# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_TPPQ
_database_code_depnum_ccdc_archive 'CCDC 2406567'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-11-29 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H26 Cl4 N4'
_chemical_formula_weight         656.41
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9390(17)
_cell_length_b                   5.9335(5)
_cell_length_c                   20.706(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.627(12)
_cell_angle_gamma                90
_cell_volume                     1551.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.0830
_cell_measurement_theta_min      3.4850
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33024
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1470
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.585
_diffrn_reflns_theta_min         3.501
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS P100K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 200.00   0.50   10.00   0.00 -30.00   0.00    --   400
  2  ω    -72.00   1.00   0.50   10.00    --  -30.00 -72.00 -90.00  146
  3  ω   -113.00 -71.00   0.50   10.00    --  -30.00 180.00 -45.00   84
  4  φ      0.00 200.00   0.50   10.00   0.00 -67.00   0.00    --   400
  5  ω    -85.00 -13.00   0.50   10.00    --  -67.00  72.00  90.00  144
  6  ω   -133.00 -93.00   0.50   10.00    --  -67.00 180.00   0.00   80
  7  ω    -85.00 -12.00   0.50   10.00    --  -67.00  72.00 -90.00  146
  8  ω   -126.00 -86.00   0.50   10.00    --  -67.00 180.00-180.00   80
  9  φ      0.00 200.00   0.50   10.00 -25.00-110.00   0.00    --   400
 10  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00-135.00  216
 11  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00  45.00  216
 12  ω   -115.00 -20.00   0.50   10.00    -- -110.00  72.00 -45.00  190
 13  ω   -113.00 -23.00   0.50   10.00    -- -110.00  72.00 135.00  180
 14  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00 -90.00  190
 15  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00-180.00  190
 16  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  90.00  164
 17  ω   -141.00 -55.00   0.50   10.00    -- -110.00 180.00   0.00  172
 18  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  45.00  164
 19  ω   -141.00 -78.00   0.50   10.00    -- -110.00 180.00 -45.00  126
 20  ω   -140.00 -77.00   0.50   10.00    -- -110.00 180.00-135.00  126
 21  ω   -140.00 -56.00   0.50   10.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352051000
_diffrn_orient_matrix_UB_12      -0.1755216000
_diffrn_orient_matrix_UB_13      0.0456029000
_diffrn_orient_matrix_UB_21      -0.0830345000
_diffrn_orient_matrix_UB_22      0.1665913000
_diffrn_orient_matrix_UB_23      0.0148760000
_diffrn_orient_matrix_UB_31      -0.0823187000
_diffrn_orient_matrix_UB_32      -0.0939590000
_diffrn_orient_matrix_UB_33      -0.0592063000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1898
_reflns_number_total             2826
_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       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.065
_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)+(0.1543P)²+1.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2746
_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:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19)
;
_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
Cl1 Cl 0.86927(14) 0.4521(3) 0.44231(10) 0.0844(6) Uani 1 1 d . . . . .
Cl2 Cl 0.75450(14) 0.8787(3) 0.43350(8) 0.0813(6) Uani 1 1 d . . . . .
N3 N 0.7002(3) 0.6271(6) 0.56857(18) 0.0414(9) Uani 1 1 d . . . . .
N6 N 0.5179(3) 0.8653(6) 0.58557(18) 0.0416(9) Uani 1 1 d . . . . .
C1 C 0.5905(4) 0.3750(7) 0.4937(2) 0.0420(10) Uani 1 1 d . . . . .
H1 H 0.651500 0.291730 0.489740 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6004(4) 0.5604(7) 0.5352(2) 0.0407(10) Uani 1 1 d . . . . .
C4 C 0.7071(3) 0.8029(7) 0.6071(2) 0.0397(10) Uani 1 1 d . . . . .
C5 C 0.6149(3) 0.9208(7) 0.6190(2) 0.0400(10) Uani 1 1 d . . . . .
