#------------------------------------------------------------------------------
#$Date: 2022-01-27 12:03:50 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038975.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_4038975
loop_
_publ_author_name
'Bonello, R. Owen'
'Pitak, Mateusz B.'
'Coles, Simon J.'
'Hallett, Andrew J.'
'Fallis, Ian A.'
'Pope, Simon J.A.'
_publ_section_title
;
 Synthesis and characterisation of phosphorescent rhenium(I) complexes of
 hydroxy- and methoxy-substituted imidazo[4,5- f ]-1,10-phenanthroline
 ligands
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              39
_journal_page_last               47
_journal_paper_doi               10.1016/j.jorganchem.2017.04.021
_journal_volume                  841
_journal_year                    2017
_chemical_formula_moiety         'C34 H28 Br N4 O5 Re'
_chemical_formula_sum            'C34 H28 Br N4 O5 Re'
_chemical_formula_weight         838.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                111.784(8)
_cell_angle_beta                 110.740(8)
_cell_angle_gamma                97.685(7)
_cell_formula_units_Z            2
_cell_length_a                   11.1587(8)
_cell_length_b                   13.0479(10)
_cell_length_c                   13.1431(10)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1582.4(3)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.584
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    5.150
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.3369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       column
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.087
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6334
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2013ncs0317.cif
_cod_data_source_block           2013ncs0317
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_structure_solution' was replaced with
'_computing_structure_solution'.

Automatic conversion script
Id: cif_correct_tags 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1582.4(2)
_cod_database_code               4038975
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.747
_shelx_estimated_absorpt_t_min   0.337
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8139(4) 0.5456(3) 0.0013(3) 0.0174(8) Uani 1 1 d . . . . .
H1 H 0.8847 0.5885 -0.0047 0.021 Uiso 1 1 calc R . . . .
C2 C 0.6950(4) 0.4762(3) -0.1043(4) 0.0195(8) Uani 1 1 d . . . . .
H2 H 0.6855 0.4731 -0.1802 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5921(4) 0.4128(3) -0.0983(4) 0.0193(8) Uani 1 1 d . . . . .
H3 H 0.5102 0.3658 -0.1693 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6100(4) 0.4185(3) 0.0148(4) 0.0163(8) Uani 1 1 d . . . . .
C5 C 0.7311(4) 0.4901(3) 0.1171(3) 0.0149(7) Uani 1 1 d . . . . .
C6 C 0.5124(4) 0.3530(3) 0.0330(3) 0.0162(8) Uani 1 1 d . . . . .
C7 C 0.5379(4) 0.3596(3) 0.1467(4) 0.0164(8) Uani 1 1 d . . . . .
C8 C 0.6605(4) 0.4320(3) 0.2532(3) 0.0148(7) Uani 1 1 d . . . . .
C9 C 0.7563(4) 0.4980(3) 0.2357(3) 0.0147(7) Uani 1 1 d . . . . .
C10 C 0.6950(4) 0.4424(3) 0.3714(3) 0.0170(8) Uani 1 1 d . . . . .
H10 H 0.6342 0.3994 0.3872 0.020 Uiso 1 1 calc R . . . .
C11 C 0.8190(4) 0.5165(4) 0.4637(4) 0.0206(8) Uani 1 1 d . . . . .
H11 H 0.8445 0.5242 0.5439 0.025 Uiso 1 1 calc R . . . .
C12 C 0.9070(4) 0.5800(3) 0.4402(4) 0.0179(8) Uani 1 1 d . . . . .
H12 H 0.9906 0.6323 0.5058 0.021 Uiso 1 1 calc R . . . .
C13 C 0.3399(4) 0.2333(3) 0.0041(3) 0.0168(8) Uani 1 1 d . . . . .
C14 C 0.2119(4) 0.1403(3) -0.0533(4) 0.0185(8) Uani 1 1 d . . . . .
C15 C 0.1030(4) 0.1589(4) -0.0286(4) 0.0226(9) Uani 1 1 d . . . . .
H15 H 0.1104 0.2329 0.0288 0.027 Uiso 1 1 calc R . . . .
C16 C -0.0162(4) 0.0690(4) -0.0878(4) 0.0253(9) Uani 1 1 d . . . . .
H16 H -0.0921 0.0824 -0.0743 0.030 Uiso 1 1 calc R . . . .
