# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_011018_80
_database_code_depnum_ccdc_archive 'CCDC 1903257'
loop_
_audit_author_name
_audit_author_address
'Andrey Zolotarev'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H11 N O2), 2(C5.5 H12 N O2)'
_chemical_formula_sum            'C21 H46 N4 O8'
_chemical_formula_weight         482.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H46 N4 O8'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6267(7)
_cell_length_b                   5.2704(2)
_cell_length_c                   13.8290(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.943(11)
_cell_angle_gamma                90
_cell_volume                     659.56(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6500
_cell_measurement_theta_min      4.8400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5431
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.981
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -24.00   0.50    1.40    --  -38.95  67.00 157.00   74
  2  ω   -104.00 -42.00   0.50    1.40    --  -38.95 -67.00  23.00  124
  3  ω     19.00  55.00   0.50    1.40    --   38.95  67.00 157.00   72
  4  ω    127.00 154.00   0.50    4.30    --  107.00  67.00 157.00   54
  5  ω     64.00 129.00   0.50    4.30    --  107.00 -67.00  23.00  130
  6  ω     84.00 123.00   0.50    4.30    --  107.00  67.00 157.00   78
  7  ω    -77.00 -40.00   0.50    1.40    --  -38.95 104.00 -60.00   74
  8  ω    -93.00 -62.00   0.50    1.40    --  -38.95 138.00 150.00   62
  9  ω     -5.00  31.00   0.50    1.40    --  -38.95  21.00-180.00   72
 10  ω    -59.00 -10.00   0.50    1.40    --  -38.95  21.00-180.00   98
 11  ω    -59.00 -16.00   0.50    1.40    --  -38.95 138.00 150.00   86
 12  ω    -18.00   8.00   0.50    1.40    --  -38.95 104.00 -60.00   52
 13  ω    -23.00  34.00   0.50    1.40    --   38.95 -43.00  30.00  114
 14  ω     70.00 102.00   0.50    1.40    --   38.95  21.00  90.00   64
 15  ω    -28.00   1.00   0.50    1.40    --   38.95 -32.00-150.00   58
 16  ω     40.00  98.00   0.50    1.40    --   38.95  43.00 -60.00  116
 17  ω     28.00  54.00   0.50    1.40    --   38.95  32.00 -90.00   52
 18  ω     44.00  69.00   0.50    1.40    --   38.95  32.00  90.00   50
 19  ω     63.00  89.00   0.50    1.40    --   38.95  67.00 157.00   52
 20  ω     22.00  47.00   0.50    1.40    --   38.95 -67.00  23.00   50
 21  ω     68.00  93.00   0.50    1.40    --   38.95  32.00 -30.00   50
 22  ω     27.00  52.00   0.50    1.40    --   38.95  21.00  90.00   50
 23  ω     22.00  83.00   0.50    1.40    --   38.95  43.00   0.00  122
 24  ω     34.00  77.00   0.50    1.40    --   38.95  32.00 -60.00   86
 25  ω    -13.00  49.00   0.50    1.40    --   38.95 -77.00 150.00  124
 26  ω     10.00  48.00   0.50    1.40    --   38.95 -32.00-150.00   76
 27  ω     95.00 121.00   0.50    4.30    --  107.00  37.00-120.00   52
 28  ω     39.00  69.00   0.50    4.30    --  107.00 -30.00-120.00   60
 29  ω     80.00 112.00   0.50    4.30    --  107.00-111.00  30.00   64
 30  ω    129.00 157.00   0.50    4.30    --  107.00  69.00-180.00   56
 31  ω     86.00 111.00   0.50    4.30    --  107.00  69.00-180.00   50
 32  ω    117.00 155.00   0.50    4.30    --  107.00  66.00-100.05   76
 33  ω     83.00 109.00   0.50    4.30    --  107.00  69.00 -90.00   52
 34  ω     83.00 109.00   0.50    4.30    --  107.00 -30.00-120.00   52
 35  ω     39.00  65.00   0.50    4.30    --  107.00-111.00 120.00   52
 36  ω     41.00  76.00   0.50    4.30    --  107.00-111.00 150.00   70
 37  ω    119.00 153.00   0.50    4.30    --  107.00  77.00 -90.00   68
 38  ω     81.00 110.00   0.50    4.30    --  107.00  77.00 -90.00   58
