# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_cd1570
_database_code_depnum_ccdc_archive 'CCDC 1562337'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_audit_creation_date             2017-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Mn N2 O4, C H4 O'
_chemical_formula_sum            'C13 H12 Mn N2 O5'
_chemical_formula_weight         331.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn1 C12 H10 N2'
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'
Mn Mn 0.3368 0.7283 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0292(3)
_cell_length_b                   13.5724(3)
_cell_length_c                   10.3629(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.700(3)
_cell_angle_gamma                90
_cell_volume                     1364.43(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7694
_cell_measurement_temperature    98
_cell_measurement_theta_max      40.4640
_cell_measurement_theta_min      2.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      98.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  55.00   0.50   30.00    --  -35.00  70.00  90.00  246
  2  ω    -68.00  31.00   0.50   30.00    --  -35.00  70.00 270.00  198
  3  ω    -72.00 -34.00   0.50   30.00    --  -35.00   0.00  90.00   76
  4  ω    -56.00 -20.00   0.50   30.00    --  -35.00  70.00   0.00   72
  5  ω   -125.00 -91.00   0.50   30.00    --  -35.00   0.00 180.00   68
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073163000
_diffrn_orient_matrix_UB_12      -0.0486174000
_diffrn_orient_matrix_UB_13      0.0259690000
_diffrn_orient_matrix_UB_21      -0.0354470000
_diffrn_orient_matrix_UB_22      -0.0186075000
_diffrn_orient_matrix_UB_23      -0.0633825000
_diffrn_orient_matrix_UB_31      0.0635028000
_diffrn_orient_matrix_UB_32      -0.0047851000
_diffrn_orient_matrix_UB_33      -0.0177348000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2455
_reflns_number_total             2678
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         1.060
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O5A(0.5) H5A(0.5) O5B(0.5) H5B(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 H13D(0.5) H13E(0.5) H13F(0.5)
3.a Riding coordinates:
 O5A(H5A), O5B(H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C13(H13D,H13E,H13F)
;
_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
Mn1 Mn 0.5000 0.5000 0.5000 0.0112(2) Uani 1 2 d S T P . .
Mn2 Mn 1.0000 0.5000 0.5000 0.0108(2) Uani 1 2 d S T P . .
O1 O 0.6682(3) 0.5877(2) 0.6125(3) 0.0182(7) Uani 1 1 d . . . . .
O2 O 0.8861(3) 0.5333(2) 0.6474(3) 0.0157(6) Uani 1 1 d . . . . .
O3 O 0.6140(3) 0.4643(2) 0.3541(3) 0.0161(6) Uani 1 1 d . . . . .
O4 O 0.8331(3) 0.4176(2) 0.3757(3) 0.0162(6) Uani 1 1 d . . . . .
N1 N 0.9313(4) 0.8581(3) 0.8858(4) 0.0154(7) Uani 1 1 d . . . . .
N2 N 0.5729(4) 0.1389(3) 0.1165(4) 0.0154(7) Uani 1 1 d . . . . .
C1 C 0.9718(5) 0.7688(3) 0.9349(5) 0.0205(9) Uani 1 1 d . . . . .
H1 H 1.0301 0.7645 1.0227 0.025 Uiso 1 1 calc R . . . .
C2 C 0.9336(5) 0.6823(3) 0.8649(5) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.9679 0.6207 0.9027 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8446(4) 0.6870(3) 0.7388(4) 0.0150(9) Uani 1 1 d . . . . .
C4 C 0.7997(5) 0.7791(3) 0.6870(5) 0.0200(9) Uani 1 1 d . . . . .
H4 H 0.7378 0.7852 0.6012 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8472(5) 0.8622(3) 0.7632(5) 0.0223(10) Uani 1 1 d . . . . .
H5 H 0.8185 0.9251 0.7262 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7962(4) 0.5942(3) 0.6584(4) 0.0132(8) Uani 1 1 d . . . . .
C7 C 0.7049(4) 0.1681(3) 0.1457(4) 0.0182(9) Uani 1 1 d . . . . .
H7 H 0.7698 0.1285 0.1166 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7504(4) 0.2530(3) 0.2158(5) 0.0200(9) Uani 1 1 d . . . . .
