# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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 
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data_histc_lt_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2299030'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O4 Tc, C6 H10 N3 O2'
_chemical_formula_sum            'C6 H10 N3 O6 Tc'
_chemical_formula_weight         319.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.9684(11)
_cell_length_b                   10.4769(12)
_cell_length_c                   11.0045(12)
_cell_angle_alpha                89.147(4)
_cell_angle_beta                 87.966(4)
_cell_angle_gamma                62.592(4)
_cell_volume                     1019.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.586
_cell_measurement_theta_min      3.705
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18722
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.712
_reflns_Friedel_fraction_max     0.649
_reflns_number_gt                7412
_reflns_number_total             9780
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.811
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 
;
 Flack x determined using 2030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+8.9641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93953
 0.06047
2. Uiso/Uaniso restraints and constraints
Uanis(N41) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(N31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(O45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
3.a Ternary CH refined with riding coordinates:
 C42(H42A), C22(H22A), C32(H32A), C12(H12A)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C43(H43A,H43B), C13(H13A,H13B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 N33(H33), N32(H32), N12(H12), N22(H22), C26(H26), C46(H46), N23(H23),
 N42(H42), C16(H16), N13(H13), N43(H43), C36(H36), C45(H45), C25(H25), C15(H15),
  C35(H35)
3.d Idealised Me refined as rotating group:
 N31(H31A,H31B,H31C), N21(H21A,H21B,H21C), N11(H11A,H11B,H11C), N41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc1 Tc -0.04505(14) 0.09037(14) 0.86769(11) 0.0156(3) Uani 1 1 d . . . . .
Tc2 Tc 0.42606(14) 0.09514(14) 0.82516(11) 0.0144(3) Uani 1 1 d . . . . .
Tc3 Tc 0.05213(15) 0.61275(14) 0.15237(13) 0.0185(3) Uani 1 1 d . . . . .
Tc4 Tc -0.38070(15) 0.56854(14) 0.17658(12) 0.0177(3) Uani 1 1 d . . . . .
O36 O -0.5431(12) 0.7893(12) 0.5030(11) 0.016(2) Uani 1 1 d . . . . .
O46 O -0.0411(13) -0.2122(12) 0.4861(12) 0.020(3) Uani 1 1 d . . . . .
O26 O -0.1414(14) 0.2922(13) 0.4729(14) 0.026(3) Uani 1 1 d . . . . .
O25 O -0.3275(14) 0.2464(12) 0.4077(11) 0.019(2) Uani 1 1 d . . . . .
O16 O 0.3532(13) 0.2938(12) 0.5393(11) 0.017(2) Uani 1 1 d . . . . .
O45 O 0.1635(13) -0.2558(12) 0.5912(11) 0.018(2) Uani 1 1 d . U . . .
O35 O -0.3359(13) 0.7551(12) 0.5981(11) 0.017(2) Uani 1 1 d . . . . .
O21 O 0.4892(15) -0.0411(13) 0.9295(13) 0.021(3) Uani 1 1 d . . . . .
N33 N -0.4188(17) 1.2162(15) 0.1340(14) 0.021(3) Uani 1 1 d . . . . .
H33 H -0.381207 1.252991 0.078315 0.025 Uiso 1 1 calc R U . . .
N32 N -0.5745(15) 1.1930(15) 0.2643(12) 0.016(3) Uani 1 1 d . . . . .
H32 H -0.656752 1.212990 0.308979 0.019 Uiso 1 1 calc R U . . .
C14 C -0.0402(18) 0.5628(18) 0.7674(15) 0.015(3) Uani 1 1 d . . . . .
N12 N -0.0441(17) 0.6961(14) 0.7610(13) 0.018(3) Uani 1 1 d . . . . .
H12 H 0.016635 0.718666 0.715953 0.022 Uiso 1 1 calc R U . . .
O15 O 0.1913(13) 0.2470(11) 0.4391(11) 0.018(2) Uani 1 1 d . . . . .
C41 C 0.0644(17) -0.1882(17) 0.5151(17) 0.016(3) Uani 1 1 d . . . . .
N31 N -0.3360(15) 0.9972(14) 0.5041(12) 0.014(3) Uani 1 1 d . U . . .
H31A H -0.312931 1.043794 0.442795 0.017 Uiso 1 1 calc R U . . .
H31B H -0.250778 0.917480 0.525272 0.017 Uiso 1 1 calc R U . . .
H31C H -0.374607 1.056671 0.569484 0.017 Uiso 1 1 calc R U . . .
C11 C 0.2259(17) 0.3206(16) 0.5117(15) 0.012(3) Uani 1 1 d . . . . .
O22 O 0.5774(15) 0.0976(14) 0.7482(12) 0.020(3) Uani 1 1 d . . . . .
N22 N -0.4930(17) 0.6526(16) 0.7559(14) 0.020(3) Uani 1 1 d . . . . .
H22 H -0.437677 0.680106 0.709144 0.023 Uiso 1 1 calc R U . . .
N21 N -0.5469(14) 0.4970(13) 0.5027(12) 0.013(3) Uani 1 1 d . . . . .
H21A H -0.560397 0.548383 0.432838 0.016 Uiso 1 1 calc R U . . .
H21B H -0.611854 0.554169 0.561968 0.016 Uiso 1 1 calc R U . . .
H21C H -0.565120 0.420885 0.489644 0.016 Uiso 1 1 calc R U . . .
O23 O 0.3201(15) 0.2535(15) 0.9025(12) 0.025(3) Uani 1 1 d . . . . .
C26 C -0.5871(19) 0.518(2) 0.8423(16) 0.020(4) Uani 1 1 d . . . . .
H26 H -0.606241 0.440160 0.865317 0.024 Uiso 1 1 calc R U . . .
C46 C 0.2255(19) 0.025(2) 0.1542(15) 0.019(4) Uani 1 1 d . . . . .
H46 H 0.315230 -0.054300 0.124648 0.023 Uiso 1 1 calc R U . . .
C21 C -0.2770(19) 0.3157(17) 0.4674(16) 0.017(3) Uani 1 1 d . U . . .
N23 N -0.661(2) 0.658(2) 0.8872(16) 0.030(4) Uani 1 1 d . . . . .
H23 H -0.735736 0.690749 0.941755 0.036 Uiso 1 1 calc R U . . .
N11 N -0.0472(14) 0.5007(14) 0.4990(12) 0.015(3) Uani 1 1 d . . . . .
