# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_hy_8070
_database_code_depnum_ccdc_archive 'CCDC 2047928'
loop_
_audit_author_name
_audit_author_address
'Wen-sheng Ren'
;Institute of Materials, China Academy of Engineering Physics
China
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_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         'C44 H44 N20, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.50 H45 Cl N20'
_chemical_formula_weight         895.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
_chemical_oxdiff_usercomment     '4/m 0.8 0.5 7h RT'
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'
Cl Cl 0.3639 0.7018 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.00341(12)
_cell_length_b                   12.00341(12)
_cell_length_c                   64.3711(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9274.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16826
_cell_measurement_temperature    297.3(6)
_cell_measurement_theta_max      73.7440
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            40601
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.475
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.3(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     88.00 137.00   0.25   13.52    --  105.75  70.00 119.00  196
  2  ω    144.00 172.00   0.25   13.52    --  105.75  70.00 119.00  112
  3  ω     99.00 176.00   0.25   13.52    --  105.75  88.00  -0.00  308
  4  ω    131.00 157.00   0.25   13.52    --  105.75  15.00-150.00  104
  5  ω     86.00 113.00   0.25   13.52    --  105.75 -61.00 -90.00  108
  6  ω     69.00 113.00   0.25   13.52    --  105.75 -45.00-150.00  176
  7  ω     60.00  94.00   0.25   13.52    --  105.75 -61.00-120.00  136
  8  ω     35.00  83.00   0.25   13.52    --  105.75 -61.00 -90.00  192
  9  ω     34.00 112.00   0.25   13.52    --  105.75 -15.00-120.00  312
 10  ω     53.00  79.00   0.25   13.52    --  105.75 -65.00 118.00  104
 11  ω   -116.00 -55.00   0.25    3.38    --  -49.41 -65.00 118.00  244
 12  ω   -108.00 -72.00   0.25    3.38    --  -49.41-125.00 120.00  144
 13  ω   -116.00 -74.00   0.25    3.38    --  -49.41-125.00 -90.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0607737000
_diffrn_orient_matrix_UB_12      0.0953649000
_diffrn_orient_matrix_UB_13      0.0113290000
_diffrn_orient_matrix_UB_21      0.0984657000
_diffrn_orient_matrix_UB_22      0.0104884000
_diffrn_orient_matrix_UB_23      0.0152658000
_diffrn_orient_matrix_UB_31      0.0556351000
_diffrn_orient_matrix_UB_32      0.0851375000
_diffrn_orient_matrix_UB_33      -0.0145501000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                7721
_reflns_number_total             9351
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 2735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.095
_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)+(0.1588P)²+1.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H39A,H39B,H39C} of C39, All C(H,H) groups
 At 1.5 times of:
  {H17A,H17B,H17C} of C17, {H44A,H44B,H44C} of C44, {H11A,H11B,H11C} of C11,
  {H6A,H6B,H6C} of C6, {H22A,H22B,H22C} of C22, {H33A,H33B,H33C} of C33, {H28A,
  H28B,H28C} of C28
2. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C45(0.5) H45A(0.5) H45B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
4.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C32(H32), C35(H35), C41(H41), C36(H36), C37(H37), C20(H20),
 C15(H15), C26(H26), C10(H10), C14(H14), C19(H19), C24(H24), C42(H42), C8(H8),
 C25(H25), C4(H4), C13(H13), C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C17(H17A,H17B,
 H17C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C6(H6A,
 H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N14 N 0.5799(3) 0.5572(3) 0.33784(5) 0.0553(8) Uani 1 1 d . . . . .
N16 N 0.6424(3) 0.8390(3) 0.38596(5) 0.0503(7) Uani 1 1 d . . . . .
N11 N 0.6061(3) 0.2411(3) 0.33618(6) 0.0562(8) Uani 1 1 d . . . . .
N17 N 0.6571(3) 0.9848(3) 0.40910(6) 0.0553(8) Uani 1 1 d . . . . .
N8 N 0.5360(3) 0.3974(3) 0.38856(6) 0.0595(8) Uani 1 1 d . . . . .
