# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_3044
_database_code_depnum_ccdc_archive 'CCDC 2070767'
loop_
_audit_author_name
_audit_author_address
'Zhenli Luo'
;RENMIN UNIVERSITY of CHINA 
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H18 N2)'
_chemical_formula_sum            'C42 H36 N4'
_chemical_formula_weight         596.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6432(3)
_cell_length_b                   13.2799(2)
_cell_length_c                   17.6411(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.078(2)
_cell_angle_gamma                90
_cell_volume                     3345.90(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    272(1)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.948
_diffrn_reflns_theta_min         4.315
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  70.00   1.00    0.20    --   43.77 -84.00 -71.00   99
  2  ω     33.00 116.00   1.00    2.00    --  107.00-125.00 -60.00   83
  3  ω     36.00 137.00   1.00    2.00    --  107.00 -84.00 -71.00  101
  4  ω     33.00  73.00   1.00    2.00    --  107.00 -61.00 -60.00   40
  5  ω     75.00 177.00   1.00    2.00    --  107.00  15.00 -30.00  102
  6  ω     85.00 149.00   1.00    2.00    --  107.00  84.00  48.00   64
  7  ω     33.00 104.00   1.00    2.00    --  107.00 -77.00  90.00   71
  8  ω    -36.00  25.00   1.00    0.20    --  -43.77  37.00 150.00   61
  9  ω    -67.00 -42.00   1.00    2.00    -- -102.00  61.00 150.00   25
 10  ω    -69.00 -34.00   1.00    2.00    -- -102.00  61.00 120.00   35
 11  ω    -69.00 -28.00   1.00    2.00    -- -102.00  61.00  60.00   41
 12  ω    -69.00 -33.00   1.00    2.00    -- -102.00  61.00-120.00   36
 13  ω    -68.00 -28.00   1.00    2.00    -- -102.00  61.00-180.00   40
 14  ω   -175.00-150.00   1.00    2.00    -- -102.00 -45.00 -30.00   25
 15  ω   -166.00-141.00   1.00    2.00    -- -102.00 -45.00   0.00   25
 16  ω   -133.00 -90.00   1.00    2.00    -- -102.00 -45.00   0.00   43
 17  ω    -56.00  30.00   1.00    0.20    --  -43.77  84.00  48.00   86
 18  ω   -104.00 -79.00   1.00    2.00    -- -102.00  84.00  48.00   25
 19  ω   -111.00 -81.00   1.00    2.00    -- -102.00 -45.00 -30.00   30
 20  ω   -168.00-143.00   1.00    2.00    -- -102.00 -84.00 -71.00   25
 21  ω   -115.00 -74.00   1.00    0.20    --  -43.77-125.00  60.00   41
 22  ω   -115.00 -90.00   1.00    0.20    --  -43.77-125.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462846000
_diffrn_orient_matrix_UB_12      -0.1001526000
_diffrn_orient_matrix_UB_13      0.0063602000
_diffrn_orient_matrix_UB_21      0.0245227000
_diffrn_orient_matrix_UB_22      0.0209316000
_diffrn_orient_matrix_UB_23      0.0924846000
_diffrn_orient_matrix_UB_31      -0.0942877000
_diffrn_orient_matrix_UB_32      0.0545890000
_diffrn_orient_matrix_UB_33      -0.0237520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5370
_reflns_number_total             6695
_reflns_odcompleteness_completeness 99.87
_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       ?
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.027
_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)+(0.0611P)²+0.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00D), C00R(H00Q,H00R), C00V(H00F,H00I), C00Z(H00V,H00Y)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C00B(H00B), C00C(H00C), C00D(H00J), C00E(H00E),
 C00G(H00G), C00H(H00H), C00I(H00L), C00J(H00M), C00K(H00K), C00L(H00N),
 C00M(H00O), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018)
;
_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
N001 N 0.87238(8) 0.46960(9) 0.35508(7) 0.0708(3) Uani 1 1 d . . . . .
N002 N 0.62417(8) 0.34788(9) 0.65005(8) 0.0714(3) Uani 1 1 d . . . . .
