#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7003330
loop_
_publ_author_name
'Pérez, Julio'
'Riera, Lucía'
'Ion, Laura'
'Riera, Víctor'
'Anderson, Kirsty M.'
'Steed, Jonathan W.'
'Miguel, Daniel'
_publ_section_title
;
 Second-sphere interaction of anions with a weakly binding metal
 complex host: probing the effect of counteranions
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              878
_journal_page_last               886
_journal_paper_doi               10.1039/b715599A
_journal_year                    2008
_chemical_formula_moiety         'C30 H24 N6 O3 Re, N O3'
_chemical_formula_sum            'C30 H24 N7 O6 Re'
_chemical_formula_weight         764.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5765(14)
_cell_length_b                   24.603(3)
_cell_length_c                   11.3361(14)
_cell_measurement_temperature    120(2)
_cell_volume                     2949.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 1k'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34367
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.812646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                12480
_reflns_number_total             15746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715599A.txt
_cod_data_source_block           Compound_9_(li493)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2949.6(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7003330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.70555(2) 0.072033(10) 0.23300(2) 0.01356(7) Uani 1 1 d . . .
Re2 Re 0.22284(3) -0.071993(9) -0.13419(2) 0.01283(7) Uani 1 1 d . . .
O1 O 0.7294(5) 0.1955(2) 0.2361(5) 0.0236(13) Uani 1 1 d . . .
O2 O 0.9871(5) 0.0638(2) 0.1760(4) 0.0259(12) Uani 1 1 d . . .
O3 O 0.7516(6) 0.0764(3) 0.4999(5) 0.0397(15) Uani 1 1 d . . .
O101 O 0.2452(5) -0.0478(2) -0.3993(5) 0.0271(13) Uani 1 1 d . . .
O102 O 0.5091(5) -0.0550(2) -0.1160(5) 0.0295(13) Uani 1 1 d . . .
O103 O 0.2793(6) -0.1924(2) -0.1786(5) 0.0337(14) Uani 1 1 d . . .
O1N O 0.5365(5) 0.2851(2) -0.0738(5) 0.0321(14) Uani 1 1 d . . .
O2N O 0.4907(5) 0.2201(2) 0.0461(5) 0.0315(14) Uani 1 1 d . . .
O3N O 0.3731(6) 0.2925(2) 0.0386(5) 0.0387(15) Uani 1 1 d . . .
O4N O 0.0410(6) 0.0291(2) -0.5760(6) 0.0469(17) Uani 1 1 d . . .
O5N O -0.0079(6) 0.0223(2) -0.3921(5) 0.0337(14) Uani 1 1 d . . .
O6N O -0.0325(5) -0.0464(2) -0.5087(4) 0.0210(11) Uani 1 1 d . . .
N1 N 0.6652(5) 0.0685(3) 0.0433(5) 0.0145(12) Uani 1 1 d . . .
N2 N 0.5863(6) 0.0850(2) -0.1331(5) 0.0191(14) Uani 1 1 d . . .
N3 N 0.4991(5) 0.0790(2) 0.2568(5) 0.0135(12) Uani 1 1 d . . .
N4 N 0.3120(5) 0.1175(2) 0.2762(5) 0.0173(13) Uani 1 1 d . . .
N5 N 0.6815(6) -0.0169(3) 0.2248(5) 0.0157(14) Uani 1 1 d . . .
N6 N 0.7232(6) -0.1039(2) 0.2468(5) 0.0150(13) Uani 1 1 d . . .
N101 N 0.1797(6) 0.0135(2) -0.0985(5) 0.0156(13) Uani 1 1 d . . .
N102 N 0.0838(6) 0.0929(2) -0.1010(5) 0.0159(13) Uani 1 1 d . . .
N103 N 0.0165(6) -0.0860(2) -0.1410(5) 0.0171(14) Uani 1 1 d . . .
N104 N -0.1753(5) -0.0968(2) -0.2139(5) 0.0160(12) Uani 1 1 d . . .
