# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Xianshun Zeng'
_publ_contact_author_email       XSHZENG@EYOU.COM

_publ_section_title              
;
Nanoparticles from Block Copolymer Encapsulating
Re(phen) complexes as Bifunctional Agents for Cell
Imaging and Gene Transfection
;
loop_
_publ_author_name
'Xianshun Zeng.'
'Xizeng Feng.'
'Song He.'
'Sen Hou.'
'Sen Hou.'
'Xinxin Li.'
;
Lei Liu
;
'Yan Lu.'
'Yongzheng Ma.'
'Yongmei Wang.'
'Yonglai Xue.'
'Yang Yao.'

# Attachment 'r81129c.cif'

data_r81129c
_database_code_depnum_ccdc_archive 'CCDC 733850'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65.50 H59.50 Cl4 N4 O4.25 Re'
_chemical_formula_weight         1298.67

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.419(3)
_cell_length_b                   18.416(4)
_cell_length_c                   21.944(4)
_cell_angle_alpha                74.65(3)
_cell_angle_beta                 74.41(3)
_cell_angle_gamma                76.96(3)
_cell_volume                     6077(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13934
_cell_measurement_theta_min      1.566
_cell_measurement_theta_max      27.499

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2630
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41600
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.02
_reflns_number_total             21311
_reflns_number_gt                15988
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0907P)^2^+42.0219P] 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         21311
_refine_ls_number_parameters     1508
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.384
_refine_ls_shift/su_mean         0.004

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 0.348510(14) -0.109418(14) 0.700269(10) 0.02966(6) Uani 1 1 d . . .
Re2 Re 1.152723(18) 0.621765(15) 0.800820(13) 0.04191(7) Uani 1 1 d . . .
Cl1 Cl 0.31998(10) 0.02977(10) 0.66077(8) 0.0435(4) Uani 1 1 d . . .
Cl2 Cl 0.99843(13) 0.66396(12) 0.83590(10) 0.0627(6) Uani 1 1 d . . .
O1 O 0.1777(2) -0.1365(3) 0.6861(2) 0.0404(11) Uani 1 1 d . . .
O2 O 0.3893(4) -0.2776(4) 0.7558(3) 0.082(2) Uani 1 1 d . . .
O3 O 0.2584(3) -0.0949(3) 0.8392(2) 0.0439(12) Uani 1 1 d . . .
O4 O 1.1568(4) 0.7100(3) 0.6602(2) 0.0674(17) Uani 1 1 d . . .
O5 O 1.3430(4) 0.5690(4) 0.7504(3) 0.085(2) Uani 1 1 d . . .
O6 O 1.2000(3) 0.7582(2) 0.8312(2) 0.0443(12) Uani 1 1 d . . .
N1 N 0.4207(3) -0.1130(3) 0.6018(2) 0.0320(12) Uani 1 1 d . . .
N2 N 0.4742(3) -0.0876(3) 0.6978(2) 0.0314(12) Uani 1 1 d . . .
N3 N 1.0423(4) -0.1503(3) 1.0076(3) 0.0454(15) Uani 1 1 d . . .
N5 N 1.1408(3) 0.5541(3) 0.9008(3) 0.0419(15) Uani 1 1 d . . .
N6 N 1.1145(4) 0.5166(3) 0.7982(3) 0.0441(15) Uani 1 1 d . . .
N7 N 1.1041(3) 0.0079(3) 0.4976(2) 0.0383(13) Uani 1 1 d . . .
C1 C 0.2410(4) -0.1245(4) 0.6915(3) 0.0332(15) Uani 1 1 d . . .
C2 C 0.3820(5) -0.2183(4) 0.7307(4) 0.0615(19) Uani 1 1 d . . .
C3 C 0.2933(4) -0.1007(4) 0.7871(3) 0.0324(14) Uani 1 1 d . . .
C4 C 0.3933(4) -0.1254(4) 0.5544(3) 0.0380(15) Uani 1 1 d . . .
H4 H 0.3377 -0.1352 0.5629 0.046 Uiso 1 1 calc R . .
C5 C 0.4451(4) -0.1241(4) 0.4915(3) 0.0382(16) Uani 1 1 d . . .
H5 H 0.4239 -0.1335 0.4596 0.046 Uiso 1 1 calc R . .
C6 C 0.5262(4) -0.1092(4) 0.4779(3) 0.0346(15) Uani 1 1 d . . .
H6 H 0.5606 -0.1080 0.4364 0.042 Uiso 1 1 calc R . .
C7 C 0.5581(4) -0.0956(3) 0.5264(3) 0.0313(14) Uani 1 1 d . . .
C8 C 0.6424(4) -0.0776(4) 0.5167(3) 0.0375(16) Uani 1 1 d . . .
H8 H 0.6793 -0.0751 0.4760 0.045 Uiso 1 1 calc R . .
C9 C 0.6685(4) -0.0644(4) 0.5651(3) 0.0414(17) Uani 1 1 d . . .
H9 H 0.7231 -0.0526 0.5571 0.050 Uiso 1 1 calc R . .
C10 C 0.6137(4) -0.0682(4) 0.6297(3) 0.0355(15) Uani 1 1 d . . .
C11 C 0.6376(4) -0.0561(4) 0.6816(3) 0.0410(17) Uani 1 1 d . . .
H11 H 0.6923 -0.0456 0.6761 0.049 Uiso 1 1 calc R . .
C12 C 0.5817(4) -0.0594(4) 0.7415(3) 0.0326(15) Uani 1 1 d . . .
C13 C 0.4999(3) -0.0769(4) 0.7473(3) 0.0323(14) Uani 1 1 d . . .
H13 H 0.4621 -0.0811 0.7876 0.039 Uiso 1 1 calc R . .
C14 C 0.5310(3) -0.0847(3) 0.6388(3) 0.0281(14) Uani 1 1 d . . .
C15 C 0.5026(3) -0.0975(3) 0.5879(3) 0.0283(14) Uani 1 1 d . . .
C16 C 0.6030(4) -0.0467(4) 0.7990(3) 0.0350(15) Uani 1 1 d . . .
C17 C 0.5658(4) -0.0837(4) 0.8617(3) 0.0400(17) Uani 1 1 d . . .
H17 H 0.5297 -0.1182 0.8668 0.048 Uiso 1 1 calc R . .
C18 C 0.5820(4) -0.0697(4) 0.9163(3) 0.0414(17) Uani 1 1 d . . .
H18 H 0.5583 -0.0955 0.9577 0.050 Uiso 1 1 calc R . .
C19 C 0.6344(4) -0.0163(4) 0.9078(3) 0.0343(15) Uani 1 1 d . . .
C20 C 0.6597(4) 0.0126(4) 0.9546(3) 0.0367(16) Uani 1 1 d . . .
C21 C 0.6371(4) -0.0031(4) 1.0220(3) 0.0417(17) Uani 1 1 d . . .
H21 H 0.6006 -0.0380 1.0446 0.050 Uiso 1 1 calc R . .
C22 C 0.6695(4) 0.0337(4) 1.0546(3) 0.0468(18) Uani 1 1 d . . .
H22 H 0.6556 0.0231 1.0997 0.056 Uiso 1 1 calc R . .
C23 C 0.7224(4) 0.0863(4) 1.0209(3) 0.0470(18) Uani 1 1 d . . .
H23 H 0.7434 0.1109 1.0439 0.056 Uiso 1 1 calc R . .
C24 C 0.7454(4) 0.1035(4) 0.9536(3) 0.0424(17) Uani 1 1 d . . .
H24 H 0.7815 0.1389 0.9314 0.051 Uiso 1 1 calc R . .
C25 C 0.7125(4) 0.0663(4) 0.9210(3) 0.0332(15) Uani 1 1 d . . .
C26 C 0.7295(4) 0.0739(4) 0.8479(3) 0.0340(15) Uani 1 1 d . . .
C27 C 0.6738(3) 0.0200(3) 0.8446(3) 0.0280(14) Uani 1 1 d . . .
C28 C 0.6573(3) 0.0054(4) 0.7905(3) 0.0350(15) Uani 1 1 d . . .
H28 H 0.6822 0.0300 0.7491 0.042 Uiso 1 1 calc R . .
C29 C 0.8240(4) 0.0510(4) 0.8191(3) 0.0346(15) Uani 1 1 d . . .
H29A H 0.8557 0.0855 0.8260 0.042 Uiso 1 1 calc R . .
H29B H 0.8317 0.0576 0.7726 0.042 Uiso 1 1 calc R . .
C30 C 0.8634(4) -0.0316(4) 0.8466(3) 0.0363(16) Uani 1 1 d . . .
H30A H 0.8531 -0.0400 0.8934 0.044 Uiso 1 1 calc R . .
H30B H 0.8356 -0.0669 0.8367 0.044 Uiso 1 1 calc R . .
C31 C 0.9588(4) -0.0478(4) 0.8189(3) 0.0416(18) Uani 1 1 d . . .
H31A H 0.9867 -0.0156 0.8324 0.050 Uiso 1 1 calc R . .
H31B H 0.9689 -0.0340 0.7720 0.050 Uiso 1 1 calc R . .
C32 C 1.0003(5) -0.1319(4) 0.8395(3) 0.049(2) Uani 1 1 d . . .
H32A H 0.9725 -0.1638 0.8255 0.059 Uiso 1 1 calc R . .
H32B H 1.0600 -0.1379 0.8168 0.059 Uiso 1 1 calc R . .
C33 C 0.9957(4) -0.1613(4) 0.9129(3) 0.0391(17) Uani 1 1 d . . .
H33A H 0.9361 -0.1575 0.9358 0.047 Uiso 1 1 calc R . .
H33B H 1.0216 -0.2148 0.9210 0.047 Uiso 1 1 calc R . .
C34 C 1.0403(5) -0.1177(5) 0.9389(3) 0.053(2) Uani 1 1 d . . .
H34A H 1.0986 -0.1177 0.9135 0.063 Uiso 1 1 calc R . .
H34B H 1.0113 -0.0652 0.9343 0.063 Uiso 1 1 calc R . .
C35 C 1.1048(4) -0.2086(4) 1.0302(3) 0.0388(16) Uani 1 1 d . . .
C36 C 1.1763(4) -0.2453(4) 0.9941(4) 0.0495(19) Uani 1 1 d . . .
H36 H 1.1878 -0.2342 0.9490 0.059 Uiso 1 1 calc R . .
C37 C 1.2303(5) -0.2997(5) 1.0285(4) 0.056(2) Uani 1 1 d . . .
H37 H 1.2785 -0.3269 1.0058 0.067 Uiso 1 1 calc R . .
C38 C 1.2156(5) -0.3150(5) 1.0945(4) 0.060(2) Uani 1 1 d . . .
H38 H 1.2543 -0.3512 1.1155 0.073 Uiso 1 1 calc R . .
C39 C 1.1435(4) -0.2774(4) 1.1309(3) 0.0484(19) Uani 1 1 d . . .
H39 H 1.1335 -0.2880 1.1758 0.058 Uiso 1 1 calc R . .
C40 C 1.0869(4) -0.2236(4) 1.0984(3) 0.0394(16) Uani 1 1 d . . .
C41 C 1.0086(5) -0.1734(4) 1.1184(3) 0.0493(18) Uani 1 1 d . . .
C42 C 0.9569(5) -0.1645(5) 1.1806(4) 0.066(2) Uani 1 1 d . . .
H42 H 0.9712 -0.1950 1.2187 0.080 Uiso 1 1 calc R . .
C43 C 0.8871(8) -0.1105(7) 1.1818(5) 0.120(4) Uani 1 1 d . . .
H43 H 0.8546 -0.1013 1.2217 0.144 Uiso 1 1 calc R . .
C44 C 0.8600(8) -0.0655(6) 1.1230(5) 0.119(4) Uani 1 1 d . . .
H44 H 0.8094 -0.0303 1.1262 0.142 Uiso 1 1 calc R . .
C45 C 0.9088(6) -0.0746(5) 1.0622(4) 0.075(3) Uani 1 1 d . . .
H45 H 0.8923 -0.0457 1.0245 0.090 Uiso 1 1 calc R . .
C46 C 0.9836(5) -0.1289(4) 1.0602(3) 0.0529(19) Uani 1 1 d . . .
C47 C 0.7005(3) 0.1567(4) 0.8129(3) 0.0434(17) Uani 1 1 d D . .
H47A H 0.7362 0.1892 0.8178 0.052 Uiso 1 1 calc R . .
