# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_nan16
_database_code_depnum_ccdc_archive 'CCDC 898415'
_audit_update_record             
;
2012-08-27 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
#TrackingRef 'NAN16.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39 Cl N5 O5 Pt Re'
_chemical_formula_weight         1146.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   43.4528(12)
_cell_length_b                   11.8801(3)
_cell_length_c                   8.1619(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4213.37(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2007
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      20.38

_exptl_crystal_description       thin
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    6.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20645
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         26.50
_reflns_number_total             8183
_reflns_number_gt                4995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         8183
_refine_ls_number_parameters     492
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.58417(2) 0.56584(8) 1.42745(9) 0.0481(3) Uani 1 1 d D . .
Re1 Re 0.722138(17) 1.07420(7) 2.69189(8) 0.0361(2) Uani 1 1 d . . .
Cl1 Cl 0.66752(13) 1.0762(5) 2.7686(6) 0.0462(13) Uani 1 1 d . . .
O1 O 0.7398(4) 0.9536(12) 3.0106(17) 0.046(4) Uani 1 1 d . . .
O2 O 0.7332(4) 1.3064(16) 2.8523(19) 0.066(5) Uani 1 1 d . . .
O3 O 0.7891(4) 1.0605(15) 2.5941(18) 0.056(4) Uani 1 1 d . . .
O4 O 0.5531(3) 0.6341(12) 1.2737(16) 0.055(4) Uani 1 1 d D . .
O5 O 0.5853(3) 0.4144(12) 1.3032(17) 0.051(4) Uani 1 1 d . . .
N1 N 0.7088(4) 0.9280(15) 2.5522(18) 0.039(4) Uani 1 1 d . . .
N2 N 0.7043(4) 1.1390(14) 2.4563(17) 0.036(4) Uani 1 1 d . . .
N3 N 0.6799(4) 0.8541(14) 2.3529(16) 0.034(4) Uani 1 1 d . . .
N4 N 0.6142(3) 0.5093(16) 1.5957(19) 0.038(4) Uani 1 1 d . . .
N5 N 0.6049(5) 0.7775(17) 1.800(2) 0.053(5) Uani 1 1 d . . .
C1 C 0.7336(5) 1.0019(18) 2.893(3) 0.042(6) Uani 1 1 d . . .
C2 C 0.7290(5) 1.215(2) 2.793(2) 0.043(6) Uani 1 1 d . . .
C3 C 0.7650(5) 1.069(2) 2.619(2) 0.042(5) Uani 1 1 d . . .
C4 C 0.7069(3) 0.8140(8) 2.5763(15) 0.026(4) Uiso 1 1 d G . .
C5 C 0.7203(3) 0.7413(11) 2.6890(15) 0.070(6) Uiso 1 1 d G . .
H5A H 0.7332 0.7702 2.7731 0.085 Uiso 1 1 calc R . .
C6 C 0.7148(3) 0.6262(10) 2.6788(17) 0.050(5) Uani 1 1 d G . .
H6A H 0.7240 0.5765 2.7559 0.060 Uiso 1 1 calc R . .
C7 C 0.6960(3) 0.5838(8) 2.5558(18) 0.061(7) Uani 1 1 d G . .
H7A H 0.6922 0.5052 2.5489 0.073 Uiso 1 1 calc R . .
C8 C 0.6826(3) 0.6565(11) 2.4431(15) 0.042(5) Uani 1 1 d G . .
H8A H 0.6697 0.6276 2.3590 0.051 Uiso 1 1 calc R . .
C9 C 0.6880(3) 0.7716(10) 2.4533(13) 0.038(5) Uani 1 1 d G . .
C10 C 0.6924(4) 0.9502(13) 2.421(2) 0.023(4) Uani 1 1 d . . .
C11 C 0.6899(5) 1.0690(16) 2.357(2) 0.035(5) Uani 1 1 d . . .
C12 C 0.6785(4) 1.1038(17) 2.210(3) 0.036(5) Uani 1 1 d . . .
H12A H 0.6695 1.0500 2.1384 0.043 Uiso 1 1 calc R . .
C13 C 0.6797(5) 1.2137(19) 2.162(2) 0.045(5) Uani 1 1 d . . .
H13A H 0.6712 1.2373 2.0607 0.054 Uiso 1 1 calc R . .
C14 C 0.6939(6) 1.290(2) 2.267(2) 0.055(7) Uani 1 1 d . . .
H14A H 0.6957 1.3677 2.2392 0.066 Uiso 1 1 calc R . .
C15 C 0.7055(5) 1.2471(17) 2.418(3) 0.044(5) Uani 1 1 d . . .
H15A H 0.7145 1.2980 2.4936 0.053 Uiso 1 1 calc R . .
