# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_387
_database_code_depnum_ccdc_archive 'CCDC 2049408'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Kimura'
;BIKAKEN
Japan
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_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(C18 H19 N O2)'
_chemical_formula_sum            'C36 H38 N2 O4'
_chemical_formula_weight         562.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     Raj
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                   10.47410(10)
_cell_length_b                   10.48660(10)
_cell_length_c                   13.73150(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.0810(10)
_cell_angle_gamma                90
_cell_volume                     1489.33(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25043
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      76.0470
_cell_measurement_theta_min      3.2570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28665
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.213
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  60.00   0.50    0.05    --   47.95 -25.00  20.00  172
  2  ω     41.00  68.00   0.50    0.05    --   47.95  38.00 -90.00   54
  3  ω     36.00 122.00   0.50    0.05    --   47.95  25.00-175.00  172
  4  ω     93.00 174.00   0.50    0.11    --  106.49  25.00-175.00  162
  5  ω    144.00 170.00   0.50    0.11    --  106.49  61.00 -60.00   52
  6  ω     91.00 119.00   0.50    0.11    --  106.49  61.00 -60.00   56
  7  ω     92.00 118.00   0.50    0.11    --  106.49  61.00 -90.00   52
  8  ω     98.00 127.00   0.50    0.11    --  106.49  45.00-120.00   58
  9  ω     86.00 112.00   0.50    0.11    --  106.49  77.00 -90.00   52
 10  ω     85.00 111.00   0.50    0.11    --  106.49  77.00-120.00   52
 11  ω     85.00 120.00   0.50    0.11    --  106.49  77.00-150.00   70
 12  ω     84.00 111.00   0.50    0.11    --  106.49  77.00-180.00   54
 13  ω     33.00 110.00   0.50    0.05    --   47.95  57.00 -60.00  154
 14  ω     31.00  60.00   0.50    0.11    --  106.49 -25.00  20.00   58
 15  ω     36.00  93.00   0.50    0.05    --   47.95  38.00-120.00  114
 16  ω    -60.00  27.00   0.50    0.05    --  -47.95  25.00-175.00  174
 17  ω    -66.00 -25.00   0.50    0.11    -- -100.00  25.00-175.00   82
 18  ω    -81.00 -32.00   0.50    0.11    -- -100.00  45.00 -60.00   98
 19  ω    -67.00 -25.00   0.50    0.11    -- -100.00  30.00   0.00   84
 20  ω    -77.00 -30.00   0.50    0.11    -- -100.00  61.00  30.00   94
 21  ω    -70.00 -28.00   0.50    0.11    -- -100.00  45.00   0.00   84
 22  ω    -66.00 -27.00   0.50    0.11    -- -100.00 125.00 -60.00   78
 23  ω    -96.00 -20.00   0.50    0.05    --  -47.95 125.00 -60.00  152
 24  ω   -102.00 -33.00   0.50    0.11    -- -100.00  61.00 -60.00  138
 25  ω   -116.00 -90.00   0.50    0.11    -- -100.00  61.00  30.00   52
 26  ω   -116.00 -80.00   0.50    0.11    -- -100.00 125.00 -60.00   72
 27  ω   -122.00 -36.00   0.50    0.05    --  -47.95 -25.00  20.00  172
 28  ω    -70.00 -31.00   0.50    0.11    -- -100.00  45.00 150.00   78
 29  ω   -110.00 -84.00   0.50    0.11    -- -100.00 -61.00   0.00   52
 30  ω   -102.00 -77.00   0.50    0.11    -- -100.00 -78.00 -19.05   50
 31  ω   -103.00 -77.00   0.50    0.11    -- -100.00 -77.00 -60.00   52
 32  ω   -104.00 -78.00   0.50    0.11    -- -100.00 -77.00 -73.19   52
 33  ω   -101.00 -76.00   0.50    0.11    -- -100.00 -79.00 -59.08   50
 34  ω   -104.00 -78.00   0.50    0.11    -- -100.00 -77.00 -30.00   52
 35  ω   -109.00 -83.00   0.50    0.11    -- -100.00 -64.00 -70.68   52
 36  ω   -101.00 -75.00   0.50    0.11    -- -100.00 -82.00-104.47   52