C003 C 0.55080(8) 0.33405(9) 0.75184(8) 0.0586(3) Uani 1 1 d . . . . .
C004 C 0.76871(10) 0.35287(10) 0.38923(8) 0.0667(3) Uani 1 1 d . . . . .
C005 C 0.94053(9) 0.45353(10) 0.24942(8) 0.0648(3) Uani 1 1 d . . . . .
C006 C 0.46232(9) 0.31398(11) 0.69147(9) 0.0695(3) Uani 1 1 d . . . . .
H006 H 0.455330 0.294159 0.638691 0.083 Uiso 1 1 calc R U . . .
C007 C 0.55852(10) 0.36154(10) 0.82969(9) 0.0692(3) Uani 1 1 d . . . . .
H007 H 0.617505 0.373480 0.871479 0.083 Uiso 1 1 calc R U . . .
C008 C 0.63002(8) 0.44518(10) 0.62704(8) 0.0617(3) Uani 1 1 d . . . . .
C009 C 0.87087(8) 0.56941(10) 0.37498(8) 0.0615(3) Uani 1 1 d . . . . .
C00A C 0.86586(9) 0.77492(11) 0.41273(8) 0.0660(3) Uani 1 1 d . . . . .
C00B C 0.87373(9) 0.64530(10) 0.32081(8) 0.0654(3) Uani 1 1 d . . . . .
H00B H 0.877659 0.627451 0.271358 0.078 Uiso 1 1 calc R U . . .
C00C C 0.87088(9) 0.74498(11) 0.33907(8) 0.0672(3) Uani 1 1 d . . . . .
H00C H 0.872328 0.793558 0.301642 0.081 Uiso 1 1 calc R U . . .
C00D C 0.63508(9) 0.52618(10) 0.67982(9) 0.0664(3) Uani 1 1 d . . . . .
H00J H 0.633299 0.513732 0.731029 0.080 Uiso 1 1 calc R U . . .
C00E C 0.69250(10) 0.41611(12) 0.35381(10) 0.0761(4) Uani 1 1 d . . . . .
H00E H 0.701679 0.482008 0.340914 0.091 Uiso 1 1 calc R U . . .
C00F C 0.70941(10) 0.21838(10) 0.60512(9) 0.0704(3) Uani 1 1 d . . . . .
C00G C 0.86550(10) 0.60056(11) 0.44928(8) 0.0692(3) Uani 1 1 d . . . . .
H00G H 0.863153 0.552324 0.486602 0.083 Uiso 1 1 calc R U . . .
C00H C 0.92800(11) 0.46247(11) 0.16785(10) 0.0780(4) Uani 1 1 d . . . . .
H00H H 0.867873 0.460259 0.125935 0.094 Uiso 1 1 calc R U . . .
C00I C 0.63266(10) 0.46828(11) 0.54994(9) 0.0708(3) Uani 1 1 d . . . . .
H00L H 0.629751 0.416391 0.513569 0.085 Uiso 1 1 calc R U . . .
C00J C 0.79199(11) 0.27224(13) 0.63753(10) 0.0815(4) Uani 1 1 d . . . . .
H00M H 0.792341 0.337308 0.657148 0.098 Uiso 1 1 calc R U . . .
C00K C 0.75362(13) 0.25521(12) 0.40745(9) 0.0827(4) Uani 1 1 d . . . . .
H00K H 0.803856 0.211276 0.431219 0.099 Uiso 1 1 calc R U . . .
C00L C 0.48020(11) 0.37173(13) 0.84689(10) 0.0805(4) Uani 1 1 d . . . . .
H00N H 0.486603 0.391420 0.899535 0.097 Uiso 1 1 calc R U . . .
C00M C 0.64262(9) 0.62336(11) 0.65704(10) 0.0726(4) Uani 1 1 d . . . . .
H00O H 0.646411 0.675707 0.693298 0.087 Uiso 1 1 calc R U . . .
C00N C 0.64469(10) 0.64505(11) 0.58069(10) 0.0747(4) Uani 1 1 d . . . . .
