# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cisreco3brdipp2
_database_code_depnum_ccdc_archive 'CCDC 1990087'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H74 Br N2 O3 Re'
_chemical_formula_sum            'C65 H74 Br N2 O3 Re'
_chemical_formula_weight         1197.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7090(10)
_cell_length_b                   10.9734(5)
_cell_length_c                   25.4961(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.4410(10)
_cell_angle_gamma                90
_cell_volume                     5767.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7678
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.22

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    2.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34209
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10580
_reflns_number_gt                8305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.8474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10580
_refine_ls_number_parameters     660
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.73703(2) 0.70392(2) 0.72728(2) 0.02170(6) Uani 1 1 d D . . . .
C1 C 0.73398(16) 0.6228(3) 0.65369(14) 0.0160(8) Uani 1 1 d . . . . .
C2 C 0.75117(15) 0.5463(3) 0.77194(13) 0.0159(8) Uani 1 1 d . . . . .
C3 C 0.74574(17) 0.7944(3) 0.79633(16) 0.0225(8) Uani 1 1 d . . . . .
C4 C 0.7169(2) 0.8613(4) 0.69144(15) 0.0326(10) Uani 1 1 d . . . . .
BrA Br 0.85508(5) 0.72966(10) 0.72023(4) 0.0321(3) Uani 0.5255(17) 1 d . . P A
1
O3A O 0.5828(4) 0.6622(8) 0.7337(3) 0.0531(16) Uani 0.5255(17) 1 d D . P A 1
C5A C 0.6443(5) 0.6791(18) 0.7314(7) 0.0531(16) Uani 0.5255(17) 1 d D . P A 1
BrB Br 0.61921(5) 0.67544(11) 0.73062(4) 0.0328(4) Uani 0.4745(17) 1 d . . P A
2
O3B O 0.8926(4) 0.7240(8) 0.7214(3) 0.0531(16) Uani 0.4745(17) 1 d D . P A 2
C5B C 0.8307(5) 0.7233(19) 0.7232(8) 0.0531(16) Uani 0.4745(17) 1 d D . P A 2
C6 C 0.72930(16) 0.5647(3) 0.55620(12) 0.0137(7) Uani 1 1 d . . . . .
N1 N 0.73411(13) 0.5915(2) 0.61031(10) 0.0131(6) Uani 1 1 d . . . . .
N2 N 0.75623(13) 0.4706(3) 0.80350(10) 0.0135(6) Uani 1 1 d . . . . .
O1 O 0.75251(13) 0.8455(3) 0.83241(11) 0.0351(7) Uani 1 1 d . . . . .
O2 O 0.70320(18) 0.9500(3) 0.67215(11) 0.0559(10) Uani 1 1 d . . . . .
C7 C 0.78311(16) 0.5894(3) 0.52815(13) 0.0145(7) Uani 1 1 d . . . . .
C8 C 0.77570(17) 0.5649(3) 0.47438(13) 0.0175(8) Uani 1 1 d . . . . .
H8 H 0.8110 0.5797 0.4540 0.021 Uiso 1 1 calc R U . . .
C9 C 0.71809(16) 0.5193(3) 0.44984(13) 0.0176(8) Uani 1 1 d . . . . .
H9 H 0.7141 0.5048 0.4129 0.021 Uiso 1 1 calc R U . . .
C10 C 0.66629(17) 0.4947(3) 0.47892(13) 0.0176(8) Uani 1 1 d . . . . .
H10 H 0.6272 0.4629 0.4618 0.021 Uiso 1 1 calc R U . . .
C11 C 0.67105(16) 0.5163(3) 0.53321(13) 0.0158(8) Uani 1 1 d . . . . .
C12 C 0.61746(16) 0.4858(3) 0.56666(12) 0.0143(7) Uani 1 1 d . . . . .
C13 C 0.57178(17) 0.5749(3) 0.57655(13) 0.0183(8) Uani 1 1 d . . . . .
C14 C 0.52666(17) 0.5472(3) 0.61231(14) 0.0220(8) Uani 1 1 d . . . . .
H14 H 0.4956 0.6068 0.6199 0.026 Uiso 1 1 calc R U . . .
C15 C 0.52643(17) 0.4354(3) 0.63670(14) 0.0239(9) Uani 1 1 d . . . . .
H15 H 0.4967 0.4193 0.6621 0.029 Uiso 1 1 calc R U . . .
C16 C 0.56962(17) 0.3466(3) 0.62406(14) 0.0208(8) Uani 1 1 d . . . . .
H16 H 0.5677 0.2682 0.6396 0.025 Uiso 1 1 calc R U . . .
C17 C 0.61576(16) 0.3691(3) 0.58926(13) 0.0161(8) Uani 1 1 d . . . . .
C18 C 0.66334(17) 0.2698(3) 0.57679(14) 0.0220(9) Uani 1 1 d . . . . .
H18 H 0.6774 0.2875 0.5411 0.026 Uiso 1 1 calc R U . . .
C19 C 0.72404(18) 0.2713(3) 0.61597(16) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.7537 0.2066 0.6070 0.042 Uiso 1 1 calc R U . . .
H19B H 0.7457 0.3504 0.6144 0.042 Uiso 1 1 calc R U . . .
H19C H 0.7116 0.2578 0.6517 0.042 Uiso 1 1 calc R U . . .
C20 C 0.63311(19) 0.1428(3) 0.57482(16) 0.0331(10) Uani 1 1 d . . . . .
H20A H 0.6657 0.0827 0.5667 0.050 Uiso 1 1 calc R U . . .
H20B H 0.6177 0.1237 0.6090 0.050 Uiso 1 1 calc R U . . .
H20C H 0.5965 0.1406 0.5475 0.050 Uiso 1 1 calc R U . . .
C21 C 0.56946(17) 0.6987(3) 0.54948(14) 0.0199(8) Uani 1 1 d . . . . .
H21 H 0.5957 0.6933 0.5186 0.024 Uiso 1 1 calc R U . B 1
C22A C 0.5990(4) 0.7982(7) 0.5862(3) 0.0298(13) Uani 0.653(10) 1 d D . P C 1
H22A H 0.5968 0.8765 0.5677 0.045 Uiso 0.653(10) 1 calc R U P C 1
H22B H 0.5748 0.8036 0.6174 0.045 Uiso 0.653(10) 1 calc R U P C 1
H22C H 0.6445 0.7782 0.5972 0.045 Uiso 0.653(10) 1 calc R U P C 1
C23A C 0.4992(3) 0.7344(6) 0.5287(3) 0.0298(13) Uani 0.653(10) 1 d D . P C 1
H23A H 0.4995 0.8143 0.5115 0.045 Uiso 0.653(10) 1 calc R U P C 1
H23B H 0.4816 0.6733 0.5032 0.045 Uiso 0.653(10) 1 calc R U P C 1
H23C H 0.4722 0.7381 0.5582 0.045 Uiso 0.653(10) 1 calc R U P C 1
C22B C 0.5716(7) 0.8016(14) 0.5860(6) 0.0298(13) Uani 0.347(10) 1 d D . P C 2
H22D H 0.6089 0.7926 0.6123 0.045 Uiso 0.347(10) 1 calc R U P C 2
H22E H 0.5757 0.8776 0.5664 0.045 Uiso 0.347(10) 1 calc R U P C 2
H22F H 0.5316 0.8035 0.6036 0.045 Uiso 0.347(10) 1 calc R U P C 2
C23B C 0.5149(7) 0.7000(12) 0.5069(6) 0.0298(13) Uani 0.347(10) 1 d D . P C 2
H23D H 0.5176 0.6278 0.4846 0.045 Uiso 0.347(10) 1 calc R U P C 2
H23E H 0.4735 0.6995 0.5226 0.045 Uiso 0.347(10) 1 calc R U P C 2
H23F H 0.5177 0.7736 0.4854 0.045 Uiso 0.347(10) 1 calc R U P C 2
C24 C 0.84600(16) 0.6349(3) 0.55454(12) 0.0156(8) Uani 1 1 d . . . . .
C25 C 0.89581(17) 0.5507(3) 0.56957(13) 0.0191(8) Uani 1 1 d . . . . .
C26 C 0.95555(18) 0.5962(4) 0.59123(14) 0.0263(9) Uani 1 1 d . . . . .
H26 H 0.9899 0.5411 0.6014 0.032 Uiso 1 1 calc R U . . .
C27 C 0.96547(18) 0.7189(4) 0.59809(15) 0.0274(9) Uani 1 1 d . . . . .
H27 H 1.0067 0.7478 0.6123 0.033 Uiso 1 1 calc R U . . .
C28 C 0.91640(18) 0.8003(4) 0.58459(14) 0.0261(9) Uani 1 1 d . . . . .
H28 H 0.9237 0.8849 0.5905 0.031 Uiso 1 1 calc R U . . .
C29 C 0.85609(17) 0.7608(3) 0.56237(13) 0.0187(8) Uani 1 1 d . . . . .
C30 C 0.80293(18) 0.8534(3) 0.54741(16) 0.0278(9) Uani 1 1 d . . . . .
H30 H 0.7603 0.8138 0.5520 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8029(2) 0.8895(4) 0.49015(18) 0.0506(13) Uani 1 1 d . . . . .
H31A H 0.7683 0.9491 0.4812 0.076 Uiso 1 1 calc R U . . .
H31B H 0.8449 0.9255 0.4843 0.076 Uiso 1 1 calc R U . . .
H31C H 0.7953 0.8172 0.4679 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8086(2) 0.9667(4) 0.5823(2) 0.0641(16) Uani 1 1 d . . . . .
H32A H 0.8086 0.9426 0.6193 0.096 Uiso 1 1 calc R U . . .
H32B H 0.8491 1.0095 0.5772 0.096 Uiso 1 1 calc R U . . .
H32C H 0.7717 1.0209 0.5727 0.096 Uiso 1 1 calc R U . . .
C33 C 0.88643(18) 0.4148(3) 0.56431(14) 0.0237(9) Uani 1 1 d . . . . .
H33 H 0.8403 0.3996 0.5506 0.028 Uiso 1 1 calc R U . . .
C34 C 0.9299(2) 0.3613(4) 0.52486(16) 0.0351(10) Uani 1 1 d . . . . .
H34A H 0.9229 0.2731 0.5222 0.053 Uiso 1 1 calc R U . . .
H34B H 0.9192 0.3989 0.4903 0.053 Uiso 1 1 calc R U . . .
H34C H 0.9754 0.3776 0.5369 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8986(2) 0.3516(4) 0.61792(16) 0.0341(10) Uani 1 1 d . . . . .
H35A H 0.8922 0.2635 0.6134 0.051 Uiso 1 1 calc R U . . .
H35B H 0.9432 0.3675 0.6328 0.051 Uiso 1 1 calc R U . . .
H35C H 0.8682 0.3831 0.6418 0.051 Uiso 1 1 calc R U . . .
C36 C 0.76512(16) 0.3992(3) 0.84923(12) 0.0138(7) Uani 1 1 d . . . . .
C37 C 0.82846(16) 0.3652(3) 0.86715(13) 0.0143(7) Uani 1 1 d . . . . .
C38 C 0.83716(17) 0.3040(3) 0.91525(13) 0.0187(8) Uani 1 1 d . . . . .
H38 H 0.8796 0.2817 0.9293 0.022 Uiso 1 1 calc R U . . .
C39 C 0.78465(17) 0.2751(3) 0.94267(13) 0.0183(8) Uani 1 1 d . . . . .
H39 H 0.7916 0.2347 0.9757 0.022 Uiso 1 1 calc R U . . .
C40 C 0.72223(17) 0.3045(3) 0.92255(13) 0.0169(8) Uani 1 1 d . . . . .
H40 H 0.6867 0.2818 0.9414 0.020 Uiso 1 1 calc R U . . .
C41 C 0.71083(16) 0.3670(3) 0.87490(12) 0.0141(7) Uani 1 1 d . . . . .