H11A H -0.034411 0.518326 0.419280 0.018 Uiso 1 1 calc R U . . .
H11B H -0.122070 0.581256 0.534008 0.018 Uiso 1 1 calc R U . . .
H11C H -0.072714 0.427781 0.504578 0.018 Uiso 1 1 calc R U . . .
C44 C 0.130(2) 0.0259(17) 0.2482(15) 0.020(4) Uani 1 1 d . . . . .
O44 O -0.5342(16) 0.5736(15) 0.2548(14) 0.025(3) Uani 1 1 d . . . . .
N41 N 0.1597(15) -0.0045(14) 0.5209(13) 0.016(3) Uani 1 1 d . U . . .
H41A H 0.133563 0.087887 0.498945 0.019 Uiso 1 1 calc R U . . .
H41B H 0.259950 -0.060581 0.504105 0.019 Uiso 1 1 calc R U . . .
H41C H 0.140238 -0.007984 0.601956 0.019 Uiso 1 1 calc R U . . .
C34 C -0.451(2) 1.0592(19) 0.2537(15) 0.017(4) Uani 1 1 d . . . . .
N42 N 0.0141(19) 0.1655(16) 0.2571(17) 0.026(4) Uani 1 1 d . . . . .
H42 H -0.062519 0.196170 0.310097 0.032 Uiso 1 1 calc R U . . .
C42 C 0.0700(17) -0.0581(16) 0.4515(14) 0.013(3) Uani 1 1 d . . . . .
H42A H -0.036060 0.021097 0.449349 0.016 Uiso 1 1 calc R U . . .
C16 C -0.1545(17) 0.5741(16) 0.8458(14) 0.011(3) Uani 1 1 d . . . . .
H16 H -0.182301 0.500998 0.866885 0.013 Uiso 1 1 calc R U . . .
O42 O -0.3092(19) 0.4282(16) 0.0776(14) 0.033(4) Uani 1 1 d . . . . .
C24 C -0.481(2) 0.5159(19) 0.7577(16) 0.018(4) Uani 1 1 d . . . . .
N13 N -0.2229(18) 0.7175(17) 0.8890(15) 0.024(3) Uani 1 1 d . . . . .
H13 H -0.297913 0.754560 0.943256 0.029 Uiso 1 1 calc R U . . .
C22 C -0.3887(18) 0.4438(16) 0.5415(15) 0.014(3) Uani 1 1 d . . . . .
H22A H -0.360355 0.523399 0.531452 0.017 Uiso 1 1 calc R U . . .
C31 C -0.4436(15) 0.8213(14) 0.5259(12) 0.006(3) Uani 1 1 d . U . . .
N43 N 0.1632(18) 0.1652(15) 0.1119(13) 0.021(3) Uani 1 1 d . . . . .
H43 H 0.202770 0.195703 0.052633 0.025 Uiso 1 1 calc R U . . .
O43 O -0.2445(16) 0.5483(14) 0.2784(13) 0.029(3) Uani 1 1 d . . . . .
O24 O 0.3172(15) 0.0640(14) 0.7264(12) 0.026(3) Uani 1 1 d . . . . .
C32 C -0.4492(17) 0.9541(15) 0.4627(13) 0.011(3) Uani 1 1 d . . . . .
H32A H -0.551445 1.035804 0.481203 0.014 Uiso 1 1 calc R U . . .
C33 C -0.4348(19) 0.9312(16) 0.3228(14) 0.015(3) Uani 1 1 d . . . . .
H33A H -0.334718 0.849896 0.301981 0.018 Uiso 1 1 calc R U . . .
H33B H -0.513029 0.904712 0.297509 0.018 Uiso 1 1 calc R U . . .
C43 C 0.128(2) -0.0970(17) 0.3197(16) 0.021(4) Uani 1 1 d . . . . .
H43A H 0.231970 -0.177522 0.319756 0.026 Uiso 1 1 calc R U . . .
H43B H 0.063518 -0.130699 0.278506 0.026 Uiso 1 1 calc R U . . .
C13 C 0.073(2) 0.4335(18) 0.7000(15) 0.020(4) Uani 1 1 d . . . . .
H13A H 0.040708 0.357254 0.706542 0.024 Uiso 1 1 calc R U . . .
H13B H 0.171202 0.397600 0.739947 0.024 Uiso 1 1 calc R U . . .
C23 C -0.3727(17) 0.3978(16) 0.6760(14) 0.014(3) Uani 1 1 d . . . . .
H23A H -0.391406 0.313186 0.685692 0.017 Uiso 1 1 calc R U . . .
H23B H -0.267963 0.369074 0.700297 0.017 Uiso 1 1 calc R U . . .
O12 O -0.204(2) 0.111(2) 0.9413(16) 0.047(5) Uani 1 1 d . . . . .
O41 O -0.4313(18) 0.7258(16) 0.0967(14) 0.034(4) Uani 1 1 d . . . . .
O31 O 0.1127(15) 0.5246(15) 0.2861(11) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.0969(17) 0.4590(16) 0.5630(14) 0.011(3) Uani 1 1 d . . . . .
H12A H 0.125682 0.538455 0.555164 0.014 Uiso 1 1 calc R U . . .
O33 O -0.1094(19) 0.7643(16) 0.1743(15) 0.049(5) Uani 1 1 d . . . . .
C36 C -0.3533(17) 1.0747(17) 0.1728(17) 0.016(3) Uani 1 1 d . . . . .
H36 H -0.256795 1.001240 0.147391 0.020 Uiso 1 1 calc R U . . .
O32 O 0.188(2) 0.655(3) 0.0942(17) 0.068(7) Uani 1 1 d . . . . .
O14 O -0.0477(17) 0.0383(16) 0.7176(12) 0.037(4) Uani 1 1 d . . . . .
C45 C 0.038(2) 0.246(2) 0.1721(16) 0.024(4) Uani 1 1 d . . . . .
H45 H -0.025898 0.344897 0.157913 0.029 Uiso 1 1 calc R U . . .
C25 C -0.599(2) 0.736(2) 0.8341(17) 0.024(4) Uani 1 1 d . . . . .
H25 H -0.627381 0.833995 0.850197 0.029 Uiso 1 1 calc R U . . .
C15 C -0.157(2) 0.7851(19) 0.8355(16) 0.022(4) Uani 1 1 d . . . . .
H15 H -0.183850 0.883816 0.847395 0.027 Uiso 1 1 calc R U . . .
O13 O -0.038(2) 0.2467(16) 0.8728(14) 0.048(5) Uani 1 1 d . . . . .
