# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_28_12_2022_bsz0047-10_t=100k_01
_database_code_depnum_ccdc_archive 'CCDC 2288872'
loop_
_audit_author_name
_audit_author_address
'Bartosz Szymanski'
;Institute of Organic Chemistry, Polish Academy of Sciences, University of Warsaw
Poland
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
2,5-bis(4-(2,1,3-benzoxadiazolyl))-1,4-bis(4-dodecylphenyl)-1,4-dihydropyrrolo[3,2-b]pyrrole
_chemical_formula_moiety         '2(C27 H33 N3 O), 0.824(C H2 Cl2)'
_chemical_formula_sum            'C54.83 H67.65 Cl1.65 N6 O2'
_chemical_formula_weight         901.19
_chemical_melting_point          364
_chemical_oxdiff_formula         C55H68N6O2Cl2
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0413(5)
_cell_length_b                   14.3206(8)
_cell_length_c                   21.6156(8)
_cell_angle_alpha                78.691(4)
_cell_angle_beta                 88.151(4)
_cell_angle_gamma                87.222(5)
_cell_volume                     2437.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.8710
_cell_measurement_theta_min      2.0290
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             965
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 2 0.0823
5 -1 -2 0.0823
-1 -4 -14 0.0617
1 4 14 0.0616
0 9 4 0.0529
0 -9 -4 0.0528
-1 2 -13 0.0458
1 -2 13 0.0459

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0572 1.2727 2.3431 -0.0644 -0.2761 -0.9590
5.0572 -1.2727 -2.3431 0.0644 0.2761 0.9590
-0.5816 -3.8378 -13.6297 0.2295 0.9585 -0.1691
0.5816 3.8378 13.6297 -0.2295 -0.9585 0.1691
-0.2223 9.2282 3.7869 -0.9536 -0.2832 -0.1022
0.2223 -9.2282 -3.7869 0.9536 0.2832 0.1022
-0.8115 1.7611 -12.8455 -0.3699 0.8920 -0.2597
0.8115 -1.7611 12.8455 0.3699 -0.8920 0.2597

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.726
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5373
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -30.00   1.00    5.00    --  -40.76 -77.00 120.00   87
  2  ω   -117.00 -30.00   1.00    5.00    --  -40.76 -77.00  60.00   87
  3  ω   -117.00 -30.00   1.00    5.00    --  -40.76 -77.00-180.00   87
  4  ω   -117.00 -30.00   1.00    5.00    --  -40.76 -77.00 -60.00   87
  5  ω    -97.00 -12.00   1.00    5.00    --  -40.76 125.00-180.00   85
  6  ω      8.00  87.00   1.00    5.00    --   40.76  77.00   0.00   79
  7  ω     34.00  82.00   1.00    5.00    --   40.76 -99.00   0.00   48
  8  ω     29.00 106.00   1.00   20.00    --  109.50 -94.00  90.00   77
  9  ω     43.00 108.00   1.00   20.00    --  109.50-111.00-120.00   65
 10  ω     29.00 106.00   1.00   20.00    --  109.50 -94.00 -30.00   77
 11  ω     36.00 139.00   1.00   20.00    --  109.50 -61.00-180.00  103
 12  ω     37.00 137.00   1.00   20.00    --  109.50 -45.00 -60.00  100
 13  ω     78.00 158.00   1.00   20.00    --  109.50  30.00 -30.00   80
 14  ω     78.00 158.00   1.00   20.00    --  109.50  30.00 150.00   80
 15  ω     37.00 137.00   1.00   20.00    --  109.50 -45.00  90.00  100
 16  ω     82.00 158.00   1.00   20.00    --  109.50  45.00-180.00   76
 17  ω     43.00 108.00   1.00   20.00    --  109.50-111.00 -60.00   65
 18  ω     82.00 158.00   1.00   20.00    --  109.50  45.00 -90.00   76
 19  ω     43.00 108.00   1.00   20.00    --  109.50-111.00  30.00   65
 20  ω     78.00 158.00   1.00   20.00    --  109.50  30.00-120.00   80