H47B H 0.7102 0.1583 0.7670 0.052 Uiso 1 1 calc R . .
C48 C 0.6063(4) 0.1897(4) 0.8373(4) 0.067(3) Uani 1 1 d D . .
H48A H 0.5701 0.1581 0.8316 0.081 Uiso 1 1 calc R . .
H48B H 0.5959 0.1877 0.8833 0.081 Uiso 1 1 calc R . .
C49 C 0.5812(5) 0.2718(4) 0.8022(5) 0.106(4) Uani 1 1 d D . .
H49A H 0.5894 0.2746 0.7562 0.127 Uiso 1 1 calc R . .
H49B H 0.6165 0.3044 0.8076 0.127 Uiso 1 1 calc R . .
C50 C 0.4858(5) 0.2984(6) 0.8316(6) 0.198(9) Uani 1 1 d D . .
H50A H 0.4554 0.2595 0.8304 0.238 Uiso 1 1 calc R . .
H50B H 0.4823 0.2951 0.8771 0.238 Uiso 1 1 calc R . .
C51 C 0.4314(4) 0.3754(7) 0.8080(5) 0.350(13) Uani 1 1 d D . .
H51A H 0.4406 0.3870 0.7612 0.420 Uiso 1 1 calc R . .
H51B H 0.4470 0.4160 0.8208 0.420 Uiso 1 1 calc R . .
C52 C 0.3363(4) 0.3681(9) 0.8396(7) 0.152(5) Uani 1 1 d DU . .
H52A H 0.2992 0.4106 0.8185 0.183 Uiso 1 1 calc R . .
H52B H 0.3243 0.3211 0.8345 0.183 Uiso 1 1 calc R . .
C53 C 0.3391(4) 0.4171(4) 0.9411(4) 0.135(5) Uani 1 1 d GU . .
C54 C 0.3677(5) 0.4864(4) 0.9124(4) 0.160(5) Uani 1 1 d GU . .
H54 H 0.3791 0.5031 0.8676 0.192 Uiso 1 1 calc R . .
C55 C 0.3794(6) 0.5307(4) 0.9508(5) 0.108(4) Uani 1 1 d GU . .
H55 H 0.3986 0.5771 0.9316 0.130 Uiso 1 1 calc R . .
C56 C 0.3625(6) 0.5057(5) 1.0178(5) 0.222(6) Uani 1 1 d GU . .
H56 H 0.3703 0.5353 1.0435 0.266 Uiso 1 1 calc R . .
C57 C 0.3338(6) 0.4364(5) 1.0465(4) 0.131(5) Uani 1 1 d GU . .
H57 H 0.3225 0.4197 1.0913 0.157 Uiso 1 1 calc R . .
C58 C 0.3222(5) 0.3921(4) 1.0081(4) 0.153(5) Uani 1 1 d GDU . .
N4 N 0.3210(7) 0.3682(7) 0.9044(5) 0.147(4) Uani 1 1 d DU . .
C59 C 0.2974(4) 0.3201(3) 1.0107(4) 0.117(4) Uani 1 1 d GDU . .
C60 C 0.2685(6) 0.2670(5) 1.0662(4) 0.216(6) Uani 1 1 d GU . .
H60 H 0.2679 0.2739 1.1068 0.259 Uiso 1 1 calc R . .
C61 C 0.2404(6) 0.2036(4) 1.0610(5) 0.160(5) Uani 1 1 d GU . .
H61 H 0.2210 0.1681 1.0981 0.192 Uiso 1 1 calc R . .
C62 C 0.2413(6) 0.1932(4) 1.0003(6) 0.122(4) Uani 1 1 d GU . .
H62 H 0.2225 0.1508 0.9968 0.147 Uiso 1 1 d R . .
C63 C 0.2703(6) 0.2463(6) 0.9448(5) 0.172(6) Uani 1 1 d GU . .
H63 H 0.2709 0.2394 0.9042 0.207 Uiso 1 1 calc R . .
C64 C 0.2983(5) 0.3097(5) 0.9501(4) 0.106(4) Uani 1 1 d GU . .
C65 C 1.1548(4) 0.6771(4) 0.7135(3) 0.0460(17) Uiso 1 1 d . . .
C66 C 1.1822(4) 0.7085(4) 0.8182(3) 0.0432(18) Uani 1 1 d . . .
C67 C 1.2755(4) 0.5805(4) 0.7709(3) 0.0444(19) Uani 1 1 d . . .
C68 C 1.1532(4) 0.5738(4) 0.9507(3) 0.0478(18) Uani 1 1 d . . .
H68 H 1.1714 0.6202 0.9437 0.057 Uiso 1 1 calc R . .
C69 C 1.1407(4) 0.5294(4) 1.0130(3) 0.0475(18) Uani 1 1 d . . .
H69 H 1.1501 0.5458 1.0467 0.057 Uiso 1 1 calc R . .
C70 C 1.1140(4) 0.4603(4) 1.0242(3) 0.0441(18) Uani 1 1 d . . .
H70 H 1.1046 0.4297 1.0658 0.053 Uiso 1 1 calc R . .
C71 C 1.1011(4) 0.4369(4) 0.9722(3) 0.0354(16) Uani 1 1 d . . .
C72 C 1.0741(4) 0.3651(4) 0.9791(3) 0.0400(17) Uani 1 1 d . . .
H72 H 1.0664 0.3314 1.0192 0.048 Uiso 1 1 calc R . .
C73 C 1.0600(4) 0.3467(4) 0.9274(3) 0.0460(18) Uani 1 1 d . . .
H73 H 1.0413 0.3009 0.9330 0.055 Uiso 1 1 calc R . .
C74 C 1.0732(4) 0.3967(4) 0.8637(3) 0.0425(18) Uani 1 1 d . . .
C75 C 1.0611(5) 0.3798(4) 0.8089(3) 0.051(2) Uani 1 1 d . . .
H75 H 1.0437 0.3339 0.8122 0.061 Uiso 1 1 calc R . .
C76 C 1.0746(5) 0.4312(4) 0.7486(3) 0.050(2) Uani 1 1 d . . .
C77 C 1.1022(5) 0.4990(4) 0.7461(3) 0.0505(19) Uani 1 1 d . . .
H77 H 1.1124 0.5333 0.7065 0.061 Uiso 1 1 calc R . .
C78 C 1.1019(4) 0.4654(4) 0.8563(3) 0.0380(17) Uani 1 1 d . . .
C79 C 1.1141(4) 0.4864(4) 0.9108(3) 0.0390(17) Uani 1 1 d . . .
C80 C 1.0602(5) 0.4160(4) 0.6898(3) 0.0499(19) Uani 1 1 d . . .
C81 C 1.1127(6) 0.4406(4) 0.6300(4) 0.063(2) Uani 1 1 d . . .
H81 H 1.1581 0.4644 0.6276 0.075 Uiso 1 1 calc R . .
C82 C 1.0982(6) 0.4302(4) 0.5740(4) 0.067(3) Uani 1 1 d . . .
H82 H 1.1324 0.4480 0.5339 0.081 Uiso 1 1 calc R . .
C83 C 1.0313(6) 0.3924(4) 0.5787(3) 0.054(2) Uani 1 1 d . . .
C84 C 1.0004(6) 0.3749(4) 0.5281(4) 0.067(3) Uani 1 1 d . . .
C85 C 1.0313(8) 0.3887(5) 0.4591(4) 0.084(3) Uani 1 1 d . . .
H85 H 1.0783 0.4135 0.4395 0.100 Uiso 1 1 calc R . .
C86 C 0.9910(8) 0.3651(5) 0.4222(5) 0.101(4) Uani 1 1 d . . .
H86 H 1.0112 0.3721 0.3776 0.122 Uiso 1 1 calc R . .
C87 C 0.9186(8) 0.3302(6) 0.4535(5) 0.098(3) Uani 1 1 d . . .
H87 H 0.8903 0.3159 0.4283 0.118 Uiso 1 1 calc R . .
C88 C 0.8869(6) 0.3158(5) 0.5205(4) 0.076(3) Uani 1 1 d . . .
H88 H 0.8394 0.2915 0.5396 0.091 Uiso 1 1 calc R . .
C89 C 0.9285(6) 0.3391(4) 0.5580(4) 0.061(2) Uani 1 1 d . . .
C90 C 0.9089(5) 0.3294(4) 0.6307(4) 0.053(2) Uani 1 1 d . . .
C91 C 0.9786(5) 0.3671(4) 0.6374(3) 0.0481(19) Uani 1 1 d . . .
C92 C 0.9936(5) 0.3780(4) 0.6939(3) 0.051(2) Uani 1 1 d . . .
H92 H 0.9594 0.3601 0.7341 0.061 Uiso 1 1 calc R . .
C93 C 0.9197(4) 0.2440(4) 0.6627(3) 0.0473(17) Uani 1 1 d . . .
H93A H 0.9086 0.2391 0.7092 0.057 Uiso 1 1 calc R . .
H93B H 0.8759 0.2227 0.6544 0.057 Uiso 1 1 calc R . .
C94 C 1.0066(4) 0.1946(4) 0.6419(3) 0.0376(16) Uani 1 1 d . . .
H94A H 1.0204 0.2010 0.5951 0.045 Uiso 1 1 calc R . .
H94B H 1.0507 0.2120 0.6536 0.045 Uiso 1 1 calc R . .
C95 C 1.0069(4) 0.1109(4) 0.6731(3) 0.0379(16) Uani 1 1 d . . .
H95A H 0.9886 0.1054 0.7197 0.046 Uiso 1 1 calc R . .
H95B H 0.9652 0.0931 0.6589 0.046 Uiso 1 1 calc R . .
C96 C 1.0928(4) 0.0603(4) 0.6578(3) 0.0391(16) Uani 1 1 d . . .
H96A H 1.0883 0.0092 0.6838 0.047 Uiso 1 1 calc R . .
H96B H 1.1346 0.0790 0.6712 0.047 Uiso 1 1 calc R . .
C97 C 1.1273(3) 0.0550(4) 0.5866(3) 0.0346(15) Uani 1 1 d . . .
H97A H 1.1330 0.1057 0.5601 0.042 Uiso 1 1 calc R . .
H97B H 1.1839 0.0239 0.5818 0.042 Uiso 1 1 calc R . .
C98 C 1.0695(4) 0.0208(4) 0.5623(3) 0.0392(16) Uani 1 1 d . . .
H98A H 1.0589 -0.0274 0.5918 0.047 Uiso 1 1 calc R . .
H98B H 1.0148 0.0548 0.5633 0.047 Uiso 1 1 calc R . .
C99 C 1.0908(4) 0.0589(4) 0.4418(3) 0.0354(15) Uani 1 1 d . . .
C100 C 1.0448(4) 0.1314(4) 0.4323(3) 0.0497(19) Uani 1 1 d . . .
H100 H 1.0180 0.1539 0.4674 0.060 Uiso 1 1 calc R . .
C101 C 1.0382(5) 0.1717(4) 0.3695(4) 0.055(2) Uani 1 1 d . . .
H101 H 1.0072 0.2209 0.3627 0.066 Uiso 1 1 calc R . .
C102 C 1.0786(5) 0.1370(5) 0.3174(4) 0.056(2) Uani 1 1 d . . .
H102 H 1.0723 0.1634 0.2761 0.068 Uiso 1 1 calc R . .
C103 C 1.1266(4) 0.0666(4) 0.3247(3) 0.0422(17) Uani 1 1 d . . .
H103 H 1.1544 0.0458 0.2887 0.051 Uiso 1 1 calc R . .
C104 C 1.1339(4) 0.0255(4) 0.3869(3) 0.0363(15) Uani 1 1 d . . .
C105 C 1.1753(4) -0.0496(4) 0.4133(3) 0.0364(16) Uani 1 1 d . . .
C106 C 1.2267(4) -0.1102(4) 0.3862(3) 0.0427(17) Uani 1 1 d . . .
H106 H 1.2395 -0.1062 0.3417 0.051 Uiso 1 1 calc R . .
C107 C 1.2577(5) -0.1750(4) 0.4261(4) 0.052(2) Uani 1 1 d . . .
H107 H 1.2937 -0.2145 0.4081 0.062 Uiso 1 1 calc R . .
C108 C 1.2364(5) -0.1834(5) 0.4939(3) 0.051(2) Uani 1 1 d . . .
H108 H 1.2574 -0.2289 0.5197 0.061 Uiso 1 1 calc R . .