C42 C 0.64272(16) 0.3878(3) 0.85093(12) 0.0152(7) Uani 1 1 d . . . . .
C43 C 0.61348(17) 0.2948(3) 0.81875(13) 0.0199(8) Uani 1 1 d . . . . .
C44 C 0.54916(18) 0.3107(3) 0.79825(15) 0.0254(9) Uani 1 1 d . . . . .
H44 H 0.5285 0.2492 0.7764 0.031 Uiso 1 1 calc R U . . .
C45 C 0.51507(18) 0.4137(4) 0.80909(15) 0.0293(10) Uani 1 1 d . . . . .
H45 H 0.4712 0.4225 0.7950 0.035 Uiso 1 1 calc R U . . .
C46 C 0.54433(18) 0.5042(3) 0.84028(15) 0.0261(9) Uani 1 1 d . . . . .
H46 H 0.5203 0.5752 0.8473 0.031 Uiso 1 1 calc R U . . .
C47 C 0.60842(17) 0.4937(3) 0.86178(13) 0.0192(8) Uani 1 1 d . . . . .
C48 C 0.63954(18) 0.5922(3) 0.89769(14) 0.0236(9) Uani 1 1 d . . . . .
H48 H 0.6874 0.5902 0.8949 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6151(2) 0.7206(3) 0.88263(16) 0.0320(10) Uani 1 1 d . . . . .
H49A H 0.6368 0.7801 0.9070 0.048 Uiso 1 1 calc R U . . .
H49B H 0.6249 0.7392 0.8466 0.048 Uiso 1 1 calc R U . . .
H49C H 0.5682 0.7246 0.8846 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6281(2) 0.5646(4) 0.95466(15) 0.0386(11) Uani 1 1 d . . . . .
H50A H 0.6483 0.6283 0.9777 0.058 Uiso 1 1 calc R U . . .
H50B H 0.5814 0.5623 0.9581 0.058 Uiso 1 1 calc R U . . .
H50C H 0.6474 0.4855 0.9649 0.058 Uiso 1 1 calc R U . . .
C51 C 0.65083(18) 0.1836(3) 0.80383(15) 0.0240(9) Uani 1 1 d . . . . .
H51 H 0.6923 0.1815 0.8274 0.029 Uiso 1 1 calc R U . . .
C52 C 0.61523(18) 0.0631(3) 0.81161(16) 0.0311(10) Uani 1 1 d . . . . .
H52A H 0.6419 -0.0051 0.8013 0.047 Uiso 1 1 calc R U . . .
H52B H 0.6075 0.0544 0.8487 0.047 Uiso 1 1 calc R U . . .
H52C H 0.5737 0.0631 0.7898 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6687(2) 0.1949(4) 0.74741(16) 0.0421(11) Uani 1 1 d . . . . .
H53A H 0.6928 0.1223 0.7383 0.063 Uiso 1 1 calc R U . . .
H53B H 0.6291 0.2021 0.7234 0.063 Uiso 1 1 calc R U . . .
H53C H 0.6956 0.2674 0.7443 0.063 Uiso 1 1 calc R U . . .
C54 C 0.88485(16) 0.3872(3) 0.83537(13) 0.0168(8) Uani 1 1 d . . . . .
C55 C 0.89807(16) 0.2998(3) 0.79745(13) 0.0201(8) Uani 1 1 d . . . . .
C56 C 0.95261(18) 0.3165(4) 0.77005(15) 0.0285(9) Uani 1 1 d . . . . .
H56 H 0.9627 0.2584 0.7444 0.034 Uiso 1 1 calc R U . . .
C57 C 0.99201(19) 0.4169(4) 0.77996(16) 0.0327(10) Uani 1 1 d . . . . .
H57 H 1.0294 0.4266 0.7614 0.039 Uiso 1 1 calc R U . . .
C58 C 0.97801(17) 0.5027(4) 0.81609(16) 0.0283(9) Uani 1 1 d . . . . .
H58 H 1.0052 0.5721 0.8217 0.034 Uiso 1 1 calc R U . . .
C59 C 0.92436(17) 0.4894(3) 0.84484(14) 0.0210(8) Uani 1 1 d . . . . .
C60 C 0.91137(18) 0.5835(3) 0.88687(15) 0.0252(9) Uani 1 1 d . . . . .
H60 H 0.8673 0.5670 0.8983 0.030 Uiso 1 1 calc R U . . .
C61 C 0.9121(2) 0.7148(3) 0.86641(18) 0.0370(11) Uani 1 1 d . . . . .
H61A H 0.9036 0.7711 0.8948 0.055 Uiso 1 1 calc R U . . .
H61B H 0.9547 0.7328 0.8545 0.055 Uiso 1 1 calc R U . . .
H61C H 0.8786 0.7245 0.8369 0.055 Uiso 1 1 calc R U . . .
C62 C 0.9612(2) 0.5677(4) 0.93524(16) 0.0365(11) Uani 1 1 d . . . . .
H62A H 0.9528 0.6281 0.9621 0.055 Uiso 1 1 calc R U . . .
H62B H 0.9575 0.4855 0.9497 0.055 Uiso 1 1 calc R U . . .
H62C H 1.0051 0.5795 0.9247 0.055 Uiso 1 1 calc R U . . .
C63 C 0.85717(18) 0.1842(3) 0.78822(14) 0.0233(9) Uani 1 1 d . . . . .
H63 H 0.8136 0.2009 0.8006 0.028 Uiso 1 1 calc R U . . .
C64 C 0.88761(19) 0.0788(3) 0.82123(15) 0.0322(10) Uani 1 1 d . . . . .
H64A H 0.8942 0.1035 0.8583 0.048 Uiso 1 1 calc R U . . .
H64B H 0.8587 0.0080 0.8178 0.048 Uiso 1 1 calc R U . . .
H64C H 0.9295 0.0573 0.8087 0.048 Uiso 1 1 calc R U . . .
C65 C 0.84654(19) 0.1473(4) 0.73030(15) 0.0346(10) Uani 1 1 d . . . . .
H65A H 0.8271 0.2155 0.7096 0.052 Uiso 1 1 calc R U . . .
H65B H 0.8883 0.1261 0.7175 0.052 Uiso 1 1 calc R U . . .
H65C H 0.8175 0.0768 0.7266 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C4 1.980(4) . ?
Re1 C5A 1.952(10) . ?
Re1 C5B 1.963(10) . ?
Re1 C3 2.014(4) . ?
Re1 C1 2.072(4) . ?
Re1 C2 2.076(4) . ?
Re1 BrB 2.4693(12) . ?
Re1 BrA 2.4843(10) . ?
C1 N1 1.158(4) . ?
C2 N2 1.155(4) . ?
C3 O1 1.075(4) . ?
C4 O2 1.115(4) . ?
O3A C5A 1.293(11) . ?
O3B C5B 1.289(11) . ?
C6 C11 1.395(5) . ?
C6 N1 1.405(4) . ?
C6 C7 1.406(5) . ?
N2 C36 1.402(4) . ?
C7 C8 1.391(4) . ?
C7 C24 1.494(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.500(5) . ?
C12 C13 1.400(5) . ?
C12 C17 1.406(5) . ?
C13 C14 1.399(5) . ?
C13 C21 1.522(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.523(5) . ?
C18 C20 1.527(5) . ?
C18 C19 1.530(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22B 1.461(16) . ?
C21 C23B 1.492(12) . ?
C21 C22A 1.529(8) . ?
C21 C23A 1.551(7) . ?
C21 H21 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C29 1.408(5) . ?
C24 C25 1.411(5) . ?
C25 C26 1.398(5) . ?
C25 C33 1.508(5) . ?
C26 C27 1.371(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.520(5) . ?
C30 C31 1.512(6) . ?
C30 C32 1.527(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(5) . ?
C33 C35 1.532(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(4) . ?
C36 C41 1.399(5) . ?
C37 C38 1.395(5) . ?
C37 C54 1.503(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.500(4) . ?
C42 C47 1.403(5) . ?
C42 C43 1.410(5) . ?
C43 C44 1.395(5) . ?
C43 C51 1.512(5) . ?
C44 C45 1.375(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.520(5) . ?
C48 C50 1.524(5) . ?
C48 C49 1.534(5) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.524(5) . ?
C51 C52 1.536(5) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.396(5) . ?
C54 C55 1.407(5) . ?
C55 C56 1.395(5) . ?
C55 C63 1.531(5) . ?
C56 C57 1.380(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.396(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.530(5) . ?
C60 C61 1.533(5) . ?
C60 C62 1.541(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.527(5) . ?
C63 C64 1.531(5) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

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
C4 Re1 C5A 88.9(6) . . ?
C4 Re1 C5B 92.7(6) . . ?
C4 Re1 C3 88.34(15) . . ?
C5A Re1 C3 91.7(6) . . ?
C5B Re1 C3 89.2(6) . . ?
C4 Re1 C1 88.27(14) . . ?
C5A Re1 C1 92.4(6) . . ?
C5B Re1 C1 86.8(6) . . ?
C3 Re1 C1 174.62(14) . . ?
C4 Re1 C2 172.97(15) . . ?
C5A Re1 C2 86.7(6) . . ?
C5B Re1 C2 91.8(6) . . ?
C3 Re1 C2 86.27(13) . . ?
C1 Re1 C2 97.43(13) . . ?
C4 Re1 BrB 87.78(13) . . ?
C5B Re1 BrB 178.5(6) . . ?
C3 Re1 BrB 92.24(11) . . ?
C1 Re1 BrB 91.80(9) . . ?
C2 Re1 BrB 87.94(9) . . ?
C4 Re1 BrA 91.87(13) . . ?
C5A Re1 BrA 178.2(6) . . ?
C3 Re1 BrA 90.00(10) . . ?
C1 Re1 BrA 85.93(9) . . ?
C2 Re1 BrA 92.63(9) . . ?
N1 C1 Re1 171.6(3) . . ?
N2 C2 Re1 168.7(3) . . ?
O1 C3 Re1 176.9(3) . . ?
O2 C4 Re1 177.1(4) . . ?
O3A C5A Re1 179.5(18) . . ?
O3B C5B Re1 174.1(17) . . ?
C11 C6 N1 118.0(3) . . ?
C11 C6 C7 123.7(3) . . ?
N1 C6 C7 118.2(3) . . ?
C1 N1 C6 173.4(3) . . ?
C2 N2 C36 167.9(3) . . ?
C8 C7 C6 116.4(3) . . ?
C8 C7 C24 121.2(3) . . ?
C6 C7 C24 122.3(3) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 117.2(3) . . ?
C6 C11 C12 120.2(3) . . ?
C10 C11 C12 122.6(3) . . ?
C13 C12 C17 121.3(3) . . ?
C13 C12 C11 119.7(3) . . ?
C17 C12 C11 119.0(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C21 119.7(3) . . ?
C12 C13 C21 122.3(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 118.0(3) . . ?
C16 C17 C18 120.3(3) . . ?
C12 C17 C18 121.6(3) . . ?
C17 C18 C20 112.9(3) . . ?
C17 C18 C19 111.4(3) . . ?
C20 C18 C19 109.9(3) . . ?
C17 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22B C21 C23B 115.5(7) . . ?
C22B C21 C13 113.8(6) . . ?
C23B C21 C13 109.1(5) . . ?
C13 C21 C22A 111.5(4) . . ?
C13 C21 C23A 111.6(3) . . ?
C22A C21 C23A 109.7(4) . . ?
C13 C21 H21 108.0 . . ?
C22A C21 H21 108.0 . . ?
C23A C21 H21 108.0 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C29 C24 C25 120.6(3) . . ?
C29 C24 C7 120.2(3) . . ?
C25 C24 C7 119.1(3) . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C33 119.3(3) . . ?
C24 C25 C33 122.6(3) . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 120.9(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 118.6(3) . . ?
C28 C29 C30 119.6(3) . . ?
C24 C29 C30 121.7(3) . . ?