C40 C 0.7093(3) 1.0408(3) 0.42545(6) 0.0508(8) Uani 1 1 d . . . . .
N13 N 0.7964(3) 0.4816(3) 0.34237(6) 0.0620(9) Uani 1 1 d . . . . .
C30 C 0.6159(4) 0.4680(3) 0.32807(6) 0.0553(9) Uani 1 1 d . . . . .
H30 H 0.5682 0.4315 0.3189 0.066 Uiso 1 1 calc R . . . .
C38 C 0.6742(3) 0.8726(3) 0.40480(6) 0.0486(8) Uani 1 1 d . . . . .
N4 N 0.6614(4) 0.8417(4) 0.47080(6) 0.0741(11) Uani 1 1 d . . . . .
C34 C 0.6513(3) 0.7313(3) 0.38116(6) 0.0496(8) Uani 1 1 d . . . . .
N15 N 0.6118(3) 0.7026(3) 0.36136(6) 0.0580(8) Uani 1 1 d . . . . .
C31 C 0.6509(3) 0.6093(3) 0.35082(6) 0.0510(8) Uani 1 1 d . . . . .
C29 C 0.7229(3) 0.4265(3) 0.33093(6) 0.0538(8) Uani 1 1 d . . . . .
C32 C 0.7605(4) 0.5730(4) 0.35180(7) 0.0592(10) Uani 1 1 d . . . . .
H32 H 0.8113 0.6148 0.3594 0.071 Uiso 1 1 calc R . . . .
N12 N 0.7573(3) 0.3265(3) 0.32127(6) 0.0643(9) Uani 1 1 d . . . . .
C21 C 0.4447(4) 0.2673(4) 0.36637(7) 0.0590(10) Uani 1 1 d . . . . .
N6 N 0.4651(3) 0.6428(3) 0.43390(6) 0.0636(9) Uani 1 1 d . . . . .
C35 C 0.6924(4) 0.6519(3) 0.39486(7) 0.0560(9) Uani 1 1 d . . . . .
H35 H 0.6972 0.5772 0.3912 0.067 Uiso 1 1 calc R . . . .
N1 N 0.8116(3) 1.0992(3) 0.49625(6) 0.0640(9) Uani 1 1 d . . . . .
C41 C 0.8206(4) 1.0254(4) 0.43045(7) 0.0638(11) Uani 1 1 d . . . . .
H41 H 0.8617 0.9731 0.4230 0.077 Uiso 1 1 calc R . . . .
C27 C 0.6936(4) 0.2310(4) 0.32393(7) 0.0590(9) Uani 1 1 d . . . . .
N10 N 0.4493(4) 0.1747(3) 0.35297(6) 0.0661(9) Uani 1 1 d . . . . .
N20 N 0.8642(4) 1.2239(4) 0.47072(6) 0.0760(12) Uani 1 1 d . . . . .
C18 C 0.4360(4) 0.4397(4) 0.39262(7) 0.0609(10) Uani 1 1 d . . . . .
C43 C 0.8094(4) 1.1573(4) 0.45553(7) 0.0615(10) Uani 1 1 d . . . . .
C36 C 0.7258(4) 0.6885(4) 0.41419(7) 0.0595(9) Uani 1 1 d . . . . .
H36 H 0.7542 0.6376 0.4237 0.071 Uiso 1 1 calc R . . . .
C37 C 0.7178(4) 0.7992(3) 0.41964(6) 0.0562(9) Uani 1 1 d . . . . .
H37 H 0.7405 0.8243 0.4326 0.067 Uiso 1 1 calc R . . . .
N19 N 0.8705(3) 1.0821(4) 0.44541(6) 0.0681(10) Uani 1 1 d . . . . .
C16 C 0.4844(4) 0.5456(3) 0.42434(7) 0.0577(9) Uani 1 1 d . . . . .
C23 C 0.5384(4) 0.1550(3) 0.33977(7) 0.0606(10) Uani 1 1 d . . . . .
C9 C 0.5565(5) 0.8148(4) 0.47611(8) 0.0702(12) Uani 1 1 d . . . . .
N7 N 0.4266(3) 0.5327(3) 0.40587(7) 0.0681(10) Uani 1 1 d . . . . .
