#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008576
loop_
_publ_author_name
'Juan Guerrero'
'Sergio A. Moya'
'María Teresa Garland'
'Ricardo F. Baggio'
_publ_section_title
;
 Bromotricarbonyl(3,3'-dimethylene-2,2'-biquinoline)rhenium(I)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              932
_journal_page_last               934
_journal_paper_doi               10.1107/S0108270198017181
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Re Br (C20 H14 N2) (CO)3]'
_chemical_formula_moiety         'Re 1+; 3(CO); Br 1-; C20 H14 N2'
_chemical_formula_sum            'C23 H14 Br N2 O3 Re'
_chemical_formula_weight         632.47
_chemical_name_systematic
;
(3,3'-dimethylene-2,2'-biquinoline)bromotricarbonylrhenium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.24(2)
_cell_angle_beta                 100.22(2)
_cell_angle_gamma                108.76(2)
_cell_formula_units_Z            4
_cell_length_a                   10.045(3)
_cell_length_b                   14.347(5)
_cell_length_c                   15.606(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2037.8(13)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'CSD (Allen & Kennard, 1993), SHELXL97 and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       θ/2θ
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7654
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.952
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   '\y scan (Sheldrick, 1994)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          <0.01
_refine_ls_shift/su_mean         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.02P)²+10.26P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                5447
_reflns_number_total             7370
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ha1240.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (61 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.02P)^2^+10.26P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.02P)^2^+10.26P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2037.8(12)
_cod_database_code               2008576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1A -.79846(3) .02056(2) -.79000(2) .04212(10) Uani d . 1 . . Re
Br1A -.71871(10) -.13413(6) -.77175(6) .0564(2) Uani d . 1 . . Br
C1A -.8634(8) .1305(6) -.8005(5) .0440(18) Uani d . 1 . . C
C2A -.9115(9) -.0568(6) -.9082(5) .0435(18) Uani d . 1 . . C
C3A -.9660(9) -.0483(7) -.7520(6) .059(2) Uani d . 1 . . C
O1A -.9082(7) .1916(5) -.8075(4) .0678(18) Uani d . 1 . . O
O2A -.9732(7) -.1011(5) -.9790(4) .0708(19) Uani d . 1 . . O
O3A -1.0668(8) -.0912(7) -.7346(6) .110(3) Uani d . 1 . . O