 21  ω     89.00 146.00   1.00   20.00    --  109.50 178.00 150.00   57
 22  ω     34.00 143.00   1.00   20.00    --  109.50 -77.00  90.00  109
 23  ω     34.00 158.00   1.00   20.00    --  109.50  15.00  90.00  124
 24  ω   -114.00 -54.00   1.00    5.00    --  -40.76-152.00 -99.00   60
 25  ω      8.00  87.00   1.00    5.00    --   40.76  77.00 120.00   79
 26  ω      8.00  87.00   1.00    5.00    --   40.76  77.00-120.00   79
 27  ω      6.00  74.00   1.00    5.00    --   40.76 -77.00  30.00   68
 28  ω      6.00  74.00   1.00    5.00    --   40.76 -77.00 120.00   68
 29  ω      6.00  74.00   1.00    5.00    --   40.76 -77.00 -90.00   68
 30  ω     79.00 158.00   1.00   20.00    --  109.50  61.00  90.00   79
 31  ω     79.00 119.00   1.00   20.00    --  109.50  61.00-120.00   40
 32  ω     79.00 158.00   1.00   20.00    --  109.50  61.00 -90.00   79
 33  ω     79.00 158.00   1.00   20.00    --  109.50  61.00  60.00   79
 34  ω     79.00 158.00   1.00   20.00    --  109.50  61.00  30.00   79
 35  ω     79.00 158.00   1.00   20.00    --  109.50  61.00 -30.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081641000
_diffrn_orient_matrix_UB_12      -0.1094065000
_diffrn_orient_matrix_UB_13      0.0143152000
_diffrn_orient_matrix_UB_21      0.0214645000
_diffrn_orient_matrix_UB_22      -0.0010567000
_diffrn_orient_matrix_UB_23      -0.0709429000
_diffrn_orient_matrix_UB_31      0.1904779000
_diffrn_orient_matrix_UB_32      -0.0093251000
_diffrn_orient_matrix_UB_33      0.0069062000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7145
_reflns_number_total             9943
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+2.7818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C49(H49A,H49B), C25(H25A,H25B), C51(H51A,H51B), C23(H23A,
 H23B), C19(H19A,H19B), C50(H50A,H50B), C44(H44A,H44B), C48(H48A,H48B),
 C52(H52A,H52B), C24(H24A,H24B), C26(H26A,H26B), C45(H45A,H45B), C46(H46A,H46B),
  C53(H53A,H53B), C22(H22A,H22B), C20(H20A,H20B), C16(H16A,H16B), C47(H47A,
 H47B), C18(H18A,H18B), C43(H43A,H43B), C21(H21A,H21B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C38(H38), C8(H8), C4(H4), C39(H39), C42(H42), C35(H35),
 C15(H15), C14(H14), C2(H2A), C31(H31), C30(H30), C32(H32), C3(H3), C41(H41)
3.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C27(H27A,H27B,H27C)
;
_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
O1 O 0.6559(3) 0.90181(15) 0.51612(10) 0.0374(5) Uani 1 1 d . . . . .
O2 O 0.8412(3) 0.76458(16) 0.68522(10) 0.0391(5) Uani 1 1 d . . . . .
N6 N 0.9139(3) 0.85118(19) 0.66617(13) 0.0391(6) Uani 1 1 d . . . . .
N4 N 1.0115(3) 0.61897(17) 0.46283(11) 0.0306(5) Uani 1 1 d . . . . .
N1 N 0.4759(3) 0.51644(17) 0.57714(11) 0.0303(5) Uani 1 1 d . . . . .
N2 N 0.6156(3) 0.81013(18) 0.51283(12) 0.0344(5) Uani 1 1 d . . . . .
N5 N 0.8688(3) 0.70557(18) 0.64182(11) 0.0342(5) Uani 1 1 d . . . . .
N3 N 0.5919(3) 0.92861(19) 0.57053(12) 0.0375(6) Uani 1 1 d . . . . .
C6 C 0.5269(4) 0.7800(2) 0.56466(13) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.5582(4) 0.3670(2) 0.76368(13) 0.0302(6) Uani 1 1 d . . . . .
C36 C 1.0056(4) 0.5209(2) 0.46812(13) 0.0314(6) Uani 1 1 d . . . . .
C33 C 1.0265(4) 0.7303(2) 0.53865(13) 0.0304(6) Uani 1 1 d . . . . .
C9 C 0.4934(4) 0.4671(2) 0.52797(13) 0.0301(6) Uani 1 1 d . . . . .
