# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_yam-NCPamideReO2
_database_code_depnum_ccdc_archive 'CCDC 867528'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C47 H37 N4 O5 Re'
_chemical_formula_moiety         'C45 H29 N4 O3 Re, 2(C H4 O)'
_chemical_formula_weight         924.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_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_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.231(3)
_cell_length_b                   13.123(4)
_cell_length_c                   14.134(5)
_cell_angle_alpha                80.616(15)
_cell_angle_beta                 71.262(11)
_cell_angle_gamma                71.950(14)
_cell_volume                     1870.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5395
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924.00
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.936

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.0185 7.2310
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            22602
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Both solvent methanol
molecules disorder. The core porphyrin molecule is found as a disordered
form. The ratio is 0.83:0.17. The atomic coordinates of disordered atoms
are restrained.
;
_reflns_number_total             8550
_reflns_number_gt                7068
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_number_restraints     919
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8550
_refine_ls_number_parameters     679
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0532P)^2^+5.8660P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_iucr_refine_instructions_details 
;
TITL yam-NCPamideReO2
CELL 0.71075 11.23100 13.12280 14.13360 80.616 71.262 71.950
ZERR 2 0.00290 0.00370 0.00430 0.014 0.011 0.013
LATT 1
SFAC C H N O RE
UNIT 94 74 8 10 2
SHEL 99999.000000 0.000000
L.S. 10
FMAP 2
PLAN -5
WPDB -2
HTAB
BOND $H
CONF
TEMP -149.8
ACTA
SIZE 0.130 0.070 0.020
EXYZ C46 C46A
EADP C46 C46A
EXYZ C47 C47A
EADP C47 C47A
FLAT 0.1 O1A C1A C2A C3A C4A N1A C21A C20
FLAT 0.1 O1B C16B C17B C18B C19B N4B C21B C20B
FLAT 0.1 N1 C1 C2 C3 C4 C20B
FLAT 0.1 N4 C16 C17 C18 C19 C20
ISOR 0.1 0.2 Re1a Re1b O1a O1b O2a O2b O3a O3b N1a N4b C1a C2a =
C3A C4A C16B C17B C18B C19B C21A C21B C46 O4 O4A O5 O5A C47 C47A =
N1 C1 C2 C3 C4 N4 C16 C17 C18 C19 C20 C20B
DELU 0.01 Re1a Re1b O1a O1b O2a O2b O3a O3b N1a N4b C1a C2a =
C3A C4A C16B C17B C18B C19B C21A C21B C46 O4 O4A O5 O5A C47 C47A =
N1 C1 C2 C3 C4 N4 C16 C17 C18 C19 C20 C20B
SIMU 0.01 0.02 Re1a Re1b O1a O1b O2a O2b O3a O3b N1a N4b C1a C2a =
C3A C4A C16B C17B C18B C19B C21A C21B C46 O4 O4A O5 O5A C47 C47A =
N1 C1 C2 C3 C4 N4 C16 C17 C18 C19 C20 C20B
WGHT 0.060800 6.062700
FVAR 0.25530 0.82372
PART 1
SAME 0.02 Re1b > C21b
RE1A 5 0.679912 0.307934 0.216738 21.00000 0.04245 0.02854 =
0.03304 -0.00173 -0.01400 -0.00628
O2A 4 0.597959 0.240882 0.182428 21.00000 0.03973 0.03085 =
0.04032 -0.00373 -0.01808 -0.00932
O3A 4 0.677437 0.383109 0.332643 21.00000 0.05263 0.03399 =
0.02874 -0.00120 -0.01755 -0.00738
O1A 4 0.363261 0.209243 0.557771 21.00000 0.07438 0.04685 =
0.04794 0.00702 -0.00535 -0.02387
C1A 1 0.417472 0.270088 0.494616 21.00000 0.06005 0.03379 =
0.03166 -0.00227 -0.01076 -0.01211
C2A 1 0.557615 0.258450 0.444649 21.00000 0.05850 0.03239 =
0.03065 -0.00073 -0.01125 -0.01201
C3A 1 0.562362 0.349611 0.373929 21.00000 0.05253 0.03183 =
0.02908 -0.00199 -0.01254 -0.00930
C4A 1 0.431468 0.416704 0.382990 21.00000 0.05043 0.03626 =
0.03360 -0.00210 -0.00985 -0.00739
N1A 3 0.346896 0.365352 0.455666 21.00000 0.05588 0.03535 =
0.03859 -0.00050 -0.01070 -0.01273
C21A 1 0.210963 0.392965 0.480835 21.00000 0.05675 0.05084 =
0.04524 0.00861 0.00533 -0.01134
AFIX 33
H21A 2 0.181333 0.327815 0.502182 21.00000 -1.50000
H21B 2 0.182360 0.429458 0.422415 21.00000 -1.50000
H21C 2 0.173525 0.441057 0.535621 21.00000 -1.50000
AFIX 0
SAME 0.02 N1 > C4
SAME 0.02 N4 C19 < C16
N4 3 0.805205 0.181936 0.281816 21.00000 0.04261 0.02421 =
0.03486 0.00659 -0.01628 -0.00659
C16 1 0.928821 0.125392 0.230868 21.00000 0.04943 0.02789 =
0.04084 0.00149 -0.01742 -0.00420
C17 1 0.979596 0.045371 0.300349 21.00000 0.06152 0.02802 =
0.03604 -0.00654 -0.02576 0.00913
AFIX 43
H17 2 1.060482 -0.008858 0.284483 21.00000 -1.20000
AFIX 0
C18 1 0.894371 0.059683 0.391057 21.00000 0.05864 0.03118 =
0.03943 -0.00260 -0.02655 0.00460
AFIX 43
H18 2 0.907243 0.021998 0.451928 21.00000 -1.20000
AFIX 0
C19 1 0.780409 0.141576 0.380612 21.00000 0.05443 0.02864 =
0.03551 0.00426 -0.02093 -0.00583
C20 1 0.658979 0.172379 0.455627 21.00000 0.06016 0.02721 =
0.03353 -0.00115 -0.01680 -0.01058
O4 4 0.181021 0.126715 0.727201 21.00000 0.09008 0.09780 =
0.10573 0.00994 -0.03274 -0.01583
AFIX 83
H4 2 0.221063 0.159007 0.676622 21.00000 -1.50000
AFIX 0
C46 1 0.267768 0.044729 0.760969 21.00000 0.08168 0.08208 =
0.05882 -0.00003 -0.02865 -0.02325
AFIX 33
H46A 2 0.333421 0.071899 0.772806 21.00000 -1.50000
H46B 2 0.310967 -0.008867 0.710938 21.00000 -1.50000
H46C 2 0.221998 0.011537 0.823719 21.00000 -1.50000
AFIX 0
O5 4 0.655234 0.597703 0.338891 21.00000 0.14366 0.15792 =
0.12067 -0.01744 -0.00754 -0.06213
AFIX 83
H5 2 0.656171 0.533108 0.341128 21.00000 -1.50000
AFIX 0
C47 1 0.767275 0.619276 0.254331 21.00000 0.10983 0.14143 =
0.09403 -0.04730 -0.00067 -0.07507
AFIX 33
H47A 2 0.761500 0.696037 0.247751 21.00000 -1.50000
H47B 2 0.763928 0.598302 0.191986 21.00000 -1.50000
H47C 2 0.849824 0.577626 0.267840 21.00000 -1.50000
AFIX 0
PART 2
RE1B 5 0.701585 0.342018 0.244755 -21.00000 0.05718 0.04253 =
0.04319 0.01467 -0.01857 -0.00854
O2B 4 0.782763 0.401038 0.291134 -21.00000 0.05478 0.03477 =
0.05854 0.00714 -0.01266 -0.01191
O3B 4 0.680327 0.199040 0.231044 -21.00000 0.05159 0.02615 =
0.04340 0.01153 -0.01449 -0.00117
O1B 4 0.886966 0.025252 0.484412 -21.00000 0.06673 0.05664 =
0.04966 0.01244 -0.02693 -0.00828
C16B 1 0.868677 0.070876 0.405052 -21.00000 0.05756 0.02987 =
0.03854 -0.00008 -0.01932 -0.00049
C17B 1 0.744191 0.136648 0.386468 -21.00000 0.05467 0.02811 =
0.03834 0.00314 -0.01738 -0.00584
C18B 1 0.779095 0.166233 0.280865 -21.00000 0.05129 0.03008 =
0.03932 0.00479 -0.01602 -0.00489
C19B 1 0.917054 0.125599 0.238779 -21.00000 0.05265 0.02861 =
0.03954 0.00159 -0.01694 -0.00229
N4B 3 0.967235 0.064151 0.317114 -21.00000 0.05573 0.02447 =
0.04447 0.00413 -0.01912 0.00684
C21B 1 1.099614 0.019905 0.298019 -21.00000 0.05997 0.03215 =
0.05407 0.00478 -0.01781 0.00977
AFIX 33
H21D 2 1.136150 0.064104 0.324417 -21.00000 -1.50000
H21E 2 1.140265 0.016898 0.225561 -21.00000 -1.50000
H21F 2 1.117074 -0.052920 0.330428 -21.00000 -1.50000
AFIX 0
C20B 1 0.648735 0.148693 0.461761 -21.00000 0.05650 0.02916 =
0.03473 -0.00084 -0.01702 -0.01206
SAME 0.02 N1 C4 < C1
N1 3 0.552030 0.327712 0.370370 -21.00000 0.05338 0.03429 =
0.03222 -0.00041 -0.01371 -0.00881
C1 1 0.539308 0.251243 0.449123 -21.00000 0.05726 0.03143 =
0.03220 -0.00161 -0.01339 -0.01115
C2 1 0.410488 0.284663 0.515655 -21.00000 0.05761 0.03296 =
0.03220 -0.00274 -0.01407 -0.01327
AFIX 43
H2 2 0.374994 0.246414 0.575905 -21.00000 -1.20000
AFIX 0
C3 1 0.348613 0.378937 0.478518 -21.00000 0.05629 0.03546 =
0.03488 -0.00200 -0.01201 -0.01097
AFIX 43
H3 2 0.262136 0.420375 0.508589 -21.00000 -1.20000
AFIX 0
C4 1 0.434814 0.406777 0.385788 -21.00000 0.05382 0.03437 =
0.03397 -0.00074 -0.01282 -0.00932
O4A 4 0.278300 0.150740 0.766473 -21.00000 0.08938 0.09882 =
0.08097 0.00708 -0.02139 -0.03218
AFIX 83
H4A 2 0.222438 0.197251 0.743082 -21.00000 -1.50000
AFIX 0
C46A 1 0.267768 0.044729 0.760969 -21.00000 0.08168 0.08208 =
0.05882 -0.00003 -0.02865 -0.02325
AFIX 33
H46D 2 0.302045 -0.005031 0.811836 -21.00000 -1.50000
H46E 2 0.318369 0.019495 0.694352 -21.00000 -1.50000
H46F 2 0.175766 0.048007 0.772997 -21.00000 -1.50000
AFIX 0
O5A 4 0.839819 0.665377 0.278577 -21.00000 0.08323 0.12123 =
0.06126 -0.04288 0.01559 -0.07361
AFIX 83
H5A 2 0.821879 0.730799 0.258961 -21.00000 -1.50000
AFIX 0
C47A 1 0.767275 0.619276 0.254331 -21.00000 0.10983 0.14143 =
0.09403 -0.04730 -0.00067 -0.07507
AFIX 33
H47D 2 0.777253 0.546432 0.286787 -21.00000 -1.50000
H47E 2 0.794588 0.615672 0.181483 -21.00000 -1.50000
H47F 2 0.675453 0.661070 0.276498 -21.00000 -1.50000
AFIX 0
PART 0
C5 1 0.396839 0.512266 0.328118 11.00000 0.04443 0.03744 =
0.03186 -0.00590 -0.01276 -0.00237
N2 3 0.587911 0.468110 0.175553 11.00000 0.04218 0.03059 =
0.03304 0.00476 -0.01679 0.00045
C6 1 0.479719 0.537546 0.234193 11.00000 0.05261 0.03362 =
0.03510 0.00005 -0.01857 -0.00680
C7 1 0.459792 0.641837 0.181627 11.00000 0.06665 0.03679 =
0.03323 -0.00432 -0.01951 0.00317
AFIX 43
H7 2 0.392311 0.704678 0.204721 11.00000 -1.20000
AFIX 0
C8 1 0.554513 0.634170 0.093423 11.00000 0.06147 0.03449 =
0.03665 0.00193 -0.01667 -0.00679
AFIX 43
H8 2 0.565401 0.690854 0.043075 11.00000 -1.20000
AFIX 0
C9 1 0.635357 0.526339 0.088888 11.00000 0.04688 0.03270 =
0.03068 0.00564 -0.01852 -0.00416
C10 1 0.746179 0.487178 0.010857 11.00000 0.04836 0.03351 =
0.03882 0.00140 -0.02651 -0.00908
N3 3 0.838585 0.314634 0.098213 11.00000 0.04343 0.03418 =
0.04021 0.00044 -0.01824 -0.00923
C11 1 0.835573 0.385405 0.013477 11.00000 0.03975 0.03350 =
0.03484 0.00717 -0.01772 -0.01214