O11 O 0.1095(19) -0.036(2) 0.9348(16) 0.057(5) Uani 1 1 d . . . . .
C35 C -0.5505(19) 1.2873(17) 0.1971(15) 0.018(3) Uani 1 1 d . . . . .
H35 H -0.615280 1.387897 0.194083 0.021 Uiso 1 1 calc R U . . .
O34 O 0.030(3) 0.5011(16) 0.0585(17) 0.075(7) 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
Tc1 O12 1.678(16) . ?
Tc1 O14 1.752(14) . ?
Tc1 O13 1.674(15) . ?
Tc1 O11 1.688(15) . ?
Tc2 O21 1.711(13) . ?
Tc2 O22 1.714(14) . ?
Tc2 O23 1.720(13) . ?
Tc2 O24 1.698(14) . ?
Tc3 O31 1.701(13) . ?
Tc3 O33 1.674(15) . ?
Tc3 O32 1.71(2) . ?
Tc3 O34 1.667(16) . ?
Tc4 O44 1.708(15) . ?
Tc4 O42 1.698(14) . ?
Tc4 O43 1.726(14) . ?
Tc4 O41 1.722(14) . ?
O36 C31 1.219(18) . ?
O46 C41 1.24(2) . ?
O26 C21 1.26(2) . ?
O25 C21 1.26(2) . ?
O16 C11 1.216(19) . ?
O45 C41 1.26(2) . ?
O35 C31 1.274(17) . ?
N33 H33 0.8800 . ?
N33 C36 1.38(2) . ?
N33 C35 1.35(2) . ?
N32 H32 0.8800 . ?
N32 C34 1.38(2) . ?
N32 C35 1.33(2) . ?
C14 N12 1.38(2) . ?
C14 C16 1.37(2) . ?
C14 C13 1.49(2) . ?
N12 H12 0.8800 . ?
N12 C15 1.34(2) . ?
O15 C11 1.279(19) . ?
C41 C42 1.55(2) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
N31 C32 1.48(2) . ?
C11 C12 1.53(2) . ?
N22 H22 0.8800 . ?
N22 C24 1.38(2) . ?
N22 C25 1.32(2) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 H21C 0.9100 . ?
N21 C22 1.49(2) . ?
C26 H26 0.9500 . ?
C26 N23 1.39(2) . ?
C26 C24 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C44 1.38(2) . ?
C46 N43 1.38(2) . ?
C21 C22 1.52(2) . ?
N23 H23 0.8800 . ?
N23 C25 1.34(3) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
N11 C12 1.49(2) . ?
C44 N42 1.39(2) . ?
C44 C43 1.51(2) . ?
N41 H41A 0.9100 . ?
N41 H41B 0.9100 . ?
N41 H41C 0.9100 . ?
N41 C42 1.49(2) . ?
C34 C33 1.48(2) . ?
C34 C36 1.36(2) . ?
N42 H42 0.8800 . ?
N42 C45 1.33(2) . ?
C42 H42A 1.0000 . ?
C42 C43 1.53(2) . ?
C16 H16 0.9500 . ?
C16 N13 1.42(2) . ?
C24 C23 1.50(2) . ?
N13 H13 0.8800 . ?
N13 C15 1.29(2) . ?
C22 H22A 1.0000 . ?
C22 C23 1.54(2) . ?
C31 C32 1.52(2) . ?
N43 H43 0.8800 . ?
N43 C45 1.30(2) . ?
C32 H32A 1.0000 . ?
C32 C33 1.55(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.56(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C12 H12A 1.0000 . ?
C36 H36 0.9500 . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?
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
O12 Tc1 O14 108.6(8) . . ?
O12 Tc1 O11 111.0(10) . . ?
O13 Tc1 O12 108.5(8) . . ?
O13 Tc1 O14 111.4(7) . . ?
O13 Tc1 O11 108.2(10) . . ?
O11 Tc1 O14 109.1(8) . . ?
O21 Tc2 O22 109.6(6) . . ?
O21 Tc2 O23 107.7(6) . . ?
O22 Tc2 O23 111.4(7) . . ?
O24 Tc2 O21 108.0(7) . . ?
O24 Tc2 O22 109.8(6) . . ?
O24 Tc2 O23 110.3(7) . . ?
O31 Tc3 O32 108.2(8) . . ?
O33 Tc3 O31 110.7(7) . . ?
O33 Tc3 O32 109.2(11) . . ?
O34 Tc3 O31 107.5(8) . . ?
O34 Tc3 O33 111.3(10) . . ?
O34 Tc3 O32 109.9(12) . . ?
O44 Tc4 O43 109.1(7) . . ?
O44 Tc4 O41 110.2(7) . . ?
O42 Tc4 O44 110.0(8) . . ?
O42 Tc4 O43 109.4(8) . . ?
O42 Tc4 O41 109.0(8) . . ?
O41 Tc4 O43 109.1(7) . . ?
C36 N33 H33 126.3 . . ?
C35 N33 H33 126.3 . . ?
C35 N33 C36 107.5(14) . . ?
C34 N32 H32 125.1 . . ?
C35 N32 H32 125.1 . . ?
C35 N32 C34 109.8(14) . . ?
N12 C14 C13 123.9(15) . . ?
C16 C14 N12 107.5(13) . . ?
C16 C14 C13 128.6(16) . . ?
C14 N12 H12 126.1 . . ?
C15 N12 C14 107.9(15) . . ?
C15 N12 H12 126.1 . . ?
O46 C41 O45 127.2(15) . . ?
O46 C41 C42 115.4(15) . . ?
O45 C41 C42 117.4(14) . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C32 N31 H31A 109.5 . . ?
C32 N31 H31B 109.5 . . ?
C32 N31 H31C 109.5 . . ?
O16 C11 O15 125.9(14) . . ?
O16 C11 C12 116.9(14) . . ?
O15 C11 C12 117.2(14) . . ?
C24 N22 H22 124.8 . . ?
C25 N22 H22 124.8 . . ?
C25 N22 C24 110.4(15) . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C22 N21 H21A 109.5 . . ?
C22 N21 H21B 109.5 . . ?
C22 N21 H21C 109.5 . . ?
N23 C26 H26 127.0 . . ?
C24 C26 H26 127.0 . . ?
C24 C26 N23 105.9(17) . . ?
C44 C46 H46 127.2 . . ?
C44 C46 N43 105.5(15) . . ?
N43 C46 H46 127.2 . . ?