C20 C 0.5407(4) 0.3123(4) 0.37582(7) 0.0597(9) Uani 1 1 d . . . . .
H20 H 0.6097 0.2806 0.3729 0.072 Uiso 1 1 calc R . . . .
N18 N 0.6493(4) 1.1158(4) 0.43557(8) 0.0809(13) Uani 1 1 d . . . . .
C15 C 0.5558(4) 0.4655(4) 0.43284(8) 0.0677(11) Uani 1 1 d . . . . .
H15 H 0.5687 0.3979 0.4262 0.081 Uiso 1 1 calc R . . . .
N9 N 0.3456(3) 0.3069(4) 0.37066(7) 0.0715(10) Uani 1 1 d . . . . .
C39 C 0.5792(4) 1.0475(4) 0.39644(8) 0.0688(12) Uani 1 1 d . . . . .
H39A H 0.6049 1.0489 0.3823 0.083 Uiso 1 1 calc GR . . . .
H39B H 0.5739 1.1223 0.4016 0.083 Uiso 1 1 calc GR . . . .
H39C H 0.5072 1.0127 0.3970 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.7199(5) 0.1296(5) 0.31453(10) 0.0799(14) Uani 1 1 d . . . . .
H26 H 0.7827 0.1222 0.3062 0.096 Uiso 1 1 calc R . . . .
C12 C 0.5167(4) 0.6657(4) 0.45171(8) 0.0678(11) Uani 1 1 d . . . . .
C10 C 0.7234(5) 0.8930(4) 0.48531(7) 0.0708(12) Uani 1 1 d . . . . .
H10 H 0.7965 0.9128 0.4822 0.085 Uiso 1 1 calc R . . . .
C14 C 0.6060(5) 0.4905(4) 0.45138(9) 0.0767(13) Uani 1 1 d . . . . .
H14 H 0.6533 0.4383 0.4574 0.092 Uiso 1 1 calc R . . . .
C7 C 0.6800(5) 0.9173(4) 0.50505(7) 0.0723(13) Uani 1 1 d . . . . .
N5 N 0.4881(4) 0.7667(4) 0.46057(8) 0.0799(12) Uani 1 1 d . . . . .
C19 C 0.3412(4) 0.3926(5) 0.38387(9) 0.0758(13) Uani 1 1 d . . . . .
H19 H 0.2720 0.4219 0.3873 0.091 Uiso 1 1 calc R . . . .
N2 N 0.7440(5) 0.9698(4) 0.51997(6) 0.0837(14) Uani 1 1 d . . . . .
C24 C 0.5587(6) 0.0516(4) 0.33076(9) 0.0799(15) Uani 1 1 d . . . . .
H24 H 0.5120 -0.0087 0.3333 0.096 Uiso 1 1 calc R . . . .
C5 C 0.8242(5) 1.0508(4) 0.51476(8) 0.0748(13) Uani 1 1 d . . . . .
N3 N 0.5771(5) 0.8855(5) 0.51048(7) 0.0903(15) Uani 1 1 d . . . . .
C42 C 0.7017(5) 1.1729(5) 0.45073(10) 0.0820(15) Uani 1 1 d . . . . .
H42 H 0.6613 1.2255 0.4582 0.098 Uiso 1 1 calc R . . . .
C1 C 0.8844(4) 1.1763(4) 0.49033(7) 0.0690(12) Uani 1 1 d . . . . .
C8 C 0.5196(6) 0.8313(5) 0.49595(10) 0.0901(17) Uani 1 1 d . . . . .
H8 H 0.4501 0.8030 0.4995 0.108 Uiso 1 1 calc R . . . .
C25 C 0.6496(6) 0.0412(5) 0.31802(11) 0.0901(17) Uani 1 1 d . . . . .
H25 H 0.6639 -0.0268 0.3116 0.108 Uiso 1 1 calc R . . . .
C4 C 0.9077(8) 1.0804(7) 0.52847(12) 0.116(3) Uani 1 1 d . . . . .
H4 H 0.9144 1.0464 0.5414 0.139 Uiso 1 1 calc R . . . .