C12 1 0.938798 0.339195 -0.069095 11.00000 0.04611 0.02773 =
0.03377 0.00259 -0.01674 -0.00776
AFIX 43
H12 2 0.957850 0.370580 -0.135794 11.00000 -1.20000
AFIX 0
C13 1 1.006574 0.241105 -0.035961 11.00000 0.04189 0.03420 =
0.04198 -0.00281 -0.01592 -0.00640
AFIX 43
H13 2 1.080242 0.192171 -0.075730 11.00000 -1.20000
AFIX 0
C14 1 0.947361 0.225832 0.067742 11.00000 0.04105 0.02519 =
0.04208 0.00052 -0.01418 -0.00500
C15 1 0.991902 0.139274 0.130795 11.00000 0.04330 0.02528 =
0.04617 -0.00105 -0.01491 -0.00573
C22 1 0.270255 0.593520 0.368796 11.00000 0.05070 0.03789 =
0.03993 -0.00356 -0.01520 -0.00326
C23 1 0.235978 0.625683 0.464009 11.00000 0.05078 0.03893 =
0.03840 0.00097 -0.00907 -0.01172
AFIX 43
H23 2 0.292446 0.593645 0.504826 11.00000 -1.20000
AFIX 0
C24 1 0.121662 0.703279 0.501567 11.00000 0.04897 0.05394 =
0.05789 -0.01788 -0.00294 -0.01432
AFIX 43
H24 2 0.099693 0.724842 0.567427 11.00000 -1.20000
AFIX 0
C25 1 0.038413 0.749898 0.441731 11.00000 0.04846 0.05126 =
0.07680 -0.01481 -0.00028 -0.00145
AFIX 43
H25 2 -0.040953 0.803136 0.467268 11.00000 -1.20000
AFIX 0
C26 1 0.070166 0.719564 0.346659 11.00000 0.05249 0.07145 =
0.07329 -0.00370 -0.02476 0.00149
AFIX 43
H26 2 0.014055 0.752853 0.305795 11.00000 -1.20000
AFIX 0
C27 1 0.185390 0.639455 0.309740 11.00000 0.06160 0.05974 =
0.05628 -0.01018 -0.02662 0.00218
AFIX 43
H27 2 0.206065 0.616229 0.244688 11.00000 -1.20000
AFIX 0
C28 1 0.776825 0.559552 -0.081980 11.00000 0.04634 0.02951 =
0.03545 0.00277 -0.02037 -0.00585
C29 1 0.896982 0.583595 -0.117527 11.00000 0.05377 0.04003 =
0.04374 0.00451 -0.02437 -0.01327
AFIX 43
H29 2 0.960300 0.554745 -0.081960 11.00000 -1.20000
AFIX 0
C30 1 0.924252 0.648729 -0.203640 11.00000 0.05191 0.04680 =
0.04914 0.00961 -0.01956 -0.01403
AFIX 43
H30 2 1.006661 0.663969 -0.227425 11.00000 -1.20000
AFIX 0
C31 1 0.833836 0.691886 -0.255506 11.00000 0.06032 0.04585 =
0.03789 0.00956 -0.01446 -0.00821
AFIX 43
H31 2 0.852214 0.738567 -0.313871 11.00000 -1.20000
AFIX 0
C32 1 0.716358 0.667050 -0.222356 11.00000 0.05555 0.04961 =
0.04086 0.00943 -0.02709 -0.00818
AFIX 43
H32 2 0.654661 0.695364 -0.259405 11.00000 -1.20000
AFIX 0
C33 1 0.686026 0.601378 -0.135768 11.00000 0.04876 0.03677 =
0.04101 0.00700 -0.02198 -0.00533
AFIX 43
H33 2 0.604181 0.585186 -0.113500 11.00000 -1.20000
AFIX 0
C34 1 1.118049 0.059328 0.087186 11.00000 0.04469 0.03424 =
0.03687 0.00079 -0.01831 -0.00588
C35 1 1.231262 0.093638 0.038165 11.00000 0.04836 0.03544 =
0.05340 0.00468 -0.01956 -0.00957
AFIX 43
H35 2 1.228927 0.166757 0.037345 11.00000 -1.20000
AFIX 0
C36 1 1.346219 0.020020 -0.008921 11.00000 0.04307 0.05177 =
0.05313 -0.00100 -0.01553 -0.00673
AFIX 43
H36 2 1.421649 0.043748 -0.043750 11.00000 -1.20000
AFIX 0
C37 1 1.352539 -0.088036 -0.005832 11.00000 0.04713 0.04802 =
0.05349 -0.00928 -0.02353 0.00485
AFIX 43
H37 2 1.431855 -0.137942 -0.037740 11.00000 -1.20000
AFIX 0
C38 1 1.242155 -0.121956 0.044170 11.00000 0.05660 0.03834 =
0.06020 -0.00779 -0.02609 -0.00419
AFIX 43
H38 2 1.245924 -0.195675 0.046943 11.00000 -1.20000
AFIX 0
C39 1 1.125182 -0.048761 0.090624 11.00000 0.05311 0.03627 =
0.06083 -0.00117 -0.02181 -0.01057
AFIX 43
H39 2 1.049974 -0.073019 0.124809 11.00000 -1.20000
AFIX 0
C40 1 0.642141 0.098130 0.550823 11.00000 0.07453 0.03282 =
0.04108 0.00223 -0.02038 -0.00883
C41 1 0.648949 -0.006998 0.549565 11.00000 0.09937 0.03552 =
0.04249 0.00602 -0.02288 -0.00714
AFIX 43
H41 2 0.663673 -0.035532 0.487904 11.00000 -1.20000
AFIX 0
C42 1 0.634421 -0.073750 0.638534 11.00000 0.11907 0.02905 =
0.04410 0.00978 -0.02575 -0.00992
AFIX 43
H42 2 0.633935 -0.145882 0.637812 11.00000 -1.20000
AFIX 0
C43 1 0.620686 -0.033244 0.728122 11.00000 0.08465 0.04741 =
0.03783 0.01155 -0.01544 -0.01366
AFIX 43
H43 2 0.614697 -0.078413 0.788285 11.00000 -1.20000
AFIX 0
C44 1 0.615968 0.071967 0.728243 11.00000 0.09921 0.06342 =
0.03888 0.00105 -0.01302 -0.03430
AFIX 43
H44 2 0.607736 0.099286 0.788968 11.00000 -1.20000
AFIX 0
C45 1 0.622903 0.139528 0.641998 11.00000 0.09984 0.04783 =
0.03856 0.00339 -0.01320 -0.03275
AFIX 43
H45 2 0.614743 0.213413 0.644226 11.00000 -1.20000
HKLF 4

REM yam-NCPamideReO2
REM R1 = 0.0646 for 7068 Fo > 4sig(Fo) and 0.0787 for all 8550 data
REM 677 parameters refined using 919 restraints

END

WGHT 0.0609 6.0577
REM Highest difference peak 1.442, deepest hole -2.005, 1-sigma level 0.141
Q1 1 0.9649 0.0770 0.3526 11.00000 0.05 1.44
Q2 1 0.5989 0.3500 0.1561 11.00000 0.05 1.19
Q3 1 0.6225 0.4213 0.2021 11.00000 0.05 0.95
Q4 1 0.8040 0.3385 0.1669 11.00000 0.05 0.93
Q5 1 0.7774 0.2288 0.2470 11.00000 0.05 0.86
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Re1A Re 0.67998(4) 0.30802(4) 0.21682(3) 0.03494(15) Uani 0.832(2) 1 d PDU A 1
O2A O 0.5978(5) 0.2409(4) 0.1825(4) 0.0357(11) Uani 0.832(2) 1 d PDU A 1
O3A O 0.6776(5) 0.3831(4) 0.3325(4) 0.0385(11) Uani 0.832(2) 1 d PDU A 1
O1A O 0.3636(7) 0.2093(5) 0.5579(4) 0.0597(16) Uani 0.832(2) 1 d PDU A 1
C1A C 0.4179(11) 0.2701(7) 0.4948(6) 0.0420(18) Uani 0.832(2) 1 d PDU A 1
C2A C 0.5572(10) 0.2584(8) 0.4448(7) 0.0409(15) Uani 0.832(2) 1 d PDU A 1
C3A C 0.5622(11) 0.3495(7) 0.3739(7) 0.0378(17) Uani 0.832(2) 1 d PDU A 1
C4A C 0.4317(13) 0.4166(9) 0.3830(9) 0.0413(16) Uani 0.832(2) 1 d PDU A 1
N1A N 0.3470(8) 0.3654(6) 0.4560(6) 0.0440(17) Uani 0.832(2) 1 d PDU A 1
C21A C 0.2112(9) 0.3932(7) 0.4811(7) 0.059(2) Uani 0.832(2) 1 d PDU A 1
H21A H 0.1814 0.3281 0.5025 0.088 Uiso 0.832(2) 1 calc PR A 1
H21B H 0.1827 0.4297 0.4227 0.088 Uiso 0.832(2) 1 calc PR A 1
H21C H 0.1739 0.4413 0.5359 0.088 Uiso 0.832(2) 1 calc PR A 1
N4 N 0.8052(6) 0.1818(5) 0.2818(5) 0.0344(13) Uani 0.832(2) 1 d PDU A 1
C16 C 0.9289(9) 0.1253(8) 0.2310(7) 0.0401(15) Uani 0.832(2) 1 d PDU A 1
C17 C 0.9796(10) 0.0456(7) 0.3004(6) 0.0429(18) Uani 0.832(2) 1 d PDU A 1
H17 H 1.0606 -0.0085 0.2846 0.052 Uiso 0.832(2) 1 calc PR A 1
C18 C 0.8943(9) 0.0599(7) 0.3912(6) 0.0438(17) Uani 0.832(2) 1 d PDU A 1
H18 H 0.9071 0.0223 0.4521 0.053 Uiso 0.832(2) 1 calc PR A 1
C19 C 0.7804(8) 0.1415(7) 0.3805(6) 0.0398(16) Uani 0.832(2) 1 d PDU A 1
C20 C 0.6589(13) 0.1721(7) 0.4557(9) 0.0397(18) Uani 0.832(2) 1 d PDU A 1
Re1B Re 0.7020(2) 0.3427(2) 0.2453(2) 0.0471(9) Uani 0.168(2) 1 d PDU A 2
O2B O 0.784(3) 0.4015(18) 0.291(2) 0.049(4) Uani 0.168(2) 1 d PDU A 2
O3B O 0.680(2) 0.1996(13) 0.2315(17) 0.042(3) Uani 0.168(2) 1 d PDU A 2
O1B O 0.886(3) 0.026(2) 0.4847(18) 0.058(6) Uani 0.168(2) 1 d PDU A 2
C16B C 0.868(3) 0.0713(18) 0.405(2) 0.043(3) Uani 0.168(2) 1 d PDU A 2
C17B C 0.744(3) 0.137(2) 0.387(2) 0.041(3) Uani 0.168(2) 1 d PDU A 2
C18B C 0.779(3) 0.1667(16) 0.281(2) 0.041(3) Uani 0.168(2) 1 d PDU A 2
C19B C 0.917(3) 0.126(3) 0.239(2) 0.042(3) Uani 0.168(2) 1 d PDU A 2
N4B N 0.967(3) 0.065(3) 0.318(2) 0.045(3) Uani 0.168(2) 1 d PDU A 2
C21B C 1.100(3) 0.021(3) 0.297(3) 0.053(7) Uani 0.168(2) 1 d PDU A 2
H21D H 1.1365 0.0644 0.3239 0.079 Uiso 0.168(2) 1 calc PR A 2
H21E H 1.1392 0.0186 0.2248 0.079 Uiso 0.168(2) 1 calc PR A 2
H21F H 1.1177 -0.0526 0.3290 0.079 Uiso 0.168(2) 1 calc PR A 2
C20B C 0.646(7) 0.149(4) 0.461(5) 0.040(3) Uani 0.168(2) 1 d PDU A 2
N1 N 0.552(4) 0.327(3) 0.370(3) 0.040(3) Uani 0.168(2) 1 d PDU A 2
C1 C 0.539(4) 0.251(3) 0.449(3) 0.040(3) Uani 0.168(2) 1 d PDU A 2
C2 C 0.411(5) 0.285(4) 0.516(3) 0.040(3) Uani 0.168(2) 1 d PDU A 2
H2 H 0.3757 0.2473 0.5768 0.048 Uiso 0.168(2) 1 calc PR A 2
C3 C 0.350(4) 0.380(4) 0.479(3) 0.043(3) Uani 0.168(2) 1 d PDU A 2
H3 H 0.2639 0.4223 0.5102 0.051 Uiso 0.168(2) 1 calc PR A 2
C4 C 0.435(6) 0.407(4) 0.386(4) 0.041(3) Uani 0.168(2) 1 d PDU A 2
O4 O 0.1805(9) 0.1267(8) 0.7270(7) 0.092(3) Uani 0.764(13) 1 d PU B 1
H4 H 0.2206 0.1590 0.6764 0.137 Uiso 0.764(13) 1 calc PR B 1
C46 C 0.2675(10) 0.0446(8) 0.7610(7) 0.072(2) Uani 0.764(13) 1 d PU B 1
H46A H 0.3331 0.0719 0.7728 0.107 Uiso 0.764(13) 1 calc PR B 1
H46B H 0.3108 -0.0091 0.7110 0.107 Uiso 0.764(13) 1 calc PR B 1
H46C H 0.2218 0.0115 0.8238 0.107 Uiso 0.764(13) 1 calc PR B 1
O4A O 0.276(3) 0.151(3) 0.767(2) 0.105(8) Uani 0.236(13) 1 d PU B 2
H4A H 0.3022 0.1790 0.7095 0.157 Uiso 0.236(13) 1 calc PR B 2
C46A C 0.2675(10) 0.0446(8) 0.7610(7) 0.072(2) Uani 0.236(13) 1 d P B 2
H46D H 0.3068 -0.0059 0.8091 0.107 Uiso 0.236(13) 1 calc PR B 2
H46E H 0.3147 0.0218 0.6931 0.107 Uiso 0.236(13) 1 calc PR B 2
H46F H 0.1756 0.0459 0.7764 0.107 Uiso 0.236(13) 1 calc PR B 2
O5 O 0.6538(13) 0.5976(10) 0.3401(9) 0.087(4) Uani 0.549(13) 1 d PU C 1
H5 H 0.6544 0.5330 0.3426 0.130 Uiso 0.549(13) 1 calc PR C 1
C47 C 0.7645(12) 0.6189(10) 0.2548(9) 0.104(3) Uani 0.549(13) 1 d PU C 1
H47A H 0.7591 0.6956 0.2480 0.156 Uiso 0.549(13) 1 calc PR C 1
H47B H 0.7598 0.5980 0.1929 0.156 Uiso 0.549(13) 1 calc PR C 1
H47C H 0.8475 0.5770 0.2674 0.156 Uiso 0.549(13) 1 calc PR C 1
O5A O 0.8362(18) 0.6678(17) 0.2765(13) 0.121(5) Uani 0.451(13) 1 d PU C 2
H5A H 0.8163 0.7329 0.2562 0.181 Uiso 0.451(13) 1 calc PR C 2
C47A C 0.7645(12) 0.6189(10) 0.2548(9) 0.104(3) Uani 0.451(13) 1 d PU C 2
H47D H 0.7805 0.5451 0.2852 0.156 Uiso 0.451(13) 1 calc PR C 2
H47E H 0.7871 0.6176 0.1820 0.156 Uiso 0.451(13) 1 calc PR C 2
H47F H 0.6719 0.6572 0.2810 0.156 Uiso 0.451(13) 1 calc PR C 2
C5 C 0.3969(6) 0.5122(5) 0.3281(4) 0.0389(14) Uani 1 1 d . . .