C7 C 0.4799(4) 0.6136(2) 0.55039(13) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.4553(4) 0.6888(2) 0.58714(13) 0.0298(6) Uani 1 1 d . . . . .
C1 C 0.5125(4) 0.8546(2) 0.60030(14) 0.0319(6) Uani 1 1 d . . . . .
C28 C 0.9606(4) 0.7559(2) 0.59661(13) 0.0312(6) Uani 1 1 d . . . . .
C11 C 0.6062(4) 0.5048(2) 0.68018(13) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.660564 0.562707 0.665342 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6322(4) 0.4534(2) 0.74070(13) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.702863 0.478012 0.767478 0.037 Uiso 1 1 calc R U . . .
C37 C 0.9880(4) 0.6843(2) 0.40438(13) 0.0305(6) Uani 1 1 d . . . . .
C38 C 0.8752(4) 0.7625(2) 0.39952(13) 0.0309(6) Uani 1 1 d . . . . .
H38 H 0.814511 0.774440 0.435800 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0030(4) 0.6365(2) 0.52495(13) 0.0310(6) Uani 1 1 d . . . . .
C10 C 0.4984(4) 0.4700(2) 0.64131(12) 0.0288(6) Uani 1 1 d . . . . .
C8 C 0.4974(4) 0.6252(2) 0.48507(13) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.502200 0.683627 0.455443 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3668(4) 0.6817(2) 0.64285(13) 0.0316(6) Uani 1 1 d . . . . .
H4 H 0.312363 0.624242 0.658928 0.038 Uiso 1 1 calc R U . . .
C40 C 0.9366(4) 0.8071(2) 0.28672(13) 0.0326(6) Uani 1 1 d . . . . .
C39 C 0.8520(4) 0.8227(2) 0.34143(14) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.776189 0.876199 0.338871 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9881(4) 0.8464(2) 0.61160(14) 0.0337(6) Uani 1 1 d . . . . .
C42 C 1.0758(4) 0.6686(2) 0.35085(14) 0.0341(6) Uani 1 1 d . . . . .
H42 H 1.155701 0.616972 0.353778 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9925(4) 0.5509(2) 0.56790(13) 0.0322(6) Uani 1 1 d . . . . .
H35 H 0.985389 0.542611 0.612584 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6041(4) 0.2025(2) 0.83572(13) 0.0336(6) Uani 1 1 d . . . . .
H17A H 0.490269 0.182303 0.830414 0.040 Uiso 1 1 calc R U . . .
H17B H 0.676236 0.184139 0.801722 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4185(4) 0.3861(2) 0.66402(13) 0.0323(6) Uani 1 1 d . . . . .
H15 H 0.341449 0.363910 0.638391 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4508(4) 0.3343(2) 0.72441(13) 0.0326(6) Uani 1 1 d . . . . .
H14 H 0.398500 0.275633 0.738900 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4227(4) 0.8420(2) 0.65924(14) 0.0351(6) Uani 1 1 d . . . . .
H2A H 0.413086 0.890590 0.683596 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1466(4) 0.8901(2) 0.51703(15) 0.0356(6) Uani 1 1 d . . . . .
H31 H 1.211096 0.934025 0.488540 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7423(4) 1.3441(2) -0.00102(14) 0.0354(6) Uani 1 1 d . . . . .
H49A H 0.819556 1.320980 -0.031870 0.043 Uiso 1 1 calc R U . . .
H49B H 0.629411 1.324244 -0.008113 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8423(4) -0.4333(2) 1.13488(14) 0.0361(6) Uani 1 1 d . . . . .
H25A H 0.725958 -0.449716 1.129792 0.043 Uiso 1 1 calc R U . . .
H25B H 0.912797 -0.459320 1.103324 0.043 Uiso 1 1 calc R U . . .
C51 C 0.6914(4) 1.4998(2) -0.08037(14) 0.0351(6) Uani 1 1 d . . . . .
H51A H 0.770265 1.476817 -0.110758 0.042 Uiso 1 1 calc R U . . .
H51B H 0.579217 1.479420 -0.088041 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7948(4) -0.2765(2) 1.05586(13) 0.0351(6) Uani 1 1 d . . . . .
H23A H 0.867642 -0.299829 1.023812 0.042 Uiso 1 1 calc R U . . .
