# 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_mo_sp09_final_0m
_database_code_depnum_ccdc_archive 'CCDC 887418'
#TrackingRef 'mo_Sp09_final_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 Cl N4 O5 Re'
_chemical_formula_weight         866.49
_chemical_absolute_configuration syn

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '

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

_cell_length_a                   12.8902(7)
_cell_length_b                   10.9298(5)
_cell_length_c                   13.7766(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1860(10)
_cell_angle_gamma                90.00
_cell_volume                     1833.14(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7075
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28751
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         33.25
_reflns_number_total             13094
_reflns_number_gt                10555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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/[\s^2^(Fo^2^)+(0.0000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_number_reflns         13094
_refine_ls_number_parameters     449
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.845656(10) -0.04084(2) 0.509422(9) 0.02022(3) Uani 1 1 d . . .
N1 N 0.8063(3) 0.1399(3) 0.4435(2) 0.0212(7) Uani 1 1 d . . .
N2 N 0.7330(3) 0.0386(3) 0.5783(2) 0.0208(6) Uani 1 1 d . . .
C5 C 0.7382(3) 0.3406(4) 0.4534(3) 0.0214(8) Uani 1 1 d . . .
C10 C 0.6244(3) 0.2102(4) 0.5964(3) 0.0202(7) Uani 1 1 d . . .
C6 C 0.7749(3) 0.3747(4) 0.3707(3) 0.0280(9) Uani 1 1 d . . .
H6 H 0.7639 0.4561 0.3451 0.034 Uiso 1 1 calc R . .
C9 C 0.7029(3) 0.1577(3) 0.5572(2) 0.0175(7) Uani 1 1 d . . .
C8 C 0.8424(3) 0.1751(4) 0.3673(3) 0.0272(9) Uani 1 1 d . . .
H8 H 0.8807 0.1179 0.3397 0.033 Uiso 1 1 calc R . .
C4 C 0.7502(3) 0.2190(4) 0.4850(3) 0.0189(7) Uani 1 1 d . . .
N3 N 0.6954(3) 0.4351(3) 0.4943(2) 0.0258(8) Uani 1 1 d . . .
H3N H 0.6838 0.5050 0.4607 0.031 Uiso 1 1 calc R . .
N4 N 0.5901(3) 0.3301(4) 0.5782(3) 0.0221(8) Uani 1 1 d . . .
H4N H 0.5195 0.3467 0.5600 0.027 Uiso 1 1 calc R . .
Cl1 Cl 0.67237(9) -0.10657(11) 0.37546(8) 0.0354(2) Uani 1 1 d . . .
C13 C 0.6847(3) -0.0287(7) 0.6315(3) 0.0250(9) Uani 1 1 d . . .
H13 H 0.7071 -0.1115 0.6453 0.030 Uiso 1 1 calc R . .
C1 C 0.9741(4) 0.0249(4) 0.6115(3) 0.0322(10) Uani 1 1 d . . .
O1 O 1.0499(3) 0.0620(4) 0.6688(3) 0.0474(9) Uani 1 1 d . . .
C14 C 0.6676(3) 0.4294(3) 0.5883(3) 0.0220(9) Uani 1 1 d . . .
C11 C 0.5746(3) 0.1346(4) 0.6503(3) 0.0250(8) Uani 1 1 d . . .
H11 H 0.5194 0.1669 0.6749 0.030 Uiso 1 1 calc R . .
C12 C 0.6047(4) 0.0145(4) 0.6678(3) 0.0299(9) Uani 1 1 d . . .
H12 H 0.5711 -0.0375 0.7040 0.036 Uiso 1 1 calc R . .
C3 C 0.8704(4) -0.1982(4) 0.5725(3) 0.0295(9) Uani 1 1 d . . .
C2 C 0.9384(3) -0.0981(4) 0.4346(3) 0.0280(9) Uani 1 1 d . . .
O3 O 0.8860(3) -0.2949(4) 0.6091(3) 0.0500(10) Uani 1 1 d . . .
O2 O 0.9959(3) -0.1338(4) 0.3921(2) 0.0440(9) Uani 1 1 d . . .
C7 C 0.8258(4) 0.2920(4) 0.3277(3) 0.0290(9) Uani 1 1 d . . .
H7 H 0.8493 0.3144 0.2716 0.035 Uiso 1 1 calc R . .