C7 C 0.5092(4) 0.6889(7) 0.5421(2) 0.0398(10) Uani 1 1 d . . . . .
C8 C 0.8176(3) 0.8848(7) 0.6331(2) 0.0396(10) Uani 1 1 d . . . . .
C9 C 0.8946(4) 0.7359(8) 0.6669(2) 0.0463(11) Uani 1 1 d . . . . .
H9 H 0.875087 0.588326 0.677529 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0002(4) 0.8048(9) 0.6851(2) 0.0511(12) Uani 1 1 d . . . . .
H10 H 1.051990 0.705200 0.709298 0.061 Uiso 1 1 calc R U . . .
C11 C 1.0295(4) 1.0134(9) 0.6684(3) 0.0529(13) Uani 1 1 d . . . . .
H11 H 1.102018 1.056163 0.679210 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9544(4) 1.1624(8) 0.6359(3) 0.0523(12) Uani 1 1 d . . . . .
H12 H 0.975082 1.308901 0.625208 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8484(4) 1.0993(7) 0.6187(2) 0.0451(11) Uani 1 1 d . . . . .
H13 H 0.796830 1.203914 0.596892 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6200(4) 1.0986(7) 0.6694(2) 0.0418(10) Uani 1 1 d . . . . .
C15 C 0.6951(4) 1.0920(8) 0.7294(2) 0.0453(11) Uani 1 1 d . . . . .
H15 H 0.744702 0.971910 0.738255 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6970(4) 1.2604(8) 0.7759(2) 0.0507(12) Uani 1 1 d . . . . .
H16 H 0.747275 1.254179 0.816873 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6261(4) 1.4375(8) 0.7632(3) 0.0534(13) Uani 1 1 d . . . . .
H17 H 0.629012 1.554857 0.794733 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5505(4) 1.4434(8) 0.7040(2) 0.0473(11) Uani 1 1 d . . . . .
H18 H 0.501431 1.564547 0.695193 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5467(4) 1.2746(7) 0.6585(2) 0.0439(11) Uani 1 1 d . . . . .
H19 H 0.493373 1.277375 0.618810 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8654(5) 0.7236(11) 0.4751(3) 0.0683(16) Uani 1 1 d . . . . .
H21A H 0.930783 0.805425 0.471887 0.082 Uiso 1 1 calc R U . . .
H21B H 0.863568 0.711822 0.522498 0.082 Uiso 1 1 calc R U . . .


_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
Cl1 C21 1.753(6) . ?
Cl2 C21 1.763(6) . ?
N3 C2 1.383(6) . ?
N3 C4 1.304(5) . ?
N6 C5 1.335(6) . ?
N6 C7 1.369(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(6) . ?
C1 C7 1.393(6) 3_666 ?
C2 C7 1.437(6) . ?
C4 C5 1.450(6) . ?
C4 C8 1.495(6) . ?
C5 C14 1.475(6) . ?
C8 C9 1.399(6) . ?
C8 C13 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(6) . ?
C14 C19 1.396(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(7) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 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
C4 N3 C2 117.8(4) . . ?
C5 N6 C7 117.5(4) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C7 119.7(4) . 3_666 ?
C7 C1 H1 120.1 3_666 . ?
N3 C2 C1 119.1(4) . . ?
N3 C2 C7 119.8(4) . . ?
C1 C2 C7 121.1(4) . . ?
N3 C4 C5 122.8(4) . . ?
N3 C4 C8 114.4(4) . . ?
C5 C4 C8 122.7(4) . . ?
N6 C5 C4 120.5(4) . . ?
N6 C5 C14 115.8(4) . . ?
C4 C5 C14 123.6(4) . . ?
N6 C7 C1 119.4(4) . 3_666 ?
N6 C7 C2 121.3(4) . . ?
C1 C7 C2 119.2(4) 3_666 . ?
C9 C8 C4 119.7(4) . . ?
C13 C8 C4 121.2(4) . . ?
C13 C8 C9 118.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.4(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C5 121.5(4) . . ?
