# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2262446'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            jonrap04
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 N3 O6 Re, Br'
_chemical_formula_sum            'C19 H17 Br N3 O6 Re'
_chemical_formula_weight         649.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.2317(2)
_cell_length_b                   10.72530(10)
_cell_length_c                   20.2888(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0680(10)
_cell_angle_gamma                90
_cell_volume                     4092.40(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37721
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.1530
_cell_measurement_theta_min      2.8770
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    14.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.217
_diffrn_reflns_theta_min         2.880
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 120.00   0.50    0.12    --   47.27  72.00 176.00  186
  2  ω     35.00 120.00   0.50    0.12    --   47.27  38.00  90.00  170
  3  ω     32.00 118.00   0.50    0.12    --   47.27  57.00 -90.00  172
  4  ω     42.00 106.00   0.50    0.47    --  113.25 -94.00   0.00  128
  5  ω     42.00 111.00   0.50    0.47    --  113.25-125.00  60.00  138
  6  ω     42.00 111.00   0.50    0.47    --  113.25-125.00-150.00  138
  7  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00-180.00   76
  8  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00-120.00   76
  9  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00 -90.00   76
 10  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00 -60.00   76
 11  ω    -24.00  68.00   0.50    0.12    --   47.27 -72.00  46.00  184
 12  ω     42.00 134.00   0.50    0.47    --  113.25 -72.00  46.00  184
 13  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00  60.00   76
 14  ω     42.00  80.00   0.50    0.47    --  113.25 -61.00  90.00   76
 15  ω     95.00 178.00   0.50    0.47    --  113.25 125.00 120.00  166
 16  ω    100.00 172.00   0.50    0.47    --  113.25  15.00  90.00  144
 17  ω     93.00 178.00   0.50    0.47    --  113.25  72.00 176.00  170
 18  ω     97.00 178.00   0.50    0.47    --  113.25  61.00 120.00  162
 19  ω    100.00 172.00   0.50    0.47    --  113.25  15.00 120.00  144
 20  ω     91.00 178.00   0.50    0.47    --  113.25  77.00 -90.00  174
 21  ω    100.00 172.00   0.50    0.47    --  113.25  15.00 -30.00  144
 22  ω    -68.00  25.00   0.50    0.12    --  -47.27  72.00 176.00  186
 23  ω   -112.00 -19.00   0.50    0.47    --  -91.75  72.00 176.00  186
 24  ω     -3.00  28.00   0.50    0.12    --  -47.27  19.00 -60.00   62
 25  ω    -73.00 -19.00   0.50    0.47    --  -91.75  61.00   0.00  108
 26  ω   -120.00 -27.00   0.50    0.12    --  -47.27 -72.00  46.00  186
 27  ω   -163.00 -71.00   0.50    0.47    --  -91.75 -72.00  46.00  184
 28  ω   -120.00 -73.00   0.50    0.12    --  -47.27-125.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0742625000
_diffrn_orient_matrix_UB_12      -0.0428953000
_diffrn_orient_matrix_UB_13      -0.0373152000
_diffrn_orient_matrix_UB_21      -0.0024610000
_diffrn_orient_matrix_UB_22      0.1076681000
_diffrn_orient_matrix_UB_23      -0.0507475000
_diffrn_orient_matrix_UB_31      0.0344772000
_diffrn_orient_matrix_UB_32      -0.0848047000
_diffrn_orient_matrix_UB_33      -0.0454304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8381
_reflns_number_total             8801
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+18.7825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C23(H23), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C20(H20A,H20B), C22(H22A,H22B),
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.23175(2) 0.74937(2) 0.53447(2) 0.01087(5) Uani 1 1 d . . . . .
O1 O 0.28354(18) 1.1741(3) 0.47677(16) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.253(4) 1.214(7) 0.495(4) 0.05(2) Uiso 1 1 d . . . . .
O2 O 0.40607(17) 0.8862(3) 0.48657(15) 0.0193(6) Uani 1 1 d . . . . .
O3 O 0.31779(15) 0.9773(3) 0.65545(14) 0.0158(6) Uani 1 1 d . . . . .
O4 O 0.09887(15) 0.5848(3) 0.50426(15) 0.0178(6) Uani 1 1 d . . . . .
O5 O 0.14050(15) 0.9344(3) 0.59581(15) 0.0180(6) Uani 1 1 d . . . . .
O6 O 0.17963(17) 0.8327(3) 0.38744(15) 0.0236(7) Uani 1 1 d . . . . .
N1 N 0.33183(17) 0.8622(3) 0.56312(16) 0.0113(6) Uani 1 1 d . . . . .
N2 N 0.30914(18) 0.6273(3) 0.50360(16) 0.0134(6) Uani 1 1 d . . . . .
N3 N 0.27631(18) 0.6843(3) 0.63572(16) 0.0122(6) Uani 1 1 d . . . . .
C1 C 0.2749(2) 1.0451(4) 0.4876(2) 0.0182(8) Uani 1 1 d . . . . .
H1A H 0.275357 0.998143 0.445704 0.022 Uiso 1 1 calc R U . . .
H1B H 0.228718 1.030105 0.500540 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3361(2) 1.0010(4) 0.5442(2) 0.0167(8) Uani 1 1 d . . . . .
C3 C 0.4055(2) 1.0047(4) 0.5188(2) 0.0210(9) Uani 1 1 d . . . . .
H3A H 0.405449 1.073815 0.486493 0.025 Uiso 1 1 calc R U . . .
H3B H 0.447065 1.013901 0.556636 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3911(2) 0.8023(4) 0.5351(2) 0.0135(7) Uani 1 1 d . . . . .
H4 H 0.434169 0.793498 0.572154 0.016 Uiso 1 1 calc R U . . .
C5 C 0.3357(2) 1.0700(4) 0.6103(2) 0.0164(8) Uani 1 1 d . . . . .
H5A H 0.383094 1.106340 0.628988 0.020 Uiso 1 1 calc R U . . .
H5B H 0.300060 1.137849 0.602969 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3507(2) 0.8682(4) 0.63941(19) 0.0131(7) Uani 1 1 d . . . . .
H6 H 0.403434 0.876005 0.654878 0.016 Uiso 1 1 calc R U . . .
C7 C 0.3730(2) 0.6776(4) 0.50233(18) 0.0120(7) Uani 1 1 d . . . . .
C8 C 0.4239(2) 0.6147(4) 0.4757(2) 0.0152(8) Uani 1 1 d . . . . .
H8 H 0.468339 0.652800 0.475226 0.018 Uiso 1 1 calc R U . . .
C9 C 0.4093(2) 0.4958(4) 0.4497(2) 0.0179(8) Uani 1 1 d . . . . .
H9 H 0.442585 0.452557 0.429509 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3444(2) 0.4408(4) 0.4539(2) 0.0184(8) Uani 1 1 d . . . . .
H10 H 0.333728 0.357894 0.438608 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2959(2) 0.5095(4) 0.4807(2) 0.0168(8) Uani 1 1 d . . . . .
H11 H 0.251587 0.472433 0.483064 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3246(2) 0.7592(4) 0.67393(19) 0.0135(8) Uani 1 1 d . . . . .
C13 C 0.3469(2) 0.7426(4) 0.7429(2) 0.0170(8) Uani 1 1 d . . . . .
H13 H 0.379557 0.799083 0.769064 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3208(2) 0.6424(4) 0.7729(2) 0.0185(8) Uani 1 1 d . . . . .
H14 H 0.334231 0.630157 0.820204 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2748(2) 0.5599(4) 0.7332(2) 0.0210(9) Uani 1 1 d . . . . .
H15 H 0.258185 0.488071 0.752566 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2535(2) 0.5837(4) 0.6649(2) 0.0172(8) Uani 1 1 d . . . . .
H16 H 0.221765 0.527315 0.637762 0.021 Uiso 1 1 calc R U . . .
C17 C 0.1503(2) 0.6411(4) 0.5166(2) 0.0159(8) Uani 1 1 d . . . . .
C18 C 0.1738(2) 0.8662(4) 0.5717(2) 0.0152(8) Uani 1 1 d . . . . .
C19 C 0.1988(2) 0.8054(4) 0.4424(2) 0.0154(8) Uani 1 1 d . . . . .
Re2 Re 0.50438(2) 0.36649(2) 0.74455(2) 0.01174(5) Uani 1 1 d . . . . .
O7 O 0.50044(19) -0.0801(3) 0.78023(17) 0.0233(7) Uani 1 1 d . . . . .
H7 H 0.516(3) -0.115(5) 0.754(3) 0.018(14) Uiso 1 1 d . . . . .
O8 O 0.47493(15) 0.2342(3) 0.89435(14) 0.0152(6) Uani 1 1 d . . . . .
O9 O 0.66171(16) 0.1336(3) 0.82784(16) 0.0197(6) Uani 1 1 d . . . . .
O10 O 0.43372(17) 0.5553(3) 0.63833(16) 0.0253(7) Uani 1 1 d . . . . .
O11 O 0.5093(2) 0.2022(3) 0.62157(16) 0.0276(7) Uani 1 1 d . . . . .
O12 O 0.35305(17) 0.2771(3) 0.74706(18) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.56013(18) 0.2480(3) 0.83094(16) 0.0114(6) Uani 1 1 d . . . . .
N5 N 0.50966(17) 0.4883(3) 0.83037(16) 0.0136(6) Uani 1 1 d . . . . .
N6 N 0.61583(17) 0.4188(3) 0.75676(17) 0.0131(6) Uani 1 1 d . . . . .
C20 C 0.5098(2) 0.0489(4) 0.7684(2) 0.0191(8) Uani 1 1 d . . . . .
H20A H 0.463319 0.088564 0.750071 0.023 Uiso 1 1 calc R U . . .
H20B H 0.540722 0.059929 0.735485 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5442(2) 0.1082(4) 0.8357(2) 0.0141(7) Uani 1 1 d . . . . .
C22 C 0.4936(2) 0.1053(4) 0.8858(2) 0.0175(8) Uani 1 1 d . . . . .
H22A H 0.450660 0.055429 0.867363 0.021 Uiso 1 1 calc R U . . .
H22B H 0.517786 0.068781 0.929379 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5386(2) 0.2970(4) 0.89372(19) 0.0136(7) Uani 1 1 d . . . . .
H23 H 0.575144 0.272430 0.934302 0.016 Uiso 1 1 calc R U . . .
C24 C 0.6189(2) 0.0547(4) 0.8611(2) 0.0188(8) Uani 1 1 d . . . . .
H24A H 0.633605 0.061264 0.910763 0.023 Uiso 1 1 calc R U . . .
H24B H 0.621533 -0.033600 0.847626 0.023 Uiso 1 1 calc R U . . .
C25 C 0.6400(2) 0.2541(4) 0.8415(2) 0.0147(8) Uani 1 1 d . . . . .
H25 H 0.659827 0.273256 0.890020 0.018 Uiso 1 1 calc R U . . .
C26 C 0.5313(2) 0.4362(4) 0.89148(19) 0.0126(7) Uani 1 1 d . . . . .
C27 C 0.5471(2) 0.5063(4) 0.9499(2) 0.0166(8) Uani 1 1 d . . . . .
H27 H 0.566467 0.467993 0.991921 0.020 Uiso 1 1 calc R U . . .
C28 C 0.5340(2) 0.6334(4) 0.9460(2) 0.0182(8) Uani 1 1 d . . . . .