N1A -.6420(6) .0905(4) -.6602(4) .0385(14) Uani d . 1 . . N
N2A -.5899(6) .0896(4) -.8229(4) .0372(14) Uani d . 1 . . N
C4X -.247(2) .126(4) -.611(2) .084(10) Uani d DP .60 . 1 C
H4X1 -.2491 .0568 -.6211 .100 Uiso calc PR .60 . 1 H
H4X2 -.1722 .1633 -.5564 .100 Uiso calc PR .60 . 1 H
C4Y -.234(3) .145(5) -.595(3) .068(10) Uani d DP .40 . 2 C
H4Y1 -.1801 .2176 -.5736 .081 Uiso calc PR .40 . 2 H
H4Y2 -.1888 .1109 -.5571 .081 Uiso calc PR .40 . 2 H
C5A -.3901(8) .1219(5) -.5895(6) .051(2) Uani d D 1 . . C
C6A -.4170(8) .1286(6) -.5086(6) .055(2) Uani d . 1 . . C
H6AA -.3440 .1369 -.4590 .066 Uiso calc R 1 . . H
C7A -.5535(9) .1236(6) -.4978(5) .054(2) Uani d . 1 . . C
C8A -.5854(11) .1366(7) -.4131(5) .067(3) Uani d . 1 . . C
H8AA -.5155 .1446 -.3619 .080 Uiso calc R 1 . . H
C9A -.7200(12) .1374(7) -.4064(7) .076(3) Uani d . 1 . . C
H9AA -.7394 .1477 -.3502 .091 Uiso calc R 1 . . H
C10A -.8270(11) .1231(6) -.4822(6) .061(2) Uani d . 1 . . C
H10A -.9167 .1245 -.4758 .074 Uiso calc R 1 . . H
C11A -.8035(9) .1069(6) -.5667(5) .054(2) Uani d . 1 . . C
H11A -.8775 .0967 -.6164 .065 Uiso calc R 1 . . H
C12A -.6690(9) .1058(6) -.5782(5) .049(2) Uani d . 1 . . C
C13A -.5017(7) .1065(5) -.6664(5) .0426(18) Uani d . 1 . . C
C14A -.4731(8) .1057(6) -.7553(5) .0442(18) Uani d . 1 . . C
C15A -.5691(9) .1037(6) -.9047(6) .050(2) Uani d . 1 . . C
C16A -.6808(10) .0987(7) -.9747(6) .057(2) Uani d . 1 . . C
H16A -.7732 .0863 -.9652 .069 Uiso calc R 1 . . H
C17A -.6594(10) .1114(8) -1.0559(6) .072(3) Uani d . 1 . . C
H17A -.7366 .1062 -1.1015 .086 Uiso calc R 1 . . H
C18A -.5199(11) .1324(7) -1.0710(7) .069(3) Uani d . 1 . . C
H18A -.5043 .1434 -1.1261 .083 Uiso calc R 1 . . H
C19A -.4092(11) .1367(6) -1.0063(7) .066(2) Uani d . 1 . . C
H19A -.3194 .1461 -1.0189 .079 Uiso calc R 1 . . H
C20A -.4248(8) .1273(5) -.9190(6) .0426(18) Uani d . 1 . . C
C21A -.3097(11) .1352(7) -.8471(7) .071(3) Uani d . 1 . . C
H21A -.2179 .1458 -.8569 .085 Uiso calc R 1 . . H
C22A -.3301(9) .1279(7) -.7659(6) .066(3) Uani d D 1 . . C
C23X -.198(2) .169(2) -.6866(14) .099(9) Uani d DP .60 . 1 C
H23A -.1623 .2424 -.6702 .118 Uiso calc PR .60 . 1 H
H23B -.1203 .1478 -.7013 .118 Uiso calc PR .60 . 1 H
C23Y -.227(4) .112(3) -.691(2) .093(11) Uani d DP .40 . 2 C
H23C -.2436 .0397 -.7019 .111 Uiso calc PR .40 . 2 H
H23D -.1288 .1459 -.6949 .111 Uiso calc PR .40 . 2 H
Re1B .18228(3) .47596(3) -.29826(2) .04241(10) Uani d . 1 . . Re
Br1B .41892(10) .63420(6) -.22041(6) .0558(2) Uani d . 1 . . Br
C1B .0041(9) .3581(8) -.3526(5) .056(2) Uani d . 1 . . C
C2B .0851(9) .5457(7) -.2324(6) .054(2) Uani d . 1 . . C
C3B .1428(9) .5473(7) -.3902(6) .052(2) Uani d . 1 . . C