C16 C 0.6604(4) 0.8462(16) 2.209(2) 0.034(4) Uani 1 1 d . . .
C17 C 0.6294(5) 0.854(2) 2.2240(19) 0.058(7) Uani 1 1 d . . .
H17A H 0.6205 0.8723 2.3269 0.070 Uiso 1 1 calc R . .
C18 C 0.6105(6) 0.834(2) 2.090(2) 0.051(7) Uani 1 1 d . . .
H18A H 0.5888 0.8422 2.1011 0.061 Uiso 1 1 calc R . .
C19 C 0.6226(5) 0.8031(15) 1.941(3) 0.044(5) Uani 1 1 d . . .
C20 C 0.6552(4) 0.7987(16) 1.926(3) 0.043(5) Uani 1 1 d . . .
H20A H 0.6644 0.7836 1.8224 0.051 Uiso 1 1 calc R . .
C21 C 0.6734(5) 0.8166(18) 2.0612(19) 0.036(5) Uani 1 1 d . . .
H21A H 0.6951 0.8085 2.0528 0.043 Uiso 1 1 calc R . .
C22 C 0.5867(5) 0.6950(18) 1.568(3) 0.046(6) Uani 1 1 d . . .
C23 C 0.5731(5) 0.803(2) 1.584(3) 0.054(7) Uani 1 1 d . . .
C24 C 0.5510(7) 0.867(2) 1.490(3) 0.076(9) Uani 1 1 d . . .
H24A H 0.5419 0.8353 1.3947 0.091 Uiso 1 1 calc R . .
C25 C 0.5437(10) 0.969(3) 1.536(4) 0.126(16) Uani 1 1 d . . .
H25A H 0.5299 1.0101 1.4689 0.151 Uiso 1 1 calc R . .
C26 C 0.5551(9) 1.022(3) 1.681(6) 0.150(18) Uani 1 1 d . . .
H26A H 0.5475 1.0939 1.7122 0.180 Uiso 1 1 calc R . .
C27 C 0.5768(8) 0.970(2) 1.774(4) 0.098(12) Uani 1 1 d . . .
H27A H 0.5860 1.0075 1.8642 0.117 Uiso 1 1 calc R . .
C28 C 0.5856(5) 0.8580(18) 1.731(2) 0.045(6) Uani 1 1 d . . .
C29 C 0.6063(4) 0.6915(14) 1.705(2) 0.027(4) Uani 1 1 d . . .
C30 C 0.6205(4) 0.5787(19) 1.727(3) 0.045(6) Uani 1 1 d . . .
C31 C 0.6383(6) 0.542(2) 1.852(3) 0.077(9) Uani 1 1 d . . .
H31A H 0.6403 0.5865 1.9490 0.092 Uiso 1 1 calc R . .
C32 C 0.6534(6) 0.440(2) 1.839(3) 0.059(7) Uani 1 1 d . . .
H32A H 0.6689 0.4214 1.9157 0.071 Uiso 1 1 calc R . .
C33 C 0.6464(6) 0.3665(16) 1.715(3) 0.060(7) Uani 1 1 d . . .
H33A H 0.6541 0.2918 1.7131 0.072 Uiso 1 1 calc R . .
C34 C 0.6263(5) 0.4101(18) 1.589(2) 0.044(6) Uani 1 1 d . . .
H34A H 0.6219 0.3639 1.4966 0.052 Uiso 1 1 calc R . .
C35 C 0.5665(5) 0.3933(17) 1.177(3) 0.048(5) Uani 1 1 d . . .
C36 C 0.5471(5) 0.465(2) 1.113(3) 0.062(8) Uani 1 1 d . . .
H36A H 0.5351 0.4358 1.0259 0.075 Uiso 1 1 calc R . .
C37 C 0.5411(5) 0.573(2) 1.149(3) 0.055(6) Uiso 1 1 d . . .
C38 C 0.5825(10) 0.283(4) 0.956(7) 0.187(19) Uani 1 1 d . . .
H38A H 0.6027 0.2467 0.9506 0.281 Uiso 1 1 calc R . .
H38B H 0.5847 0.3632 0.9283 0.281 Uiso 1 1 calc R . .
H38C H 0.5686 0.2473 0.8770 0.281 Uiso 1 1 calc R . .
C39 C 0.5976(9) 0.215(4) 1.203(9) 0.28(4) Uani 1 1 d . . .
H39A H 0.6071 0.1637 1.1239 0.420 Uiso 1 1 calc R . .
H39B H 0.5911 0.1725 1.2999 0.420 Uiso 1 1 calc R . .
H39C H 0.6126 0.2725 1.2357 0.420 Uiso 1 1 calc R . .
C40 C 0.5441(10) 0.208(3) 1.115(5) 0.148(16) Uiso 1 1 d . . .
H40A H 0.5286 0.2477 1.0493 0.222 Uiso 1 1 calc R . .