C109 C 1.1858(4) -0.1269(4) 0.5228(3) 0.0481(18) Uani 1 1 d . . .
H109 H 1.1721 -0.1330 0.5676 0.058 Uiso 1 1 calc R . .
C110 C 1.1548(4) -0.0581(4) 0.4819(3) 0.0377(15) Uani 1 1 d . . .
C111 C 0.8199(6) 0.3662(4) 0.6596(4) 0.082(3) Uani 1 1 d D . .
H11A H 0.8153 0.3621 0.7053 0.098 Uiso 1 1 calc R . .
H11B H 0.7787 0.3380 0.6560 0.098 Uiso 1 1 calc R . .
C112 C 0.7959(5) 0.4498(5) 0.6280(6) 0.136(6) Uani 1 1 d D . .
H11C H 0.7994 0.4550 0.5823 0.163 Uiso 1 1 calc R . .
H11D H 0.8355 0.4792 0.6321 0.163 Uiso 1 1 calc R . .
C113 C 0.7033(6) 0.4805(6) 0.6615(7) 0.1929(8) Uani 1 1 d DU . .
H11E H 0.7029 0.4815 0.7056 0.231 Uiso 1 1 calc R . .
H11F H 0.6664 0.4450 0.6639 0.231 Uiso 1 1 calc R . .
C114 C 0.6646(6) 0.5613(8) 0.6279(9) 0.2870(8) Uani 1 1 d DU A .
H11G H 0.6686 0.5633 0.5826 0.344 Uiso 1 1 calc R . .
H11H H 0.6952 0.5992 0.6305 0.344 Uiso 1 1 calc R . .
C115 C 0.5693(6) 0.5770(3) 0.6638(5) 0.2991(8) Uani 1 1 d DU . .
C116 C 0.5260(6) 0.6547(5) 0.6298(10) 0.2633(8) Uani 0.60 1 d PDU A 1
C117 C 0.6318(5) 0.7113(5) 0.6459(3) 0.114(6) Uani 0.60 1 d PGDU A 1
C118 C 0.6044(6) 0.7149(7) 0.7108(3) 0.176(7) Uani 0.60 1 d PGU A 1
C119 C 0.6553(8) 0.7392(8) 0.7403(4) 0.089(5) Uani 0.60 1 d PGU A 1
C120 C 0.7336(7) 0.7600(8) 0.7048(6) 0.117(6) Uani 0.60 1 d PGU A 1
C121 C 0.7610(6) 0.7564(7) 0.6398(5) 0.080(4) Uani 0.60 1 d PGU A 1
C122 C 0.7101(5) 0.7320(7) 0.6103(3) 0.127(6) Uani 0.60 1 d PGDU A 1
N8 N 0.5880(4) 0.7018(4) 0.6025(3) 0.071(3) Uani 0.60 1 d PDU A 1
C123 C 0.7230(7) 0.7341(7) 0.5441(3) 0.155(5) Uani 0.60 1 d PGDU A 1
C124 C 0.7806(7) 0.7549(8) 0.4857(4) 0.122(5) Uani 0.60 1 d PGU A 1
C125 C 0.7638(9) 0.7512(9) 0.4279(3) 0.122(5) Uani 0.60 1 d PGU A 1
C126 C 0.6894(10) 0.7268(10) 0.4284(5) 0.128(5) Uani 0.60 1 d PGU A 1
C127 C 0.6318(8) 0.7060(10) 0.4867(6) 0.159(5) Uani 0.60 1 d PGU A 1
C128 C 0.6486(7) 0.7097(8) 0.5446(4) 0.105(4) Uani 0.60 1 d PGDU A 1
C16A C 0.5608(18) 0.6482(9) 0.6071(6) 0.2643(8) Uani 0.40 1 d PDU A 2
C17A C 0.4810(2) 0.66586(12) 0.5297(3) 0.154(7) Uani 0.40 1 d PGDU A 2
C18A C 0.4040(3) 0.64654(16) 0.5695(4) 0.070(5) Uani 0.40 1 d PGDU A 2
C19A C 0.3471(3) 0.6237(2) 0.5443(4) 0.181(8) Uani 0.40 1 d PGDU A 2
C20A C 0.3672(3) 0.6202(2) 0.4793(4) 0.110(7) Uani 0.40 1 d PGDU A 2
C21A C 0.4442(4) 0.6396(2) 0.4395(4) 0.201(8) Uani 0.40 1 d PGDU A 2
C22A C 0.5011(3) 0.66238(15) 0.4647(3) 0.099(6) Uani 0.40 1 d PGDU A 2
N8' N 0.5482(3) 0.69055(14) 0.5452(3) 0.090(5) Uani 0.40 1 d PDU A 2
C23A C 0.5783(4) 0.6848(2) 0.4443(5) 0.176(8) Uani 0.40 1 d PGDU A 2
C24A C 0.6224(6) 0.6894(3) 0.3801(4) 0.289(8) Uani 0.40 1 d PGDU A 2
C25A C 0.7021(6) 0.7126(4) 0.3593(5) 0.193(8) Uani 0.40 1 d PGDU A 2
C26A C 0.7378(4) 0.7312(3) 0.4028(6) 0.271(8) Uani 0.40 1 d PGDU A 2
C27A C 0.6937(4) 0.7266(3) 0.4670(6) 0.177(8) Uani 0.40 1 d PGDU A 2
C28A C 0.6140(4) 0.7034(3) 0.4878(4) 0.114(7) Uani 0.40 1 d PGDU A 2
O7 O 0.6415(11) 0.7337(8) 0.7861(8) 0.117(7) Uani 0.50 1 d P B 3
O8 O 0.2814(13) 0.5484(13) 0.5179(12) 0.204(10) Uani 0.50 1 d P C 3
C129 C 0.4238(7) 0.1415(8) 0.7222(6) 0.110(3) Uani 1 1 d U . .
H12A H 0.3876 0.1913 0.7160 0.132 Uiso 1 1 calc R . .
H12B H 0.4033 0.1089 0.7034 0.132 Uiso 1 1 calc R . .
Cl3 Cl 0.4132(2) 0.10459(17) 0.80220(14) 0.1006(10) Uani 1 1 d U . .
Cl4 Cl 0.52881(18) 0.15145(17) 0.68059(12) 0.0884(9) Uani 1 1 d U . .
C130 C 0.4666(8) 0.7520(7) 0.9790(6) 0.109(3) Uani 1 1 d U . .
H13A H 0.5243 0.7628 0.9700 0.130 Uiso 1 1 calc R . .
H13B H 0.4274 0.7893 1.0016 0.130 Uiso 1 1 calc R . .
Cl5 Cl 0.4331(2) 0.75492(19) 0.89494(16) 0.1106(10) Uani 1 1 d U . .
Cl6 Cl 0.4608(2) 0.6651(3) 1.0226(2) 0.1570(17) Uani 1 1 d U . .
Cl7 Cl 0.8821(4) 0.5998(4) 0.7732(3) 0.1084(19) Uani 0.50 1 d PDU D 1
Cl8 Cl 0.7917(6) 0.4783(4) 0.7967(4) 0.157(3) Uani 0.50 1 d PDU D 1
C131 C 0.8148(7) 0.5642(6) 0.7404(6) 0.161(3) Uani 0.50 1 d PDU D 1
Cl7' Cl 0.8731(8) 0.5826(7) 0.7070(4) 0.209(3) Uani 0.50 1 d PDU E 2
Cl8' Cl 0.8512(6) 0.4874(4) 0.8188(4) 0.138(3) Uani 0.50 1 d PDU E 2
C31A C 0.839(2) 0.5879(5) 0.7899(5) 0.155(4) Uani 0.50 1 d PDU E 2
O9 O 0.650(3) 0.516(3) 0.374(2) 0.333(8) Uani 0.50 1 d PU . .
O10 O 0.4183(7) 0.4804(8) 0.1649(5) 0.190(5) Uani 1 1 d . . .

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 0.02654(10) 0.04621(13) 0.02320(11) -0.01418(9) -0.00236(8) -0.01594(10)
Re2 0.05866(15) 0.03805(13) 0.03685(13) -0.01408(11) -0.00696(12) -0.02111(12)
Cl1 0.0405(7) 0.0596(9) 0.0363(8) -0.0104(7) -0.0067(6) -0.0227(7)
Cl2 0.0685(11) 0.0650(11) 0.0617(11) -0.0186(9) -0.0130(9) -0.0212(10)
O1 0.0358(19) 0.058(3) 0.039(2) -0.015(2) -0.0070(17) -0.0280(19)
O2 0.064(3) 0.074(4) 0.122(5) -0.042(3) -0.026(3) -0.011(3)
O3 0.050(2) 0.065(3) 0.026(2) -0.0208(19) 0.0003(18) -0.026(2)
O4 0.106(4) 0.061(3) 0.044(3) -0.013(2) -0.023(3) -0.023(3)
O5 0.095(4) 0.067(4) 0.091(4) -0.025(3) -0.011(4) -0.014(4)
O6 0.058(2) 0.042(2) 0.042(2) -0.0168(19) -0.003(2) -0.026(2)
N1 0.030(2) 0.052(3) 0.022(2) -0.012(2) -0.0052(18) -0.017(2)
N2 0.023(2) 0.054(3) 0.025(2) -0.017(2) 0.0006(18) -0.019(2)
N3 0.051(3) 0.053(3) 0.040(3) -0.013(2) -0.019(2) -0.008(3)
N5 0.048(3) 0.040(3) 0.044(3) -0.014(2) -0.010(2) -0.014(2)
N6 0.055(3) 0.040(3) 0.045(3) -0.019(2) -0.004(2) -0.017(3)
N7 0.027(2) 0.067(3) 0.032(2) -0.023(2) -0.0043(19) -0.020(2)
C1 0.040(3) 0.049(3) 0.013(2) -0.011(2) -0.003(2) -0.010(3)
C2 0.099(4) 0.060(4) 0.049(4) 0.027(3) -0.046(3) -0.070(3)
C3 0.033(3) 0.041(3) 0.032(3) -0.013(2) -0.011(2) -0.013(3)
C4 0.032(3) 0.063(4) 0.032(3) -0.023(3) -0.004(2) -0.021(3)
C5 0.039(3) 0.056(3) 0.030(3) -0.021(3) -0.003(2) -0.020(3)
C6 0.045(3) 0.051(3) 0.015(2) -0.008(2) -0.002(2) -0.026(3)
C7 0.037(3) 0.036(3) 0.025(3) -0.014(2) -0.004(2) -0.010(3)
C8 0.039(3) 0.052(4) 0.028(3) -0.011(3) -0.003(2) -0.023(3)
C9 0.027(3) 0.071(4) 0.032(3) -0.020(3) 0.006(2) -0.025(3)
C10 0.028(3) 0.058(3) 0.028(3) -0.020(3) 0.001(2) -0.019(3)
C11 0.029(3) 0.070(4) 0.033(3) -0.018(3) -0.003(2) -0.022(3)
C12 0.037(3) 0.047(3) 0.020(3) -0.008(2) 0.000(2) -0.025(3)
C13 0.026(3) 0.053(3) 0.026(3) -0.019(2) -0.004(2) -0.013(3)
C14 0.026(2) 0.038(3) 0.026(3) -0.013(2) -0.006(2) -0.010(2)
C15 0.026(2) 0.036(3) 0.029(3) -0.011(2) -0.005(2) -0.013(2)
C16 0.029(3) 0.058(4) 0.027(3) -0.019(3) -0.007(2) -0.013(3)
C17 0.034(3) 0.061(4) 0.031(3) -0.011(3) -0.004(2) -0.024(3)
C18 0.043(3) 0.070(4) 0.018(3) -0.010(3) 0.001(2) -0.032(3)
C19 0.032(3) 0.054(4) 0.024(3) -0.009(3) -0.009(2) -0.017(3)
C20 0.030(3) 0.059(4) 0.029(3) -0.021(3) -0.003(2) -0.013(3)
C21 0.042(3) 0.062(4) 0.026(3) -0.016(3) -0.004(3) -0.015(3)
C22 0.056(4) 0.073(4) 0.021(3) -0.020(3) -0.003(3) -0.024(3)
C23 0.056(4) 0.067(4) 0.028(3) -0.022(3) -0.007(3) -0.019(3)
C24 0.047(3) 0.052(4) 0.037(3) -0.016(3) -0.008(3) -0.022(3)
C25 0.036(3) 0.043(3) 0.023(3) -0.008(2) -0.009(2) -0.009(3)
C26 0.036(3) 0.050(3) 0.022(3) -0.010(2) -0.005(2) -0.016(3)
C27 0.026(2) 0.041(3) 0.021(3) -0.008(2) -0.002(2) -0.016(2)
C28 0.028(3) 0.058(4) 0.027(3) -0.015(3) -0.004(2) -0.018(3)
C29 0.031(3) 0.052(4) 0.026(3) -0.006(3) -0.010(2) -0.018(3)
C30 0.033(3) 0.054(4) 0.024(3) -0.013(3) -0.003(2) -0.011(3)
C31 0.041(3) 0.064(4) 0.021(3) -0.004(3) -0.010(2) -0.014(3)
C32 0.056(4) 0.062(4) 0.026(3) -0.012(3) -0.010(3) 0.001(4)
C33 0.046(3) 0.044(3) 0.033(3) -0.012(3) -0.009(3) -0.014(3)
C34 0.065(4) 0.064(5) 0.036(4) 0.003(3) -0.023(3) -0.028(4)
C35 0.048(3) 0.047(3) 0.032(3) -0.015(3) -0.014(3) -0.017(3)
C36 0.049(4) 0.064(4) 0.045(4) -0.019(3) -0.008(3) -0.023(3)
C37 0.046(4) 0.077(5) 0.049(4) -0.021(4) -0.015(3) -0.007(4)
C38 0.055(4) 0.067(5) 0.060(5) -0.003(4) -0.029(3) -0.006(4)