C13 C 0.5890(5) 0.5903(4) 0.46138(8) 0.0760(13) Uani 1 1 d . . . . .
H13 H 0.6237 0.6068 0.4739 0.091 Uiso 1 1 calc R . . . .
C33 C 0.5155(6) 0.7616(4) 0.35287(9) 0.0830(17) Uani 1 1 d . . . . .
H33A H 0.4529 0.7120 0.3523 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.5326 0.7878 0.3391 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.4977 0.8239 0.3616 0.124 Uiso 1 1 calc GR . . . .
C11 C 0.4187(8) 0.8446(6) 0.44879(13) 0.117(3) Uani 1 1 d . . . . .
H11A H 0.3431 0.8186 0.4487 0.175 Uiso 1 1 calc GR . . . .
H11B H 0.4457 0.8495 0.4348 0.175 Uiso 1 1 calc GR . . . .
H11C H 0.4218 0.9168 0.4552 0.175 Uiso 1 1 calc GR . . . .
C17 C 0.3514(6) 0.6223(5) 0.39946(11) 0.0931(18) Uani 1 1 d . . . . .
H17A H 0.3261 0.6087 0.3855 0.140 Uiso 1 1 calc GR . . . .
H17B H 0.3902 0.6922 0.4000 0.140 Uiso 1 1 calc GR . . . .
H17C H 0.2885 0.6248 0.4087 0.140 Uiso 1 1 calc GR . . . .
C28 C 0.8713(5) 0.3170(6) 0.31438(13) 0.096(2) Uani 1 1 d . . . . .
H28A H 0.9016 0.3901 0.3122 0.144 Uiso 1 1 calc GR . . . .
H28B H 0.8738 0.2757 0.3016 0.144 Uiso 1 1 calc GR . . . .
H28C H 0.9143 0.2790 0.3248 0.144 Uiso 1 1 calc GR . . . .
C22 C 0.3535(6) 0.1031(6) 0.35194(12) 0.108(3) Uani 1 1 d . . . . .
H22A H 0.3038 0.1204 0.3632 0.162 Uiso 1 1 calc GR . . . .
H22B H 0.3769 0.0268 0.3530 0.162 Uiso 1 1 calc GR . . . .
H22C H 0.3159 0.1142 0.3389 0.162 Uiso 1 1 calc GR . . . .
C2 C 0.9716(6) 1.2132(7) 0.50309(11) 0.0971(19) Uani 1 1 d . . . . .
H2 H 1.0205 1.2689 0.4989 0.117 Uiso 1 1 calc R . . . .
C44 C 0.9424(7) 1.3042(6) 0.46247(12) 0.1000(18) Uani 1 1 d . U . . .
H44A H 1.0103 1.2670 0.4588 0.150 Uiso 1 1 calc GR . . . .
H44B H 0.9576 1.3599 0.4728 0.150 Uiso 1 1 calc GR . . . .
H44C H 0.9110 1.3389 0.4504 0.150 Uiso 1 1 calc GR . . . .
C3 C 0.9810(8) 1.1631(8) 0.52212(14) 0.124(3) Uani 1 1 d . . . . .
H3 H 1.0379 1.1850 0.5310 0.149 Uiso 1 1 calc R . . . .
C6 C 0.7149(9) 0.9501(7) 0.54206(9) 0.115(3) Uani 1 1 d . . . . .
H6A H 0.6434 0.9145 0.5429 0.172 Uiso 1 1 calc GR . . . .
H6B H 0.7123 1.0200 0.5493 0.172 Uiso 1 1 calc GR . . . .
H6C H 0.7702 0.9030 0.5483 0.172 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.2945(6) 0.5960(7) 0.48172(14) 0.193(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.1835(11) 0.4490(12) 0.50836(19) 0.250(5) Uani 0.5 1 d . U P . .
C45 C 0.1834(19) 0.5429(19) 0.4915(3) 0.132(6) Uani 0.5 1 d . U P . .
H45A H 0.1414 0.6044 0.4974 0.158 Uiso 0.5 1 calc R . P . .
H45B H 0.1400 0.5147 0.4800 0.158 Uiso 0.5 1 calc R . P . .


_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
N14 C30 1.315(6) . ?