O1B -.0950(8) .2979(6) -.3842(5) .083(2) Uani d . 1 . . O
O2B .0302(8) .5912(6) -.1952(5) .095(3) Uani d . 1 . . O
O3B .1269(6) .5895(5) -.4423(4) .0673(18) Uani d . 1 . . O
N1B .3225(6) .4084(4) -.3582(4) .0380(14) Uani d . 1 . . N
N2B .2694(7) .4091(5) -.1952(4) .0447(15) Uani d . 1 . . N
C4B .6826(9) .4131(9) -.2297(7) .081(3) Uani d D 1 . . C
H4BA .7477 .3814 -.2489 .097 Uiso calc R 1 . . H
H4BB .7377 .4848 -.2063 .097 Uiso calc R 1 . . H
C5B .5631(8) .3992(6) -.3094(6) .051(2) Uani d D 1 . . C
C6B .5734(8) .3832(6) -.3950(6) .058(2) Uani d . 1 . . C
H6BA .6562 .3748 -.4080 .070 Uiso calc R 1 . . H
C7B .4586(9) .3791(5) -.4661(5) .0451(19) Uani d . 1 . . C
C8B .4616(10) .3609(6) -.5577(6) .060(2) Uani d . 1 . . C
H8BA .5439 .3548 -.5736 .072 Uiso calc R 1 . . H
C9B .3435(11) .3522(7) -.6235(6) .070(3) Uani d . 1 . . C
H9BA .3459 .3375 -.6833 .084 Uiso calc R 1 . . H
C10B .2216(11) .3648(7) -.6019(6) .069(3) Uani d . 1 . . C
H10B .1432 .3604 -.6464 .083 Uiso calc R 1 . . H
C11B .2194(9) .3841(6) -.5136(5) .055(2) Uani d . 1 . . C
H11B .1374 .3923 -.4989 .065 Uiso calc R 1 . . H
C12B .3345(9) .3919(5) -.4446(5) .0468(19) Uani d . 1 . . C
C13B .4321(8) .4051(6) -.2934(5) .0445(18) Uani d . 1 . . C
C14B .3992(8) .4021(6) -.2053(5) .0425(18) Uani d . 1 . . C
C15B .2287(8) .3918(6) -.1191(5) .0428(18) Uani d . 1 . . C
C16B .0880(9) .3850(7) -.1113(6) .063(2) Uani d . 1 . . C
H16B .0251 .3939 -.1580 .076 Uiso calc R 1 . . H
C17B .0427(13) .3655(8) -.0365(6) .080(3) Uani d . 1 . . C
H17B -.0497 .3627 -.0324 .095 Uiso calc R 1 . . H
C18B .1333(11) .3499(7) .0339(6) .064(2) Uani d . 1 . . C
H18B .1018 .3375 .0850 .077 Uiso calc R 1 . . H
C19B .2684(11) .3529(7) .0277(6) .068(3) Uani d . 1 . . C
H19B .3286 .3429 .0751 .081 Uiso calc R 1 . . H
C20B .3190(9) .3710(6) -.0497(5) .052(2) Uani d . 1 . . C
C21B .4549(9) .3706(6) -.0589(5) .053(2) Uani d . 1 . . C
H21B .5178 .3625 -.0117 .063 Uiso calc R 1 . . H
C22B .4962(9) .3821(6) -.1364(5) .052(2) Uani d D 1 . . C
C23B .6284(11) .3692(8) -.1564(8) .080(3) Uani d D 1 . . C
H23E .6104 .2972 -.1713 .096 Uiso calc R 1 . . H
H23F .7055 .3988 -.1020 .096 Uiso calc R 1 . . H
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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_publ_flag
C3A Re1A C1A 91.1(4) n
C3A Re1A C2A 84.8(3) n
C1A Re1A C2A 92.7(3) n
C3A Re1A N1A 100.0(3) n
C1A Re1A N1A 97.8(3) n
C2A Re1A N1A 168.3(3) n
C3A Re1A N2A 172.2(3) n
C1A Re1A N2A 95.7(3) n
C2A Re1A N2A 98.6(3) n
N1A Re1A N2A 75.3(2) n
C3A Re1A Br1A 86.3(3) n
C1A Re1A Br1A 177.3(2) n
C2A Re1A Br1A 87.6(2) n
N1A Re1A Br1A 82.19(15) n
N2A Re1A Br1A 86.89(14) n
O1A C1A Re1A 176.6(8) n
O2A C2A Re1A 177.3(7) n