H28 H 0.541538 0.682758 0.985739 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5099(2) 0.6878(4) 0.8833(2) 0.0179(8) Uani 1 1 d . . . . .
H29 H 0.499625 0.774426 0.879340 0.022 Uiso 1 1 calc R U . . .
C30 C 0.5013(2) 0.6123(4) 0.8267(2) 0.0156(8) Uani 1 1 d . . . . .
H30 H 0.488904 0.650167 0.783488 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6654(2) 0.3516(4) 0.7994(2) 0.0146(7) Uani 1 1 d . . . . .
C32 C 0.7379(2) 0.3765(4) 0.8085(2) 0.0174(8) Uani 1 1 d . . . . .
H32 H 0.771568 0.328101 0.838870 0.021 Uiso 1 1 calc R U . . .
C33 C 0.7599(2) 0.4730(4) 0.7724(2) 0.0216(9) Uani 1 1 d . . . . .
H33 H 0.809147 0.489818 0.776455 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7091(2) 0.5449(4) 0.7303(2) 0.0228(9) Uani 1 1 d . . . . .
H34 H 0.722929 0.613467 0.706290 0.027 Uiso 1 1 calc R U . . .
C35 C 0.6381(2) 0.5148(4) 0.7239(2) 0.0182(8) Uani 1 1 d . . . . .
H35 H 0.603527 0.564134 0.695069 0.022 Uiso 1 1 calc R U . . .
C36 C 0.4614(2) 0.4869(4) 0.6781(2) 0.0159(8) Uani 1 1 d . . . . .
C37 C 0.5083(2) 0.2599(4) 0.6686(2) 0.0188(8) Uani 1 1 d . . . . .
C38 C 0.4087(2) 0.3106(4) 0.7459(2) 0.0165(8) Uani 1 1 d . . . . .
Br1 Br 0.16728(2) 1.28919(4) 0.55181(2) 0.02196(10) Uani 1 1 d . . . . .
Br2 Br 0.56354(2) -0.18844(4) 0.65744(2) 0.02283(10) Uani 1 1 d . . . . .


_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 N1 2.245(3) . ?
Re1 N2 2.171(3) . ?
Re1 N3 2.169(3) . ?
Re1 C17 1.923(4) . ?
Re1 C18 1.933(4) . ?
Re1 C19 1.938(4) . ?
O1 H1 0.86(8) . ?
O1 C1 1.416(5) . ?
O2 C3 1.430(5) . ?
O2 C4 1.407(5) . ?
O3 C5 1.441(5) . ?
O3 C6 1.401(5) . ?
O4 C17 1.141(5) . ?
O5 C18 1.146(5) . ?
O6 C19 1.137(5) . ?
N1 C2 1.544(5) . ?
N1 C4 1.518(5) . ?
N1 C6 1.516(5) . ?
N2 C7 1.346(5) . ?
N2 C11 1.351(5) . ?
N3 C12 1.344(5) . ?
N3 C16 1.347(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.537(6) . ?
C2 C3 1.528(6) . ?
C2 C5 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C7 1.502(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C12 1.502(5) . ?
C7 C8 1.388(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
Re2 N4 2.248(3) . ?
Re2 N5 2.162(3) . ?
Re2 N6 2.179(3) . ?
Re2 C36 1.924(4) . ?
Re2 C37 1.933(4) . ?
Re2 C38 1.941(4) . ?
O7 H7 0.77(6) . ?
O7 C20 1.422(5) . ?
O8 C22 1.448(5) . ?
O8 C23 1.399(5) . ?
O9 C24 1.444(5) . ?
O9 C25 1.403(5) . ?
O10 C36 1.137(5) . ?
O11 C37 1.141(6) . ?
O12 C38 1.133(5) . ?
N4 C21 1.538(5) . ?
N4 C23 1.514(5) . ?
N4 C25 1.508(5) . ?
N5 C26 1.344(5) . ?
N5 C30 1.341(5) . ?
N6 C31 1.353(5) . ?
N6 C35 1.344(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(6) . ?
C21 C22 1.546(5) . ?
C21 C24 1.532(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C26 1.500(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C31 1.495(6) . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(6) . ?
C35 H35 0.9500 . ?

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
N2 Re1 N1 78.31(12) . . ?
N3 Re1 N1 77.33(12) . . ?
N3 Re1 N2 85.42(12) . . ?
C17 Re1 N1 174.35(15) . . ?
C17 Re1 N2 99.31(15) . . ?
C17 Re1 N3 97.44(15) . . ?
C17 Re1 C18 87.22(16) . . ?
C17 Re1 C19 85.15(17) . . ?
C18 Re1 N1 94.75(14) . . ?
C18 Re1 N2 171.94(15) . . ?
C18 Re1 N3 89.08(14) . . ?
C18 Re1 C19 94.41(17) . . ?
C19 Re1 N1 99.95(14) . . ?
C19 Re1 N2 90.86(15) . . ?
C19 Re1 N3 175.76(15) . . ?
C1 O1 H1 108(5) . . ?
C4 O2 C3 103.0(3) . . ?
C6 O3 C5 104.4(3) . . ?
C2 N1 Re1 122.9(2) . . ?
C4 N1 Re1 110.2(2) . . ?
C4 N1 C2 103.4(3) . . ?
C6 N1 Re1 107.3(2) . . ?
C6 N1 C2 101.5(3) . . ?
C6 N1 C4 111.2(3) . . ?
C7 N2 Re1 116.5(3) . . ?
C7 N2 C11 118.4(3) . . ?
C11 N2 Re1 124.8(3) . . ?
C12 N3 Re1 116.3(3) . . ?
C12 N3 C16 118.3(3) . . ?
C16 N3 Re1 125.0(3) . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
O1 C1 C2 108.7(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C1 C2 N1 114.2(3) . . ?
C3 C2 N1 101.8(3) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 C5 116.5(4) . . ?
C5 C2 N1 103.7(3) . . ?
C5 C2 C1 111.2(3) . . ?
O2 C3 C2 102.8(3) . . ?
O2 C3 H3A 111.2 . . ?
O2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O2 C4 N1 105.7(3) . . ?
O2 C4 H4 109.1 . . ?
O2 C4 C7 108.8(3) . . ?
N1 C4 H4 109.1 . . ?
C7 C4 N1 114.8(3) . . ?
C7 C4 H4 109.1 . . ?
O3 C5 C2 105.6(3) . . ?
O3 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
C2 C5 H5A 110.6 . . ?
C2 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
O3 C6 N1 104.4(3) . . ?
O3 C6 H6 109.6 . . ?
O3 C6 C12 109.3(3) . . ?
N1 C6 H6 109.6 . . ?
C12 C6 N1 114.3(3) . . ?
C12 C6 H6 109.6 . . ?
N2 C7 C4 118.5(3) . . ?
N2 C7 C8 122.2(4) . . ?
C8 C7 C4 119.3(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 122.5(4) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 C6 117.0(3) . . ?
N3 C12 C13 122.4(4) . . ?
C13 C12 C6 120.5(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
N3 C16 C15 122.2(4) . . ?
N3 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O4 C17 Re1 174.7(4) . . ?
O5 C18 Re1 177.9(4) . . ?
O6 C19 Re1 176.9(4) . . ?
N5 Re2 N4 77.25(12) . . ?
N5 Re2 N6 82.74(12) . . ?
N6 Re2 N4 76.08(12) . . ?
C36 Re2 N4 172.29(15) . . ?
C36 Re2 N5 95.72(15) . . ?
C36 Re2 N6 100.09(15) . . ?
C36 Re2 C37 85.47(18) . . ?
C36 Re2 C38 87.00(17) . . ?
C37 Re2 N4 101.27(15) . . ?
C37 Re2 N5 175.10(15) . . ?
C37 Re2 N6 92.38(16) . . ?
C37 Re2 C38 91.37(18) . . ?
C38 Re2 N4 96.50(14) . . ?
C38 Re2 N5 93.44(15) . . ?
C38 Re2 N6 172.21(15) . . ?
C20 O7 H7 106(4) . . ?
C23 O8 C22 102.6(3) . . ?
C25 O9 C24 103.0(3) . . ?
C21 N4 Re2 122.1(2) . . ?
C23 N4 Re2 106.8(2) . . ?
C23 N4 C21 101.1(3) . . ?
C25 N4 Re2 113.1(2) . . ?
C25 N4 C21 104.2(3) . . ?
C25 N4 C23 108.4(3) . . ?
C26 N5 Re2 116.4(3) . . ?
C30 N5 Re2 124.8(3) . . ?
C30 N5 C26 118.3(3) . . ?
C31 N6 Re2 118.7(3) . . ?
C35 N6 Re2 123.3(3) . . ?
C35 N6 C31 118.0(3) . . ?
O7 C20 H20A 110.2 . . ?
O7 C20 H20B 110.2 . . ?
O7 C20 C21 107.5(3) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
N4 C21 C22 102.8(3) . . ?
C20 C21 N4 113.8(3) . . ?
C20 C21 C22 111.4(3) . . ?
C20 C21 C24 110.2(3) . . ?
C24 C21 N4 101.6(3) . . ?
C24 C21 C22 116.5(3) . . ?
O8 C22 C21 105.4(3) . . ?
O8 C22 H22A 110.7 . . ?
O8 C22 H22B 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O8 C23 N4 103.6(3) . . ?
O8 C23 H23 109.4 . . ?
O8 C23 C26 113.8(3) . . ?
N4 C23 H23 109.4 . . ?
C26 C23 N4 111.1(3) . . ?
C26 C23 H23 109.4 . . ?
O9 C24 C21 102.1(3) . . ?
O9 C24 H24A 111.3 . . ?
O9 C24 H24B 111.3 . . ?
C21 C24 H24A 111.3 . . ?
C21 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
O9 C25 N4 105.5(3) . . ?
O9 C25 H25 108.4 . . ?
O9 C25 C31 112.7(3) . . ?
N4 C25 H25 108.4 . . ?
C31 C25 N4 113.2(3) . . ?
C31 C25 H25 108.4 . . ?
N5 C26 C23 116.8(3) . . ?
N5 C26 C27 122.4(4) . . ?
C27 C26 C23 120.9(4) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.2(4) . . ?
C30 C29 H29 120.9 . . ?
N5 C30 C29 122.7(4) . . ?
N5 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N6 C31 C25 117.9(3) . . ?
N6 C31 C32 122.2(4) . . ?
C32 C31 C25 119.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
N6 C35 C34 122.9(4) . . ?
N6 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O10 C36 Re2 177.4(4) . . ?
O11 C37 Re2 176.4(4) . . ?
O12 C38 Re2 179.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Br1 0.86(8) 2.35(8) 3.204(4) 170(7) . yes
O7 H7 Br2 0.77(6) 2.45(6) 3.208(4) 169(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C2 C1 -17.2(4) . . . . ?
Re1 N1 C2 C3 -134.7(3) . . . . ?
Re1 N1 C2 C5 104.0(3) . . . . ?
Re1 N1 C4 O2 113.5(3) . . . . ?
Re1 N1 C4 C7 -6.4(4) . . . . ?
Re1 N1 C6 O3 -92.0(3) . . . . ?
Re1 N1 C6 C12 27.4(4) . . . . ?
Re1 N2 C7 C4 12.4(4) . . . . ?
Re1 N2 C7 C8 -171.8(3) . . . . ?
