10 C11 C12 -178.8(3) . . . . ?
C10 C11 C12 C13 -175.2(3) . . . . ?
C11 C12 C13 C14 177.1(3) . . . . ?
C12 C13 C14 C15 68.0(4) . . . . ?
N5 C16 C17 C18 2.1(5) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 N5 2.1(4) . . . . ?
C18 C19 C20 C21 -177.0(2) . . . . ?
N5 C20 C21 N6 -176.0(2) . . . . ?
C19 C20 C21 N6 3.1(3) . . . . ?
N5 C20 C21 N8 0.4(3) . . . . ?
C19 C20 C21 N8 179.5(2) . . . . ?
N7 C22 C23 C24 6.0(13) . . . . ?
N8 C22 C23 C24 -173.8(6) . . . . ?
C22 C23 C24 C25 176.1(8) . . . . ?
C23 C24 C25 C26 173.3(8) . . . . ?
C24 C25 C26 C27 177.8(5) . . . . ?
C25 C26 C27 C28 170.0(3) . . . . ?
C26 C27 C28 C29 168.3(4) . . . . ?
C27 C28 C29 C30 -174.0(4) . . . . ?
N7 C22 C23' C24' -6(7) . . . . ?
N8 C22 C23' C24' -176(3) . . . . ?
C22 C23' C24' C25' 171(4) . . . . ?
C23' C24' C25' C26' -175(3) . . . . ?
C24' C25' C26' C27' -75(3) . . . . ?
C25' C26' C27' C28' 173.4(14) . . . . ?
C26' C27' C28' C29' 60(2) . . . . ?
C27' C28' C29' C30' 174.5(16) . . . . ?
C36 C31 C32 C33 1.2(3) . . . . ?
N8 C31 C32 C33 -178.98(16) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C33 C34 C35 N4 175.27(17) . . . . ?
C32 C31 C36 C35 -0.9(3) . . . . ?
N8 C31 C36 C35 179.25(16) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
N4 C35 C36 C31 -175.35(16) . . . . ?
N9 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C38 C39 C40 C41 0.2(5) . . . . ?
C39 C40 C41 N9 -1.1(4) . . . . ?
C39 C40 C41 C42 -179.3(3) . . . . ?
N9 C41 C42 N10 178.5(2) . . . . ?
C40 C41 C42 N10 -3.2(4) . . . . ?
N9 C41 C42 N12 -1.0(3) . . . . ?
C40 C41 C42 N12 177.3(2) . . . . ?
N11 C43 C44 C45 2.0(16) . . . . ?
N12 C43 C44 C45 179.2(9) . . . . ?
C43 C44 C45 C46 176.6(9) . . . . ?
C44 C45 C46 C47 -179.6(11) . . . . ?
C45 C46 C47 C48 174.3(8) . . . . ?
C46 C47 C48 C49 179.2(4) . . . . ?
C47 C48 C49 C50 45.5(7) . . . . ?
C48 C49 C50 C51 157.4(9) . . . . ?
N11 C43 C44' C45' -18(5) . . . . ?
N12 C43 C44' C45' 169(3) . . . . ?
C43 C44' C45' C46' -161(3) . . . . ?
C44' C45' C46' C47' -175(4) . . . . ?
C45' C46' C47' C48' 79(3) . . . . ?
C46' C47' C48' C49' 178.9(12) . . . . ?
C47' C48' C49' C50' -174.2(16) . . . . ?
C48' C49' C50' C51' -168(2) . . . . ?
N13 C52 C53 C54 -1.3(4) . . . . ?
C52 C53 C54 C55 0.8(4) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C54 C55 C56 N13 -1.0(3) . . . . ?
C54 C55 C56 C57 179.1(2) . . . . ?
N13 C56 C57 N14 -154.2(2) . . . . ?
C55 C56 C57 N14 25.7(3) . . . . ?
N13 C56 C57 N16 26.9(3) . . . . ?
C55 C56 C57 N16 -153.2(2) . . . . ?
N15 C58 C59 C60 -12.3(5) . . . . ?
N16 C58 C59 C60 164.4(3) . . . . ?
C58 C59 C60 C61 -66.0(5) . . . . ?
C59 C60 C61 C62 -57.4(5) . . . . ?
C60 C61 C62 C63 -173.8(4) . . . . ?
C61 C62 C63 C64 -172.4(4) . . . . ?
C62 C63 C64 C65 -173.6(5) . . . . ?
C63 C64 C65 C66 70.8(8) . . . . ?
N15 C58 C59' C60' -29(2) . . . . ?
N16 C58 C59' C60' 179.6(12) . . . . ?
C58 C59' C60' C61' -50(2) . . . . ?
C59' C60' C61' C62' -40(3) . . . . ?
C60' C61' C62' C63' -166.3(19) . . . . ?
C61' C62' C63' C64' 164(2) . . . . ?
C62' C63' C64' C65' 163(2) . . . . ?
C63' C64' C65' C66' -84(3) . . . . ?
C72 C67 C68 C69 0.2(3) . . . . ?
N16 C67 C68 C69 -177.18(18) . . . . ?
C67 C68 C69 C70 -0.6(3) . . . . ?
C68 C69 C70 C71 1.0(3) . . . . ?
C69 C70 C71 C72 -1.1(3) . . . . ?
C69 C70 C71 N12 -179.80(18) . . . . ?
C70 C71 C72 C67 0.7(3) . . . . ?
N12 C71 C72 C67 179.42(17) . . . . ?
C68 C67 C72 C71 -0.3(3) . . . . ?
N16 C67 C72 C71 177.15(17) . . . . ?