N14 C31 1.348(5) . ?
N16 C38 1.334(5) . ?
N16 C34 1.334(5) . ?
N11 C27 1.319(6) . ?
N11 C23 1.335(6) . ?
N17 C40 1.398(5) . ?
N17 C38 1.390(5) . ?
N17 C39 1.451(5) . ?
N8 C18 1.329(6) . ?
N8 C20 1.311(6) . ?
C40 C41 1.388(6) . ?
C40 N18 1.324(5) . ?
N13 C29 1.325(5) . ?
N13 C32 1.326(6) . ?
C30 C29 1.390(6) . ?
C38 C37 1.400(5) . ?
N4 C9 1.344(7) . ?
N4 C10 1.344(7) . ?
C34 N15 1.403(5) . ?
C34 C35 1.389(5) . ?
N15 C31 1.392(5) . ?
N15 C33 1.462(6) . ?
C31 C32 1.387(6) . ?
C29 N12 1.414(5) . ?
N12 C27 1.389(6) . ?
N12 C28 1.443(7) . ?
C21 N10 1.408(6) . ?
C21 C20 1.411(6) . ?
C21 N9 1.311(6) . ?
N6 C16 1.340(6) . ?
N6 C12 1.332(6) . ?
C35 C36 1.379(6) . ?
N1 C5 1.334(6) . ?
N1 C1 1.328(7) . ?
C41 N19 1.323(6) . ?
C27 C26 1.394(7) . ?
N10 C23 1.386(7) . ?
N10 C22 1.438(7) . ?
N20 C43 1.424(6) . ?
N20 C1 1.407(7) . ?
N20 C44 1.446(8) . ?
C18 N7 1.410(6) . ?
C18 C19 1.390(6) . ?
C43 N19 1.333(6) . ?
C43 C42 1.343(8) . ?
C36 C37 1.378(6) . ?
C16 N7 1.385(6) . ?
C16 C15 1.399(6) . ?
C23 C24 1.392(7) . ?
C9 N5 1.418(7) . ?
C9 C8 1.366(8) . ?
N7 C17 1.463(7) . ?
N18 C42 1.348(7) . ?
C15 C14 1.371(7) . ?
N9 C19 1.336(7) . ?
C26 C25 1.375(9) . ?
C12 N5 1.383(6) . ?
C12 C13 1.400(7) . ?
C10 C7 1.404(7) . ?
C14 C13 1.375(7) . ?
C7 N2 1.382(7) . ?
C7 N3 1.340(8) . ?
N5 C11 1.464(8) . ?
N2 C5 1.409(8) . ?
N2 C6 1.483(8) . ?
C24 C25 1.370(9) . ?
C5 C4 1.382(9) . ?
N3 C8 1.332(8) . ?
C1 C2 1.403(7) . ?
C4 C3 1.388(13) . ?
C2 C3 1.369(12) . ?
Cl1 C45 1.61(2) . ?
Cl2 C45 1.56(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
C30 N14 C31 117.8(4) . . ?
C34 N16 C38 118.7(3) . . ?
C27 N11 C23 121.1(4) . . ?
C40 N17 C39 117.5(3) . . ?
C38 N17 C40 123.4(3) . . ?
C38 N17 C39 119.1(4) . . ?
C20 N8 C18 117.4(4) . . ?
C41 C40 N17 122.8(4) . . ?
N18 C40 N17 117.0(4) . . ?
N18 C40 C41 120.0(4) . . ?
C29 N13 C32 116.8(4) . . ?
N14 C30 C29 122.2(4) . . ?
N16 C38 N17 115.5(3) . . ?
N16 C38 C37 122.5(4) . . ?
N17 C38 C37 121.9(4) . . ?
C10 N4 C9 116.9(4) . . ?
N16 C34 N15 114.9(3) . . ?
N16 C34 C35 123.1(4) . . ?
C35 C34 N15 121.9(4) . . ?
C34 N15 C33 119.2(4) . . ?
C31 N15 C34 121.8(3) . . ?
C31 N15 C33 118.3(3) . . ?
N14 C31 N15 117.5(3) . . ?