C18 C 0.5912(3) 0.5607(4) 0.7038(3) 0.0227(8) Uani 1 1 d . . .
H18 H 0.5416 0.4912 0.7063 0.027 Uiso 1 1 calc R . .
C15 C 0.7725(3) 0.4131(4) 0.6819(3) 0.0223(8) Uani 1 1 d . . .
H15A H 0.8051 0.3320 0.6779 0.027 Uiso 1 1 calc R . .
H15B H 0.8267 0.4763 0.6798 0.027 Uiso 1 1 calc R . .
C16 C 0.7495(3) 0.4231(3) 0.7844(3) 0.0220(8) Uani 1 1 d . . .
H16A H 0.7000 0.3555 0.7887 0.026 Uiso 1 1 calc R . .
H16B H 0.8194 0.4128 0.8417 0.026 Uiso 1 1 calc R . .
C17 C 0.6970(3) 0.5453(4) 0.7979(3) 0.0197(7) Uani 1 1 d . . .
C21 C 0.6589(3) 0.5418(4) 0.8940(3) 0.0201(7) Uani 1 1 d . . .
H21 H 0.6060 0.4720 0.8829 0.024 Uiso 1 1 calc R . .
C22 C 0.5944(3) 0.6573(4) 0.9027(3) 0.0233(8) Uani 1 1 d . . .
H22 H 0.6446 0.7295 0.9128 0.028 Uiso 1 1 calc R . .
C24 C 0.5291(3) 0.6772(4) 0.7082(3) 0.0272(9) Uani 1 1 d . . .
H24A H 0.4625 0.6827 0.6467 0.033 Uiso 1 1 calc R . .
H24B H 0.5760 0.7490 0.7085 0.033 Uiso 1 1 calc R . .
C23 C 0.4963(3) 0.6778(4) 0.8052(3) 0.0285(9) Uani 1 1 d . . .
H23A H 0.4412 0.6128 0.7997 0.034 Uiso 1 1 calc R . .
H23B H 0.4617 0.7573 0.8103 0.034 Uiso 1 1 calc R . .
C19 C 0.6114(4) 0.5507(4) 0.6000(3) 0.0242(10) Uani 1 1 d . . .
H19A H 0.6582 0.6199 0.5933 0.029 Uiso 1 1 calc R . .
H19B H 0.5403 0.5573 0.5437 0.029 Uiso 1 1 calc R . .
C28 C 0.5588(3) 0.6443(4) 0.9970(3) 0.0247(8) Uani 1 1 d . . .
H28 H 0.5128 0.5686 0.9863 0.030 Uiso 1 1 calc R . .
C27 C 0.6543(3) 0.6259(4) 1.0993(3) 0.0209(7) Uani 1 1 d . . .
C26 C 0.7149(3) 0.5105(4) 1.0901(3) 0.0234(8) Uani 1 1 d . . .
H26A H 0.6663 0.4391 1.0853 0.028 Uiso 1 1 calc R . .
H26B H 0.7798 0.5007 1.1527 0.028 Uiso 1 1 calc R . .
C25 C 0.7528(3) 0.5136(4) 0.9947(3) 0.0258(8) Uani 1 1 d . . .
H25A H 0.8108 0.5765 1.0052 0.031 Uiso 1 1 calc R . .
H25B H 0.7855 0.4334 0.9879 0.031 Uiso 1 1 calc R . .
C29 C 0.7330(3) 0.7354(4) 1.1280(3) 0.0293(9) Uani 1 1 d . . .
H29A H 0.7897 0.7199 1.1944 0.044 Uiso 1 1 calc R . .
H29B H 0.6919 0.8092 1.1329 0.044 Uiso 1 1 calc R . .
H29C H 0.7677 0.7470 1.0752 0.044 Uiso 1 1 calc R . .
C30 C 0.5873(3) 0.6191(4) 1.1735(3) 0.0272(9) Uani 1 1 d . . .
H30 H 0.5469 0.5394 1.1608 0.033 Uiso 1 1 calc R . .
C31 C 0.5006(4) 0.7223(5) 1.1365(3) 0.0334(10) Uani 1 1 d . . .
H31A H 0.5250 0.7970 1.1785 0.040 Uiso 1 1 calc R . .
H31B H 0.4291 0.6960 1.1417 0.040 Uiso 1 1 calc R . .