O3A C3A Re1A 176.2(9) n
C12A N1A C13A 119.0(6) n
C12A N1A Re1A 128.1(5) n
C13A N1A Re1A 112.2(5) n
C14A N2A C15A 119.2(6) n
C14A N2A Re1A 113.3(5) n
C15A N2A Re1A 126.9(5) n
C5A C4X C23X 122(3) n
C23Y C4Y C5A 110(3) n
C6A C5A C13A 120.5(8) n
C6A C5A C4Y 117.8(17) n
C13A C5A C4Y 121.2(18) n
C6A C5A C4X 125.8(14) n
C13A C5A C4X 113.6(14) n
C4Y C5A C4X 12(4) n
C5A C6A C7A 120.5(8) n
C6A C7A C8A 122.8(8) n
C6A C7A C12A 118.6(8) n
C8A C7A C12A 118.6(8) n
C9A C8A C7A 120.0(8) n
C8A C9A C10A 120.9(9) n
C11A C10A C9A 121.5(9) n
C10A C11A C12A 120.4(8) n
N1A C12A C11A 122.0(7) n
N1A C12A C7A 119.6(7) n
C11A C12A C7A 118.4(7) n
N1A C13A C5A 121.0(7) n
N1A C13A C14A 117.3(6) n
C5A C13A C14A 121.8(7) n
N2A C14A C22A 124.1(7) n
N2A C14A C13A 115.5(6) n
C22A C14A C13A 120.3(7) n
N2A C15A C16A 122.7(7) n
N2A C15A C20A 118.9(7) n
C16A C15A C20A 118.4(8) n
C17A C16A C15A 122.2(8) n
C16A C17A C18A 119.8(9) n
C19A C18A C17A 120.3(10) n
C18A C19A C20A 122.1(9) n
C21A C20A C19A 124.3(8) n
C21A C20A C15A 118.7(7) n
C19A C20A C15A 117.0(8) n
C22A C21A C20A 121.7(8) n
C21A C22A C14A 117.3(8) n
C21A C22A C23X 118.3(13) n
C14A C22A C23X 122.6(13) n
C21A C22A C23Y 126.1(19) n
C14A C22A C23Y 114.3(18) n
C23X C22A C23Y 29.2(15) n
C22A C23X C4X 106(2) n
C4Y C23Y C22A 119(3) n
C2B Re1B C3B 85.8(4) n
C2B Re1B C1B 92.7(4) n
C3B Re1B C1B 92.9(4) n
C2B Re1B N2B 100.0(3) n
C3B Re1B N2B 169.2(3) n
C1B Re1B N2B 95.8(3) n
C2B Re1B N1B 171.7(3) n
C3B Re1B N1B 97.7(3) n
C1B Re1B N1B 94.7(3) n
N2B Re1B N1B 75.4(2) n
C2B Re1B Br1B 86.0(3) n
C3B Re1B Br1B 88.2(3) n
C1B Re1B Br1B 178.1(2) n
N2B Re1B Br1B 83.17(17) n
N1B Re1B Br1B 86.57(15) n
O1B C1B Re1B 175.9(9) n
O2B C2B Re1B 176.5(8) n
O3B C3B Re1B 176.8(8) n
C12B N1B C13B 117.4(6) n
C12B N1B Re1B 129.6(5) n
C13B N1B Re1B 111.3(4) n
C15B N2B C14B 118.0(6) n
C15B N2B Re1B 130.0(5) n
C14B N2B Re1B 110.8(5) n
C23B C4B C5B 113.2(8) n
C6B C5B C13B 117.5(7) n
C6B C5B C4B 124.6(7) n
C13B C5B C4B 117.8(8) n
C5B C6B C7B 120.8(7) n
C12B C7B C8B 117.9(8) n
C12B C7B C6B 118.5(7) n
C8B C7B C6B 123.6(8) n
C9B C8B C7B 120.6(9) n
C8B C9B C10B 121.2(9) n
C11B C10B C9B 118.3(10) n
C10B C11B C12B 122.9(8) n
N1B C12B C11B 119.5(7) n
N1B C12B C7B 121.5(7) n
C11B C12B C7B 119.0(7) n
N1B C13B C5B 123.8(7) n
N1B C13B C14B 114.7(6) n
C5B C13B C14B 121.5(7) n
N2B C14B C22B 122.6(7) n
N2B C14B C13B 117.7(6) n
C22B C14B C13B 119.4(7) n
N2B C15B C16B 119.8(7) n
N2B C15B C20B 121.7(7) n
C16B C15B C20B 118.3(7) n
C17B C16B C15B 121.2(9) n
C16B C17B C18B 120.8(11) n
C19B C18B C17B 119.7(10) n
C18B C19B C20B 121.4(9) n
C21B C20B C19B 122.4(8) n
C21B C20B C15B 119.2(8) n
C19B C20B C15B 118.4(8) n
C22B C21B C20B 120.7(7) n