Re1 N2 C11 C10 171.9(3) . . . . ?
Re1 N3 C12 C6 -9.4(4) . . . . ?
Re1 N3 C12 C13 166.9(3) . . . . ?
Re1 N3 C16 C15 -167.8(3) . . . . ?
O1 C1 C2 N1 177.9(3) . . . . ?
O1 C1 C2 C3 -69.0(4) . . . . ?
O1 C1 C2 C5 60.9(4) . . . . ?
O2 C4 C7 N2 -121.7(4) . . . . ?
O2 C4 C7 C8 62.4(5) . . . . ?
O3 C6 C12 N3 103.2(4) . . . . ?
O3 C6 C12 C13 -73.2(5) . . . . ?
N1 C2 C3 O2 35.0(4) . . . . ?
N1 C2 C5 O3 -10.9(4) . . . . ?
N1 C4 C7 N2 -3.5(5) . . . . ?
N1 C4 C7 C8 -179.4(3) . . . . ?
N1 C6 C12 N3 -13.4(5) . . . . ?
N1 C6 C12 C13 170.2(3) . . . . ?
N2 C7 C8 C9 -0.4(6) . . . . ?
N3 C12 C13 C14 2.8(6) . . . . ?
C1 C2 C3 O2 -86.1(4) . . . . ?
C1 C2 C5 O3 112.3(4) . . . . ?
C2 N1 C4 O2 -19.5(4) . . . . ?
C2 N1 C4 C7 -139.4(3) . . . . ?
C2 N1 C6 O3 38.1(4) . . . . ?
C2 N1 C6 C12 157.4(3) . . . . ?
C3 O2 C4 N1 43.0(4) . . . . ?
C3 O2 C4 C7 166.8(3) . . . . ?
C3 C2 C5 O3 -121.8(4) . . . . ?
C4 O2 C3 C2 -49.0(4) . . . . ?
C4 N1 C2 C1 108.0(4) . . . . ?
C4 N1 C2 C3 -9.5(4) . . . . ?
C4 N1 C2 C5 -130.8(3) . . . . ?
C4 N1 C6 O3 147.5(3) . . . . ?
C4 N1 C6 C12 -93.2(4) . . . . ?
C4 C7 C8 C9 175.4(4) . . . . ?
C5 O3 C6 N1 -46.7(4) . . . . ?
C5 O3 C6 C12 -169.4(3) . . . . ?
C5 C2 C3 O2 147.0(4) . . . . ?
C6 O3 C5 C2 35.7(4) . . . . ?
C6 N1 C2 C1 -136.7(3) . . . . ?
C6 N1 C2 C3 105.9(3) . . . . ?
C6 N1 C2 C5 -15.5(4) . . . . ?
C6 N1 C4 O2 -127.7(3) . . . . ?
C6 N1 C4 C7 112.4(4) . . . . ?
C6 C12 C13 C14 179.0(4) . . . . ?
C7 N2 C11 C10 -2.4(6) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
C8 C9 C10 C11 3.2(6) . . . . ?
C9 C10 C11 N2 -0.7(6) . . . . ?
C11 N2 C7 C4 -172.9(3) . . . . ?
C11 N2 C7 C8 2.9(6) . . . . ?
C12 N3 C16 C15 4.0(6) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C13 C14 C15 C16 -3.2(6) . . . . ?
C14 C15 C16 N3 0.3(6) . . . . ?
C16 N3 C12 C6 178.1(3) . . . . ?
C16 N3 C12 C13 -5.6(6) . . . . ?
Re2 N4 C21 C20 20.8(4) . . . . ?
Re2 N4 C21 C22 -99.9(3) . . . . ?
Re2 N4 C21 C24 139.2(3) . . . . ?
Re2 N4 C23 O8 86.0(3) . . . . ?
Re2 N4 C23 C26 -36.5(3) . . . . ?
Re2 N4 C25 O9 -115.0(3) . . . . ?
Re2 N4 C25 C31 8.7(4) . . . . ?
Re2 N5 C26 C23 -9.0(4) . . . . ?
Re2 N5 C26 C27 170.3(3) . . . . ?
Re2 N5 C30 C29 -175.4(3) . . . . ?
Re2 N6 C31 C25 -6.6(5) . . . . ?
Re2 N6 C31 C32 178.0(3) . . . . ?
Re2 N6 C35 C34 -177.9(3) . . . . ?
O7 C20 C21 N4 178.1(3) . . . . ?
O7 C20 C21 C22 -66.1(4) . . . . ?
O7 C20 C21 C24 64.8(4) . . . . ?
O8 C23 C26 N5 -84.7(4) . . . . ?
O8 C23 C26 C27 96.0(4) . . . . ?
O9 C25 C31 N6 117.9(4) . . . . ?
O9 C25 C31 C32 -66.5(5) . . . . ?
N4 C21 C22 O8 10.4(4) . . . . ?
N4 C21 C24 O9 -35.0(4) . . . . ?
N4 C23 C26 N5 31.8(5) . . . . ?
N4 C23 C26 C27 -147.5(4) . . . . ?
N4 C25 C31 N6 -1.8(5) . . . . ?
N4 C25 C31 C32 173.8(4) . . . . ?
N5 C26 C27 C28 5.9(6) . . . . ?
N6 C31 C32 C33 -0.2(6) . . . . ?
C20 C21 C22 O8 -112.0(4) . . . . ?
C20 C21 C24 O9 86.0(4) . . . . ?
C21 N4 C23 O8 -42.7(3) . . . . ?
C21 N4 C23 C26 -165.2(3) . . . . ?
C21 N4 C25 O9 19.7(4) . . . . ?
C21 N4 C25 C31 143.4(3) . . . . ?
C22 O8 C23 N4 50.6(3) . . . . ?
C22 O8 C23 C26 171.3(3) . . . . ?
C22 C21 C24 O9 -145.8(4) . . . . ?
C23 O8 C22 C21 -37.6(4) . . . . ?
C23 N4 C21 C20 138.9(3) . . . . ?
C23 N4 C21 C22 18.2(4) . . . . ?
C23 N4 C21 C24 -102.7(3) . . . . ?
C23 N4 C25 O9 126.7(3) . . . . ?
C23 N4 C25 C31 -109.6(4) . . . . ?
C23 C26 C27 C28 -174.8(4) . . . . ?
C24 O9 C25 N4 -43.2(4) . . . . ?
C24 O9 C25 C31 -167.3(3) . . . . ?
C24 C21 C22 O8 120.4(4) . . . . ?
C25 O9 C24 C21 49.2(4) . . . . ?
C25 N4 C21 C20 -108.7(4) . . . . ?
C25 N4 C21 C22 130.6(3) . . . . ?
C25 N4 C21 C24 9.7(4) . . . . ?
C25 N4 C23 O8 -151.8(3) . . . . ?
C25 N4 C23 C26 85.6(4) . . . . ?
C25 C31 C32 C33 -175.6(4) . . . . ?
C26 N5 C30 C29 -3.9(6) . . . . ?
C26 C27 C28 C29 -4.1(6) . . . . ?
C27 C28 C29 C30 -1.4(6) . . . . ?
C28 C29 C30 N5 5.6(6) . . . . ?
C30 N5 C26 C23 178.7(3) . . . . ?
C30 N5 C26 C27 -2.0(6) . . . . ?
C31 N6 C35 C34 2.2(6) . . . . ?
C31 C32 C33 C34 2.4(7) . . . . ?
C32 C33 C34 C35 -2.3(7) . . . . ?
C33 C34 C35 N6 0.0(7) . . . . ?
C35 N6 C31 C25 173.4(4) . . . . ?
C35 N6 C31 C32 -2.1(6) . . . . ?

_olex2_submission_original_sample_id jonrap04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.869
#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/diethyl ether'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2262447'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;



_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            jonrap11
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N3 O6 Re, C4 H8 O'
_chemical_formula_sum            'C23 H24 N3 O7 Re'
_chemical_formula_weight         640.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.08410(10)
_cell_length_b                   10.35030(10)
_cell_length_c                   15.17250(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0510(10)
_cell_angle_gamma                90
_cell_volume                     2199.44(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26456
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.8450
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    11.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.318
_diffrn_reflns_theta_min         4.074
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.05    --   47.28  77.00-150.00  190
  2  ω     32.00 120.00   0.50    0.05    --   47.28  57.00   0.00  176
  3  ω     34.00 120.00   0.50    0.05    --   47.28  47.00  79.00  172
  4  ω     29.00 120.00   0.50    0.05    --   47.28  66.00 109.24  182
  5  ω     25.00 120.00   0.50    0.05    --   47.28  77.00 150.00  190
  6  ω     91.00 178.00   0.50    0.05    --  113.25  77.00  30.00  174
  7  ω    100.00 178.00   0.50    0.05    --  113.25  47.00  79.00  156
  8  ω    101.00 178.00   0.50    0.05    --  113.25  45.00 120.00  154
  9  ω    101.00 178.00   0.50    0.05    --  113.25  45.00 150.00  154
 10  ω     97.00 178.00   0.50    0.05    --  113.25  61.00   0.00  162
 11  ω    100.00 178.00   0.50    0.05    --  113.25  15.00 -30.00  156
 12  ω    101.00 178.00   0.50    0.05    --  113.25  45.00-120.00  154
 13  ω    100.00 178.00   0.50    0.05    --  113.25  15.00-150.00  156
 14  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00 -60.00   68
 15  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00-180.00   68
 16  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00-150.00   68
 17  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00-120.00   68
 18  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00  60.00   68
 19  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00 120.00   68
 20  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00 150.00   68
 21  ω     42.00  76.00   0.50    0.05    --  113.25 -61.00  90.00   68
 22  ω     42.00 106.00   0.50    0.05    --  113.25 -94.00  30.00  128
 23  ω     43.00 105.00   0.50    0.05    --  113.25 -96.00 171.02  124
 24  ω     43.00 106.00   0.50    0.05    --  113.25-101.00 -29.89  126
 25  ω     42.00 106.00   0.50    0.05    --  113.25 -94.00 -60.00  128
 26  ω     42.00 106.00   0.50    0.05    --  113.25 -94.00-150.00  128
 27  ω     34.00  93.00   0.50    0.05    --   47.28-125.00-150.00  118
 28  ω    -24.00  54.00   0.50    0.05    --   47.28 -47.00 -68.00  156
 29  ω    -27.00  18.00   0.50    0.05    --   47.28 -19.00 -60.00   90
 30  ω    -27.00  18.00   0.50    0.05    --   47.28 -19.00 120.00   90
 31  ω    -50.00  25.00   0.50    0.05    --  -47.28  47.00  79.00  150
 32  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00 -60.00   84
 33  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00-120.00   84
 34  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00-150.00   84
 35  ω    -47.00 -20.00   0.50    0.05    --  -91.75  45.00-150.00   54
 36  ω    -50.00 -19.00   0.50    0.05    --  -91.75  47.00  79.00   62
 37  ω   -119.00 -34.00   0.50    0.05    --  -47.28 -47.00 -68.00  170
 38  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00 -90.00  174
 39  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00-150.00  174
 40  ω   -163.00-114.00   0.50    0.05    --  -91.75 -76.00-110.93   98
 41  ω   -163.00 -79.00   0.50    0.05    --  -91.75 -47.00 -68.00  168
 42  ω   -163.00 -69.00   0.50    0.05    --  -91.75 -76.00  -6.36  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0595442000
_diffrn_orient_matrix_UB_12      -0.0860012000
_diffrn_orient_matrix_UB_13      0.0677754000
_diffrn_orient_matrix_UB_21      0.0791946000
_diffrn_orient_matrix_UB_22      -0.0082715000
_diffrn_orient_matrix_UB_23      -0.0624756000
_diffrn_orient_matrix_UB_31      0.0477767000
_diffrn_orient_matrix_UB_32      0.1212328000
_diffrn_orient_matrix_UB_33      0.0438660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4660
_reflns_number_total             4762
_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       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+8.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74544(2) 0.39675(2) 0.43595(2) 0.00995(5) Uani 1 1 d . . . . .