N14 C31 C32 118.9(4) . . ?
C32 C31 N15 123.4(3) . . ?
N13 C29 C30 120.6(4) . . ?
N13 C29 N12 118.3(4) . . ?
C30 C29 N12 121.0(4) . . ?
N13 C32 C31 123.1(4) . . ?
C29 N12 C28 118.6(4) . . ?
C27 N12 C29 119.1(4) . . ?
C27 N12 C28 119.7(4) . . ?
N10 C21 C20 122.3(4) . . ?
N9 C21 N10 116.8(4) . . ?
N9 C21 C20 120.8(4) . . ?
C12 N6 C16 119.6(4) . . ?
C36 C35 C34 117.2(4) . . ?
C1 N1 C5 119.0(5) . . ?
N19 C41 C40 122.4(4) . . ?
N11 C27 N12 115.8(4) . . ?
N11 C27 C26 121.3(5) . . ?
N12 C27 C26 122.8(5) . . ?
C21 N10 C22 118.0(5) . . ?
C23 N10 C21 122.7(4) . . ?
C23 N10 C22 119.1(4) . . ?
C43 N20 C44 114.9(4) . . ?
C1 N20 C43 117.9(4) . . ?
C1 N20 C44 119.3(5) . . ?
N8 C18 N7 119.6(4) . . ?
N8 C18 C19 120.3(4) . . ?
C19 C18 N7 120.1(4) . . ?
N19 C43 N20 117.5(5) . . ?
N19 C43 C42 120.8(4) . . ?
C42 C43 N20 121.7(4) . . ?
C37 C36 C35 121.1(4) . . ?
C36 C37 C38 117.3(4) . . ?
C41 N19 C43 117.1(4) . . ?
N6 C16 N7 113.9(4) . . ?
N6 C16 C15 121.7(4) . . ?
N7 C16 C15 124.5(4) . . ?
N11 C23 N10 116.3(4) . . ?
N11 C23 C24 120.8(5) . . ?
N10 C23 C24 122.9(4) . . ?
N4 C9 N5 117.5(4) . . ?
N4 C9 C8 120.5(5) . . ?
C8 C9 N5 122.1(6) . . ?
C18 N7 C17 117.5(4) . . ?
C16 N7 C18 124.6(4) . . ?
C16 N7 C17 118.0(4) . . ?
N8 C20 C21 122.2(4) . . ?
C40 N18 C42 116.6(4) . . ?
C14 C15 C16 117.3(4) . . ?
C21 N9 C19 116.7(4) . . ?
C25 C26 C27 117.7(6) . . ?
N6 C12 N5 114.8(4) . . ?
N6 C12 C13 122.5(4) . . ?
N5 C12 C13 122.5(5) . . ?
N4 C10 C7 121.2(5) . . ?
C15 C14 C13 122.2(5) . . ?
N2 C7 C10 121.2(6) . . ?
N3 C7 C10 121.3(5) . . ?
N3 C7 N2 117.5(5) . . ?
C9 N5 C11 115.8(5) . . ?
C12 N5 C9 120.2(4) . . ?
C12 N5 C11 119.2(5) . . ?
N9 C19 C18 122.7(5) . . ?
C7 N2 C5 121.9(4) . . ?
C7 N2 C6 117.6(6) . . ?
C5 N2 C6 120.0(5) . . ?
C25 C24 C23 118.0(5) . . ?
N1 C5 N2 115.8(5) . . ?
N1 C5 C4 122.7(6) . . ?
C4 C5 N2 121.4(6) . . ?
C8 N3 C7 115.7(5) . . ?
C43 C42 N18 123.0(4) . . ?
N1 C1 N20 115.3(4) . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 N20 121.7(5) . . ?
N3 C8 C9 124.0(6) . . ?
C24 C25 C26 121.0(5) . . ?
C5 C4 C3 117.1(7) . . ?
C14 C13 C12 116.6(5) . . ?
C3 C2 C1 116.5(7) . . ?
C2 C3 C4 121.7(6) . . ?
Cl2 C45 Cl1 123.9(16) . . ?

_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 3.528
_oxdiff_exptl_absorpt_empirical_full_min 0.534