C19 C14 C5 119.8(4) . . ?
C19 C14 C15 118.7(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
Cl1 C21 Cl2 112.3(3) . . ?
Cl1 C21 H21A 109.1 . . ?
Cl1 C21 H21B 109.1 . . ?
Cl2 C21 H21A 109.1 . . ?
Cl2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?

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
N3 C2 C7 N6 -5.8(7) . . . . ?
N3 C2 C7 C1 177.5(4) . . . 3_666 ?
N3 C4 C5 N6 -6.4(7) . . . . ?
N3 C4 C5 C14 170.9(4) . . . . ?
N3 C4 C8 C9 -54.7(6) . . . . ?
N3 C4 C8 C13 118.6(5) . . . . ?
N6 C5 C14 C15 143.4(4) . . . . ?
N6 C5 C14 C19 -34.5(6) . . . . ?
C1 C2 C7 N6 176.6(4) . . . . ?
C1 C2 C7 C1 0.0(7) . . . 3_666 ?
C2 N3 C4 C5 3.7(6) . . . . ?
C2 N3 C4 C8 -171.2(4) . . . . ?
C4 N3 C2 C1 179.7(4) . . . . ?
C4 N3 C2 C7 2.1(6) . . . . ?
C4 C5 C14 C15 -34.0(7) . . . . ?
C4 C5 C14 C19 148.1(4) . . . . ?
C4 C8 C9 C10 173.1(4) . . . . ?
C4 C8 C13 C12 -171.5(4) . . . . ?
C5 N6 C7 C1 179.9(4) . . . 3_666 ?
C5 N6 C7 C2 3.2(6) . . . . ?
C5 C4 C8 C9 130.4(5) . . . . ?
C5 C4 C8 C13 -56.3(6) . . . . ?
C5 C14 C15 C16 -179.3(5) . . . . ?
C5 C14 C19 C18 -179.2(4) . . . . ?
C7 N6 C5 C4 2.5(6) . . . . ?
C7 N6 C5 C14 -175.0(4) . . . . ?
C7 C1 C2 N3 -177.6(4) 3_666 . . . ?
C7 C1 C2 C7 0.0(8) 3_666 . . . ?
C8 C4 C5 N6 168.1(4) . . . . ?
C8 C4 C5 C14 -14.6(7) . . . . ?
C8 C9 C10 C11 -2.0(8) . . . . ?
C9 C8 C13 C12 1.8(7) . . . . ?
C9 C10 C11 C12 2.9(8) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C11 C12 C13 C8 -1.0(8) . . . . ?
C13 C8 C9 C10 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C14 C19 C18 2.9(7) . . . . ?
C15 C16 C17 C18 1.8(8) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C14 -2.0(8) . . . . ?
C19 C14 C15 C16 -1.4(7) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_4DMAC-TPPQ
_database_code_depnum_ccdc_archive 'CCDC 2406568'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-11-29 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-10-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H74 N8, 4(C H2 Cl2)'
_chemical_formula_sum            'C98 H82 Cl8 N8'
_chemical_formula_weight         1655.31
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_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                   17.9994(2)
_cell_length_b                   9.45216(10)
_cell_length_c                   26.0069(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.6276(13)
_cell_angle_gamma                90
_cell_volume                     4261.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28116
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.9160
_cell_measurement_theta_min      2.6730
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61151
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.276
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris PILATUS P100K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 200.00   0.50    5.00   0.00 -30.00   0.00    --   400
  2  ω    -72.00   1.00   0.50    5.00    --  -30.00 -72.00 -90.00  146
  3  ω   -113.00 -71.00   0.50    5.00    --  -30.00 180.00 -45.00   84
  4  φ      0.00 200.00   0.50    5.00   0.00 -67.00   0.00    --   400
  5  ω    -85.00 -13.00   0.50    5.00    --  -67.00  72.00  90.00  144
  6  ω   -133.00 -93.00   0.50    5.00    --  -67.00 180.00   0.00   80
  7  ω    -85.00 -12.00   0.50    5.00    --  -67.00  72.00 -90.00  146