H23B H 0.679949 -0.294814 1.050202 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6730(4) 0.0422(2) 0.90708(13) 0.0351(6) Uani 1 1 d . . . . .
H19A H 0.746092 0.023449 0.873462 0.042 Uiso 1 1 calc R U . . .
H19B H 0.559470 0.021886 0.901412 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7414(4) 1.4529(2) -0.01334(14) 0.0356(6) Uani 1 1 d . . . . .
H50A H 0.853880 1.472846 -0.005739 0.043 Uiso 1 1 calc R U . . .
H50B H 0.662934 1.476164 0.017097 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9034(4) 0.9768(2) 0.21775(14) 0.0375(7) Uani 1 1 d . . . . .
H44A H 0.827353 0.995885 0.250449 0.045 Uiso 1 1 calc R U . . .
H44B H 1.017194 0.994256 0.225787 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7945(4) 1.2967(2) 0.06575(14) 0.0361(6) Uani 1 1 d . . . . .
H48A H 0.907262 1.316584 0.072982 0.043 Uiso 1 1 calc R U . . .
H48B H 0.716933 1.319367 0.096671 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6890(4) 1.6084(2) -0.09285(14) 0.0357(6) Uani 1 1 d . . . . .
H52A H 0.610855 1.631379 -0.062212 0.043 Uiso 1 1 calc R U . . .
H52B H 0.801390 1.628807 -0.085574 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8522(4) -0.3251(2) 1.12178(13) 0.0352(6) Uani 1 1 d . . . . .
H24A H 0.968756 -0.308923 1.126640 0.042 Uiso 1 1 calc R U . . .
H24B H 0.782672 -0.299374 1.153721 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8981(4) -0.4800(2) 1.20056(14) 0.0380(7) Uani 1 1 d . . . . .
H26A H 0.825093 -0.455576 1.232128 0.046 Uiso 1 1 calc R U . . .
H26B H 1.013046 -0.461728 1.206160 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8501(4) 1.0308(2) 0.15265(14) 0.0362(6) Uani 1 1 d . . . . .
H45A H 0.926682 1.010731 0.120428 0.043 Uiso 1 1 calc R U . . .
H45B H 0.737244 1.011636 0.144859 0.043 Uiso 1 1 calc R U . . .
C46 C 0.8477(4) 1.1388(2) 0.14342(14) 0.0377(7) Uani 1 1 d . . . . .
H46A H 0.960042 1.158714 0.151245 0.045 Uiso 1 1 calc R U . . .
H46B H 0.769434 1.159728 0.174821 0.045 Uiso 1 1 calc R U . . .
C30 C 1.0833(4) 0.9158(2) 0.57074(15) 0.0362(6) Uani 1 1 d . . . . .
H30 H 1.101424 0.976292 0.580483 0.043 Uiso 1 1 calc R U . . .
C53 C 0.6376(4) 1.6551(2) -0.15944(15) 0.0389(7) Uani 1 1 d . . . . .
H53A H 0.525066 1.634907 -0.166727 0.047 Uiso 1 1 calc R U . . .
H53B H 0.715611 1.632103 -0.190133 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6360(5) 1.7638(2) -0.17155(16) 0.0437(7) Uani 1 1 d . . . . .
H54A H 0.601458 1.789473 -0.214847 0.065 Uiso 1 1 calc R U . . .
H54B H 0.747875 1.784415 -0.165726 0.065 Uiso 1 1 calc R U . . .
H54C H 0.557576 1.787193 -0.141838 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8937(5) -0.5880(3) 1.21284(16) 0.0454(8) Uani 1 1 d . . . . .
H27A H 0.968331 -0.612765 1.182538 0.068 Uiso 1 1 calc R U . . .
H27B H 0.779871 -0.606576 1.208062 0.068 Uiso 1 1 calc R U . . .
H27C H 0.930112 -0.614192 1.255828 0.068 Uiso 1 1 calc R U . . .
C32 C 1.1189(4) 0.7988(2) 0.50205(14) 0.0325(6) Uani 1 1 d . . . . .
H32 H 1.168171 0.785105 0.464124 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7983(4) -0.1684(2) 1.04468(13) 0.0348(6) Uani 1 1 d . . . . .
H22A H 0.728370 -0.145566 1.077701 0.042 Uiso 1 1 calc R U . . .