C39 0.057(4) 0.061(4) 0.037(3) -0.012(3) -0.016(3) -0.021(3)
C40 0.046(3) 0.046(3) 0.035(3) -0.010(3) -0.012(3) -0.020(3)
C41 0.064(4) 0.059(4) 0.039(3) -0.025(3) -0.020(3) -0.013(3)
C42 0.068(5) 0.085(5) 0.049(4) -0.037(4) -0.027(3) 0.023(4)
C43 0.115(8) 0.169(9) 0.090(6) -0.093(5) -0.039(5) 0.044(7)
C44 0.129(8) 0.135(7) 0.105(6) -0.086(5) -0.061(6) 0.065(7)
C45 0.093(6) 0.062(4) 0.085(5) -0.044(4) -0.045(4) 0.021(5)
C46 0.070(4) 0.051(4) 0.054(4) -0.025(3) -0.036(3) 0.000(4)
C47 0.049(3) 0.057(4) 0.034(3) -0.017(3) -0.010(3) -0.017(3)
C48 0.059(5) 0.077(6) 0.064(5) -0.024(4) -0.021(4) 0.012(4)
C49 0.093(7) 0.086(7) 0.134(9) -0.030(7) -0.054(6) 0.036(6)
C50 0.210(14) 0.208(16) 0.090(10) -0.004(10) -0.045(9) 0.118(12)
C51 0.58(3) 0.32(3) 0.23(2) 0.133(18) -0.21(2) -0.31(2)
C52 0.145(7) 0.145(7) 0.148(7) -0.032(6) -0.034(6) 0.014(6)
C53 0.136(7) 0.122(7) 0.150(7) -0.028(6) -0.033(6) -0.025(6)
C54 0.145(7) 0.166(8) 0.157(8) -0.025(6) -0.032(6) -0.017(6)
C55 0.114(6) 0.089(5) 0.139(6) -0.056(5) -0.035(5) -0.006(5)
C56 0.225(9) 0.217(9) 0.229(9) -0.061(6) -0.045(6) -0.038(7)
C57 0.110(6) 0.124(7) 0.154(7) -0.027(6) -0.027(5) -0.017(5)
C58 0.150(7) 0.145(7) 0.164(8) -0.039(6) -0.028(6) -0.029(6)
N4 0.131(6) 0.133(6) 0.162(7) -0.034(5) -0.012(5) -0.012(5)
C59 0.091(6) 0.109(7) 0.126(7) 0.008(5) -0.026(5) -0.006(5)
C60 0.204(8) 0.208(9) 0.229(9) -0.036(6) -0.048(6) -0.036(7)
C61 0.143(7) 0.153(8) 0.176(8) -0.018(6) -0.036(6) -0.028(6)
C62 0.106(6) 0.091(6) 0.146(7) -0.012(5) -0.007(5) -0.010(5)
C63 0.146(8) 0.152(8) 0.198(8) -0.038(6) -0.013(6) -0.014(6)
C64 0.086(6) 0.080(6) 0.137(7) -0.017(5) -0.010(5) -0.011(5)
C66 0.050(4) 0.048(4) 0.031(3) -0.011(3) -0.003(3) -0.012(3)
C67 0.020(3) 0.077(5) 0.038(3) -0.017(3) 0.006(2) -0.022(3)
C68 0.057(4) 0.051(4) 0.048(4) -0.019(3) -0.014(3) -0.021(3)
C69 0.052(4) 0.052(4) 0.052(4) -0.023(3) -0.014(3) -0.017(3)
C70 0.039(3) 0.053(4) 0.044(4) -0.016(3) -0.010(3) -0.010(3)
C71 0.030(3) 0.040(3) 0.041(3) -0.013(3) -0.010(2) -0.008(3)
C72 0.045(3) 0.031(3) 0.044(4) -0.003(3) -0.010(3) -0.012(3)
C73 0.061(4) 0.035(3) 0.049(4) -0.010(3) -0.011(3) -0.023(3)
C74 0.048(3) 0.035(3) 0.047(4) -0.017(3) -0.001(3) -0.015(3)
C75 0.075(5) 0.041(3) 0.045(4) -0.021(3) -0.008(3) -0.018(3)
C76 0.075(4) 0.041(3) 0.041(4) -0.016(3) -0.008(3) -0.021(3)
C77 0.069(4) 0.051(4) 0.042(3) -0.024(3) -0.010(3) -0.018(3)
C78 0.045(3) 0.038(3) 0.032(3) -0.008(3) -0.005(3) -0.015(3)
C79 0.036(3) 0.035(3) 0.050(4) -0.022(3) -0.002(3) -0.008(3)
C80 0.080(5) 0.044(3) 0.034(3) -0.015(3) -0.002(3) -0.032(3)
C81 0.099(5) 0.049(4) 0.055(4) -0.024(3) -0.007(4) -0.038(4)
C82 0.120(7) 0.047(4) 0.039(4) -0.008(3) -0.006(4) -0.038(4)
C83 0.090(5) 0.042(4) 0.036(3) -0.015(3) -0.013(3) -0.015(4)
C84 0.117(7) 0.039(4) 0.057(4) -0.024(3) -0.026(4) -0.012(4)
C85 0.178(9) 0.038(4) 0.046(4) -0.003(3) -0.034(5) -0.035(5)
C86 0.210(10) 0.058(5) 0.060(5) -0.012(4) -0.061(6) -0.035(7)
C87 0.167(9) 0.066(6) 0.088(6) -0.025(5) -0.077(6) -0.003(6)
C88 0.096(6) 0.072(5) 0.079(5) -0.038(4) -0.049(4) 0.009(5)
C89 0.087(5) 0.054(4) 0.057(4) -0.031(3) -0.035(4) 0.006(4)
C90 0.057(4) 0.052(4) 0.061(4) -0.031(3) -0.017(3) -0.007(3)
C91 0.072(4) 0.035(3) 0.047(4) -0.021(3) -0.014(3) -0.014(3)
C92 0.076(5) 0.043(3) 0.043(4) -0.023(3) -0.008(3) -0.017(3)
C93 0.053(4) 0.064(4) 0.041(3) -0.034(3) -0.006(3) -0.019(3)
C94 0.044(3) 0.046(3) 0.034(3) -0.018(3) -0.010(2) -0.017(3)
C95 0.041(3) 0.053(3) 0.028(3) -0.021(3) 0.001(2) -0.021(3)
C96 0.035(3) 0.060(4) 0.032(3) -0.019(3) -0.004(2) -0.020(3)
C97 0.027(3) 0.056(3) 0.032(3) -0.023(3) -0.004(2) -0.017(3)
C98 0.027(3) 0.070(4) 0.031(3) -0.028(3) 0.001(2) -0.016(3)
C99 0.028(3) 0.054(3) 0.036(3) -0.022(3) -0.004(2) -0.021(3)
C100 0.046(3) 0.075(4) 0.041(3) -0.030(3) -0.008(3) -0.018(3)
C101 0.051(4) 0.055(4) 0.071(5) -0.025(4) -0.023(3) -0.011(3)
C102 0.063(4) 0.075(5) 0.044(4) -0.019(4) -0.015(3) -0.025(4)
C103 0.042(3) 0.062(4) 0.032(3) -0.019(3) -0.007(3) -0.018(3)
C104 0.029(3) 0.068(4) 0.022(3) -0.016(3) -0.001(2) -0.028(3)
C105 0.031(3) 0.062(4) 0.023(3) -0.012(3) -0.001(2) -0.025(3)
C106 0.040(3) 0.065(4) 0.033(3) -0.026(3) 0.003(3) -0.023(3)
C107 0.052(4) 0.063(4) 0.051(4) -0.027(3) -0.009(3) -0.016(3)
C108 0.057(4) 0.064(4) 0.041(4) -0.017(3) -0.013(3) -0.022(4)
C109 0.049(3) 0.075(4) 0.035(3) -0.021(3) -0.005(3) -0.033(3)
C110 0.028(3) 0.069(4) 0.028(3) -0.026(3) 0.003(2) -0.026(3)
C111 0.070(5) 0.096(6) 0.096(6) -0.061(5) -0.024(4) 0.009(5)
C112 0.113(9) 0.101(8) 0.163(11) -0.061(8) 0.013(8) 0.030(8)
C113 0.1929(10) 0.1928(10) 0.1927(11) -0.0420(7) -0.0428(7) -0.0317(7)
C114 0.2870(10) 0.2870(10) 0.2870(11) -0.0624(7) -0.0638(7) -0.0477(7)
C115 0.2990(10) 0.2991(10) 0.2991(11) -0.0651(7) -0.0665(7) -0.0496(7)
C116 0.2634(10) 0.2633(10) 0.2633(10) -0.0574(7) -0.0585(7) -0.0438(7)
C117 0.110(8) 0.111(8) 0.110(8) -0.024(6) -0.023(6) 0.004(6)
C118 0.168(9) 0.172(9) 0.183(9) -0.034(7) -0.040(7) -0.023(7)
C119 0.084(7) 0.083(7) 0.102(7) -0.022(6) -0.020(6) -0.017(6)
C120 0.115(8) 0.094(8) 0.133(8) -0.018(6) -0.018(6) -0.020(6)
C121 0.082(7) 0.068(6) 0.089(7) -0.009(5) -0.020(5) -0.019(5)
C122 0.125(8) 0.117(8) 0.132(8) -0.018(6) -0.023(6) -0.022(6)
N8 0.055(5) 0.059(5) 0.088(6) -0.013(5) -0.001(5) -0.009(4)
C123 0.158(6) 0.147(7) 0.157(7) -0.034(5) -0.031(5) -0.024(5)
C124 0.121(6) 0.111(6) 0.125(6) -0.024(5) -0.017(5) -0.018(5)
C125 0.119(6) 0.112(6) 0.126(6) -0.021(5) -0.019(5) -0.020(5)
C126 0.127(6) 0.123(6) 0.126(6) -0.028(5) -0.021(5) -0.011(5)
C127 0.155(6) 0.152(7) 0.159(7) -0.028(5) -0.029(5) -0.019(5)
C128 0.104(6) 0.096(6) 0.111(6) -0.025(4) -0.022(4) -0.011(5)
C16A 0.2643(10) 0.2643(10) 0.2643(10) -0.0575(7) -0.0587(7) -0.0440(7)
C17A 0.159(9) 0.144(9) 0.157(10) -0.038(7) -0.034(7) -0.018(7)
C18A 0.064(7) 0.065(7) 0.076(8) -0.008(6) -0.015(6) -0.011(6)
C19A 0.178(9) 0.178(10) 0.182(10) -0.038(7) -0.044(7) -0.021(7)
C20A 0.101(8) 0.117(9) 0.104(9) -0.013(6) -0.026(6) -0.011(7)
C21A 0.197(9) 0.201(10) 0.203(10) -0.038(7) -0.051(7) -0.027(7)
C22A 0.097(8) 0.098(9) 0.101(9) -0.009(6) -0.027(6) -0.022(6)
N8' 0.079(7) 0.070(7) 0.111(8) -0.007(6) -0.023(6) -0.004(6)
C23A 0.175(9) 0.169(10) 0.178(10) -0.036(7) -0.037(7) -0.022(7)
C24A 0.288(10) 0.287(10) 0.290(10) -0.058(7) -0.066(7) -0.045(7)
C25A 0.193(9) 0.191(10) 0.191(10) -0.034(7) -0.045(7) -0.030(7)
C26A 0.270(10) 0.269(10) 0.271(10) -0.055(7) -0.061(7) -0.045(7)
C27A 0.175(9) 0.173(10) 0.179(10) -0.036(7) -0.038(7) -0.022(7)
C28A 0.112(9) 0.105(9) 0.117(9) -0.015(6) -0.028(6) -0.007(7)
O7 0.140(13) 0.067(8) 0.113(12) -0.030(8) -0.011(10) 0.034(9)
O8 0.220(15) 0.204(17) 0.19(2) 0.087(15) -0.071(15) -0.170(13)
C129 0.107(5) 0.114(5) 0.112(5) -0.012(4) -0.035(4) -0.022(4)
Cl3 0.1121(19) 0.0931(17) 0.0862(16) -0.0286(14) 0.0144(15) -0.0296(15)
Cl4 0.0902(16) 0.0997(18) 0.0638(14) -0.0119(13) -0.0073(12) -0.0119(14)
C130 0.110(5) 0.089(5) 0.116(5) -0.005(4) -0.005(4) -0.039(4)
Cl5 0.139(2) 0.1038(18) 0.1021(19) -0.0180(16) -0.0207(17) -0.0584(17)
Cl6 0.119(2) 0.170(3) 0.182(3) -0.005(3) -0.067(2) -0.023(2)
Cl7 0.105(3) 0.125(3) 0.100(3) -0.034(3) -0.028(2) -0.010(3)
Cl8 0.167(4) 0.148(4) 0.152(4) -0.042(3) -0.012(3) -0.036(3)
C131 0.160(4) 0.161(4) 0.161(4) -0.035(3) -0.031(3) -0.030(3)
Cl7' 0.211(5) 0.209(5) 0.201(5) -0.045(4) -0.040(4) -0.026(4)
Cl8' 0.141(4) 0.141(4) 0.125(4) -0.031(3) -0.032(3) -0.004(4)
C31A 0.153(5) 0.156(5) 0.153(5) -0.031(4) -0.034(4) -0.028(4)
O9 0.329(9) 0.341(10) 0.336(10) -0.082(7) -0.075(7) -0.061(7)
O10 0.166(9) 0.294(13) 0.144(8) -0.093(8) -0.008(7) -0.083(9)

_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 1.909(6) . ?
