#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:43:02 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709096.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_7709096
loop_
_publ_author_name
'Álvarez-García, Jonathan'
'García-Lago, Ramón'
'Alonso-Gómez, José Lorenzo'
'López, Carlos Silva'
'Cid, María Magdalena'
_publ_section_title
;
 Accessible triplet excited states in the photoisomerization of allenes
 with extended conjugation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1357
_journal_page_last               1363
_journal_paper_doi               10.1039/d1dt03688b
_journal_volume                  51
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C49 H56 Br N2 O5 Re, C2 H3 N'
_chemical_formula_sum            'C51 H59 Br N3 O5 Re'
_chemical_formula_weight         1060.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           24
_space_group_name_Hall           'I 2b 2c'
_space_group_name_H-M_alt        'I 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6986(9)
_cell_length_b                   24.7762(14)
_cell_length_c                   26.3491(16)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.18
_cell_volume                     10248.5(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.595
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1354 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.6838.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.868
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12762
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0406P)²+147.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10251
_reflns_number_total             12762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03688b2.cif
_cod_data_source_block           32079101_0m_a
_cod_depositor_comments          'Adding full bibliography for 7709096.cif.'
_cod_database_code               7709096
_shelx_shelxl_version_number     2018/3
_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   0.791
_shelx_estimated_absorpt_t_min   0.548
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.974(19)
 0.026(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C1-O1
 1.3 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3)
Uanis(O3) = Uanis(O2) = Uanis(O1)
5. Others
 Fixed Sof: N1(0.5) C11(0.5) H12A(0.5) H12B(0.5) H12C(0.5) N2(0.5) C21(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C104(H104), C107(H107), C109(H109), C110(H110)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C97(H97A,H97B,
 H97C), C111(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C)
6.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
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
Re1 Re 0.42978(3) 0.39362(2) 0.62383(2) 0.05246(17) Uani 1 1 d . . . . .
Br1 Br 0.26701(9) 0.40241(6) 0.63931(6) 0.0547(4) Uani 1 1 d . . . . .
O1 O 0.6144(9) 0.3757(5) 0.6005(6) 0.085(2) Uani 1 1 d D . . . .
O2 O 0.4530(9) 0.3117(5) 0.7101(5) 0.085(2) Uani 1 1 d . . . . .
O3 O 0.4842(9) 0.4832(5) 0.6967(6) 0.085(2) Uani 1 1 d . . . . .
O11 O 0.2351(8) -0.0840(4) 0.4480(8) 0.112(6) Uani 1 1 d . . . . .
H11 H 0.202821 -0.105534 0.463438 0.168 Uiso 1 1 calc R U . . .
O13 O 0.3708(8) 0.8875(4) 0.3824(6) 0.108(6) Uani 1 1 d . . . . .
H13 H 0.342230 0.895725 0.408211 0.162 Uiso 1 1 calc R U . . .
N11 N 0.3942(7) 0.3402(4) 0.5618(5) 0.052(3) Uani 1 1 d . . . . .
N12 N 0.4035(6) 0.4464(4) 0.5595(5) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.5579(8) 0.3820(5) 0.5955(7) 0.054(2) Uani 1 1 d D . . . .
C2 C 0.4440(8) 0.3417(5) 0.6777(7) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.4627(8) 0.4485(5) 0.6723(7) 0.054(2) Uani 1 1 d . . . . .
C31 C 0.3421(13) 0.2422(5) 0.4335(8) 0.082(7) Uani 1 1 d . . . . .
C32 C 0.3293(12) 0.2126(5) 0.3992(8) 0.077(6) Uani 1 1 d . . . . .
C33 C 0.3165(11) 0.1758(5) 0.3573(6) 0.066(5) Uani 1 1 d . . . . .
C34 C 0.2941(15) 0.2006(8) 0.3072(8) 0.097(8) Uani 1 1 d . . . . .
C35 C 0.2742(19) 0.1568(11) 0.2695(8) 0.128(12) Uani 1 1 d . . . . .