O1 O 0.85119(16) 0.3439(2) 0.35530(15) 0.0138(5) Uani 1 1 d . . . . .
O2 O 0.63912(17) 0.0722(2) 0.35266(15) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.78255(18) 0.6863(2) 0.41972(16) 0.0178(5) Uani 1 1 d . . . . .
O5 O 0.60325(18) 0.4586(2) 0.57138(16) 0.0193(5) Uani 1 1 d . . . . .
O3 O 0.86620(17) 0.0306(2) 0.50597(15) 0.0143(5) Uani 1 1 d . . . . .
O6 O 0.57859(18) 0.4324(3) 0.29048(16) 0.0211(5) Uani 1 1 d . . . . .
N1 N 0.75185(19) 0.1780(3) 0.44817(17) 0.0115(5) Uani 1 1 d . . . . .
N2 N 0.5942(2) 0.1306(3) 0.57749(18) 0.0153(6) Uani 1 1 d . . . . .
N3 N 0.86321(19) 0.3671(3) 0.53881(17) 0.0104(5) Uani 1 1 d . . . . .
C1 C 0.8243(2) 0.2320(3) 0.3082(2) 0.0142(6) Uani 1 1 d . . . . .
H1A H 0.876488 0.204804 0.273382 0.017 Uiso 1 1 calc R U . . .
H1B H 0.767100 0.249880 0.266251 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8023(2) 0.1233(3) 0.3708(2) 0.0126(6) Uani 1 1 d . . . . .
C3 C 0.7286(2) 0.0276(3) 0.3265(2) 0.0150(6) Uani 1 1 d . . . . .
H3A H 0.728246 0.029568 0.261229 0.018 Uiso 1 1 calc R U . . .
H3B H 0.742476 -0.061509 0.347752 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6622(2) 0.0934(3) 0.4435(2) 0.0131(6) Uani 1 1 d . . . . .
H4 H 0.680960 0.008451 0.471561 0.016 Uiso 1 1 calc R U . . .
C5 C 0.8910(2) 0.0599(3) 0.4186(2) 0.0149(6) Uani 1 1 d . . . . .
H5A H 0.907377 -0.019911 0.387599 0.018 Uiso 1 1 calc R U . . .
H5B H 0.946164 0.119615 0.421695 0.018 Uiso 1 1 calc R U . . .
C6 C 0.8139(2) 0.1399(3) 0.5298(2) 0.0118(6) Uani 1 1 d . . . . .
H6 H 0.772200 0.113348 0.576004 0.014 Uiso 1 1 calc R U . . .
C7 C 0.5806(2) 0.1457(3) 0.4886(2) 0.0119(6) Uani 1 1 d . . . . .
C8 C 0.4987(2) 0.1966(3) 0.4441(2) 0.0164(7) Uani 1 1 d . . . . .
H8 H 0.492589 0.205464 0.381401 0.020 Uiso 1 1 calc R U . . .
C9 C 0.4255(3) 0.2345(3) 0.4928(2) 0.0174(7) Uani 1 1 d . . . . .
H9 H 0.367955 0.269653 0.464177 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4380(3) 0.2201(3) 0.5842(2) 0.0185(7) Uani 1 1 d . . . . .
H10 H 0.389316 0.245684 0.619403 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5225(3) 0.1678(4) 0.6232(2) 0.0182(7) Uani 1 1 d . . . . .
H11 H 0.530225 0.157790 0.685808 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8801(2) 0.2463(3) 0.5675(2) 0.0113(6) Uani 1 1 d . . . . .
C13 C 0.9531(2) 0.2173(3) 0.6334(2) 0.0142(6) Uani 1 1 d . . . . .
H13 H 0.962939 0.130960 0.653615 0.017 Uiso 1 1 calc R U . . .
C14 C 1.0114(2) 0.3158(3) 0.6690(2) 0.0168(7) Uani 1 1 d . . . . .
H14 H 1.061475 0.297844 0.714367 0.020 Uiso 1 1 calc R U . . .
C15 C 0.9961(2) 0.4408(3) 0.6382(2) 0.0151(6) Uani 1 1 d . . . . .
H15 H 1.036265 0.509557 0.660766 0.018 Uiso 1 1 calc R U . . .
C16 C 0.9207(2) 0.4632(3) 0.5734(2) 0.0143(6) Uani 1 1 d . . . . .
H16 H 0.909094 0.548884 0.552626 0.017 Uiso 1 1 calc R U . . .
C17 C 0.7669(2) 0.5775(3) 0.4265(2) 0.0131(6) Uani 1 1 d . . . . .
C18 C 0.6555(2) 0.4347(3) 0.5213(2) 0.0149(6) Uani 1 1 d . . . . .
C19 C 0.6412(3) 0.4160(3) 0.3445(2) 0.0158(7) Uani 1 1 d . . . . .
O7 O 0.7834(2) 0.6780(3) 0.64457(19) 0.0289(6) Uani 1 1 d . . . . .
C20 C 0.7306(3) 0.7068(4) 0.7175(3) 0.0263(8) Uani 1 1 d . . . . .
H20A H 0.759740 0.664396 0.772307 0.032 Uiso 1 1 calc R U . . .
H20B H 0.663624 0.677184 0.705340 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7349(3) 0.8534(4) 0.7269(3) 0.0285(9) Uani 1 1 d . . . . .
H21A H 0.688255 0.896479 0.683133 0.034 Uiso 1 1 calc R U . . .
H21B H 0.724001 0.881346 0.787383 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8372(3) 0.8789(4) 0.7078(2) 0.0229(8) Uani 1 1 d . . . . .
H22A H 0.882013 0.871040 0.762322 0.027 Uiso 1 1 calc R U . . .
H22B H 0.843533 0.966187 0.682305 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8558(3) 0.7744(4) 0.6409(3) 0.0246(8) Uani 1 1 d . . . . .
H23A H 0.852939 0.811552 0.580526 0.030 Uiso 1 1 calc R U . . .
H23B H 0.919872 0.736034 0.656006 0.030 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 O1 2.097(2) . ?
Re1 N1 2.273(3) . ?
Re1 N3 2.176(3) . ?
Re1 C17 1.903(3) . ?
Re1 C18 1.945(3) . ?
Re1 C19 1.922(4) . ?
O1 C1 1.392(4) . ?
O2 C3 1.437(4) . ?
O2 C4 1.400(4) . ?
O4 C17 1.154(4) . ?
O5 C18 1.139(4) . ?
O3 C5 1.438(4) . ?
O3 C6 1.417(4) . ?
O6 C19 1.151(4) . ?
N1 C2 1.542(4) . ?
N1 C4 1.532(4) . ?
N1 C6 1.491(4) . ?
N2 C7 1.351(4) . ?
N2 C11 1.340(4) . ?
N3 C12 1.337(4) . ?
N3 C16 1.353(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(4) . ?
C2 C3 1.537(5) . ?
C2 C5 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C7 1.499(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C12 1.515(4) . ?
C7 C8 1.378(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
O7 C20 1.429(5) . ?
O7 C23 1.433(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
O1 Re1 N1 76.30(9) . . ?
O1 Re1 N3 81.22(9) . . ?
N3 Re1 N1 77.32(10) . . ?
C17 Re1 O1 94.85(11) . . ?
C17 Re1 N1 168.62(12) . . ?
C17 Re1 N3 94.45(12) . . ?
C17 Re1 C18 88.34(14) . . ?
C17 Re1 C19 87.64(14) . . ?
C18 Re1 O1 173.54(12) . . ?
C18 Re1 N1 99.79(12) . . ?
C18 Re1 N3 92.95(12) . . ?
C19 Re1 O1 98.12(12) . . ?
C19 Re1 N1 100.54(12) . . ?
C19 Re1 N3 177.85(12) . . ?
C19 Re1 C18 87.61(14) . . ?
C1 O1 Re1 110.19(19) . . ?
C4 O2 C3 101.7(2) . . ?
C6 O3 C5 104.5(2) . . ?
C2 N1 Re1 108.74(18) . . ?
C4 N1 Re1 122.71(19) . . ?
C4 N1 C2 101.5(2) . . ?
C6 N1 Re1 110.23(19) . . ?
C6 N1 C2 104.9(2) . . ?
C6 N1 C4 107.2(2) . . ?
C11 N2 C7 116.7(3) . . ?
C12 N3 Re1 117.4(2) . . ?
C12 N3 C16 118.9(3) . . ?
C16 N3 Re1 123.7(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.8(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 N1 110.1(3) . . ?
C1 C2 C3 112.0(3) . . ?
C3 C2 N1 103.0(2) . . ?
C5 C2 N1 102.5(2) . . ?
C5 C2 C1 113.8(3) . . ?
C5 C2 C3 114.4(3) . . ?
O2 C3 C2 104.1(3) . . ?
O2 C3 H3A 110.9 . . ?
O2 C3 H3B 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
O2 C4 N1 103.9(2) . . ?
O2 C4 H4 107.7 . . ?
O2 C4 C7 113.3(3) . . ?
N1 C4 H4 107.7 . . ?
C7 C4 N1 116.1(3) . . ?
C7 C4 H4 107.7 . . ?
O3 C5 C2 105.2(2) . . ?
O3 C5 H5A 110.7 . . ?
O3 C5 H5B 110.7 . . ?
C2 C5 H5A 110.7 . . ?
C2 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O3 C6 N1 105.9(2) . . ?
O3 C6 H6 108.6 . . ?
O3 C6 C12 111.2(3) . . ?
N1 C6 H6 108.6 . . ?
N1 C6 C12 113.9(3) . . ?
C12 C6 H6 108.6 . . ?
N2 C7 C4 112.3(3) . . ?
N2 C7 C8 123.8(3) . . ?
C8 C7 C4 123.8(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 123.5(3) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 C6 118.4(3) . . ?
N3 C12 C13 121.9(3) . . ?
C13 C12 C6 119.6(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.3(3) . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 122.3(3) . . ?
N3 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
O4 C17 Re1 177.8(3) . . ?
O5 C18 Re1 179.1(3) . . ?
O6 C19 Re1 177.4(3) . . ?
C20 O7 C23 108.4(3) . . ?
O7 C20 H20A 110.7 . . ?
O7 C20 H20B 110.7 . . ?
O7 C20 C21 105.1(3) . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C20 C21 H21A 111.6 . . ?
C20 C21 H21B 111.6 . . ?
H21A C21 H21B 109.4 . . ?
C22 C21 C20 100.7(3) . . ?
C22 C21 H21A 111.6 . . ?
C22 C21 H21B 111.6 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C21 C22 C23 103.7(3) . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
O7 C23 C22 107.2(3) . . ?
O7 C23 H23A 110.3 . . ?