 39  ω     84.00 109.00   0.50    4.30    --  107.00  66.00-100.05   50
 40  ω     46.00  72.00   0.50    4.30    --  107.00-111.00  30.00   52
 41  ω     95.00 120.00   0.50    4.30    --  107.00 133.00  60.00   50
 42  ω    132.00 157.00   0.50    4.30    --  107.00  53.00 -60.00   50
 43  ω     88.00 116.00   0.50    4.30    --  107.00  53.00 -60.00   56
 44  ω    128.00 157.00   0.50    4.30    --  107.00  69.00-150.00   58
 45  ω     82.00 108.00   0.50    4.30    --  107.00-111.00 -60.00   52
 46  ω     83.00 109.00   0.50    4.30    --  107.00  69.00-150.00   52
 47  ω     40.00  73.00   0.50    4.30    --  107.00-111.00 -60.00   66
 48  ω     95.00 148.00   0.50    4.30    --  107.00  22.00  60.00  106
 49  ω     38.00 120.00   0.50    4.30    --  107.00 -22.00 150.00  164
 50  ω     88.00 129.00   0.50    4.30    --  107.00  22.00-120.00   82
 51  ω    115.00 141.00   0.50    4.30    --  107.00   7.00-180.00   52
 52  ω     58.00  96.00   0.50    4.30    --  107.00   7.00-180.00   76
 53  ω     83.00 108.00   0.50    4.30    --  107.00  69.00-120.00   50
 54  ω     39.00 112.00   0.50    4.30    --  107.00-111.00  90.00  146
 55  ω     93.00 155.00   0.50    4.30    --  107.00  45.00-120.00  124
 56  ω     69.00  95.00   0.50    4.30    --  107.00 -53.00 120.00   52
 57  ω    102.00 127.00   0.50    4.30    --  107.00 -53.00 120.00   50
 58  ω     85.00 111.00   0.50    4.30    --  107.00  61.00-120.00   52
 59  ω     89.00 114.00   0.50    4.30    --  107.00  61.00 -90.00   50
 60  ω     87.00 129.00   0.50    4.30    --  107.00  61.00 -60.00   84
 61  ω     39.00  75.00   0.50    4.30    --  107.00 -30.00 -30.00   72
 62  ω     82.00 108.00   0.50    4.30    --  107.00  77.00-120.00   52
 63  ω    121.00 146.00   0.50    4.30    --  107.00  77.00-120.00   50
 64  ω     38.00  86.00   0.50    4.30    --  107.00-111.00  60.00   96
 65  ω     97.00 122.00   0.50    4.30    --  107.00 -37.00  30.00   50
 66  ω     41.00  78.00   0.50    4.30    --  107.00 -37.00  30.00   74
 67  ω     83.00 120.00   0.50    4.30    --  107.00  77.00 -60.00   74
 68  ω     87.00 155.00   0.50    4.30    --  107.00  61.00 120.00  136
 69  ω    124.00 150.00   0.50    4.30    --  107.00 133.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1176440000
_diffrn_orient_matrix_UB_12      -0.0031997000
_diffrn_orient_matrix_UB_13      0.0525556000
_diffrn_orient_matrix_UB_21      -0.0800156000
_diffrn_orient_matrix_UB_22      0.2242189000
_diffrn_orient_matrix_UB_23      -0.0677765000
_diffrn_orient_matrix_UB_31      -0.0935085000
_diffrn_orient_matrix_UB_32      -0.1875282000
_diffrn_orient_matrix_UB_33      -0.0817730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                1848
_reflns_number_total             2475
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (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         0.351
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.025
_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)+(0.1467P)²+0.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2AA(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) C4A(0.5) H4AA(0.5)
 H4AB(0.5) H4AC(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C7A(0.5) H7A(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
 C3A(0.5) H3A(0.5)
3.a Ternary CH refined with riding coordinates:
 C2A(H2A), C2A(H2AA), C2(H2), C3(H3), C7A(H7A), C3A(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB)
3.c Idealised Me refined as rotating group:
 N1A(H1AA,H1AB,H1AC), N1(H1A,H1B,H1C), C4A(H4AA,H4AB,H4AC), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC)
;
_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
O2 O 0.1916(3) 0.5426(5) 0.5970(3) 0.0661(9) Uani 1 1 d . . . . .