N2 N 0.5879(5) 0.4682(4) 0.1756(4) 0.0368(12) Uani 1 1 d . . .
C6 C 0.4796(7) 0.5376(5) 0.2344(5) 0.0401(14) Uani 1 1 d . A .
C7 C 0.4599(8) 0.6418(5) 0.1818(5) 0.0481(17) Uani 1 1 d . . .
H7 H 0.3925 0.7047 0.2049 0.058 Uiso 1 1 calc R A .
C8 C 0.5548(7) 0.6341(5) 0.0933(5) 0.0452(16) Uani 1 1 d . A .
H8 H 0.5658 0.6908 0.0429 0.054 Uiso 1 1 calc R . .
C9 C 0.6352(6) 0.5264(5) 0.0890(4) 0.0372(14) Uani 1 1 d . A .
C10 C 0.7463(6) 0.4872(5) 0.0108(5) 0.0374(14) Uani 1 1 d . . .
N3 N 0.8387(5) 0.3146(4) 0.0981(4) 0.0382(12) Uani 1 1 d . . .
C11 C 0.8357(6) 0.3853(5) 0.0134(4) 0.0344(13) Uani 1 1 d . A .
C12 C 0.9387(6) 0.3391(5) -0.0691(4) 0.0355(13) Uani 1 1 d . . .
H12 H 0.9577 0.3704 -0.1358 0.043 Uiso 1 1 calc R A .
C13 C 1.0066(6) 0.2413(5) -0.0359(5) 0.0387(14) Uani 1 1 d . A .
H13 H 1.0805 0.1925 -0.0757 0.046 Uiso 1 1 calc R . .
C14 C 0.9473(6) 0.2259(5) 0.0677(5) 0.0364(13) Uani 1 1 d . A .
C15 C 0.9920(6) 0.1393(5) 0.1308(5) 0.0384(14) Uani 1 1 d . . .
C22 C 0.2701(7) 0.5935(5) 0.3689(5) 0.0440(15) Uani 1 1 d . A .
C23 C 0.2357(7) 0.6257(5) 0.4640(5) 0.0439(15) Uani 1 1 d . . .
H23 H 0.2922 0.5935 0.5048 0.053 Uiso 1 1 calc R A .
C24 C 0.1216(7) 0.7032(6) 0.5016(6) 0.0544(19) Uani 1 1 d . A .
H24 H 0.0998 0.7247 0.5675 0.065 Uiso 1 1 calc R . .
C25 C 0.0385(8) 0.7500(7) 0.4418(7) 0.064(2) Uani 1 1 d . . .
H25 H -0.0408 0.8033 0.4673 0.077 Uiso 1 1 calc R A .
C26 C 0.0702(8) 0.7196(7) 0.3469(7) 0.069(2) Uani 1 1 d . A .
H26 H 0.0140 0.7528 0.3061 0.083 Uiso 1 1 calc R . .
C27 C 0.1856(8) 0.6395(6) 0.3097(6) 0.060(2) Uani 1 1 d . . .
H27 H 0.2065 0.6166 0.2446 0.072 Uiso 1 1 calc R A .
C28 C 0.7766(6) 0.5596(5) -0.0820(4) 0.0362(13) Uani 1 1 d . A .
C29 C 0.8968(7) 0.5837(5) -0.1173(5) 0.0437(15) Uani 1 1 d . . .
H29 H 0.9599 0.5550 -0.0815 0.052 Uiso 1 1 calc R A .
C30 C 0.9243(7) 0.6487(6) -0.2037(5) 0.0493(17) Uani 1 1 d . A .
H30 H 1.0068 0.6638 -0.2276 0.059 Uiso 1 1 calc R . .
C31 C 0.8338(7) 0.6919(6) -0.2556(5) 0.0507(18) Uani 1 1 d . . .
H31 H 0.8522 0.7385 -0.3140 0.061 Uiso 1 1 calc R A .
C32 C 0.7161(7) 0.6671(6) -0.2221(5) 0.0479(17) Uani 1 1 d . A .
H32 H 0.6542 0.6954 -0.2590 0.057 Uiso 1 1 calc R . .
C33 C 0.6861(7) 0.6015(5) -0.1357(5) 0.0421(15) Uani 1 1 d . . .
H33 H 0.6042 0.5854 -0.1134 0.050 Uiso 1 1 calc R A .
C34 C 1.1182(6) 0.0594(5) 0.0872(5) 0.0383(14) Uani 1 1 d . A .
C35 C 1.2310(7) 0.0936(5) 0.0382(5) 0.0451(16) Uani 1 1 d . . .
H35 H 1.2285 0.1667 0.0372 0.054 Uiso 1 1 calc R A .
C36 C 1.3462(7) 0.0200(6) -0.0087(5) 0.0506(17) Uani 1 1 d . A .
H36 H 1.4217 0.0437 -0.0433 0.061 Uiso 1 1 calc R . .
C37 C 1.3527(7) -0.0882(6) -0.0056(5) 0.0505(18) Uani 1 1 d . . .
H37 H 1.4321 -0.1381 -0.0373 0.061 Uiso 1 1 calc R A .
C38 C 1.2420(7) -0.1221(6) 0.0442(6) 0.0508(17) Uani 1 1 d . A .
H38 H 1.2456 -0.1957 0.0468 0.061 Uiso 1 1 calc R . .
C39 C 1.1252(7) -0.0487(5) 0.0907(6) 0.0489(17) Uani 1 1 d . . .
H39 H 1.0500 -0.0729 0.1249 0.059 Uiso 1 1 calc R A .
C40 C 0.6421(8) 0.0981(5) 0.5510(5) 0.0500(18) Uani 1 1 d . . .
C41 C 0.6486(9) -0.0069(6) 0.5498(6) 0.062(2) Uani 1 1 d . A .
H41 H 0.6629 -0.0354 0.4882 0.074 Uiso 1 1 calc R . .
C42 C 0.6343(10) -0.0736(6) 0.6386(6) 0.067(2) Uani 1 1 d . . .
H42 H 0.6340 -0.1457 0.6378 0.080 Uiso 1 1 calc R A .
C43 C 0.6206(9) -0.0332(6) 0.7280(5) 0.060(2) Uani 1 1 d . A .
H43 H 0.6144 -0.0785 0.7881 0.071 Uiso 1 1 calc R . .
C44 C 0.6162(9) 0.0718(7) 0.7285(6) 0.066(2) Uani 1 1 d . . .
H44 H 0.6083 0.0991 0.7892 0.079 Uiso 1 1 calc R A .
C45 C 0.6230(9) 0.1394(6) 0.6418(5) 0.061(2) Uani 1 1 d . A .
H45 H 0.6147 0.2133 0.6439 0.074 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1A 0.0424(2) 0.0286(2) 0.03308(19) -0.00146(14) -0.01384(13) -0.00610(14)
O2A 0.040(3) 0.032(3) 0.041(3) -0.004(2) -0.018(2) -0.009(2)
O3A 0.052(3) 0.034(2) 0.029(2) -0.0009(19) -0.017(2) -0.007(2)
O1A 0.076(4) 0.048(3) 0.048(3) 0.007(3) -0.005(3) -0.024(3)
C1A 0.060(3) 0.033(3) 0.031(3) -0.002(3) -0.011(3) -0.012(3)
C2A 0.058(3) 0.032(3) 0.030(3) 0.000(2) -0.011(2) -0.012(2)
C3A 0.052(3) 0.031(3) 0.029(2) -0.002(2) -0.012(2) -0.010(3)
C4A 0.050(3) 0.036(3) 0.033(3) -0.002(3) -0.010(3) -0.007(3)
N1A 0.056(3) 0.035(3) 0.039(3) 0.000(2) -0.011(3) -0.012(2)
C21A 0.057(4) 0.051(5) 0.046(4) 0.009(4) 0.006(4) -0.011(4)
N4 0.042(3) 0.024(2) 0.034(2) 0.007(2) -0.015(2) -0.006(2)
C16 0.049(3) 0.027(3) 0.041(3) 0.001(3) -0.017(3) -0.004(3)
C17 0.061(4) 0.027(3) 0.036(3) -0.007(3) -0.026(3) 0.009(3)
C18 0.059(4) 0.031(3) 0.039(3) -0.003(3) -0.027(3) 0.005(3)
C19 0.055(3) 0.028(3) 0.035(3) 0.004(2) -0.020(3) -0.005(3)
C20 0.060(4) 0.027(4) 0.033(3) -0.001(3) -0.017(3) -0.011(3)
Re1B 0.0562(12) 0.0398(13) 0.0407(12) 0.0129(9) -0.0193(9) -0.0094(9)
O2B 0.051(9) 0.033(8) 0.057(11) 0.008(8) -0.014(8) -0.011(8)
O3B 0.051(6) 0.022(5) 0.043(5) 0.013(5) -0.014(5) -0.002(5)
O1B 0.065(11) 0.055(11) 0.048(8) 0.011(9) -0.027(8) -0.007(10)
C16B 0.057(4) 0.029(5) 0.038(4) 0.000(4) -0.019(4) 0.000(4)
C17B 0.054(4) 0.028(4) 0.038(4) 0.003(4) -0.017(4) -0.005(4)
C18B 0.051(4) 0.029(4) 0.039(4) 0.005(4) -0.016(4) -0.005(4)
C19B 0.052(4) 0.028(4) 0.039(4) 0.001(4) -0.017(4) -0.002(4)
N4B 0.055(4) 0.023(5) 0.044(5) 0.004(4) -0.019(4) 0.007(4)
C21B 0.059(7) 0.030(11) 0.053(12) 0.003(11) -0.018(8) 0.010(11)
C20B 0.057(5) 0.029(5) 0.035(4) -0.001(4) -0.016(4) -0.012(4)
N1 0.053(4) 0.034(4) 0.032(4) 0.000(4) -0.014(4) -0.009(4)
C1 0.057(4) 0.031(4) 0.032(4) -0.001(4) -0.013(4) -0.011(4)
C2 0.057(4) 0.032(5) 0.032(5) -0.002(4) -0.014(4) -0.013(4)
C3 0.056(4) 0.035(5) 0.035(5) -0.002(4) -0.012(4) -0.011(4)
C4 0.053(4) 0.034(5) 0.034(5) -0.001(4) -0.013(4) -0.009(4)
O4 0.079(6) 0.091(6) 0.098(6) 0.009(5) -0.032(5) -0.017(5)
C46 0.081(6) 0.080(6) 0.058(5) 0.001(4) -0.028(4) -0.024(5)
O4A 0.101(13) 0.110(13) 0.087(12) 0.008(12) -0.010(11) -0.030(12)
C46A 0.081(6) 0.080(6) 0.058(5) 0.001(4) -0.028(4) -0.024(5)
O5 0.101(8) 0.092(8) 0.075(7) -0.009(6) -0.018(6) -0.043(7)
C47 0.105(7) 0.131(7) 0.094(6) -0.042(6) -0.001(5) -0.069(6)
O5A 0.112(10) 0.156(12) 0.111(10) -0.047(9) 0.003(9) -0.078(9)
C47A 0.105(7) 0.131(7) 0.094(6) -0.042(6) -0.001(5) -0.069(6)
C5 0.044(4) 0.037(3) 0.032(3) -0.006(3) -0.013(3) -0.002(3)
N2 0.041(3) 0.030(3) 0.033(3) 0.005(2) -0.016(2) 0.001(2)
C6 0.052(4) 0.033(3) 0.035(3) 0.000(3) -0.019(3) -0.007(3)
C7 0.066(5) 0.036(4) 0.033(3) -0.004(3) -0.019(3) 0.003(3)
C8 0.060(4) 0.035(3) 0.036(3) 0.002(3) -0.016(3) -0.007(3)
C9 0.047(4) 0.032(3) 0.030(3) 0.006(2) -0.018(3) -0.005(3)
C10 0.048(4) 0.034(3) 0.038(3) 0.001(3) -0.026(3) -0.009(3)
N3 0.043(3) 0.034(3) 0.040(3) 0.001(2) -0.018(2) -0.009(2)
C11 0.039(3) 0.033(3) 0.034(3) 0.007(2) -0.017(3) -0.012(3)
C12 0.046(4) 0.028(3) 0.034(3) 0.002(2) -0.017(3) -0.008(3)
C13 0.042(4) 0.033(3) 0.041(3) -0.003(3) -0.016(3) -0.007(3)
C14 0.040(3) 0.025(3) 0.042(3) 0.001(2) -0.014(3) -0.005(3)
C15 0.043(4) 0.024(3) 0.046(3) -0.001(3) -0.015(3) -0.005(3)
C22 0.050(4) 0.038(3) 0.039(3) -0.004(3) -0.014(3) -0.003(3)
C23 0.050(4) 0.039(4) 0.038(3) 0.001(3) -0.009(3) -0.012(3)
C24 0.048(4) 0.053(4) 0.058(4) -0.018(4) -0.003(3) -0.014(4)
C25 0.048(5) 0.051(5) 0.076(6) -0.015(4) -0.001(4) -0.002(4)
C26 0.054(5) 0.071(6) 0.073(6) -0.002(5) -0.025(4) 0.002(4)
C27 0.059(5) 0.059(5) 0.056(4) -0.011(4) -0.025(4) 0.004(4)
C28 0.046(4) 0.029(3) 0.035(3) 0.003(2) -0.020(3) -0.006(3)
C29 0.053(4) 0.039(4) 0.044(4) 0.005(3) -0.024(3) -0.013(3)
C30 0.051(4) 0.047(4) 0.049(4) 0.010(3) -0.019(3) -0.013(3)
C31 0.061(5) 0.045(4) 0.038(3) 0.009(3) -0.015(3) -0.008(4)
C32 0.055(4) 0.049(4) 0.041(4) 0.009(3) -0.027(3) -0.008(3)
C33 0.048(4) 0.036(3) 0.041(3) 0.007(3) -0.021(3) -0.005(3)
C34 0.044(4) 0.034(3) 0.037(3) 0.001(3) -0.018(3) -0.005(3)
C35 0.048(4) 0.035(3) 0.052(4) 0.004(3) -0.019(3) -0.010(3)
C36 0.044(4) 0.051(4) 0.053(4) -0.001(3) -0.016(3) -0.007(3)
C37 0.047(4) 0.047(4) 0.053(4) -0.008(3) -0.023(3) 0.005(3)
C38 0.056(5) 0.038(4) 0.060(4) -0.007(3) -0.026(4) -0.004(3)
C39 0.052(4) 0.036(4) 0.060(4) -0.001(3) -0.021(3) -0.010(3)
C40 0.074(5) 0.032(3) 0.040(4) 0.002(3) -0.020(3) -0.009(3)
C41 0.098(7) 0.035(4) 0.042(4) 0.006(3) -0.023(4) -0.007(4)
C42 0.117(8) 0.029(4) 0.044(4) 0.010(3) -0.025(4) -0.010(4)
C43 0.085(6) 0.046(4) 0.038(4) 0.012(3) -0.016(4) -0.015(4)
C44 0.098(7) 0.063(5) 0.038(4) 0.001(4) -0.013(4) -0.034(5)
C45 0.100(7) 0.047(4) 0.038(4) 0.004(3) -0.013(4) -0.033(4)


#==============================================================================
# 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
Re1A O2A 1.671(5) . ?