N105 N 0.2056(6) -0.0818(2) 0.0577(5) 0.0179(13) Uani 1 1 d . . .
N106 N 0.2151(6) -0.1171(2) 0.2358(5) 0.0180(13) Uani 1 1 d . . .
N1N N 0.4667(6) 0.2661(2) 0.0048(5) 0.0223(15) Uani 1 1 d . . .
N2N N 0.0013(6) 0.0020(2) -0.4921(5) 0.0199(13) Uani 1 1 d . . .
C1 C 0.7209(6) 0.1489(3) 0.2335(6) 0.0146(17) Uani 1 1 d . . .
C2 C 0.8805(7) 0.0673(3) 0.2006(6) 0.0167(15) Uani 1 1 d . . .
C3 C 0.7345(6) 0.0737(3) 0.3975(7) 0.0217(16) Uani 1 1 d . . .
C11 C 0.5817(7) 0.0970(3) -0.0179(6) 0.0185(16) Uani 1 1 d . . .
H11 H 0.5255 0.1228 0.0154 0.022 Uiso 1 1 calc R . .
C12 C 0.7276(7) 0.0372(3) -0.0380(6) 0.0207(17) Uani 1 1 d . . .
H12 H 0.7947 0.0128 -0.0202 0.025 Uiso 1 1 calc R . .
C13 C 0.6792(7) 0.0464(3) -0.1477(7) 0.0231(17) Uani 1 1 d . . .
H13 H 0.7041 0.0297 -0.2193 0.028 Uiso 1 1 calc R . .
C14 C 0.4996(8) 0.1053(3) -0.2216(6) 0.0256(17) Uani 1 1 d . . .
C15 C 0.4465(7) 0.0693(4) -0.3006(6) 0.0325(18) Uani 1 1 d . . .
H15 H 0.4686 0.0319 -0.2984 0.039 Uiso 1 1 calc R . .
C16 C 0.3593(10) 0.0888(4) -0.3843(8) 0.047(3) Uani 1 1 d . . .
H16 H 0.3240 0.0649 -0.4417 0.056 Uiso 1 1 calc R . .
C17 C 0.3248(9) 0.1430(4) -0.3829(8) 0.045(2) Uani 1 1 d . . .
H17 H 0.2637 0.1561 -0.4379 0.054 Uiso 1 1 calc R . .
C18 C 0.3787(8) 0.1780(4) -0.3021(8) 0.040(2) Uani 1 1 d . . .
H18 H 0.3549 0.2152 -0.3019 0.047 Uiso 1 1 calc R . .
C19 C 0.4671(8) 0.1594(3) -0.2211(6) 0.0259(18) Uani 1 1 d . . .
H19 H 0.5049 0.1836 -0.1659 0.031 Uiso 1 1 calc R . .
C21 C 0.4344(6) 0.1251(3) 0.2498(6) 0.0140(14) Uani 1 1 d . . .
H21 H 0.4701 0.1591 0.2288 0.017 Uiso 1 1 calc R . .
C22 C 0.4117(7) 0.0404(3) 0.2900(6) 0.0201(17) Uani 1 1 d . . .
H22 H 0.4297 0.0031 0.3031 0.024 Uiso 1 1 calc R . .
C23 C 0.2968(7) 0.0638(3) 0.3010(6) 0.0189(16) Uani 1 1 d . . .
H23 H 0.2204 0.0461 0.3220 0.023 Uiso 1 1 calc R . .
C24 C 0.2152(6) 0.1592(3) 0.2739(6) 0.0159(15) Uani 1 1 d . . .
C25 C 0.1088(7) 0.1521(3) 0.3453(6) 0.0203(16) Uani 1 1 d . . .
H25 H 0.1018 0.1217 0.3966 0.024 Uiso 1 1 calc R . .
C26 C 0.0150(7) 0.1908(3) 0.3383(6) 0.0230(17) Uani 1 1 d . . .
H26 H -0.0581 0.1868 0.3855 0.028 Uiso 1 1 calc R . .