  8  ω   -126.00 -86.00   0.50    5.00    --  -67.00 180.00-180.00   80
  9  φ      0.00 200.00   0.50    5.00 -25.00-110.00   0.00    --   400
 10  ω   -128.00 -20.00   0.50    5.00    -- -110.00  72.00-135.00  216
 11  ω   -128.00 -20.00   0.50    5.00    -- -110.00  72.00  45.00  216
 12  ω   -115.00 -20.00   0.50    5.00    -- -110.00  72.00 -45.00  190
 13  ω   -113.00 -23.00   0.50    5.00    -- -110.00  72.00 135.00  180
 14  ω   -141.00 -46.00   0.50    5.00    -- -110.00 180.00 -90.00  190
 15  ω   -141.00 -46.00   0.50    5.00    -- -110.00 180.00-180.00  190
 16  ω   -141.00 -59.00   0.50    5.00    -- -110.00 180.00  90.00  164
 17  ω   -141.00 -55.00   0.50    5.00    -- -110.00 180.00   0.00  172
 18  ω   -141.00 -59.00   0.50    5.00    -- -110.00 180.00  45.00  164
 19  ω   -141.00 -78.00   0.50    5.00    -- -110.00 180.00 -45.00  126
 20  ω   -140.00 -77.00   0.50    5.00    -- -110.00 180.00-135.00  126
 21  ω   -140.00 -56.00   0.50    5.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0675424000
_diffrn_orient_matrix_UB_12      -0.1035139000
_diffrn_orient_matrix_UB_13      -0.0043872000
_diffrn_orient_matrix_UB_21      -0.0176058000
_diffrn_orient_matrix_UB_22      0.0699177000
_diffrn_orient_matrix_UB_23      0.0489123000
_diffrn_orient_matrix_UB_31      -0.0550189000
_diffrn_orient_matrix_UB_32      0.1047298000
_diffrn_orient_matrix_UB_33      -0.0370203000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7116
_reflns_number_total             7758
_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       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.203
_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)+(0.1067P)²+2.2560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-C62A = Cl3A-C62A = Cl3B-C61B = Cl4B-C61B
 1.75 with sigma of 0.01
 Cl3A-Cl4A
 2.87 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl4A \\sim Cl3B \\sim Cl4B \\sim C62A \\sim C61B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cl3B) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C62A) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
4. Others
 Sof(Cl2A)=Sof(H61C)=Sof(H61D)=1-FVAR(1)
 Sof(Cl2)=Sof(H61A)=Sof(H61B)=FVAR(1)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C61B)=Sof(H61E)=Sof(H61F)=1-FVAR(2)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C62A)=Sof(H62A)=Sof(H62B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C61(H61C,H61D), C62A(H62A,H62B), C61B(H61E,H61F)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32), C34(H34),
  C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46),
 C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C)
;
_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
Cl1 Cl 0.63854(5) 0.29200(11) 0.40499(3) 0.0821(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7333(4) 0.3742(9) 0.50948(10) 0.107(2) Uani 0.609(15) 1 d . . P A 1
Cl3A Cl 0.3000(2) -0.1615(4) 0.1648(4) 0.212(3) Uani 0.504(7) 1 d D U P B 1
Cl4A Cl 0.2581(7) 0.1195(9) 0.1804(6) 0.358(6) Uani 0.504(7) 1 d D U P B 1
Cl2A Cl 0.75504(19) 0.3042(10) 0.50354(17) 0.0870(13) Uani 0.391(15) 1 d . . P
A 2
Cl3B Cl 0.2675(5) -0.1350(7) 0.1251(3) 0.226(3) Uani 0.496(7) 1 d D U P B 2
Cl4B Cl 0.25287(14) 0.1322(3) 0.15115(14) 0.1132(13) Uani 0.496(7) 1 d D U P B
2
N3 N 0.86723(8) 0.51215(17) 0.41607(6) 0.0303(3) Uani 1 1 d . . . . .