O7 C23 H23B 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?

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
Re1 O1 C1 C2 -55.5(3) . . . . ?
Re1 N1 C2 C1 -4.3(3) . . . . ?
Re1 N1 C2 C3 -123.9(2) . . . . ?
Re1 N1 C2 C5 117.1(2) . . . . ?
Re1 N1 C4 O2 86.0(3) . . . . ?
Re1 N1 C4 C7 -39.1(3) . . . . ?
Re1 N1 C6 O3 -140.56(19) . . . . ?
Re1 N1 C6 C12 -18.1(3) . . . . ?
Re1 N3 C12 C6 -2.7(4) . . . . ?
Re1 N3 C12 C13 -179.6(2) . . . . ?
Re1 N3 C16 C15 -179.1(2) . . . . ?
O1 C1 C2 N1 37.6(4) . . . . ?
O1 C1 C2 C3 151.5(3) . . . . ?
O1 C1 C2 C5 -76.8(3) . . . . ?
O2 C4 C7 N2 162.0(3) . . . . ?
O2 C4 C7 C8 -14.5(5) . . . . ?
O3 C6 C12 N3 134.1(3) . . . . ?
O3 C6 C12 C13 -48.9(4) . . . . ?
N1 C2 C3 O2 22.8(3) . . . . ?
N1 C2 C5 O3 24.6(3) . . . . ?
N1 C4 C7 N2 -77.8(3) . . . . ?
N1 C4 C7 C8 105.7(4) . . . . ?
N1 C6 C12 N3 14.6(4) . . . . ?
N1 C6 C12 C13 -168.5(3) . . . . ?
N2 C7 C8 C9 -0.1(5) . . . . ?
N3 C12 C13 C14 -1.4(5) . . . . ?
C1 C2 C3 O2 -95.5(3) . . . . ?
C1 C2 C5 O3 143.4(3) . . . . ?
C2 N1 C4 O2 -35.3(3) . . . . ?
C2 N1 C4 C7 -160.4(3) . . . . ?
C2 N1 C6 O3 -23.6(3) . . . . ?
C2 N1 C6 C12 98.8(3) . . . . ?
C3 O2 C4 N1 51.2(3) . . . . ?
C3 O2 C4 C7 178.1(3) . . . . ?
C3 C2 C5 O3 -86.2(3) . . . . ?
C4 O2 C3 C2 -46.2(3) . . . . ?
C4 N1 C2 C1 126.3(3) . . . . ?
C4 N1 C2 C3 6.7(3) . . . . ?
C4 N1 C2 C5 -112.3(3) . . . . ?
C4 N1 C6 O3 83.7(3) . . . . ?
C4 N1 C6 C12 -153.9(3) . . . . ?
C4 C7 C8 C9 176.0(3) . . . . ?
C5 O3 C6 N1 40.2(3) . . . . ?
C5 O3 C6 C12 -84.0(3) . . . . ?
C5 C2 C3 O2 133.2(3) . . . . ?
C6 O3 C5 C2 -40.6(3) . . . . ?
C6 N1 C2 C1 -122.2(3) . . . . ?
C6 N1 C2 C3 118.2(3) . . . . ?
C6 N1 C2 C5 -0.8(3) . . . . ?
C6 N1 C4 O2 -145.0(2) . . . . ?
C6 N1 C4 C7 89.8(3) . . . . ?
C6 C12 C13 C14 -178.2(3) . . . . ?
C7 N2 C11 C10 -0.3(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 N2 0.4(6) . . . . ?
C11 N2 C7 C4 -176.3(3) . . . . ?
C11 N2 C7 C8 0.2(5) . . . . ?
C12 N3 C16 C15 -0.6(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 N3 -1.1(5) . . . . ?
C16 N3 C12 C6 178.7(3) . . . . ?
C16 N3 C12 C13 1.8(4) . . . . ?
O7 C20 C21 C22 -38.7(4) . . . . ?
C20 O7 C23 C22 -8.3(4) . . . . ?
C20 C21 C22 C23 32.7(4) . . . . ?
C21 C22 C23 O7 -16.5(4) . . . . ?
C23 O7 C20 C21 29.9(4) . . . . ?

_olex2_submission_original_sample_id jonrap11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.765
#===end
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
####################################################################### 
# 
# 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_10b
_database_code_depnum_ccdc_archive 'CCDC 2262448'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;




_vrf_PLAT301_jonrap12            
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 21% 
RESPONSE: The -CH2- (i.e., methylene) region of molecule Re2 is
modeled as disordered over two positions (0.820(6):0.180(6)).
;

_vrf_PLAT860_jonrap20            
;
PROBLEM: _G Number of Least-Squares Restraints ............. 57 
RESPONSE: Analogous bond lengths between the two positions of
the disordered portion of Re2 were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar.
;

_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            jonrap12
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N3 O6 Re'
_chemical_formula_sum            'C19 H16 N3 O6 Re'
_chemical_formula_weight         568.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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                   10.03030(10)
_cell_length_b                   10.4951(2)
_cell_length_c                   17.6513(2)
_cell_angle_alpha                81.8090(10)
_cell_angle_beta                 81.8630(10)
_cell_angle_gamma                81.9800(10)
_cell_volume                     1807.11(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37583
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9030
_cell_measurement_theta_min      4.2760
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    13.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.228
_diffrn_reflns_theta_min         4.288
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00  60.00   84
  2  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00  30.00   84
  3  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00   0.00   84
  4  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00 -60.00   84
  5  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00-120.00   84
  6  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00-150.00   84
  7  ω    -14.00  28.00   0.50    0.06    --  -47.28  19.00 150.00   84
  8  ω     25.00 120.00   0.50    0.06    --   47.28  77.00 -30.00  190
  9  ω     25.00 120.00   0.50    0.06    --   47.28  77.00 -60.00  190
 10  ω     25.00 120.00   0.50    0.06    --   47.28  77.00-180.00  190
 11  ω     25.00 120.00   0.50    0.06    --   47.28  77.00-120.00  190
 12  ω     25.00 120.00   0.50    0.06    --   47.28  77.00  30.00  190
 13  ω     25.00 120.00   0.50    0.06    --   47.28  77.00 150.00  190
 14  ω     25.00 120.00   0.50    0.06    --   47.28  77.00  90.00  190
 15  ω     35.00 120.00   0.50    0.06    --   47.28  38.00 120.00  170
 16  ω     32.00 120.00   0.50    0.06    --   47.28  57.00  30.00  176
 17  ω     35.00 120.00   0.50    0.06    --   47.28  38.00 -30.00  170
 18  ω     35.00 120.00   0.50    0.06    --   47.28  38.00 -90.00  170
 19  ω     35.00 120.00   0.50    0.06    --   47.28  38.00-180.00  170
 20  ω    100.00 178.00   0.50    0.22    --  113.25  15.00 -60.00  156
 21  ω    101.00 178.00   0.50    0.22    --  113.25  45.00-150.00  154
 22  ω     97.00 178.00   0.50    0.22    --  113.25  61.00 -30.00  162
 23  ω     97.00 178.00   0.50    0.22    --  113.25  61.00  30.00  162
 24  ω    101.00 178.00   0.50    0.22    --  113.25  45.00  90.00  154
 25  ω    100.00 178.00   0.50    0.22    --  113.25  15.00 150.00  156
 26  ω    101.00 178.00   0.50    0.22    --  113.25  45.00  60.00  154
 27  ω    101.00 178.00   0.50    0.22    --  113.25  45.00   0.00  154
 28  ω    100.00 178.00   0.50    0.22    --  113.25  15.00-120.00  156
 29  ω    100.00 178.00   0.50    0.22    --  113.25  15.00-180.00  156
 30  ω     95.00 178.00   0.50    0.22    --  113.25 125.00 -90.00  166
 31  ω    101.00 178.00   0.50    0.22    --  113.25  89.00-116.00  154
 32  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00-180.00   68
 33  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00-150.00   68
 34  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00 -90.00   68
 35  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00 -30.00   68
 36  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00  60.00   68
 37  ω     42.00  76.00   0.50    0.22    --  113.25 -61.00 120.00   68
 38  ω     34.00  93.00   0.50    0.06    --   47.28-125.00 150.00  118
 39  ω     44.00 111.00   0.50    0.22    --  113.25-125.00  60.00  134
 40  ω     44.00 111.00   0.50    0.22    --  113.25-125.00   0.00  134
 41  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00  90.00  128
 42  ω     44.00 111.00   0.50    0.22    --  113.25-125.00 -60.00  134
 43  ω     45.00 110.00   0.50    0.22    --  113.25-119.00-137.63  130
 44  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00-180.00  128
 45  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00-120.00  128
 46  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00 -60.00  128
 47  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00-150.00  128
 48  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00   0.00  128
 49  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00  30.00  128
 50  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00  60.00  128
 51  ω     42.00 106.00   0.50    0.22    --  113.25 -94.00 120.00  128
 52  ω     42.00 106.00   0.50    0.22    --  113.25 -89.00 128.00  128
 53  ω    -20.00  76.00   0.50    0.06    --   47.28 -89.00 128.00  192
 54  ω    -47.00 -20.00   0.50    0.22    --  -91.75  45.00  30.00   54
 55  ω    -75.00  25.00   0.50    0.06    --  -47.28  89.00-116.00  200
 56  ω    -80.00 -19.00   0.50    0.22    --  -91.75  89.00-116.00  122
 57  ω    -47.00 -20.00   0.50    0.22    --  -91.75  45.00  90.00   54
 58  ω   -163.00 -79.00   0.50    0.22    --  -91.75 -89.00 128.00  168
 59  ω   -163.00 -70.00   0.50    0.22    --  -91.75 -75.00 142.56  186
 60  ω   -163.00 -69.00   0.50    0.22    --  -91.75 -77.00 105.23  188
 61  ω   -163.00 -69.00   0.50    0.22    --  -91.75 -77.00  30.00  188
 62  ω   -163.00 -70.00   0.50    0.22    --  -91.75 -74.00 -40.75  186
 63  ω   -163.00 -71.00   0.50    0.22    --  -91.75 -71.00 -11.33  184
 64  ω   -163.00 -71.00   0.50    0.22    --  -91.75 -71.00  62.98  184
 65  ω   -163.00 -71.00   0.50    0.22    --  -91.75 -71.00 -63.27  184
 66  ω   -163.00 -74.00   0.50    0.22    --  -91.75 -63.00-104.17  178
 67  ω   -163.00 -69.00   0.50    0.22    --  -91.75 -76.00-167.99  188
 68  ω   -163.00 -70.00   0.50    0.22    --  -91.75 -75.00-132.21  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075460000
_diffrn_orient_matrix_UB_12      0.0383126000
_diffrn_orient_matrix_UB_13      0.0802170000
_diffrn_orient_matrix_UB_21      -0.1537324000
_diffrn_orient_matrix_UB_22      0.0447522000
_diffrn_orient_matrix_UB_23      0.0085393000
_diffrn_orient_matrix_UB_31      -0.0272797000
_diffrn_orient_matrix_UB_32      -0.1373103000
_diffrn_orient_matrix_UB_33      0.0372719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7396
_reflns_number_total             7771
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+5.6070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          
;
The -CH2- (i.e., methylene) region of molecule Re2 is modeled
as disordered over two positions (0.820(6):0.180(6)). Analogous
bond lengths between the two positions were restrained to be
similar. Anisotropic displacement parameters for proximal atoms
were restrained to be similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Re2-O7 \\sim Re2-O7A
 with sigma of 0.02
 O7-C20 \\sim O7A-C20A
 with sigma of 0.02
 O9-C21 \\sim O9A-C21
 with sigma of 0.04
 O8-C22 \\sim O8A-C22A
 with sigma of 0.02
 O7-C21 \\sim O7A-C21
 with sigma of 0.04
 O9-C24 \\sim O9A-C24A
 with sigma of 0.02
 O8-C23 \\sim O8A-C23
 with sigma of 0.02
 O9-C25 \\sim O9A-C25
 with sigma of 0.02
 Re2-C20 \\sim Re2-C20A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21
 with sigma of 0.02
 O8-C21 \\sim O8A-C21
 with sigma of 0.04
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23
 with sigma of 0.04
 C21-C24 \\sim C21-C24A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.003 and sigma
for terminal atoms of 0.006 within 1A
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H23A)=Sof(H25A)=Sof(O9A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C22A)=
 Sof(H22C)=Sof(H22D)=Sof(O8A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(O7A)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(O9)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H25)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C23(H23A), C25(H25), C25(H25A), C6(H6), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C5(H5A,H5B), C1(H1A,H1B),
 C3(H3A,H3B), C24A(H24C,H24D), C22A(H22C,H22D), C20A(H20C,H20D)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C9(H9), C14(H14), C11(H11), C8(H8), C10(H10), C13(H13), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.80282(2) 0.32712(2) 0.54303(2) 0.01094(5) Uani 1 1 d . . . . .