O26 C21 C22 114.4(15) . . ?
O25 C21 O26 127.5(15) . . ?
O25 C21 C22 118.0(15) . . ?
C26 N23 H23 125.4 . . ?
C25 N23 C26 109.1(16) . . ?
C25 N23 H23 125.4 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C12 N11 H11A 109.5 . . ?
C12 N11 H11B 109.5 . . ?
C12 N11 H11C 109.5 . . ?
C46 C44 N42 106.4(16) . . ?
C46 C44 C43 130.3(15) . . ?
N42 C44 C43 122.7(16) . . ?
H41A N41 H41B 109.5 . . ?
H41A N41 H41C 109.5 . . ?
H41B N41 H41C 109.5 . . ?
C42 N41 H41A 109.5 . . ?
C42 N41 H41B 109.5 . . ?
C42 N41 H41C 109.5 . . ?
N32 C34 C33 124.4(15) . . ?
C36 C34 N32 105.9(15) . . ?
C36 C34 C33 129.7(16) . . ?
C44 N42 H42 125.6 . . ?
C45 N42 C44 108.8(16) . . ?
C45 N42 H42 125.6 . . ?
C41 C42 H42A 107.5 . . ?
N41 C42 C41 111.5(13) . . ?
N41 C42 H42A 107.5 . . ?
N41 C42 C43 112.7(13) . . ?
C43 C42 C41 109.8(13) . . ?
C43 C42 H42A 107.5 . . ?
C14 C16 H16 127.2 . . ?
C14 C16 N13 105.6(14) . . ?
N13 C16 H16 127.2 . . ?
N22 C24 C23 123.0(15) . . ?
C26 C24 N22 106.4(15) . . ?
C26 C24 C23 130.5(16) . . ?
C16 N13 H13 125.7 . . ?
C15 N13 C16 108.7(15) . . ?
C15 N13 H13 125.7 . . ?
N21 C22 C21 112.6(14) . . ?
N21 C22 H22A 108.5 . . ?
N21 C22 C23 111.3(13) . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 C23 107.4(12) . . ?
C23 C22 H22A 108.5 . . ?
O36 C31 O35 126.3(14) . . ?
O36 C31 C32 116.8(13) . . ?
O35 C31 C32 116.8(13) . . ?
C46 N43 H43 124.7 . . ?
C45 N43 C46 110.6(15) . . ?
C45 N43 H43 124.7 . . ?
N31 C32 C31 114.4(12) . . ?
N31 C32 H32A 107.2 . . ?
N31 C32 C33 110.7(12) . . ?
C31 C32 H32A 107.2 . . ?
C31 C32 C33 109.7(12) . . ?
C33 C32 H32A 107.2 . . ?
C34 C33 C32 113.3(13) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C44 C43 C42 113.8(13) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C14 C13 C12 114.9(13) . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C24 C23 C22 112.0(13) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C11 C12 C13 107.8(12) . . ?
C11 C12 H12A 109.2 . . ?
N11 C12 C11 112.1(13) . . ?
N11 C12 C13 109.3(13) . . ?
N11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N33 C36 H36 125.9 . . ?
C34 C36 N33 108.1(15) . . ?
C34 C36 H36 125.9 . . ?
N42 C45 H45 125.7 . . ?
N43 C45 N42 108.6(16) . . ?
N43 C45 H45 125.7 . . ?
N22 C25 N23 108.1(17) . . ?
N22 C25 H25 125.9 . . ?
N23 C25 H25 125.9 . . ?
N12 C15 H15 124.8 . . ?
N13 C15 N12 110.3(16) . . ?
N13 C15 H15 124.8 . . ?
N33 C35 H35 125.8 . . ?
N32 C35 N33 108.4(14) . . ?
N32 C35 H35 125.8 . . ?

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
N33 H33 O42 0.88 2.26 2.94(2) 134.5 1_565 yes
N33 H33 O12 0.88 2.25 2.81(2) 120.8 1_564 yes
N32 H32 O15 0.88 1.96 2.823(17) 166.9 1_465 yes
N12 H12 O45 0.88 2.08 2.947(19) 170.5 1_565 yes
N31 H31A O25 0.91 2.09 2.840(17) 138.8 1_565 yes
N31 H31B O46 0.91 1.93 2.743(17) 147.2 1_565 yes
N31 H31C O22 0.91 2.01 2.856(19) 153.4 1_465 yes
N22 H22 O35 0.88 1.94 2.815(19) 173.8 . yes
N21 H21A O44 0.91 2.00 2.85(2) 154.9 . yes
N21 H21B O45 0.91 2.22 2.997(17) 142.5 1_465 yes
N21 H21C O16 0.91 1.92 2.754(18) 151.8 1_455 yes
N23 H23 O32 0.88 1.92 2.69(2) 146.0 1_456 yes
N11 H11A O31 0.91 2.06 2.859(18) 146.1 . yes
N11 H11B O35 0.91 2.17 3.063(17) 166.1 . yes
N11 H11C O26 0.91 1.88 2.768(19) 164.5 . yes
N41 H41A O15 0.91 2.09 2.920(17) 151.1 . yes
N41 H41B O36 0.91 1.87 2.751(17) 163.1 1_645 yes
N41 H41C O14 0.91 2.09 2.832(19) 137.6 . yes
N42 H42 O26 0.88 2.02 2.78(2) 144.9 . yes
C16 H16 O13 0.95 2.38 3.09(2) 131.3 . yes
N13 H13 O21 0.88 2.22 2.845(19) 127.4 1_465 yes
N13 H13 O41 0.88 2.21 3.01(2) 149.9 1_556 yes
N43 H43 O23 0.88 2.22 3.10(2) 174.9 1_554 yes
C12 H12A O46 1.00 2.49 3.180(19) 125.8 1_565 yes
C36 H36 O33 0.95 2.25 3.03(2) 139.5 . yes
C45 H45 O34 0.95 2.22 2.90(3) 128.3 . yes
C25 H25 O21 0.95 2.31 3.06(2) 135.7 1_465 yes
C35 H35 O44 0.95 2.53 3.15(2) 123.1 1_565 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
O36 C31 C32 N31 173.6(12) . . . . ?
O36 C31 C32 C33 -61.4(16) . . . . ?
O46 C41 C42 N41 159.2(14) . . . . ?
O46 C41 C42 C43 -75.0(18) . . . . ?
O26 C21 C22 N21 161.3(14) . . . . ?
O26 C21 C22 C23 -75.8(17) . . . . ?