H8 H 0.8450 0.2708 0.2348 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6575(4) 0.3123(3) 0.2585(4) 0.0132(8) Uani 1 1 d . . . . .
C10 C 0.5209(5) 0.2834(4) 0.2279(5) 0.0233(10) Uani 1 1 d . . . . .
H10 H 0.4537 0.3222 0.2545 0.028 Uiso 1 1 calc R . . . .
C11 C 0.4836(5) 0.1963(4) 0.1573(5) 0.0266(11) Uani 1 1 d . . . . .
H11 H 0.3896 0.1766 0.1370 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7050(4) 0.4064(3) 0.3363(4) 0.0131(8) Uani 1 1 d . . . . .
O5A O 0.3388(14) 0.4781(9) -0.0339(11) 0.080(4) Uani 0.5 1 d . . . A 1
H5A H 0.4164 0.4925 -0.0456 0.120 Uiso 0.5 1 d R . . A 1
O5B O 0.4007(13) 0.4828(8) 0.0877(10) 0.066(3) Uani 0.5 1 d . . . A 2
H5B H 0.4775 0.5113 0.1059 0.099 Uiso 0.5 1 d R . . A 2
C13 C 0.3044(11) 0.5463(6) 0.0617(8) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.2988 0.6134 0.0259 0.111 Uiso 0.5 1 calc GR . . A 1
H13B H 0.3760 0.5434 0.1459 0.111 Uiso 0.5 1 calc GR . . A 1
H13C H 0.2154 0.5278 0.0776 0.111 Uiso 0.5 1 calc GR . . A 1
H13D H 0.2403 0.5306 -0.0242 0.111 Uiso 0.5 1 calc GR . . A 2
H13E H 0.3437 0.6119 0.0573 0.111 Uiso 0.5 1 calc GR . . A 2
H13F H 0.2550 0.5452 0.1321 0.111 Uiso 0.5 1 calc GR . . 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
Mn1 O1 2.150(3) 3_666 ?
Mn1 O1 2.150(3) . ?
Mn1 O3 2.169(3) 3_666 ?
Mn1 O3 2.169(3) . ?
Mn1 N2 2.258(4) 4_566 ?
Mn1 N2 2.258(4) 2_655 ?
Mn2 O2 2.175(3) . ?
Mn2 O2 2.175(3) 3_766 ?
Mn2 O4 2.149(3) . ?
Mn2 O4 2.149(3) 3_766 ?
Mn2 N1 2.274(4) 4_575 ?
Mn2 N1 2.274(3) 2_746 ?
O1 C6 1.254(5) . ?
O2 C6 1.249(5) . ?
O3 C12 1.253(5) . ?
O4 C12 1.255(5) . ?
N1 Mn2 2.274(3) 2_756 ?
N1 C1 1.337(6) . ?
N1 C5 1.336(6) . ?
N2 Mn1 2.258(4) 2_645 ?
N2 C7 1.341(6) . ?
N2 C11 1.334(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(6) . ?
C3 C4 1.391(6) . ?
C3 C6 1.520(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 C10 1.382(6) . ?
C9 C12 1.520(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9500 . ?
O5A H5A 0.8405 . ?
O5A C13 1.460(13) . ?
O5B H5B 0.8401 . ?
O5B C13 1.271(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 3_666 . ?
O1 Mn1 O3 91.23(11) 3_666 3_666 ?
O1 Mn1 O3 88.78(11) 3_666 . ?
O1 Mn1 O3 88.77(11) . 3_666 ?
O1 Mn1 O3 91.23(11) . . ?
O1 Mn1 N2 93.97(12) . 4_566 ?
O1 Mn1 N2 86.03(12) . 2_655 ?
O1 Mn1 N2 93.97(12) 3_666 2_655 ?
O1 Mn1 N2 86.03(12) 3_666 4_566 ?
O3 Mn1 O3 180.0 . 3_666 ?
O3 Mn1 N2 88.29(12) 3_666 4_566 ?
O3 Mn1 N2 91.71(12) . 4_566 ?
O3 Mn1 N2 88.29(12) . 2_655 ?
O3 Mn1 N2 91.71(12) 3_666 2_655 ?
N2 Mn1 N2 180.0 4_566 2_655 ?
O2 Mn2 O2 180.0 3_766 . ?