C27 C 0.0242(7) 0.2358(3) 0.2635(6) 0.0232(17) Uani 1 1 d . . .
H27 H -0.0425 0.2616 0.2586 0.028 Uiso 1 1 calc R . .
C28 C 0.1323(7) 0.2421(3) 0.1969(7) 0.0219(16) Uani 1 1 d . . .
H28 H 0.1407 0.2731 0.1476 0.026 Uiso 1 1 calc R . .
C29 C 0.2280(7) 0.2039(3) 0.2010(6) 0.0180(15) Uani 1 1 d . . .
H29 H 0.3015 0.2083 0.1544 0.022 Uiso 1 1 calc R . .
C31 C 0.7555(7) -0.0530(3) 0.2794(6) 0.0188(17) Uani 1 1 d . . .
H31 H 0.8216 -0.0441 0.3334 0.023 Uiso 1 1 calc R . .
C32 C 0.6005(7) -0.0467(3) 0.1539(6) 0.0162(15) Uani 1 1 d . . .
H32 H 0.5367 -0.0317 0.1041 0.019 Uiso 1 1 calc R . .
C33 C 0.6252(7) -0.1004(3) 0.1656(6) 0.0191(16) Uani 1 1 d . . .
H33 H 0.5838 -0.1296 0.1262 0.023 Uiso 1 1 calc R . .
C34 C 0.7833(7) -0.1526(3) 0.2881(6) 0.0160(16) Uani 1 1 d . . .
C35 C 0.8266(7) -0.1899(3) 0.2080(6) 0.0227(17) Uani 1 1 d . . .
H35 H 0.8146 -0.1844 0.1257 0.027 Uiso 1 1 calc R . .
C36 C 0.8885(8) -0.2360(3) 0.2500(7) 0.0253(18) Uani 1 1 d . . .
H36 H 0.9205 -0.2617 0.1954 0.030 Uiso 1 1 calc R . .
C37 C 0.9039(7) -0.2449(3) 0.3668(7) 0.0272(18) Uani 1 1 d . . .
H37 H 0.9490 -0.2759 0.3937 0.033 Uiso 1 1 calc R . .
C38 C 0.8539(7) -0.2086(3) 0.4475(7) 0.0255(17) Uani 1 1 d . . .
H38 H 0.8603 -0.2158 0.5296 0.031 Uiso 1 1 calc R . .
C39 C 0.7945(7) -0.1617(3) 0.4078(7) 0.0250(17) Uani 1 1 d . . .
H39 H 0.7618 -0.1362 0.4624 0.030 Uiso 1 1 calc R . .
C101 C 0.2343(6) -0.0577(2) -0.2994(7) 0.0158(16) Uani 1 1 d . . .
C102 C 0.4002(8) -0.0610(3) -0.1215(6) 0.0184(18) Uani 1 1 d . . .
C103 C 0.2575(7) -0.1468(3) -0.1636(6) 0.0202(17) Uani 1 1 d . . .
C111 C 0.0802(7) 0.0407(3) -0.1363(6) 0.0165(16) Uani 1 1 d . . .
H111 H 0.0139 0.0254 -0.1828 0.020 Uiso 1 1 calc R . .
C112 C 0.2527(8) 0.0501(3) -0.0359(7) 0.0220(18) Uani 1 1 d . . .
H112 H 0.3320 0.0423 0.0003 0.026 Uiso 1 1 calc R . .
C113 C 0.1939(7) 0.0992(3) -0.0342(6) 0.0193(17) Uani 1 1 d . . .
H113 H 0.2221 0.1312 0.0048 0.023 Uiso 1 1 calc R . .
C114 C -0.0148(7) 0.1329(3) -0.1214(6) 0.0207(16) Uani 1 1 d . . .
C115 C -0.0502(7) 0.1656(3) -0.0271(7) 0.0243(17) Uani 1 1 d . . .
H115 H -0.0088 0.1630 0.0474 0.029 Uiso 1 1 calc R . .