H35A H 0.323610 0.132943 0.265987 0.192 Uiso 1 1 calc R U . . .
H35B H 0.260786 0.173047 0.236564 0.192 Uiso 1 1 calc R U . . .
H35C H 0.225147 0.135882 0.281472 0.192 Uiso 1 1 calc R U . . .
C36 C 0.2110(15) 0.2363(7) 0.3130(9) 0.111(10) Uani 1 1 d . . . . .
H36A H 0.163556 0.213510 0.324159 0.166 Uiso 1 1 calc R U . . .
H36B H 0.196950 0.252799 0.280248 0.166 Uiso 1 1 calc R U . . .
H36C H 0.221122 0.264688 0.338183 0.166 Uiso 1 1 calc R U . . .
C37 C 0.3690(17) 0.2358(10) 0.2885(11) 0.162(17) Uani 1 1 d . . . . .
H37A H 0.381977 0.263403 0.314082 0.244 Uiso 1 1 calc R U . . .
H37B H 0.353374 0.253418 0.256547 0.244 Uiso 1 1 calc R U . . .
H37C H 0.419299 0.213090 0.283158 0.244 Uiso 1 1 calc R U . . .
C38 C 0.3302(10) 0.1241(4) 0.3659(5) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.3515(8) 0.0736(4) 0.3718(5) 0.035(2) Uani 1 1 d . . . . .
C40 C 0.4422(8) 0.0534(5) 0.3599(5) 0.047(3) Uani 1 1 d . . . . .
C41 C 0.4721(9) 0.0154(5) 0.4024(6) 0.051(4) Uani 1 1 d . . . . .
H41A H 0.476760 0.035690 0.434269 0.077 Uiso 1 1 calc R U . . .
H41B H 0.527864 0.000285 0.393605 0.077 Uiso 1 1 calc R U . . .
H41C H 0.430841 -0.013912 0.406611 0.077 Uiso 1 1 calc R U . . .
C42 C 0.5051(10) 0.1019(7) 0.3561(8) 0.082(6) Uani 1 1 d . . . . .
H42A H 0.488945 0.124779 0.327342 0.122 Uiso 1 1 calc R U . . .
H42B H 0.563107 0.088314 0.351023 0.122 Uiso 1 1 calc R U . . .
H42C H 0.502696 0.122986 0.387499 0.122 Uiso 1 1 calc R U . . .
C43 C 0.4389(10) 0.0222(7) 0.3101(6) 0.064(4) Uani 1 1 d . . . . .
H43A H 0.396055 -0.006426 0.312617 0.096 Uiso 1 1 calc R U . . .
H43B H 0.494799 0.006189 0.303287 0.096 Uiso 1 1 calc R U . . .
H43C H 0.423702 0.046850 0.282485 0.096 Uiso 1 1 calc R U . . .
C44 C 0.2899(8) 0.0345(4) 0.3881(5) 0.045(3) Uani 1 1 d . . . . .
C45 C 0.2437(9) 0.0004(4) 0.4043(6) 0.055(4) Uani 1 1 d . . . . .
C46 C 0.1848(10) -0.0419(6) 0.4248(10) 0.088(8) Uani 1 1 d . . . . .
C47 C 0.1328(13) -0.0678(7) 0.3820(12) 0.140(13) Uani 1 1 d . . . . .
H47A H 0.095901 -0.040556 0.366387 0.209 Uiso 1 1 calc R U . . .
H47B H 0.097714 -0.097010 0.395879 0.209 Uiso 1 1 calc R U . . .
H47C H 0.171535 -0.082506 0.356275 0.209 Uiso 1 1 calc R U . . .
C48 C 0.1270(10) -0.0176(8) 0.4660(11) 0.117(11) Uani 1 1 d . . . . .
H48A H 0.161976 0.001505 0.491029 0.176 Uiso 1 1 calc R U . . .