C00O C 0.85630(10) 0.44140(12) 0.27005(9) 0.0743(4) Uani 1 1 d . . . . .
H00A H 0.805589 0.482192 0.231827 0.089 Uiso 1 1 calc R U . . .
H00D H 0.836223 0.371650 0.261137 0.089 Uiso 1 1 calc R U . . .
C00P C 0.86366(10) 0.70072(11) 0.46755(8) 0.0718(3) Uani 1 1 d . . . . .
H00P H 0.860912 0.719287 0.517335 0.086 Uiso 1 1 calc R U . . .
N00Q N 0.85507(13) 0.96417(12) 0.43882(11) 0.1061(5) Uani 1 1 d . . . . .
C00R C 0.63759(10) 0.32318(12) 0.73462(9) 0.0726(4) Uani 1 1 d . . . . .
H00Q H 0.686168 0.366442 0.772590 0.087 Uiso 1 1 calc R U . . .
H00R H 0.659679 0.254273 0.746233 0.087 Uiso 1 1 calc R U . . .
C00S C 1.03087(10) 0.45450(12) 0.30991(10) 0.0803(4) Uani 1 1 d . . . . .
H00S H 1.040944 0.447264 0.365351 0.096 Uiso 1 1 calc R U . . .
C00T C 0.38439(9) 0.32323(12) 0.70915(10) 0.0765(4) Uani 1 1 d . . . . .
H00T H 0.325327 0.309241 0.668231 0.092 Uiso 1 1 calc R U . . .
C00U C 0.39334(10) 0.35271(12) 0.78616(10) 0.0786(4) Uani 1 1 d . . . . .
H00U H 0.340451 0.359856 0.797309 0.094 Uiso 1 1 calc R U . . .
C00V C 0.86714(10) 0.38820(11) 0.40789(10) 0.0752(4) Uani 1 1 d . . . . .
H00F H 0.896033 0.410251 0.465256 0.090 Uiso 1 1 calc R U . . .
H00I H 0.903132 0.331607 0.401953 0.090 Uiso 1 1 calc R U . . .
C00W C 0.71114(14) 0.12099(12) 0.57760(10) 0.0841(4) Uani 1 1 d . . . . .
H00W H 0.656111 0.083585 0.556615 0.101 Uiso 1 1 calc R U . . .
C00X C 0.63943(10) 0.56562(12) 0.52782(9) 0.0762(4) Uani 1 1 d . . . . .
H00X H 0.640535 0.578857 0.476459 0.091 Uiso 1 1 calc R U . . .
C00Y C 0.86039(11) 0.87968(13) 0.42878(10) 0.0788(4) Uani 1 1 d . . . . .
C00Z C 0.61697(10) 0.26299(11) 0.59579(11) 0.0773(4) Uani 1 1 d . . . . .
H00V H 0.583388 0.284569 0.538690 0.093 Uiso 1 1 calc R U . . .
H00Y H 0.580062 0.210716 0.606564 0.093 Uiso 1 1 calc R U . . .
C010 C 1.00381(14) 0.47467(14) 0.14762(12) 0.0935(5) Uani 1 1 d . . . . .
H010 H 0.994383 0.480995 0.092269 0.112 Uiso 1 1 calc R U . . .
C011 C 0.66308(17) 0.22265(16) 0.39018(11) 0.1021(6) Uani 1 1 d . . . . .
H011 H 0.653095 0.156815 0.402620 0.123 Uiso 1 1 calc R U . . .
C012 C 0.60321(12) 0.38317(16) 0.33730(12) 0.0938(5) Uani 1 1 d . . . . .
H012 H 0.552755 0.426920 0.313968 0.113 Uiso 1 1 calc R U . . .
C013 C 0.79192(18) 0.07908(15) 0.58072(13) 0.1044(6) Uani 1 1 d . . . . .
H013 H 0.791582 0.013805 0.561494 0.125 Uiso 1 1 calc R U . . .
C014 C 0.58870(15) 0.28632(19) 0.35516(12) 0.1049(6) Uani 1 1 d . . . . .