C17 C -0.0245(4) -0.0416(4) -0.1677(4) 0.0284(10) Uani 1 1 d . . . . .
H17 H -0.1048 -0.1041 -0.2058 0.034 Uiso 1 1 calc R . . . .
C18 C 0.0843(4) -0.0597(4) -0.1909(4) 0.0249(9) Uani 1 1 d . . . . .
C19 C 0.2025(4) 0.0308(3) -0.1357(4) 0.0199(8) Uani 1 1 d . . . . .
C20 C 0.3005(5) 0.0115(4) -0.2697(4) 0.0307(10) Uani 1 1 d . . . . .
H20A H 0.2109 -0.0380 -0.3349 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.3690 -0.0189 -0.2899 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.3139 0.0905 -0.2612 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.1664(5) -0.2241(4) -0.2255(5) 0.0382(12) Uani 1 1 d . . . . .
H21A H 0.2494 -0.1990 -0.2316 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.1279 -0.3086 -0.2726 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.1867 -0.2015 -0.1399 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.4030(4) 0.2502(3) 0.2149(4) 0.0157(7) Uani 1 1 d . . . . .
C23 C 0.4255(4) 0.1498(4) 0.2180(4) 0.0212(8) Uani 1 1 d . . . . .
H23 H 0.4525 0.1011 0.1617 0.025 Uiso 1 1 calc R . . . .
C24 C 0.4081(4) 0.1210(3) 0.3042(4) 0.0197(8) Uani 1 1 d . . . . .
H24 H 0.4226 0.0513 0.3056 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3700(4) 0.1911(3) 0.3892(4) 0.0170(8) Uani 1 1 d . . . . .
C26 C 0.3452(4) 0.2901(3) 0.3811(4) 0.0207(8) Uani 1 1 d . . . . .
H26 H 0.3168 0.3386 0.4363 0.025 Uiso 1 1 calc R . . . .
C27 C 0.3606(4) 0.3200(3) 0.2949(4) 0.0210(8) Uani 1 1 d . . . . .
H27 H 0.3423 0.3878 0.2907 0.025 Uiso 1 1 calc R . . . .
C28 C 0.3586(4) 0.1594(3) 0.4877(4) 0.0185(8) Uani 1 1 d . . . . .
C29 C 0.2736(5) 0.0324(4) 0.4306(4) 0.0284(10) Uani 1 1 d . . . . .
H29A H 0.2741 0.0120 0.4954 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.3115 -0.0179 0.3830 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.1809 0.0223 0.3772 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.2921(5) 0.2349(4) 0.5574(4) 0.0292(10) Uani 1 1 d . . . . .
H30A H 0.2853 0.2107 0.6179 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.2019 0.2257 0.4999 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.3468 0.3163 0.5987 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.5011(4) 0.1775(4) 0.5781(4) 0.0283(10) Uani 1 1 d . . . . .
H31A H 0.5551 0.2586 0.6144 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.5427 0.1269 0.5352 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.4967 0.1587 0.6425 0.042 Uiso 1 1 calc GR . . . .
C32 C 1.1229(4) 0.7103(3) 0.2128(4) 0.0226(9) Uani 1 1 d . . . . .
C34 C 0.9696(4) 0.7936(4) 0.3232(4) 0.0212(9) Uani 1 1 d . . . . .
C33 C 1.1707(4) 0.7175(4) 0.4313(4) 0.0225(9) Uani 1 1 d . . . . .
Br1 Br 1.06881(4) 0.45251(3) 0.21752(4) 0.01926(9) Uani 1 1 d . . . . .
N1 N 0.8319(3) 0.5538(3) 0.1098(3) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.8778(3) 0.5700(3) 0.3283(3) 0.0162(6) Uani 1 1 d . . . . .
N3 N 0.3894(3) 0.2750(3) -0.0551(3) 0.0174(7) Uani 1 1 d . . . . .
N4 N 0.4243(3) 0.2826(3) 0.1275(3) 0.0160(7) Uani 1 1 d . . . . .
O1 O 1.1853(3) 0.7469(3) 0.1741(3) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.9480(3) 0.8788(3) 0.3532(3) 0.0301(7) Uani 1 1 d . . . . .
O2 O 1.2635(3) 0.7543(3) 0.5247(3) 0.0284(7) Uani 1 1 d . . . . .