C2 C1 N1 C5 -0.4(3) . . . . ?
C4 C5 N1 C1 -1.0(3) . . . . ?
C6 C5 N1 C1 177.62(18) . . . . ?
N4 C6 N2 N3 -1.0(2) . . . . ?
C5 C6 N2 N3 176.72(19) . . . . ?
N4 C7 N3 N2 0.7(3) . . . . ?
C8 C7 N3 N2 -179.0(2) . . . . ?
C6 N2 N3 C7 0.2(3) . . . . ?
N2 C6 N4 C7 1.4(2) . . . . ?
C5 C6 N4 C7 -176.3(2) . . . . ?
N2 C6 N4 C35 172.61(19) . . . . ?
C5 C6 N4 C35 -5.1(3) . . . . ?
N3 C7 N4 C6 -1.3(2) . . . . ?
C8 C7 N4 C6 178.4(2) . . . . ?
N3 C7 N4 C35 -173.02(19) . . . . ?
C8 C7 N4 C35 6.7(3) . . . . ?
C36 C35 N4 C6 -63.9(3) . . . . ?
C34 C35 N4 C6 120.0(2) . . . . ?
C36 C35 N4 C7 105.8(2) . . . . ?
C34 C35 N4 C7 -70.3(3) . . . . ?
C19 C20 N5 C16 -2.4(4) . . . . ?
C21 C20 N5 C16 176.8(2) . . . . ?
C17 C16 N5 C20 0.3(4) . . . . ?
N8 C21 N6 N7 0.0(2) . . . . ?
C20 C21 N6 N7 176.93(19) . . . . ?
N8 C22 N7 N6 0.2(2) . . . . ?
C23 C22 N7 N6 -179.6(8) . . . . ?
C23' C22 N7 N6 -171(3) . . . . ?
C21 N6 N7 C22 -0.1(2) . . . . ?
N7 C22 N8 C21 -0.2(2) . . . . ?
C23 C22 N8 C21 179.6(8) . . . . ?
C23' C22 N8 C21 171(3) . . . . ?
N7 C22 N8 C31 177.67(18) . . . . ?
C23 C22 N8 C31 -2.5(8) . . . . ?
C23' C22 N8 C31 -12(3) . . . . ?
N6 C21 N8 C22 0.1(2) . . . . ?
C20 C21 N8 C22 -176.7(2) . . . . ?
N6 C21 N8 C31 -177.58(19) . . . . ?
C20 C21 N8 C31 5.6(3) . . . . ?
C36 C31 N8 C22 99.9(2) . . . . ?
C32 C31 N8 C22 -79.9(2) . . . . ?
C36 C31 N8 C21 -82.8(3) . . . . ?
C32 C31 N8 C21 97.4(2) . . . . ?
C40 C41 N9 C37 1.0(4) . . . . ?
C42 C41 N9 C37 179.2(2) . . . . ?
C38 C37 N9 C41 0.0(4) . . . . ?
N12 C42 N10 N11 -0.4(2) . . . . ?
C41 C42 N10 N11 -180.0(2) . . . . ?
N12 C43 N11 N10 0.0(3) . . . . ?
C44 C43 N11 N10 177.5(8) . . . . ?
C44' C43 N11 N10 -173(2) . . . . ?
C42 N10 N11 C43 0.2(3) . . . . ?
N11 C43 N12 C42 -0.2(2) . . . . ?
C44 C43 N12 C42 -177.8(7) . . . . ?
C44' C43 N12 C42 173(2) . . . . ?
N11 C43 N12 C71 -178.44(19) . . . . ?
C44 C43 N12 C71 4.0(8) . . . . ?
C44' C43 N12 C71 -5(2) . . . . ?
N10 C42 N12 C43 0.4(2) . . . . ?
C41 C42 N12 C43 180.0(2) . . . . ?
N10 C42 N12 C71 178.44(19) . . . . ?
C41 C42 N12 C71 -2.0(4) . . . . ?
C70 C71 N12 C43 83.8(2) . . . . ?
C72 C71 N12 C43 -94.9(2) . . . . ?
C70 C71 N12 C42 -93.9(3) . . . . ?
C72 C71 N12 C42 87.4(3) . . . . ?
C53 C52 N13 C56 0.6(3) . . . . ?
C55 C56 N13 C52 0.6(3) . . . . ?
C57 C56 N13 C52 -179.55(19) . . . . ?
N16 C57 N14 N15 0.7(3) . . . . ?
C56 C57 N14 N15 -178.3(2) . . . . ?
N16 C58 N15 N14 -0.8(3) . . . . ?
C59' C58 N15 N14 -154.8(11) . . . . ?
C59 C58 N15 N14 176.3(3) . . . . ?
C57 N14 N15 C58 0.0(3) . . . . ?
N14 C57 N16 C58 -1.2(2) . . . . ?
C56 C57 N16 C58 177.9(2) . . . . ?
N14 C57 N16 C67 -174.8(2) . . . . ?
C56 C57 N16 C67 4.2(4) . . . . ?
N15 C58 N16 C57 1.2(3) . . . . ?
C59' C58 N16 C57 157.1(10) . . . . ?
C59 C58 N16 C57 -176.0(3) . . . . ?
N15 C58 N16 C67 175.1(2) . . . . ?
C59' C58 N16 C67 -28.9(11) . . . . ?
C59 C58 N16 C67 -2.0(4) . . . . ?
C68 C67 N16 C57 -119.6(2) . . . . ?
C72 C67 N16 C57 63.0(3) . . . . ?
C68 C67 N16 C58 68.0(3) . . . . ?
C72 C67 N16 C58 -109.5(2) . . . . ?