O2A O 0.3265(3) 0.6336(5) 0.4067(3) 0.0685(10) Uani 1 1 d . . . . .
O1A O 0.2186(3) 0.2622(5) 0.3537(3) 0.0718(10) Uani 1 1 d . . . . .
O1 O 0.2859(4) 0.1530(5) 0.6306(3) 0.0734(11) Uani 1 1 d . . . . .
N1A N 0.0809(4) 0.8458(6) 0.4183(4) 0.0636(11) Uani 1 1 d . . . . .
H1AA H 0.124505 0.970289 0.393017 0.076 Uiso 1 1 calc GR . . . .
H1AB H 0.138275 0.809697 0.484149 0.076 Uiso 1 1 calc GR . . . .
H1AC H -0.009550 0.899227 0.417028 0.076 Uiso 1 1 calc GR . . . .
N1 N 0.4621(4) 0.7305(7) 0.6119(4) 0.0713(12) Uani 1 1 d . . . . .
H1A H 0.417558 0.696761 0.543726 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.558698 0.770154 0.624507 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.415912 0.863604 0.629953 0.086 Uiso 1 1 calc GR . . . .
C1A C 0.2148(4) 0.4926(7) 0.3737(4) 0.0628(13) Uani 1 1 d . . . . .
C1 C 0.2979(4) 0.3894(8) 0.6288(4) 0.0622(12) Uani 1 1 d . . . . .
C2A C 0.0639(4) 0.6142(7) 0.3539(4) 0.0623(13) Uani 1 1 d . . . . .
H2A H -0.010390 0.492664 0.363116 0.075 Uiso 0.5 1 calc R . P A 1
H2AA H 0.007661 0.491326 0.381550 0.075 Uiso 0.5 1 calc R . P B 2
C2 C 0.4526(5) 0.5049(8) 0.6727(5) 0.0737(16) Uani 1 1 d . . . . .
H2 H 0.527834 0.376811 0.669995 0.088 Uiso 1 1 calc R . . . .
C3 C 0.4848(6) 0.5915(12) 0.7879(6) 0.0908(19) Uani 1 1 d . . . . .
H3 H 0.407041 0.719602 0.785527 0.109 Uiso 1 1 calc R . . . .
C6A C 0.0142(15) 0.733(3) 0.2447(13) 0.078(4) Uani 0.5 1 d . . P C 1
H6AA H -0.075631 0.836071 0.234847 0.094 Uiso 0.5 1 calc R . P C 1
H6AB H 0.092742 0.849136 0.240353 0.094 Uiso 0.5 1 calc R . P C 1
C4A C -0.118(2) 0.389(3) 0.182(2) 0.085(5) Uani 0.5 1 d . . P C 2
H4AA H -0.048212 0.247927 0.195099 0.127 Uiso 0.5 1 calc GR . P C 2
H4AB H -0.161116 0.417973 0.107191 0.127 Uiso 0.5 1 calc GR . P C 2
H4AC H -0.197437 0.348095 0.208647 0.127 Uiso 0.5 1 calc GR . P C 2
C4 C 0.4696(11) 0.3816(18) 0.8596(8) 0.135(3) Uani 1 1 d . . . . .
H4A H 0.367593 0.319341 0.836009 0.203 Uiso 1 1 calc GR . . . .
H4B H 0.494890 0.448861 0.929608 0.203 Uiso 1 1 calc GR . . . .
H4C H 0.536657 0.241903 0.859378 0.203 Uiso 1 1 calc GR . . . .
C5 C 0.6320(10) 0.723(2) 0.8397(10) 0.137(4) Uani 1 1 d . . . . .
H5A H 0.712693 0.609006 0.840493 0.206 Uiso 1 1 calc GR . . . .