H014 H 0.528349 0.263778 0.343513 0.126 Uiso 1 1 calc R U . . .
C015 C 1.10650(11) 0.46607(14) 0.28930(12) 0.0913(5) Uani 1 1 d . . . . .
H015 H 1.166924 0.465993 0.330813 0.110 Uiso 1 1 calc R U . . .
C016 C 0.87445(13) 0.22968(17) 0.64096(12) 0.1005(5) Uani 1 1 d . . . . .
H016 H 0.930046 0.266094 0.662570 0.121 Uiso 1 1 calc R U . . .
C017 C 1.09316(13) 0.47754(14) 0.20884(13) 0.0952(5) Uani 1 1 d . . . . .
H017 H 1.144053 0.487271 0.195197 0.114 Uiso 1 1 calc R U . . .
C018 C 0.87342(17) 0.13273(19) 0.61203(14) 0.1119(7) Uani 1 1 d . . . . .
H018 H 0.928448 0.103964 0.613900 0.134 Uiso 1 1 calc R U . . .
C019 C 0.65340(13) 0.74693(14) 0.55794(12) 0.0980(5) Uani 1 1 d . . . . .
N01A N 0.66082(17) 0.82813(15) 0.54058(14) 0.1423(8) 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
N001 C009 1.3738(17) . ?
N001 C00O 1.4649(18) . ?
N001 C00V 1.4510(19) . ?
N002 C008 1.3686(17) . ?
N002 C00R 1.4566(18) . ?
N002 C00Z 1.4533(19) . ?
C003 C006 1.3850(18) . ?
C003 C007 1.3779(19) . ?
C003 C00R 1.5143(18) . ?
C004 C00E 1.382(2) . ?
C004 C00K 1.379(2) . ?
C004 C00V 1.512(2) . ?
C005 C00H 1.376(2) . ?
C005 C00O 1.5119(19) . ?
C005 C00S 1.380(2) . ?
C006 H006 0.9300 . ?
C006 C00T 1.382(2) . ?
C007 H007 0.9300 . ?
C007 C00L 1.384(2) . ?
C008 C00D 1.4036(18) . ?
C008 C00I 1.4112(19) . ?
C009 C00B 1.4020(19) . ?
C009 C00G 1.4093(18) . ?
C00A C00C 1.3914(19) . ?
C00A C00P 1.391(2) . ?
C00A C00Y 1.429(2) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.3673(19) . ?
C00C H00C 0.9300 . ?
C00D H00J 0.9300 . ?
C00D C00M 1.371(2) . ?
C00E H00E 0.9300 . ?
C00E C012 1.377(2) . ?
C00F C00J 1.380(2) . ?
C00F C00W 1.386(2) . ?
C00F C00Z 1.508(2) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.372(2) . ?
C00H H00H 0.9300 . ?
C00H C010 1.380(2) . ?
C00I H00L 0.9300 . ?
C00I C00X 1.367(2) . ?
C00J H00M 0.9300 . ?
C00J C016 1.387(2) . ?
C00K H00K 0.9300 . ?
C00K C011 1.391(3) . ?
C00L H00N 0.9300 . ?
C00L C00U 1.367(2) . ?
C00M H00O 0.9300 . ?
C00M C00N 1.391(2) . ?
C00N C00X 1.388(2) . ?
C00N C019 1.433(2) . ?
C00O H00A 0.9700 . ?
C00O H00D 0.9700 . ?
C00P H00P 0.9300 . ?
N00Q C00Y 1.144(2) . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00S H00S 0.9300 . ?
C00S C015 1.381(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.365(2) . ?
C00U H00U 0.9300 . ?
C00V H00F 0.9700 . ?
C00V H00I 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C013 1.361(3) . ?
C00X H00X 0.9300 . ?
C00Z H00V 0.9700 . ?
C00Z H00Y 0.9700 . ?
C010 H010 0.9300 . ?
C010 C017 1.375(3) . ?
C011 H011 0.9300 . ?
C011 C014 1.365(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.365(3) . ?