C116 C -0.1486(8) 0.2022(3) -0.0460(8) 0.031(2) Uani 1 1 d . . .
H116 H -0.1743 0.2254 0.0164 0.037 Uiso 1 1 calc R . .
C117 C -0.2089(7) 0.2054(3) -0.1536(8) 0.032(2) Uani 1 1 d . . .
H117 H -0.2772 0.2300 -0.1650 0.038 Uiso 1 1 calc R . .
C118 C -0.1694(8) 0.1724(3) -0.2459(8) 0.0304(19) Uani 1 1 d . . .
H118 H -0.2100 0.1750 -0.3208 0.036 Uiso 1 1 calc R . .
C119 C -0.0715(7) 0.1358(3) -0.2292(6) 0.0216(16) Uani 1 1 d . . .
H119 H -0.0445 0.1132 -0.2920 0.026 Uiso 1 1 calc R . .
C121 C -0.0547(6) -0.0827(2) -0.2361(6) 0.0156(15) Uani 1 1 d . . .
H121 H -0.0250 -0.0719 -0.3113 0.019 Uiso 1 1 calc R . .
C122 C -0.0619(7) -0.1038(3) -0.0527(6) 0.0203(16) Uani 1 1 d . . .
H122 H -0.0368 -0.1104 0.0267 0.024 Uiso 1 1 calc R . .
C123 C -0.1818(7) -0.1106(3) -0.0974(7) 0.0201(16) Uani 1 1 d . . .
H123 H -0.2544 -0.1224 -0.0560 0.024 Uiso 1 1 calc R . .
C124 C -0.2800(7) -0.0973(3) -0.2974(6) 0.0194(15) Uani 1 1 d . . .
C125 C -0.2940(7) -0.0542(3) -0.3747(6) 0.0210(17) Uani 1 1 d . . .
H125 H -0.2345 -0.0253 -0.3755 0.025 Uiso 1 1 calc R . .
C126 C -0.3987(8) -0.0543(4) -0.4519(7) 0.033(2) Uani 1 1 d . . .
H126 H -0.4114 -0.0253 -0.5061 0.039 Uiso 1 1 calc R . .
C127 C -0.4815(8) -0.0966(4) -0.4480(8) 0.038(2) Uani 1 1 d . . .
H127 H -0.5512 -0.0969 -0.5015 0.045 Uiso 1 1 calc R . .
C128 C -0.4683(8) -0.1390(4) -0.3695(7) 0.038(2) Uani 1 1 d . . .
H128 H -0.5292 -0.1674 -0.3680 0.045 Uiso 1 1 calc R . .
C129 C -0.3649(7) -0.1401(3) -0.2923(7) 0.0265(19) Uani 1 1 d . . .
H129 H -0.3532 -0.1691 -0.2380 0.032 Uiso 1 1 calc R . .
C131 C 0.2476(7) -0.1234(3) 0.1226(6) 0.0188(16) Uani 1 1 d . . .
H131 H 0.2942 -0.1533 0.0928 0.023 Uiso 1 1 calc R . .
C132 C 0.1418(7) -0.0485(3) 0.1353(6) 0.0195(16) Uani 1 1 d . . .
H132 H 0.1002 -0.0156 0.1141 0.023 Uiso 1 1 calc R . .
C133 C 0.1472(7) -0.0693(3) 0.2446(6) 0.0226(15) Uani 1 1 d . . .
H133 H 0.1117 -0.0542 0.3139 0.027 Uiso 1 1 calc R . .
C134 C 0.2428(7) -0.1536(3) 0.3308(6) 0.0206(16) Uani 1 1 d . . .
C135 C 0.1634(7) -0.1549(3) 0.4267(6) 0.0278(18) Uani 1 1 d . . .
H135 H 0.0929 -0.1311 0.4305 0.033 Uiso 1 1 calc R . .
C136 C 0.1875(9) -0.1913(4) 0.5173(8) 0.046(3) Uani 1 1 d . . .