C32 C 0.4902(4) 0.7473(5) 1.0219(3) 0.0305(10) Uani 1 1 d . . .
H32A H 0.4126 0.7429 0.9768 0.037 Uiso 1 1 calc R . .
H32B H 0.5202 0.8288 1.0141 0.037 Uiso 1 1 calc R . .
O4 O 0.6490(3) 0.6246(3) 1.2806(2) 0.0305(7) Uani 1 1 d . . .
H4 H 0.6718 0.6963 1.2962 0.046 Uiso 1 1 calc R . .
C20 C 0.7793(3) 0.6494(4) 0.8064(3) 0.0274(9) Uani 1 1 d . . .
H20A H 0.8480 0.6311 0.8615 0.041 Uiso 1 1 calc R . .
H20B H 0.7487 0.7262 0.8218 0.041 Uiso 1 1 calc R . .
H20C H 0.7938 0.6575 0.7411 0.041 Uiso 1 1 calc R . .
O5 O 0.0571(3) 0.5449(5) -0.0021(3) 0.0714(14) Uani 1 1 d . . .
C38 C 0.0694(5) 0.4886(7) -0.1617(4) 0.0594(18) Uani 1 1 d U . .
H38A H 0.0139 0.4259 -0.1651 0.089 Uiso 1 1 calc R . .
H38B H 0.1198 0.4586 -0.1963 0.089 Uiso 1 1 calc R . .
H38C H 0.0331 0.5632 -0.1958 0.089 Uiso 1 1 calc R . .
C35 C 0.0468(5) 0.4203(6) 0.1373(4) 0.0562(18) Uani 1 1 d . . .
H35A H -0.0328 0.4311 0.1193 0.084 Uiso 1 1 calc R . .
H35B H 0.0794 0.4092 0.2118 0.084 Uiso 1 1 calc R . .
H35C H 0.0618 0.3480 0.1020 0.084 Uiso 1 1 calc R . .
C36 C 0.1326(5) 0.5161(7) -0.0515(4) 0.0614(15) Uani 1 1 d U . .
H36 H 0.1720 0.4398 -0.0194 0.074 Uiso 1 1 calc R . .
C34 C 0.0947(5) 0.5294(8) 0.1055(4) 0.0634(19) Uani 1 1 d . . .
H34 H 0.1765 0.5208 0.1298 0.076 Uiso 1 1 calc R . .
C33 C 0.0647(6) 0.6465(7) 0.1496(5) 0.076(2) Uani 1 1 d . . .
H33A H 0.0986 0.7165 0.1273 0.115 Uiso 1 1 calc R . .
H33B H 0.0914 0.6420 0.2248 0.115 Uiso 1 1 calc R . .
H33C H -0.0153 0.6564 0.1252 0.115 Uiso 1 1 calc R . .
C37 C 0.2143(7) 0.6098(10) -0.0447(7) 0.112(3) Uani 1 1 d U . .
H37A H 0.1776 0.6885 -0.0663 0.168 Uiso 1 1 calc R . .
H37B H 0.2567 0.5882 -0.0896 0.168 Uiso 1 1 calc R . .