C31 C30 C29 110.6(3) . . ?
C31 C30 C32 110.0(4) . . ?
C29 C30 C32 112.6(3) . . ?
C31 C30 H30 107.8 . . ?
C29 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 C34 111.1(3) . . ?
C25 C33 C35 111.1(3) . . ?
C34 C33 C35 110.8(3) . . ?
C25 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 123.4(3) . . ?
C37 C36 N2 117.8(3) . . ?
C41 C36 N2 118.8(3) . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C54 120.6(3) . . ?
C36 C37 C54 122.3(3) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C36 117.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C36 C41 C42 122.5(3) . . ?
C47 C42 C43 121.1(3) . . ?
C47 C42 C41 121.3(3) . . ?
C43 C42 C41 117.6(3) . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 C51 120.0(3) . . ?
C42 C43 C51 121.9(3) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 121.3(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 118.2(3) . . ?
C46 C47 C48 120.8(3) . . ?
C42 C47 C48 120.9(3) . . ?
C47 C48 C50 109.7(3) . . ?
C47 C48 C49 113.1(3) . . ?
C50 C48 C49 110.1(3) . . ?
C47 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 C53 110.3(3) . . ?
C43 C51 C52 113.5(3) . . ?
C53 C51 C52 110.7(3) . . ?
C43 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 121.2(3) . . ?
C59 C54 C37 120.5(3) . . ?
C55 C54 C37 118.2(3) . . ?
C56 C55 C54 118.3(3) . . ?
C56 C55 C63 119.6(3) . . ?
C54 C55 C63 122.0(3) . . ?
C57 C56 C55 120.4(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 120.8(4) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 118.4(4) . . ?
C58 C59 C60 119.9(3) . . ?
C54 C59 C60 121.6(3) . . ?
C59 C60 C61 112.8(3) . . ?
C59 C60 C62 109.6(3) . . ?
C61 C60 C62 110.5(3) . . ?
C59 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 110.2(3) . . ?
C65 C63 C55 113.3(3) . . ?
C64 C63 C55 110.4(3) . . ?
C65 C63 H63 107.6 . . ?
C64 C63 H63 107.6 . . ?
C55 C63 H63 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.092


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_re-1co3dipp2
_database_code_depnum_ccdc_archive 'CCDC 1990089'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H74 K N2 O3 Re'
_chemical_formula_sum            'C65 H74 K N2 O3 Re'
_chemical_formula_weight         1156.56
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5021(5)
_cell_length_b                   12.1274(6)
_cell_length_c                   25.1217(13)
_cell_angle_alpha                84.6350(10)
_cell_angle_beta                 87.156(2)
_cell_angle_gamma                66.1820(10)
_cell_volume                     2914.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0482 before and 0.0296 after correction. The Ratio of minimum to maximum transmission is 0.9112. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate/block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9954
_reflns_number_total             10700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32), C48(H48), C50(H50), C59(H59), C62(H62)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26),
 C27(H27), C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C55(H55),
  C56(H56), C57(H57)
2.c Idealised Me refined as rotating group:
 C01S(H01A,H01B,H01C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56509(2) 0.87296(2) 0.74434(2) 0.01523(4) Uani 1 1 d . . . . .
K1 K 0.82572(6) 0.56014(5) 0.73938(2) 0.02332(13) Uani 1 1 d . . . . .
O1 O 0.2923(2) 1.1094(2) 0.73833(9) 0.0462(6) Uani 1 1 d . . . . .
O2 O 0.3981(2) 0.7394(2) 0.69982(8) 0.0355(5) Uani 1 1 d . . . . .
O3 O 0.7086(2) 1.02707(19) 0.78870(8) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.8008(2) 0.76306(17) 0.65880(7) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.6611(2) 0.67599(18) 0.84094(8) 0.0146(4) Uani 1 1 d . . . . .
C1 C 0.7042(3) 0.8201(2) 0.68814(9) 0.0136(5) Uani 1 1 d . . . . .
C01S C 1.0818(3) 0.3722(3) 0.94716(11) 0.0343(7) Uani 1 1 d . . . . .
H01A H 1.012425 0.349488 0.967234 0.051 Uiso 1 1 calc GR . . . .
H01B H 1.120953 0.410721 0.970456 0.051 Uiso 1 1 calc GR . . . .
H01C H 1.156371 0.299661 0.934437 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.6099(3) 0.7623(2) 0.80836(9) 0.0157(5) Uani 1 1 d . . . . .
C3 C 0.3931(3) 1.0218(3) 0.74092(11) 0.0291(7) Uani 1 1 d . . . . .
C4 C 0.4610(3) 0.7876(2) 0.71610(10) 0.0223(6) Uani 1 1 d . . . . .
C5 C 0.6584(3) 0.9688(2) 0.77226(10) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.9054(2) 0.6752(2) 0.57776(9) 0.0118(5) Uani 1 1 d . . . . .
C7 C 0.9453(3) 0.6864(2) 0.52454(9) 0.0155(5) Uani 1 1 d . . . . .
H7 H 0.987960 0.616122 0.505473 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9233(3) 0.7993(2) 0.49897(9) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.948732 0.806397 0.462393 0.021 Uiso 1 1 calc R . . . .
C9 C 0.8641(3) 0.9012(2) 0.52717(9) 0.0167(5) Uani 1 1 d . . . . .
H9 H 0.853247 0.977548 0.509946 0.020 Uiso 1 1 calc R . . . .
C10 C 0.8198(2) 0.8948(2) 0.58037(9) 0.0128(5) Uani 1 1 d . . . . .
C11 C 0.9418(3) 0.5519(2) 0.60629(9) 0.0130(5) Uani 1 1 d . . . . .
C12 C 1.0592(3) 0.5029(2) 0.63930(9) 0.0157(5) Uani 1 1 d . . . . .
C13 C 1.0976(3) 0.3852(2) 0.66339(10) 0.0202(6) Uani 1 1 d . . . . .
H13 H 1.176957 0.350874 0.685631 0.024 Uiso 1 1 calc R . . . .
C14 C 1.0211(3) 0.3181(2) 0.65514(10) 0.0221(6) Uani 1 1 d . . . . .
H14 H 1.049029 0.237941 0.671187 0.027 Uiso 1 1 calc R . . . .
C15 C 0.9041(3) 0.3683(2) 0.62348(10) 0.0197(6) Uani 1 1 d . . . . .
H15 H 0.851324 0.322336 0.618579 0.024 Uiso 1 1 calc R . . . .
C16 C 0.8623(3) 0.4848(2) 0.59868(9) 0.0155(5) Uani 1 1 d . . . . .
C17 C 1.1462(3) 0.5731(2) 0.65000(10) 0.0198(6) Uani 1 1 d . . . . .
H17 H 1.106209 0.652764 0.628464 0.024 Uiso 1 1 calc R . . . .
C18 C 1.2970(3) 0.5098(3) 0.63242(15) 0.0414(8) Uani 1 1 d . . . . .
H18A H 1.339817 0.431683 0.653270 0.062 Uiso 1 1 calc GR . . . .
H18B H 1.347443 0.560089 0.638296 0.062 Uiso 1 1 calc GR . . . .
H18C H 1.301019 0.496742 0.594353 0.062 Uiso 1 1 calc GR . . . .
C19 C 1.1385(3) 0.5993(3) 0.70947(12) 0.0345(7) Uani 1 1 d . . . . .
H19A H 1.042048 0.649270 0.719187 0.052 Uiso 1 1 calc GR . . . .
H19B H 1.197637 0.642278 0.714937 0.052 Uiso 1 1 calc GR . . . .
H19C H 1.170916 0.522810 0.731938 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.7284(3) 0.5408(2) 0.56654(10) 0.0187(5) Uani 1 1 d . . . . .
H20 H 0.740517 0.598550 0.537678 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6082(3) 0.6136(3) 0.60294(11) 0.0253(6) Uani 1 1 d . . . . .
H21A H 0.597560 0.559903 0.632874 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.521871 0.649626 0.582500 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.628152 0.677792 0.616751 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.6912(3) 0.4494(3) 0.53987(12) 0.0309(7) Uani 1 1 d . . . . .
H22A H 0.772234 0.397126 0.519864 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.613792 0.492659 0.515349 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.663804 0.400004 0.567336 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.7598(3) 1.0067(2) 0.61006(9) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.6244(3) 1.0918(2) 0.59985(10) 0.0188(5) Uani 1 1 d . . . . .
C25 C 0.5718(3) 1.1953(2) 0.62789(11) 0.0277(6) Uani 1 1 d . . . . .
H25 H 0.479140 1.252666 0.621838 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6524(3) 1.2156(2) 0.66425(11) 0.0299(7) Uani 1 1 d . . . . .
H26 H 0.615644 1.287229 0.682626 0.036 Uiso 1 1 calc R . . . .
C27 C 0.7864(3) 1.1321(2) 0.67398(10) 0.0236(6) Uani 1 1 d . . . . .
H27 H 0.840959 1.146941 0.699195 0.028 Uiso 1 1 calc R . . . .
C28 C 0.8432(3) 1.0265(2) 0.64755(9) 0.0164(5) Uani 1 1 d . . . . .
C29 C 0.5294(3) 1.0760(2) 0.55992(10) 0.0219(6) Uani 1 1 d . . . . .
H29 H 0.583461 0.998913 0.542924 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4880(4) 1.1785(3) 0.51573(13) 0.0504(10) Uani 1 1 d . . . . .
H30A H 0.434326 1.255459 0.531213 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.431008 1.164625 0.489539 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.571901 1.181522 0.498013 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.4023(3) 1.0647(4) 0.58739(12) 0.0432(9) Uani 1 1 d . . . . .
H31A H 0.432371 0.998064 0.615508 0.065 Uiso 1 1 calc GR . . . .
H31B H 0.347504 1.048366 0.561093 0.065 Uiso 1 1 calc GR . . . .
H31C H 0.345106 1.140275 0.603268 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.9922(3) 0.9367(2) 0.65817(10) 0.0181(5) Uani 1 1 d . . . . .
H32 H 0.997022 0.854221 0.653198 0.022 Uiso 1 1 calc R . . . .
C33 C 1.0928(3) 0.9618(3) 0.61770(12) 0.0352(7) Uani 1 1 d . . . . .
H33A H 1.062527 0.962309 0.581363 0.053 Uiso 1 1 calc GR . . . .
H33B H 1.186611 0.898501 0.623010 0.053 Uiso 1 1 calc GR . . . .
H33C H 1.093760 1.040567 0.622784 0.053 Uiso 1 1 calc GR . . . .
C34 C 1.0399(3) 0.9345(3) 0.71485(11) 0.0314(7) Uani 1 1 d . . . . .
H34A H 1.047303 1.011040 0.719483 0.047 Uiso 1 1 calc GR . . . .
H34B H 1.130846 0.867464 0.720762 0.047 Uiso 1 1 calc GR . . . .
H34C H 0.971993 0.923688 0.740695 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.8394(2) 0.7799(2) 0.60485(9) 0.0121(5) Uani 1 1 d . . . . .
C36 C 0.6467(3) 0.6375(2) 0.89446(9) 0.0135(5) Uani 1 1 d . . . . .
C37 C 0.7164(3) 0.5140(2) 0.90906(9) 0.0151(5) Uani 1 1 d . . . . .
C38 C 0.7057(3) 0.4705(2) 0.96182(10) 0.0189(5) Uani 1 1 d . . . . .
H38 H 0.750648 0.386355 0.971920 0.023 Uiso 1 1 calc R . . . .
C39 C 0.6299(3) 0.5491(2) 0.99960(9) 0.0183(5) Uani 1 1 d . . . . .
H39 H 0.622815 0.518830 1.035393 0.022 Uiso 1 1 calc R . . . .
C40 C 0.5648(3) 0.6716(2) 0.98504(9) 0.0167(5) Uani 1 1 d . . . . .