N6 N 1.01002(8) 0.43491(16) 0.39797(6) 0.0297(3) Uani 1 1 d . . . . .
N14 N 0.58743(9) 0.44549(17) 0.20542(6) 0.0336(4) Uani 1 1 d . . . . .
N36 N 0.97420(10) 0.3783(2) 0.14681(6) 0.0405(4) Uani 1 1 d . . . . .
C1 C 0.92973(10) 0.5465(2) 0.50844(7) 0.0312(4) Uani 1 1 d . . . . .
H1 H 0.882509 0.578538 0.514068 0.037 Uiso 1 1 calc R U . . .
C2 C 0.93330(10) 0.50935(19) 0.45738(7) 0.0289(4) Uani 1 1 d . . . . .
C4 C 0.87261(10) 0.47739(19) 0.36844(7) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.94729(10) 0.44645(18) 0.35885(7) 0.0282(4) Uani 1 1 d . . . . .
C7 C 1.00461(10) 0.46327(19) 0.44877(7) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.79878(10) 0.46796(19) 0.32578(7) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.73958(10) 0.56387(19) 0.32565(7) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.747158 0.634341 0.352617 0.037 Uiso 1 1 calc R U . . .
C10 C 0.67005(10) 0.5571(2) 0.28662(7) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.630886 0.624914 0.286113 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65756(10) 0.4511(2) 0.24814(7) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.71493(11) 0.3528(2) 0.24913(7) 0.0334(4) Uani 1 1 d . . . . .
H12 H 0.705845 0.278291 0.223676 0.040 Uiso 1 1 calc R U . . .
C13 C 0.78541(10) 0.3624(2) 0.28697(7) 0.0317(4) Uani 1 1 d . . . . .
H13 H 0.825030 0.296368 0.286501 0.038 Uiso 1 1 calc R U . . .
C15 C 0.51614(11) 0.4321(2) 0.21830(8) 0.0350(4) Uani 1 1 d . . . . .
C16 C 0.51388(12) 0.4053(2) 0.27051(8) 0.0417(5) Uani 1 1 d . . . . .
H16 H 0.560735 0.392499 0.297609 0.050 Uiso 1 1 calc R U . . .
C17 C 0.44436(15) 0.3970(3) 0.28343(10) 0.0543(6) Uani 1 1 d . . . . .
H17 H 0.443545 0.377617 0.319116 0.065 Uiso 1 1 calc R U . . .
C18 C 0.37608(15) 0.4170(3) 0.24426(12) 0.0651(7) Uani 1 1 d . . . . .
H18 H 0.328218 0.416393 0.253140 0.078 Uiso 1 1 calc R U . . .
C19 C 0.37808(13) 0.4377(3) 0.19213(11) 0.0570(6) Uani 1 1 d . . . . .
H19 H 0.330794 0.449544 0.165348 0.068 Uiso 1 1 calc R U . . .
C20 C 0.44687(12) 0.4420(2) 0.17733(8) 0.0408(5) Uani 1 1 d . . . . .
C21 C 0.44953(12) 0.4414(2) 0.11931(8) 0.0431(5) Uani 1 1 d . . . . .
C22 C 0.52193(12) 0.5174(2) 0.11433(7) 0.0377(4) Uani 1 1 d . . . . .
C23 C 0.52604(15) 0.5855(2) 0.06775(8) 0.0477(5) Uani 1 1 d . . . . .
H23 H 0.480244 0.595769 0.039497 0.057 Uiso 1 1 calc R U . . .
C24 C 0.59398(16) 0.6384(3) 0.06115(8) 0.0529(6) Uani 1 1 d . . . . .
H24 H 0.594706 0.684763 0.028885 0.064 Uiso 1 1 calc R U . . .
C25 C 0.66126(15) 0.6237(2) 0.10170(9) 0.0485(5) Uani 1 1 d . . . . .