Re2 Re 0.87522(2) 0.25924(2) 0.06634(2) 0.01338(5) Uani 1 1 d D . . . .
O7 O 0.9672(5) 0.3848(4) 0.1180(2) 0.0181(10) Uani 0.820(6) 1 d D U P A 1
O8 O 0.5922(11) 0.4627(10) 0.2229(6) 0.017(2) Uani 0.820(6) 1 d D U P A 1
O9 O 0.7684(4) 0.1281(4) 0.2760(2) 0.0182(11) Uani 0.820(6) 1 d D U P A 1
O10 O 1.0739(3) 0.2686(3) -0.08230(18) 0.0276(7) Uani 1 1 d . . . . .
O11 O 0.7093(3) 0.1006(3) -0.01063(17) 0.0234(6) Uani 1 1 d . . . . .
O12 O 1.0327(3) -0.0014(3) 0.12121(19) 0.0307(7) Uani 1 1 d . . . . .
N4 N 0.7321(3) 0.2897(3) 0.17470(18) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.7545(3) 0.4423(3) 0.03288(19) 0.0156(6) Uani 1 1 d . . . . .
N6 N 0.5045(3) 0.1190(3) 0.1602(2) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.9567(4) 0.3482(5) 0.1968(3) 0.0169(10) Uani 0.820(6) 1 d D U P A 1
H20A H 0.996390 0.410694 0.221420 0.020 Uiso 0.820(6) 1 calc R U P A 1
H20B H 1.008478 0.261582 0.207743 0.020 Uiso 0.820(6) 1 calc R U P A 1
C21 C 0.8072(4) 0.3438(4) 0.2311(2) 0.0154(7) Uani 1 1 d D . . . .
C22 C 0.7287(5) 0.4766(5) 0.2391(3) 0.0156(10) Uani 0.820(6) 1 d D U P A 1
H22A H 0.726164 0.499252 0.291906 0.019 Uiso 0.820(6) 1 calc R U P A 1
H22B H 0.769480 0.544189 0.201613 0.019 Uiso 0.820(6) 1 calc R U P A 1
C23 C 0.6175(4) 0.3932(3) 0.1576(2) 0.0137(7) Uani 1 1 d D . . . .
H23 H 0.535412 0.350771 0.154680 0.016 Uiso 0.820(6) 1 calc R U P A 1
H23A H 0.533482 0.352561 0.156495 0.016 Uiso 0.180(6) 1 calc R U P A 2
C24 C 0.7952(6) 0.2427(5) 0.3029(3) 0.0203(11) Uani 0.820(6) 1 d D U P A 1
H24A H 0.880619 0.226616 0.326681 0.024 Uiso 0.820(6) 1 calc R U P A 1
H24B H 0.720179 0.272589 0.341565 0.024 Uiso 0.820(6) 1 calc R U P A 1
C25 C 0.6714(4) 0.1786(4) 0.2275(2) 0.0167(7) Uani 1 1 d D . . . .
H25 H 0.590466 0.217691 0.260068 0.020 Uiso 0.820(6) 1 calc R U P A 1
H25A H 0.599881 0.210974 0.268110 0.020 Uiso 0.180(6) 1 calc R U P A 2
C26 C 0.6477(4) 0.4802(3) 0.0829(2) 0.0139(7) Uani 1 1 d . . . . .
C27 C 0.5601(4) 0.5921(4) 0.0663(2) 0.0164(7) Uani 1 1 d . . . . .
H27 H 0.483774 0.615662 0.102109 0.020 Uiso 1 1 calc R U . . .
C28 C 0.5856(4) 0.6685(4) -0.0033(2) 0.0186(7) Uani 1 1 d . . . . .
H28 H 0.526288 0.744891 -0.016314 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6992(4) 0.6326(4) -0.0542(2) 0.0214(8) Uani 1 1 d . . . . .
H29 H 0.720077 0.685053 -0.101778 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7811(4) 0.5190(4) -0.0342(2) 0.0206(8) Uani 1 1 d . . . . .
H30 H 0.858618 0.494008 -0.068918 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6244(4) 0.0790(4) 0.1875(2) 0.0150(7) Uani 1 1 d . . . . .
C32 C 0.6939(4) -0.0434(4) 0.1833(2) 0.0195(8) Uani 1 1 d . . . . .
H32 H 0.778241 -0.067056 0.203280 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6377(4) -0.1310(4) 0.1492(2) 0.0208(8) Uani 1 1 d . . . . .
H33 H 0.682248 -0.216460 0.146175 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5155(4) -0.0918(4) 0.1197(2) 0.0193(8) Uani 1 1 d . . . . .
H34 H 0.475109 -0.149464 0.095521 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4536(4) 0.0336(4) 0.1262(2) 0.0188(8) Uani 1 1 d . . . . .
H35 H 0.370412 0.060294 0.105400 0.023 Uiso 1 1 calc R U . . .
C36 C 1.0004(4) 0.2643(4) -0.0267(2) 0.0203(8) Uani 1 1 d . . . . .
C37 C 0.7704(4) 0.1601(4) 0.0186(2) 0.0176(7) Uani 1 1 d . . . . .
C38 C 0.9748(4) 0.0976(4) 0.1023(2) 0.0202(8) Uani 1 1 d . . . . .
O4 O 0.8999(3) 0.4440(3) 0.37919(15) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.8532(3) 0.0609(3) 0.48449(18) 0.0228(6) Uani 1 1 d . . . . .
O5 O 0.5303(3) 0.3596(3) 0.47724(17) 0.0233(6) Uani 1 1 d . . . . .
O1 O 0.9894(2) 0.2978(3) 0.58897(15) 0.0151(5) Uani 1 1 d . . . . .
O2 O 0.6956(3) 0.3441(3) 0.78677(15) 0.0175(5) Uani 1 1 d . . . . .
O3 O 0.7590(3) 0.0431(2) 0.67755(16) 0.0175(5) Uani 1 1 d . . . . .
N1 N 0.7367(3) 0.2647(3) 0.66746(17) 0.0115(6) Uani 1 1 d . . . . .
N2 N 0.7723(3) 0.5075(3) 0.59637(17) 0.0121(6) Uani 1 1 d . . . . .
N3 N 0.4441(3) 0.2495(3) 0.65488(19) 0.0162(6) Uani 1 1 d . . . . .
C12 C 0.5393(4) 0.1467(4) 0.6480(2) 0.0144(7) Uani 1 1 d . . . . .
C9 C 0.7507(4) 0.7218(4) 0.6762(2) 0.0194(8) Uani 1 1 d . . . . .
H9 H 0.743500 0.794874 0.703283 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7213(4) 0.5002(4) 0.6717(2) 0.0139(7) Uani 1 1 d . . . . .
C14 C 0.4023(4) 0.0393(4) 0.5839(2) 0.0190(8) Uani 1 1 d . . . . .
H14 H 0.386967 -0.032839 0.560731 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8122(4) 0.6207(4) 0.5608(2) 0.0161(7) Uani 1 1 d . . . . .
H11 H 0.849131 0.626163 0.507971 0.019 Uiso 1 1 calc R U . . .
C17 C 0.8677(4) 0.4003(3) 0.4417(2) 0.0141(7) Uani 1 1 d . . . . .
C8 C 0.7109(4) 0.6054(4) 0.7135(2) 0.0160(7) Uani 1 1 d . . . . .
H8 H 0.676868 0.597216 0.766769 0.019 Uiso 1 1 calc R U . . .
C19 C 0.8347(4) 0.1598(4) 0.5072(2) 0.0168(7) Uani 1 1 d . . . . .
C10 C 0.8013(4) 0.7299(4) 0.5987(2) 0.0166(7) Uani 1 1 d . . . . .
H10 H 0.828174 0.808998 0.571731 0.020 Uiso 1 1 calc R U . . .
C5 C 0.8843(4) 0.0733(4) 0.6972(2) 0.0163(7) Uani 1 1 d . . . . .
H5A H 0.959034 0.056764 0.655391 0.020 Uiso 1 1 calc R U . . .
H5B H 0.907838 0.019515 0.745373 0.020 Uiso 1 1 calc R U . . .
C6 C 0.6599(3) 0.1486(3) 0.6899(2) 0.0130(7) Uani 1 1 d . . . . .
H6 H 0.627797 0.143135 0.746448 0.016 Uiso 1 1 calc R U . . .
C13 C 0.5242(4) 0.0412(4) 0.6124(2) 0.0169(7) Uani 1 1 d . . . . .
H13 H 0.595427 -0.028152 0.607518 0.020 Uiso 1 1 calc R U . . .
C1 C 0.9775(4) 0.2914(4) 0.6684(2) 0.0134(7) Uani 1 1 d . . . . .
H1A H 0.962411 0.380413 0.682931 0.016 Uiso 1 1 calc R U . . .
H1B H 1.063364 0.247950 0.686634 0.016 Uiso 1 1 calc R U . . .
C15 C 0.3035(4) 0.1451(4) 0.5901(2) 0.0191(8) Uani 1 1 d . . . . .
H15 H 0.218987 0.146852 0.571283 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8613(4) 0.2177(3) 0.7080(2) 0.0127(7) Uani 1 1 d . . . . .
C18 C 0.6292(4) 0.3498(3) 0.5049(2) 0.0165(7) Uani 1 1 d . . . . .
C3 C 0.8149(4) 0.2491(4) 0.7907(2) 0.0178(7) Uani 1 1 d . . . . .
H3A H 0.792482 0.169899 0.825171 0.021 Uiso 1 1 calc R U . . .
H3B H 0.887312 0.284779 0.810767 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6696(4) 0.3751(3) 0.7082(2) 0.0136(7) Uani 1 1 d . . . . .
H4 H 0.569603 0.383117 0.706376 0.016 Uiso 1 1 calc R U . . .