Re1 C1 1.913(7) . ?
Re1 C2 1.939(8) . ?
Re1 N2 2.174(5) . ?
Re1 N1 2.177(4) . ?
Re1 Cl1 2.4577(19) . ?
Re2 C65 1.913(7) . ?
Re2 C66 1.923(8) . ?
Re2 C67 1.984(6) . ?
Re2 N6 2.185(6) . ?
Re2 N5 2.199(5) . ?
Re2 Cl2 2.448(2) . ?
O1 C1 1.152(8) . ?
O2 C2 1.081(9) . ?
O3 C3 1.153(7) . ?
O4 C65 1.162(8) . ?
O5 C67 1.073(8) . ?
O6 C66 1.143(9) . ?
N1 C4 1.327(8) . ?
N1 C15 1.375(7) . ?
N2 C13 1.340(8) . ?
N2 C14 1.373(7) . ?
N3 C46 1.375(9) . ?
N3 C35 1.395(8) . ?
N3 C34 1.473(9) . ?
N5 C68 1.318(9) . ?
N5 C79 1.359(9) . ?
N6 C77 1.342(9) . ?
N6 C78 1.366(8) . ?
N7 C99 1.368(8) . ?
N7 C110 1.378(8) . ?
N7 C98 1.444(7) . ?
C4 C5 1.411(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(9) . ?
C6 H6 0.9300 . ?
C7 C15 1.407(7) . ?
C7 C8 1.441(9) . ?
C8 C9 1.342(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.454(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(9) . ?
C10 C14 1.409(8) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.415(8) . ?
C12 C16 1.482(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(8) . ?
C16 C28 1.398(9) . ?
C16 C17 1.404(8) . ?
C17 C18 1.394(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(10) . ?
C18 H18 0.9300 . ?
C19 C27 1.418(8) . ?
C19 C20 1.460(9) . ?
C20 C25 1.389(9) . ?
C20 C21 1.391(8) . ?
C21 C22 1.369(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.525(8) . ?
C26 C29 1.519(8) . ?
C26 C27 1.520(9) . ?
C26 C47 1.545(9) . ?
C27 C28 1.388(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.542(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.511(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.544(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.543(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.496(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.374(9) . ?
C35 C40 1.409(9) . ?
C36 C37 1.386(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.390(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.441(9) . ?
C41 C46 1.430(10) . ?
C41 C42 1.430(10) . ?
C42 C43 1.336(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.459(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(11) . ?
C45 H45 0.9300 . ?
C47 C48 1.533(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.525(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.545(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.537(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.549(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N4 1.376(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 N4 1.478(16) . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 H56 0.9300 . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.455(8) . ?
N4 C64 1.308(13) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C68 C69 1.383(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.403(10) . ?
C70 H70 0.9300 . ?
C71 C79 1.405(9) . ?
C71 C72 1.445(9) . ?
C72 C73 1.355(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.446(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.393(10) . ?
C74 C78 1.404(10) . ?
C75 C76 1.403(10) . ?
C75 H75 0.9300 . ?
C76 C77 1.403(10) . ?
C76 C80 1.480(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.425(10) . ?
C80 C81 1.386(10) . ?
C80 C92 1.396(11) . ?
C81 C82 1.381(12) . ?
C81 H81 0.9300 . ?
C82 C83 1.396(13) . ?
C82 H82 0.9300 . ?
C83 C91 1.375(10) . ?
C83 C84 1.471(12) . ?
C84 C89 1.401(12) . ?
C84 C85 1.433(11) . ?
C85 C86 1.375(15) . ?
C85 H85 0.9300 . ?
C86 C87 1.403(16) . ?
C86 H86 0.9300 . ?
C87 C88 1.395(13) . ?
C87 H87 0.9300 . ?
C88 C89 1.397(13) . ?
C88 H88 0.9300 . ?
C89 C90 1.510(11) . ?
C90 C111 1.510(11) . ?
C90 C91 1.523(11) . ?
C90 C93 1.535(10) . ?
C91 C92 1.398(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.534(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.512(9) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.512(8) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.534(8) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.517(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.371(9) . ?
C99 C104 1.438(8) . ?
C100 C101 1.401(10) . ?
C100 H100 0.9300 . ?
C101 C102 1.393(11) . ?
C101 H101 0.9300 . ?
C102 C103 1.351(10) . ?
C102 H102 0.9300 . ?
C103 C104 1.397(9) . ?
C103 H103 0.9300 . ?
C104 C105 1.440(9) . ?
C105 C106 1.402(9) . ?
C105 C110 1.425(8) . ?
C106 C107 1.364(10) . ?
C106 H106 0.9300 . ?
C107 C108 1.409(10) . ?
C107 H107 0.9300 . ?
C108 C109 1.360(10) . ?
C108 H108 0.9300 . ?
C109 C110 1.422(9) . ?
C109 H109 0.9300 . ?
C111 C112 1.521(8) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C113 1.550(8) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C113 C114 1.551(9) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 C115 1.551(9) . ?
C114 H11G 0.9700 . ?
C114 H11H 0.9700 . ?
C115 C116 1.540(7) . ?
C115 C16A 1.560(8) . ?
C116 N8 1.394(8) . ?
C117 C118 1.3900 . ?
C117 C122 1.3900 . ?
C117 N8 1.400(8) . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
C120 C121 1.3900 . ?
C121 C122 1.3900 . ?
C122 C123 1.404(8) . ?
N8 C128 1.385(8) . ?
C123 C124 1.3900 . ?
C123 C128 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C16A N8' 1.420(8) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C17A N8' 1.432(6) . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.346(7) . ?
N8' C28A 1.427(8) . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C129 Cl3 1.684(12) . ?
C129 Cl4 1.746(12) . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C130 Cl6 1.640(12) . ?
C130 Cl5 2.047(14) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
Cl7 C131 1.781(9) . ?
Cl8 C131 1.777(9) . ?
Cl7' C31A 1.777(9) . ?
Cl8' C31A 1.774(8) . ?

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 C1 87.2(2) . . ?
C3 Re1 C2 89.7(3) . . ?
C1 Re1 C2 91.1(3) . . ?
C3 Re1 N2 99.0(2) . . ?
C1 Re1 N2 173.2(2) . . ?
C2 Re1 N2 91.7(3) . . ?
C3 Re1 N1 174.3(2) . . ?
C1 Re1 N1 98.0(2) . . ?
C2 Re1 N1 92.4(3) . . ?
N2 Re1 N1 75.72(18) . . ?
C3 Re1 Cl1 91.57(19) . . ?
C1 Re1 Cl1 94.19(19) . . ?
C2 Re1 Cl1 174.7(2) . . ?
N2 Re1 Cl1 82.93(14) . . ?
N1 Re1 Cl1 85.89(15) . . ?
C65 Re2 C66 88.7(3) . . ?
C65 Re2 C67 87.4(3) . . ?
C66 Re2 C67 91.2(3) . . ?
C65 Re2 N6 100.4(3) . . ?
C66 Re2 N6 170.7(2) . . ?
C67 Re2 N6 91.3(3) . . ?
C65 Re2 N5 175.0(3) . . ?
C66 Re2 N5 95.3(3) . . ?
C67 Re2 N5 95.6(2) . . ?
N6 Re2 N5 75.6(2) . . ?
C65 Re2 Cl2 92.7(2) . . ?
C66 Re2 Cl2 93.4(2) . . ?
C67 Re2 Cl2 175.5(2) . . ?
N6 Re2 Cl2 84.19(15) . . ?
N5 Re2 Cl2 84.05(15) . . ?
C4 N1 C15 117.8(5) . . ?
C4 N1 Re1 127.4(4) . . ?
C15 N1 Re1 114.8(4) . . ?
C13 N2 C14 118.7(5) . . ?
C13 N2 Re1 126.5(3) . . ?
C14 N2 Re1 114.8(4) . . ?
C46 N3 C35 108.2(5) . . ?
C46 N3 C34 126.4(6) . . ?
C35 N3 C34 125.4(6) . . ?
C68 N5 C79 118.4(6) . . ?
C68 N5 Re2 127.2(5) . . ?
C79 N5 Re2 114.4(5) . . ?
C77 N6 C78 118.7(6) . . ?
C77 N6 Re2 126.4(5) . . ?
C78 N6 Re2 114.8(5) . . ?
C99 N7 C110 108.9(5) . . ?
C99 N7 C98 125.4(5) . . ?
C110 N7 C98 125.7(5) . . ?
O1 C1 Re1 177.4(6) . . ?
O2 C2 Re1 168.2(7) . . ?
O3 C3 Re1 178.7(5) . . ?
N1 C4 C5 122.6(6) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C15 117.2(5) . . ?
C6 C7 C8 124.3(5) . . ?
C15 C7 C8 118.5(6) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C14 118.8(5) . . ?
C11 C10 C9 124.2(6) . . ?
C14 C10 C9 116.9(6) . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 116.9(6) . . ?
C11 C12 C16 123.9(6) . . ?
C13 C12 C16 119.2(5) . . ?
N2 C13 C12 123.5(5) . . ?
N2 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N2 C14 C10 120.9(5) . . ?
N2 C14 C15 117.4(5) . . ?
C10 C14 C15 121.7(5) . . ?
N1 C15 C7 122.8(6) . . ?
N1 C15 C14 117.2(5) . . ?
C7 C15 C14 120.0(5) . . ?
C28 C16 C17 120.0(6) . . ?
C28 C16 C12 119.4(5) . . ?
C17 C16 C12 120.5(6) . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C27 120.4(6) . . ?
C18 C19 C20 131.3(5) . . ?
C27 C19 C20 108.3(6) . . ?
C25 C20 C21 120.4(6) . . ?
C25 C20 C19 108.6(5) . . ?
C21 C20 C19 131.0(6) . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 121.9(7) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.6(6) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C20 120.8(6) . . ?