Re1A O3A 2.031(5) . ?
Re1A N3 2.032(5) . ?
Re1A N4 2.110(6) . ?
Re1A N2 2.113(5) . ?
Re1A C3A 2.245(9) . ?
O3A C3A 1.415(11) . ?
O1A C1A 1.234(11) . ?
C1A N1A 1.392(11) . ?
C1A C2A 1.466(12) . ?
C2A C20 1.365(16) . ?
C2A C3A 1.432(11) . ?
C3A C4A 1.434(12) . ?
C4A C5 1.380(12) . ?
C4A N1A 1.400(12) . ?
N1A C21A 1.390(12) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N4 C16 1.375(9) . ?
N4 C19 1.380(8) . ?
C16 C15 1.375(11) . ?
C16 C17 1.427(10) . ?
C17 C18 1.334(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(15) . ?
C20 C40 1.522(13) . ?
Re1B O2B 1.684(16) . ?
Re1B O3B 2.014(15) . ?
Re1B N1 2.05(4) . ?
Re1B N2 2.073(5) . ?
Re1B N3 2.161(6) . ?
Re1B C18B 2.237(19) . ?
O3B C18B 1.423(19) . ?
O1B C16B 1.229(19) . ?
C16B N4B 1.37(2) . ?
C16B C17B 1.47(2) . ?
C17B C20B 1.24(7) . ?
C17B C18B 1.44(2) . ?
C18B C19B 1.42(2) . ?
C19B N4B 1.42(2) . ?
C19B C15 1.51(3) . ?
N4B C21B 1.37(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C20B C40 1.33(7) . ?
C20B C1 1.53(7) . ?
N1 C1 1.375(17) . ?
N1 C4 1.378(17) . ?
C1 C2 1.424(18) . ?
C2 C3 1.34(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.50(4) . ?
O4 C46 1.352(12) . ?
O4 H4 0.8400 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O4A H4A 0.8400 . ?
O5 C47 1.490(15) . ?
O5 H5 0.8400 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O5A H5A 0.8400 . ?
C5 C6 1.408(9) . ?
C5 C22 1.494(9) . ?
N2 C9 1.377(8) . ?
N2 C6 1.382(8) . ?
C6 C7 1.436(9) . ?
C7 C8 1.353(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(9) . ?
C10 C11 1.405(8) . ?
C10 C28 1.499(8) . ?
N3 C11 1.392(7) . ?
N3 C14 1.405(8) . ?
C11 C12 1.412(8) . ?
C12 C13 1.370(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(8) . ?
C15 C34 1.489(9) . ?
C22 C23 1.373(9) . ?
C22 C27 1.397(10) . ?
C23 C24 1.375(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.388(8) . ?
C28 C29 1.397(9) . ?
C29 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.390(9) . ?
C34 C35 1.404(9) . ?
C35 C36 1.389(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.361(10) . ?
C40 C45 1.401(10) . ?
C41 C42 1.402(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Re1A O3A 142.8(2) . . ?
O2A Re1A N3 106.5(2) . . ?
O3A Re1A N3 110.7(2) . . ?
O2A Re1A N4 101.2(2) . . ?
O3A Re1A N4 80.4(2) . . ?
N3 Re1A N4 87.6(2) . . ?
O2A Re1A N2 101.1(2) . . ?
O3A Re1A N2 80.0(2) . . ?
N3 Re1A N2 88.8(2) . . ?
N4 Re1A N2 157.4(2) . . ?
O2A Re1A C3A 104.6(3) . . ?
O3A Re1A C3A 38.2(3) . . ?
N3 Re1A C3A 148.9(3) . . ?
N4 Re1A C3A 86.5(3) . . ?
N2 Re1A C3A 85.1(3) . . ?
C3A O3A Re1A 79.1(4) . . ?
O1A C1A N1A 121.9(9) . . ?
O1A C1A C2A 130.0(9) . . ?
N1A C1A C2A 108.1(7) . . ?
C20 C2A C3A 127.5(9) . . ?
C20 C2A C1A 126.6(9) . . ?
C3A C2A C1A 105.4(7) . . ?
O3A C3A C2A 121.6(9) . . ?
O3A C3A C4A 125.6(9) . . ?
C2A C3A C4A 109.0(8) . . ?
O3A C3A Re1A 62.7(4) . . ?
C2A C3A Re1A 114.2(6) . . ?
C4A C3A Re1A 114.3(7) . . ?
C5 C4A N1A 126.8(10) . . ?
C5 C4A C3A 126.1(10) . . ?
N1A C4A C3A 107.1(7) . . ?
C21A N1A C1A 121.5(8) . . ?
C21A N1A C4A 127.7(8) . . ?
C1A N1A C4A 110.3(7) . . ?
N1A C21A H21A 109.5 . . ?
N1A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N1A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C16 N4 C19 107.8(6) . . ?
C16 N4 Re1A 124.8(5) . . ?
C19 N4 Re1A 127.5(5) . . ?
N4 C16 C15 126.9(7) . . ?
N4 C16 C17 107.6(7) . . ?
C15 C16 C17 125.5(8) . . ?
C18 C17 C16 108.5(7) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
C17 C18 C19 107.7(7) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C20 125.2(8) . . ?
N4 C19 C18 108.0(7) . . ?
C20 C19 C18 126.6(8) . . ?
C2A C20 C19 124.2(9) . . ?
C2A C20 C40 119.6(10) . . ?
C19 C20 C40 116.1(9) . . ?
O2B Re1B O3B 143.3(10) . . ?
O2B Re1B N1 101.2(17) . . ?
O3B Re1B N1 77.6(14) . . ?
O2B Re1B N2 104.7(9) . . ?
O3B Re1B N2 112.0(6) . . ?
N1 Re1B N2 95.1(14) . . ?
O2B Re1B N3 98.6(10) . . ?
O3B Re1B N3 82.5(7) . . ?
N1 Re1B N3 159.0(13) . . ?
N2 Re1B N3 86.5(2) . . ?
O2B Re1B C18B 104.7(10) . . ?
O3B Re1B C18B 38.7(6) . . ?
N1 Re1B C18B 82.5(14) . . ?
N2 Re1B C18B 150.5(7) . . ?
N3 Re1B C18B 85.9(9) . . ?
C18B O3B Re1B 79.2(10) . . ?
O1B C16B N4B 122(2) . . ?
O1B C16B C17B 128(2) . . ?
N4B C16B C17B 109.7(17) . . ?
C20B C17B C18B 140(4) . . ?
C20B C17B C16B 116(4) . . ?
C18B C17B C16B 104.3(17) . . ?
O3B C18B C19B 128(2) . . ?
O3B C18B C17B 119(2) . . ?
C19B C18B C17B 109.5(17) . . ?
O3B C18B Re1B 62.2(9) . . ?
C19B C18B Re1B 114(2) . . ?
C17B C18B Re1B 113.2(17) . . ?
C18B C19B N4B 107.0(18) . . ?
C18B C19B C15 126(2) . . ?
N4B C19B C15 126.8(19) . . ?
C16B N4B C21B 132(2) . . ?
C16B N4B C19B 109.3(17) . . ?
C21B N4B C19B 118(2) . . ?
N4B C21B H21D 109.5 . . ?
N4B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N4B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C17B C20B C40 125(6) . . ?
C17B C20B C1 112(5) . . ?
C40 C20B C1 120(5) . . ?
C1 N1 C4 108(2) . . ?
C1 N1 Re1B 134(3) . . ?
C4 N1 Re1B 119(3) . . ?
N1 C1 C2 108.2(17) . . ?
N1 C1 C20B 125(4) . . ?
C2 C1 C20B 127(4) . . ?
C3 C2 C1 108.1(15) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 108.1(15) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C3 108.0(17) . . ?
N1 C4 C5 131(4) . . ?
C3 C4 C5 121(4) . . ?
C46 O4 H4 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O5 H5 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C4A C5 C6 121.8(7) . . ?
C4A C5 C22 120.0(7) . . ?
C6 C5 C22 118.2(6) . . ?
C6 C5 C4 121(2) . . ?
C22 C5 C4 121(2) . . ?
C9 N2 C6 107.2(5) . . ?
C9 N2 Re1B 125.0(4) . . ?
C6 N2 Re1B 118.8(4) . . ?
C9 N2 Re1A 125.4(4) . . ?
C6 N2 Re1A 126.9(4) . . ?
N2 C6 C5 127.2(6) . . ?
N2 C6 C7 108.4(6) . . ?
C5 C6 C7 124.4(6) . . ?
C8 C7 C6 107.4(6) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.9(6) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 125.7(5) . . ?
N2 C9 C8 109.0(5) . . ?
C10 C9 C8 125.3(6) . . ?
C9 C10 C11 124.9(6) . . ?
C9 C10 C28 118.3(5) . . ?
C11 C10 C28 116.8(6) . . ?
C11 N3 C14 106.2(5) . . ?
C11 N3 Re1A 124.5(4) . . ?
C14 N3 Re1A 123.9(4) . . ?
C11 N3 Re1B 125.1(4) . . ?
C14 N3 Re1B 128.6(4) . . ?
N3 C11 C10 125.5(6) . . ?
N3 C11 C12 109.1(5) . . ?
C10 C11 C12 125.5(5) . . ?
C13 C12 C11 108.0(5) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 107.8(6) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 N3 125.3(6) . . ?
C15 C14 C13 125.8(6) . . ?
N3 C14 C13 108.8(5) . . ?
C16 C15 C14 124.0(7) . . ?
C16 C15 C34 118.4(6) . . ?
C14 C15 C34 117.6(6) . . ?
C14 C15 C19B 121.9(12) . . ?
C34 C15 C19B 120.6(12) . . ?
C23 C22 C27 119.0(7) . . ?
C23 C22 C5 120.7(6) . . ?
C27 C22 C5 120.2(6) . . ?
C22 C23 C24 121.6(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.9(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 119.8(7) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C33 C28 C29 119.0(6) . . ?
C33 C28 C10 120.1(6) . . ?
C29 C28 C10 120.9(5) . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C39 C34 C35 119.1(6) . . ?
C39 C34 C15 120.9(6) . . ?
C35 C34 C15 120.0(6) . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.9(7) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.2(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.5(7) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C20B C40 C41 111(2) . . ?
C20B C40 C45 129(2) . . ?
C41 C40 C45 119.5(7) . . ?
C41 C40 C20 121.8(7) . . ?
C45 C40 C20 118.6(7) . . ?
C40 C41 C42 120.6(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 119.6(7) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 119.7(7) . . ?
C44 C45 H45 120.2 . . ?
C40 C45 H45 120.2 . . ?

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
O2A Re1A O3A C3A -0.6(7) . . . . ?
N3 Re1A O3A C3A 179.7(5) . . . . ?
N4 Re1A O3A C3A -96.6(5) . . . . ?
N2 Re1A O3A C3A 94.8(5) . . . . ?
O1A C1A C2A C20 3.2(13) . . . . ?
N1A C1A C2A C20 -174.6(9) . . . . ?
O1A C1A C2A C3A 176.1(8) . . . . ?
N1A C1A C2A C3A -1.7(8) . . . . ?
Re1A O3A C3A C2A 102.9(8) . . . . ?
Re1A O3A C3A C4A -101.5(10) . . . . ?
C20 C2A C3A O3A -25.6(13) . . . . ?
C1A C2A C3A O3A 161.6(7) . . . . ?
C20 C2A C3A C4A 175.2(10) . . . . ?
C1A C2A C3A C4A 2.4(10) . . . . ?
C20 C2A C3A Re1A 46.2(12) . . . . ?
C1A C2A C3A Re1A -126.7(7) . . . . ?
O2A Re1A C3A O3A 179.6(4) . . . . ?
N3 Re1A C3A O3A -0.6(9) . . . . ?
N4 Re1A C3A O3A 78.9(5) . . . . ?
N2 Re1A C3A O3A -80.1(5) . . . . ?
O2A Re1A C3A C2A 65.2(8) . . . . ?
N3 Re1A C3A C2A -115.0(7) . . . . ?
O3A Re1A C3A C2A -114.4(10) . . . . ?
N4 Re1A C3A C2A -35.6(7) . . . . ?
N2 Re1A C3A C2A 165.5(8) . . . . ?
O2A Re1A C3A C4A -61.2(8) . . . . ?
N3 Re1A C3A C4A 118.6(8) . . . . ?
O3A Re1A C3A C4A 119.2(10) . . . . ?
N4 Re1A C3A C4A -162.0(8) . . . . ?
N2 Re1A C3A C4A 39.1(8) . . . . ?
