# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ReCl(CO)3DMNA
_database_code_depnum_ccdc_archive 'CCDC 1897421'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 Cl N3 O3 Re, 0.59(H2 O)'
_chemical_formula_sum            'C13 H12.18 Cl N3 O3.59 Re'
_chemical_formula_weight         489.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H12.2 N3 O3.6 Cl Re'
_chemical_oxdiff_usercomment     'Ben Coulson BC269'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6764(2)
_cell_length_b                   12.05740(10)
_cell_length_c                   20.0284(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.0420(10)
_cell_angle_gamma                90
_cell_volume                     3049.38(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.7720
_cell_measurement_theta_min      3.9410
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    8.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1855
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0132
3 -2 1 0.0902
-3 2 -1 0.0585
-2 2 3 0.0549
2 -2 -3 0.0689
0 0 -1 0.0384
0 0 1 0.0504
1 1 -1 0.0042

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0002 -1.0002 1.0003 -0.0792 0.0329 0.0132
2.9996 -2.0011 1.0009 -0.0545 -0.1897 0.0748
-2.9996 2.0011 -1.0009 0.0545 0.1897 -0.0748
-1.9993 2.0013 2.9996 0.0520 0.1631 0.0804
1.9993 -2.0013 -2.9996 -0.0520 -0.1631 -0.0804
-0.0001 -0.0001 -1.0001 0.0055 -0.0058 -0.0346
0.0001 0.0001 1.0001 -0.0055 0.0058 0.0346
1.0002 1.0002 -1.0003 0.0792 -0.0329 -0.0132