O4 O 0.3116(3) 0.0126(3) -0.1568(3) 0.0233(6) Uani 1 1 d . . . . .
O5 O 0.0711(3) -0.1701(3) -0.2734(3) 0.0324(7) Uani 1 1 d . . . . .
Re1 Re 1.01561(2) 0.65140(2) 0.27796(2) 0.01602(6) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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
C2 C1 H1 118.8 . .
N1 C1 H1 118.8 . .
N1 C1 C2 122.5(4) . .
C1 C2 H2 120.0 . .
C3 C2 C1 119.9(4) . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.8 . .
C2 C3 C4 118.5(4) . .
C4 C3 H3 120.8 . .
C3 C4 C6 124.2(4) . .
C5 C4 C3 118.8(3) . .
C5 C4 C6 117.0(3) . .
C4 C5 C9 121.3(3) . .
N1 C5 C4 122.0(3) . .
N1 C5 C9 116.7(3) . .
C7 C6 C4 121.5(3) . .
N3 C6 C4 126.5(3) . .
N3 C6 C7 111.9(3) . .
C6 C7 C8 123.0(3) . .
C6 C7 N4 104.7(3) . .
N4 C7 C8 132.2(3) . .
C9 C8 C7 115.6(3) . .
C10 C8 C7 126.5(3) . .
C10 C8 C9 117.9(3) . .
C8 C9 C5 121.6(3) . .
N2 C9 C5 116.1(3) . .
N2 C9 C8 122.2(3) . .
C8 C10 H10 120.8 . .
C11 C10 C8 118.5(4) . .
C11 C10 H10 120.8 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.5(4) . .
C12 C11 H11 119.8 . .
C11 C12 H12 118.9 . .
N2 C12 C11 122.2(4) . .
N2 C12 H12 118.9 . .
N3 C13 C14 124.9(3) . .
N3 C13 N4 112.8(3) . .
N4 C13 C14 122.3(3) . .
C15 C14 C13 122.4(4) . .
C15 C14 C19 120.3(4) . .
C19 C14 C13 117.3(4) . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.9(4) . .
C16 C15 H15 120.1 . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.9(4) . .
C17 C16 H16 120.1 . .
C16 C17 H17 120.0 . .
C18 C17 C16 119.9(4) . .
C18 C17 H17 120.0 . .
C17 C18 C19 120.7(4) . .
C17 C18 O5 118.3(4) . .
C19 C18 O5 121.0(4) . .
C18 C19 C14 119.3(4) . .
O4 C19 C14 119.9(4) . .
O4 C19 C18 120.8(4) . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
C23 C22 C27 120.6(3) . .
C23 C22 N4 119.5(4) . .
C27 C22 N4 119.9(3) . .
C22 C23 H23 120.5 . .
C22 C23 C24 119.1(4) . .
C24 C23 H23 120.5 . .
C23 C24 H24 119.0 . .
C23 C24 C25 122.1(3) . .
C25 C24 H24 119.0 . .
C24 C25 C28 120.6(3) . .
C26 C25 C24 117.0(3) . .
C26 C25 C28 122.4(4) . .
C25 C26 H26 119.1 . .
C27 C26 C25 121.9(4) . .
C27 C26 H26 119.1 . .
C22 C27 H27 120.4 . .
C26 C27 C22 119.3(4) . .
C26 C27 H27 120.4 . .
C25 C28 C30 112.3(3) . .
C29 C28 C25 110.7(3) . .
C29 C28 C30 107.4(3) . .
C31 C28 C25 107.9(3) . .
C31 C28 C29 109.7(3) . .
C31 C28 C30 108.9(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O1 C32 Re1 178.7(3) . .
O3 C34 Re1 177.2(4) . .
O2 C33 Re1 177.7(4) . .
C1 N1 C5 118.4(3) . .
C1 N1 Re1 125.7(3) . .
C5 N1 Re1 115.8(2) . .
C9 N2 Re1 116.0(2) . .
C12 N2 C9 118.7(3) . .
C12 N2 Re1 125.2(3) . .
C13 N3 C6 104.3(3) . .
C7 N4 C22 127.4(3) . .
C13 N4 C7 106.2(3) . .
C13 N4 C22 126.1(3) . .
C19 O4 C20 112.5(3) . .
C18 O5 C21 115.4(4) . .
C32 Re1 Br1 93.74(12) . .