O3A C3A C4A C5 21.1(19) . . . . ?
C2A C3A C4A C5 179.2(13) . . . . ?
Re1A C3A C4A C5 -51.8(16) . . . . ?
O3A C3A C4A N1A -160.3(10) . . . . ?
C2A C3A C4A N1A -2.2(13) . . . . ?
Re1A C3A C4A N1A 126.7(9) . . . . ?
O1A C1A N1A C21A -4.7(11) . . . . ?
C2A C1A N1A C21A 173.3(8) . . . . ?
O1A C1A N1A C4A -177.7(9) . . . . ?
C2A C1A N1A C4A 0.3(11) . . . . ?
C5 C4A N1A C1A 179.7(12) . . . . ?
C3A C4A N1A C1A 1.1(13) . . . . ?
C5 C4A N1A C21A 7(2) . . . . ?
C3A C4A N1A C21A -171.2(9) . . . . ?
O2A Re1A N4 C16 90.9(7) . . . . ?
N3 Re1A N4 C16 -15.5(6) . . . . ?
O3A Re1A N4 C16 -127.0(7) . . . . ?
N2 Re1A N4 C16 -96.5(9) . . . . ?
C3A Re1A N4 C16 -164.8(7) . . . . ?
O2A Re1A N4 C19 -89.4(7) . . . . ?
N3 Re1A N4 C19 164.2(7) . . . . ?
O3A Re1A N4 C19 52.8(7) . . . . ?
N2 Re1A N4 C19 83.2(9) . . . . ?
C3A Re1A N4 C19 14.9(7) . . . . ?
C19 N4 C16 C15 179.7(10) . . . . ?
Re1A N4 C16 C15 -0.5(13) . . . . ?
C19 N4 C16 C17 1.9(9) . . . . ?
Re1A N4 C16 C17 -178.3(6) . . . . ?
C15 C16 C17 C18 177.0(10) . . . . ?
N4 C16 C17 C18 -5.2(10) . . . . ?
C16 C17 C18 C19 6.2(10) . . . . ?
C16 N4 C19 C20 -174.3(9) . . . . ?
Re1A N4 C19 C20 5.9(12) . . . . ?
C16 N4 C19 C18 1.8(9) . . . . ?
Re1A N4 C19 C18 -178.0(6) . . . . ?
C17 C18 C19 N4 -5.1(10) . . . . ?
C17 C18 C19 C20 170.9(9) . . . . ?
C3A C2A C20 C19 -19.8(15) . . . . ?
C1A C2A C20 C19 151.5(10) . . . . ?
C3A C2A C20 C40 164.2(9) . . . . ?
C1A C2A C20 C40 -24.4(13) . . . . ?
N4 C19 C20 C2A -11.7(15) . . . . ?
C18 C19 C20 C2A 173.0(9) . . . . ?
N4 C19 C20 C40 164.4(9) . . . . ?
C18 C19 C20 C40 -10.9(14) . . . . ?
O2B Re1B O3B C18B -2(3) . . . . ?
N1 Re1B O3B C18B -93.2(19) . . . . ?
N2 Re1B O3B C18B 176.0(14) . . . . ?
N3 Re1B O3B C18B 92.7(15) . . . . ?
O1B C16B C17B C20B 2(3) . . . . ?
N4B C16B C17B C20B -179(3) . . . . ?
O1B C16B C17B C18B -178.0(19) . . . . ?
N4B C16B C17B C18B 0(3) . . . . ?
Re1B O3B C18B C19B -99(3) . . . . ?
Re1B O3B C18B C17B 102(2) . . . . ?
C20B C17B C18B O3B -21(5) . . . . ?
C16B C17B C18B O3B 159.5(19) . . . . ?
C20B C17B C18B C19B 177(4) . . . . ?
C16B C17B C18B C19B -3(3) . . . . ?
C20B C17B C18B Re1B 49(5) . . . . ?
C16B C17B C18B Re1B -130.7(16) . . . . ?
O2B Re1B C18B O3B 178.7(17) . . . . ?
N1 Re1B C18B O3B 80.2(19) . . . . ?
N2 Re1B C18B O3B -8(3) . . . . ?
N3 Re1B C18B O3B -83.4(14) . . . . ?
O2B Re1B C18B C19B -59(2) . . . . ?
O3B Re1B C18B C19B 122(3) . . . . ?
N1 Re1B C18B C19B -158(3) . . . . ?
N2 Re1B C18B C19B 115(2) . . . . ?
N3 Re1B C18B C19B 39(2) . . . . ?
O2B Re1B C18B C17B 67(2) . . . . ?
O3B Re1B C18B C17B -112(2) . . . . ?
N1 Re1B C18B C17B -32(2) . . . . ?
N2 Re1B C18B C17B -119.7(18) . . . . ?
N3 Re1B C18B C17B 164.6(17) . . . . ?
O3B C18B C19B N4B -156(3) . . . . ?
C17B C18B C19B N4B 4(4) . . . . ?
Re1B C18B C19B N4B 131(3) . . . . ?
O3B C18B C19B C15 20(6) . . . . ?
C17B C18B C19B C15 180(3) . . . . ?
Re1B C18B C19B C15 -53(5) . . . . ?
O1B C16B N4B C21B -7(5) . . . . ?
C17B C16B N4B C21B 174(4) . . . . ?
O1B C16B N4B C19B -180(2) . . . . ?
C17B C16B N4B C19B 2(4) . . . . ?
C18B C19B N4B C16B -4(4) . . . . ?
C15 C19B N4B C16B -180(4) . . . . ?
C18B C19B N4B C21B -177(4) . . . . ?
C15 C19B N4B C21B 7(6) . . . . ?
C18B C17B C20B C40 170(4) . . . . ?
C16B C17B C20B C40 -11(5) . . . . ?
C18B C17B C20B C1 -23(6) . . . . ?
C16B C17B C20B C1 156(3) . . . . ?
O2B Re1B N1 C1 -86(4) . . . . ?
O3B Re1B N1 C1 56(3) . . . . ?
N2 Re1B N1 C1 168(3) . . . . ?
N3 Re1B N1 C1 74(6) . . . . ?
C18B Re1B N1 C1 17(4) . . . . ?
O2B Re1B N1 C4 94(3) . . . . ?
O3B Re1B N1 C4 -123(3) . . . . ?
N2 Re1B N1 C4 -11(3) . . . . ?
N3 Re1B N1 C4 -105(5) . . . . ?
C18B Re1B N1 C4 -162(3) . . . . ?
C4 N1 C1 C2 0(2) . . . . ?
Re1B N1 C1 C2 -180(4) . . . . ?
C4 N1 C1 C20B -180(3) . . . . ?
Re1B N1 C1 C20B 1(5) . . . . ?
C17B C20B C1 N1 -8(4) . . . . ?
C40 C20B C1 N1 160(4) . . . . ?
C17B C20B C1 C2 173(4) . . . . ?
C40 C20B C1 C2 -19(5) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
C20B C1 C2 C3 178(3) . . . . ?
C1 C2 C3 C4 2(4) . . . . ?
C1 N1 C4 C3 2(4) . . . . ?
Re1B N1 C4 C3 -179(4) . . . . ?
C1 N1 C4 C5 175(6) . . . . ?
Re1B N1 C4 C5 -6(7) . . . . ?
C2 C3 C4 N1 -2(5) . . . . ?
C2 C3 C4 C5 -176(5) . . . . ?
N1A C4A C5 C6 -155.9(11) . . . . ?
C3A C4A C5 C6 22.3(19) . . . . ?
N1A C4A C5 C22 26(2) . . . . ?
C3A C4A C5 C22 -156.1(10) . . . . ?
N1 C4 C5 C6 10(7) . . . . ?
C3 C4 C5 C6 -177(4) . . . . ?
N1 C4 C5 C22 -170(4) . . . . ?
C3 C4 C5 C22 3(7) . . . . ?
O2B Re1B N2 C9 70.1(12) . . . . ?
O3B Re1B N2 C9 -108.7(9) . . . . ?
N1 Re1B N2 C9 171.8(14) . . . . ?
N3 Re1B N2 C9 -28.6(5) . . . . ?
C18B Re1B N2 C9 -103.5(18) . . . . ?
O2B Re1B N2 C6 -73.1(12) . . . . ?
O3B Re1B N2 C6 108.1(9) . . . . ?
N1 Re1B N2 C6 28.6(14) . . . . ?
N3 Re1B N2 C6 -171.2(5) . . . . ?
C18B Re1B N2 C6 113.3(18) . . . . ?
O2B Re1B N2 Re1A 168.8(11) . . . . ?
O3B Re1B N2 Re1A -10.0(8) . . . . ?
N1 Re1B N2 Re1A -89.5(13) . . . . ?
N3 Re1B N2 Re1A 70.3(2) . . . . ?
C18B Re1B N2 Re1A -4.8(17) . . . . ?
O2A Re1A N2 C9 -98.8(5) . . . . ?
N3 Re1A N2 C9 7.9(5) . . . . ?
O3A Re1A N2 C9 119.1(6) . . . . ?
N4 Re1A N2 C9 88.6(8) . . . . ?
C3A Re1A N2 C9 157.2(6) . . . . ?
O2A Re1A N2 C6 89.7(6) . . . . ?
N3 Re1A N2 C6 -163.6(6) . . . . ?
O3A Re1A N2 C6 -52.4(6) . . . . ?
N4 Re1A N2 C6 -82.9(8) . . . . ?
C3A Re1A N2 C6 -14.3(6) . . . . ?
O2A Re1A N2 Re1B 164.7(2) . . . . ?
N3 Re1A N2 Re1B -88.7(2) . . . . ?
O3A Re1A N2 Re1B 22.5(2) . . . . ?
N4 Re1A N2 Re1B -7.9(6) . . . . ?
C3A Re1A N2 Re1B 60.6(3) . . . . ?
C9 N2 C6 C5 177.5(7) . . . . ?
Re1B N2 C6 C5 -33.4(9) . . . . ?
Re1A N2 C6 C5 -9.7(10) . . . . ?
C9 N2 C6 C7 0.2(7) . . . . ?
Re1B N2 C6 C7 149.3(5) . . . . ?
Re1A N2 C6 C7 173.0(5) . . . . ?
C4A C5 C6 N2 14.1(14) . . . . ?
C22 C5 C6 N2 -167.5(6) . . . . ?
C4 C5 C6 N2 13(3) . . . . ?
C4A C5 C6 C7 -169.0(11) . . . . ?
C22 C5 C6 C7 9.5(10) . . . . ?
C4 C5 C6 C7 -170(3) . . . . ?
N2 C6 C7 C8 0.0(8) . . . . ?
C5 C6 C7 C8 -177.4(7) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C6 N2 C9 C10 178.0(6) . . . . ?
Re1B N2 C9 C10 31.3(9) . . . . ?
Re1A N2 C9 C10 5.1(9) . . . . ?
C6 N2 C9 C8 -0.3(7) . . . . ?
Re1B N2 C9 C8 -147.0(5) . . . . ?
Re1A N2 C9 C8 -173.3(4) . . . . ?
C7 C8 C9 N2 0.4(8) . . . . ?
C7 C8 C9 C10 -178.0(7) . . . . ?
N2 C9 C10 C11 -7.8(11) . . . . ?
C8 C9 C10 C11 170.2(7) . . . . ?
N2 C9 C10 C28 174.7(6) . . . . ?
C8 C9 C10 C28 -7.2(10) . . . . ?
O2A Re1A N3 C11 78.3(5) . . . . ?
O3A Re1A N3 C11 -101.8(5) . . . . ?
N4 Re1A N3 C11 179.4(5) . . . . ?
N2 Re1A N3 C11 -23.0(5) . . . . ?
C3A Re1A N3 C11 -101.5(8) . . . . ?
O2A Re1A N3 C14 -72.1(5) . . . . ?
O3A Re1A N3 C14 107.7(5) . . . . ?
N4 Re1A N3 C14 29.0(5) . . . . ?
N2 Re1A N3 C14 -173.4(5) . . . . ?
C3A Re1A N3 C14 108.1(7) . . . . ?
O2A Re1A N3 Re1B 177.6(2) . . . . ?
O3A Re1A N3 Re1B -2.6(2) . . . . ?
N4 Re1A N3 Re1B -81.3(2) . . . . ?
N2 Re1A N3 Re1B 76.3(2) . . . . ?
C3A Re1A N3 Re1B -2.2(6) . . . . ?
O2B Re1B N3 C11 -91.4(10) . . . . ?
O3B Re1B N3 C11 125.7(8) . . . . ?
N1 Re1B N3 C11 108(4) . . . . ?
N2 Re1B N3 C11 12.5(6) . . . . ?
C18B Re1B N3 C11 164.4(8) . . . . ?
O2B Re1B N3 C14 87.9(10) . . . . ?
O3B Re1B N3 C14 -55.0(8) . . . . ?
N1 Re1B N3 C14 -72(4) . . . . ?
N2 Re1B N3 C14 -168.2(6) . . . . ?
C18B Re1B N3 C14 -16.3(9) . . . . ?
O2B Re1B N3 Re1A 172.9(9) . . . . ?
O3B Re1B N3 Re1A 30.0(6) . . . . ?
N1 Re1B N3 Re1A 13(4) . . . . ?
N2 Re1B N3 Re1A -82.8(2) . . . . ?
C18B Re1B N3 Re1A 68.7(7) . . . . ?
C14 N3 C11 C10 -176.9(6) . . . . ?
Re1A N3 C11 C10 28.3(9) . . . . ?
Re1B N3 C11 C10 2.6(9) . . . . ?
C14 N3 C11 C12 1.9(7) . . . . ?
Re1A N3 C11 C12 -152.9(4) . . . . ?
Re1B N3 C11 C12 -178.7(4) . . . . ?
C9 C10 C11 N3 -10.0(10) . . . . ?
C28 C10 C11 N3 167.5(6) . . . . ?
C9 C10 C11 C12 171.4(6) . . . . ?
C28 C10 C11 C12 -11.1(9) . . . . ?
N3 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 178.0(6) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C11 N3 C14 C15 175.3(6) . . . . ?
Re1A N3 C14 C15 -29.8(9) . . . . ?
Re1B N3 C14 C15 -4.1(10) . . . . ?