O25 C21 C22 N21 -18(2) . . . . ?
O25 C21 C22 C23 104.6(17) . . . . ?
O16 C11 C12 N11 165.1(14) . . . . ?
O16 C11 C12 C13 -74.7(18) . . . . ?
O45 C41 C42 N41 -19.4(19) . . . . ?
O45 C41 C42 C43 106.3(17) . . . . ?
O35 C31 C32 N31 -6.0(18) . . . . ?
O35 C31 C32 C33 119.1(15) . . . . ?
N32 C34 C33 C32 -56(2) . . . . ?
N32 C34 C36 N33 -0.9(19) . . . . ?
C14 N12 C15 N13 1(2) . . . . ?
C14 C16 N13 C15 2(2) . . . . ?
C14 C13 C12 C11 174.7(14) . . . . ?
C14 C13 C12 N11 -63.3(19) . . . . ?
N12 C14 C16 N13 -2.0(19) . . . . ?
N12 C14 C13 C12 -47(2) . . . . ?
O15 C11 C12 N11 -11.6(19) . . . . ?
O15 C11 C12 C13 108.6(16) . . . . ?
C41 C42 C43 C44 177.0(14) . . . . ?
N31 C32 C33 C34 -57.4(17) . . . . ?
N22 C24 C23 C22 -52(2) . . . . ?
N21 C22 C23 C24 -55.2(18) . . . . ?
C26 N23 C25 N22 2(2) . . . . ?
C26 C24 C23 C22 125(2) . . . . ?
C46 C44 N42 C45 0(2) . . . . ?
C46 C44 C43 C42 148.7(19) . . . . ?
C46 N43 C45 N42 2(2) . . . . ?
C21 C22 C23 C24 -178.9(14) . . . . ?
N23 C26 C24 N22 1(2) . . . . ?
N23 C26 C24 C23 -177.0(18) . . . . ?
C44 C46 N43 C45 -1(2) . . . . ?
C44 N42 C45 N43 -1(2) . . . . ?
N41 C42 C43 C44 -57.9(19) . . . . ?
C34 N32 C35 N33 5(2) . . . . ?
N42 C44 C43 C42 -41(3) . . . . ?
C16 C14 N12 C15 1(2) . . . . ?
C16 C14 C13 C12 133.6(19) . . . . ?
C16 N13 C15 N12 -2(2) . . . . ?
C24 N22 C25 N23 -1(2) . . . . ?
C24 C26 N23 C25 -1(2) . . . . ?
C31 C32 C33 C34 175.4(13) . . . . ?
N43 C46 C44 N42 1(2) . . . . ?
N43 C46 C44 C43 172.1(18) . . . . ?
C33 C34 C36 N33 -178.8(17) . . . . ?
C43 C44 N42 C45 -172.0(17) . . . . ?
C13 C14 N12 C15 -178.1(16) . . . . ?
C13 C14 C16 N13 177.0(17) . . . . ?
C36 N33 C35 N32 -6(2) . . . . ?
C36 C34 C33 C32 121.6(19) . . . . ?
C25 N22 C24 C26 0(2) . . . . ?
C25 N22 C24 C23 178.1(17) . . . . ?
C35 N33 C36 C34 4(2) . . . . ?
C35 N32 C34 C33 175.5(16) . . . . ?
C35 N32 C34 C36 -3(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93953
2 0.06047

# start Validation Reply Form
_vrf_PLAT342_histc_lt_1_0m       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0225 Ang.
RESPONSE: The investigated single crystal was a small-sized and poorly
diffracted. It was impossible to obtain a better quality experiment even at 
a low temperature (100K).
;
_vrf_PLAT910_histc_lt_1_0m       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: Closed by beamstop.
;
####################################################################### 
# 
# 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_h
_database_code_depnum_ccdc_archive 'CCDC 2299031'
loop_
_audit_author_name
_audit_author_address
'Mikhail Grigoriev'
;IPCE RAS
Russia
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O4 Re, C6 H10 N3 O2'
_chemical_formula_sum            'C6 H10 N3 O6 Re'
_chemical_formula_weight         406.37
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2915(3)
_cell_length_b                   17.0748(5)
_cell_length_c                   19.5885(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3107.73(16)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.981
_cell_measurement_theta_min      3.240
_shelx_estimated_absorpt_T_max   0.333
_shelx_estimated_absorpt_T_min   0.182
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7352.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
# end Validation Reply Form
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53445
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_min         4.141
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11851
_reflns_number_total             13630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 
;
 Flack x determined using 4786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         13630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C12(H12A), C22(H22A), C32(H32A)
1.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B), C33(H33A,H33B)
1.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N13(H13), N22(H22), N23(H23), N32(H32), N33(H33), C15(H15),
 C16(H16), C25(H25), C26(H26), C35(H35), C36(H36)
1.d Idealised Me refined as rotating group:
 N11(H11A,H11B,H11C), N21(H21A,H21B,H21C), N31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.45239(3) 0.23717(2) 0.48630(2) 0.00961(4) Uani 1 1 d . . . . .
Re2 Re 0.55027(3) 0.70474(2) 0.32815(2) 0.01096(5) Uani 1 1 d . . . . .
Re3 Re 0.46395(3) 0.22148(2) 0.85076(2) 0.00993(5) Uani 1 1 d . . . . .
O11 O 0.5907(5) 0.2799(3) 0.4400(2) 0.0174(10) Uani 1 1 d . . . . .
O12 O 0.4712(5) 0.1369(2) 0.4876(2) 0.0193(9) Uani 1 1 d . . . . .
O13 O 0.2916(4) 0.2626(3) 0.4484(2) 0.0167(9) Uani 1 1 d . . . . .
O14 O 0.4518(5) 0.2725(2) 0.5690(2) 0.0168(9) Uani 1 1 d . . . . .
O15 O 0.5259(5) 0.6227(2) 0.5247(2) 0.0167(9) Uani 1 1 d . . . . .
O16 O 0.5795(4) 0.4969(2) 0.5014(2) 0.0163(10) Uani 1 1 d . . . . .
O21 O 0.5518(6) 0.7393(3) 0.4113(2) 0.0233(10) Uani 1 1 d . . . . .
O22 O 0.7164(5) 0.6631(3) 0.3119(2) 0.0227(11) Uani 1 1 d . . . . .
O23 O 0.4165(5) 0.6356(3) 0.3201(2) 0.0226(11) Uani 1 1 d . . . . .