H40 H 0.515043 0.724976 1.011381 0.020 Uiso 1 1 calc R . . . .
C41 C 0.5705(2) 0.7187(2) 0.93256(9) 0.0140(5) Uani 1 1 d . . . . .
C42 C 0.8023(3) 0.4319(2) 0.86793(9) 0.0167(5) Uani 1 1 d . . . . .
C43 C 0.9445(3) 0.4062(2) 0.86342(10) 0.0203(6) Uani 1 1 d . . . . .
C44 C 1.0242(3) 0.3251(2) 0.82599(11) 0.0253(6) Uani 1 1 d . . . . .
H44 H 1.121027 0.306243 0.822269 0.030 Uiso 1 1 calc R . . . .
C45 C 0.9631(3) 0.2724(2) 0.79450(11) 0.0270(6) Uani 1 1 d . . . . .
H45 H 1.018834 0.215648 0.770321 0.032 Uiso 1 1 calc R . . . .
C46 C 0.8208(3) 0.3023(2) 0.79818(10) 0.0249(6) Uani 1 1 d . . . . .
H46 H 0.779334 0.267395 0.775830 0.030 Uiso 1 1 calc R . . . .
C47 C 0.7382(3) 0.3833(2) 0.83444(10) 0.0200(6) Uani 1 1 d . . . . .
C48 C 1.0121(3) 0.4612(3) 0.89900(11) 0.0246(6) Uani 1 1 d . . . . .
H48 H 0.936169 0.533390 0.913409 0.030 Uiso 1 1 calc R . . . .
C49 C 1.1157(3) 0.5052(3) 0.86903(13) 0.0359(7) Uani 1 1 d . . . . .
H49A H 1.192823 0.436243 0.854955 0.054 Uiso 1 1 calc GR . . . .
H49B H 1.151902 0.543508 0.893572 0.054 Uiso 1 1 calc GR . . . .
H49C H 1.068545 0.563993 0.839376 0.054 Uiso 1 1 calc GR . . . .
C50 C 0.5824(3) 0.4152(2) 0.83839(11) 0.0247(6) Uani 1 1 d . . . . .
H50 H 0.541749 0.481819 0.862845 0.030 Uiso 1 1 calc R . . . .
C51 C 0.5103(4) 0.4619(4) 0.78538(15) 0.0631(12) Uani 1 1 d . . . . .
H51A H 0.534969 0.527278 0.769023 0.095 Uiso 1 1 calc GR . . . .
H51B H 0.409243 0.492526 0.791072 0.095 Uiso 1 1 calc GR . . . .
H51C H 0.539742 0.396014 0.761629 0.095 Uiso 1 1 calc GR . . . .
C52 C 0.5557(4) 0.3091(3) 0.86383(16) 0.0503(10) Uani 1 1 d . . . . .
H52A H 0.588507 0.243765 0.839761 0.075 Uiso 1 1 calc GR . . . .
H52B H 0.455596 0.333816 0.870603 0.075 Uiso 1 1 calc GR . . . .
H52C H 0.605463 0.280545 0.897708 0.075 Uiso 1 1 calc GR . . . .
C53 C 0.5008(3) 0.8512(2) 0.91668(9) 0.0137(5) Uani 1 1 d . . . . .
C54 C 0.3670(3) 0.8987(2) 0.89485(9) 0.0170(5) Uani 1 1 d . . . . .
C55 C 0.3063(3) 1.0218(2) 0.87846(10) 0.0209(6) Uani 1 1 d . . . . .
H55 H 0.215524 1.055953 0.863847 0.025 Uiso 1 1 calc R . . . .
C56 C 0.3775(3) 1.0941(2) 0.88338(11) 0.0256(6) Uani 1 1 d . . . . .
H56 H 0.335869 1.177478 0.871498 0.031 Uiso 1 1 calc R . . . .
C57 C 0.5085(3) 1.0469(2) 0.90532(10) 0.0223(6) Uani 1 1 d . . . . .
H57 H 0.555115 1.098599 0.908731 0.027 Uiso 1 1 calc R . . . .
C58 C 0.5736(3) 0.9245(2) 0.92261(9) 0.0167(5) Uani 1 1 d . . . . .
C59 C 0.2888(3) 0.8188(2) 0.89059(10) 0.0222(6) Uani 1 1 d . . . . .
H59 H 0.359570 0.734160 0.888274 0.027 Uiso 1 1 calc R . . . .
C60 C 0.1981(3) 0.8520(3) 0.84072(11) 0.0345(7) Uani 1 1 d . . . . .
H60A H 0.121368 0.931278 0.843581 0.052 Uiso 1 1 calc GR . . . .
H60B H 0.160409 0.790958 0.837853 0.052 Uiso 1 1 calc GR . . . .
H60C H 0.254746 0.855064 0.808860 0.052 Uiso 1 1 calc GR . . . .
C61 C 0.2006(3) 0.8195(3) 0.94092(11) 0.0337(7) Uani 1 1 d . . . . .
H61A H 0.259783 0.796958 0.972468 0.051 Uiso 1 1 calc GR . . . .
H61B H 0.158171 0.761315 0.939022 0.051 Uiso 1 1 calc GR . . . .
H61C H 0.127275 0.900600 0.943549 0.051 Uiso 1 1 calc GR . . . .
C62 C 0.7194(3) 0.8726(2) 0.94538(10) 0.0194(5) Uani 1 1 d . . . . .
H62 H 0.727520 0.801542 0.970777 0.023 Uiso 1 1 calc R . . . .
C63 C 0.8315(3) 0.8263(3) 0.90193(12) 0.0312(7) Uani 1 1 d . . . . .
H63A H 0.811655 0.770400 0.881385 0.047 Uiso 1 1 calc GR . . . .
H63B H 0.922813 0.784160 0.918630 0.047 Uiso 1 1 calc GR . . . .
H63C H 0.831857 0.894803 0.877981 0.047 Uiso 1 1 calc GR . . . .
C64 C 0.7505(3) 0.9606(3) 0.97672(11) 0.0287(7) Uani 1 1 d . . . . .
H64A H 0.756518 1.025914 0.952043 0.043 Uiso 1 1 calc GR . . . .
H64B H 0.839151 0.917635 0.995228 0.043 Uiso 1 1 calc GR . . . .
H64C H 0.675798 0.994760 1.003007 0.043 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 K1 3.6835(6) . ?
Re1 C1 1.936(2) . ?
Re1 C2 1.942(2) . ?
Re1 C3 1.970(3) . ?
Re1 C4 1.975(3) . ?
Re1 C5 1.986(3) . ?
K1 N1 2.9704(19) . ?
K1 N2 3.121(2) . ?
K1 C1 3.063(2) . ?
K1 C2 3.173(2) . ?
K1 C12 3.340(2) . ?
K1 C13 3.409(3) . ?
K1 C42 3.493(2) . ?
K1 C43 3.488(3) . ?
K1 C44 3.420(3) . ?
K1 C45 3.377(3) . ?
K1 C46 3.349(3) . ?
K1 C47 3.400(2) . ?
O1 C3 1.157(3) . ?
O2 C4 1.152(3) . ?
O3 C5 1.151(3) . ?
N1 C1 1.227(3) . ?
N1 C35 1.416(3) . ?
N2 C2 1.218(3) . ?
N2 C36 1.403(3) . ?
C01S H01A 0.9800 . ?
C01S H01B 0.9800 . ?
C01S H01C 0.9800 . ?
C01S C48 1.540(4) . ?
C6 C7 1.392(3) . ?
C6 C11 1.504(3) . ?
C6 C35 1.400(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(3) . ?
C10 C23 1.499(3) . ?
C10 C35 1.407(3) . ?
C11 C12 1.406(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.402(4) . ?
C12 C17 1.526(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 C20 1.527(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.518(4) . ?
C17 C19 1.548(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.531(4) . ?
C20 C22 1.531(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.398(4) . ?
C23 C28 1.416(3) . ?
C24 C25 1.394(4) . ?
C24 C29 1.527(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 C32 1.523(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.524(4) . ?
C29 C31 1.521(4) . ?
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 H32 1.0000 . ?
C32 C33 1.529(4) . ?
C32 C34 1.527(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.398(3) . ?
C36 C41 1.410(3) . ?
C37 C38 1.396(3) . ?
C37 C42 1.499(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 C53 1.495(3) . ?
C42 C43 1.398(4) . ?
C42 C47 1.407(4) . ?
C43 C44 1.408(4) . ?
C43 C48 1.518(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(4) . ?
C47 C50 1.523(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.532(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.510(4) . ?
C50 C52 1.505(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.404(4) . ?
C53 C58 1.407(3) . ?
C54 C55 1.395(4) . ?
C54 C59 1.517(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(4) . ?
C58 C62 1.520(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.534(4) . ?
C59 C61 1.528(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.532(4) . ?
C62 C64 1.526(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
C1 Re1 K1 56.20(7) . . ?
C1 Re1 C2 113.07(10) . . ?
C1 Re1 C3 126.23(10) . . ?
C1 Re1 C4 90.84(10) . . ?
C1 Re1 C5 91.26(10) . . ?
C2 Re1 K1 59.45(7) . . ?
C2 Re1 C3 120.70(10) . . ?
C2 Re1 C4 90.59(10) . . ?
C2 Re1 C5 91.50(10) . . ?
C3 Re1 K1 165.03(9) . . ?
C3 Re1 C4 88.82(12) . . ?
C3 Re1 C5 87.39(12) . . ?
C4 Re1 K1 76.25(8) . . ?
C4 Re1 C5 176.20(11) . . ?
C5 Re1 K1 107.55(8) . . ?
N1 K1 N2 106.67(5) . . ?
N1 K1 C1 23.40(6) . . ?
N1 K1 C2 85.46(6) . . ?
N1 K1 C12 62.45(6) . . ?
N1 K1 C13 86.28(6) . . ?
N1 K1 C42 154.44(6) . . ?
N1 K1 C43 149.05(6) . . ?
N1 K1 C44 149.91(7) . . ?
N1 K1 C45 155.79(6) . . ?
N1 K1 C46 162.22(6) . . ?
N1 K1 C47 160.85(6) . . ?
N2 K1 C2 22.29(6) . . ?
N2 K1 C12 158.86(6) . . ?
N2 K1 C13 158.76(6) . . ?
N2 K1 C42 48.86(5) . . ?
N2 K1 C43 62.45(6) . . ?
N2 K1 C44 85.71(6) . . ?
N2 K1 C45 96.52(6) . . ?
N2 K1 C46 84.87(6) . . ?
N2 K1 C47 61.13(6) . . ?
C1 K1 N2 84.25(6) . . ?
C1 K1 C2 62.47(6) . . ?
C1 K1 C12 85.84(6) . . ?
C1 K1 C13 109.68(6) . . ?
C1 K1 C42 133.08(6) . . ?
C1 K1 C43 139.07(6) . . ?
C1 K1 C44 156.58(7) . . ?
C1 K1 C45 179.19(7) . . ?
C1 K1 C46 156.76(7) . . ?
C1 K1 C47 138.99(7) . . ?
C2 K1 C12 145.66(6) . . ?
C2 K1 C13 166.87(7) . . ?
C2 K1 C42 70.90(6) . . ?
C2 K1 C43 84.25(6) . . ?
C2 K1 C44 107.69(7) . . ?
C2 K1 C45 118.32(7) . . ?
C2 K1 C46 103.69(7) . . ?
C2 K1 C47 80.02(6) . . ?
C12 K1 C13 23.94(6) . . ?
C12 K1 C42 137.02(6) . . ?
C12 K1 C43 116.61(6) . . ?
C12 K1 C44 96.31(6) . . ?
C12 K1 C45 93.36(6) . . ?
C12 K1 C46 110.54(6) . . ?
C12 K1 C47 133.93(6) . . ?
C13 K1 C42 115.00(6) . . ?
C13 K1 C43 97.77(6) . . ?
C13 K1 C44 75.29(6) . . ?