H25 H 0.708716 0.657577 0.097050 0.058 Uiso 1 1 calc R U . . .
C26 C 0.65920(12) 0.5591(2) 0.14929(8) 0.0397(4) Uani 1 1 d . . . . .
H26 H 0.705386 0.550013 0.177288 0.048 Uiso 1 1 calc R U . . .
C27 C 0.59006(11) 0.5076(2) 0.15639(7) 0.0333(4) Uani 1 1 d . . . . .
C28 C 0.37593(15) 0.5037(3) 0.08196(10) 0.0643(7) Uani 1 1 d . . . . .
H28A H 0.378283 0.495311 0.044873 0.096 Uiso 1 1 calc R U . . .
H28B H 0.371557 0.603662 0.090690 0.096 Uiso 1 1 calc R U . . .
H28C H 0.330927 0.451908 0.086457 0.096 Uiso 1 1 calc R U . . .
C29 C 0.45735(15) 0.2851(3) 0.10367(10) 0.0565(6) Uani 1 1 d . . . . .
H29A H 0.412250 0.231599 0.106990 0.085 Uiso 1 1 calc R U . . .
H29B H 0.504177 0.244339 0.127437 0.085 Uiso 1 1 calc R U . . .
H29C H 0.460586 0.280590 0.066690 0.085 Uiso 1 1 calc R U . . .
C30 C 0.95580(10) 0.43181(19) 0.30375(7) 0.0289(4) Uani 1 1 d . . . . .
C31 C 0.92569(11) 0.5338(2) 0.26525(7) 0.0352(4) Uani 1 1 d . . . . .
H31 H 0.900421 0.614441 0.274367 0.042 Uiso 1 1 calc R U . . .
C32 C 0.93231(12) 0.5185(2) 0.21350(7) 0.0389(4) Uani 1 1 d . . . . .
H32 H 0.912542 0.589347 0.187507 0.047 Uiso 1 1 calc R U . . .
C33 C 0.96784(11) 0.3996(2) 0.20002(7) 0.0347(4) Uani 1 1 d . . . . .
C34 C 1.00062(11) 0.2999(2) 0.23872(7) 0.0349(4) Uani 1 1 d . . . . .
H34 H 1.026757 0.220283 0.229685 0.042 Uiso 1 1 calc R U . . .
C35 C 0.99517(10) 0.3167(2) 0.29066(7) 0.0322(4) Uani 1 1 d . . . . .
H35 H 1.018375 0.249344 0.317266 0.039 Uiso 1 1 calc R U . . .
C37 C 0.90847(12) 0.3446(2) 0.10480(7) 0.0378(4) Uani 1 1 d . . . . .
C38 C 0.83369(13) 0.3572(2) 0.11000(8) 0.0427(5) Uani 1 1 d . . . . .
H38 H 0.825845 0.385126 0.143231 0.051 Uiso 1 1 calc R U . . .
C39 C 0.77067(14) 0.3292(3) 0.06705(9) 0.0492(5) Uani 1 1 d . . . . .
H39 H 0.719880 0.338018 0.070924 0.059 Uiso 1 1 calc R U . . .
C40 C 0.78167(15) 0.2883(3) 0.01857(9) 0.0541(6) Uani 1 1 d . . . . .
H40 H 0.738604 0.271144 -0.011174 0.065 Uiso 1 1 calc R U . . .
C41 C 0.85583(16) 0.2728(3) 0.01375(8) 0.0526(6) Uani 1 1 d . . . . .
H41 H 0.862961 0.244119 -0.019607 0.063 Uiso 1 1 calc R U . . .
C42 C 0.92048(14) 0.2977(2) 0.05634(8) 0.0431(5) Uani 1 1 d . . . . .
C43 C 1.00279(15) 0.2655(3) 0.05465(9) 0.0521(6) Uani 1 1 d . . . . .
C44 C 1.05569(13) 0.3792(3) 0.08658(9) 0.0481(5) Uani 1 1 d . . . . .