C24 C25 C26 127.6(6) . . ?
C20 C25 C26 111.6(6) . . ?
C29 C26 C27 113.3(5) . . ?
C29 C26 C25 111.5(5) . . ?
C27 C26 C25 100.9(5) . . ?
C29 C26 C47 108.0(5) . . ?
C27 C26 C47 111.5(5) . . ?
C25 C26 C47 111.6(5) . . ?
C28 C27 C19 120.4(6) . . ?
C28 C27 C26 129.1(5) . . ?
C19 C27 C26 110.5(5) . . ?
C27 C28 C16 119.3(5) . . ?
C27 C28 H28 120.3 . . ?
C16 C28 H28 120.3 . . ?
C26 C29 C30 115.3(5) . . ?
C26 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C26 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 111.7(5) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 114.1(6) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 115.3(6) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 112.8(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N3 C34 C33 112.4(6) . . ?
N3 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 N3 127.6(6) . . ?
C36 C35 C40 122.8(6) . . ?
N3 C35 C40 109.5(5) . . ?
C35 C36 C37 116.3(7) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C38 C37 C36 122.5(7) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 118.3(7) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C35 119.1(6) . . ?
C39 C40 C41 134.3(6) . . ?
C35 C40 C41 106.6(6) . . ?
C46 C41 C42 120.9(7) . . ?
C46 C41 C40 106.3(6) . . ?
C42 C41 C40 132.8(7) . . ?
C43 C42 C41 117.2(8) . . ?
C43 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C42 C43 C44 122.4(9) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 120.9(9) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 117.2(8) . . ?
C44 C45 H45 121.4 . . ?
C46 C45 H45 121.4 . . ?
N3 C46 C45 129.4(7) . . ?
N3 C46 C41 109.3(6) . . ?
C45 C46 C41 121.3(7) . . ?
C48 C47 C26 114.9(5) . . ?
C48 C47 H47A 108.5 . . ?
C26 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C26 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C47 112.9(6) . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 107.8(6) . . ?
C48 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
C48 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C51 C50 C49 126.0(7) . . ?
C51 C50 H50A 105.8 . . ?
C49 C50 H50A 105.8 . . ?
C51 C50 H50B 105.8 . . ?
C49 C50 H50B 105.8 . . ?
H50A C50 H50B 106.2 . . ?
C50 C51 C52 107.2(8) . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
N4 C52 C51 108.9(10) . . ?
N4 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
N4 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 N4 123.6(6) . . ?
C58 C53 N4 116.3(6) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 C59 143.0(6) . . ?
C53 C58 C59 97.0(6) . . ?
C64 N4 C52 122.4(14) . . ?
C64 N4 C53 102.3(9) . . ?
C52 N4 C53 134.3(11) . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C58 126.7(6) . . ?
C64 C59 C58 113.1(6) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
N4 C64 C63 128.6(9) . . ?
N4 C64 C59 111.2(9) . . ?
C63 C64 C59 120.0 . . ?
O4 C65 Re2 179.2(7) . . ?
O6 C66 Re2 177.0(6) . . ?
O5 C67 Re2 169.3(7) . . ?
N5 C68 C69 123.8(7) . . ?
N5 C68 H68 118.1 . . ?
C69 C68 H68 118.1 . . ?
C70 C69 C68 118.8(7) . . ?
C70 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C69 C70 C71 119.2(6) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C79 117.9(6) . . ?
C70 C71 C72 123.1(6) . . ?
C79 C71 C72 118.9(6) . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 121.6(6) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C78 117.9(6) . . ?
C75 C74 C73 123.8(6) . . ?
C78 C74 C73 118.2(7) . . ?
C74 C75 C76 120.8(7) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C75 117.2(7) . . ?
C77 C76 C80 120.6(6) . . ?
C75 C76 C80 122.2(7) . . ?
N6 C77 C76 123.2(6) . . ?
N6 C77 H77 118.4 . . ?
C76 C77 H77 118.4 . . ?
N6 C78 C74 122.1(6) . . ?
N6 C78 C79 117.4(6) . . ?
C74 C78 C79 120.5(6) . . ?
N5 C79 C71 121.9(6) . . ?
N5 C79 C78 117.8(6) . . ?
C71 C79 C78 120.3(6) . . ?
C81 C80 C92 120.0(7) . . ?
C81 C80 C76 119.5(7) . . ?
C92 C80 C76 120.5(6) . . ?
C82 C81 C80 120.6(8) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C83 118.9(7) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C91 C83 C82 121.5(7) . . ?
C91 C83 C84 107.8(8) . . ?
C82 C83 C84 130.6(7) . . ?
C89 C84 C85 120.8(9) . . ?
C89 C84 C83 108.2(7) . . ?
C85 C84 C83 131.0(9) . . ?
C86 C85 C84 119.4(10) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
C85 C86 C87 118.4(9) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 H86 120.8 . . ?
C88 C87 C86 123.6(11) . . ?
C88 C87 H87 118.2 . . ?
C86 C87 H87 118.2 . . ?
C87 C88 C89 117.9(10) . . ?
C87 C88 H88 121.0 . . ?
C89 C88 H88 121.0 . . ?
C88 C89 C84 119.8(8) . . ?
C88 C89 C90 128.8(8) . . ?
C84 C89 C90 111.3(8) . . ?
C89 C90 C111 114.5(7) . . ?
C89 C90 C91 100.3(6) . . ?
C111 C90 C91 112.6(6) . . ?
C89 C90 C93 109.3(6) . . ?
C111 C90 C93 108.1(6) . . ?
C91 C90 C93 112.0(6) . . ?
C83 C91 C92 119.2(7) . . ?
C83 C91 C90 112.4(7) . . ?
C92 C91 C90 128.4(6) . . ?
C80 C92 C91 119.7(6) . . ?
C80 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C94 C93 C90 117.6(6) . . ?
C94 C93 H93A 107.9 . . ?
C90 C93 H93A 107.9 . . ?
C94 C93 H93B 107.9 . . ?
C90 C93 H93B 107.9 . . ?
H93A C93 H93B 107.2 . . ?
C95 C94 C93 112.4(5) . . ?
C95 C94 H94A 109.1 . . ?
C93 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
C93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
C96 C95 C94 114.5(5) . . ?
C96 C95 H95A 108.6 . . ?
C94 C95 H95A 108.6 . . ?
C96 C95 H95B 108.6 . . ?
C94 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 C97 115.9(5) . . ?
C95 C96 H96A 108.3 . . ?
C97 C96 H96A 108.3 . . ?
C95 C96 H96B 108.3 . . ?
C97 C96 H96B 108.3 . . ?
H96A C96 H96B 107.4 . . ?
C98 C97 C96 112.5(5) . . ?
C98 C97 H97A 109.1 . . ?
C96 C97 H97A 109.1 . . ?
C98 C97 H97B 109.1 . . ?
C96 C97 H97B 109.1 . . ?
H97A C97 H97B 107.8 . . ?
N7 C98 C97 113.9(5) . . ?
N7 C98 H98A 108.8 . . ?
C97 C98 H98A 108.8 . . ?
N7 C98 H98B 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
N7 C99 C100 130.9(6) . . ?
N7 C99 C104 109.6(5) . . ?
C100 C99 C104 119.5(6) . . ?
C99 C100 C101 119.9(6) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 119.2(7) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C103 C102 C101 122.6(7) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C102 C103 C104 119.1(6) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C103 C104 C99 119.6(6) . . ?
C103 C104 C105 134.8(6) . . ?
C99 C104 C105 105.6(5) . . ?
C106 C105 C110 119.1(6) . . ?
C106 C105 C104 134.2(6) . . ?
C110 C105 C104 106.6(5) . . ?
C107 C106 C105 119.2(6) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C106 C107 C108 121.3(7) . . ?
C106 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
C109 C108 C107 121.8(7) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 H108 119.1 . . ?
C108 C109 C110 117.6(6) . . ?
C108 C109 H109 121.2 . . ?
C110 C109 H109 121.2 . . ?
N7 C110 C109 129.9(6) . . ?
N7 C110 C105 109.3(6) . . ?
C109 C110 C105 120.9(6) . . ?
C90 C111 C112 114.5(7) . . ?
C90 C111 H11A 108.6 . . ?
C112 C111 H11A 108.6 . . ?
C90 C111 H11B 108.6 . . ?
C112 C111 H11B 108.6 . . ?
H11A C111 H11B 107.6 . . ?
C111 C112 C113 109.4(7) . . ?
C111 C112 H11C 109.8 . . ?
C113 C112 H11C 109.8 . . ?
C111 C112 H11D 109.8 . . ?
C113 C112 H11D 109.8 . . ?
H11C C112 H11D 108.2 . . ?
C112 C113 C114 115.3(8) . . ?
C112 C113 H11E 108.4 . . ?
C114 C113 H11E 108.4 . . ?
C112 C113 H11F 108.4 . . ?
C114 C113 H11F 108.4 . . ?
H11E C113 H11F 107.5 . . ?
C113 C114 C115 107.1(8) . . ?
C113 C114 H11G 110.3 . . ?
C115 C114 H11G 110.3 . . ?
C113 C114 H11H 110.3 . . ?
C115 C114 H11H 110.3 . . ?
H11G C114 H11H 108.6 . . ?
C116 C115 C114 109.3(7) . . ?
C116 C115 C16A 24.6(10) . . ?
C114 C115 C16A 85.6(11) . . ?
N8 C116 C115 108.1(7) . . ?
C118 C117 C122 120.0 . . ?
C118 C117 N8 131.1(5) . . ?
C122 C117 N8 108.0(5) . . ?
C119 C118 C117 120.0 . . ?
C118 C119 C120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C121 C122 C117 120.0 . . ?
C121 C122 C123 127.0(7) . . ?
C117 C122 C123 112.5(7) . . ?
C128 N8 C116 132.5(12) . . ?
C128 N8 C117 102.5(7) . . ?
C116 N8 C117 115.2(10) . . ?
C124 C123 C128 120.0 . . ?
C124 C123 C122 140.2(8) . . ?
C128 C123 C122 99.7(8) . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C127 C128 120.0 . . ?
N8 C128 C127 122.6(8) . . ?
N8 C128 C123 116.6(9) . . ?
C127 C128 C123 120.0 . . ?
N8' C16A C115 157.6(18) . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A N8' 129.4(3) . . ?
C22A C17A N8' 110.6(3) . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C23A C22A C21A 138.6(5) . . ?
C23A C22A C17A 101.4(5) . . ?
C21A C22A C17A 120.0 . . ?
C16A N8' C28A 125.7(11) . . ?
C16A N8' C17A 109.5(12) . . ?
C28A N8' C17A 108.1(5) . . ?
C22A C23A C24A 120.2(5) . . ?
C22A C23A C28A 119.8(5) . . ?
C24A C23A C28A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A N8' 139.9(5) . . ?
C23A C28A N8' 100.1(5) . . ?
Cl3 C129 Cl4 113.9(7) . . ?
Cl3 C129 H12A 108.8 . . ?
Cl4 C129 H12A 108.8 . . ?
Cl3 C129 H12B 108.8 . . ?
Cl4 C129 H12B 108.8 . . ?
H12A C129 H12B 107.7 . . ?
Cl6 C130 Cl5 105.5(7) . . ?
Cl6 C130 H13A 110.6 . . ?
Cl5 C130 H13A 110.6 . . ?
Cl6 C130 H13B 110.6 . . ?
Cl5 C130 H13B 110.6 . . ?
H13A C130 H13B 108.8 . . ?
Cl8 C131 Cl7 104.9(7) . . ?
Cl8' C31A Cl7' 94.2(6) . . ?

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
C3 Re1 N1 C4 -159(2) . . . . ?
C1 Re1 N1 C4 -2.2(6) . . . . ?
C2 Re1 N1 C4 89.2(6) . . . . ?
N2 Re1 N1 C4 -179.6(6) . . . . ?
Cl1 Re1 N1 C4 -95.9(5) . . . . ?
C3 Re1 N1 C15 18(2) . . . . ?
C1 Re1 N1 C15 174.9(4) . . . . ?
C2 Re1 N1 C15 -93.7(5) . . . . ?
N2 Re1 N1 C15 -2.5(4) . . . . ?
Cl1 Re1 N1 C15 81.3(4) . . . . ?
C3 Re1 N2 C13 3.7(5) . . . . ?
C1 Re1 N2 C13 159.4(18) . . . . ?
C2 Re1 N2 C13 -86.2(5) . . . . ?