H48B H 0.095402 -0.046647 0.482933 0.176 Uiso 1 1 calc R U . . .
H48C H 0.086751 0.007655 0.450450 0.176 Uiso 1 1 calc R U . . .
C81 C 0.3275(9) 0.5432(5) 0.4382(5) 0.042(3) Uani 1 1 d . . . . .
C82 C 0.3067(9) 0.5751(4) 0.4060(5) 0.043(3) Uani 1 1 d . . . . .
C83 C 0.2816(8) 0.6129(5) 0.3665(5) 0.042(3) Uani 1 1 d . . . . .
C84 C 0.2674(10) 0.5949(4) 0.3113(5) 0.049(3) Uani 1 1 d . . . . .
C85 C 0.2533(18) 0.6449(6) 0.2770(6) 0.094(8) Uani 1 1 d . . . . .
H85A H 0.200711 0.663278 0.287066 0.141 Uiso 1 1 calc R U . . .
H85B H 0.248819 0.633370 0.241498 0.141 Uiso 1 1 calc R U . . .
H85C H 0.301577 0.669696 0.280666 0.141 Uiso 1 1 calc R U . . .
C86 C 0.3451(12) 0.5630(7) 0.2936(7) 0.074(5) Uani 1 1 d . . . . .
H86A H 0.394910 0.586830 0.292653 0.111 Uiso 1 1 calc R U . . .
H86B H 0.334538 0.548427 0.259622 0.111 Uiso 1 1 calc R U . . .
H86C H 0.355859 0.533215 0.317267 0.111 Uiso 1 1 calc R U . . .
C87 C 0.1888(11) 0.5592(6) 0.3105(7) 0.062(4) Uani 1 1 d . . . . .
H87A H 0.198206 0.527648 0.332227 0.093 Uiso 1 1 calc R U . . .
H87B H 0.177618 0.547245 0.275669 0.093 Uiso 1 1 calc R U . . .
H87C H 0.139685 0.579639 0.323106 0.093 Uiso 1 1 calc R U . . .
C88 C 0.2682(8) 0.6638(4) 0.3815(5) 0.041(3) Uani 1 1 d . . . . .
C89 C 0.2497(9) 0.7149(5) 0.3930(5) 0.043(3) Uani 1 1 d . . . . .
C90 C 0.1583(9) 0.7325(5) 0.4043(5) 0.046(3) Uani 1 1 d . . . . .
C91 C 0.1298(10) 0.7676(5) 0.3601(6) 0.055(4) Uani 1 1 d . . . . .
H91A H 0.173123 0.795154 0.353355 0.082 Uiso 1 1 calc R U . . .
H91B H 0.075742 0.785161 0.368665 0.082 Uiso 1 1 calc R U . . .
H91C H 0.122148 0.745111 0.329855 0.082 Uiso 1 1 calc R U . . .
C92 C 0.1566(11) 0.7645(7) 0.4538(6) 0.063(4) Uani 1 1 d . . . . .
H92A H 0.169105 0.740381 0.482307 0.095 Uiso 1 1 calc R U . . .
H92B H 0.100141 0.780618 0.458449 0.095 Uiso 1 1 calc R U . . .
H92C H 0.199621 0.793202 0.452450 0.095 Uiso 1 1 calc R U . . .
C93 C 0.0987(10) 0.6840(5) 0.4107(7) 0.061(4) Uani 1 1 d . . . . .
H93A H 0.095826 0.663752 0.378765 0.091 Uiso 1 1 calc R U . . .
H93B H 0.041587 0.696680 0.419824 0.091 Uiso 1 1 calc R U . . .
H93C H 0.120476 0.660409 0.437614 0.091 Uiso 1 1 calc R U . . .
C94 C 0.3159(9) 0.7560(5) 0.3932(5) 0.043(3) Uani 1 1 d . . . . .
C95 C 0.3624(9) 0.7926(4) 0.3927(5) 0.045(3) Uani 1 1 d . . . . .