H37C H 0.2638 0.6160 0.0264 0.168 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
Re1 0.02400(6) 0.01869(6) 0.02042(5) 0.00002(12) 0.01062(4) 0.00194(13)
N1 0.0259(17) 0.0177(18) 0.0236(14) 0.0003(12) 0.0130(12) 0.0019(13)
N2 0.0243(16) 0.0178(17) 0.0222(14) 0.0011(12) 0.0100(12) -0.0026(13)
C5 0.0216(18) 0.020(2) 0.0214(16) 0.0010(13) 0.0056(14) -0.0001(15)
C10 0.0221(18) 0.020(2) 0.0191(15) -0.0044(13) 0.0076(13) -0.0023(14)
C6 0.039(2) 0.022(2) 0.0269(18) 0.0041(15) 0.0168(17) -0.0005(18)
C9 0.0214(17) 0.0168(18) 0.0144(14) -0.0023(12) 0.0061(12) -0.0025(14)
C8 0.038(2) 0.022(2) 0.0296(19) 0.0038(15) 0.0223(17) 0.0046(17)
C4 0.0187(17) 0.021(2) 0.0171(15) 0.0005(13) 0.0056(12) 0.0011(14)
N3 0.0381(17) 0.018(2) 0.0241(13) 0.0041(11) 0.0136(12) 0.0040(13)
N4 0.0196(18) 0.022(2) 0.0224(17) -0.0070(14) 0.0039(13) -0.0019(15)
Cl1 0.0337(6) 0.0334(6) 0.0374(5) -0.0108(4) 0.0095(4) 0.0000(5)
C13 0.0364(17) 0.014(3) 0.0304(15) -0.004(2) 0.0191(13) -0.002(2)
C1 0.031(2) 0.032(3) 0.037(2) 0.0085(18) 0.0160(19) 0.0116(19)
O1 0.050(2) 0.042(2) 0.0457(19) -0.0137(16) 0.0089(16) -0.0004(18)
C14 0.0270(18) 0.020(2) 0.0220(15) 0.0006(12) 0.0118(13) 0.0029(14)
C11 0.030(2) 0.024(2) 0.0252(17) -0.0039(15) 0.0150(15) -0.0006(17)
C12 0.039(2) 0.027(2) 0.0309(19) 0.0002(16) 0.0214(18) -0.0023(18)
C3 0.033(2) 0.031(3) 0.031(2) 0.0073(17) 0.0199(17) 0.0027(19)
C2 0.029(2) 0.026(2) 0.0294(19) 0.0029(16) 0.0110(16) 0.0028(17)
O3 0.059(2) 0.037(2) 0.069(2) 0.0214(18) 0.042(2) 0.0138(18)
O2 0.047(2) 0.055(3) 0.0410(17) 0.0008(16) 0.0286(16) 0.0113(18)
C7 0.039(2) 0.026(2) 0.0289(19) 0.0059(16) 0.0201(17) 0.0016(18)
C18 0.0261(19) 0.022(2) 0.0204(16) -0.0007(14) 0.0082(14) 0.0050(15)
C15 0.0227(18) 0.0181(19) 0.0256(17) -0.0036(13) 0.0072(14) 0.0038(14)
C16 0.0233(18) 0.020(2) 0.0223(16) 0.0005(12) 0.0069(14) 0.0028(14)
C17 0.0217(18) 0.020(2) 0.0179(15) -0.0014(13) 0.0068(13) -0.0002(15)
C21 0.0167(17) 0.018(2) 0.0243(16) 0.0003(14) 0.0054(13) 0.0008(14)
C22 0.0251(19) 0.024(2) 0.0223(16) -0.0007(14) 0.0101(14) 0.0026(16)
C24 0.031(2) 0.025(2) 0.0232(17) -0.0003(15) 0.0054(15) 0.0097(17)
C23 0.030(2) 0.029(2) 0.028(2) -0.0022(17) 0.0103(16) 0.0132(18)
C19 0.025(2) 0.024(3) 0.0217(19) 0.0027(16) 0.0052(16) 0.0059(18)
C28 0.024(2) 0.022(2) 0.0285(19) -0.0043(16) 0.0092(16) -0.0001(17)
C27 0.0222(18) 0.019(2) 0.0243(17) 0.0014(14) 0.0114(14) 0.0005(15)
C26 0.0257(19) 0.021(2) 0.0235(17) -0.0007(14) 0.0082(14) 0.0017(15)
C25 0.0259(19) 0.029(2) 0.0211(16) -0.0044(14) 0.0056(14) 0.0083(16)
C29 0.030(2) 0.025(2) 0.032(2) -0.0055(16) 0.0093(17) -0.0022(17)
C30 0.028(2) 0.030(2) 0.0259(18) -0.0036(16) 0.0123(15) 0.0008(17)
C31 0.031(2) 0.042(3) 0.030(2) -0.0020(19) 0.0131(18) 0.010(2)
C32 0.032(2) 0.035(3) 0.028(2) 0.0000(17) 0.0141(18) 0.010(2)
O4 0.0390(17) 0.0287(18) 0.0259(13) -0.0003(12) 0.0134(12) 0.0073(14)
C20 0.030(2) 0.025(2) 0.0297(19) -0.0037(16) 0.0134(16) -0.0061(17)
O5 0.051(2) 0.122(4) 0.046(2) -0.001(2) 0.0215(18) 0.014(3)
C38 0.053(3) 0.083(6) 0.046(2) 0.002(2) 0.0211(19) 0.003(3)
C35 0.063(4) 0.060(5) 0.040(3) 0.003(2) 0.009(3) 0.022(3)
C36 0.051(3) 0.082(4) 0.055(2) -0.014(3) 0.022(2) -0.007(2)
C34 0.046(3) 0.105(6) 0.039(3) -0.007(3) 0.014(2) 0.004(3)
C33 0.102(6) 0.074(6) 0.062(4) -0.021(3) 0.039(4) -0.046(4)
C37 0.105(5) 0.126(6) 0.105(5) -0.022(4) 0.034(4) -0.057(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.906(5) . ?