H22B H 0.913878 -0.150379 1.049345 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3521(4) 0.7571(2) 0.67837(14) 0.0346(6) Uani 1 1 d . . . . .
H3 H 0.289836 0.746651 0.717033 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7356(4) -0.0099(2) 0.97117(13) 0.0352(6) Uani 1 1 d . . . . .
H20A H 0.849994 0.009567 0.976315 0.042 Uiso 1 1 calc R U . . .
H20B H 0.664099 0.010369 1.004718 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6000(4) 0.3108(2) 0.82885(13) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.516916 0.329189 0.859603 0.040 Uiso 1 1 calc R U . . .
H16B H 0.710172 0.329499 0.840196 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7957(4) 1.1882(2) 0.07734(14) 0.0365(7) Uani 1 1 d . . . . .
H47A H 0.872780 1.165863 0.046126 0.044 Uiso 1 1 calc R U . . .
H47B H 0.682808 1.168629 0.069987 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6684(4) 0.1502(2) 0.89946(13) 0.0348(6) Uani 1 1 d . . . . .
H18A H 0.782137 0.170625 0.904678 0.042 Uiso 1 1 calc R U . . .
H18B H 0.596305 0.168948 0.933387 0.042 Uiso 1 1 calc R U . . .
C41 C 1.0471(4) 0.7284(2) 0.29282(14) 0.0345(6) Uani 1 1 d . . . . .
H41 H 1.104833 0.714951 0.256311 0.041 Uiso 1 1 calc R U . . .
C43 C 0.9009(4) 0.8687(2) 0.22276(14) 0.0365(7) Uani 1 1 d . . . . .
H43A H 0.789842 0.853378 0.209955 0.044 Uiso 1 1 calc R U . . .
H43B H 0.983581 0.850345 0.191870 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7373(4) -0.1179(2) 0.98035(13) 0.0358(6) Uani 1 1 d . . . . .
H21A H 0.810032 -0.138513 0.947229 0.043 Uiso 1 1 calc R U . . .
H21B H 0.623245 -0.137617 0.974899 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.57525(15) 1.14076(9) 0.62601(6) 0.0592(4) Uani 0.824(3) 1 d . . P A 1
Cl2 Cl 0.5851(2) 1.01206(8) 0.74746(5) 0.0689(5) Uani 0.824(3) 1 d . . P A 1
C55 C 0.6995(6) 1.0622(3) 0.6776(2) 0.0494(10) Uani 0.824(3) 1 d . . P . .
H55A H 0.794883 1.095967 0.689086 0.059 Uiso 0.824(3) 1 calc R U P A 1
H55B H 0.744068 1.010411 0.656584 0.059 Uiso 0.824(3) 1 calc R U P A 1


_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
O1 N2 1.383(3) . ?
O1 N3 1.384(3) . ?
O2 N6 1.380(4) . ?
O2 N5 1.387(3) . ?
N6 C29 1.317(4) . ?
N4 C36 1.389(4) . ?
N4 C37 1.429(4) . ?
N4 C34 1.413(4) . ?
N1 C9 1.387(3) . ?
N1 C7 1.399(4) . ?
N1 C10 1.429(3) . ?
N2 C6 1.319(4) . ?
N5 C28 1.322(4) . ?
N3 C1 1.310(4) . ?
C6 C5 1.442(4) . ?
C6 C1 1.433(4) . ?
C13 C12 1.394(4) . ?
C13 C14 1.389(4) . ?
C13 C16 1.518(4) . ?
C36 C36 1.393(6) 2_766 ?
C36 C35 1.406(4) 2_766 ?
C33 C28 1.450(4) . ?
C33 C34 1.452(4) . ?
C33 C32 1.367(4) . ?
C9 C9 1.383(6) 2_666 ?
C9 C8 1.404(4) 2_666 ?
C7 C5 1.462(4) . ?
C7 C8 1.392(4) . ?
C5 C4 1.368(4) . ?
C1 C2 1.428(4) . ?
C28 C29 1.426(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C10 1.400(4) . ?
C12 H12 0.9500 . ?
C37 C38 1.396(4) . ?
C37 C42 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C34 C35 1.390(4) . ?
C10 C15 1.385(4) . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.441(4) . ?
C40 C39 1.395(4) . ?