C11 N3 C14 C13 -2.4(7) . . . . ?
Re1A N3 C14 C13 152.6(5) . . . . ?
Re1B N3 C14 C13 178.8(5) . . . . ?
C12 C13 C14 C15 -175.7(6) . . . . ?
C12 C13 C14 N3 1.9(8) . . . . ?
N4 C16 C15 C14 10.9(15) . . . . ?
C17 C16 C15 C14 -171.7(8) . . . . ?
N4 C16 C15 C34 -171.3(8) . . . . ?
C17 C16 C15 C34 6.1(13) . . . . ?
N3 C14 C15 C16 5.1(12) . . . . ?
C13 C14 C15 C16 -177.6(8) . . . . ?
N3 C14 C15 C34 -172.7(6) . . . . ?
C13 C14 C15 C34 4.6(10) . . . . ?
N3 C14 C15 C19B 7(3) . . . . ?
C13 C14 C15 C19B -175(2) . . . . ?
N4B C19B C15 C14 -158(3) . . . . ?
C18B C19B C15 C14 26(5) . . . . ?
N4B C19B C15 C34 22(5) . . . . ?
C18B C19B C15 C34 -154(3) . . . . ?
C4A C5 C22 C23 50.4(13) . . . . ?
C6 C5 C22 C23 -128.1(7) . . . . ?
C4 C5 C22 C23 52(3) . . . . ?
C4A C5 C22 C27 -130.6(11) . . . . ?
C6 C5 C22 C27 50.9(10) . . . . ?
C4 C5 C22 C27 -129(3) . . . . ?
C27 C22 C23 C24 -1.3(11) . . . . ?
C5 C22 C23 C24 177.7(7) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -0.4(13) . . . . ?
C24 C25 C26 C27 1.5(14) . . . . ?
C25 C26 C27 C22 -2.4(14) . . . . ?
C23 C22 C27 C26 2.3(13) . . . . ?
C5 C22 C27 C26 -176.7(8) . . . . ?
C9 C10 C28 C33 -58.4(8) . . . . ?
C11 C10 C28 C33 123.9(7) . . . . ?
C9 C10 C28 C29 123.5(7) . . . . ?
C11 C10 C28 C29 -54.2(8) . . . . ?
C33 C28 C29 C30 0.8(10) . . . . ?
C10 C28 C29 C30 179.0(7) . . . . ?
C28 C29 C30 C31 0.6(11) . . . . ?
C29 C30 C31 C32 -1.9(12) . . . . ?
C30 C31 C32 C33 1.8(12) . . . . ?
C31 C32 C33 C28 -0.4(11) . . . . ?
C29 C28 C33 C32 -0.9(10) . . . . ?
C10 C28 C33 C32 -179.1(6) . . . . ?
C16 C15 C34 C39 59.0(10) . . . . ?
C14 C15 C34 C39 -123.0(7) . . . . ?
C19B C15 C34 C39 57(2) . . . . ?
C16 C15 C34 C35 -123.5(8) . . . . ?
C14 C15 C34 C35 54.5(9) . . . . ?
C19B C15 C34 C35 -126(2) . . . . ?
C39 C34 C35 C36 2.4(10) . . . . ?
C15 C34 C35 C36 -175.1(6) . . . . ?
C34 C35 C36 C37 -2.0(11) . . . . ?
C35 C36 C37 C38 0.6(11) . . . . ?
C36 C37 C38 C39 0.4(11) . . . . ?
C35 C34 C39 C38 -1.5(10) . . . . ?
C15 C34 C39 C38 176.1(6) . . . . ?
C37 C38 C39 C34 0.0(11) . . . . ?
C17B C20B C40 C41 -69(5) . . . . ?
C1 C20B C40 C41 125(3) . . . . ?
C17B C20B C40 C45 114(4) . . . . ?
C1 C20B C40 C45 -52(5) . . . . ?
C1 C20B C40 C20 -78(16) . . . . ?
C2A C20 C40 C20B 91(18) . . . . ?
C19 C20 C40 C20B -85(17) . . . . ?
C2A C20 C40 C41 116.5(10) . . . . ?
C19 C20 C40 C41 -59.8(13) . . . . ?
C2A C20 C40 C45 -65.5(13) . . . . ?
C19 C20 C40 C45 118.3(10) . . . . ?
C20B C40 C41 C42 -175(3) . . . . ?
C45 C40 C41 C42 1.2(14) . . . . ?
C20 C40 C41 C42 179.3(10) . . . . ?
C40 C41 C42 C43 -3.8(15) . . . . ?
C41 C42 C43 C44 2.8(15) . . . . ?
C42 C43 C44 C45 0.8(15) . . . . ?
C43 C44 C45 C40 -3.4(15) . . . . ?
C20B C40 C45 C44 178(4) . . . . ?
C41 C40 C45 C44 2.3(14) . . . . ?
C20 C40 C45 C44 -175.8(10) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O1A . . . 2.914(11) 0.840 2.095 164.8 no
O4 H4 O5A . . 2_666 2.64(3) 0.840 2.311 103.6 no
O4A H4A O1A . . . 2.86(4) 0.840 2.041 164.5 no
O5 H5 O2B . . . 2.62(3) 0.840 1.950 135.5 no
O5 H5 O3A . . . 2.760(16) 0.840 1.926 171.9 no
O5A H5A O4 . . 2_666 2.64(3) 0.840 1.909 144.5 no
O5A H5A O4A . . 2_666 2.41(4) 0.840 1.606 158.0 no


data_ReO(NCPO)
_database_code_depnum_ccdc_archive 'CCDC 867529'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H29 N4 O2 Re, 0.5(C6 H6)'
_chemical_formula_sum            'C48 H32 N4 O2 Re'
_chemical_formula_weight         882.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Re Re -1.0185 7.2310 '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'

_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                   11.841(6)
_cell_length_b                   12.438(7)
_cell_length_c                   14.373(7)
_cell_angle_alpha                81.87(2)
_cell_angle_beta                 65.830(18)
_cell_angle_gamma                68.408(14)
_cell_volume                     1795.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4364
_cell_measurement_theta_min      1.5531
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             878
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17251
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7732
_reflns_number_gt                5803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[?^2^(Fo^2^)+(0.0193P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7732
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
C1 C 1.1506(4) 0.7832(4) 0.3781(4) 0.0191(11) Uani 1 1 d . . .
C2 C 1.0256(5) 0.8582(4) 0.3699(4) 0.0197(11) Uani 1 1 d . . .
C3 C 0.9303(4) 0.8930(4) 0.4700(4) 0.0157(10) Uani 1 1 d . . .
C4 C 0.9931(4) 0.8307(4) 0.5375(4) 0.0162(10) Uani 1 1 d . . .
C5 C 0.9332(5) 0.8246(4) 0.6415(4) 0.0178(11) Uani 1 1 d . . .
C6 C 0.8041(5) 0.8987(4) 0.6944(4) 0.0221(11) Uani 1 1 d . . .
C7 C 0.7374(5) 0.9021(4) 0.8038(4) 0.0256(12) Uani 1 1 d . . .
H1 H 0.7689 0.8529 0.8496 0.031 Uiso 1 1 calc R . .
C8 C 0.6203(5) 0.9903(4) 0.8278(4) 0.0254(12) Uani 1 1 d . . .
H2 H 0.5571 1.0128 0.8932 0.030 Uiso 1 1 calc R . .
C9 C 0.6115(5) 1.0421(4) 0.7355(4) 0.0208(11) Uani 1 1 d . . .
C10 C 0.5127(4) 1.1416(4) 0.7271(4) 0.0189(11) Uani 1 1 d . . .
C11 C 0.5064(5) 1.1908(4) 0.6351(4) 0.0182(11) Uani 1 1 d . . .
C12 C 0.4126(5) 1.2987(4) 0.6253(4) 0.0209(11) Uani 1 1 d . . .
H3 H 0.3476 1.3492 0.6781 0.025 Uiso 1 1 calc R . .
C13 C 0.4354(5) 1.3140(4) 0.5257(4) 0.0232(12) Uani 1 1 d . . .
H4 H 0.3882 1.3773 0.4977 0.028 Uiso 1 1 calc R . .
C14 C 0.5430(5) 1.2181(4) 0.4705(4) 0.0188(11) Uani 1 1 d . . .
C15 C 0.5908(4) 1.1988(4) 0.3645(4) 0.0172(10) Uani 1 1 d . . .
C16 C 0.6991(5) 1.1058(4) 0.3142(4) 0.0180(10) Uani 1 1 d . . .
C17 C 0.7529(5) 1.0845(5) 0.2079(4) 0.0234(12) Uani 1 1 d . . .
H5 H 0.7160 1.1263 0.1622 0.028 Uiso 1 1 calc R . .
C18 C 0.8658(5) 0.9941(4) 0.1840(4) 0.0219(11) Uani 1 1 d . . .
H6 H 0.9194 0.9609 0.1196 0.026 Uiso 1 1 calc R . .
C19 C 0.8888(5) 0.9581(4) 0.2751(4) 0.0184(11) Uani 1 1 d . . .
C20 C 1.0063(4) 0.8765(4) 0.2796(4) 0.0186(11) Uani 1 1 d . . .
N1 N 1.1262(4) 0.7687(4) 0.4807(3) 0.0203(9) Uani 1 1 d . . .
N2 N 0.7227(4) 0.9820(3) 0.6540(3) 0.0192(9) Uani 1 1 d . . .
N3 N 0.5908(4) 1.1426(4) 0.5380(3) 0.0197(9) Uani 1 1 d . . .
N4 N 0.7834(4) 1.0239(3) 0.3565(3) 0.0172(9) Uani 1 1 d . . .
O1 O 1.2617(3) 0.7407(3) 0.3080(3) 0.0289(9) Uani 1 1 d . . .
C21 C 1.2300(5) 0.6952(5) 0.5118(4) 0.0294(13) Uani 1 1 d . . .
H7 H 1.2165 0.6229 0.5348 0.044 Uiso 1 1 calc R . .
H8 H 1.2299 0.7319 0.5662 0.044 Uiso 1 1 calc R . .
H9 H 1.3131 0.6814 0.4551 0.044 Uiso 1 1 calc R . .
Re1 Re 0.730204(19) 0.976813(17) 0.507861(15) 0.01815(7) Uani 1 1 d . . .
C22 C 0.9997(4) 0.7391(4) 0.7046(4) 0.0182(11) Uani 1 1 d . . .
C23 C 1.0494(5) 0.7722(5) 0.7636(4) 0.0229(11) Uani 1 1 d . . .
H10 H 1.0388 0.8497 0.7671 0.027 Uiso 1 1 calc R . .
C24 C 1.1150(5) 0.6904(5) 0.8176(4) 0.0282(13) Uani 1 1 d . . .
H11 H 1.1476 0.7137 0.8572 0.034 Uiso 1 1 calc R . .
C25 C 1.1323(5) 0.5752(5) 0.8131(4) 0.0283(13) Uani 1 1 d . . .
H12 H 1.1786 0.5204 0.8477 0.034 Uiso 1 1 calc R . .
C26 C 1.0799(5) 0.5421(5) 0.7563(4) 0.0284(13) Uani 1 1 d . . .
H13 H 1.0889 0.4649 0.7542 0.034 Uiso 1 1 calc R . .
C27 C 1.0141(5) 0.6235(4) 0.7026(4) 0.0226(12) Uani 1 1 d . . .
H14 H 0.9792 0.6005 0.6648 0.027 Uiso 1 1 calc R . .
C28 C 0.4077(5) 1.2049(4) 0.8225(4) 0.0228(11) Uani 1 1 d . . .
C29 C 0.4390(5) 1.2656(4) 0.8768(4) 0.0239(12) Uani 1 1 d . . .
H15 H 0.5247 1.2654 0.8545 0.029 Uiso 1 1 calc R . .
C30 C 0.3424(5) 1.3262(5) 0.9640(4) 0.0290(13) Uani 1 1 d . . .
H16 H 0.3633 1.3682 0.9994 0.035 Uiso 1 1 calc R . .
C31 C 0.2162(5) 1.3255(5) 0.9991(4) 0.0313(13) Uani 1 1 d . . .
H17 H 0.1524 1.3656 1.0585 0.038 Uiso 1 1 calc R . .
C32 C 0.1841(5) 1.2649(5) 0.9459(4) 0.0356(14) Uani 1 1 d . . .
H18 H 0.0987 1.2640 0.9694 0.043 Uiso 1 1 calc R . .
C33 C 0.2791(5) 1.2060(5) 0.8579(4) 0.0306(13) Uani 1 1 d . . .
H19 H 0.2569 1.1664 0.8216 0.037 Uiso 1 1 calc R . .
C34 C 0.5193(5) 1.2838(4) 0.3074(4) 0.0219(11) Uani 1 1 d . . .
C35 C 0.4475(5) 1.2523(5) 0.2643(4) 0.0247(12) Uani 1 1 d . . .
H20 H 0.4458 1.1773 0.2721 0.030 Uiso 1 1 calc R . .
C36 C 0.3809(5) 1.3305(5) 0.2116(4) 0.0335(14) Uani 1 1 d . . .
H21 H 0.3335 1.3087 0.1843 0.040 Uiso 1 1 calc R . .
C37 C 0.3835(5) 1.4426(5) 0.1984(4) 0.0378(16) Uani 1 1 d . . .
H22 H 0.3395 1.4950 0.1610 0.045 Uiso 1 1 calc R . .
C38 C 0.4511(5) 1.4762(5) 0.2405(4) 0.0377(15) Uani 1 1 d . . .
H23 H 0.4509 1.5518 0.2333 0.045 Uiso 1 1 calc R . .
C39 C 0.5199(5) 1.3959(5) 0.2941(4) 0.0283(13) Uani 1 1 d . . .
H24 H 0.5670 1.4183 0.3214 0.034 Uiso 1 1 calc R . .
C40 C 1.1036(5) 0.8104(4) 0.1837(4) 0.0219(11) Uani 1 1 d . . .
C41 C 1.0822(5) 0.7189(4) 0.1578(4) 0.0271(12) Uani 1 1 d . . .
H25 H 1.0095 0.6987 0.2006 0.033 Uiso 1 1 calc R . .