C32 Re1 N1 98.01(15) . .
C32 Re1 N2 172.96(15) . .
C34 Re1 C32 88.91(16) . .
C34 Re1 Br1 177.25(11) . .
C34 Re1 N1 95.09(14) . .
C34 Re1 N2 93.49(14) . .
C33 Re1 C32 89.01(17) . .
C33 Re1 C34 90.55(17) . .
C33 Re1 Br1 90.24(12) . .
C33 Re1 N1 171.06(13) . .
C33 Re1 N2 97.57(15) . .
N1 Re1 Br1 83.81(8) . .
N1 Re1 N2 75.20(12) . .
N2 Re1 Br1 83.79(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.396(5) .
C1 N1 1.328(5) .
C2 H2 0.9500 .
C2 C3 1.367(5) .
C3 H3 0.9500 .
C3 C4 1.399(5) .
C4 C5 1.396(5) .
C4 C6 1.436(5) .
C5 C9 1.443(5) .
C5 N1 1.360(5) .
C6 C7 1.385(5) .
C6 N3 1.373(5) .
C7 C8 1.428(5) .
C7 N4 1.388(5) .
C8 C9 1.418(5) .
C8 C10 1.410(5) .
C9 N2 1.358(5) .
C10 H10 0.9500 .
C10 C11 1.380(5) .
C11 H11 0.9500 .
C11 C12 1.390(5) .
C12 H12 0.9500 .
C12 N2 1.339(5) .
C13 C14 1.475(5) .
C13 N3 1.320(5) .
C13 N4 1.383(5) .
C14 C15 1.393(6) .
C14 C19 1.399(6) .
C15 H15 0.9500 .
C15 C16 1.386(6) .
C16 H16 0.9500 .
C16 C17 1.402(7) .
C17 H17 0.9500 .
C17 C18 1.381(7) .
C18 C19 1.390(6) .
C18 O5 1.394(5) .
C19 O4 1.372(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 O4 1.438(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21 O5 1.442(5) .
C22 C23 1.379(5) .
C22 C27 1.384(6) .
C22 N4 1.443(4) .
C23 H23 0.9500 .
C23 C24 1.384(5) .
C24 H24 0.9500 .
C24 C25 1.395(6) .
C25 C26 1.391(5) .
C25 C28 1.538(5) .
C26 H26 0.9500 .
C26 C27 1.383(5) .
C27 H27 0.9500 .
C28 C29 1.536(5) .
C28 C30 1.538(6) .
C28 C31 1.533(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O1 1.146(5) .
C32 Re1 1.931(4) .
C34 O3 1.125(5) .
C34 Re1 1.926(4) .
C33 O2 1.157(5) .
C33 Re1 1.908(4) .
Br1 Re1 2.6332(5) .
N1 Re1 2.171(3) .
N2 Re1 2.177(3) .
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
C1 C2 C3 C4 -0.7(6) . . . .
C2 C1 N1 C5 1.4(6) . . . .
C2 C1 N1 Re1 176.6(3) . . . .
C2 C3 C4 C5 1.1(6) . . . .
C2 C3 C4 C6 -177.5(4) . . . .
C3 C4 C5 C9 -178.9(3) . . . .
C3 C4 C5 N1 -0.3(6) . . . .
C3 C4 C6 C7 177.9(4) . . . .
C3 C4 C6 N3 0.8(6) . . . .
C4 C5 C9 C8 1.1(5) . . . .
C4 C5 C9 N2 179.7(3) . . . .
C4 C5 N1 C1 -0.9(5) . . . .
C4 C5 N1 Re1 -176.6(3) . . . .
C4 C6 C7 C8 0.8(6) . . . .
C4 C6 C7 N4 -178.0(3) . . . .
C4 C6 N3 C13 176.9(4) . . . .
C5 C4 C6 C7 -0.7(5) . . . .
C5 C4 C6 N3 -177.8(4) . . . .
C5 C9 N2 C12 -179.5(3) . . . .
C5 C9 N2 Re1 -3.6(4) . . . .
C6 C4 C5 C9 -0.2(5) . . . .
C6 C4 C5 N1 178.3(3) . . . .
C6 C7 C8 C9 0.1(5) . . . .
C6 C7 C8 C10 -179.0(4) . . . .
C6 C7 N4 C13 1.2(4) . . . .