H40B H 0.5361 0.1943 1.2248 0.222 Uiso 1 1 calc R . .
H40C H 0.5492 0.1364 1.0621 0.222 Uiso 1 1 calc R . .
C41 C 0.5132(7) 0.757(2) 1.113(4) 0.094(10) Uiso 1 1 d . . .
H41A H 0.5016 0.7543 1.2153 0.140 Uiso 1 1 calc R . .
H41B H 0.5017 0.8001 1.0309 0.140 Uiso 1 1 calc R . .
H41C H 0.5332 0.7924 1.1317 0.140 Uiso 1 1 calc R . .
C42 C 0.4884(7) 0.583(3) 1.038(5) 0.137(16) Uani 1 1 d . . .
H42A H 0.4817 0.5581 1.1463 0.206 Uiso 1 1 calc R . .
H42B H 0.4907 0.5182 0.9652 0.206 Uiso 1 1 calc R . .
H42C H 0.4730 0.6349 0.9921 0.206 Uiso 1 1 calc R . .
C43 C 0.5307(12) 0.654(4) 0.874(4) 0.18(2) Uani 1 1 d . . .
H43A H 0.5294 0.5808 0.8181 0.271 Uiso 1 1 calc R . .
H43B H 0.5522 0.6783 0.8780 0.271 Uiso 1 1 calc R . .
H43C H 0.5184 0.7094 0.8141 0.271 Uiso 1 1 calc R . .
C44 C 0.5696(6) 0.272(3) 1.125(4) 0.096(12) Uani 1 1 d . . .
C45 C 0.5180(6) 0.642(2) 1.052(2) 0.046(6) Uani 1 1 d . . .


_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
Pt1 C22 1.92(2) . ?
Pt1 O4 2.015(13) . ?
Pt1 N4 2.008(16) . ?
Pt1 O5 2.066(14) . ?
Re1 C2 1.88(3) . ?
Re1 C1 1.92(2) . ?
Re1 C3 1.96(2) . ?
Re1 N1 2.157(18) . ?
Re1 N2 2.212(14) . ?
Re1 Cl1 2.455(6) . ?
O1 C1 1.15(2) . ?
O2 C2 1.21(3) . ?
O3 C3 1.07(2) . ?
O4 C37 1.35(3) . ?
O5 C35 1.33(3) . ?
N1 C10 1.32(2) . ?
N1 C4 1.371(19) . ?
N2 C11 1.32(2) . ?
N2 C15 1.32(2) . ?
N3 C9 1.326(18) . ?
N3 C10 1.38(2) . ?
N3 C16 1.45(2) . ?
N4 C34 1.29(2) . ?
N4 C30 1.38(3) . ?
N5 C29 1.29(2) . ?
N5 C28 1.39(3) . ?
N5 C19 1.41(3) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C10 C11 1.51(2) . ?
C11 C12 1.36(3) . ?
C12 C13 1.36(3) . ?
C13 C14 1.39(3) . ?
C14 C15 1.43(3) . ?
C16 C17 1.36(3) . ?
C16 C21 1.38(2) . ?
C17 C18 1.39(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.42(2) . ?
C20 C21 1.38(3) . ?
C22 C29 1.41(3) . ?
C22 C23 1.42(3) . ?
C23 C24 1.44(3) . ?
C23 C28 1.47(3) . ?
C24 C25 1.30(4) . ?
C25 C26 1.43(4) . ?
C26 C27 1.36(4) . ?
C27 C28 1.43(3) . ?
C29 C30 1.49(3) . ?
C30 C31 1.35(3) . ?
C31 C32 1.38(3) . ?
C32 C33 1.37(3) . ?
C33 C34 1.45(3) . ?
C35 C36 1.31(3) . ?
C35 C44 1.51(3) . ?
C36 C37 1.34(3) . ?
C37 C45 1.52(3) . ?
C38 C44 1.50(5) . ?
C39 C44 1.53(5) . ?
C40 C44 1.34(4) . ?
C41 C45 1.47(3) . ?
C42 C45 1.46(4) . ?
C43 C45 1.56(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Pt1 O4 95.0(8) . . ?
C22 Pt1 N4 79.8(9) . . ?
O4 Pt1 N4 174.6(6) . . ?
C22 Pt1 O5 171.4(8) . . ?
O4 Pt1 O5 93.4(6) . . ?
N4 Pt1 O5 91.7(7) . . ?
C2 Re1 C1 89.0(8) . . ?
C2 Re1 C3 90.4(10) . . ?
C1 Re1 C3 89.9(8) . . ?
C2 Re1 N1 170.6(7) . . ?
C1 Re1 N1 99.3(7) . . ?
C3 Re1 N1 94.2(8) . . ?