O2 Mn2 N1 87.40(12) 3_766 4_575 ?
O2 Mn2 N1 92.60(12) 3_766 2_746 ?
O2 Mn2 N1 92.60(12) . 4_575 ?
O2 Mn2 N1 87.40(12) . 2_746 ?
O4 Mn2 O2 93.52(11) 3_766 3_766 ?
O4 Mn2 O2 93.52(11) . . ?
O4 Mn2 O2 86.48(11) . 3_766 ?
O4 Mn2 O2 86.48(11) 3_766 . ?
O4 Mn2 O4 180.0 3_766 . ?
O4 Mn2 N1 92.39(12) . 4_575 ?
O4 Mn2 N1 92.39(12) 3_766 2_746 ?
O4 Mn2 N1 87.61(12) . 2_746 ?
O4 Mn2 N1 87.61(12) 3_766 4_575 ?
N1 Mn2 N1 180.00(17) 4_575 2_746 ?
C6 O1 Mn1 146.3(3) . . ?
C6 O2 Mn2 136.2(3) . . ?
C12 O3 Mn1 140.8(3) . . ?
C12 O4 Mn2 146.7(3) . . ?
C1 N1 Mn2 123.2(3) . 2_756 ?
C5 N1 Mn2 119.6(3) . 2_756 ?
C5 N1 C1 117.2(4) . . ?
C7 N2 Mn1 122.3(3) . 2_645 ?
C11 N2 Mn1 120.3(3) . 2_645 ?
C11 N2 C7 117.4(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 C6 121.3(4) . . ?
C4 C3 C6 120.4(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 C3 114.9(4) . . ?
O2 C6 O1 127.7(4) . . ?
O2 C6 C3 117.4(4) . . ?
N2 C7 H7 118.6 . . ?
N2 C7 C8 122.9(4) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C12 120.7(4) . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 C12 121.3(4) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 123.4(4) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
O3 C12 O4 126.8(4) . . ?
O3 C12 C9 117.6(4) . . ?
O4 C12 C9 115.6(4) . . ?
C13 O5A H5A 109.7 . . ?
C13 O5B H5B 109.8 . . ?
O5A C13 H13A 109.5 . . ?
O5A C13 H13B 109.5 . . ?
O5A C13 H13C 109.5 . . ?
O5B C13 H13D 109.5 . . ?
O5B C13 H13E 109.5 . . ?
O5B C13 H13F 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C6 O2 0.1(8) . . . . ?
Mn1 O1 C6 C3 -178.6(4) . . . . ?
Mn1 O3 C12 O4 -85.4(6) . . . . ?
Mn1 O3 C12 C9 94.9(5) . . . . ?
Mn1 N2 C7 C8 179.5(3) 2_645 . . . ?
Mn1 N2 C11 C10 -179.2(4) 2_645 . . . ?
Mn2 O2 C6 O1 84.4(6) . . . . ?
Mn2 O2 C6 C3 -96.9(4) . . . . ?
Mn2 O4 C12 O3 11.6(8) . . . . ?
Mn2 O4 C12 C9 -168.7(3) . . . . ?
Mn2 N1 C1 C2 -178.2(4) 2_756 . . . ?
Mn2 N1 C5 C4 -179.6(4) 2_756 . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
N2 C7 C8 C9 -0.4(7) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C6 -178.5(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C6 O1 129.2(4) . . . . ?
C2 C3 C6 O2 -49.7(6) . . . . ?
C3 C4 C5 N1 -1.9(7) . . . . ?
C4 C3 C6 O1 -50.7(6) . . . . ?
C4 C3 C6 O2 130.5(4) . . . . ?
C5 N1 C1 C2 1.3(7) . . . . ?
C6 C3 C4 C5 -179.5(4) . . . . ?
C7 N2 C11 C10 -0.2(8) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C7 C8 C9 C12 179.9(4) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C8 C9 C12 O3 169.2(4) . . . . ?
C8 C9 C12 O4 -10.5(6) . . . . ?
C9 C10 C11 N2 -0.4(8) . . . . ?
C10 C9 C12 O3 -10.6(6) . . . . ?
C10 C9 C12 O4 169.6(4) . . . . ?
C11 N2 C7 C8 0.6(7) . . . . ?
C12 C9 C10 C11 -179.6(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.886