C6 C7 N4 C22 175.2(3) . . . .
C7 C6 N3 C13 -0.4(4) . . . .
C7 C8 C9 C5 -1.0(5) . . . .
C7 C8 C9 N2 -179.5(3) . . . .
C7 C8 C10 C11 179.6(4) . . . .
C8 C7 N4 C13 -177.4(4) . . . .
C8 C7 N4 C22 -3.4(7) . . . .
C8 C9 N2 C12 -0.9(5) . . . .
C8 C9 N2 Re1 174.9(3) . . . .
C8 C10 C11 C12 0.6(6) . . . .
C9 C5 N1 C1 177.7(3) . . . .
C9 C5 N1 Re1 2.0(4) . . . .
C9 C8 C10 C11 0.5(5) . . . .
C10 C8 C9 C5 178.1(3) . . . .
C10 C8 C9 N2 -0.4(5) . . . .
C10 C11 C12 N2 -2.0(6) . . . .
C11 C12 N2 C9 2.1(5) . . . .
C11 C12 N2 Re1 -173.4(3) . . . .
C13 C14 C15 C16 178.2(4) . . . .
C13 C14 C19 C18 179.3(3) . . . .
C13 C14 C19 O4 2.3(5) . . . .
C14 C13 N3 C6 -175.9(4) . . . .
C14 C13 N4 C7 175.7(3) . . . .
C14 C13 N4 C22 1.6(6) . . . .
C14 C15 C16 C17 3.2(6) . . . .
C14 C19 O4 C20 -102.1(4) . . . .
C15 C14 C19 C18 -1.1(6) . . . .
C15 C14 C19 O4 -178.1(3) . . . .
C15 C16 C17 C18 -2.6(6) . . . .
C16 C17 C18 C19 0.1(6) . . . .
C16 C17 C18 O5 -178.3(4) . . . .
C17 C18 C19 C14 1.8(6) . . . .
C17 C18 C19 O4 178.7(4) . . . .
C17 C18 O5 C21 -121.5(4) . . . .
C18 C19 O4 C20 81.0(4) . . . .
C19 C14 C15 C16 -1.3(6) . . . .
C19 C18 O5 C21 60.1(5) . . . .
C22 C23 C24 C25 -0.7(6) . . . .
C23 C22 C27 C26 2.2(6) . . . .
C23 C22 N4 C7 -97.0(5) . . . .
C23 C22 N4 C13 75.8(5) . . . .
C23 C24 C25 C26 2.2(6) . . . .
C23 C24 C25 C28 -176.9(4) . . . .
C24 C25 C26 C27 -1.6(6) . . . .
C24 C25 C28 C29 -50.0(5) . . . .
C24 C25 C28 C30 -170.0(4) . . . .
C24 C25 C28 C31 70.0(5) . . . .
C25 C26 C27 C22 -0.5(6) . . . .
C26 C25 C28 C29 130.9(4) . . . .
C26 C25 C28 C30 10.9(5) . . . .
C26 C25 C28 C31 -109.1(4) . . . .
C27 C22 C23 C24 -1.5(6) . . . .
C27 C22 N4 C7 82.9(5) . . . .
C27 C22 N4 C13 -104.3(5) . . . .
C28 C25 C26 C27 177.5(4) . . . .
N1 C1 C2 C3 -0.6(6) . . . .
N1 C5 C9 C8 -177.5(3) . . . .
N1 C5 C9 N2 1.1(5) . . . .
N3 C6 C7 C8 178.3(3) . . . .
N3 C6 C7 N4 -0.5(4) . . . .
N3 C13 C14 C15 -115.8(5) . . . .
N3 C13 C14 C19 63.8(5) . . . .
N3 C13 N4 C7 -1.6(4) . . . .
N3 C13 N4 C22 -175.7(3) . . . .
N4 C7 C8 C9 178.5(4) . . . .
N4 C7 C8 C10 -0.6(7) . . . .
N4 C13 C14 C15 67.3(5) . . . .
N4 C13 C14 C19 -113.1(4) . . . .
N4 C13 N3 C6 1.2(4) . . . .
N4 C22 C23 C24 178.4(4) . . . .
N4 C22 C27 C26 -177.7(4) . . . .
O5 C18 C19 C14 -179.9(3) . . . .
O5 C18 C19 O4 -2.9(6) . . . .