H136 H 0.1326 -0.1927 0.5830 0.055 Uiso 1 1 calc R . .
C137 C 0.2903(9) -0.2255(3) 0.5129(7) 0.038(2) Uani 1 1 d . . .
H137 H 0.3055 -0.2506 0.5752 0.046 Uiso 1 1 calc R . .
C138 C 0.3712(10) -0.2234(3) 0.4186(7) 0.040(2) Uani 1 1 d . . .
H138 H 0.4428 -0.2467 0.4163 0.048 Uiso 1 1 calc R . .
C139 C 0.3478(8) -0.1872(3) 0.3267(7) 0.029(2) Uani 1 1 d . . .
H139 H 0.4035 -0.1855 0.2616 0.034 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 92.5(3) . . ?
C3 Re1 C1 87.8(3) . . ?
C2 Re1 C1 88.7(3) . . ?
C3 Re1 N1 177.8(3) . . ?
C2 Re1 N1 89.3(2) . . ?
C1 Re1 N1 93.4(3) . . ?
C3 Re1 N5 94.6(3) . . ?
C2 Re1 N5 92.5(3) . . ?
C1 Re1 N5 177.2(3) . . ?
N1 Re1 N5 84.1(2) . . ?
C3 Re1 N3 91.6(2) . . ?
C2 Re1 N3 175.7(2) . . ?
C1 Re1 N3 90.4(3) . . ?
N1 Re1 N3 86.5(2) . . ?
N5 Re1 N3 88.2(2) . . ?
C102 Re2 C103 87.7(3) . . ?
C102 Re2 C101 88.6(3) . . ?
C103 Re2 C101 89.6(3) . . ?
C102 Re2 N101 93.2(3) . . ?
C103 Re2 N101 178.9(3) . . ?
C101 Re2 N101 91.1(2) . . ?
C102 Re2 N105 91.8(3) . . ?
C103 Re2 N105 94.9(3) . . ?
C101 Re2 N105 175.5(2) . . ?
N101 Re2 N105 84.4(2) . . ?
C102 Re2 N103 177.5(3) . . ?
C103 Re2 N103 92.0(3) . . ?
C101 Re2 N103 93.8(2) . . ?
N101 Re2 N103 87.1(2) . . ?
N105 Re2 N103 85.8(2) . . ?
C11 N1 C12 105.6(6) . . ?
C11 N1 Re1 128.1(5) . . ?
C12 N1 Re1 126.2(5) . . ?
C11 N2 C13 107.6(6) . . ?
C11 N2 C14 124.8(6) . . ?
C13 N2 C14 127.3(6) . . ?
C21 N3 C22 104.9(6) . . ?
C21 N3 Re1 124.7(5) . . ?
C22 N3 Re1 130.2(5) . . ?
C21 N4 C23 107.2(6) . . ?
C21 N4 C24 125.5(6) . . ?
C23 N4 C24 127.3(6) . . ?
C31 N5 C32 106.0(6) . . ?
C31 N5 Re1 125.1(5) . . ?
C32 N5 Re1 128.5(5) . . ?
C31 N6 C33 108.1(6) . . ?
C31 N6 C34 125.2(5) . . ?
C33 N6 C34 126.7(6) . . ?
C111 N101 C112 106.1(6) . . ?
C111 N101 Re2 126.5(5) . . ?
C112 N101 Re2 127.3(5) . . ?
C111 N102 C113 106.8(6) . . ?
C111 N102 C114 125.6(6) . . ?
C113 N102 C114 127.4(6) . . ?
C121 N103 C122 105.7(6) . . ?
C121 N103 Re2 125.3(5) . . ?
C122 N103 Re2 128.7(5) . . ?
C121 N104 C123 107.5(6) . . ?
C121 N104 C124 126.8(6) . . ?
C123 N104 C124 125.7(6) . . ?
C131 N105 C132 105.4(6) . . ?
C131 N105 Re2 126.9(5) . . ?
C132 N105 Re2 127.6(5) . . ?
C131 N106 C133 107.7(6) . . ?