C40 C41 1.389(4) . ?
C40 C43 1.515(4) . ?
C39 H39 0.9500 . ?
C29 C30 1.428(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(4) . ?
C35 H35 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.527(4) . ?
C17 C18 1.527(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(4) . ?
C14 H14 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.352(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.361(4) . ?
C31 C32 1.436(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(4) . ?
C49 C48 1.532(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.525(4) . ?
C25 C26 1.518(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.530(4) . ?
C51 C52 1.525(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(4) . ?
C23 C22 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(4) . ?
C19 C18 1.522(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.530(4) . ?
C44 C43 1.532(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.523(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.519(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.520(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(4) . ?
C30 H30 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.521(4) . ?
C3 H3 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C41 H41 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl1 C55 1.726(5) . ?
Cl2 C55 1.787(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
N2 O1 N3 111.9(2) . . ?
N6 O2 N5 112.2(2) . . ?
C29 N6 O2 105.1(2) . . ?
C36 N4 C37 122.6(2) . . ?
C36 N4 C34 106.5(2) . . ?
C34 N4 C37 129.2(2) . . ?
C9 N1 C7 107.0(2) . . ?
C9 N1 C10 121.8(2) . . ?
C7 N1 C10 129.0(2) . . ?
C6 N2 O1 105.2(2) . . ?
C28 N5 O2 104.2(2) . . ?
C1 N3 O1 104.8(2) . . ?
N2 C6 C5 129.8(3) . . ?
N2 C6 C1 108.5(3) . . ?
C1 C6 C5 121.8(3) . . ?
C12 C13 C16 120.0(2) . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C16 122.3(3) . . ?
N4 C36 C36 108.6(3) . 2_766 ?
N4 C36 C35 142.5(3) . 2_766 ?
C36 C36 C35 109.0(3) 2_766 2_766 ?
C28 C33 C34 121.0(3) . . ?
C32 C33 C28 114.1(3) . . ?
C32 C33 C34 124.8(3) . . ?
N1 C9 C8 142.4(3) . 2_666 ?
C9 C9 N1 108.2(3) 2_666 . ?
C9 C9 C8 109.3(3) 2_666 2_666 ?
N1 C7 C5 123.2(2) . . ?
C8 C7 N1 109.7(2) . . ?
C8 C7 C5 127.0(3) . . ?
C6 C5 C7 119.7(3) . . ?
C4 C5 C6 114.7(3) . . ?
C4 C5 C7 125.6(3) . . ?
N3 C1 C6 109.7(3) . . ?
N3 C1 C2 129.3(3) . . ?
C2 C1 C6 121.0(3) . . ?
N5 C28 C33 128.9(3) . . ?
N5 C28 C29 109.6(3) . . ?
C29 C28 C33 121.5(3) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C13 C12 H12 118.8 . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C38 C37 N4 121.4(3) . . ?
C42 C37 N4 119.5(3) . . ?
C42 C37 C38 119.1(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
N4 C34 C33 122.3(3) . . ?
C35 C34 N4 109.8(2) . . ?
C35 C34 C33 127.4(3) . . ?
C11 C10 N1 121.2(3) . . ?
C15 C10 N1 118.9(2) . . ?
C15 C10 C11 119.8(3) . . ?
C9 C8 H8 127.1 2_666 . ?
C7 C8 C9 105.8(2) . 2_666 ?
C7 C8 H8 127.1 . . ?
C5 C4 H4 118.4 . . ?
C5 C4 C3 123.2(3) . . ?
C3 C4 H4 118.4 . . ?
C39 C40 C43 121.7(3) . . ?
C41 C40 C39 116.9(3) . . ?
C41 C40 C43 121.2(3) . . ?
C38 C39 C40 122.1(3) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
N6 C29 C28 108.9(3) . . ?
N6 C29 C30 129.4(3) . . ?
C28 C29 C30 121.7(3) . . ?
C37 C42 H42 119.9 . . ?
C37 C42 C41 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C36 C35 H35 126.9 2_766 . ?
C34 C35 C36 106.2(3) . 2_766 ?
C34 C35 H35 126.9 . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18 C17 C16 112.9(2) . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C1 C2 H2A 121.9 . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 H2A 121.9 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(3) . . ?