Re1 C2 1.922(4) . ?
Re1 C1 1.925(5) . ?
Re1 N2 2.161(3) . ?
Re1 N1 2.164(3) . ?
Re1 Cl1 2.4904(11) . ?
N1 C8 1.337(5) . ?
N1 C4 1.367(5) . ?
N2 C13 1.328(6) . ?
N2 C9 1.362(5) . ?
C5 N3 1.376(5) . ?
C5 C4 1.392(5) . ?
C5 C6 1.419(5) . ?
C10 N4 1.379(5) . ?
C10 C11 1.400(5) . ?
C10 C9 1.416(5) . ?
C6 C7 1.362(6) . ?
C6 H6 0.9500 . ?
C9 C4 1.485(5) . ?
C8 C7 1.379(6) . ?
C8 H8 0.9500 . ?
N3 C14 1.455(5) . ?
N3 H3N 0.8800 . ?
N4 C14 1.450(5) . ?
N4 H4N 0.8800 . ?
C13 C12 1.369(6) . ?
C13 H13 0.9500 . ?
C1 O1 1.111(5) . ?
C14 C15 1.542(5) . ?
C14 C19 1.544(6) . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C3 O3 1.160(6) . ?
C2 O2 1.153(5) . ?
C7 H7 0.9500 . ?
C18 C24 1.516(6) . ?
C18 C19 1.539(6) . ?
C18 C17 1.552(5) . ?
C18 H18 1.0000 . ?
C15 C16 1.539(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.534(6) . ?
C17 C21 1.555(5) . ?
C21 C22 1.538(5) . ?
C21 C25 1.543(5) . ?
C21 H21 1.0000 . ?
C22 C28 1.520(5) . ?
C22 C23 1.529(5) . ?
C22 H22 1.0000 . ?
C24 C23 1.528(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C28 C32 1.539(7) . ?
C28 C27 1.550(5) . ?
C28 H28 1.0000 . ?
C27 C26 1.510(6) . ?
C27 C29 1.534(6) . ?
C27 C30 1.543(5) . ?
C26 C25 1.546(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O4 1.429(4) . ?
C30 C31 1.551(6) . ?
C30 H30 1.0000 . ?
C31 C32 1.563(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O4 H4 0.8400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O5 C36 1.394(7) . ?
O5 C34 1.411(7) . ?
C38 C36 1.499(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 C34 1.475(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.450(10) . ?
C36 H36 1.0000 . ?
C34 C33 1.521(10) . ?
C34 H34 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C2 84.84(18) . . ?
C3 Re1 C1 91.63(19) . . ?
C2 Re1 C1 88.63(18) . . ?
C3 Re1 N2 101.43(15) . . ?
C2 Re1 N2 173.09(15) . . ?
C1 Re1 N2 94.03(15) . . ?
C3 Re1 N1 175.04(16) . . ?
C2 Re1 N1 100.00(15) . . ?
C1 Re1 N1 89.59(16) . . ?
N2 Re1 N1 73.68(12) . . ?
C3 Re1 Cl1 93.02(14) . . ?
C2 Re1 Cl1 94.19(12) . . ?
C1 Re1 Cl1 174.76(14) . . ?
N2 Re1 Cl1 82.68(8) . . ?
N1 Re1 Cl1 85.58(9) . . ?
C8 N1 C4 121.0(3) . . ?
C8 N1 Re1 119.9(3) . . ?
C4 N1 Re1 119.0(2) . . ?
C13 N2 C9 119.7(4) . . ?
C13 N2 Re1 121.6(4) . . ?
C9 N2 Re1 118.4(2) . . ?
N3 C5 C4 127.3(3) . . ?
N3 C5 C6 114.6(4) . . ?