C42 C 1.1689(6) 0.6570(5) 0.0680(5) 0.0386(15) Uani 1 1 d . . .
H26 H 1.1534 0.5962 0.0502 0.046 Uiso 1 1 calc R . .
C43 C 1.2779(6) 0.6856(6) 0.0050(4) 0.0452(19) Uani 1 1 d . . .
H27 H 1.3368 0.6430 -0.0544 0.054 Uiso 1 1 calc R . .
C44 C 1.2997(5) 0.7771(6) 0.0301(5) 0.0442(18) Uani 1 1 d . . .
H28 H 1.3724 0.7970 -0.0132 0.053 Uiso 1 1 calc R . .
C45 C 1.2138(5) 0.8392(5) 0.1192(4) 0.0321(14) Uani 1 1 d . . .
H29 H 1.2293 0.9003 0.1362 0.039 Uiso 1 1 calc R . .
O2 O 0.6677(3) 0.8751(3) 0.5119(3) 0.0253(8) Uani 1 1 d . . .
C46 C 1.0688(5) 0.5516(5) 0.4158(4) 0.0260(12) Uani 1 1 d . . .
H30 H 1.1152 0.5862 0.3587 0.031 Uiso 1 1 calc R . .
C47 C 0.9340(5) 0.6014(4) 0.4636(4) 0.0268(12) Uani 1 1 d . . .
H31 H 0.8899 0.6701 0.4390 0.032 Uiso 1 1 calc R . .
C48 C 0.8644(5) 0.5504(5) 0.5472(4) 0.0281(13) Uani 1 1 d . . .
H32 H 0.7733 0.5838 0.5789 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.018(2) 0.016(3) 0.024(3) 0.000(2) -0.005(2) -0.009(2)
C2 0.019(2) 0.015(3) 0.030(3) 0.003(2) -0.013(2) -0.009(2)
C3 0.016(2) 0.018(3) 0.018(3) 0.003(2) -0.008(2) -0.010(2)
C4 0.016(2) 0.014(2) 0.022(3) 0.002(2) -0.008(2) -0.008(2)
C5 0.020(2) 0.017(3) 0.021(3) -0.001(2) -0.011(2) -0.007(2)
C6 0.027(3) 0.016(3) 0.029(3) 0.002(2) -0.016(2) -0.009(2)
C7 0.036(3) 0.019(3) 0.021(3) 0.004(2) -0.013(2) -0.007(2)
C8 0.030(3) 0.022(3) 0.021(3) -0.002(2) -0.008(2) -0.007(2)
C9 0.024(3) 0.022(3) 0.015(3) -0.004(2) -0.004(2) -0.009(2)
C10 0.018(3) 0.024(3) 0.015(3) 0.000(2) -0.005(2) -0.009(2)
C11 0.021(3) 0.016(3) 0.020(3) -0.001(2) -0.007(2) -0.010(2)
C12 0.019(3) 0.017(3) 0.023(3) 0.000(2) -0.008(2) -0.003(2)
C13 0.018(2) 0.023(3) 0.023(3) -0.001(2) -0.006(2) -0.003(2)
C14 0.018(2) 0.023(3) 0.021(3) 0.003(2) -0.012(2) -0.010(2)
C15 0.016(2) 0.015(3) 0.021(3) -0.001(2) -0.006(2) -0.006(2)
C16 0.022(3) 0.017(3) 0.014(3) -0.001(2) -0.005(2) -0.007(2)
C17 0.026(3) 0.025(3) 0.023(3) 0.005(2) -0.016(2) -0.008(2)
C18 0.025(3) 0.020(3) 0.018(3) 0.001(2) -0.006(2) -0.008(2)
C19 0.019(2) 0.019(3) 0.019(3) 0.002(2) -0.010(2) -0.008(2)
C20 0.017(2) 0.016(3) 0.022(3) -0.004(2) -0.006(2) -0.007(2)
N1 0.018(2) 0.022(2) 0.018(2) 0.0026(19) -0.0056(18) -0.0069(18)
N2 0.018(2) 0.018(2) 0.017(2) -0.0034(18) -0.0029(17) -0.0045(18)
N3 0.019(2) 0.025(2) 0.016(2) -0.0013(19) -0.0043(18) -0.0119(18)
N4 0.016(2) 0.013(2) 0.023(2) 0.0025(18) -0.0108(18) -0.0036(17)
O1 0.024(2) 0.032(2) 0.027(2) -0.0007(18) -0.0084(17) -0.0074(17)
C21 0.019(3) 0.041(4) 0.030(3) 0.007(3) -0.012(2) -0.012(2)
Re1 0.01973(12) 0.01747(12) 0.01791(12) 0.00024(8) -0.00692(9) -0.00757(9)
C22 0.016(2) 0.014(3) 0.021(3) -0.001(2) -0.005(2) -0.003(2)
C23 0.027(3) 0.024(3) 0.023(3) 0.004(2) -0.012(2) -0.014(2)
C24 0.030(3) 0.037(3) 0.025(3) 0.005(3) -0.017(2) -0.014(3)
C25 0.023(3) 0.033(3) 0.026(3) 0.007(3) -0.011(2) -0.006(2)
C26 0.027(3) 0.019(3) 0.034(3) -0.003(2) -0.009(2) -0.003(2)
C27 0.023(3) 0.020(3) 0.027(3) -0.003(2) -0.011(2) -0.007(2)
C28 0.026(3) 0.022(3) 0.020(3) 0.003(2) -0.008(2) -0.010(2)
C29 0.022(3) 0.026(3) 0.019(3) -0.004(2) -0.004(2) -0.006(2)
C30 0.037(3) 0.026(3) 0.023(3) -0.005(2) -0.010(3) -0.010(3)
C31 0.036(3) 0.026(3) 0.015(3) 0.000(2) -0.004(2) 0.001(3)
C32 0.032(3) 0.040(4) 0.027(3) 0.001(3) -0.002(3) -0.014(3)
C33 0.027(3) 0.035(3) 0.026(3) -0.004(3) -0.002(2) -0.014(3)
C34 0.016(2) 0.025(3) 0.019(3) -0.002(2) -0.004(2) -0.003(2)
C35 0.023(3) 0.032(3) 0.013(3) 0.001(2) -0.002(2) -0.010(2)
C36 0.025(3) 0.045(4) 0.022(3) 0.003(3) -0.012(2) -0.001(3)
C37 0.025(3) 0.042(4) 0.025(3) 0.008(3) -0.007(3) 0.005(3)
C38 0.032(3) 0.024(3) 0.032(4) 0.000(3) 0.004(3) -0.001(3)
C39 0.023(3) 0.021(3) 0.029(3) -0.002(2) -0.003(2) -0.002(2)
C40 0.014(2) 0.023(3) 0.024(3) -0.004(2) -0.008(2) 0.001(2)
C41 0.031(3) 0.024(3) 0.029(3) 0.001(2) -0.012(2) -0.011(2)
C42 0.047(4) 0.032(4) 0.035(4) -0.005(3) -0.024(3) 0.000(3)
C43 0.035(3) 0.058(5) 0.022(3) -0.019(3) -0.017(3) 0.018(3)
C44 0.024(3) 0.073(5) 0.029(4) -0.006(3) -0.009(3) -0.010(3)
C45 0.031(3) 0.049(4) 0.021(3) -0.003(3) -0.008(2) -0.019(3)
O2 0.032(2) 0.029(2) 0.017(2) -0.0084(16) -0.0049(15) -0.0144(17)
C46 0.035(3) 0.027(3) 0.022(3) -0.003(2) -0.005(2) -0.021(3)
C47 0.033(3) 0.018(3) 0.030(3) -0.002(2) -0.015(3) -0.006(2)
C48 0.019(3) 0.035(3) 0.033(3) -0.009(3) -0.013(2) -0.006(2)

_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 1.256(6) . ?
C1 N1 1.380(6) . ?
C1 C2 1.474(7) . ?
C2 C20 1.381(7) . ?
C2 C3 1.420(7) . ?
C3 C4 1.432(6) . ?
C3 Re1 2.070(4) . ?
C4 C5 1.372(7) . ?
C4 N1 1.406(6) . ?
C5 C6 1.405(7) . ?
C5 C22 1.506(7) . ?
C6 N2 1.375(6) . ?
C6 C7 1.441(7) . ?
C7 C8 1.357(7) . ?
C7 H1 0.9300 . ?
C8 C9 1.418(7) . ?
C8 H2 0.9300 . ?
C9 C10 1.386(7) . ?
C9 N2 1.387(6) . ?
C10 C11 1.396(7) . ?
C10 C28 1.495(7) . ?
C11 N3 1.399(6) . ?
C11 C12 1.425(7) . ?
C12 C13 1.342(7) . ?
C12 H3 0.9300 . ?
C13 C14 1.413(7) . ?
C13 H4 0.9300 . ?
C14 N3 1.394(6) . ?
C14 C15 1.413(7) . ?
C15 C16 1.375(7) . ?
C15 C34 1.474(7) . ?
C16 N4 1.406(6) . ?
C16 C17 1.416(7) . ?
C17 C18 1.340(7) . ?
C17 H5 0.9300 . ?
C18 C19 1.423(7) . ?
C18 H6 0.9300 . ?
C19 N4 1.386(6) . ?
C19 C20 1.409(6) . ?
C20 C40 1.492(7) . ?
N1 C21 1.432(6) . ?
N2 Re1 2.076(4) . ?
N3 Re1 2.080(4) . ?
N4 Re1 2.064(4) . ?
C21 H7 0.9600 . ?
C21 H8 0.9600 . ?
C21 H9 0.9600 . ?
Re1 O2 1.668(4) . ?
C22 C27 1.387(7) . ?
C22 C23 1.387(7) . ?
C23 C24 1.388(7) . ?
C23 H10 0.9300 . ?
C24 C25 1.379(8) . ?
C24 H11 0.9300 . ?
C25 C26 1.386(7) . ?
C25 H12 0.9300 . ?
C26 C27 1.384(7) . ?
C26 H13 0.9300 . ?
C27 H14 0.9300 . ?
C28 C29 1.386(7) . ?
C28 C33 1.390(7) . ?
C29 C30 1.381(7) . ?
C29 H15 0.9300 . ?
C30 C31 1.371(8) . ?
C30 H16 0.9300 . ?
C31 C32 1.381(8) . ?
C31 H17 0.9300 . ?
C32 C33 1.375(7) . ?
C32 H18 0.9300 . ?
C33 H19 0.9300 . ?
C34 C39 1.383(7) . ?
C34 C35 1.416(7) . ?
C35 C36 1.364(7) . ?
C35 H20 0.9300 . ?
C36 C37 1.391(8) . ?
C36 H21 0.9300 . ?
C37 C38 1.377(8) . ?
C37 H22 0.9300 . ?
C38 C39 1.398(8) . ?
C38 H23 0.9300 . ?
C39 H24 0.9300 . ?
C40 C41 1.381(7) . ?
C40 C45 1.397(7) . ?
C41 C42 1.388(8) . ?
C41 H25 0.9300 . ?
C42 C43 1.379(9) . ?
C42 H26 0.9300 . ?
C43 C44 1.378(9) . ?
C43 H27 0.9300 . ?
C44 C45 1.381(8) . ?
C44 H28 0.9300 . ?
C45 H29 0.9300 . ?
C46 C47 1.377(7) . ?
C46 C48 1.391(7) 2_766 ?
C46 H30 0.9300 . ?
C47 C48 1.373(8) . ?
C47 H31 0.9300 . ?
C48 C46 1.391(7) 2_766 ?
C48 H32 0.9300 . ?

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 N1 124.1(4) . . ?
O1 C1 C2 128.7(5) . . ?
N1 C1 C2 107.1(4) . . ?
C20 C2 C3 128.1(4) . . ?
C20 C2 C1 123.5(5) . . ?
C3 C2 C1 108.0(4) . . ?
C2 C3 C4 105.8(4) . . ?
C2 C3 Re1 125.2(3) . . ?
C4 C3 Re1 126.7(3) . . ?
C5 C4 N1 123.8(4) . . ?
C5 C4 C3 126.4(4) . . ?
N1 C4 C3 109.7(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 C22 122.8(4) . . ?
C6 C5 C22 116.6(4) . . ?
N2 C6 C5 127.5(5) . . ?
N2 C6 C7 108.5(4) . . ?
C5 C6 C7 123.9(4) . . ?
C8 C7 C6 107.4(5) . . ?
C8 C7 H1 126.3 . . ?
C6 C7 H1 126.3 . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 H2 126.1 . . ?
C9 C8 H2 126.1 . . ?
C10 C9 N2 124.9(5) . . ?
C10 C9 C8 125.8(5) . . ?
N2 C9 C8 109.1(4) . . ?
C9 C10 C11 124.7(4) . . ?
C9 C10 C28 118.5(5) . . ?
C11 C10 C28 116.7(4) . . ?
C10 C11 N3 125.6(4) . . ?
C10 C11 C12 125.2(5) . . ?
N3 C11 C12 109.2(4) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 H3 126.3 . . ?
C11 C12 H3 126.3 . . ?
C12 C13 C14 108.7(4) . . ?
C12 C13 H4 125.6 . . ?
C14 C13 H4 125.6 . . ?
N3 C14 C15 125.3(4) . . ?
N3 C14 C13 109.1(4) . . ?
C15 C14 C13 125.5(4) . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 C34 119.9(4) . . ?
C14 C15 C34 117.1(4) . . ?
C15 C16 N4 126.2(4) . . ?
C15 C16 C17 125.0(5) . . ?
N4 C16 C17 108.4(4) . . ?
C18 C17 C16 108.8(4) . . ?
C18 C17 H5 125.6 . . ?
C16 C17 H5 125.6 . . ?
C17 C18 C19 107.6(5) . . ?
C17 C18 H6 126.2 . . ?
C19 C18 H6 126.2 . . ?
N4 C19 C20 125.4(4) . . ?
N4 C19 C18 109.3(4) . . ?
C20 C19 C18 124.9(4) . . ?
C2 C20 C19 120.5(4) . . ?
C2 C20 C40 123.1(4) . . ?
C19 C20 C40 116.4(4) . . ?
C1 N1 C4 109.1(4) . . ?
C1 N1 C21 119.4(4) . . ?