C013 H013 0.9300 . ?
C013 C018 1.365(3) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C017 1.356(3) . ?
C016 H016 0.9300 . ?
C016 C018 1.383(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 N01A 1.140(2) . ?

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
C009 N001 C00O 119.64(12) . . ?
C009 N001 C00V 122.92(12) . . ?
C00V N001 C00O 115.84(12) . . ?
C008 N002 C00R 121.15(12) . . ?
C008 N002 C00Z 122.25(12) . . ?
C00Z N002 C00R 116.10(12) . . ?
C006 C003 C00R 121.59(12) . . ?
C007 C003 C006 118.11(12) . . ?
C007 C003 C00R 120.27(12) . . ?
C00E C004 C00V 121.61(13) . . ?
C00K C004 C00E 118.60(14) . . ?
C00K C004 C00V 119.79(13) . . ?
C00H C005 C00O 119.64(13) . . ?
C00H C005 C00S 118.15(14) . . ?
C00S C005 C00O 122.20(13) . . ?
C003 C006 H006 119.8 . . ?
C00T C006 C003 120.42(13) . . ?
C00T C006 H006 119.8 . . ?
C003 C007 H007 119.4 . . ?
C003 C007 C00L 121.27(13) . . ?
C00L C007 H007 119.4 . . ?
N002 C008 C00D 121.29(12) . . ?
N002 C008 C00I 121.53(12) . . ?
C00D C008 C00I 117.18(12) . . ?
N001 C009 C00B 120.72(12) . . ?
N001 C009 C00G 122.31(12) . . ?
C00B C009 C00G 116.96(12) . . ?
C00C C00A C00Y 119.61(13) . . ?
C00P C00A C00C 118.27(13) . . ?
C00P C00A C00Y 122.09(13) . . ?
C009 C00B H00B 119.3 . . ?
C00C C00B C009 121.48(12) . . ?
C00C C00B H00B 119.3 . . ?
C00A C00C H00C 119.5 . . ?
C00B C00C C00A 121.09(13) . . ?
C00B C00C H00C 119.5 . . ?
C008 C00D H00J 119.5 . . ?
C00M C00D C008 121.02(13) . . ?
C00M C00D H00J 119.5 . . ?
C004 C00E H00E 119.5 . . ?
C012 C00E C004 121.09(16) . . ?
C012 C00E H00E 119.5 . . ?
C00J C00F C00W 118.69(14) . . ?
C00J C00F C00Z 122.37(13) . . ?
C00W C00F C00Z 118.90(14) . . ?
C009 C00G H00G 119.4 . . ?
C00P C00G C009 121.20(13) . . ?
C00P C00G H00G 119.4 . . ?
C005 C00H H00H 119.7 . . ?
C005 C00H C010 120.64(15) . . ?
C010 C00H H00H 119.7 . . ?
C008 C00I H00L 119.4 . . ?
C00X C00I C008 121.13(13) . . ?
C00X C00I H00L 119.4 . . ?
C00F C00J H00M 119.9 . . ?
C00F C00J C016 120.24(17) . . ?
C016 C00J H00M 119.9 . . ?
C004 C00K H00K 120.1 . . ?
C004 C00K C011 119.81(17) . . ?
C011 C00K H00K 120.1 . . ?
C007 C00L H00N 120.1 . . ?
C00U C00L C007 119.72(14) . . ?
C00U C00L H00N 120.1 . . ?
C00D C00M H00O 119.4 . . ?
C00D C00M C00N 121.17(14) . . ?
C00N C00M H00O 119.4 . . ?
C00M C00N C019 120.61(16) . . ?
C00X C00N C00M 118.36(14) . . ?
C00X C00N C019 121.03(16) . . ?
N001 C00O C005 114.63(11) . . ?
N001 C00O H00A 108.6 . . ?
N001 C00O H00D 108.6 . . ?
C005 C00O H00A 108.6 . . ?
C005 C00O H00D 108.6 . . ?
H00A C00O H00D 107.6 . . ?
C00A C00P H00P 119.5 . . ?