C4 C5 C6 118.0(4) . . ?
N4 C10 C11 118.8(4) . . ?
N4 C10 C9 122.8(4) . . ?
C11 C10 C9 118.3(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N2 C9 C10 119.6(3) . . ?
N2 C9 C4 115.1(3) . . ?
C10 C9 C4 125.1(3) . . ?
N1 C8 C7 121.9(4) . . ?
N1 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N1 C4 C5 119.5(3) . . ?
N1 C4 C9 112.7(3) . . ?
C5 C4 C9 127.8(3) . . ?
C5 N3 C14 125.6(3) . . ?
C5 N3 H3N 117.2 . . ?
C14 N3 H3N 117.2 . . ?
C10 N4 C14 121.6(3) . . ?
C10 N4 H4N 119.2 . . ?
C14 N4 H4N 119.2 . . ?
N2 C13 C12 123.8(6) . . ?
N2 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
O1 C1 Re1 178.1(4) . . ?
N4 C14 N3 108.0(3) . . ?
N4 C14 C15 112.4(3) . . ?
N3 C14 C15 110.2(3) . . ?
N4 C14 C19 108.7(3) . . ?
N3 C14 C19 108.5(3) . . ?
C15 C14 C19 109.0(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 118.1(5) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
O3 C3 Re1 178.6(4) . . ?
O2 C2 Re1 178.2(4) . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C24 C18 C19 110.5(3) . . ?
C24 C18 C17 112.8(3) . . ?
C19 C18 C17 113.5(3) . . ?
C24 C18 H18 106.5 . . ?
C19 C18 H18 106.5 . . ?
C17 C18 H18 106.5 . . ?
C16 C15 C14 112.2(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 113.5(3) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C20 C17 C16 109.5(3) . . ?
C20 C17 C18 112.3(3) . . ?
C16 C17 C18 107.1(3) . . ?
C20 C17 C21 111.0(3) . . ?
C16 C17 C21 110.8(3) . . ?
C18 C17 C21 106.1(3) . . ?
C22 C21 C25 112.2(3) . . ?
C22 C21 C17 112.1(3) . . ?
C25 C21 C17 113.3(3) . . ?
C22 C21 H21 106.2 . . ?
C25 C21 H21 106.2 . . ?
C17 C21 H21 106.2 . . ?
C28 C22 C23 111.7(3) . . ?
C28 C22 C21 108.2(3) . . ?
C23 C22 C21 111.3(3) . . ?
C28 C22 H22 108.5 . . ?
C23 C22 H22 108.5 . . ?
C21 C22 H22 108.5 . . ?
C18 C24 C23 109.9(3) . . ?
C18 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C18 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 C23 C22 112.4(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C18 C19 C14 112.7(3) . . ?
C18 C19 H19A 109.1 . . ?
C14 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C14 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C22 C28 C32 118.7(4) . . ?
C22 C28 C27 114.6(3) . . ?
C32 C28 C27 103.6(3) . . ?
C22 C28 H28 106.4 . . ?
C32 C28 H28 106.4 . . ?
C27 C28 H28 106.4 . . ?
C26 C27 C29 110.9(3) . . ?
C26 C27 C30 115.7(3) . . ?
C29 C27 C30 109.5(3) . . ?
C26 C27 C28 108.1(3) . . ?
C29 C27 C28 113.2(3) . . ?
C30 C27 C28 99.1(3) . . ?
C27 C26 C25 111.7(3) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C21 C25 C26 113.3(3) . . ?
C21 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C21 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C27 116.0(3) . . ?
O4 C30 C31 114.0(3) . . ?
C27 C30 C31 104.3(3) . . ?
O4 C30 H30 107.4 . . ?
C27 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C30 C31 C32 105.9(3) . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C28 C32 C31 103.4(4) . . ?
C28 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
C28 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
C30 O4 H4 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C36 O5 C34 115.5(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 114.7(7) . . ?
O5 C36 C38 107.8(5) . . ?
C37 C36 C38 110.4(6) . . ?
O5 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
O5 C34 C35 112.1(6) . . ?
O5 C34 C33 105.9(6) . . ?
C35 C34 C33 112.0(5) . . ?
O5 C34 H34 108.9 . . ?
C35 C34 H34 108.9 . . ?
C33 C34 H34 108.9 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        33.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.124