C96 C 0.4207(9) 0.8408(4) 0.3929(6) 0.052(4) Uani 1 1 d . . . . .
C97 C 0.4821(14) 0.8373(9) 0.3489(7) 0.092(7) Uani 1 1 d . . . . .
H97A H 0.450100 0.836754 0.316976 0.138 Uiso 1 1 calc R U . . .
H97B H 0.515856 0.804166 0.351833 0.138 Uiso 1 1 calc R U . . .
H97C H 0.520074 0.868650 0.349398 0.138 Uiso 1 1 calc R U . . .
C101 C 0.3961(10) 0.2855(5) 0.5643(8) 0.068(5) Uani 1 1 d . . . . .
H101 H 0.409814 0.269105 0.595843 0.082 Uiso 1 1 calc R U . . .
C102 C 0.3793(10) 0.2532(5) 0.5241(8) 0.071(6) Uani 1 1 d . . . . .
H102 H 0.381145 0.215047 0.527655 0.085 Uiso 1 1 calc R U . . .
C103 C 0.3596(10) 0.2758(5) 0.4784(7) 0.063(5) Uani 1 1 d . . . . .
C104 C 0.3565(9) 0.3322(5) 0.4740(7) 0.056(4) Uani 1 1 d . . . . .
H104 H 0.342853 0.348941 0.442623 0.067 Uiso 1 1 calc R U . . .
C105 C 0.3738(9) 0.3631(5) 0.5171(7) 0.054(4) Uani 1 1 d . . . . .
C106 C 0.3764(8) 0.4229(4) 0.5161(6) 0.042(3) Uani 1 1 d . . . . .
C107 C 0.3495(9) 0.4538(5) 0.4755(6) 0.046(3) Uani 1 1 d . . . . .
H107 H 0.329093 0.436629 0.445706 0.055 Uiso 1 1 calc R U . . .
C108 C 0.3520(8) 0.5098(4) 0.4778(5) 0.038(3) Uani 1 1 d . . . . .
C109 C 0.3807(8) 0.5333(4) 0.5230(5) 0.039(3) Uani 1 1 d . . . . .
H109 H 0.382752 0.571438 0.526399 0.047 Uiso 1 1 calc R U . . .
C110 C 0.4061(8) 0.5002(5) 0.5631(6) 0.044(3) Uani 1 1 d . . . . .
H110 H 0.425704 0.516328 0.593625 0.053 Uiso 1 1 calc R U . . .
C111 C 0.4631(10) 0.8472(6) 0.4436(6) 0.060(4) Uani 1 1 d . . . . .
H11A H 0.494940 0.881269 0.444217 0.090 Uiso 1 1 calc R U . . .
H11B H 0.502334 0.817072 0.449273 0.090 Uiso 1 1 calc R U . . .
H11C H 0.419795 0.847628 0.470367 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5721(16) 0.3854(10) 0.4970(10) 0.063(6) Uani 0.5 1 d . . P . .
C11 C 0.6437(17) 0.3842(9) 0.4999(10) 0.041(5) Uani 0.5 1 d . . P . .
C12 C 0.750000 0.3819(8) 0.500000 0.066(6) Uani 1 2 d S T P . .
H12A H 0.772194 0.408461 0.524182 0.099 Uiso 0.5 1 calc R U P A -1
H12B H 0.771377 0.390176 0.465933 0.099 Uiso 0.5 1 calc R U P A -1
H12C H 0.768817 0.345704 0.509953 0.099 Uiso 0.5 1 calc R U P A -1
N2 N 0.726(2) 0.5764(12) 0.3061(11) 0.081(9) Uani 0.5 1 d . . P . .
C21 C 0.761(2) 0.5465(13) 0.2811(14) 0.062(8) Uani 0.5 1 d . . P . .
C22 C 0.806(2) 0.500000 0.250000 0.145(18) Uani 1 2 d S T P . .