C00G C00P C00A 120.98(12) . . ?
C00G C00P H00P 119.5 . . ?
N002 C00R C003 114.68(11) . . ?
N002 C00R H00Q 108.6 . . ?
N002 C00R H00R 108.6 . . ?
C003 C00R H00Q 108.6 . . ?
C003 C00R H00R 108.6 . . ?
H00Q C00R H00R 107.6 . . ?
C005 C00S H00S 119.5 . . ?
C005 C00S C015 120.96(16) . . ?
C015 C00S H00S 119.5 . . ?
C006 C00T H00T 119.7 . . ?
C00U C00T C006 120.56(13) . . ?
C00U C00T H00T 119.7 . . ?
C00L C00U H00U 120.1 . . ?
C00T C00U C00L 119.89(13) . . ?
C00T C00U H00U 120.1 . . ?
N001 C00V C004 114.24(11) . . ?
N001 C00V H00F 108.7 . . ?
N001 C00V H00I 108.7 . . ?
C004 C00V H00F 108.7 . . ?
C004 C00V H00I 108.7 . . ?
H00F C00V H00I 107.6 . . ?
C00F C00W H00W 119.4 . . ?
C013 C00W C00F 121.20(19) . . ?
C013 C00W H00W 119.4 . . ?
C00I C00X C00N 121.13(14) . . ?
C00I C00X H00X 119.4 . . ?
C00N C00X H00X 119.4 . . ?
N00Q C00Y C00A 177.67(17) . . ?
N002 C00Z C00F 114.81(12) . . ?
N002 C00Z H00V 108.6 . . ?
N002 C00Z H00Y 108.6 . . ?
C00F C00Z H00V 108.6 . . ?
C00F C00Z H00Y 108.6 . . ?
H00V C00Z H00Y 107.5 . . ?
C00H C010 H010 119.8 . . ?
C017 C010 C00H 120.37(16) . . ?
C017 C010 H010 119.8 . . ?
C00K C011 H011 119.7 . . ?
C014 C011 C00K 120.69(18) . . ?
C014 C011 H011 119.7 . . ?
C00E C012 H012 120.0 . . ?
C014 C012 C00E 120.03(18) . . ?
C014 C012 H012 120.0 . . ?
C00W C013 H013 120.0 . . ?
C00W C013 C018 120.08(19) . . ?
C018 C013 H013 120.0 . . ?
C011 C014 H014 120.1 . . ?
C012 C014 C011 119.78(17) . . ?
C012 C014 H014 120.1 . . ?
C00S C015 H015 119.8 . . ?
C017 C015 C00S 120.36(16) . . ?
C017 C015 H015 119.8 . . ?
C00J C016 H016 120.2 . . ?
C018 C016 C00J 119.52(19) . . ?
C018 C016 H016 120.2 . . ?
C010 C017 H017 120.3 . . ?
C015 C017 C010 119.48(16) . . ?
C015 C017 H017 120.3 . . ?
C013 C018 C016 120.25(17) . . ?
C013 C018 H018 119.9 . . ?
C016 C018 H018 119.9 . . ?
N01A C019 C00N 179.4(3) . . ?

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
N001 C009 C00B C00C 179.01(12) . . . . ?
N001 C009 C00G C00P -179.70(12) . . . . ?
N002 C008 C00D C00M 178.82(12) . . . . ?
N002 C008 C00I C00X -179.35(13) . . . . ?
C003 C006 C00T C00U 0.3(2) . . . . ?
C003 C007 C00L C00U 1.1(2) . . . . ?
C004 C00E C012 C014 -0.7(3) . . . . ?
C004 C00K C011 C014 0.1(2) . . . . ?
C005 C00H C010 C017 0.3(3) . . . . ?
C005 C00S C015 C017 0.5(3) . . . . ?
C006 C003 C007 C00L -1.8(2) . . . . ?
C006 C003 C00R N002 33.65(18) . . . . ?
C006 C00T C00U C00L -1.1(2) . . . . ?
C007 C003 C006 C00T 1.1(2) . . . . ?