 37  ω   -103.00 -77.00   0.50    0.11    -- -100.00 -77.00 -90.00   52
 38  ω   -110.00 -84.00   0.50    0.11    -- -100.00 -61.00 -60.00   52
 39  ω   -111.00 -85.00   0.50    0.11    -- -100.00 -61.00 -30.00   52
 40  ω   -114.00 -87.00   0.50    0.11    -- -100.00 -43.00 -75.11   54
 41  ω   -117.00 -84.00   0.50    0.11    -- -100.00 -61.00-120.00   66
 42  ω   -114.00 -84.00   0.50    0.11    -- -100.00 -60.00 -96.28   60
 43  ω   -124.00 -84.00   0.50    0.11    -- -100.00 -66.00  -7.30   80
 44  ω   -105.00 -80.00   0.50    0.11    -- -100.00 -77.00   0.00   50
 45  ω   -120.00 -25.00   0.50    0.05    --  -47.95 -77.00 -30.00  190
 46  ω   -120.00 -25.00   0.50    0.05    --  -47.95 -77.00-120.00  190
 47  ω   -120.00 -25.00   0.50    0.05    --  -47.95 -77.00 -90.00  190
 48  ω   -125.00 -86.00   0.50    0.11    -- -100.00 -52.00 -94.98   78
 49  ω   -156.00 -86.00   0.50    0.11    -- -100.00 -54.00 -15.14  140
 50  ω   -167.00-141.00   0.50    0.11    -- -100.00 -82.00-104.47   52
 51  ω   -172.00-125.00   0.50    0.11    -- -100.00 -77.00 -73.19   94
 52  ω   -173.00 -87.00   0.50    0.11    -- -100.00 -25.00  20.00  172
 53  ω   -173.00-119.00   0.50    0.11    -- -100.00 -79.00 -59.08  108
 54  ω   -173.00-140.00   0.50    0.11    -- -100.00 -77.00 -90.00   66
 55  ω   -171.00 -85.00   0.50    0.11    -- -100.00 -58.00 -29.21  172
 56  ω   -173.00 -77.00   0.50    0.11    -- -100.00 -77.00-123.75  192
 57  ω   -172.00-146.00   0.50    0.11    -- -100.00 -78.00 -19.05   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1370458000
_diffrn_orient_matrix_UB_12      0.0104251000
_diffrn_orient_matrix_UB_13      0.0266659000
_diffrn_orient_matrix_UB_21      0.0512671000
_diffrn_orient_matrix_UB_22      -0.0470031000
_diffrn_orient_matrix_UB_23      0.1051868000
_diffrn_orient_matrix_UB_31      0.0276338000
_diffrn_orient_matrix_UB_32      0.1388643000
_diffrn_orient_matrix_UB_33      0.0335880000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                5673
_reflns_number_total             5802
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_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         0.341
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 2511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.038
_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)+(0.0436P)²+0.2272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0746
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00J(H00D,H00E), C00O(H00Q,H00S), C00T(H00F,H00H), C00U(H00U,
 H00V), C00W(H00W,H00Y)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C00B(H00B), C00G(H00G), C00H(H00O), C00I(H00I), C00K(H00P),
 C00L(H00L), C00M(H00M), C00Q(H00T), C00R(H00R), C00X(H00X), C00Y(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016)
2.d Idealised Me refined as rotating group:
 C00V(H00J,H00K,H00N), C00Z(H00,H,HA)
;
_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
O001 O 0.23446(11) 0.01874(12) 0.54234(9) 0.0222(3) Uani 1 1 d . . . . .
O002 O 0.64577(12) -0.47525(13) 0.76131(8) 0.0248(3) Uani 1 1 d . . . . .
O003 O 0.34661(11) 0.18987(12) 0.50888(9) 0.0234(3) Uani 1 1 d . . . . .
O004 O 0.56463(13) -0.32907(16) 0.85381(10) 0.0355(4) Uani 1 1 d . . . . .
N1 N 0.53922(14) -0.07574(15) 0.55660(11) 0.0219(3) Uani 1 1 d . . . . .
H1 H 0.520365 -0.136336 0.512325 0.026 Uiso 1 1 calc R . . . .
N2 N 0.63220(15) -0.58584(19) 0.99887(12) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.595853 -0.605968 1.050358 0.037 Uiso 1 1 d R . . . .
C007 C 0.33445(15) 0.09981(16) 0.56106(12) 0.0173(3) Uani 1 1 d . . . . .
C008 C 0.63029(15) 0.01720(17) 0.54492(12) 0.0188(3) Uani 1 1 d . . . . .
C009 C 0.28032(16) 0.19173(18) 0.75400(12) 0.0211(3) Uani 1 1 d . . . . .