H22A H 0.794180 0.504611 0.213760 0.217 Uiso 0.5 1 calc R U P B -1
H22B H 0.784599 0.464892 0.261314 0.217 Uiso 0.5 1 calc R U P B -1
H22C H 0.867830 0.501700 0.255664 0.217 Uiso 0.5 1 calc R U P B -1
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
_geom_angle_publ_flag
N11 Re1 Br1 85.2(3) . . ?
N11 Re1 N12 74.4(4) . . ?
N12 Re1 Br1 83.4(3) . . ?
C1 Re1 Br1 168.4(4) . . ?
C1 Re1 N11 84.2(5) . . ?
C1 Re1 N12 89.3(4) . . ?
C2 Re1 Br1 93.1(4) . . ?
C2 Re1 N11 100.2(6) . . ?
C2 Re1 N12 173.8(5) . . ?
C2 Re1 C1 93.3(5) . . ?
C2 Re1 C3 87.3(6) . . ?
C3 Re1 Br1 95.8(4) . . ?
C3 Re1 N11 172.4(5) . . ?
C3 Re1 N12 98.2(5) . . ?
C3 Re1 C1 94.2(6) . . ?
C46 O11 H11 109.5 . . ?
C96 O13 H13 109.5 . . ?
C101 N11 Re1 124.4(14) . . ?
C105 N11 Re1 117.6(9) . . ?
C105 N11 C101 117.9(15) . . ?
C106 N12 Re1 117.4(8) . . ?
C110 N12 Re1 122.5(10) . . ?
C110 N12 C106 119.9(12) . . ?
O1 C1 Re1 151.4(19) . . ?
O2 C2 Re1 178.7(14) . . ?
O3 C3 Re1 173.6(14) . . ?
C32 C31 C103 176(2) . . ?
C31 C32 C33 178(2) . . ?
C32 C33 C34 116.5(14) . . ?
C38 C33 C32 117.3(16) . . ?
C38 C33 C34 126.1(16) . . ?
C33 C34 C35 109.5(15) . . ?
C33 C34 C36 109.7(15) . . ?
C33 C34 C37 109(2) . . ?
C35 C34 C36 107(2) . . ?
C35 C34 C37 111(2) . . ?
C37 C34 C36 110.0(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 173.8(16) . . ?
C38 C39 C40 121.7(12) . . ?
C38 C39 C44 120.7(12) . . ?
C44 C39 C40 117.6(9) . . ?
C39 C40 C42 110.3(11) . . ?
C41 C40 C39 109.5(11) . . ?
C41 C40 C42 109.0(11) . . ?
C43 C40 C39 107.9(11) . . ?
C43 C40 C41 109.2(11) . . ?
C43 C40 C42 110.9(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C39 174.6(13) . . ?
C44 C45 C46 179.2(18) . . ?
O11 C46 C45 108.7(12) . . ?
O11 C46 C47 107.5(15) . . ?
O11 C46 C48 107.7(18) . . ?
C45 C46 C47 110.9(19) . . ?
C45 C46 C48 110.3(14) . . ?
C47 C46 C48 111.7(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C82 C81 C108 175.5(13) . . ?
C81 C82 C83 179.0(13) . . ?
C82 C83 C84 121.9(10) . . ?
C88 C83 C82 116.0(11) . . ?
C88 C83 C84 122.0(12) . . ?
C83 C84 C85 109.9(10) . . ?
C86 C84 C83 108.8(13) . . ?
C86 C84 C85 110.5(15) . . ?
C87 C84 C83 107.4(12) . . ?
C87 C84 C85 110.0(15) . . ?
C87 C84 C86 110.1(11) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C83 174.9(15) . . ?
C88 C89 C90 121.2(12) . . ?
C88 C89 C94 120.6(12) . . ?
C94 C89 C90 118.1(10) . . ?
C89 C90 C92 109.2(12) . . ?
C89 C90 C93 111.8(11) . . ?
C91 C90 C89 107.0(11) . . ?