C131 N106 C134 126.7(6) . . ?
C133 N106 C134 125.6(6) . . ?
O3N N1N O2N 121.0(6) . . ?
O3N N1N O1N 119.9(6) . . ?
O2N N1N O1N 119.1(6) . . ?
O4N N2N O5N 121.1(7) . . ?
O4N N2N O6N 119.5(6) . . ?
O5N N2N O6N 119.3(6) . . ?
O1 C1 Re1 178.7(6) . . ?
O2 C2 Re1 177.3(6) . . ?
O3 C3 Re1 178.0(7) . . ?
N1 C11 N2 111.3(6) . . ?
C13 C12 N1 109.9(6) . . ?
C12 C13 N2 105.6(7) . . ?
C19 C14 C15 121.7(7) . . ?
C19 C14 N2 119.4(7) . . ?
C15 C14 N2 118.8(7) . . ?
C14 C15 C16 118.9(8) . . ?
C17 C16 C15 119.6(8) . . ?
C18 C17 C16 120.2(8) . . ?
C17 C18 C19 120.5(8) . . ?
C14 C19 C18 119.1(7) . . ?
N3 C21 N4 111.4(6) . . ?
C23 C22 N3 109.8(6) . . ?
C22 C23 N4 106.6(6) . . ?
C29 C24 C25 121.9(6) . . ?
C29 C24 N4 120.0(6) . . ?
C25 C24 N4 118.2(6) . . ?
C26 C25 C24 117.5(7) . . ?
C25 C26 C27 121.9(7) . . ?
C28 C27 C26 118.8(7) . . ?
C29 C28 C27 120.9(7) . . ?
C28 C29 C24 119.0(7) . . ?
N5 C31 N6 110.2(6) . . ?
C33 C32 N5 110.1(7) . . ?
C32 C33 N6 105.6(7) . . ?
C35 C34 C39 121.0(6) . . ?
C35 C34 N6 119.6(6) . . ?
C39 C34 N6 119.4(6) . . ?
C34 C35 C36 118.6(7) . . ?
C37 C36 C35 121.3(7) . . ?
C36 C37 C38 120.0(7) . . ?
C37 C38 C39 119.7(7) . . ?
C34 C39 C38 119.3(7) . . ?
O101 C101 Re2 177.6(6) . . ?
O102 C102 Re2 178.4(6) . . ?
O103 C103 Re2 178.4(6) . . ?
N101 C111 N102 111.6(6) . . ?
C113 C112 N101 109.6(7) . . ?
C112 C113 N102 105.9(6) . . ?
C119 C114 C115 122.7(7) . . ?
C119 C114 N102 119.3(6) . . ?
C115 C114 N102 118.0(6) . . ?
C116 C115 C114 117.6(7) . . ?
C117 C116 C115 120.9(8) . . ?
C116 C117 C118 119.6(7) . . ?
C119 C118 C117 120.5(8) . . ?
C114 C119 C118 118.7(7) . . ?
N103 C121 N104 111.6(6) . . ?
C123 C122 N103 109.3(6) . . ?
N104 C123 C122 105.8(7) . . ?
C125 C124 C129 122.9(7) . . ?
C125 C124 N104 118.8(6) . . ?
C129 C124 N104 118.2(6) . . ?
C124 C125 C126 118.2(7) . . ?
C127 C126 C125 119.0(8) . . ?
C126 C127 C128 122.6(8) . . ?
C127 C128 C129 119.6(8) . . ?
C124 C129 C128 117.7(8) . . ?
N105 C131 N106 110.7(6) . . ?
C133 C132 N105 110.2(6) . . ?
C132 C133 N106 106.0(6) . . ?
C135 C134 C139 120.4(7) . . ?
C135 C134 N106 119.1(7) . . ?
C139 C134 N106 120.5(7) . . ?
C134 C135 C136 119.4(8) . . ?
C137 C136 C135 120.6(9) . . ?
C136 C137 C138 120.2(8) . . ?