O24 O 0.5185(5) 0.7824(2) 0.2739(2) 0.0178(9) Uani 1 1 d . . . . .
O25 O 0.0133(4) 0.8586(3) 0.1766(2) 0.0180(10) Uani 1 1 d . . . . .
O26 O 0.0684(4) 0.9857(2) 0.1595(2) 0.0156(9) Uani 1 1 d . . . . .
O31 O 0.4789(5) 0.2826(2) 0.9210(2) 0.0157(9) Uani 1 1 d . . . . .
O32 O 0.3018(5) 0.1711(3) 0.8542(2) 0.0192(10) Uani 1 1 d . . . . .
O33 O 0.6093(5) 0.1590(3) 0.8450(2) 0.0239(11) Uani 1 1 d . . . . .
O34 O 0.4581(5) 0.2783(3) 0.77776(19) 0.0206(10) Uani 1 1 d . . . . .
O35 O 0.9297(4) 0.3474(2) 0.6697(2) 0.0142(9) Uani 1 1 d . . . . .
O36 O 0.8716(4) 0.4753(2) 0.6748(2) 0.0138(9) Uani 1 1 d . . . . .
N11 N 0.7811(5) 0.6785(3) 0.5006(2) 0.0117(10) Uani 1 1 d . . . . .
H11A H 0.707071 0.706179 0.482081 0.018 Uiso 1 1 calc R U . . .
H11B H 0.865777 0.695425 0.482458 0.018 Uiso 1 1 calc R U . . .
H11C H 0.782322 0.685840 0.546631 0.018 Uiso 1 1 calc R U . . .
N12 N 1.0844(5) 0.5439(3) 0.4429(3) 0.0109(10) Uani 1 1 d . . . . .
H12 H 1.039443 0.521640 0.408395 0.013 Uiso 1 1 calc R U . . .
N13 N 1.2521(6) 0.5963(3) 0.5036(3) 0.0143(11) Uani 1 1 d . . . . .
H13 H 1.336692 0.614633 0.516028 0.017 Uiso 1 1 calc R U . . .
N21 N 0.2846(5) 0.8143(3) 0.1883(2) 0.0120(10) Uani 1 1 d . . . . .
H21A H 0.204469 0.786342 0.199266 0.018 Uiso 1 1 calc R U . . .
H21B H 0.358175 0.800212 0.216392 0.018 Uiso 1 1 calc R U . . .
H21C H 0.309436 0.804375 0.144229 0.018 Uiso 1 1 calc R U . . .
N22 N 0.5624(5) 0.9576(3) 0.2438(2) 0.0107(9) Uani 1 1 d . . . . .
H22 H 0.511017 0.980334 0.275946 0.013 Uiso 1 1 calc R U . . .
N23 N 0.7423(6) 0.9048(3) 0.1908(3) 0.0147(11) Uani 1 1 d . . . . .
H23 H 0.829136 0.886789 0.182117 0.018 Uiso 1 1 calc R U . . .
N31 N 0.6577(5) 0.3010(3) 0.6695(3) 0.0116(9) Uani 1 1 d . . . . .
H31A H 0.737843 0.271607 0.662080 0.017 Uiso 1 1 calc R U . . .
H31B H 0.583509 0.281702 0.644234 0.017 Uiso 1 1 calc R U . . .
H31C H 0.634116 0.299258 0.714552 0.017 Uiso 1 1 calc R U . . .
N32 N 0.3850(5) 0.4404(3) 0.5899(3) 0.0123(10) Uani 1 1 d . . . . .
H32 H 0.439613 0.460675 0.557694 0.015 Uiso 1 1 calc R U . . .
N33 N 0.1993(5) 0.3932(3) 0.6418(3) 0.0136(11) Uani 1 1 d . . . . .
H33 H 0.111251 0.376570 0.649823 0.016 Uiso 1 1 calc R U . . .
C11 C 0.6082(6) 0.5683(4) 0.5056(3) 0.0115(11) Uani 1 1 d . . . . .
C12 C 0.7618(6) 0.5932(3) 0.4853(3) 0.0092(10) Uani 1 1 d . . . . .
H12A H 0.774267 0.584872 0.435084 0.011 Uiso 1 1 calc R U . . .
C13 C 0.8717(6) 0.5433(3) 0.5232(3) 0.0109(11) Uani 1 1 d . . . . .
H13A H 0.858426 0.551150 0.572860 0.013 Uiso 1 1 calc R U . . .
H13B H 0.852210 0.487450 0.513196 0.013 Uiso 1 1 calc R U . . .
C14 C 1.0242(6) 0.5605(3) 0.5056(3) 0.0095(11) Uani 1 1 d . . . . .
C15 C 1.2207(6) 0.5669(4) 0.4428(3) 0.0139(12) Uani 1 1 d . . . . .
H15 H 1.285184 0.562916 0.405332 0.017 Uiso 1 1 calc R U . . .
C16 C 1.1308(7) 0.5936(4) 0.5443(3) 0.0139(12) Uani 1 1 d . . . . .
H16 H 1.122853 0.611282 0.590178 0.017 Uiso 1 1 calc R U . . .
C21 C 0.0984(6) 0.9167(4) 0.1750(3) 0.0109(11) Uani 1 1 d . . . . .
C22 C 0.2543(6) 0.9002(3) 0.1967(3) 0.0092(11) Uani 1 1 d . . . . .
H22A H 0.263520 0.913343 0.246248 0.011 Uiso 1 1 calc R U . . .
C23 C 0.3621(6) 0.9505(3) 0.1572(3) 0.0102(11) Uani 1 1 d . . . . .
H23A H 0.354403 0.938065 0.107988 0.012 Uiso 1 1 calc R U . . .
H23B H 0.336876 1.006360 0.163273 0.012 Uiso 1 1 calc R U . . .
C24 C 0.5128(6) 0.9380(3) 0.1796(3) 0.0107(11) Uani 1 1 d . . . . .
C25 C 0.6992(7) 0.9367(4) 0.2497(3) 0.0132(12) Uani 1 1 d . . . . .
H25 H 0.757169 0.943379 0.289185 0.016 Uiso 1 1 calc R U . . .
C26 C 0.6278(6) 0.9047(3) 0.1462(3) 0.0137(12) Uani 1 1 d . . . . .
H26 H 0.628073 0.885350 0.100698 0.016 Uiso 1 1 calc R U . . .
C31 C 0.8432(6) 0.4045(4) 0.6676(3) 0.0102(11) Uani 1 1 d . . . . .