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.088
_diffrn_reflns_theta_min         3.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  70.00   1.00   50.00    --   25.54 -19.00  90.00  117
  2  ω    -20.00  67.00   1.00   50.00    --   25.54 -99.00 -90.00   87
  3  ω    -97.00 -35.00   1.00   50.00    --  -25.86 147.00  47.00   62
  4  ω      4.00  94.00   1.00   50.00    --   25.54  57.00  90.00   90
  5  ω     35.00 101.00   1.00   50.00    --   25.54 178.00 120.00   66
  6  ω      4.00  29.00   1.00   50.00    --   25.54  57.00 -60.00   25
  7  ω      4.00  94.00   1.00   50.00    --   25.54  57.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196795000
_diffrn_orient_matrix_UB_12      0.0539530000
_diffrn_orient_matrix_UB_13      -0.0055502000
_diffrn_orient_matrix_UB_21      -0.0499355000
_diffrn_orient_matrix_UB_22      0.0228577000
_diffrn_orient_matrix_UB_23      0.0058344000
_diffrn_orient_matrix_UB_31      0.0166079000
_diffrn_orient_matrix_UB_32      0.0048251000
_diffrn_orient_matrix_UB_33      0.0346392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4563
_reflns_number_total             4946
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.102
_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)+(0.0136P)²+14.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          
;
The crystal exhibited disorder of the water of crystallisation
with the water occupying two sites.  The occupancy of the sites
partial loss of water from the crystal.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(O4)=Sof(H4A)=Sof(H4B)=FVAR(2)
3.a Free rotating group:
 O4(H4A,H4B), O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Re1 Re 0.29208(2) 0.54075(2) 0.59840(2) 0.01857(4) Uani 1 1 d . . . . .
Cl1 Cl 0.21668(7) 0.51367(8) 0.70811(4) 0.0351(2) Uani 1 1 d . . . . .
N1 N 0.43104(19) 0.44777(18) 0.64334(11) 0.0153(4) Uani 1 1 d . . . . .
O3 O 0.3942(2) 0.5671(2) 0.46704(12) 0.0340(6) Uani 1 1 d . . . . .
N2 N 0.28872(19) 0.3568(2) 0.59893(11) 0.0179(5) Uani 1 1 d . . . . .
O1 O 0.0836(2) 0.6132(3) 0.52221(13) 0.0403(7) Uani 1 1 d . . . . .
C12 C 0.3177(3) 0.6937(3) 0.61465(18) 0.0324(8) Uani 1 1 d . . . . .
C13 C 0.3558(3) 0.5559(2) 0.51654(15) 0.0224(6) Uani 1 1 d . . . . .
C11 C 0.1607(3) 0.5856(3) 0.55201(16) 0.0285(7) Uani 1 1 d . . . . .
O2 O 0.3329(3) 0.7856(2) 0.62519(18) 0.0550(9) Uani 1 1 d . . . . .
C1 C 0.3884(2) 0.3461(2) 0.62946(13) 0.0142(5) Uani 1 1 d . . . . .
N3 N 0.5737(3) 0.5530(2) 0.68573(14) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.5293(2) 0.4539(2) 0.67155(13) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.5893(2) 0.3548(2) 0.68645(13) 0.0170(5) Uani 1 1 d . . . . .
H3 H 0.6605 0.3600 0.7054 0.020 Uiso 1 1 calc R . . . .
C7 C 0.2315(2) 0.2663(3) 0.58583(14) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.4389(2) 0.2452(2) 0.64440(13) 0.0140(5) Uani 1 1 d . . . . .
C6 C 0.2759(2) 0.1622(3) 0.60106(14) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.2336 0.0980 0.5917 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5454(2) 0.2538(2) 0.67374(13) 0.0161(5) Uani 1 1 d . . . . .
H4 H 0.5854 0.1886 0.6843 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3787(2) 0.1486(2) 0.62926(14) 0.0187(5) Uani 1 1 d . . . . .
C10 C 0.1199(3) 0.2813(4) 0.55689(17) 0.0337(8) Uani 1 1 d . . . . .
H10A H 0.0765 0.3072 0.5919 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.0921 0.2103 0.5391 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.1177 0.3361 0.5207 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.4234(3) 0.0352(2) 0.64322(17) 0.0271(7) Uani 1 1 d . . . . .
H9A H 0.4664 0.0134 0.6071 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.3653 -0.0179 0.6458 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.4676 0.0359 0.6859 0.041 Uiso 1 1 calc GR . . . .
O4 O 0.5338(8) 0.7770(5) 0.7301(6) 0.076(5) Uani 0.458(12) 1 d . . P A 1
H4A H 0.4787 0.8174 0.7257 0.114 Uiso 0.458(12) 1 d G . P A 1
H4B H 0.5850 0.8225 0.7307 0.114 Uiso 0.458(12) 1 d G . P A 1
O5 O 0.6439(19) 0.786(2) 0.7325(9) 0.036(7) Uani 0.130(10) 1 d . . P B 2
H5A H 0.6907 0.7727 0.7644 0.055 Uiso 0.130(10) 1 d G . P B 2
H5B H 0.5897 0.8069 0.7513 0.055 Uiso 0.130(10) 1 d G . P B 2
H3A H 0.539(3) 0.604(4) 0.681(2) 0.026(11) Uiso 1 1 d . . . . .
H3B H 0.633(5) 0.553(4) 0.711(3) 0.058(16) Uiso 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 Cl1 2.4935(8) . ?
Re1 N1 2.212(2) . ?
Re1 N2 2.218(3) . ?
Re1 C12 1.896(4) . ?
Re1 C13 1.899(3) . ?
Re1 C11 1.912(3) . ?
N1 C1 1.358(3) . ?
N1 C2 1.324(4) . ?
O3 C13 1.150(4) . ?
N2 C1 1.360(4) . ?
N2 C7 1.324(4) . ?
O1 C11 1.149(4) . ?
C12 O2 1.141(4) . ?
C1 C8 1.395(4) . ?
N3 C2 1.340(4) . ?
N3 H3A 0.76(4) . ?
N3 H3B 0.87(6) . ?
C2 C3 1.433(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(4) . ?
C7 C6 1.398(4) . ?
C7 C10 1.492(4) . ?
C8 C4 1.428(4) . ?
C8 C5 1.411(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C9 1.497(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 O4 1.22(2) 2_656 ?
O4 H4A 0.8493 . ?
O4 H4B 0.8503 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8501 . ?