C2 Re1 N2 97.3(7) . . ?
C1 Re1 N2 172.2(7) . . ?
C3 Re1 N2 94.7(7) . . ?
N1 Re1 N2 74.1(6) . . ?
C2 Re1 Cl1 91.9(7) . . ?
C1 Re1 Cl1 92.1(6) . . ?
C3 Re1 Cl1 176.9(6) . . ?
N1 Re1 Cl1 83.3(4) . . ?
N2 Re1 Cl1 83.0(4) . . ?
C37 O4 Pt1 120.8(14) . . ?
C35 O5 Pt1 121.8(13) . . ?
C10 N1 C4 106.4(15) . . ?
C10 N1 Re1 114.5(13) . . ?
C4 N1 Re1 137.4(11) . . ?
C11 N2 C15 118.9(17) . . ?
C11 N2 Re1 118.8(12) . . ?
C15 N2 Re1 122.1(14) . . ?
C9 N3 C10 105.0(14) . . ?
C9 N3 C16 127.5(16) . . ?
C10 N3 C16 127.4(16) . . ?
C34 N4 C30 119.8(18) . . ?
C34 N4 Pt1 122.7(13) . . ?
C30 N4 Pt1 117.5(15) . . ?
C29 N5 C28 109.2(16) . . ?
C29 N5 C19 129.5(19) . . ?
C28 N5 C19 120.6(18) . . ?
O1 C1 Re1 176.5(17) . . ?
O2 C2 Re1 177.8(17) . . ?
O3 C3 Re1 172.4(19) . . ?
N1 C4 C5 133.1(11) . . ?
N1 C4 C9 106.9(10) . . ?
C5 C4 C9 120.0 . . ?
C6 C5 C4 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
N3 C9 C8 130.1(11) . . ?
N3 C9 C4 109.6(11) . . ?
C8 C9 C4 120.0 . . ?
N1 C10 N3 112.0(15) . . ?
N1 C10 C11 120.6(17) . . ?
N3 C10 C11 127.3(17) . . ?
N2 C11 C12 121.5(18) . . ?
N2 C11 C10 110.0(16) . . ?
C12 C11 C10 128.0(18) . . ?
C11 C12 C13 121.9(19) . . ?
C12 C13 C14 117.9(18) . . ?
C13 C14 C15 117(2) . . ?
N2 C15 C14 123(2) . . ?
C17 C16 C21 120.1(17) . . ?
C17 C16 N3 120.2(16) . . ?
C21 C16 N3 119.1(16) . . ?
C16 C17 C18 120.4(17) . . ?
C19 C18 C17 121(2) . . ?
C18 C19 N5 124(2) . . ?
C18 C19 C20 118(2) . . ?
N5 C19 C20 118(2) . . ?
C21 C20 C19 120(2) . . ?
C20 C21 C16 120.6(19) . . ?
C29 C22 C23 101.8(18) . . ?
C29 C22 Pt1 119.0(16) . . ?
C23 C22 Pt1 139.2(17) . . ?
C22 C23 C24 134(2) . . ?
C22 C23 C28 108.8(19) . . ?
C24 C23 C28 117(2) . . ?
C25 C24 C23 120(3) . . ?
C24 C25 C26 124(3) . . ?
C27 C26 C25 120(3) . . ?
C26 C27 C28 118(3) . . ?
N5 C28 C27 135(2) . . ?
N5 C28 C23 104.5(19) . . ?
C27 C28 C23 121(2) . . ?
N5 C29 C22 115.4(18) . . ?
N5 C29 C30 131.3(17) . . ?
C22 C29 C30 112.1(17) . . ?
C31 C30 N4 121(2) . . ?
C31 C30 C29 128(2) . . ?
N4 C30 C29 111.1(17) . . ?
C30 C31 C32 119(2) . . ?
C33 C32 C31 121(2) . . ?
C32 C33 C34 115.4(18) . . ?
N4 C34 C33 122.8(18) . . ?
C36 C35 O5 125(2) . . ?
C36 C35 C44 124(3) . . ?
O5 C35 C44 110(2) . . ?
C35 C36 C37 131(2) . . ?
C36 C37 O4 127(2) . . ?
C36 C37 C45 122(2) . . ?
O4 C37 C45 111(2) . . ?
C40 C44 C38 108(3) . . ?
C40 C44 C35 119(3) . . ?
C38 C44 C35 102(3) . . ?
C40 C44 C39 116(4) . . ?
C38 C44 C39 97(3) . . ?
C35 C44 C39 112(2) . . ?
C41 C45 C42 110(3) . . ?
C41 C45 C37 115(2) . . ?
C42 C45 C37 112(2) . . ?
C41 C45 C43 106(3) . . ?
C42 C45 C43 106(3) . . ?
C37 C45 C43 107(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.970
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.208