C007 C003 C00R N002 -148.35(13) . . . . ?
C007 C00L C00U C00T 0.4(2) . . . . ?
C008 N002 C00R C003 84.64(16) . . . . ?
C008 N002 C00Z C00F 90.16(17) . . . . ?
C008 C00D C00M C00N 0.6(2) . . . . ?
C008 C00I C00X C00N 0.5(2) . . . . ?
C009 N001 C00O C005 79.79(16) . . . . ?
C009 N001 C00V C004 90.73(16) . . . . ?
C009 C00B C00C C00A 0.6(2) . . . . ?
C009 C00G C00P C00A 0.8(2) . . . . ?
C00B C009 C00G C00P -0.32(19) . . . . ?
C00C C00A C00P C00G -0.6(2) . . . . ?
C00D C008 C00I C00X -0.3(2) . . . . ?
C00D C00M C00N C00X -0.3(2) . . . . ?
C00D C00M C00N C019 -179.46(14) . . . . ?
C00E C004 C00K C011 -0.1(2) . . . . ?
C00E C004 C00V N001 -26.7(2) . . . . ?
C00E C012 C014 C011 0.7(3) . . . . ?
C00F C00J C016 C018 -0.3(3) . . . . ?
C00F C00W C013 C018 0.6(3) . . . . ?
C00G C009 C00B C00C -0.37(18) . . . . ?
C00H C005 C00O N001 -158.38(13) . . . . ?
C00H C005 C00S C015 1.2(2) . . . . ?
C00H C010 C017 C015 1.4(3) . . . . ?
C00I C008 C00D C00M -0.23(18) . . . . ?
C00J C00F C00W C013 -1.2(2) . . . . ?
C00J C00F C00Z N002 -22.7(2) . . . . ?
C00J C016 C018 C013 -0.4(3) . . . . ?
C00K C004 C00E C012 0.4(2) . . . . ?
C00K C004 C00V N001 153.13(13) . . . . ?
C00K C011 C014 C012 -0.4(3) . . . . ?
C00M C00N C00X C00I -0.2(2) . . . . ?
C00O N001 C009 C00B -13.39(18) . . . . ?
C00O N001 C009 C00G 165.96(12) . . . . ?
C00O N001 C00V C004 -74.78(16) . . . . ?
C00O C005 C00H C010 179.31(14) . . . . ?
C00O C005 C00S C015 -179.77(14) . . . . ?
C00P C00A C00C C00B -0.09(19) . . . . ?
C00R N002 C008 C00D -9.68(18) . . . . ?
C00R N002 C008 C00I 169.33(12) . . . . ?
C00R N002 C00Z C00F -81.81(16) . . . . ?
C00R C003 C006 C00T 179.14(13) . . . . ?
C00R C003 C007 C00L -179.86(13) . . . . ?
C00S C005 C00H C010 -1.7(2) . . . . ?
C00S C005 C00O N001 22.6(2) . . . . ?
C00S C015 C017 C010 -1.9(3) . . . . ?
C00V N001 C009 C00B -178.38(12) . . . . ?
C00V N001 C009 C00G 0.98(19) . . . . ?
C00V N001 C00O C005 -114.19(14) . . . . ?
C00V C004 C00E C012 -179.83(14) . . . . ?
C00V C004 C00K C011 -179.91(14) . . . . ?
C00W C00F C00J C016 1.1(2) . . . . ?
C00W C00F C00Z N002 159.59(13) . . . . ?
C00W C013 C018 C016 0.2(3) . . . . ?
C00Y C00A C00C C00B -178.28(13) . . . . ?
C00Y C00A C00P C00G 177.54(13) . . . . ?
C00Z N002 C008 C00D 178.74(12) . . . . ?
C00Z N002 C008 C00I -2.2(2) . . . . ?
C00Z N002 C00R C003 -103.29(14) . . . . ?
C00Z C00F C00J C016 -176.70(15) . . . . ?
C00Z C00F C00W C013 176.63(15) . . . . ?
C019 C00N C00X C00I 178.92(15) . . . . ?


_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.699