C43 K1 C42 23.10(6) . . ?
C44 K1 C42 40.73(6) . . ?
C44 K1 C43 23.49(6) . . ?
C45 K1 C13 69.51(6) . . ?
C45 K1 C42 47.67(6) . . ?
C45 K1 C43 41.42(6) . . ?
C45 K1 C44 23.52(7) . . ?
C45 K1 C47 41.80(7) . . ?
C46 K1 C13 87.06(6) . . ?
C46 K1 C42 41.20(6) . . ?
C46 K1 C43 48.42(7) . . ?
C46 K1 C44 41.61(7) . . ?
C46 K1 C45 23.83(7) . . ?
C46 K1 C47 23.84(6) . . ?
C47 K1 C13 110.09(6) . . ?
C47 K1 C42 23.50(6) . . ?
C47 K1 C43 41.56(6) . . ?
C47 K1 C44 48.39(7) . . ?
C1 N1 K1 82.54(14) . . ?
C1 N1 C35 135.1(2) . . ?
C35 N1 K1 138.49(15) . . ?
C2 N2 K1 81.23(14) . . ?
C2 N2 C36 141.2(2) . . ?
C36 N2 K1 137.09(15) . . ?
Re1 C1 K1 92.12(8) . . ?
N1 C1 Re1 166.18(19) . . ?
N1 C1 K1 74.06(14) . . ?
H01A C01S H01B 109.5 . . ?
H01A C01S H01C 109.5 . . ?
H01B C01S H01C 109.5 . . ?
C48 C01S H01A 109.5 . . ?
C48 C01S H01B 109.5 . . ?
C48 C01S H01C 109.5 . . ?
Re1 C2 K1 88.75(8) . . ?
N2 C2 Re1 165.1(2) . . ?
N2 C2 K1 76.48(14) . . ?
O1 C3 Re1 179.3(2) . . ?
O2 C4 Re1 178.8(2) . . ?
O3 C5 Re1 178.0(2) . . ?
C7 C6 C11 120.0(2) . . ?
C7 C6 C35 118.9(2) . . ?
C35 C6 C11 121.0(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C23 120.2(2) . . ?
C9 C10 C35 117.6(2) . . ?
C35 C10 C23 122.2(2) . . ?
C6 C11 K1 113.43(14) . . ?
C12 C11 K1 71.89(13) . . ?
C12 C11 C6 118.9(2) . . ?
C12 C11 C16 120.5(2) . . ?
C16 C11 K1 86.75(13) . . ?
C16 C11 C6 120.6(2) . . ?
C11 C12 K1 84.51(14) . . ?
C11 C12 C17 122.5(2) . . ?
C13 C12 K1 80.81(14) . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 C17 118.7(2) . . ?
C17 C12 K1 104.32(14) . . ?
K1 C13 H13 107.3 . . ?
C12 C13 K1 75.25(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 K1 87.72(16) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C20 120.9(2) . . ?
C15 C16 C11 118.7(2) . . ?
C15 C16 C20 120.3(2) . . ?
C12 C17 H17 107.4 . . ?
C12 C17 C19 111.9(2) . . ?
C18 C17 C12 112.4(2) . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C19 110.0(2) . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
K1 C19 H19A 42.3 . . ?
K1 C19 H19B 148.7 . . ?
K1 C19 H19C 77.7 . . ?
C17 C19 K1 95.68(16) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.7 . . ?
C16 C20 C21 109.2(2) . . ?
C16 C20 C22 114.3(2) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 109.9(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C10 120.4(2) . . ?
C24 C23 C28 120.5(2) . . ?
C28 C23 C10 119.2(2) . . ?
C23 C24 C29 123.0(2) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 C29 117.9(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C32 121.3(2) . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C32 120.4(2) . . ?
C24 C29 H29 107.6 . . ?
C30 C29 C24 110.7(2) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 C24 111.7(2) . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 111.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.6 . . ?
C28 C32 C33 110.7(2) . . ?
C28 C32 C34 113.5(2) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C33 109.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C35 N1 116.4(2) . . ?
C6 C35 C10 121.4(2) . . ?
C10 C35 N1 122.1(2) . . ?
N2 C36 C41 122.4(2) . . ?
C37 C36 N2 116.6(2) . . ?
C37 C36 C41 121.0(2) . . ?
C36 C37 C42 119.2(2) . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 C42 121.7(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(2) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C53 120.3(2) . . ?
C40 C41 C36 118.0(2) . . ?
C40 C41 C53 121.7(2) . . ?
C37 C42 K1 118.20(15) . . ?
C43 C42 K1 78.28(14) . . ?
C43 C42 C37 119.2(2) . . ?
C43 C42 C47 121.4(2) . . ?
C47 C42 K1 74.58(13) . . ?
C47 C42 C37 119.4(2) . . ?
C42 C43 K1 78.62(14) . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C48 121.0(2) . . ?
C44 C43 K1 75.52(15) . . ?
C44 C43 C48 120.9(2) . . ?
C48 C43 K1 117.32(16) . . ?
K1 C44 H44 113.3 . . ?
C43 C44 K1 80.99(15) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 K1 76.51(15) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
K1 C45 H45 113.6 . . ?
C44 C45 K1 79.97(16) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C46 C45 K1 76.98(15) . . ?
C46 C45 H45 119.9 . . ?
K1 C46 H46 111.2 . . ?
C45 C46 K1 79.20(16) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 K1 80.13(15) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 K1 81.92(14) . . ?
C42 C47 C50 121.0(2) . . ?
C46 C47 K1 76.03(15) . . ?
C46 C47 C42 118.8(3) . . ?
C46 C47 C50 120.2(2) . . ?
C50 C47 K1 113.34(16) . . ?
C01S C48 H48 107.3 . . ?
C43 C48 C01S 110.8(2) . . ?
C43 C48 H48 107.3 . . ?
C43 C48 C49 113.3(2) . . ?
C49 C48 C01S 110.7(2) . . ?
C49 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50 107.2 . . ?
C51 C50 C47 112.9(2) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 C47 110.1(2) . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 111.9(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C41 119.5(2) . . ?
C54 C53 C58 121.7(2) . . ?
C58 C53 C41 118.7(2) . . ?
C53 C54 C59 120.7(2) . . ?
C55 C54 C53 118.5(2) . . ?
C55 C54 C59 120.8(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.9(2) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.1(3) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 C62 121.7(2) . . ?
C57 C58 C53 117.5(2) . . ?
C57 C58 C62 120.7(2) . . ?
C54 C59 H59 107.4 . . ?
C54 C59 C60 113.6(2) . . ?
C54 C59 C61 110.6(2) . . ?
C60 C59 H59 107.4 . . ?
C61 C59 H59 107.4 . . ?
C61 C59 C60 110.2(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 107.2 . . ?
C58 C62 C63 112.0(2) . . ?
C58 C62 C64 113.8(2) . . ?
C63 C62 H62 107.2 . . ?
C64 C62 H62 107.2 . . ?
C64 C62 C63 109.0(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
K1 N1 C1 Re1 0.3(8) . . . . ?
K1 N1 C35 C6 2.7(3) . . . . ?
K1 N1 C35 C10 -173.88(17) . . . . ?
K1 N2 C2 Re1 -7.0(8) . . . . ?
K1 N2 C36 C37 -3.9(3) . . . . ?
K1 N2 C36 C41 173.80(17) . . . . ?
K1 C11 C12 C13 76.4(2) . . . . ?
K1 C11 C12 C17 -103.5(2) . . . . ?
K1 C11 C16 C15 -68.2(2) . . . . ?
K1 C11 C16 C20 108.4(2) . . . . ?
K1 C12 C13 C14 78.2(2) . . . . ?
K1 C12 C17 C18 146.8(2) . . . . ?
K1 C12 C17 C19 22.4(2) . . . . ?
K1 C13 C14 C15 70.3(2) . . . . ?
K1 C42 C43 C44 -66.6(2) . . . . ?
K1 C42 C43 C48 115.2(2) . . . . ?
K1 C42 C47 C46 69.1(2) . . . . ?
K1 C42 C47 C50 -112.4(2) . . . . ?
K1 C43 C44 C45 -68.3(2) . . . . ?
K1 C43 C48 C01S -169.80(17) . . . . ?
K1 C43 C48 C49 -44.7(3) . . . . ?
K1 C44 C45 C46 -68.4(2) . . . . ?
K1 C45 C46 C47 -71.6(2) . . . . ?
K1 C46 C47 C42 -72.4(2) . . . . ?
K1 C46 C47 C50 109.1(2) . . . . ?
K1 C47 C50 C51 32.1(3) . . . . ?
K1 C47 C50 C52 158.0(2) . . . . ?
N2 C36 C37 C38 -180.0(2) . . . . ?
N2 C36 C37 C42 0.9(3) . . . . ?
N2 C36 C41 C40 -178.7(2) . . . . ?
N2 C36 C41 C53 0.2(4) . . . . ?
C1 N1 C35 C6 -146.0(3) . . . . ?
C1 N1 C35 C10 37.3(4) . . . . ?
C2 N2 C36 C37 165.5(3) . . . . ?
C2 N2 C36 C41 -16.9(5) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C6 C11 C12 K1 107.30(19) . . . . ?
C6 C11 C12 C13 -176.3(2) . . . . ?
C6 C11 C12 C17 3.8(3) . . . . ?
C6 C11 C16 C15 176.4(2) . . . . ?
C6 C11 C16 C20 -7.0(3) . . . . ?
C7 C6 C11 K1 179.75(17) . . . . ?
C7 C6 C11 C12 98.3(3) . . . . ?
C7 C6 C11 C16 -79.6(3) . . . . ?
C7 C6 C35 N1 179.8(2) . . . . ?
C7 C6 C35 C10 -3.6(4) . . . . ?
C7 C8 C9 C10 -2.8(4) . . . . ?
C8 C9 C10 C23 178.3(2) . . . . ?
C8 C9 C10 C35 0.9(4) . . . . ?
C9 C10 C23 C24 75.5(3) . . . . ?
C9 C10 C23 C28 -102.9(3) . . . . ?
C9 C10 C35 N1 178.8(2) . . . . ?
C9 C10 C35 C6 2.3(4) . . . . ?
C10 C23 C24 C25 -179.6(2) . . . . ?
C10 C23 C24 C29 1.5(4) . . . . ?
C10 C23 C28 C27 178.8(2) . . . . ?
C10 C23 C28 C32 0.1(3) . . . . ?
C11 C6 C7 C8 -174.3(2) . . . . ?
C11 C6 C35 N1 -4.3(3) . . . . ?
C11 C6 C35 C10 172.3(2) . . . . ?
C11 C12 C13 K1 -78.5(2) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C17 C18 -120.5(3) . . . . ?
C11 C12 C17 C19 115.0(3) . . . . ?
C11 C16 C20 C21 -83.5(3) . . . . ?
C11 C16 C20 C22 152.9(2) . . . . ?
C12 C11 C16 C15 -1.4(3) . . . . ?
C12 C11 C16 C20 175.1(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C17 C19 K1 -20.5(2) . . . . ?
C13 C12 C17 C18 59.6(3) . . . . ?
C13 C12 C17 C19 -64.8(3) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C14 C15 C16 C20 -176.5(2) . . . . ?
C15 C16 C20 C21 93.0(3) . . . . ?
C15 C16 C20 C22 -30.6(3) . . . . ?
C16 C11 C12 K1 -74.8(2) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C16 C11 C12 C17 -178.3(2) . . . . ?
C17 C12 C13 K1 101.4(2) . . . . ?
C17 C12 C13 C14 179.6(2) . . . . ?
C18 C17 C19 K1 -146.24(19) . . . . ?
C23 C10 C35 N1 1.4(4) . . . . ?
C23 C10 C35 C6 -175.0(2) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C23 C24 C29 C30 -119.7(3) . . . . ?
C23 C24 C29 C31 115.4(3) . . . . ?