C137 C138 C139 119.9(9) . . ?
C134 C139 C138 119.6(8) . . ?
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 1.887(7) . ?
Re1 C2 1.893(7) . ?
Re1 C1 1.899(8) . ?
Re1 N1 2.190(5) . ?
Re1 N5 2.205(6) . ?
Re1 N3 2.209(6) . ?
Re2 C102 1.899(8) . ?
Re2 C103 1.906(8) . ?
Re2 C101 1.910(8) . ?
Re2 N101 2.191(6) . ?
Re2 N105 2.199(5) . ?
Re2 N103 2.210(6) . ?
O1 C1 1.150(9) . ?
O2 C2 1.168(8) . ?
O3 C3 1.175(8) . ?
O101 C101 1.166(8) . ?
O102 C102 1.163(9) . ?
O103 C103 1.158(9) . ?
O1N N1N 1.254(8) . ?
O2N N1N 1.250(7) . ?
O3N N1N 1.246(8) . ?
O4N N2N 1.236(7) . ?
O5N N2N 1.243(7) . ?
O6N N2N 1.258(7) . ?
N1 C11 1.321(8) . ?
N1 C12 1.375(9) . ?
N2 C11 1.341(8) . ?
N2 C13 1.377(8) . ?
N2 C14 1.442(9) . ?
N3 C21 1.326(8) . ?
N3 C22 1.379(9) . ?
N4 C21 1.345(9) . ?
N4 C23 1.362(9) . ?
N4 C24 1.449(8) . ?
N5 C31 1.332(9) . ?
N5 C32 1.380(9) . ?
N6 C31 1.350(9) . ?
N6 C33 1.382(9) . ?
N6 C34 1.431(8) . ?
N101 C111 1.316(9) . ?
N101 C112 1.379(9) . ?
N102 C111 1.346(8) . ?
N102 C113 1.392(9) . ?
N102 C114 1.450(8) . ?
N103 C121 1.312(8) . ?
N103 C122 1.378(9) . ?
N104 C121 1.347(8) . ?
N104 C123 1.366(9) . ?
N104 C124 1.449(8) . ?
N105 C131 1.333(8) . ?
N105 C132 1.383(8) . ?
N106 C131 1.340(8) . ?
N106 C133 1.384(9) . ?
N106 C134 1.429(9) . ?
C12 C13 1.359(10) . ?
C14 C19 1.372(10) . ?
C14 C15 1.376(10) . ?
C15 C16 1.401(11) . ?
C16 C17 1.383(12) . ?
C17 C18 1.378(12) . ?
C18 C19 1.382(10) . ?
C22 C23 1.351(10) . ?
C24 C29 1.385(9) . ?
C24 C25 1.403(10) . ?
C25 C26 1.377(10) . ?
C26 C27 1.399(10) . ?
C27 C28 1.385(11) . ?
C28 C29 1.381(9) . ?
C32 C33 1.354(8) . ?
C34 C35 1.374(9) . ?
C34 C39 1.379(10) . ?
C35 C36 1.390(9) . ?
C36 C37 1.351(10) . ?
C37 C38 1.386(10) . ?
C38 C39 1.386(10) . ?
C112 C113 1.357(9) . ?
C114 C119 1.359(10) . ?
C114 C115 1.392(10) . ?
C115 C116 1.392(10) . ?
C116 C117 1.373(11) . ?
C117 C118 1.391(11) . ?
C118 C119 1.384(10) . ?
C122 C123 1.371(10) . ?
C124 C125 1.383(10) . ?
C124 C129 1.384(10) . ?
C125 C126 1.405(10) . ?
C126 C127 1.361(12) . ?
C127 C128 1.378(12) . ?
C128 C129 1.394(11) . ?
C132 C133 1.341(9) . ?
C134 C135 1.381(10) . ?
C134 C139 1.387(11) . ?
C135 C136 1.384(11) . ?
C136 C137 1.376(13) . ?
C137 C138 1.377(12) . ?
C138 C139 1.391(11) . ?