C00A C 0.64652(16) -0.40712(19) 0.84344(12) 0.0248(4) Uani 1 1 d . . . . .
C00B C 0.71456(16) -0.00100(18) 0.47595(12) 0.0206(3) Uani 1 1 d . . . . .
H00B H 0.712264 -0.078675 0.440119 0.025 Uiso 1 1 calc R . . . .
C00C C 0.54105(15) 0.15600(17) 0.66955(12) 0.0206(3) Uani 1 1 d . . . . .
H00A H 0.508889 0.244792 0.662037 0.025 Uiso 1 1 calc R . . . .
H00C H 0.588280 0.146307 0.737503 0.025 Uiso 1 1 calc R . . . .
C00D C 0.68944(17) -0.6925(2) 0.96215(13) 0.0259(4) Uani 1 1 d . . . . .
C00E C 0.63360(15) 0.13257(18) 0.59702(12) 0.0194(3) Uani 1 1 d . . . . .
C00F C 0.79171(16) -0.67531(19) 0.90788(12) 0.0232(4) Uani 1 1 d . . . . .
C00G C 0.15128(17) 0.20489(19) 0.71086(13) 0.0240(4) Uani 1 1 d . . . . .
H00G H 0.107691 0.134718 0.676676 0.029 Uiso 1 1 calc R . . . .
C00H C 1.1065(2) -0.2300(2) 0.79031(15) 0.0303(4) Uani 1 1 d . . . . .
H00O H 1.197706 -0.238231 0.796401 0.036 Uiso 1 1 calc R . . . .
C00I C 0.80059(16) 0.09355(19) 0.46011(13) 0.0236(4) Uani 1 1 d . . . . .
H00I H 0.856208 0.080987 0.412584 0.028 Uiso 1 1 calc R . . . .
C00J C 0.47578(16) -0.07086(18) 0.64332(12) 0.0212(3) Uani 1 1 d . . . . .
H00D H 0.537780 -0.094634 0.702628 0.025 Uiso 1 1 calc R . . . .
H00E H 0.402970 -0.132106 0.636113 0.025 Uiso 1 1 calc R . . . .
C00K C 0.84353(17) -0.7830(2) 0.86951(13) 0.0255(4) Uani 1 1 d . . . . .
H00P H 0.911387 -0.772483 0.831738 0.031 Uiso 1 1 calc R . . . .
C00L C 0.72263(17) 0.22539(19) 0.58068(13) 0.0252(4) Uani 1 1 d . . . . .
H00L H 0.726154 0.303118 0.616539 0.030 Uiso 1 1 calc R . . . .
C00M C 0.08554(19) 0.3185(2) 0.71696(14) 0.0291(4) Uani 1 1 d . . . . .
H00M H -0.002040 0.325906 0.686353 0.035 Uiso 1 1 calc R . . . .
C00N C 0.90868(18) -0.26462(18) 0.85764(13) 0.0254(4) Uani 1 1 d . . . . .
C00O C 0.84825(17) -0.54460(19) 0.89618(13) 0.0236(4) Uani 1 1 d . . . . .
H00Q H 0.862422 -0.534269 0.827024 0.028 Uiso 1 1 calc R . . . .
H00S H 0.933581 -0.539151 0.938847 0.028 Uiso 1 1 calc R . . . .
C00P C 0.42552(16) 0.06453(17) 0.65487(12) 0.0189(3) Uani 1 1 d . . . . .
C00Q C 1.04231(18) -0.27555(19) 0.86458(13) 0.0264(4) Uani 1 1 d . . . . .
H00T H 1.090556 -0.314816 0.921048 0.032 Uiso 1 1 calc R . . . .
C00R C 0.34135(18) 0.2963(2) 0.80474(13) 0.0268(4) Uani 1 1 d . . . . .
H00R H 0.429219 0.289675 0.834809 0.032 Uiso 1 1 calc R . . . .
C00S C 0.76346(17) -0.43478(19) 0.92215(12) 0.0241(4) Uani 1 1 d . . . . .
C00T C 0.35147(17) 0.06872(18) 0.74417(12) 0.0222(4) Uani 1 1 d . . . . .
H00F H 0.288529 -0.002385 0.738009 0.027 Uiso 1 1 calc R . . . .
H00H H 0.413869 0.054749 0.805299 0.027 Uiso 1 1 calc R . . . .
C00U C 0.71069(18) -0.4712(2) 1.01659(13) 0.0287(4) Uani 1 1 d . . . . .