C23 C28 C32 C33 85.4(3) . . . . ?
C23 C28 C32 C34 -150.8(2) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C23 C28 C32 -178.3(2) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C25 C24 C29 C30 61.4(3) . . . . ?
C25 C24 C29 C31 -63.4(3) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C26 C27 C28 C32 178.9(2) . . . . ?
C27 C28 C32 C33 -93.3(3) . . . . ?
C27 C28 C32 C34 30.5(3) . . . . ?
C28 C23 C24 C25 -1.2(4) . . . . ?
C28 C23 C24 C29 179.9(2) . . . . ?
C29 C24 C25 C26 -179.6(3) . . . . ?
C35 N1 C1 Re1 160.1(7) . . . . ?
C35 N1 C1 K1 159.7(3) . . . . ?
C35 C6 C7 C8 1.6(4) . . . . ?
C35 C6 C11 K1 3.9(3) . . . . ?
C35 C6 C11 C12 -77.6(3) . . . . ?
C35 C6 C11 C16 104.5(3) . . . . ?
C35 C10 C23 C24 -107.2(3) . . . . ?
C35 C10 C23 C28 74.3(3) . . . . ?
C36 N2 C2 Re1 -179.7(6) . . . . ?
C36 N2 C2 K1 -172.7(3) . . . . ?
C36 C37 C38 C39 -1.7(4) . . . . ?
C36 C37 C42 K1 1.4(3) . . . . ?
C36 C37 C42 C43 93.4(3) . . . . ?
C36 C37 C42 C47 -86.1(3) . . . . ?
C36 C41 C53 C54 85.6(3) . . . . ?
C36 C41 C53 C58 -92.5(3) . . . . ?
C37 C36 C41 C40 -1.1(4) . . . . ?
C37 C36 C41 C53 177.7(2) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C37 C42 C43 K1 -115.9(2) . . . . ?
C37 C42 C43 C44 177.5(2) . . . . ?
C37 C42 C43 C48 -0.7(4) . . . . ?
C37 C42 C47 K1 114.0(2) . . . . ?
C37 C42 C47 C46 -176.8(2) . . . . ?
C37 C42 C47 C50 1.6(3) . . . . ?
C38 C37 C42 K1 -177.73(18) . . . . ?
C38 C37 C42 C43 -85.7(3) . . . . ?
C38 C37 C42 C47 94.8(3) . . . . ?
C38 C39 C40 C41 1.5(4) . . . . ?
C39 C40 C41 C36 -0.8(4) . . . . ?
C39 C40 C41 C53 -179.7(2) . . . . ?
C40 C41 C53 C54 -95.6(3) . . . . ?
C40 C41 C53 C58 86.3(3) . . . . ?
C41 C36 C37 C38 2.4(4) . . . . ?
C41 C36 C37 C42 -176.7(2) . . . . ?
C41 C53 C54 C55 -177.6(2) . . . . ?
C41 C53 C54 C59 4.0(3) . . . . ?
C41 C53 C58 C57 177.3(2) . . . . ?
C41 C53 C58 C62 -0.9(3) . . . . ?
C42 C37 C38 C39 177.4(2) . . . . ?
C42 C43 C44 K1 68.3(2) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C42 C43 C48 C01S 97.3(3) . . . . ?
C42 C43 C48 C49 -137.6(3) . . . . ?
C42 C47 C50 C51 126.7(3) . . . . ?
C42 C47 C50 C52 -107.4(3) . . . . ?
C43 C42 C47 K1 -65.5(2) . . . . ?
C43 C42 C47 C46 3.7(4) . . . . ?
C43 C42 C47 C50 -177.9(2) . . . . ?
C43 C44 C45 K1 70.7(2) . . . . ?
C43 C44 C45 C46 2.2(4) . . . . ?
C44 C43 C48 C01S -80.9(3) . . . . ?
C44 C43 C48 C49 44.2(3) . . . . ?
C44 C45 C46 K1 70.0(2) . . . . ?
C44 C45 C46 C47 -1.6(4) . . . . ?
C45 C46 C47 K1 71.1(2) . . . . ?
C45 C46 C47 C42 -1.3(4) . . . . ?
C45 C46 C47 C50 -179.8(2) . . . . ?
C46 C47 C50 C51 -54.9(4) . . . . ?
C46 C47 C50 C52 71.0(3) . . . . ?
C47 C42 C43 K1 63.6(2) . . . . ?
C47 C42 C43 C44 -3.0(4) . . . . ?
C47 C42 C43 C48 178.8(2) . . . . ?
C48 C43 C44 K1 -113.4(2) . . . . ?
C48 C43 C44 C45 178.3(2) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C53 C54 C59 C60 -145.1(2) . . . . ?
C53 C54 C59 C61 90.4(3) . . . . ?
C53 C58 C62 C63 87.8(3) . . . . ?
C53 C58 C62 C64 -148.1(2) . . . . ?
C54 C53 C58 C57 -0.8(3) . . . . ?
C54 C53 C58 C62 -179.0(2) . . . . ?
C54 C55 C56 C57 -1.1(4) . . . . ?
C55 C54 C59 C60 36.6(3) . . . . ?
C55 C54 C59 C61 -88.0(3) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C56 C57 C58 C53 0.1(4) . . . . ?
C56 C57 C58 C62 178.4(2) . . . . ?
C57 C58 C62 C63 -90.4(3) . . . . ?
C57 C58 C62 C64 33.8(3) . . . . ?
C58 C53 C54 C55 0.4(3) . . . . ?
C58 C53 C54 C59 -177.9(2) . . . . ?
C59 C54 C55 C56 178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_uarecobrdipp
_database_code_depnum_ccdc_archive 'CCDC 1990088'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H74 Br N2 O3 Re'
_chemical_formula_sum            'C65 H74 Br N2 O3 Re'
_chemical_formula_weight         1197.37
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0967(19)
_cell_length_b                   24.0107(19)
_cell_length_c                   21.223(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.410(5)
_cell_angle_gamma                90
_cell_volume                     11650.9(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            148297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10384
_reflns_number_total             12809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SAINT
_computing_data_collection       APEX
_computing_data_reduction        SAINT
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.148
_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)+47.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(Br2A)
Uanis(C20A) = Uanis(C20)
3. Others
 Fixed Sof: Br2A(0.25) Br1A(0.25) Br1(0.25) Br2(0.25) O10(0.75) O20(0.75)
 O10A(0.75) O20A(0.75) C10A(0.75) C20A(0.75) C20(0.75) C10(0.75)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C64(H64), C55(H55), C17(H17), C67(H67), C52(H52), C37(H37), C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C44(H44), C6(H6), C32(H32), C30(H30), C50(H50), C42(H42), C27(H27),
 C43(H43), C48(H48), C31(H31), C7(H7), C60(H60), C62(H62), C49(H49), C13(H13),
 C14(H14), C15(H15), C61(H61)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C23(H23A,H23B,H23C), C57(H57A,H57B,H57C), C66(H66A,H66B,H66C), C56(H56A,
 H56B,H56C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C69(H69A,H69B,H69C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C18(H18A,H18B,
 H18C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_si'tes_solution_secondary  fmap
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
Re2 Re 1.000000 0.56454(2) 0.750000 0.01991(4) Uani 1 2 d S T P . .
Re1 Re 0.500000 0.56162(2) 0.750000 0.02078(4) Uani 1 2 d S T P . .
Br2A Br 0.97638(17) 0.49643(15) 0.65913(15) 0.0224(3) Uani 0.25 1 d . . . A 1
Br1A Br 0.53938(17) 0.56189(18) 0.65712(14) 0.0170(5) Uani 0.25 1 d . . . B 1
Br1 Br 0.40536(12) 0.56084(16) 0.65752(13) 0.0215(5) Uani 0.25 1 d . . . B 2
Br2 Br 1.02333(8) 0.62962(8) 0.84721(9) 0.0224(3) Uani 0.25 1 d . . . A 2
N2 N 0.500000 0.42807(12) 0.750000 0.0155(6) Uani 1 2 d S T P . .
N3 N 0.86562(9) 0.56592(9) 0.74435(10) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.69525(12) 0.750000 0.0174(6) Uani 1 2 d S T P . .
C3 C 0.91425(11) 0.56515(11) 0.74643(12) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.500000 0.64748(15) 0.750000 0.0175(7) Uani 1 2 d S T P B .
C24 C 0.500000 0.36956(14) 0.750000 0.0145(7) Uani 1 2 d S T P B .
C28 C 0.50712(11) 0.37351(10) 0.63401(12) 0.0158(5) Uani 1 1 d . . . . .
C58 C 0.78107(11) 0.60085(11) 0.62453(13) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.500000 0.47627(15) 0.750000 0.0162(7) Uani 1 2 d S T P B .
C11 C 0.56042(12) 0.74968(10) 0.87103(13) 0.0184(5) Uani 1 1 d . . . . .
C25 C 0.50331(11) 0.34195(11) 0.69335(12) 0.0157(5) Uani 1 1 d . . . . .
C45 C 0.76459(11) 0.58602(10) 0.68461(13) 0.0158(5) Uani 1 1 d . . . . .
C26 C 0.50323(12) 0.28396(11) 0.69418(13) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.505383 0.263890 0.656449 0.024 Uiso 1 1 calc R . . . .
C46 C 0.84068(11) 0.53183(11) 0.86143(13) 0.0178(5) Uani 1 1 d . . . . .
C40 C 0.80727(10) 0.56824(10) 0.74350(13) 0.0152(5) Uani 1 1 d . . . . .
C12 C 0.61889(12) 0.73345(11) 0.88354(14) 0.0218(6) Uani 1 1 d . . . . .
C59 C 0.79551(11) 0.65635(11) 0.61476(14) 0.0200(5) Uani 1 1 d . . . . .
C44 C 0.70709(11) 0.58892(11) 0.68544(13) 0.0182(5) Uani 1 1 d . . . . .
H44 H 0.677039 0.601009 0.646944 0.022 Uiso 1 1 calc R . . . .
C6 C 0.52924(12) 0.83966(11) 0.80798(14) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.549054 0.859879 0.847102 0.025 Uiso 1 1 calc R . . . .
C32 C 0.56488(12) 0.42200(11) 0.57719(14) 0.0214(6) Uani 1 1 d . . . . .
H32 H 0.601524 0.435641 0.575928 0.026 Uiso 1 1 calc R . . . .
C4 C 0.500000 0.75393(14) 0.750000 0.0163(7) Uani 1 2 d S T P B .
C51 C 0.85822(11) 0.47568(11) 0.86488(13) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.46118(13) 0.41210(11) 0.52515(14) 0.0233(6) Uani 1 1 d . . . . .
H30 H 0.427317 0.419056 0.488290 0.028 Uiso 1 1 calc R . . . .
C63 C 0.78312(12) 0.55856(12) 0.57897(13) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.86529(12) 0.56903(12) 0.91440(13) 0.0224(6) Uani 1 1 d . . . . .
C50 C 0.90082(12) 0.45728(13) 0.92285(14) 0.0244(6) Uani 1 1 d . . . . .
H50 H 0.913509 0.419625 0.926055 0.029 Uiso 1 1 calc R . . . .
C42 C 0.73589(11) 0.55588(11) 0.79856(13) 0.0191(5) Uani 1 1 d . . . . .
H42 H 0.725406 0.545542 0.836510 0.023 Uiso 1 1 calc R . . . .
C33 C 0.56176(12) 0.39291(10) 0.63319(13) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.500000 0.25509(15) 0.750000 0.0207(8) Uani 1 2 d S T P . .
H27 H 0.499998 0.215528 0.750000 0.025 Uiso 1 2 calc RS T P . .
C41 C 0.79437(11) 0.55229(10) 0.80050(12) 0.0156(5) Uani 1 1 d . . . . .
C16 C 0.52931(13) 0.73529(12) 0.91519(14) 0.0241(6) Uani 1 1 d . . . . .