H5B H 0.641314 0.767584 0.910479 0.206 Uiso 1 1 calc GR . . . .
H5C H 0.636769 0.877722 0.801599 0.206 Uiso 1 1 calc GR . . . .
C5A C 0.0587(12) 0.7610(17) 0.1775(10) 0.071(3) Uani 0.5 1 d . . P C 2
H5AA H 0.112012 0.911419 0.212840 0.106 Uiso 0.5 1 calc GR . P C 2
H5AB H -0.007629 0.808759 0.108725 0.106 Uiso 0.5 1 calc GR . P C 2
H5AC H 0.129642 0.634183 0.171254 0.106 Uiso 0.5 1 calc GR . P C 2
C7A C -0.0172(14) 0.548(3) 0.1613(13) 0.095(4) Uani 0.5 1 d . . P C 1
H7A H 0.072986 0.442180 0.172147 0.114 Uiso 0.5 1 calc R . P C 1
C9A C -0.050(3) 0.690(6) 0.0629(15) 0.170(11) Uani 0.5 1 d . . P C 1
H9AA H -0.133995 0.803855 0.053679 0.256 Uiso 0.5 1 calc GR . P C 1
H9AB H -0.073771 0.570154 0.005480 0.256 Uiso 0.5 1 calc GR . P C 1
H9AC H 0.036890 0.790454 0.064905 0.256 Uiso 0.5 1 calc GR . P C 1
C8A C -0.134(4) 0.388(9) 0.161(4) 0.22(2) Uani 0.5 1 d . . P C 1
H8AA H -0.132673 0.363741 0.231064 0.331 Uiso 0.5 1 calc GR . P C 1
H8AB H -0.123005 0.223970 0.130820 0.331 Uiso 0.5 1 calc GR . P C 1
H8AC H -0.228081 0.465738 0.119064 0.331 Uiso 0.5 1 calc GR . P C 1
C3A C -0.0311(13) 0.650(2) 0.2387(12) 0.061(3) Uani 0.5 1 d . . P C 2
H3A H -0.109088 0.777821 0.236360 0.073 Uiso 0.5 1 calc R . P C 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
O2 C1 1.260(5) . ?
O2A C1A 1.257(5) . ?
O1A C1A 1.249(5) . ?
O1 C1 1.252(5) . ?
N1A C2A 1.487(6) . ?
N1 C2 1.477(6) . ?
C1A C2A 1.525(5) . ?
C1 C2 1.530(6) . ?
C2A C6A 1.551(19) . ?
C2A C3A 1.554(16) . ?
C2 C3 1.583(10) . ?
C3 C4 1.526(10) . ?
C3 C5 1.520(10) . ?
C6A C7A 1.46(2) . ?
C4A C3A 1.66(3) . ?
C5A C3A 1.518(13) . ?
C7A C9A 1.49(3) . ?
C7A C8A 1.40(5) . ?

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
O2A C1A C2A 117.5(3) . . ?
O1A C1A O2A 124.7(3) . . ?
O1A C1A C2A 117.8(4) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 O2 125.1(4) . . ?
O1 C1 C2 118.2(4) . . ?
N1A C2A C1A 109.5(4) . . ?
N1A C2A C6A 100.7(6) . . ?
N1A C2A C3A 114.8(5) . . ?
C1A C2A C6A 107.7(6) . . ?
C1A C2A C3A 115.3(5) . . ?
N1 C2 C1 109.6(4) . . ?
N1 C2 C3 108.2(4) . . ?
C1 C2 C3 110.1(4) . . ?
C4 C3 C2 114.6(6) . . ?
C5 C3 C2 115.9(6) . . ?
C5 C3 C4 107.7(7) . . ?
C7A C6A C2A 114.2(13) . . ?
C6A C7A C9A 107.9(17) . . ?
C8A C7A C6A 111(2) . . ?
C8A C7A C9A 112(3) . . ?
C2A C3A C4A 114.2(11) . . ?
C5A C3A C2A 111.8(10) . . ?
C5A C3A C4A 110.1(11) . . ?

_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 2.129
_oxdiff_exptl_absorpt_empirical_full_min 0.462