C91 C90 C92 110.6(12) . . ?
C91 C90 C93 110.7(13) . . ?
C92 C90 C93 107.6(12) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C89 173.3(15) . . ?
C94 C95 C96 178.4(16) . . ?
O13 C96 C95 108.1(11) . . ?
O13 C96 C97 104.3(14) . . ?
O13 C96 C111 109.3(13) . . ?
C95 C96 C97 109.9(12) . . ?
C111 C96 C95 111.0(11) . . ?
C111 C96 C97 113.9(14) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N11 C101 H101 118.4 . . ?
C102 C101 N11 123.3(19) . . ?
C102 C101 H101 118.4 . . ?
C101 C102 H102 120.3 . . ?
C101 C102 C103 119.5(13) . . ?
C103 C102 H102 120.3 . . ?
C102 C103 C31 121.3(13) . . ?
C102 C103 C104 119.3(16) . . ?
C104 C103 C31 119.4(17) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 C103 118.3(17) . . ?
C105 C104 H104 120.9 . . ?
N11 C105 C104 121.8(12) . . ?
N11 C105 C106 115.4(15) . . ?
C104 C105 C106 122.7(16) . . ?
N12 C106 C105 115.1(15) . . ?
N12 C106 C107 120.8(11) . . ?
C107 C106 C105 124.0(15) . . ?
C106 C107 H107 119.6 . . ?
C106 C107 C108 120.8(14) . . ?
C108 C107 H107 119.6 . . ?
C81 C108 C107 123.7(13) . . ?
C81 C108 C109 118.8(10) . . ?
C107 C108 C109 117.5(12) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 C108 119.4(11) . . ?
C110 C109 H109 120.3 . . ?
N12 C110 C109 121.6(13) . . ?
N12 C110 H110 119.2 . . ?
C109 C110 H110 119.2 . . ?
C96 C111 H11A 109.5 . . ?
C96 C111 H11B 109.5 . . ?
C96 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N1 C11 C12 176(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 C22 174(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 Br1 2.5967(14) . ?
Re1 N11 2.175(13) . ?
Re1 N12 2.181(11) . ?
Re1 C1 2.164(14) . ?
Re1 C2 1.928(14) . ?
Re1 C3 1.935(17) . ?
O1 C1 0.911(14) . ?
O2 C2 1.141(18) . ?
O3 C3 1.126(19) . ?
O11 H11 0.8400 . ?
O11 C46 1.446(16) . ?
O13 H13 0.8400 . ?
O13 C96 1.424(16) . ?
N11 C101 1.357(16) . ?
N11 C105 1.35(2) . ?
N12 C106 1.350(18) . ?
N12 C110 1.339(14) . ?
C31 C32 1.18(3) . ?
C31 C103 1.47(3) . ?
C32 C33 1.45(2) . ?
C33 C34 1.50(3) . ?
C33 C38 1.317(16) . ?
C34 C35 1.50(4) . ?
C34 C36 1.58(2) . ?
C34 C37 1.55(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.304(14) . ?
C39 C40 1.543(18) . ?
C39 C44 1.435(17) . ?
C40 C41 1.536(18) . ?
C40 C42 1.56(2) . ?
C40 C43 1.522(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.194(19) . ?
C45 C46 1.50(2) . ?
C46 C47 1.53(3) . ?
C46 C48 1.54(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C81 C82 1.20(2) . ?
C81 C108 1.387(19) . ?
C82 C83 1.456(18) . ?
C83 C84 1.538(18) . ?
C83 C88 1.337(16) . ?
C84 C85 1.55(2) . ?
C84 C86 1.53(2) . ?
C84 C87 1.52(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.335(15) . ?
C89 C90 1.53(2) . ?
C89 C94 1.455(18) . ?
C90 C91 1.520(19) . ?
C90 C92 1.529(19) . ?
C90 C93 1.534(18) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.164(17) . ?
C95 C96 1.503(16) . ?