C43 C 0.69326(11) 0.57425(11) 0.74217(14) 0.0194(5) Uani 1 1 d . . . . .
H43 H 0.653895 0.576928 0.742074 0.023 Uiso 1 1 calc R . . . .
C48 C 0.90743(13) 0.54820(13) 0.97111(14) 0.0283(7) Uani 1 1 d . . . . .
H48 H 0.924566 0.572436 1.007436 0.034 Uiso 1 1 calc R . . . .
C34 C 0.39620(12) 0.36345(13) 0.58220(14) 0.0255(6) Uani 1 1 d . . . . .
H34 H 0.403170 0.331045 0.613337 0.031 Uiso 1 1 calc R . . . .
C31 C 0.51509(13) 0.43106(11) 0.52369(13) 0.0243(6) Uani 1 1 d . . . . .
H31 H 0.517875 0.450394 0.485752 0.029 Uiso 1 1 calc R . . . .
C29 C 0.45577(12) 0.38294(11) 0.57985(13) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.500000 0.86840(16) 0.750000 0.0229(8) Uani 1 2 d S T P . .
H7 H 0.500001 0.907967 0.750000 0.027 Uiso 1 2 calc RS T P . .
C5 C 0.52980(12) 0.78169(10) 0.80937(13) 0.0178(5) Uani 1 1 d . . . . .
C60 C 0.81257(13) 0.66850(13) 0.55922(14) 0.0260(6) Uani 1 1 d . . . . .
H60 H 0.822351 0.705709 0.551740 0.031 Uiso 1 1 calc R . . . .
C62 C 0.80055(13) 0.57310(13) 0.52440(14) 0.0288(6) Uani 1 1 d . . . . .
H62 H 0.802184 0.545248 0.493235 0.035 Uiso 1 1 calc R . . . .
C35 C 0.35522(14) 0.34379(16) 0.51560(17) 0.0385(8) Uani 1 1 d . . . . .
H35A H 0.345749 0.375130 0.484434 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.319186 0.329227 0.521494 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.374319 0.314353 0.497959 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.79368(13) 0.70242(12) 0.66307(15) 0.0270(6) Uani 1 1 d . . . . .
H64 H 0.777916 0.686255 0.697379 0.032 Uiso 1 1 calc R . . . .
C49 C 0.92458(13) 0.49307(14) 0.97529(14) 0.0281(6) Uani 1 1 d . . . . .
H49 H 0.952902 0.479718 1.014511 0.034 Uiso 1 1 calc R . . . .
C55 C 0.83266(12) 0.43461(12) 0.80835(13) 0.0218(5) Uani 1 1 d . . . . .
H55 H 0.802419 0.454614 0.772084 0.026 Uiso 1 1 calc R . . . .
C13 C 0.64535(13) 0.70105(12) 0.93964(15) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.684795 0.689447 0.948722 0.034 Uiso 1 1 calc R . . . .
C14 C 0.61473(15) 0.68566(14) 0.98217(15) 0.0336(7) Uani 1 1 d . . . . .
H14 H 0.633118 0.663193 1.019829 0.040 Uiso 1 1 calc R . . . .
C17 C 0.65385(13) 0.75014(12) 0.83819(16) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.627272 0.771915 0.800486 0.032 Uiso 1 1 calc R . . . .
C15 C 0.55755(14) 0.70279(13) 0.97015(16) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.537204 0.692171 0.999990 0.037 Uiso 1 1 calc R . . . .
C61 C 0.81544(14) 0.62720(14) 0.51490(15) 0.0303(7) Uani 1 1 d . . . . .
H61 H 0.827731 0.636137 0.477766 0.036 Uiso 1 1 calc R . . . .
C67 C 0.76782(14) 0.49824(12) 0.58881(15) 0.0294(7) Uani 1 1 d . . . . .
H67 H 0.755667 0.496982 0.629696 0.035 Uiso 1 1 calc R . . . .
C52 C 0.84795(14) 0.63032(13) 0.90969(15) 0.0300(7) Uani 1 1 d . . . . .
H52 H 0.809943 0.633723 0.873072 0.036 Uiso 1 1 calc R . . . .
C37 C 0.61762(11) 0.38312(11) 0.69083(13) 0.0196(5) Uani 1 1 d . . . . .
H37 H 0.606408 0.364480 0.727169 0.024 Uiso 1 1 calc R . . . .
C21 C 0.46597(14) 0.75315(13) 0.90227(16) 0.0314(7) Uani 1 1 d . . . . .
H21 H 0.456523 0.781518 0.865923 0.038 Uiso 1 1 calc R . . . .
C36 C 0.36632(15) 0.40879(17) 0.61043(18) 0.0442(9) Uani 1 1 d . . . . .
H36A H 0.391086 0.418488 0.655365 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.328477 0.395094 0.612029 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.360237 0.441863 0.581997 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.64837(12) 0.43777(13) 0.71859(15) 0.0276(6) Uani 1 1 d . . . . .
H39A H 0.659535 0.457221 0.683824 0.041 Uiso 1 1 calc GR . . . .
H39B H 0.683468 0.429763 0.756093 0.041 Uiso 1 1 calc GR . . . .
H39C H 0.621810 0.461308 0.733644 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.65921(13) 0.34406(13) 0.67059(15) 0.0302(7) Uani 1 1 d . . . . .
H38A H 0.638328 0.309955 0.651373 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.692317 0.334625 0.709773 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.673624 0.362576 0.637646 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.42435(15) 0.70390(16) 0.87802(17) 0.0398(8) Uani 1 1 d . . . . .
H23A H 0.430069 0.688129 0.837930 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.383841 0.716680 0.867856 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.432477 0.675346 0.912752 0.060 Uiso 1 1 calc GR . . . .
C57 C 0.87946(14) 0.41297(13) 0.78005(17) 0.0334(7) Uani 1 1 d . . . . .
H57A H 0.897150 0.444362 0.763863 0.050 Uiso 1 1 calc GR . . . .
H57B H 0.861576 0.387382 0.743254 0.050 Uiso 1 1 calc GR . . . .
H57C H 0.909695 0.393271 0.814861 0.050 Uiso 1 1 calc GR . . . .
C66 C 0.85533(15) 0.72457(14) 0.69867(18) 0.0386(8) Uani 1 1 d . . . . .
H66A H 0.880431 0.693849 0.721561 0.058 Uiso 1 1 calc GR . . . .
H66B H 0.853393 0.752920 0.731132 0.058 Uiso 1 1 calc GR . . . .
H66C H 0.871575 0.741105 0.666073 0.058 Uiso 1 1 calc GR . . . .
C56 C 0.80300(14) 0.38516(13) 0.83035(16) 0.0321(7) Uani 1 1 d . . . . .
H56A H 0.832204 0.364042 0.864724 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.785124 0.360935 0.792155 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.772710 0.398894 0.848224 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.45591(17) 0.78034(16) 0.9631(2) 0.0486(10) Uani 1 1 d . . . . .
H22A H 0.465375 0.753630 0.999882 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.414859 0.791593 0.952109 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.481078 0.813186 0.976188 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.67519(16) 0.69968(14) 0.80879(18) 0.0397(8) Uani 1 1 d . . . . .
H19A H 0.700629 0.676936 0.844732 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.697125 0.712220 0.779615 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.641528 0.677442 0.783143 0.060 Uiso 1 1 calc GR . . . .
C69 C 0.82012(19) 0.46041(16) 0.6005(2) 0.0593(12) Uani 1 1 d . . . . .
H69A H 0.831732 0.458840 0.560262 0.089 Uiso 1 1 calc GR . . . .
H69B H 0.809944 0.422926 0.611475 0.089 Uiso 1 1 calc GR . . . .
H69C H 0.852642 0.474901 0.637389 0.089 Uiso 1 1 calc GR . . . .
C53 C 0.8383(2) 0.65316(17) 0.9722(2) 0.0593(12) Uani 1 1 d . . . . .
H53A H 0.808836 0.630620 0.983304 0.089 Uiso 1 1 calc GR . . . .
H53B H 0.824825 0.691813 0.964615 0.089 Uiso 1 1 calc GR . . . .
H53C H 0.875192 0.651771 1.008938 0.089 Uiso 1 1 calc GR . . . .
C68 C 0.7168(2) 0.47653(19) 0.5316(2) 0.0731(15) Uani 1 1 d . . . . .
H68A H 0.682023 0.499287 0.527436 0.110 Uiso 1 1 calc GR . . . .
H68B H 0.708746 0.437752 0.540274 0.110 Uiso 1 1 calc GR . . . .
H68C H 0.726640 0.478561 0.490275 0.110 Uiso 1 1 calc GR . . . .
C65 C 0.75310(16) 0.74994(15) 0.62839(19) 0.0426(9) Uani 1 1 d . . . . .
H65A H 0.768416 0.767361 0.595525 0.064 Uiso 1 1 calc GR . . . .
H65B H 0.751016 0.777743 0.661373 0.064 Uiso 1 1 calc GR . . . .
H65C H 0.713906 0.735116 0.606091 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.70478(17) 0.78817(16) 0.8747(2) 0.0489(10) Uani 1 1 d . . . . .
H18A H 0.689743 0.820746 0.891915 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.725248 0.800394 0.843878 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.731978 0.767750 0.911632 0.073 Uiso 1 1 calc GR . . . .
C54 C 0.8927(2) 0.66602(17) 0.8903(2) 0.0612(12) Uani 1 1 d . . . . .
H54A H 0.930524 0.664023 0.925354 0.092 Uiso 1 1 calc GR . . . .
H54B H 0.879235 0.704776 0.884440 0.092 Uiso 1 1 calc GR . . . .
H54C H 0.896802 0.652112 0.848574 0.092 Uiso 1 1 calc GR . . . .
O10 O 0.55739(15) 0.55805(14) 0.63610(17) 0.0258(7) Uani 0.75 1 d . . . B 2
O20 O 0.97600(15) 0.47528(16) 0.63980(18) 0.0317(9) Uani 0.75 1 d . . . A 2
O10A O 0.37754(16) 0.56254(19) 0.6372(2) 0.0296(9) Uani 0.75 1 d . . . B 1
O20A O 1.03205(14) 0.65356(14) 0.86765(16) 0.0291(7) Uani 0.75 1 d . . . A 1
C10A C 0.4219(5) 0.5614(6) 0.6783(5) 0.030(2) Uani 0.75 1 d . . . B 1
C20A C 1.0200(3) 0.6209(3) 0.8210(3) 0.0238(13) Uani 0.75 1 d . . . A 1
C20 C 0.9811(5) 0.5026(5) 0.6717(5) 0.0238(13) Uani 0.75 1 d . . . A 2
C10 C 0.5384(6) 0.5588(6) 0.6763(4) 0.020(2) Uani 0.75 1 d . . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re2 Br2A 2.454(3) 2_756 ?
Re2 Br2A 2.454(3) . ?
Re2 Br2 2.507(2) 2_756 ?
Re2 Br2 2.506(2) . ?
Re2 C3 2.044(2) . ?
Re2 C3 2.044(2) 2_756 ?
Re2 C20A 1.970(6) 2_756 ?
Re2 C20A 1.970(6) . ?
Re2 C20 2.169(10) 2_756 ?
Re2 C20 2.169(10) . ?
Re1 Br1A 2.443(3) . ?
Re1 Br1A 2.443(3) 2_656 ?
Re1 Br1 2.495(2) 2_656 ?
Re1 Br1 2.495(2) . ?
Re1 C1 2.061(4) . ?
Re1 C2 2.050(4) . ?
Re1 C10A 2.012(8) . ?
Re1 C10A 2.012(8) 2_656 ?
Re1 C10 2.054(10) . ?
Re1 C10 2.054(10) 2_656 ?
N2 C24 1.405(4) . ?
N2 C2 1.157(5) . ?
N3 C3 1.159(3) . ?
N3 C40 1.402(3) . ?
N1 C1 1.147(5) . ?
N1 C4 1.409(4) . ?