C4 N1 C21 131.4(4) . . ?
C6 N2 C9 107.1(4) . . ?
C6 N2 Re1 124.8(3) . . ?
C9 N2 Re1 124.4(3) . . ?
C14 N3 C11 105.4(4) . . ?
C14 N3 Re1 127.8(3) . . ?
C11 N3 Re1 125.5(3) . . ?
C19 N4 C16 105.8(4) . . ?
C19 N4 Re1 125.8(3) . . ?
C16 N4 Re1 125.4(3) . . ?
N1 C21 H7 109.5 . . ?
N1 C21 H8 109.5 . . ?
H7 C21 H8 109.5 . . ?
N1 C21 H9 109.5 . . ?
H7 C21 H9 109.5 . . ?
H8 C21 H9 109.5 . . ?
O2 Re1 N4 102.05(16) . . ?
O2 Re1 C3 106.42(18) . . ?
N4 Re1 C3 85.15(17) . . ?
O2 Re1 N2 104.77(16) . . ?
N4 Re1 N2 153.01(16) . . ?
C3 Re1 N2 84.49(16) . . ?
O2 Re1 N3 113.56(17) . . ?
N4 Re1 N3 85.57(15) . . ?
C3 Re1 N3 140.01(17) . . ?
N2 Re1 N3 86.49(15) . . ?
C27 C22 C23 118.7(5) . . ?
C27 C22 C5 119.5(4) . . ?
C23 C22 C5 121.8(4) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H10 119.8 . . ?
C24 C23 H10 119.8 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H11 119.6 . . ?
C23 C24 H11 119.6 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H12 120.4 . . ?
C26 C25 H12 120.4 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H13 119.9 . . ?
C25 C26 H13 119.9 . . ?
C26 C27 C22 120.8(5) . . ?
C26 C27 H14 119.6 . . ?
C22 C27 H14 119.6 . . ?
C29 C28 C33 118.9(5) . . ?
C29 C28 C10 119.2(4) . . ?
C33 C28 C10 121.9(5) . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H15 120.1 . . ?
C28 C29 H15 120.1 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H16 119.5 . . ?
C29 C30 H16 119.5 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H17 120.1 . . ?
C32 C31 H17 120.1 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H18 120.2 . . ?
C31 C32 H18 120.2 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H19 119.6 . . ?
C28 C33 H19 119.6 . . ?
C39 C34 C35 118.0(5) . . ?
C39 C34 C15 121.5(4) . . ?
C35 C34 C15 120.5(5) . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H20 119.6 . . ?
C34 C35 H20 119.6 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H21 119.8 . . ?
C37 C36 H21 119.8 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H22 119.9 . . ?
C36 C37 H22 119.9 . . ?
C37 C38 C39 119.5(6) . . ?
C37 C38 H23 120.3 . . ?
C39 C38 H23 120.3 . . ?
C34 C39 C38 121.2(5) . . ?
C34 C39 H24 119.4 . . ?
C38 C39 H24 119.4 . . ?
C41 C40 C45 119.3(5) . . ?
C41 C40 C20 118.5(5) . . ?
C45 C40 C20 122.1(5) . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H25 119.9 . . ?
C42 C41 H25 119.9 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H26 120.0 . . ?
C41 C42 H26 120.0 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H27 119.9 . . ?
C42 C43 H27 119.9 . . ?
C43 C44 C45 120.2(6) . . ?
C43 C44 H28 119.9 . . ?
C45 C44 H28 119.9 . . ?
C44 C45 C40 120.1(6) . . ?
C44 C45 H29 119.9 . . ?
C40 C45 H29 119.9 . . ?
C47 C46 C48 120.0(5) . 2_766 ?
C47 C46 H30 120.0 . . ?
C48 C46 H30 120.0 2_766 . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 H31 119.7 . . ?
C46 C47 H31 119.7 . . ?
C47 C48 C46 119.4(5) . 2_766 ?
C47 C48 H32 120.3 . . ?
C46 C48 H32 120.3 2_766 . ?

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
O1 C1 C2 C20 12.7(8) . . . . ?
N1 C1 C2 C20 -169.1(5) . . . . ?
O1 C1 C2 C3 -174.4(5) . . . . ?
N1 C1 C2 C3 3.8(5) . . . . ?
C20 C2 C3 C4 166.8(5) . . . . ?
C1 C2 C3 C4 -5.7(5) . . . . ?
C20 C2 C3 Re1 2.9(8) . . . . ?
C1 C2 C3 Re1 -169.5(3) . . . . ?
C2 C3 C4 C5 -170.3(5) . . . . ?
Re1 C3 C4 C5 -6.8(7) . . . . ?
C2 C3 C4 N1 5.6(5) . . . . ?
Re1 C3 C4 N1 169.2(3) . . . . ?
N1 C4 C5 C6 172.8(4) . . . . ?
C3 C4 C5 C6 -11.8(8) . . . . ?
N1 C4 C5 C22 -7.9(7) . . . . ?
C3 C4 C5 C22 167.5(4) . . . . ?
C4 C5 C6 N2 0.5(8) . . . . ?
C22 C5 C6 N2 -178.8(5) . . . . ?
C4 C5 C6 C7 -176.3(5) . . . . ?
C22 C5 C6 C7 4.4(7) . . . . ?
N2 C6 C7 C8 -2.8(6) . . . . ?
C5 C6 C7 C8 174.5(5) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -173.8(5) . . . . ?
C7 C8 C9 N2 2.1(6) . . . . ?
N2 C9 C10 C11 4.7(8) . . . . ?
C8 C9 C10 C11 -180.0(5) . . . . ?
N2 C9 C10 C28 -172.3(4) . . . . ?
C8 C9 C10 C28 3.0(8) . . . . ?
C9 C10 C11 N3 6.2(8) . . . . ?
C28 C10 C11 N3 -176.7(4) . . . . ?
C9 C10 C11 C12 -173.6(5) . . . . ?
C28 C10 C11 C12 3.5(7) . . . . ?
C10 C11 C12 C13 -177.8(5) . . . . ?
N3 C11 C12 C13 2.4(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 N3 -1.9(6) . . . . ?
C12 C13 C14 C15 175.4(5) . . . . ?
N3 C14 C15 C16 -5.5(8) . . . . ?
C13 C14 C15 C16 177.6(5) . . . . ?
N3 C14 C15 C34 174.5(4) . . . . ?
C13 C14 C15 C34 -2.4(7) . . . . ?
C14 C15 C16 N4 -6.0(8) . . . . ?
C34 C15 C16 N4 174.0(4) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C34 C15 C16 C17 1.9(8) . . . . ?
C15 C16 C17 C18 173.1(5) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C17 C18 C19 N4 3.6(6) . . . . ?
C17 C18 C19 C20 -170.5(5) . . . . ?
C3 C2 C20 C19 14.9(8) . . . . ?
C1 C2 C20 C19 -173.7(5) . . . . ?
C3 C2 C20 C40 -163.0(5) . . . . ?
C1 C2 C20 C40 8.4(8) . . . . ?
N4 C19 C20 C2 -1.5(8) . . . . ?
C18 C19 C20 C2 171.7(5) . . . . ?
N4 C19 C20 C40 176.5(5) . . . . ?
C18 C19 C20 C40 -10.3(8) . . . . ?
O1 C1 N1 C4 178.0(5) . . . . ?
C2 C1 N1 C4 -0.3(5) . . . . ?
O1 C1 N1 C21 -4.2(7) . . . . ?
C2 C1 N1 C21 177.5(4) . . . . ?
C5 C4 N1 C1 172.7(4) . . . . ?
C3 C4 N1 C1 -3.4(5) . . . . ?
C5 C4 N1 C21 -4.7(8) . . . . ?
C3 C4 N1 C21 179.2(5) . . . . ?
C5 C6 N2 C9 -173.1(5) . . . . ?
C7 C6 N2 C9 4.1(6) . . . . ?
C5 C6 N2 Re1 28.1(7) . . . . ?
C7 C6 N2 Re1 -154.7(3) . . . . ?
C10 C9 N2 C6 172.1(5) . . . . ?
C8 C9 N2 C6 -3.9(6) . . . . ?
C10 C9 N2 Re1 -29.0(7) . . . . ?
C8 C9 N2 Re1 155.0(3) . . . . ?
C15 C14 N3 C11 -174.1(4) . . . . ?
C13 C14 N3 C11 3.2(5) . . . . ?
C15 C14 N3 Re1 -6.3(7) . . . . ?
C13 C14 N3 Re1 171.1(3) . . . . ?
C10 C11 N3 C14 176.7(4) . . . . ?
C12 C11 N3 C14 -3.4(5) . . . . ?
C10 C11 N3 Re1 8.5(7) . . . . ?
C12 C11 N3 Re1 -171.6(3) . . . . ?
C20 C19 N4 C16 170.4(5) . . . . ?
C18 C19 N4 C16 -3.7(5) . . . . ?
C20 C19 N4 Re1 -28.7(7) . . . . ?
C18 C19 N4 Re1 157.3(3) . . . . ?
C15 C16 N4 C19 -170.8(5) . . . . ?
C17 C16 N4 C19 2.5(5) . . . . ?
C15 C16 N4 Re1 28.1(7) . . . . ?
C17 C16 N4 Re1 -158.6(3) . . . . ?
C19 N4 Re1 O2 -72.4(4) . . . . ?
C16 N4 Re1 O2 85.0(4) . . . . ?
C19 N4 Re1 C3 33.4(4) . . . . ?
C16 N4 Re1 C3 -169.2(4) . . . . ?
C19 N4 Re1 N2 101.2(4) . . . . ?
C16 N4 Re1 N2 -101.5(4) . . . . ?
C19 N4 Re1 N3 174.5(4) . . . . ?
C16 N4 Re1 N3 -28.2(4) . . . . ?
C2 C3 Re1 O2 79.9(4) . . . . ?
C4 C3 Re1 O2 -80.6(4) . . . . ?
C2 C3 Re1 N4 -21.3(4) . . . . ?
C4 C3 Re1 N4 178.2(4) . . . . ?
C2 C3 Re1 N2 -176.3(4) . . . . ?
C4 C3 Re1 N2 23.2(4) . . . . ?
C2 C3 Re1 N3 -98.5(4) . . . . ?
C4 C3 Re1 N3 101.0(4) . . . . ?
C6 N2 Re1 O2 73.0(4) . . . . ?
C9 N2 Re1 O2 -82.3(4) . . . . ?
C6 N2 Re1 N4 -100.5(5) . . . . ?
C9 N2 Re1 N4 104.3(5) . . . . ?
C6 N2 Re1 C3 -32.6(4) . . . . ?
C9 N2 Re1 C3 172.2(4) . . . . ?
C6 N2 Re1 N3 -173.6(4) . . . . ?
C9 N2 Re1 N3 31.2(4) . . . . ?
C14 N3 Re1 O2 -82.7(4) . . . . ?
C11 N3 Re1 O2 82.9(4) . . . . ?
C14 N3 Re1 N4 18.6(4) . . . . ?
C11 N3 Re1 N4 -175.9(4) . . . . ?
C14 N3 Re1 C3 95.6(4) . . . . ?
C11 N3 Re1 C3 -98.9(4) . . . . ?
C14 N3 Re1 N2 172.8(4) . . . . ?
C11 N3 Re1 N2 -21.7(4) . . . . ?
C4 C5 C22 C27 -74.1(7) . . . . ?
C6 C5 C22 C27 105.2(6) . . . . ?
C4 C5 C22 C23 104.7(6) . . . . ?
C6 C5 C22 C23 -76.0(6) . . . . ?
C27 C22 C23 C24 1.5(8) . . . . ?
C5 C22 C23 C24 -177.3(5) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C23 C24 C25 C26 -1.9(8) . . . . ?
C24 C25 C26 C27 1.7(8) . . . . ?
C25 C26 C27 C22 0.1(8) . . . . ?
C23 C22 C27 C26 -1.7(8) . . . . ?
C5 C22 C27 C26 177.2(5) . . . . ?
C9 C10 C28 C29 71.6(7) . . . . ?
C11 C10 C28 C29 -105.7(6) . . . . ?
C9 C10 C28 C33 -109.2(6) . . . . ?
C11 C10 C28 C33 73.5(7) . . . . ?
C33 C28 C29 C30 -0.4(8) . . . . ?
C10 C28 C29 C30 178.8(5) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C29 C30 C31 C32 -1.1(9) . . . . ?
C30 C31 C32 C33 -0.1(9) . . . . ?
C31 C32 C33 C28 1.1(9) . . . . ?
C29 C28 C33 C32 -0.8(9) . . . . ?
C10 C28 C33 C32 -180.0(5) . . . . ?
C16 C15 C34 C39 -112.1(6) . . . . ?
C14 C15 C34 C39 67.9(7) . . . . ?
C16 C15 C34 C35 67.8(7) . . . . ?
C14 C15 C34 C35 -112.2(5) . . . . ?
C39 C34 C35 C36 -0.2(8) . . . . ?
C15 C34 C35 C36 179.9(5) . . . . ?
C34 C35 C36 C37 0.6(8) . . . . ?
C35 C36 C37 C38 -1.5(9) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C35 C34 C39 C38 0.5(8) . . . . ?
C15 C34 C39 C38 -179.6(5) . . . . ?
C37 C38 C39 C34 -1.3(8) . . . . ?
C2 C20 C40 C41 99.2(6) . . . . ?
C19 C20 C40 C41 -78.8(6) . . . . ?
C2 C20 C40 C45 -81.8(7) . . . . ?
C19 C20 C40 C45 100.2(6) . . . . ?
C45 C40 C41 C42 -0.5(8) . . . . ?
C20 C40 C41 C42 178.5(5) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C41 C42 C43 C44 -1.3(9) . . . . ?
C42 C43 C44 C45 1.2(9) . . . . ?
C43 C44 C45 C40 -0.7(9) . . . . ?
C41 C40 C45 C44 0.4(8) . . . . ?
C20 C40 C45 C44 -178.6(5) . . . . ?
C48 C46 C47 C48 -0.7(8) 2_766 . . . ?
C46 C47 C48 C46 0.7(8) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         4.572
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.178

#==============================================================================
# End of CIF
#==============================================================================