N1 Re1 N2 C13 -178.3(5) . . . . ?
Cl1 Re1 N2 C13 94.2(5) . . . . ?
C3 Re1 N2 C14 -176.0(4) . . . . ?
C1 Re1 N2 C14 -20(2) . . . . ?
C2 Re1 N2 C14 94.0(5) . . . . ?
N1 Re1 N2 C14 2.0(4) . . . . ?
Cl1 Re1 N2 C14 -85.5(4) . . . . ?
C65 Re2 N5 C68 -143(3) . . . . ?
C66 Re2 N5 C68 -0.9(6) . . . . ?
C67 Re2 N5 C68 90.8(6) . . . . ?
N6 Re2 N5 C68 -179.3(6) . . . . ?
Cl2 Re2 N5 C68 -93.8(5) . . . . ?
C65 Re2 N5 C79 34(3) . . . . ?
C66 Re2 N5 C79 176.0(4) . . . . ?
C67 Re2 N5 C79 -92.3(5) . . . . ?
N6 Re2 N5 C79 -2.3(4) . . . . ?
Cl2 Re2 N5 C79 83.2(4) . . . . ?
C65 Re2 N6 C77 3.4(6) . . . . ?
C66 Re2 N6 C77 170.3(14) . . . . ?
C67 Re2 N6 C77 -84.2(6) . . . . ?
N5 Re2 N6 C77 -179.6(6) . . . . ?
Cl2 Re2 N6 C77 95.1(6) . . . . ?
C65 Re2 N6 C78 -176.1(5) . . . . ?
C66 Re2 N6 C78 -9.3(17) . . . . ?
C67 Re2 N6 C78 96.3(5) . . . . ?
N5 Re2 N6 C78 0.9(4) . . . . ?
Cl2 Re2 N6 C78 -84.5(4) . . . . ?
C3 Re1 C1 O1 -112(11) . . . . ?
C2 Re1 C1 O1 -22(11) . . . . ?
N2 Re1 C1 O1 92(11) . . . . ?
N1 Re1 C1 O1 70(11) . . . . ?
Cl1 Re1 C1 O1 157(11) . . . . ?
C3 Re1 C2 O2 25(4) . . . . ?
C1 Re1 C2 O2 -62(4) . . . . ?
N2 Re1 C2 O2 124(4) . . . . ?
N1 Re1 C2 O2 -160(4) . . . . ?
Cl1 Re1 C2 O2 129(3) . . . . ?
C1 Re1 C3 O3 -27(24) . . . . ?
C2 Re1 C3 O3 -118(24) . . . . ?
N2 Re1 C3 O3 150(24) . . . . ?
N1 Re1 C3 O3 130(24) . . . . ?
Cl1 Re1 C3 O3 67(24) . . . . ?
C15 N1 C4 C5 0.9(9) . . . . ?
Re1 N1 C4 C5 178.0(5) . . . . ?
N1 C4 C5 C6 -0.6(10) . . . . ?
C4 C5 C6 C7 0.4(10) . . . . ?
C5 C6 C7 C15 -0.6(9) . . . . ?
C5 C6 C7 C8 -178.6(6) . . . . ?
C6 C7 C8 C9 179.3(6) . . . . ?
C15 C7 C8 C9 1.3(9) . . . . ?
C7 C8 C9 C10 0.5(10) . . . . ?
C8 C9 C10 C11 179.2(7) . . . . ?
C8 C9 C10 C14 -1.4(10) . . . . ?
C14 C10 C11 C12 -0.5(10) . . . . ?
C9 C10 C11 C12 178.9(6) . . . . ?
C10 C11 C12 C13 1.0(10) . . . . ?
C10 C11 C12 C16 -179.7(6) . . . . ?
C14 N2 C13 C12 2.7(9) . . . . ?
Re1 N2 C13 C12 -177.0(4) . . . . ?
C11 C12 C13 N2 -2.2(9) . . . . ?
C16 C12 C13 N2 178.5(6) . . . . ?
C13 N2 C14 C10 -2.0(8) . . . . ?
Re1 N2 C14 C10 177.7(4) . . . . ?
C13 N2 C14 C15 178.9(5) . . . . ?
Re1 N2 C14 C15 -1.4(7) . . . . ?
C11 C10 C14 N2 0.9(9) . . . . ?
C9 C10 C14 N2 -178.5(6) . . . . ?
C11 C10 C14 C15 179.9(6) . . . . ?
C9 C10 C14 C15 0.5(9) . . . . ?
C4 N1 C15 C7 -1.1(9) . . . . ?
Re1 N1 C15 C7 -178.6(4) . . . . ?
C4 N1 C15 C14 -179.9(5) . . . . ?
Re1 N1 C15 C14 2.7(7) . . . . ?
C6 C7 C15 N1 1.0(9) . . . . ?
C8 C7 C15 N1 179.1(6) . . . . ?
C6 C7 C15 C14 179.7(5) . . . . ?
C8 C7 C15 C14 -2.2(8) . . . . ?
N2 C14 C15 N1 -0.9(8) . . . . ?
C10 C14 C15 N1 -179.9(6) . . . . ?
N2 C14 C15 C7 -179.7(5) . . . . ?
C10 C14 C15 C7 1.3(9) . . . . ?
C11 C12 C16 C28 33.5(9) . . . . ?
C13 C12 C16 C28 -147.3(6) . . . . ?
C11 C12 C16 C17 -149.6(7) . . . . ?
C13 C12 C16 C17 29.6(9) . . . . ?
C28 C16 C17 C18 -0.1(9) . . . . ?
C12 C16 C17 C18 -177.0(6) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
C17 C18 C19 C27 -3.2(9) . . . . ?
C17 C18 C19 C20 177.0(6) . . . . ?
C18 C19 C20 C25 -179.4(7) . . . . ?
C27 C19 C20 C25 0.8(7) . . . . ?
C18 C19 C20 C21 -2.0(12) . . . . ?
C27 C19 C20 C21 178.2(6) . . . . ?
C25 C20 C21 C22 -1.6(10) . . . . ?
C19 C20 C21 C22 -178.8(6) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C20 -1.0(9) . . . . ?
C23 C24 C25 C26 -178.6(6) . . . . ?
C21 C20 C25 C24 1.6(9) . . . . ?
C19 C20 C25 C24 179.4(6) . . . . ?
C21 C20 C25 C26 179.6(6) . . . . ?
C19 C20 C25 C26 -2.7(7) . . . . ?
C24 C25 C26 C29 60.5(8) . . . . ?
C20 C25 C26 C29 -117.3(6) . . . . ?
C24 C25 C26 C27 -179.0(6) . . . . ?
C20 C25 C26 C27 3.3(6) . . . . ?
C24 C25 C26 C47 -60.4(8) . . . . ?
C20 C25 C26 C47 121.8(6) . . . . ?
C18 C19 C27 C28 3.1(9) . . . . ?
C20 C19 C27 C28 -177.0(5) . . . . ?
C18 C19 C27 C26 -178.4(5) . . . . ?
C20 C19 C27 C26 1.4(7) . . . . ?
C29 C26 C27 C28 -65.2(8) . . . . ?
C25 C26 C27 C28 175.5(6) . . . . ?
C47 C26 C27 C28 57.0(8) . . . . ?
C29 C26 C27 C19 116.6(5) . . . . ?
C25 C26 C27 C19 -2.7(6) . . . . ?
C47 C26 C27 C19 -121.3(5) . . . . ?
C19 C27 C28 C16 -1.4(9) . . . . ?
C26 C27 C28 C16 -179.5(6) . . . . ?
C17 C16 C28 C27 -0.1(9) . . . . ?
C12 C16 C28 C27 176.9(5) . . . . ?
C27 C26 C29 C30 -53.8(7) . . . . ?
C25 C26 C29 C30 59.2(8) . . . . ?
C47 C26 C29 C30 -177.8(6) . . . . ?
C26 C29 C30 C31 -175.8(6) . . . . ?
C29 C30 C31 C32 -174.3(6) . . . . ?
C30 C31 C32 C33 -62.8(9) . . . . ?
C31 C32 C33 C34 -60.7(8) . . . . ?
C46 N3 C34 C33 -93.1(9) . . . . ?
C35 N3 C34 C33 87.0(8) . . . . ?
C32 C33 C34 N3 -175.0(5) . . . . ?
C46 N3 C35 C36 -178.3(7) . . . . ?
C34 N3 C35 C36 1.7(12) . . . . ?
C46 N3 C35 C40 -1.4(8) . . . . ?
C34 N3 C35 C40 178.6(7) . . . . ?
N3 C35 C36 C37 177.7(7) . . . . ?
C40 C35 C36 C37 1.2(11) . . . . ?
C35 C36 C37 C38 -2.0(13) . . . . ?
C36 C37 C38 C39 1.5(14) . . . . ?
C37 C38 C39 C40 -0.2(13) . . . . ?
C38 C39 C40 C35 -0.6(11) . . . . ?
C38 C39 C40 C41 -178.6(8) . . . . ?
C36 C35 C40 C39 0.1(11) . . . . ?
N3 C35 C40 C39 -177.0(6) . . . . ?
C36 C35 C40 C41 178.6(7) . . . . ?
N3 C35 C40 C41 1.5(8) . . . . ?
C39 C40 C41 C46 177.1(8) . . . . ?
C35 C40 C41 C46 -1.1(8) . . . . ?
C39 C40 C41 C42 -5.2(15) . . . . ?
C35 C40 C41 C42 176.6(9) . . . . ?
C46 C41 C42 C43 -3.3(14) . . . . ?
C40 C41 C42 C43 179.3(10) . . . . ?
C41 C42 C43 C44 4.3(18) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 0.7(17) . . . . ?
C35 N3 C46 C45 -178.0(9) . . . . ?
C34 N3 C46 C45 2.1(14) . . . . ?
C35 N3 C46 C41 0.7(9) . . . . ?
C34 N3 C46 C41 -179.3(7) . . . . ?
C44 C45 C46 N3 178.7(9) . . . . ?
C44 C45 C46 C41 0.2(14) . . . . ?
C42 C41 C46 N3 -177.7(7) . . . . ?
C40 C41 C46 N3 0.2(9) . . . . ?
C42 C41 C46 C45 1.1(13) . . . . ?
C40 C41 C46 C45 179.1(8) . . . . ?
C29 C26 C47 C48 -178.8(6) . . . . ?
C27 C26 C47 C48 56.1(8) . . . . ?
C25 C26 C47 C48 -55.9(8) . . . . ?
C26 C47 C48 C49 179.0(7) . . . . ?
C47 C48 C49 C50 -179.3(9) . . . . ?
C48 C49 C50 C51 -175.4(12) . . . . ?
C49 C50 C51 C52 165.5(13) . . . . ?
C50 C51 C52 N4 72.7(15) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
N4 C53 C54 C55 177.0(7) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C57 C58 C59 178.3(9) . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
N4 C53 C58 C57 -177.2(6) . . . . ?
C54 C53 C58 C59 -179.0(5) . . . . ?
N4 C53 C58 C59 3.8(7) . . . . ?
C51 C52 N4 C64 -117.0(12) . . . . ?
C51 C52 N4 C53 49.1(18) . . . . ?
C54 C53 N4 C64 178.6(6) . . . . ?
C58 C53 N4 C64 -4.3(9) . . . . ?
C54 C53 N4 C52 10.6(16) . . . . ?
C58 C53 N4 C52 -172.3(11) . . . . ?
C57 C58 C59 C60 4.5(10) . . . . ?
C53 C58 C59 C60 -177.1(4) . . . . ?
C57 C58 C59 C64 179.4(6) . . . . ?
C53 C58 C59 C64 -2.1(5) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C61 174.6(6) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C52 N4 C64 C63 -13.2(14) . . . . ?
C53 N4 C64 C63 176.9(4) . . . . ?
C52 N4 C64 C59 172.4(8) . . . . ?
C53 N4 C64 C59 2.5(9) . . . . ?
C62 C63 C64 N4 -174.0(9) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C60 C59 C64 N4 174.9(8) . . . . ?
C58 C59 C64 N4 -0.4(8) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C58 C59 C64 C63 -175.3(5) . . . . ?
C66 Re2 C65 O4 119(60) . . . . ?
C67 Re2 C65 O4 27(60) . . . . ?
N6 Re2 C65 O4 -64(60) . . . . ?
N5 Re2 C65 O4 -99(60) . . . . ?
Cl2 Re2 C65 O4 -148(60) . . . . ?