C24 C25 1.397(3) . ?
C24 C25 1.397(3) 2_656 ?
C28 C25 1.497(4) . ?
C28 C33 1.402(4) . ?
C28 C29 1.416(4) . ?
C58 C45 1.493(4) . ?
C58 C59 1.409(4) . ?
C58 C63 1.414(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.415(4) . ?
C11 C5 1.496(4) . ?
C25 C26 1.392(3) . ?
C45 C40 1.411(3) . ?
C45 C44 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C46 C51 1.408(4) . ?
C46 C47 1.412(4) . ?
C46 C41 1.499(3) . ?
C40 C41 1.394(3) . ?
C12 C13 1.396(4) . ?
C12 C17 1.519(4) . ?
C59 C60 1.396(4) . ?
C59 C64 1.518(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C6 C5 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(4) . ?
C32 C31 1.384(4) . ?
C4 C5 1.406(3) 2_656 ?
C4 C5 1.406(3) . ?
C51 C50 1.402(4) . ?
C51 C55 1.525(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C30 C29 1.397(4) . ?
C63 C62 1.395(4) . ?
C63 C67 1.525(4) . ?
C47 C48 1.399(4) . ?
C47 C52 1.524(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(3) . ?
C42 C43 1.381(4) . ?
C33 C37 1.524(4) . ?
C27 H27 0.9500 . ?
C16 C15 1.390(4) . ?
C16 C21 1.524(4) . ?
C43 H43 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.381(4) . ?
C34 H34 1.0000 . ?
C34 C29 1.526(4) . ?
C34 C35 1.521(4) . ?
C34 C36 1.528(4) . ?
C31 H31 0.9500 . ?
C7 H7 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.383(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C66 1.534(4) . ?
C64 C65 1.531(4) . ?
C49 H49 0.9500 . ?
C55 H55 1.0000 . ?
C55 C57 1.526(4) . ?
C55 C56 1.533(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.525(4) . ?
C17 C18 1.530(5) . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C67 H67 1.0000 . ?
C67 C69 1.509(5) . ?
C67 C68 1.522(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.519(5) . ?
C52 C54 1.531(5) . ?
C37 H37 1.0000 . ?
C37 C39 1.530(4) . ?
C37 C38 1.530(4) . ?
C21 H21 1.0000 . ?
C21 C23 1.531(5) . ?
C21 C22 1.533(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O10 C10 1.089(10) . ?
O20 C20 0.922(11) . ?
O10A C10A 1.147(8) . ?
O20A C20A 1.223(6) . ?

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
Br2A Re2 Br2A 96.44(18) 2_756 . ?
Br2A Re2 Br2 176.62(8) 2_756 2_756 ?
Br2A Re2 Br2 80.36(11) . 2_756 ?
C3 Re2 Br2A 90.85(12) 2_756 . ?
C3 Re2 Br2A 89.70(12) 2_756 2_756 ?
C3 Re2 Br2A 89.70(12) . . ?
C3 Re2 Br2A 90.85(12) . 2_756 ?
C3 Re2 Br2 90.21(8) . 2_756 ?
C3 Re2 Br2 89.27(8) 2_756 2_756 ?
C3 Re2 Br2 90.22(8) 2_756 . ?
C3 Re2 Br2 89.27(8) . . ?
C3 Re2 C3 179.18(15) 2_756 . ?
C3 Re2 C20 89.9(3) 2_756 . ?
C3 Re2 C20 90.6(3) 2_756 2_756 ?
C3 Re2 C20 89.9(3) . 2_756 ?
C3 Re2 C20 90.6(3) . . ?
C20A Re2 Br2A 85.23(14) . 2_756 ?
C20A Re2 Br2A 178.0(2) 2_756 2_756 ?
C20A Re2 Br2A 85.23(14) 2_756 . ?
C20A Re2 Br2A 178.0(2) . . ?
C20A Re2 Br2 97.95(15) . 2_756 ?
C20A Re2 Br2 5.31(18) 2_756 2_756 ?
C20A Re2 C3 91.33(18) 2_756 2_756 ?
C20A Re2 C3 91.33(18) . . ?
C20A Re2 C3 88.11(18) . 2_756 ?
C20A Re2 C3 88.10(18) 2_756 . ?
C20A Re2 C20A 93.1(3) 2_756 . ?
C20A Re2 C20 178.0(3) 2_756 2_756 ?
C20A Re2 C20 86.8(4) . 2_756 ?
C20 Re2 Br2 175.3(3) . . ?
C20 Re2 Br2 81.9(3) 2_756 . ?
C20 Re2 C20 93.4(7) 2_756 . ?
Br1A Re1 Br1A 179.7(2) . 2_656 ?
Br1A Re1 Br1 98.24(11) . 2_656 ?
Br1A Re1 Br1 81.77(11) 2_656 2_656 ?
C1 Re1 Br1A 89.85(10) . 2_656 ?
C1 Re1 Br1A 89.85(10) . . ?
C1 Re1 Br1 90.43(9) . . ?
C1 Re1 Br1 90.43(9) . 2_656 ?
C2 Re1 Br1A 90.15(10) . 2_656 ?
C2 Re1 Br1A 90.15(10) . . ?
C2 Re1 Br1 89.57(9) . 2_656 ?
C2 Re1 Br1 89.57(9) . . ?
C2 Re1 C1 180.0 . . ?
C2 Re1 C10 88.1(4) . 2_656 ?
C2 Re1 C10 88.1(4) . . ?
C10A Re1 Br1A 95.8(4) . 2_656 ?
C10A Re1 Br1A 84.2(4) 2_656 2_656 ?
C10A Re1 Br1A 95.8(4) 2_656 . ?
C10A Re1 Br1A 84.2(4) . . ?
C10A Re1 Br1 2.5(4) 2_656 2_656 ?
C10A Re1 Br1 177.5(4) . 2_656 ?
C10A Re1 C1 90.1(4) 2_656 . ?
C10A Re1 C1 90.1(4) . . ?
C10A Re1 C2 89.9(4) 2_656 . ?
C10A Re1 C2 89.9(4) . . ?
C10A Re1 C10A 179.7(9) 2_656 . ?
C10A Re1 C10 92.1(5) . 2_656 ?
C10A Re1 C10 87.9(5) 2_656 2_656 ?
C10 Re1 Br1 85.4(4) . . ?
C10 Re1 Br1 94.5(4) 2_656 . ?
C10 Re1 C1 91.9(4) . . ?
C10 Re1 C1 91.9(4) 2_656 . ?
C10 Re1 C10 176.3(8) 2_656 . ?
C2 N2 C24 180.0 . . ?
C3 N3 C40 178.1(3) . . ?
C1 N1 C4 180.0 . . ?
N3 C3 Re2 179.5(2) . . ?
N1 C1 Re1 180.0 . . ?
C25 C24 N2 118.32(16) . . ?
C25 C24 N2 118.33(16) 2_656 . ?
C25 C24 C25 123.3(3) 2_656 . ?
C33 C28 C25 119.1(2) . . ?
C33 C28 C29 121.3(2) . . ?
C29 C28 C25 119.6(2) . . ?
C59 C58 C45 119.7(2) . . ?
C59 C58 C63 121.0(2) . . ?
C63 C58 C45 119.3(2) . . ?
N2 C2 Re1 180.0 . . ?
C12 C11 C16 121.1(3) . . ?
C12 C11 C5 119.7(2) . . ?
C16 C11 C5 119.1(2) . . ?
C24 C25 C28 121.3(2) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C28 121.2(2) . . ?
C40 C45 C58 120.8(2) . . ?
C44 C45 C58 122.2(2) . . ?
C44 C45 C40 117.0(2) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C51 C46 C47 121.4(2) . . ?
C51 C46 C41 119.2(2) . . ?
C47 C46 C41 119.4(2) . . ?
N3 C40 C45 118.1(2) . . ?
C41 C40 N3 118.4(2) . . ?
C41 C40 C45 123.5(2) . . ?
C11 C12 C17 122.1(2) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C17 119.5(3) . . ?
C58 C59 C64 121.9(2) . . ?
C60 C59 C58 118.3(3) . . ?
C60 C59 C64 119.8(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C5 C4 N1 118.30(16) . . ?
C5 C4 N1 118.30(16) 2_656 . ?
C5 C4 C5 123.4(3) . 2_656 ?
C46 C51 C55 122.6(2) . . ?
C50 C51 C46 118.2(3) . . ?
C50 C51 C55 119.3(2) . . ?
C31 C30 H30 119.4 . . ?
C31 C30 C29 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C58 C63 C67 121.8(2) . . ?
C62 C63 C58 118.2(3) . . ?
C62 C63 C67 120.0(3) . . ?
C46 C47 C52 121.4(2) . . ?
C48 C47 C46 117.8(3) . . ?
C48 C47 C52 120.7(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(2) . . ?
C28 C33 C37 122.3(2) . . ?
C32 C33 C28 118.6(2) . . ?
C32 C33 C37 119.2(2) . . ?
C26 C27 C26 120.4(3) 2_656 . ?
C26 C27 H27 119.8 . . ?
C26 C27 H27 119.8 2_656 . ?
C40 C41 C46 122.0(2) . . ?
C40 C41 C42 117.1(2) . . ?
C42 C41 C46 120.9(2) . . ?
C11 C16 C21 121.5(3) . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C21 120.4(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.4 . . ?
C29 C34 H34 107.3 . . ?
C29 C34 C36 111.0(3) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C29 114.0(2) . . ?
C35 C34 C36 109.7(3) . . ?
C36 C34 H34 107.3 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C28 C29 C34 121.0(2) . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C34 121.1(2) . . ?
C6 C7 C6 120.6(4) . 2_656 ?
C6 C7 H7 119.7 . . ?
C6 C7 H7 119.7 2_656 . ?
C6 C5 C11 122.1(2) . . ?
C6 C5 C4 117.1(3) . . ?
C4 C5 C11 120.8(2) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C63 C62 H62 119.4 . . ?
C61 C62 C63 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
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 . . ?
C59 C64 H64 107.9 . . ?
C59 C64 C66 110.8(2) . . ?
C59 C64 C65 111.6(3) . . ?
C66 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C65 C64 C66 110.5(3) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C55 H55 108.1 . . ?
C51 C55 C57 111.4(2) . . ?
C51 C55 C56 111.9(2) . . ?
C57 C55 H55 108.1 . . ?
C57 C55 C56 109.3(3) . . ?
C56 C55 H55 108.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C12 C17 H17 107.6 . . ?
C12 C17 C19 112.1(3) . . ?
C12 C17 C18 110.7(3) . . ?
C19 C17 H17 107.6 . . ?
C19 C17 C18 111.2(3) . . ?
C18 C17 H17 107.6 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
C63 C67 H67 107.3 . . ?
C69 C67 C63 111.6(3) . . ?
C69 C67 H67 107.3 . . ?
C69 C67 C68 110.3(3) . . ?
C68 C67 C63 112.7(3) . . ?
C68 C67 H67 107.3 . . ?
C47 C52 H52 107.1 . . ?
C47 C52 C54 110.9(3) . . ?
C53 C52 C47 113.9(3) . . ?
C53 C52 H52 107.1 . . ?
C53 C52 C54 110.3(3) . . ?
C54 C52 H52 107.1 . . ?
C33 C37 H37 107.6 . . ?
C33 C37 C39 112.0(2) . . ?
C33 C37 C38 111.1(2) . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C39 110.7(2) . . ?
C16 C21 H21 107.5 . . ?
C16 C21 C23 110.8(3) . . ?
C16 C21 C22 112.6(3) . . ?
C23 C21 H21 107.5 . . ?
C23 C21 C22 110.6(3) . . ?
C22 C21 H21 107.5 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10A C10A Re1 178.4(14) . . ?
O20A C20A Re2 176.2(5) . . ?
O20 C20 Re2 175.5(12) . . ?
O10 C10 Re1 178.0(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