C21B C22B C14B 117.4(7) n
C21B C22B C23B 124.2(8) n
C14B C22B C23B 118.2(8) n
C22B C23B C4B 117.7(8) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1A C3A . 1.905(9) y
Re1A C1A . 1.909(8) y
Re1A C2A . 1.927(8) y
Re1A N1A . 2.187(6) y
Re1A N2A . 2.201(6) y
Re1A Br1A . 2.6295(12) y
C1A O1A . 1.118(8) n
C2A O2A . 1.134(8) n
C3A O3A . 1.109(9) n
N1A C12A . 1.353(9) n
N1A C13A . 1.378(8) n
N2A C14A . 1.361(8) n
N2A C15A . 1.365(9) n
C4X C5A . 1.512(16) n
C4X C23X . 1.514(19) n
C4Y C23Y . 1.513(19) n
C4Y C5A . 1.520(18) n
C5A C6A . 1.332(10) n
C5A C13A . 1.423(9) n
C6A C7A . 1.391(10) n
C7A C8A . 1.412(10) n
C7A C12A . 1.475(10) n
C8A C9A . 1.379(12) n
C9A C10A . 1.388(11) n
C10A C11A . 1.377(10) n
C11A C12A . 1.399(10) n
C13A C14A . 1.465(10) n
C14A C22A . 1.413(10) n
C15A C16A . 1.396(10) n
C15A C20A . 1.445(10) n
C16A C17A . 1.352(10) n
C17A C18A . 1.407(11) n
C18A C19A . 1.340(11) n
C19A C20A . 1.421(10) n
C20A C21A . 1.422(11) n
C21A C22A . 1.334(11) n
C22A C23X . 1.526(15) n
C22A C23Y . 1.524(18) n
Re1B C2B . 1.914(8) y
Re1B C3B . 1.947(8) y
Re1B C1B . 1.959(10) y
Re1B N2B . 2.192(6) y
Re1B N1B . 2.203(6) y
Re1B Br1B . 2.6265(14) y
C1B O1B . 1.056(9) n
C2B O2B . 1.137(9) n
C3B O3B . 1.107(8) n
N1B C12B . 1.365(9) n
N1B C13B . 1.375(8) n
N2B C15B . 1.357(8) n
N2B C14B . 1.373(8) n
C4B C23B . 1.493(11) n
C4B C5B . 1.505(10) n
C5B C6B . 1.347(11) n
C5B C13B . 1.407(9) n
C6B C7B . 1.430(10) n
C7B C12B . 1.405(11) n
C7B C8B . 1.419(10) n
C8B C9B . 1.381(11) n
C9B C10B . 1.384(11) n
C10B C11B . 1.367(11) n
C11B C12B . 1.396(10) n
C13B C14B . 1.475(10) n
C14B C22B . 1.448(9) n
C15B C16B . 1.414(10) n
C15B C20B . 1.420(10) n
C16B C17B . 1.363(11) n
C17B C18B . 1.393(11) n
C18B C19B . 1.366(11) n
C19B C20B . 1.419(11) n
C20B C21B . 1.400(10) n
C21B C22B . 1.364(10) n
C22B C23B . 1.476(10) n
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_publ_flag
C3A Re1A C1A O1A -28(12) n
C2A Re1A C1A O1A 57(12) n
N1A Re1A C1A O1A -129(12) n
N2A Re1A C1A O1A 156(12) n
Br1A Re1A C1A O1A -38(16) n
C3A Re1A C2A O2A -170(14) n
C1A Re1A C2A O2A 99(14) n
N1A Re1A C2A O2A -55(15) n
N2A Re1A C2A O2A 3(14) n
Br1A Re1A C2A O2A -83(14) n
C1A Re1A C3A O3A 95(15) n
C2A Re1A C3A O3A 3(15) n
N1A Re1A C3A O3A -166(15) n
N2A Re1A C3A O3A -114(14) n
Br1A Re1A C3A O3A -85(15) n
C3A Re1A N1A C12A -17.9(7) n
C1A Re1A N1A C12A 74.6(7) n
C2A Re1A N1A C12A -131.5(13) n
N2A Re1A N1A C12A 168.5(6) n
Br1A Re1A N1A C12A -102.7(6) n
C3A Re1A N1A C13A 152.7(5) n
C1A Re1A N1A C13A -114.8(5) n
C2A Re1A N1A C13A 39.1(16) n
N2A Re1A N1A C13A -20.9(4) n
Br1A Re1A N1A C13A 67.9(4) n
C3A Re1A N2A C14A -33(2) n
C1A Re1A N2A C14A 118.2(5) n
C2A Re1A N2A C14A -148.2(5) n