C96 C97 1.51(2) . ?
C96 C111 1.501(19) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C102 1.36(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.36(3) . ?
C103 C104 1.404(16) . ?
C104 H104 0.9500 . ?
C104 C105 1.39(2) . ?
C105 C106 1.482(14) . ?
C106 C107 1.38(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.388(16) . ?
C108 C109 1.400(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.393(19) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
N1 C11 1.13(3) . ?
C11 C12 1.67(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C21 1.13(4) . ?
C21 C22 1.58(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
Re1 N11 C101 C102 -175.3(11) . . . . ?
Re1 N11 C105 C104 175.1(10) . . . . ?
Re1 N11 C105 C106 -1.4(16) . . . . ?
Re1 N12 C106 C105 -4.1(15) . . . . ?
Re1 N12 C106 C107 172.9(9) . . . . ?
Re1 N12 C110 C109 -173.3(9) . . . . ?
N11 C101 C102 C103 0(2) . . . . ?
N11 C105 C106 N12 3.6(19) . . . . ?
N11 C105 C106 C107 -173.3(11) . . . . ?
N12 C106 C107 C108 1.8(19) . . . . ?
C31 C103 C104 C105 -179.7(14) . . . . ?
C32 C33 C34 C35 -174.1(18) . . . . ?
C32 C33 C34 C36 -57(3) . . . . ?
C32 C33 C34 C37 64(2) . . . . ?
C38 C33 C34 C35 10(3) . . . . ?
C38 C33 C34 C36 127(2) . . . . ?
C38 C33 C34 C37 -112(2) . . . . ?
C38 C39 C40 C41 135.9(13) . . . . ?
C38 C39 C40 C42 16.0(18) . . . . ?
C38 C39 C40 C43 -105.3(15) . . . . ?
C44 C39 C40 C41 -45.9(15) . . . . ?
C44 C39 C40 C42 -165.9(13) . . . . ?
C44 C39 C40 C43 72.8(15) . . . . ?
C81 C108 C109 C110 -179.5(12) . . . . ?
C82 C83 C84 C85 -172.4(15) . . . . ?
C82 C83 C84 C86 -51.3(16) . . . . ?
C82 C83 C84 C87 68.0(16) . . . . ?
C88 C83 C84 C85 10(2) . . . . ?
C88 C83 C84 C86 131.5(13) . . . . ?
C88 C83 C84 C87 -109.2(13) . . . . ?
C88 C89 C90 C91 -110.1(14) . . . . ?
C88 C89 C90 C92 130.2(14) . . . . ?
C88 C89 C90 C93 11.2(18) . . . . ?
C94 C89 C90 C91 67.3(14) . . . . ?
C94 C89 C90 C92 -52.4(16) . . . . ?
C94 C89 C90 C93 -171.4(12) . . . . ?
C101 N11 C105 C104 -1(2) . . . . ?
C101 N11 C105 C106 -177.6(12) . . . . ?
C101 C102 C103 C31 179.2(15) . . . . ?
C101 C102 C103 C104 -1(2) . . . . ?
C102 C103 C104 C105 0(2) . . . . ?
C103 C104 C105 N11 1(2) . . . . ?
C103 C104 C105 C106 177.0(14) . . . . ?
C104 C105 C106 N12 -172.8(11) . . . . ?
C104 C105 C106 C107 10(2) . . . . ?
C105 N11 C101 C102 1(2) . . . . ?
C105 C106 C107 C108 178.5(13) . . . . ?
C106 N12 C110 C109 0.5(18) . . . . ?
C106 C107 C108 C81 178.8(12) . . . . ?
C106 C107 C108 C109 -1.5(19) . . . . ?
C107 C108 C109 C110 0.7(18) . . . . ?
C108 C109 C110 N12 -0.3(19) . . . . ?
C110 N12 C106 C105 -178.3(11) . . . . ?
C110 N12 C106 C107 -1.3(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(19)
2 0.026(19)