C16 C 0.3303(4) 0.2478(4) 0.6241(2) 0.0178(7) Uani 1 1 d . . . . .
H16 H 0.263876 0.321582 0.625722 0.021 Uiso 1 1 calc R U . . .
O9A O 0.791(2) 0.1229(19) 0.2582(15) 0.019(2) Uani 0.180(6) 1 d D U P A 2
C24A C 0.853(3) 0.2238(17) 0.2829(14) 0.020(2) Uani 0.180(6) 1 d D U P A 2
H24C H 0.953167 0.204774 0.276308 0.024 Uiso 0.180(6) 1 calc R U P A 2
H24D H 0.821062 0.233562 0.337736 0.024 Uiso 0.180(6) 1 calc R U P A 2
C22A C 0.6888(19) 0.434(2) 0.2706(12) 0.0168(19) Uani 0.180(6) 1 d D U P A 2
H22C H 0.643299 0.384916 0.317067 0.020 Uiso 0.180(6) 1 calc R U P A 2
H22D H 0.723723 0.508133 0.286422 0.020 Uiso 0.180(6) 1 calc R U P A 2
O8A O 0.594(5) 0.478(6) 0.215(3) 0.017(3) Uani 0.180(6) 1 d D U P A 2
C20A C 0.9098(19) 0.4253(19) 0.1819(10) 0.0161(19) Uani 0.180(6) 1 d D U P A 2
H20C H 0.861691 0.503110 0.154307 0.019 Uiso 0.180(6) 1 calc R U P A 2
H20D H 0.968094 0.454323 0.215284 0.019 Uiso 0.180(6) 1 calc R U P A 2
O7A O 0.989(2) 0.351(2) 0.1292(12) 0.017(2) Uani 0.180(6) 1 d D U P A 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
Re1 O1 2.110(2) . ?
Re1 N1 2.234(3) . ?
Re1 N2 2.197(3) . ?
Re1 C17 1.905(4) . ?
Re1 C19 1.920(4) . ?
Re1 C18 1.926(4) . ?
Re2 O7 2.083(4) . ?
Re2 N4 2.256(3) . ?
Re2 N5 2.176(3) . ?
Re2 C36 1.921(4) . ?
Re2 C37 1.925(4) . ?
Re2 C38 1.918(4) . ?
Re2 O7A 2.106(16) . ?
O7 C20 1.383(6) . ?
O8 C22 1.468(11) . ?
O8 C23 1.424(6) . ?
O9 C24 1.426(6) . ?
O9 C25 1.387(5) . ?
O10 C36 1.140(5) . ?
O11 C37 1.148(5) . ?
O12 C38 1.147(5) . ?
N4 C21 1.540(5) . ?
N4 C23 1.500(4) . ?
N4 C25 1.525(5) . ?
N5 C26 1.342(5) . ?
N5 C30 1.349(5) . ?
N6 C31 1.350(5) . ?
N6 C35 1.338(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.539(6) . ?
C21 C22 1.517(6) . ?
C21 C24 1.535(6) . ?
C21 C24A 1.505(16) . ?
C21 C22A 1.558(15) . ?
C21 C20A 1.524(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C23 H23A 1.0000 . ?
C23 C26 1.511(5) . ?
C23 O8A 1.412(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 H25A 1.0000 . ?
C25 C31 1.501(5) . ?
C25 O9A 1.409(17) . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
O4 C17 1.153(5) . ?
O6 C19 1.148(5) . ?
O5 C18 1.153(5) . ?
O1 C1 1.383(4) . ?
O2 C3 1.449(4) . ?
O2 C4 1.430(4) . ?
O3 C5 1.437(4) . ?
O3 C6 1.401(4) . ?
N1 C6 1.508(4) . ?
N1 C2 1.516(4) . ?
N1 C4 1.482(4) . ?
N2 C7 1.351(5) . ?
N2 C11 1.347(5) . ?
N3 C12 1.345(5) . ?
N3 C16 1.335(5) . ?
C12 C6 1.508(5) . ?
C12 C13 1.384(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(6) . ?
C9 C10 1.385(6) . ?
C7 C8 1.397(5) . ?
C7 C4 1.504(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(5) . ?
C14 C15 1.387(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(5) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C2 1.537(5) . ?
C6 H6 1.0000 . ?
C13 H13 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C2 C3 1.535(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C16 H16 0.9500 . ?
O9A C24A 1.444(17) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A O8A 1.45(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A O7A 1.387(17) . ?

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
O1 Re1 N1 78.60(10) . . ?
O1 Re1 N2 83.71(10) . . ?
N2 Re1 N1 75.80(11) . . ?
C17 Re1 O1 97.53(13) . . ?
C17 Re1 N1 172.02(13) . . ?
C17 Re1 N2 96.93(13) . . ?
C17 Re1 C19 88.38(15) . . ?
C17 Re1 C18 84.83(15) . . ?
C19 Re1 O1 92.13(13) . . ?
C19 Re1 N1 98.68(14) . . ?
C19 Re1 N2 173.63(14) . . ?
C19 Re1 C18 87.54(15) . . ?
C18 Re1 O1 177.61(13) . . ?
C18 Re1 N1 99.11(13) . . ?
C18 Re1 N2 96.41(13) . . ?
O7 Re2 N4 76.67(14) . . ?
O7 Re2 N5 79.76(15) . . ?
N5 Re2 N4 77.38(12) . . ?
C36 Re2 O7 95.53(17) . . ?
C36 Re2 N4 170.15(14) . . ?
C36 Re2 N5 95.47(15) . . ?
C36 Re2 C37 87.65(16) . . ?
C36 Re2 O7A 96.4(6) . . ?
C37 Re2 O7 172.63(16) . . ?
C37 Re2 N4 99.42(13) . . ?
C37 Re2 N5 93.34(14) . . ?
C37 Re2 O7A 173.6(7) . . ?
C38 Re2 O7 99.53(17) . . ?
C38 Re2 N4 98.93(14) . . ?
C38 Re2 N5 176.31(14) . . ?
C38 Re2 C36 88.19(17) . . ?
C38 Re2 C37 87.20(17) . . ?
C38 Re2 O7A 87.9(7) . . ?
O7A Re2 N4 77.2(6) . . ?
O7A Re2 N5 91.3(6) . . ?
C20 O7 Re2 109.8(3) . . ?
C23 O8 C22 103.6(7) . . ?
C25 O9 C24 101.2(4) . . ?
C21 N4 Re2 108.9(2) . . ?
C23 N4 Re2 110.5(2) . . ?
C23 N4 C21 104.8(3) . . ?
C23 N4 C25 107.4(3) . . ?
C25 N4 Re2 122.7(2) . . ?
C25 N4 C21 100.8(3) . . ?
C26 N5 Re2 117.1(3) . . ?
C26 N5 C30 118.7(3) . . ?
C30 N5 Re2 124.1(3) . . ?
C35 N6 C31 116.7(3) . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 C21 110.7(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
N4 C21 C22A 100.5(7) . . ?
C20 C21 N4 109.3(3) . . ?
C22 C21 N4 103.3(3) . . ?
C22 C21 C20 113.7(4) . . ?
C22 C21 C24 116.0(4) . . ?
C24 C21 N4 102.7(3) . . ?
C24 C21 C20 110.8(4) . . ?
C24A C21 N4 102.6(8) . . ?
C24A C21 C22A 113.5(14) . . ?
C24A C21 C20A 121.0(13) . . ?
C20A C21 N4 106.6(7) . . ?
C20A C21 C22A 110.0(12) . . ?
O8 C22 C21 103.8(4) . . ?
O8 C22 H22A 111.0 . . ?
O8 C22 H22B 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O8 C23 N4 105.0(3) . . ?
O8 C23 H23 108.6 . . ?
O8 C23 C26 112.5(6) . . ?
N4 C23 H23 108.6 . . ?
N4 C23 H23A 109.7 . . ?
N4 C23 C26 113.3(3) . . ?
C26 C23 H23 108.6 . . ?
C26 C23 H23A 109.7 . . ?
O8A C23 N4 110.0(10) . . ?
O8A C23 H23A 109.7 . . ?
O8A C23 C26 104(3) . . ?
O9 C24 C21 105.4(4) . . ?
O9 C24 H24A 110.7 . . ?
O9 C24 H24B 110.7 . . ?
C21 C24 H24A 110.7 . . ?
C21 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O9 C25 N4 105.1(3) . . ?
O9 C25 H25 107.2 . . ?
O9 C25 C31 113.9(3) . . ?
N4 C25 H25 107.2 . . ?
N4 C25 H25A 111.8 . . ?
C31 C25 N4 115.7(3) . . ?
C31 C25 H25 107.2 . . ?
C31 C25 H25A 111.8 . . ?
O9A C25 N4 96.7(11) . . ?
O9A C25 H25A 111.8 . . ?
O9A C25 C31 108.0(9) . . ?
N5 C26 C23 118.5(3) . . ?
N5 C26 C27 122.1(4) . . ?
C27 C26 C23 119.2(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
N5 C30 C29 122.2(4) . . ?
N5 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
N6 C31 C25 113.2(3) . . ?
N6 C31 C32 123.8(3) . . ?
C32 C31 C25 122.9(3) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(4) . . ?
C35 C34 H34 120.8 . . ?
N6 C35 C34 123.8(4) . . ?
N6 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
O10 C36 Re2 179.2(4) . . ?
O11 C37 Re2 179.1(3) . . ?
O12 C38 Re2 177.1(4) . . ?
C1 O1 Re1 114.5(2) . . ?
C4 O2 C3 109.1(3) . . ?
C6 O3 C5 107.9(3) . . ?
C6 N1 Re1 119.7(2) . . ?
C6 N1 C2 100.0(3) . . ?
C2 N1 Re1 108.9(2) . . ?
C4 N1 Re1 112.0(2) . . ?
C4 N1 C6 110.8(3) . . ?
C4 N1 C2 103.4(3) . . ?
C7 N2 Re1 117.2(2) . . ?
C11 N2 Re1 124.1(2) . . ?
C11 N2 C7 118.4(3) . . ?
C16 N3 C12 116.6(3) . . ?
N3 C12 C6 114.1(3) . . ?
N3 C12 C13 123.8(3) . . ?
C13 C12 C6 121.8(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
N2 C7 C8 122.0(3) . . ?
N2 C7 C4 117.0(3) . . ?
C8 C7 C4 120.9(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C13 118.5(4) . . ?
N2 C11 H11 118.8 . . ?
N2 C11 C10 122.3(4) . . ?
C10 C11 H11 118.8 . . ?
O4 C17 Re1 176.1(3) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O6 C19 Re1 178.7(3) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
O3 C5 H5A 110.5 . . ?
O3 C5 H5B 110.5 . . ?
O3 C5 C2 106.3(3) . . ?
H5A C5 H5B 108.7 . . ?
C2 C5 H5A 110.5 . . ?
C2 C5 H5B 110.5 . . ?
O3 C6 N1 103.7(3) . . ?
O3 C6 C12 111.8(3) . . ?
O3 C6 H6 108.2 . . ?
N1 C6 C12 116.4(3) . . ?
N1 C6 H6 108.2 . . ?
C12 C6 H6 108.2 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
O1 C1 C2 112.1(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 120.6 . . ?
N1 C2 C5 101.6(3) . . ?
N1 C2 C1 109.1(3) . . ?
N1 C2 C3 103.2(3) . . ?