C32 C31 H31 119.0 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C50 C49 C48 113.7(2) . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H25A C25 H25B 107.8 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C26 C25 C24 112.9(3) . . ?
H51A C51 H51B 107.7 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C52 C51 C50 113.7(2) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C22 C23 C24 113.0(2) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.4(2) . . ?
C49 C50 C51 113.5(2) . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C45 C44 C43 111.7(2) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C47 C48 C49 113.2(2) . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.7(2) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C25 C24 C23 113.8(2) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 112.9(3) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C44 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115.5(2) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 112.8(2) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C29 C30 H30 121.9 . . ?
C31 C30 C29 116.1(3) . . ?
C31 C30 H30 121.9 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C52 C53 C54 113.3(3) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 C31 124.5(3) . . ?
C33 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 C23 114.3(2) . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 H3 118.5 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.2(2) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C13 C16 C17 115.4(2) . . ?
C13 C16 H16A 108.4 . . ?
C13 C16 H16B 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C48 C47 C46 114.5(3) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 C17 113.5(2) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C40 C43 C44 116.9(2) . . ?
C40 C43 H43A 108.1 . . ?
C40 C43 H43B 108.1 . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 C22 113.4(2) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
Cl1 C55 Cl2 111.2(3) . . ?
Cl1 C55 H55A 109.4 . . ?
Cl1 C55 H55B 109.4 . . ?
Cl2 C55 H55A 109.4 . . ?
Cl2 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?

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
O1 N2 C6 C5 -178.2(3) . . . . ?
O1 N2 C6 C1 0.1(3) . . . . ?
O1 N3 C1 C6 0.3(3) . . . . ?
O1 N3 C1 C2 179.9(3) . . . . ?
O2 N6 C29 C28 0.1(3) . . . . ?
O2 N6 C29 C30 -179.7(3) . . . . ?
O2 N5 C28 C33 -179.7(3) . . . . ?
O2 N5 C28 C29 -0.7(3) . . . . ?
N6 O2 N5 C28 0.8(3) . . . . ?
N6 C29 C30 C31 179.5(3) . . . . ?
N4 C37 C38 C39 -178.0(3) . . . . ?
N4 C37 C42 C41 176.2(3) . . . . ?
N4 C34 C35 C36 0.0(3) . . . 2_766 ?
N1 C7 C5 C6 154.0(3) . . . . ?
N1 C7 C5 C4 -26.4(4) . . . . ?
N1 C7 C8 C9 -0.8(3) . . . 2_666 ?
N1 C10 C15 C14 173.7(3) . . . . ?
N2 O1 N3 C1 -0.3(3) . . . . ?
N2 C6 C5 C7 0.9(5) . . . . ?
N2 C6 C5 C4 -178.8(3) . . . . ?
N2 C6 C1 N3 -0.3(3) . . . . ?
N2 C6 C1 C2 -179.8(3) . . . . ?
N5 O2 N6 C29 -0.6(3) . . . . ?
N5 C28 C29 N6 0.4(3) . . . . ?
N5 C28 C29 C30 -179.8(3) . . . . ?
N3 O1 N2 C6 0.1(3) . . . . ?
N3 C1 C2 C3 179.8(3) . . . . ?
C6 C5 C4 C3 -2.9(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C36 N4 C37 C38 129.5(3) . . . . ?
C36 N4 C37 C42 -48.8(4) . . . . ?
C36 N4 C34 C33 172.2(3) . . . . ?
C36 N4 C34 C35 0.1(3) . . . . ?
C33 C28 C29 N6 179.4(3) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C33 C34 C35 C36 -171.6(3) . . . 2_766 ?
C9 N1 C7 C5 176.3(3) . . . . ?
C9 N1 C7 C8 0.8(3) . . . . ?
C9 N1 C10 C11 127.9(3) . . . . ?
C9 N1 C10 C15 -48.7(4) . . . . ?
C7 N1 C9 C9 -0.5(4) . . . 2_666 ?
C7 N1 C9 C8 179.5(4) . . . 2_666 ?
C7 N1 C10 C11 -33.0(4) . . . . ?
C7 N1 C10 C15 150.5(3) . . . . ?
C7 C5 C4 C3 177.5(3) . . . . ?
C5 C6 C1 N3 178.2(3) . . . . ?
C5 C6 C1 C2 -1.4(4) . . . . ?