H00U H 0.783373 -0.486625 1.070760 0.034 Uiso 1 1 calc R . . . .
H00V H 0.657712 -0.400530 1.036472 0.034 Uiso 1 1 calc R . . . .
C00V C 0.14220(17) 0.0503(2) 0.45595(15) 0.0292(4) Uani 1 1 d . . . . .
H00J H 0.184848 0.047111 0.397398 0.044 Uiso 1 1 calc GR . . . .
H00K H 0.108330 0.136289 0.463171 0.044 Uiso 1 1 calc GR . . . .
H00N H 0.070849 -0.011197 0.448688 0.044 Uiso 1 1 calc GR . . . .
C00W C 0.84146(18) -0.3094(2) 0.94139(13) 0.0280(4) Uani 1 1 d . . . . .
H00W H 0.782015 -0.241245 0.956274 0.034 Uiso 1 1 calc R . . . .
H00Y H 0.907484 -0.321124 1.000768 0.034 Uiso 1 1 calc R . . . .
C00X C 0.80667(17) 0.2069(2) 0.51296(14) 0.0281(4) Uani 1 1 d . . . . .
H00X H 0.867422 0.270966 0.502999 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.64398(18) -0.8152(2) 0.97696(13) 0.0315(4) Uani 1 1 d . . . . .
H00Z H 0.574970 -0.826410 1.013495 0.038 Uiso 1 1 calc R . . . .
C00Z C 0.53829(18) -0.4492(2) 0.68351(13) 0.0295(4) Uani 1 1 d . . . . .
H00 H 0.542470 -0.506789 0.627873 0.044 Uiso 1 1 calc GR . . . .
H H 0.543058 -0.360675 0.661576 0.044 Uiso 1 1 calc GR . . . .
HA H 0.456704 -0.462657 0.708506 0.044 Uiso 1 1 calc GR . . . .
C010 C 0.1470(2) 0.4212(2) 0.76750(15) 0.0329(4) Uani 1 1 d . . . . .
H010 H 0.101784 0.498990 0.771902 0.039 Uiso 1 1 calc R . . . .
C011 C 0.8404(2) -0.2074(2) 0.77309(15) 0.0315(4) Uani 1 1 d . . . . .
H011 H 0.749049 -0.199525 0.766382 0.038 Uiso 1 1 calc R . . . .
C012 C 0.79947(19) -0.9050(2) 0.88455(14) 0.0306(4) Uani 1 1 d . . . . .
H012 H 0.837361 -0.976990 0.858289 0.037 Uiso 1 1 calc R . . . .
C013 C 0.6986(2) -0.9204(2) 0.93886(14) 0.0335(4) Uani 1 1 d . . . . .
H013 H 0.667387 -1.003383 0.949709 0.040 Uiso 1 1 calc R . . . .
C014 C 1.0372(2) -0.1725(2) 0.70733(14) 0.0322(4) Uani 1 1 d . . . . .
H014 H 1.080788 -0.140642 0.656738 0.039 Uiso 1 1 calc R . . . .
C015 C 0.2751(2) 0.4098(2) 0.81169(15) 0.0331(4) Uani 1 1 d . . . . .
H015 H 0.317525 0.479798 0.846823 0.040 Uiso 1 1 calc R . . . .
C016 C 0.9041(2) -0.1621(2) 0.69893(15) 0.0348(5) Uani 1 1 d . . . . .
H016 H 0.856174 -0.123600 0.641984 0.042 Uiso 1 1 calc R . . . .


_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
O001 C007 1.342(2) . ?
O001 C00V 1.445(2) . ?
O002 C00A 1.334(2) . ?
O002 C00Z 1.450(2) . ?
O003 C007 1.204(2) . ?
O004 C00A 1.210(2) . ?
N1 C008 1.391(2) . ?
N1 C00J 1.453(2) . ?
N2 C00D 1.400(3) . ?
N2 C00U 1.455(3) . ?
C007 C00P 1.523(2) . ?
C008 C00B 1.406(2) . ?
C008 C00E 1.403(2) . ?
C009 C00G 1.394(2) . ?
C009 C00R 1.399(3) . ?
C009 C00T 1.506(3) . ?
C00A C00S 1.528(2) . ?
C00B C00I 1.380(3) . ?
C00C C00E 1.516(2) . ?
C00C C00P 1.532(2) . ?
C00D C00F 1.410(2) . ?