N1A Re1A N2A C14A 21.6(5) n
Br1A Re1A N2A C14A -61.1(5) n
C3A Re1A N2A C15A 138(2) n
C1A Re1A N2A C15A -71.1(6) n
C2A Re1A N2A C15A 22.5(6) n
N1A Re1A N2A C15A -167.7(6) n
Br1A Re1A N2A C15A 109.5(5) n
C23Y C4Y C5A C6A 167(3) n
C23Y C4Y C5A C13A -21(6) n
C23Y C4Y C5A C4X 32(13) n
C23X C4X C5A C6A -149(2) n
C23X C4X C5A C13A 33(4) n
C23X C4X C5A C4Y -98(19) n
C13A C5A C6A C7A -1.7(12) n
C4Y C5A C6A C7A 170(3) n
C4X C5A C6A C7A -180(2) n
C5A C6A C7A C8A -176.0(8) n
C5A C6A C7A C12A 2.8(12) n
C6A C7A C8A C9A 175.6(9) n
C12A C7A C8A C9A -3.1(13) n
C7A C8A C9A C10A 1.6(15) n
C8A C9A C10A C11A 0.4(15) n
C9A C10A C11A C12A -0.8(14) n
C13A N1A C12A C11A 169.5(7) n
Re1A N1A C12A C11A -20.4(11) n
C13A N1A C12A C7A -9.5(10) n
Re1A N1A C12A C7A 160.6(6) n
C10A C11A C12A N1A -179.8(8) n
C10A C11A C12A C7A -0.7(12) n
C6A C7A C12A N1A 2.9(12) n
C8A C7A C12A N1A -178.3(7) n
C6A C7A C12A C11A -176.1(8) n
C8A C7A C12A C11A 2.7(12) n
C12A N1A C13A C5A 10.7(10) n
Re1A N1A C13A C5A -160.8(5) n
C12A N1A C13A C14A -170.1(6) n
Re1A N1A C13A C14A 18.4(7) n
C6A C5A C13A N1A -5.1(11) n
C4Y C5A C13A N1A -177(3) n
C4X C5A C13A N1A 173(2) n
C6A C5A C13A C14A 175.7(7) n
C4Y C5A C13A C14A 4(3) n
C4X C5A C13A C14A -6(2) n
C15A N2A C14A C22A -5.9(11) n
Re1A N2A C14A C22A 165.6(7) n
C15A N2A C14A C13A 169.5(6) n
Re1A N2A C14A C13A -19.0(8) n
N1A C13A C14A N2A 0.4(9) n
C5A C13A C14A N2A 179.6(6) n
N1A C13A C14A C22A 176.0(7) n
C5A C13A C14A C22A -4.8(11) n
C14A N2A C15A C16A -173.4(7) n
Re1A N2A C15A C16A 16.4(10) n
C14A N2A C15A C20A 5.0(10) n
Re1A N2A C15A C20A -165.1(5) n
N2A C15A C16A C17A -179.0(8) n
C20A C15A C16A C17A 2.6(13) n
C15A C16A C17A C18A -1.3(15) n
C16A C17A C18A C19A 2.2(15) n
C17A C18A C19A C20A -4.3(14) n
C18A C19A C20A C21A -177.4(9) n
C18A C19A C20A C15A 5.4(12) n
N2A C15A C20A C21A -0.2(11) n
C16A C15A C20A C21A 178.3(7) n
N2A C15A C20A C19A 177.1(7) n
C16A C15A C20A C19A -4.4(11) n
C19A C20A C21A C22A 178.5(8) n
C15A C20A C21A C22A -4.4(13) n
C20A C21A C22A C14A 3.8(14) n
C20A C21A C22A C23X -161.2(14) n
C20A C21A C22A C23Y 165.4(19) n
N2A C14A C22A C21A 1.4(13) n
C13A C14A C22A C21A -173.8(8) n
N2A C14A C22A C23X 165.6(14) n
C13A C14A C22A C23X -9.6(17) n
N2A C14A C22A C23Y -162.4(16) n
C13A C14A C22A C23Y 22.4(18) n
C21A C22A C23X C4X -165(2) n
C14A C22A C23X C4X 31(3) n
C23Y C22A C23X C4X -51(4) n
C5A C4X C23X C22A -44(4) n
C5A C4Y C23Y C22A 40(6) n
C21A C22A C23Y C4Y 156(3) n
C14A C22A C23Y C4Y -42(4) n
C23X C22A C23Y C4Y 72(5) n
C2B Re1B C1B O1B 64(11) n
C3B Re1B C1B O1B -22(11) n
N2B Re1B C1B O1B 165(11) n
N1B Re1B C1B O1B -120(11) n
Br1B Re1B C1B O1B 107(12) n
C3B Re1B C2B O2B -34(14) n
C1B Re1B C2B O2B -127(14) n