C5 C7 C8 C9 -176.1(3) . . . 2_666 ?
C5 C4 C3 C2 0.9(5) . . . . ?
C1 C6 C5 C7 -177.2(3) . . . . ?
C1 C6 C5 C4 3.1(4) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C28 C33 C34 N4 157.5(3) . . . . ?
C28 C33 C34 C35 -31.9(5) . . . . ?
C28 C33 C32 C31 -1.9(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C11 C10 C15 C14 -2.9(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C16 C17 -145.4(3) . . . . ?
C12 C11 C10 N1 -175.6(3) . . . . ?
C12 C11 C10 C15 0.9(4) . . . . ?
C37 N4 C36 C36 -166.5(3) . . . 2_766 ?
C37 N4 C36 C35 13.8(6) . . . 2_766 ?
C37 N4 C34 C33 -22.7(5) . . . . ?
C37 N4 C34 C35 165.2(3) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C37 C42 C41 C40 2.7(5) . . . . ?
C38 C37 C42 C41 -2.1(4) . . . . ?
C34 N4 C36 C36 -0.2(4) . . . 2_766 ?
C34 N4 C36 C35 -179.9(4) . . . 2_766 ?
C34 N4 C37 C38 -33.5(4) . . . . ?
C34 N4 C37 C42 148.2(3) . . . . ?
C34 C33 C28 N5 -3.5(5) . . . . ?
C34 C33 C28 C29 177.7(3) . . . . ?
C34 C33 C32 C31 -177.6(3) . . . . ?
C10 N1 C9 C9 -165.0(3) . . . 2_666 ?
C10 N1 C9 C8 14.9(6) . . . 2_666 ?
C10 N1 C7 C5 -20.7(5) . . . . ?
C10 N1 C7 C8 163.8(3) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C10 C15 C14 C13 2.4(4) . . . . ?
C8 C7 C5 C6 -31.4(4) . . . . ?
C8 C7 C5 C4 148.3(3) . . . . ?
C39 C40 C41 C42 -1.4(4) . . . . ?
C39 C40 C43 C44 51.1(4) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
C14 C13 C12 C11 -2.2(4) . . . . ?
C14 C13 C16 C17 32.9(4) . . . . ?
C49 C48 C47 C46 179.8(3) . . . . ?
C51 C52 C53 C54 -179.9(3) . . . . ?
C23 C22 C21 C20 177.8(3) . . . . ?
C19 C20 C21 C22 -179.4(3) . . . . ?
C50 C49 C48 C47 -179.7(3) . . . . ?
C50 C51 C52 C53 -179.5(3) . . . . ?
C44 C45 C46 C47 179.3(3) . . . . ?
C48 C49 C50 C51 179.2(3) . . . . ?
C52 C51 C50 C49 179.6(3) . . . . ?
C24 C25 C26 C27 -178.1(3) . . . . ?
C24 C23 C22 C21 -178.4(3) . . . . ?
C26 C25 C24 C23 -179.5(3) . . . . ?
C45 C44 C43 C40 -174.8(3) . . . . ?
C45 C46 C47 C48 -179.0(3) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C32 C33 C28 N5 -179.3(3) . . . . ?
C32 C33 C28 C29 1.8(4) . . . . ?
C32 C33 C34 N4 -27.1(4) . . . . ?
C32 C33 C34 C35 143.6(3) . . . . ?
C32 C31 C30 C29 0.2(4) . . . . ?
C22 C23 C24 C25 177.4(3) . . . . ?
C20 C19 C18 C17 -179.4(3) . . . . ?
C16 C13 C12 C11 176.1(3) . . . . ?
C16 C13 C14 C15 -178.1(3) . . . . ?
C16 C17 C18 C19 179.9(3) . . . . ?
C18 C17 C16 C13 172.6(3) . . . . ?
C18 C19 C20 C21 178.6(3) . . . . ?
C41 C40 C39 C38 -0.4(4) . . . . ?
C41 C40 C43 C44 -133.5(3) . . . . ?
C43 C40 C39 C38 175.2(3) . . . . ?
C43 C40 C41 C42 -177.1(3) . . . . ?
C43 C44 C45 C46 179.6(3) . . . . ?

_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.669
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, isopropanol'
_exptl_crystal_preparation       Luminescent