C00D C00Y 1.398(3) . ?
C00E C00L 1.390(3) . ?
C00F C00K 1.392(3) . ?
C00F C00O 1.512(3) . ?
C00G C00M 1.385(3) . ?
C00H C00Q 1.391(3) . ?
C00H C014 1.388(3) . ?
C00I C00X 1.389(3) . ?
C00J C00P 1.531(2) . ?
C00K C012 1.387(3) . ?
C00L C00X 1.391(2) . ?
C00M C010 1.384(3) . ?
C00N C00Q 1.393(3) . ?
C00N C00W 1.515(3) . ?
C00N C011 1.399(3) . ?
C00O C00S 1.530(3) . ?
C00P C00T 1.552(2) . ?
C00R C015 1.388(3) . ?
C00S C00U 1.536(2) . ?
C00S C00W 1.549(3) . ?
C00Y C013 1.383(3) . ?
C010 C015 1.388(3) . ?
C011 C016 1.387(3) . ?
C012 C013 1.395(3) . ?
C014 C016 1.385(3) . ?

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
C007 O001 C00V 114.38(14) . . ?
C00A O002 C00Z 114.97(14) . . ?
C008 N1 C00J 118.71(15) . . ?
C00D N2 C00U 117.23(15) . . ?
O001 C007 C00P 111.96(14) . . ?
O003 C007 O001 122.38(15) . . ?
O003 C007 C00P 125.66(15) . . ?
N1 C008 C00B 119.83(16) . . ?
N1 C008 C00E 120.52(14) . . ?
C00E C008 C00B 119.53(16) . . ?
C00G C009 C00R 118.04(17) . . ?
C00G C009 C00T 120.44(16) . . ?
C00R C009 C00T 121.50(16) . . ?
O002 C00A C00S 113.16(15) . . ?
O004 C00A O002 123.51(16) . . ?
O004 C00A C00S 123.30(16) . . ?
C00I C00B C008 120.25(17) . . ?
C00E C00C C00P 112.70(14) . . ?
N2 C00D C00F 119.48(18) . . ?
C00Y C00D N2 120.53(16) . . ?
C00Y C00D C00F 119.97(19) . . ?
C008 C00E C00C 120.52(15) . . ?
C00L C00E C008 118.99(15) . . ?
C00L C00E C00C 120.49(16) . . ?
C00D C00F C00O 121.02(17) . . ?
C00K C00F C00D 118.07(18) . . ?
C00K C00F C00O 120.83(15) . . ?
C00M C00G C009 121.14(18) . . ?
C014 C00H C00Q 120.04(19) . . ?
C00B C00I C00X 120.64(16) . . ?
N1 C00J C00P 109.07(14) . . ?
C012 C00K C00F 122.23(16) . . ?
C00E C00L C00X 121.43(18) . . ?
C010 C00M C00G 120.23(19) . . ?
C00Q C00N C00W 120.34(16) . . ?
C00Q C00N C011 117.96(18) . . ?
C011 C00N C00W 121.66(17) . . ?
C00F C00O C00S 113.96(14) . . ?
C007 C00P C00C 109.60(14) . . ?
C007 C00P C00J 108.51(13) . . ?
C007 C00P C00T 109.70(13) . . ?
C00C C00P C00T 111.18(14) . . ?
C00J C00P C00C 108.47(13) . . ?
C00J C00P C00T 109.33(14) . . ?
C00H C00Q C00N 121.20(18) . . ?
C015 C00R C009 120.79(18) . . ?
C00A C00S C00O 114.07(15) . . ?
C00A C00S C00U 106.82(14) . . ?
C00A C00S C00W 107.57(16) . . ?
C00O C00S C00U 107.99(16) . . ?
C00O C00S C00W 111.64(14) . . ?
C00U C00S C00W 108.53(15) . . ?
C009 C00T C00P 114.28(14) . . ?
N2 C00U C00S 109.48(15) . . ?
C00N C00W C00S 115.44(15) . . ?
C00I C00X C00L 119.14(17) . . ?
C013 C00Y C00D 120.54(17) . . ?
C00M C010 C015 119.54(19) . . ?
C016 C011 C00N 120.92(19) . . ?
C00K C012 C013 118.9(2) . . ?
C00Y C013 C012 120.2(2) . . ?
C016 C014 C00H 119.43(19) . . ?
C010 C015 C00R 120.24(19) . . ?
C014 C016 C011 120.44(18) . . ?

_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.614