C1 C2 C5 113.0(3) . . ?
C1 C2 C3 112.4(3) . . ?
C3 C2 C5 116.2(3) . . ?
O5 C18 Re1 174.9(3) . . ?
O2 C3 C2 106.3(3) . . ?
O2 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O2 C4 N1 106.7(3) . . ?
O2 C4 C7 111.6(3) . . ?
O2 C4 H4 109.0 . . ?
N1 C4 C7 111.3(3) . . ?
N1 C4 H4 109.0 . . ?
C7 C4 H4 109.0 . . ?
N3 C16 C15 123.9(4) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C25 O9A C24A 108.8(15) . . ?
C21 C24A H24C 111.0 . . ?
C21 C24A H24D 111.0 . . ?
O9A C24A C21 103.9(14) . . ?
O9A C24A H24C 111.0 . . ?
O9A C24A H24D 111.0 . . ?
H24C C24A H24D 109.0 . . ?
C21 C22A H22C 110.3 . . ?
C21 C22A H22D 110.3 . . ?
H22C C22A H22D 108.6 . . ?
O8A C22A C21 107.1(16) . . ?
O8A C22A H22C 110.3 . . ?
O8A C22A H22D 110.3 . . ?
C23 O8A C22A 108.3(17) . . ?
C21 C20A H20C 109.9 . . ?
C21 C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
O7A C20A C21 109.1(15) . . ?
O7A C20A H20C 109.9 . . ?
O7A C20A H20D 109.9 . . ?
C20A O7A Re2 113.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O1 C1 C2 39.1(3) . . . . ?
Re1 N1 C6 O3 73.1(3) . . . . ?
Re1 N1 C6 C12 -50.1(4) . . . . ?
Re1 N1 C2 C5 -89.1(3) . . . . ?
Re1 N1 C2 C1 30.5(3) . . . . ?
Re1 N1 C2 C3 150.2(2) . . . . ?
Re1 N1 C4 O2 -150.4(2) . . . . ?
Re1 N1 C4 C7 -28.3(3) . . . . ?
Re1 N2 C7 C8 173.3(3) . . . . ?
Re1 N2 C7 C4 -9.6(4) . . . . ?
Re1 N2 C11 C10 -174.5(3) . . . . ?
Re2 O7 C20 C21 -56.3(4) . . . . ?
Re2 N4 C21 C20 -4.4(4) . . . . ?
Re2 N4 C21 C22 116.9(3) . . . . ?
Re2 N4 C21 C24 -122.1(3) . . . . ?
Re2 N4 C21 C24A -96.6(12) . . . . ?
Re2 N4 C21 C22A 146.3(10) . . . . ?
Re2 N4 C21 C20A 31.5(9) . . . . ?
Re2 N4 C23 O8 -142.3(7) . . . . ?
Re2 N4 C23 C26 -19.3(3) . . . . ?
Re2 N4 C23 O8A -135(4) . . . . ?
Re2 N4 C25 O9 84.7(3) . . . . ?
Re2 N4 C25 C31 -41.8(4) . . . . ?
Re2 N4 C25 O9A 71.9(11) . . . . ?
Re2 N5 C26 C23 -1.0(4) . . . . ?
Re2 N5 C26 C27 -177.0(3) . . . . ?
Re2 N5 C30 C29 177.9(3) . . . . ?
O7 C20 C21 N4 38.2(5) . . . . ?
O7 C20 C21 C22 -76.5(5) . . . . ?
O7 C20 C21 C24 150.6(4) . . . . ?
O8 C23 C26 N5 133.0(5) . . . . ?
O8 C23 C26 C27 -50.8(6) . . . . ?
O9 C25 C31 N6 160.9(4) . . . . ?
O9 C25 C31 C32 -15.8(6) . . . . ?
N4 C21 C22 O8 26.5(6) . . . . ?
N4 C21 C24 O9 20.9(5) . . . . ?
N4 C21 C24A O9A -6(2) . . . . ?
N4 C21 C22A O8A -29(4) . . . . ?
N4 C21 C20A O7A -53.1(17) . . . . ?
N4 C23 C26 N5 14.2(5) . . . . ?
N4 C23 C26 C27 -169.7(3) . . . . ?
N4 C23 O8A C22A -1(6) . . . . ?
N4 C25 C31 N6 -77.2(4) . . . . ?
N4 C25 C31 C32 106.2(4) . . . . ?
N4 C25 O9A C24A 49(2) . . . . ?
N5 C26 C27 C28 -1.7(6) . . . . ?
N6 C31 C32 C33 -0.2(6) . . . . ?
C20 C21 C22 O8 144.8(6) . . . . ?
C20 C21 C24 O9 -95.7(4) . . . . ?
C21 N4 C23 O8 -25.2(8) . . . . ?
C21 N4 C23 C26 97.9(3) . . . . ?
C21 N4 C23 O8A -18(4) . . . . ?
C21 N4 C25 O9 -36.3(4) . . . . ?
C21 N4 C25 C31 -162.8(3) . . . . ?
C21 N4 C25 O9A -49.1(11) . . . . ?
C21 C22A O8A C23 20(6) . . . . ?
C21 C20A O7A Re2 50(2) . . . . ?
C22 O8 C23 N4 42.7(9) . . . . ?
C22 O8 C23 C26 -80.9(7) . . . . ?
C22 C21 C24 O9 132.7(4) . . . . ?
C23 O8 C22 C21 -43.4(9) . . . . ?
C23 N4 C21 C20 -122.7(3) . . . . ?
C23 N4 C21 C22 -1.4(4) . . . . ?
C23 N4 C21 C24 119.6(3) . . . . ?
C23 N4 C21 C24A 145.1(12) . . . . ?
C23 N4 C21 C22A 28.0(10) . . . . ?
C23 N4 C21 C20A -86.7(9) . . . . ?
C23 N4 C25 O9 -145.7(3) . . . . ?
C23 N4 C25 C31 87.7(4) . . . . ?
C23 N4 C25 O9A -158.6(10) . . . . ?
C23 C26 C27 C28 -177.7(3) . . . . ?
C24 O9 C25 N4 50.7(4) . . . . ?
C24 O9 C25 C31 178.4(4) . . . . ?
C24 C21 C22 O8 -85.0(6) . . . . ?
C25 O9 C24 C21 -44.4(5) . . . . ?
C25 N4 C21 C20 125.9(3) . . . . ?
C25 N4 C21 C22 -112.8(3) . . . . ?
C25 N4 C21 C24 8.2(4) . . . . ?
C25 N4 C21 C24A 33.7(12) . . . . ?
C25 N4 C21 C22A -83.4(10) . . . . ?
C25 N4 C21 C20A 161.9(9) . . . . ?
C25 N4 C23 O8 81.5(7) . . . . ?
C25 N4 C23 C26 -155.4(3) . . . . ?
C25 N4 C23 O8A 88(4) . . . . ?
C25 C31 C32 C33 176.1(4) . . . . ?
C25 O9A C24A C21 -28(3) . . . . ?
C26 N5 C30 C29 -2.4(6) . . . . ?
C26 C23 O8A C22A -123(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 1.8(6) . . . . ?
C28 C29 C30 N5 -0.1(6) . . . . ?
C30 N5 C26 C23 179.3(3) . . . . ?
C30 N5 C26 C27 3.3(5) . . . . ?
C31 N6 C35 C34 1.5(6) . . . . ?
C31 C25 O9A C24A 168.5(17) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 N6 -0.7(6) . . . . ?
C35 N6 C31 C25 -177.7(3) . . . . ?
C35 N6 C31 C32 -1.1(6) . . . . ?
O1 C1 C2 N1 -46.1(4) . . . . ?
O1 C1 C2 C5 66.1(4) . . . . ?
O1 C1 C2 C3 -160.0(3) . . . . ?
O3 C5 C2 N1 -17.9(4) . . . . ?
O3 C5 C2 C1 -134.5(3) . . . . ?
O3 C5 C2 C3 93.3(4) . . . . ?
N1 C2 C3 O2 -18.4(4) . . . . ?
N2 C7 C8 C9 1.7(6) . . . . ?
N2 C7 C4 O2 144.6(3) . . . . ?
N2 C7 C4 N1 25.4(4) . . . . ?
N2 C11 C10 C9 1.6(6) . . . . ?
N3 C12 C6 O3 -176.8(3) . . . . ?
N3 C12 C6 N1 -57.9(4) . . . . ?
N3 C12 C13 C14 -1.9(6) . . . . ?
C12 N3 C16 C15 3.5(6) . . . . ?
C7 N2 C11 C10 -0.7(5) . . . . ?
C14 C15 C16 N3 -3.1(6) . . . . ?
C11 N2 C7 C8 -0.9(5) . . . . ?
C11 N2 C7 C4 176.2(3) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C7 C4 O2 -38.2(5) . . . . ?
C8 C7 C4 N1 -157.4(3) . . . . ?
C10 C9 C8 C7 -0.7(6) . . . . ?
C5 O3 C6 N1 35.5(4) . . . . ?
C5 O3 C6 C12 161.6(3) . . . . ?
C5 C2 C3 O2 -128.6(3) . . . . ?
C6 O3 C5 C2 -10.7(4) . . . . ?
C6 N1 C2 C5 37.2(3) . . . . ?
C6 N1 C2 C1 156.8(3) . . . . ?
C6 N1 C2 C3 -83.5(3) . . . . ?
C6 N1 C4 O2 73.2(3) . . . . ?
C6 N1 C4 C7 -164.8(3) . . . . ?
C6 C12 C13 C14 171.6(3) . . . . ?
C13 C12 C6 O3 9.1(5) . . . . ?
C13 C12 C6 N1 128.0(4) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C1 C2 C3 O2 99.0(3) . . . . ?
C15 C14 C13 C12 2.2(6) . . . . ?
C2 N1 C6 O3 -45.6(3) . . . . ?
C2 N1 C6 C12 -168.8(3) . . . . ?
C2 N1 C4 O2 -33.2(3) . . . . ?
C2 N1 C4 C7 88.8(3) . . . . ?
C3 O2 C4 N1 22.1(4) . . . . ?
C3 O2 C4 C7 -99.7(3) . . . . ?
C4 O2 C3 C2 -1.8(4) . . . . ?
C4 N1 C6 O3 -154.2(3) . . . . ?
C4 N1 C6 C12 82.6(4) . . . . ?
C4 N1 C2 C5 151.6(3) . . . . ?
C4 N1 C2 C1 -88.8(3) . . . . ?
C4 N1 C2 C3 30.9(3) . . . . ?
C4 C7 C8 C9 -175.4(3) . . . . ?
C16 N3 C12 C6 -174.8(3) . . . . ?
C16 N3 C12 C13 -0.9(6) . . . . ?
O9A C25 C31 N6 175.8(13) . . . . ?
O9A C25 C31 C32 -0.9(13) . . . . ?
C24A C21 C22A O8A -138(4) . . . . ?
C24A C21 C20A O7A 63(2) . . . . ?
C22A C21 C24A O9A 102(2) . . . . ?
C22A C21 C20A O7A -161.2(15) . . . . ?
O8A C23 C26 N5 133.7(18) . . . . ?
O8A C23 C26 C27 -50.1(18) . . . . ?
C20A C21 C24A O9A -124.1(18) . . . . ?
C20A C21 C22A O8A 83(4) . . . . ?

_olex2_submission_original_sample_id jonrap12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.792
#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