C32 C 0.6865(6) 0.3840(3) 0.6491(3) 0.0089(10) Uani 1 1 d . . . . .
H32A H 0.676831 0.387438 0.598324 0.011 Uiso 1 1 calc R U . . .
C33 C 0.5772(6) 0.4404(4) 0.6807(3) 0.0124(12) Uani 1 1 d . . . . .
H33A H 0.580418 0.435177 0.730972 0.015 Uiso 1 1 calc R U . . .
H33B H 0.604603 0.494761 0.668983 0.015 Uiso 1 1 calc R U . . .
C34 C 0.4271(6) 0.4255(3) 0.6566(3) 0.0098(11) Uani 1 1 d . . . . .
C35 C 0.2482(6) 0.4189(4) 0.5827(3) 0.0130(12) Uani 1 1 d . . . . .
H35 H 0.194356 0.421631 0.541597 0.016 Uiso 1 1 calc R U . . .
C36 C 0.3085(7) 0.3968(4) 0.6883(3) 0.0134(12) Uani 1 1 d . . . . .
H36 H 0.302529 0.381678 0.734903 0.016 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 O11 1.733(4) . ?
Re1 O12 1.722(4) . ?
Re1 O13 1.724(4) . ?
Re1 O14 1.729(4) . ?
Re2 O21 1.733(4) . ?
Re2 O22 1.729(5) . ?
Re2 O23 1.722(4) . ?
Re2 O24 1.725(4) . ?
Re3 O31 1.733(4) . ?
Re3 O32 1.736(4) . ?
Re3 O33 1.725(4) . ?
Re3 O34 1.729(4) . ?
O15 C11 1.260(7) . ?
O16 C11 1.250(7) . ?
O25 C21 1.269(7) . ?
O26 C21 1.248(7) . ?
O35 C31 1.264(7) . ?
O36 C31 1.246(7) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
N11 C12 1.499(7) . ?
N12 H12 0.8800 . ?
N12 C14 1.380(7) . ?
N12 C15 1.326(7) . ?
N13 H13 0.8800 . ?
N13 C15 1.325(8) . ?
N13 C16 1.382(8) . ?
N21 H21A 0.9100 . ?
N21 H21B 0.9100 . ?
N21 H21C 0.9100 . ?
N21 C22 1.502(7) . ?
N22 H22 0.8800 . ?
N22 C24 1.380(7) . ?
N22 C25 1.325(7) . ?
N23 H23 0.8800 . ?
N23 C25 1.336(8) . ?
N23 C26 1.378(8) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
N31 C32 1.496(7) . ?
N32 H32 0.8800 . ?
N32 C34 1.389(8) . ?
N32 C35 1.330(7) . ?
N33 H33 0.8800 . ?
N33 C35 1.318(8) . ?
N33 C36 1.366(8) . ?
C11 C12 1.541(8) . ?
C12 H12A 1.0000 . ?
C12 C13 1.524(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(8) . ?
C14 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.535(8) . ?
C22 H22A 1.0000 . ?
C22 C23 1.529(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.483(8) . ?
C24 C26 1.376(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.541(7) . ?
C32 H32A 1.0000 . ?
C32 C33 1.530(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.494(7) . ?
C34 C36 1.356(8) . ?
C35 H35 0.9500 . ?
C36 H36 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
O12 Re1 O11 110.5(2) . . ?
O12 Re1 O13 110.2(2) . . ?
O12 Re1 O14 109.5(2) . . ?
O13 Re1 O11 108.1(2) . . ?
O13 Re1 O14 108.2(2) . . ?
O14 Re1 O11 110.2(2) . . ?
O22 Re2 O21 107.8(2) . . ?
O23 Re2 O21 109.1(2) . . ?
O23 Re2 O22 110.2(2) . . ?
O23 Re2 O24 110.3(2) . . ?
O24 Re2 O21 108.5(2) . . ?
O24 Re2 O22 110.9(2) . . ?
O31 Re3 O32 109.7(2) . . ?
O33 Re3 O31 111.2(2) . . ?
O33 Re3 O32 112.1(2) . . ?
O33 Re3 O34 108.5(2) . . ?
O34 Re3 O31 108.75(19) . . ?
O34 Re3 O32 106.4(2) . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C12 N11 H11A 109.5 . . ?
C12 N11 H11B 109.5 . . ?
C12 N11 H11C 109.5 . . ?
C14 N12 H12 125.5 . . ?
C15 N12 H12 125.5 . . ?
C15 N12 C14 109.1(5) . . ?
C15 N13 H13 125.5 . . ?
C15 N13 C16 109.0(5) . . ?
C16 N13 H13 125.5 . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
C22 N21 H21A 109.5 . . ?
C22 N21 H21B 109.5 . . ?
C22 N21 H21C 109.5 . . ?
C24 N22 H22 125.3 . . ?
C25 N22 H22 125.3 . . ?
C25 N22 C24 109.5(5) . . ?
C25 N23 H23 125.8 . . ?
C25 N23 C26 108.4(5) . . ?
C26 N23 H23 125.8 . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C32 N31 H31A 109.5 . . ?
C32 N31 H31B 109.5 . . ?
C32 N31 H31C 109.5 . . ?
C34 N32 H32 125.8 . . ?
C35 N32 H32 125.8 . . ?
C35 N32 C34 108.5(5) . . ?
C35 N33 H33 125.8 . . ?
C35 N33 C36 108.3(5) . . ?
C36 N33 H33 125.8 . . ?
O15 C11 C12 115.8(5) . . ?
O16 C11 O15 127.5(6) . . ?
O16 C11 C12 116.7(5) . . ?
N11 C12 C11 109.1(5) . . ?
N11 C12 H12A 108.8 . . ?
N11 C12 C13 111.4(5) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 C11 109.9(5) . . ?
C13 C12 H12A 108.8 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.5(5) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N12 C14 C13 123.4(5) . . ?
C16 C14 N12 106.6(5) . . ?
C16 C14 C13 130.0(6) . . ?
N12 C15 H15 125.6 . . ?
N13 C15 N12 108.8(5) . . ?
N13 C15 H15 125.6 . . ?
N13 C16 H16 126.8 . . ?
C14 C16 N13 106.5(5) . . ?
C14 C16 H16 126.8 . . ?
O25 C21 C22 115.9(5) . . ?
O26 C21 O25 127.2(6) . . ?
O26 C21 C22 116.8(5) . . ?
N21 C22 C21 109.0(5) . . ?
N21 C22 H22A 108.0 . . ?