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
N1 Re1 Cl1 85.89(6) . . ?
N1 Re1 N2 60.41(9) . . ?
N2 Re1 Cl1 81.71(6) . . ?
C12 Re1 Cl1 92.82(12) . . ?
C12 Re1 N1 107.77(13) . . ?
C12 Re1 N2 167.14(13) . . ?
C12 Re1 C13 88.58(15) . . ?
C12 Re1 C11 86.37(16) . . ?
C13 Re1 Cl1 176.77(10) . . ?
C13 Re1 N1 90.91(11) . . ?
C13 Re1 N2 96.32(11) . . ?
C13 Re1 C11 88.39(14) . . ?
C11 Re1 Cl1 94.61(10) . . ?
C11 Re1 N1 165.82(13) . . ?
C11 Re1 N2 105.59(13) . . ?
C1 N1 Re1 94.89(17) . . ?
C2 N1 Re1 146.24(19) . . ?
C2 N1 C1 118.7(2) . . ?
C1 N2 Re1 94.55(17) . . ?
C7 N2 Re1 146.5(2) . . ?
C7 N2 C1 118.8(3) . . ?
O2 C12 Re1 179.2(4) . . ?
O3 C13 Re1 178.8(3) . . ?
O1 C11 Re1 177.6(3) . . ?
N1 C1 N2 110.1(2) . . ?
N1 C1 C8 125.1(3) . . ?
N2 C1 C8 124.7(3) . . ?
C2 N3 H3A 118(3) . . ?
C2 N3 H3B 117(3) . . ?
H3A N3 H3B 123(5) . . ?
N1 C2 N3 120.1(3) . . ?
N1 C2 C3 120.3(2) . . ?
N3 C2 C3 119.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
N2 C7 C6 119.6(3) . . ?
N2 C7 C10 117.5(3) . . ?
C6 C7 C10 122.9(3) . . ?
C1 C8 C4 115.1(2) . . ?
C1 C8 C5 116.4(3) . . ?
C5 C8 C4 128.5(3) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.7(3) . . ?
C5 C6 H6 118.6 . . ?
C3 C4 C8 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C8 C4 H4 120.0 . . ?
C8 C5 C9 121.7(3) . . ?
C6 C5 C8 117.6(3) . . ?
C6 C5 C9 120.7(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 O4 H4A 56.7 2_656 . ?
O4 O4 H4B 124.8 2_656 . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 105.1 . . ?

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
N3 H3A O4 0.76(4) 2.31(4) 2.902(8) 136(4) .

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 C1 N2 -1.4(2) . . . . ?
Re1 N1 C1 C8 178.7(2) . . . . ?
Re1 N1 C2 N3 5.8(5) . . . . ?
Re1 N1 C2 C3 -173.6(2) . . . . ?
Re1 N2 C1 N1 1.4(2) . . . . ?
Re1 N2 C1 C8 -178.7(2) . . . . ?
Re1 N2 C7 C6 -176.5(2) . . . . ?
Re1 N2 C7 C10 1.6(5) . . . . ?
N1 C1 C8 C4 -3.0(4) . . . . ?
N1 C1 C8 C5 176.5(2) . . . . ?
N1 C2 C3 C4 -1.9(4) . . . . ?
N2 C1 C8 C4 177.2(2) . . . . ?
N2 C1 C8 C5 -3.3(4) . . . . ?
N2 C7 C6 C5 -0.5(4) . . . . ?
C1 N1 C2 N3 179.9(2) . . . . ?
C1 N1 C2 C3 0.5(4) . . . . ?
C1 N2 C7 C6 -2.5(4) . . . . ?
C1 N2 C7 C10 175.6(3) . . . . ?
C1 C8 C4 C3 1.4(4) . . . . ?
C1 C8 C5 C6 0.1(4) . . . . ?
C1 C8 C5 C9 -179.6(3) . . . . ?
N3 C2 C3 C4 178.7(3) . . . . ?
C2 N1 C1 N2 -178.1(2) . . . . ?
C2 N1 C1 C8 2.0(4) . . . . ?
C2 C3 C4 C8 0.8(4) . . . . ?
C7 N2 C1 N1 -175.3(2) . . . . ?
C7 N2 C1 C8 4.6(4) . . . . ?
C7 C6 C5 C8 1.7(4) . . . . ?
C7 C6 C5 C9 -178.6(3) . . . . ?
C4 C8 C5 C6 179.6(3) . . . . ?
C4 C8 C5 C9 -0.2(4) . . . . ?
C5 C8 C4 C3 -178.0(3) . . . . ?
C10 C7 C6 C5 -178.5(3) . . . . ?

_olex2_date_sample_data_collection 2017-08-08
_olex2_exptl_crystal_mounting_method 'oil on 75 micrometre micromount'
_olex2_submission_original_sample_id BC269
_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.786