N2B Re1B C2B O2B 137(14) n
N1B Re1B C2B O2B 81(14) n
Br1B Re1B C2B O2B 54(14) n
C2B Re1B C3B O3B 125(15) n
C1B Re1B C3B O3B -142(15) n
N2B Re1B C3B O3B 2(16) n
N1B Re1B C3B O3B -47(15) n
Br1B Re1B C3B O3B 39(15) n
C2B Re1B N1B C12B -135(2) n
C3B Re1B N1B C12B -20.3(7) n
C1B Re1B N1B C12B 73.3(6) n
N2B Re1B N1B C12B 168.1(6) n
Br1B Re1B N1B C12B -108.1(6) n
C2B Re1B N1B C13B 30(2) n
C3B Re1B N1B C13B 144.0(5) n
C1B Re1B N1B C13B -122.4(5) n
N2B Re1B N1B C13B -27.6(5) n
Br1B Re1B N1B C13B 56.2(5) n
C2B Re1B N2B C15B 19.7(7) n
C3B Re1B N2B C15B 141.6(15) n
C1B Re1B N2B C15B -74.0(7) n
N1B Re1B N2B C15B -167.4(7) n
Br1B Re1B N2B C15B 104.4(7) n
C2B Re1B N2B C14B -147.8(5) n
C3B Re1B N2B C14B -25.9(18) n
C1B Re1B N2B C14B 118.5(5) n
N1B Re1B N2B C14B 25.1(5) n
Br1B Re1B N2B C14B -63.1(5) n
C23B C4B C5B C6B -145.3(9) n
C23B C4B C5B C13B 35.9(12) n
C13B C5B C6B C7B 3.9(12) n
C4B C5B C6B C7B -174.8(8) n
C5B C6B C7B C12B -0.1(12) n
C5B C6B C7B C8B -178.9(7) n
C12B C7B C8B C9B -2.5(11) n
C6B C7B C8B C9B 176.3(8) n
C7B C8B C9B C10B 2.6(14) n
C8B C9B C10B C11B -1.5(14) n
C9B C10B C11B C12B 0.3(14) n
C13B N1B C12B C11B 173.4(7) n
Re1B N1B C12B C11B -23.1(10) n
C13B N1B C12B C7B -4.4(10) n
Re1B N1B C12B C7B 159.0(5) n
C10B C11B C12B N1B -178.2(8) n
C10B C11B C12B C7B -0.3(12) n
C8B C7B C12B N1B 179.2(6) n
C6B C7B C12B N1B 0.3(11) n
C8B C7B C12B C11B 1.3(11) n
C6B C7B C12B C11B -177.5(7) n
C12B N1B C13B C5B 8.8(11) n
Re1B N1B C13B C5B -157.6(6) n
C12B N1B C13B C14B -167.7(6) n
Re1B N1B C13B C14B 25.9(7) n
C6B C5B C13B N1B -8.5(12) n
C4B C5B C13B N1B 170.3(8) n
C6B C5B C13B C14B 167.7(7) n
C4B C5B C13B C14B -13.5(12) n
C15B N2B C14B C22B -3.2(11) n
Re1B N2B C14B C22B 166.0(6) n
C15B N2B C14B C13B 170.7(7) n
Re1B N2B C14B C13B -20.1(8) n
N1B C13B C14B N2B -3.9(10) n
C5B C13B C14B N2B 179.5(7) n
N1B C13B C14B C22B 170.1(7) n
C5B C13B C14B C22B -6.4(11) n
C14B N2B C15B C16B -171.6(7) n
Re1B N2B C15B C16B 21.6(11) n
C14B N2B C15B C20B 2.5(11) n
Re1B N2B C15B C20B -164.2(6) n
N2B C15B C16B C17B 178.6(8) n
C20B C15B C16B C17B 4.3(13) n
C15B C16B C17B C18B -1.2(15) n
C16B C17B C18B C19B -0.8(15) n
C17B C18B C19B C20B -0.5(14) n
C18B C19B C20B C21B -177.6(8) n
C18B C19B C20B C15B 3.5(13) n
N2B C15B C20B C21B 1.5(12) n
C16B C15B C20B C21B 175.7(8) n
N2B C15B C20B C19B -179.6(7) n
C16B C15B C20B C19B -5.3(12) n
C19B C20B C21B C22B 176.0(8) n
C15B C20B C21B C22B -5.2(12) n
C20B C21B C22B C14B 4.5(12) n
C20B C21B C22B C23B -171.5(8) n
N2B C14B C22B C21B -0.3(11) n
C13B C14B C22B C21B -174.1(7) n
N2B C14B C22B C23B 176.0(8) n
C13B C14B C22B C23B 2.2(11) n
C21B C22B C23B C4B -162.3(9) n
C14B C22B C23B C4B 21.7(13) n
C5B C4B C23B C22B -40.2(14) n