N21 C22 C23 111.7(5) . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 C21 112.1(5) . . ?
C23 C22 H22A 108.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.9(5) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
N22 C24 C23 123.4(5) . . ?
C26 C24 N22 106.0(5) . . ?
C26 C24 C23 130.6(6) . . ?
N22 C25 N23 108.8(5) . . ?
N22 C25 H25 125.6 . . ?
N23 C25 H25 125.6 . . ?
N23 C26 H26 126.4 . . ?
C24 C26 N23 107.2(5) . . ?
C24 C26 H26 126.4 . . ?
O35 C31 C32 115.7(5) . . ?
O36 C31 O35 127.6(5) . . ?
O36 C31 C32 116.6(5) . . ?
N31 C32 C31 108.7(5) . . ?
N31 C32 H32A 107.8 . . ?
N31 C32 C33 111.7(5) . . ?
C31 C32 H32A 107.8 . . ?
C33 C32 C31 112.9(5) . . ?
C33 C32 H32A 107.8 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 112.7(5) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N32 C34 C33 121.9(5) . . ?
C36 C34 N32 105.6(5) . . ?
C36 C34 C33 132.5(6) . . ?
N32 C35 H35 125.4 . . ?
N33 C35 N32 109.3(5) . . ?
N33 C35 H35 125.4 . . ?
N33 C36 H36 125.8 . . ?
C34 C36 N33 108.3(5) . . ?
C34 C36 H36 125.8 . . ?

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
N11 H11A O21 0.91 2.08 2.946(7) 158.7 . yes
N11 H11B O31 0.91 1.92 2.801(6) 163.4 2_664 yes
N11 H11C O32 0.91 2.11 2.950(7) 153.1 3_656 yes
N12 H12 O26 0.88 1.78 2.651(7) 172.8 3_645 yes
N13 H13 O15 0.88 1.77 2.616(7) 160.1 1_655 yes
N21 H21A O34 0.91 2.42 3.264(7) 154.0 2_564 yes
N21 H21B O24 0.91 1.89 2.799(6) 173.7 . yes
N21 H21C O11 0.91 1.94 2.830(6) 165.8 3_655 yes
N22 H22 O36 0.88 1.78 2.645(6) 165.4 4_466 yes
N23 H23 O25 0.88 1.78 2.653(7) 170.8 1_655 yes
N31 H31A O13 0.91 2.30 2.839(6) 118.0 4_556 yes
N31 H31B O14 0.91 1.92 2.787(6) 158.2 . yes
N31 H31C O22 0.91 2.45 3.087(7) 127.7 2_665 yes
N31 H31C O34 0.91 2.08 2.844(6) 140.5 . yes
N32 H32 O16 0.88 1.81 2.684(7) 169.4 . yes
N33 H33 O35 0.88 1.80 2.680(6) 176.6 1_455 yes
C13 H13A O36 0.99 2.38 3.189(7) 138.0 . yes
C13 H13B O12 0.99 2.39 3.219(7) 140.4 4_556 yes
C15 H15 O23 0.95 2.41 3.235(8) 144.8 1_655 yes
C23 H23A O16 0.99 2.44 3.252(7) 138.4 3_655 yes
C25 H25 O33 0.95 2.41 3.053(7) 125.1 2_664 yes
C26 H26 O13 0.95 2.42 3.143(8) 132.4 3_655 yes
C33 H33A O26 0.99 2.54 3.377(7) 142.4 4_566 yes
C35 H35 O12 0.95 2.37 3.071(7) 130.1 4_456 yes
C36 H36 O34 0.95 2.43 3.016(8) 119.6 . 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
O15 C11 C12 N11 5.9(7) . . . . ?
O15 C11 C12 C13 128.4(6) . . . . ?
O16 C11 C12 N11 -174.0(5) . . . . ?
O16 C11 C12 C13 -51.5(7) . . . . ?
O25 C21 C22 N21 22.4(7) . . . . ?
O25 C21 C22 C23 146.5(5) . . . . ?
O26 C21 C22 N21 -159.4(5) . . . . ?
O26 C21 C22 C23 -35.3(7) . . . . ?
O35 C31 C32 N31 26.4(7) . . . . ?
O35 C31 C32 C33 150.9(5) . . . . ?
O36 C31 C32 N31 -157.6(5) . . . . ?
O36 C31 C32 C33 -33.1(7) . . . . ?
N11 C12 C13 C14 -60.9(7) . . . . ?
N12 C14 C16 N13 0.2(6) . . . . ?
N21 C22 C23 C24 -60.0(7) . . . . ?
N22 C24 C26 N23 0.3(7) . . . . ?
N31 C32 C33 C34 -63.3(7) . . . . ?
N32 C34 C36 N33 1.0(7) . . . . ?
C11 C12 C13 C14 178.0(5) . . . . ?
C12 C13 C14 N12 -68.6(7) . . . . ?
C12 C13 C14 C16 111.6(7) . . . . ?
C13 C14 C16 N13 -180.0(5) . . . . ?
C14 N12 C15 N13 1.3(7) . . . . ?
C15 N12 C14 C13 179.3(5) . . . . ?
C15 N12 C14 C16 -0.9(7) . . . . ?
C15 N13 C16 C14 0.5(7) . . . . ?
C16 N13 C15 N12 -1.1(7) . . . . ?
C21 C22 C23 C24 177.4(5) . . . . ?
C22 C23 C24 N22 -65.4(8) . . . . ?
C22 C23 C24 C26 112.2(7) . . . . ?
C23 C24 C26 N23 -177.6(6) . . . . ?
C24 N22 C25 N23 0.7(7) . . . . ?
C25 N22 C24 C23 177.5(5) . . . . ?
C25 N22 C24 C26 -0.6(7) . . . . ?
C25 N23 C26 C24 0.2(7) . . . . ?
C26 N23 C25 N22 -0.6(7) . . . . ?
C31 C32 C33 C34 173.9(5) . . . . ?
C32 C33 C34 N32 -68.9(7) . . . . ?
C32 C33 C34 C36 110.3(7) . . . . ?
C33 C34 C36 N33 -178.2(6) . . . . ?
C34 N32 C35 N33 1.8(7) . . . . ?
C35 N32 C34 C33 177.6(5) . . . . ?
C35 N32 C34 C36 -1.7(7) . . . . ?
C35 N33 C36 C34 0.1(7) . . . . ?
C36 N33 C35 N32 -1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_h                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: Closed by beamstop.
;