C65 Re2 C66 O6 -176(100) . . . . ?
C67 Re2 C66 O6 -89(11) . . . . ?
N6 Re2 C66 O6 17(12) . . . . ?
N5 Re2 C66 O6 7(11) . . . . ?
Cl2 Re2 C66 O6 91(11) . . . . ?
C65 Re2 C67 O5 48(4) . . . . ?
C66 Re2 C67 O5 -41(4) . . . . ?
N6 Re2 C67 O5 148(4) . . . . ?
N5 Re2 C67 O5 -136(4) . . . . ?
Cl2 Re2 C67 O5 139(3) . . . . ?
C79 N5 C68 C69 0.1(10) . . . . ?
Re2 N5 C68 C69 177.0(5) . . . . ?
N5 C68 C69 C70 0.2(10) . . . . ?
C68 C69 C70 C71 0.6(10) . . . . ?
C69 C70 C71 C79 -1.6(9) . . . . ?
C69 C70 C71 C72 179.3(6) . . . . ?
C70 C71 C72 C73 177.8(6) . . . . ?
C79 C71 C72 C73 -1.3(9) . . . . ?
C71 C72 C73 C74 1.5(10) . . . . ?
C72 C73 C74 C75 178.9(7) . . . . ?
C72 C73 C74 C78 0.4(10) . . . . ?
C78 C74 C75 C76 -1.9(10) . . . . ?
C73 C74 C75 C76 179.6(7) . . . . ?
C74 C75 C76 C77 1.1(11) . . . . ?
C74 C75 C76 C80 -178.5(7) . . . . ?
C78 N6 C77 C76 1.8(10) . . . . ?
Re2 N6 C77 C76 -177.7(5) . . . . ?
C75 C76 C77 N6 -1.0(11) . . . . ?
C80 C76 C77 N6 178.5(7) . . . . ?
C77 N6 C78 C74 -2.7(9) . . . . ?
Re2 N6 C78 C74 176.9(5) . . . . ?
C77 N6 C78 C79 -178.9(6) . . . . ?
Re2 N6 C78 C79 0.6(7) . . . . ?
C75 C74 C78 N6 2.7(10) . . . . ?
C73 C74 C78 N6 -178.7(6) . . . . ?
C75 C74 C78 C79 178.9(6) . . . . ?
C73 C74 C78 C79 -2.5(9) . . . . ?
C68 N5 C79 C71 -1.2(9) . . . . ?
Re2 N5 C79 C71 -178.5(4) . . . . ?
C68 N5 C79 C78 -179.3(6) . . . . ?
Re2 N5 C79 C78 3.5(7) . . . . ?
C70 C71 C79 N5 2.0(9) . . . . ?
C72 C71 C79 N5 -178.9(5) . . . . ?
C70 C71 C79 C78 180.0(6) . . . . ?
C72 C71 C79 C78 -0.9(9) . . . . ?
N6 C78 C79 N5 -2.8(9) . . . . ?
C74 C78 C79 N5 -179.1(6) . . . . ?
N6 C78 C79 C71 179.1(6) . . . . ?
C74 C78 C79 C71 2.8(9) . . . . ?
C77 C76 C80 C81 35.0(11) . . . . ?
C75 C76 C80 C81 -145.4(8) . . . . ?
C77 C76 C80 C92 -144.1(7) . . . . ?
C75 C76 C80 C92 35.5(11) . . . . ?
C92 C80 C81 C82 2.1(11) . . . . ?
C76 C80 C81 C82 -177.0(7) . . . . ?
C80 C81 C82 C83 -1.8(12) . . . . ?
C81 C82 C83 C91 1.5(12) . . . . ?
C81 C82 C83 C84 178.6(8) . . . . ?
C91 C83 C84 C89 0.1(9) . . . . ?
C82 C83 C84 C89 -177.2(8) . . . . ?
C91 C83 C84 C85 180.0(8) . . . . ?
C82 C83 C84 C85 2.6(15) . . . . ?
C89 C84 C85 C86 -1.3(13) . . . . ?
C83 C84 C85 C86 178.9(9) . . . . ?
C84 C85 C86 C87 2.0(14) . . . . ?
C85 C86 C87 C88 -2.2(15) . . . . ?
C86 C87 C88 C89 1.4(14) . . . . ?
C87 C88 C89 C84 -0.6(12) . . . . ?
C87 C88 C89 C90 -178.7(8) . . . . ?
C85 C84 C89 C88 0.5(12) . . . . ?
C83 C84 C89 C88 -179.6(7) . . . . ?
C85 C84 C89 C90 179.0(7) . . . . ?
C83 C84 C89 C90 -1.1(9) . . . . ?
C88 C89 C90 C111 -59.4(11) . . . . ?
C84 C89 C90 C111 122.3(8) . . . . ?
C88 C89 C90 C91 179.8(8) . . . . ?
C84 C89 C90 C91 1.6(8) . . . . ?
C88 C89 C90 C93 62.0(10) . . . . ?
C84 C89 C90 C93 -116.2(7) . . . . ?
C82 C83 C91 C92 -1.4(11) . . . . ?
C84 C83 C91 C92 -179.1(6) . . . . ?
C82 C83 C91 C90 178.6(7) . . . . ?
C84 C83 C91 C90 0.9(8) . . . . ?
C89 C90 C91 C83 -1.5(8) . . . . ?
C111 C90 C91 C83 -123.6(7) . . . . ?
C93 C90 C91 C83 114.3(7) . . . . ?
C89 C90 C91 C92 178.5(7) . . . . ?
C111 C90 C91 C92 56.4(10) . . . . ?
C93 C90 C91 C92 -65.7(9) . . . . ?
C81 C80 C92 C91 -1.9(11) . . . . ?
C76 C80 C92 C91 177.2(6) . . . . ?
C83 C91 C92 C80 1.6(10) . . . . ?
C90 C91 C92 C80 -178.4(7) . . . . ?
C89 C90 C93 C94 56.0(9) . . . . ?
C111 C90 C93 C94 -178.8(7) . . . . ?
C91 C90 C93 C94 -54.2(8) . . . . ?
C90 C93 C94 C95 -175.7(6) . . . . ?
C93 C94 C95 C96 -176.0(6) . . . . ?
C94 C95 C96 C97 -64.8(8) . . . . ?
C95 C96 C97 C98 -62.2(8) . . . . ?
C99 N7 C98 C97 -91.0(7) . . . . ?
C110 N7 C98 C97 90.1(8) . . . . ?
C96 C97 C98 N7 -174.1(5) . . . . ?
C110 N7 C99 C100 179.6(7) . . . . ?
C98 N7 C99 C100 0.5(11) . . . . ?
C110 N7 C99 C104 0.3(7) . . . . ?
C98 N7 C99 C104 -178.8(5) . . . . ?
N7 C99 C100 C101 -177.6(7) . . . . ?
C104 C99 C100 C101 1.7(10) . . . . ?
C99 C100 C101 C102 0.1(11) . . . . ?
C100 C101 C102 C103 -2.2(12) . . . . ?
C101 C102 C103 C104 2.3(12) . . . . ?
C102 C103 C104 C99 -0.3(10) . . . . ?
C102 C103 C104 C105 177.4(7) . . . . ?
N7 C99 C104 C103 177.8(6) . . . . ?
C100 C99 C104 C103 -1.6(9) . . . . ?
N7 C99 C104 C105 -0.5(7) . . . . ?
C100 C99 C104 C105 -180.0(6) . . . . ?
C103 C104 C105 C106 2.1(13) . . . . ?
C99 C104 C105 C106 180.0(7) . . . . ?
C103 C104 C105 C110 -177.4(7) . . . . ?
C99 C104 C105 C110 0.6(7) . . . . ?
C110 C105 C106 C107 -1.8(10) . . . . ?
C104 C105 C106 C107 178.8(7) . . . . ?
C105 C106 C107 C108 2.6(11) . . . . ?
C106 C107 C108 C109 -1.7(12) . . . . ?
C107 C108 C109 C110 0.0(11) . . . . ?
C99 N7 C110 C109 -180.0(6) . . . . ?
C98 N7 C110 C109 -0.9(11) . . . . ?
C99 N7 C110 C105 0.1(7) . . . . ?
C98 N7 C110 C105 179.2(5) . . . . ?
C108 C109 C110 N7 -179.1(7) . . . . ?
C108 C109 C110 C105 0.8(10) . . . . ?
C106 C105 C110 N7 -180.0(6) . . . . ?
C104 C105 C110 N7 -0.4(7) . . . . ?
C106 C105 C110 C109 0.1(9) . . . . ?
C104 C105 C110 C109 179.6(6) . . . . ?
C89 C90 C111 C112 -52.1(11) . . . . ?
C91 C90 C111 C112 61.6(11) . . . . ?
C93 C90 C111 C112 -174.2(8) . . . . ?
C90 C111 C112 C113 179.6(10) . . . . ?
C111 C112 C113 C114 -171.0(13) . . . . ?
C112 C113 C114 C115 173.3(13) . . . . ?
C113 C114 C115 C116 -176.6(14) . . . . ?
C113 C114 C115 C16A -169.9(16) . . . . ?
C114 C115 C116 N8 -30.4(19) . . . . ?
C16A C115 C116 N8 -47(2) . . . . ?
C122 C117 C118 C119 0.0 . . . . ?
N8 C117 C118 C119 -167.6(9) . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C117 0.0 . . . . ?
C120 C121 C122 C123 171.5(11) . . . . ?
C118 C117 C122 C121 0.0 . . . . ?
N8 C117 C122 C121 170.2(7) . . . . ?
C118 C117 C122 C123 -172.6(10) . . . . ?
N8 C117 C122 C123 -2.5(9) . . . . ?
C115 C116 N8 C128 83.6(18) . . . . ?
C115 C116 N8 C117 -55.4(16) . . . . ?
C118 C117 N8 C128 175.1(9) . . . . ?
C122 C117 N8 C128 6.4(9) . . . . ?
C118 C117 N8 C116 -34.6(12) . . . . ?
C122 C117 N8 C116 156.7(7) . . . . ?
C121 C122 C123 C124 1.5(15) . . . . ?
C117 C122 C123 C124 173.6(8) . . . . ?
C121 C122 C123 C128 -174.6(7) . . . . ?
C117 C122 C123 C128 -2.6(8) . . . . ?
C128 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C125 -175.7(13) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C116 N8 C128 C127 38.9(13) . . . . ?
C117 N8 C128 C127 -178.5(7) . . . . ?
C116 N8 C128 C123 -151.6(9) . . . . ?
C117 N8 C128 C123 -8.9(11) . . . . ?
C126 C127 C128 N8 169.2(11) . . . . ?
C126 C127 C128 C123 0.0 . . . . ?
C124 C123 C128 N8 -169.9(10) . . . . ?
C122 C123 C128 N8 7.3(10) . . . . ?
C124 C123 C128 C127 0.0 . . . . ?
C122 C123 C128 C127 177.2(8) . . . . ?
C116 C115 C16A N8' -110(7) . . . . ?
C114 C115 C16A N8' 85(5) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
N8' C17A C18A C19A -179.98(9) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 180.0(2) . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C23A -179.97(15) . . . . ?
N8' C17A C22A C23A 0.01(18) . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
N8' C17A C22A C21A 179.98(7) . . . . ?
C115 C16A N8' C28A -91(6) . . . . ?
C115 C16A N8' C17A 41(5) . . . . ?
C18A C17A N8' C16A 39.8(9) . . . . ?
C22A C17A N8' C16A -140.1(9) . . . . ?
C18A C17A N8' C28A 179.98(16) . . . . ?
C22A C17A N8' C28A 0.00(18) . . . . ?
C21A C22A C23A C24A 0.1(3) . . . . ?
C17A C22A C23A C24A -179.97(18) . . . . ?
C21A C22A C23A C28A -179.98(15) . . . . ?
C17A C22A C23A C28A 0.0(2) . . . . ?
C22A C23A C24A C25A 179.9(3) . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C26A C27A C28A N8' -179.9(4) . . . . ?
C22A C23A C28A C27A -179.9(3) . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C22A C23A C28A N8' 0.0(2) . . . . ?
C24A C23A C28A N8' 180.0(3) . . . . ?
C16A N8' C28A C27A -48.2(12) . . . . ?
C17A N8' C28A C27A 179.9(2) . . . . ?
C16A N8' C28A C23A 131.9(11) . . . . ?
C17A N8' C28A C23A -0.01(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.163