C45 C 1.11950(15) 0.4347(3) 0.07324(11) 0.0617(7) Uani 1 1 d . . . . .
H45 H 1.129197 0.407373 0.040491 0.074 Uiso 1 1 calc R U . . .
C46 C 1.16898(15) 0.5279(4) 0.10598(12) 0.0680(8) Uani 1 1 d . . . . .
H46 H 1.212421 0.563218 0.095886 0.082 Uiso 1 1 calc R U . . .
C47 C 1.15566(15) 0.5705(4) 0.15379(12) 0.0672(7) Uani 1 1 d . . . . .
H47 H 1.190187 0.633963 0.176729 0.081 Uiso 1 1 calc R U . . .
C48 C 1.09156(14) 0.5196(3) 0.16776(10) 0.0546(6) Uani 1 1 d . . . . .
H48 H 1.081917 0.548671 0.200332 0.066 Uiso 1 1 calc R U . . .
C49 C 1.04143(12) 0.4263(2) 0.13432(8) 0.0431(5) Uani 1 1 d . . . . .
C50 C 1.0098(2) 0.2542(4) -0.00275(11) 0.0763(9) Uani 1 1 d . . . . .
H50A H 0.994701 0.344275 -0.021298 0.114 Uiso 1 1 calc R U . . .
H50B H 0.975940 0.178733 -0.021593 0.114 Uiso 1 1 calc R U . . .
H50C H 1.063348 0.232482 -0.002002 0.114 Uiso 1 1 calc R U . . .
C51 C 1.02637(19) 0.1229(3) 0.08332(12) 0.0702(8) Uani 1 1 d . . . . .
H51A H 0.992615 0.047836 0.064031 0.105 Uiso 1 1 calc R U . . .
H51B H 1.021476 0.128944 0.119885 0.105 Uiso 1 1 calc R U . . .
H51C H 1.079981 0.101492 0.084248 0.105 Uiso 1 1 calc R U . . .
C61 C 0.69884(17) 0.4155(4) 0.44605(12) 0.0689(7) Uani 1 1 d . . . . .
H61A H 0.743058 0.433677 0.431127 0.083 Uiso 0.609(15) 1 calc R U P A 1
H61B H 0.669913 0.505363 0.443973 0.083 Uiso 0.609(15) 1 calc R U P A 1
H61C H 0.668477 0.489169 0.458360 0.083 Uiso 0.391(15) 1 calc R U P A 2
H61D H 0.733491 0.461411 0.427266 0.083 Uiso 0.391(15) 1 calc R U P A 2
C62A C 0.3252(5) 0.0130(9) 0.1585(5) 0.114(4) Uani 0.504(7) 1 d D U P B 1
H62A H 0.322774 0.034539 0.120789 0.137 Uiso 0.504(7) 1 calc R U P B 1
H62B H 0.378352 0.031310 0.180628 0.137 Uiso 0.504(7) 1 calc R U P B 1
C61B C 0.3209(8) -0.0059(13) 0.1684(9) 0.198(9) Uani 0.496(7) 1 d D U P B 2
H61E H 0.369930 0.017416 0.159978 0.237 Uiso 0.496(7) 1 calc R U P B 2
H61F H 0.331170 -0.033403 0.206365 0.237 Uiso 0.496(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C61 1.748(3) . ?
Cl2 C61 1.645(4) . ?
Cl3A C62A 1.731(8) . ?
Cl4A C62A 1.779(8) . ?
Cl2A C61 1.884(6) . ?
Cl3B C61B 1.759(10) . ?
Cl4B C61B 1.763(9) . ?
N3 C2 1.371(2) . ?
N3 C4 1.310(2) . ?
N6 C5 1.305(2) . ?
N6 C7 1.377(2) . ?
N14 C11 1.440(2) . ?
N14 C15 1.417(3) . ?
N14 C27 1.416(2) . ?
N36 C33 1.433(2) . ?
N36 C37 1.414(3) . ?
N36 C49 1.410(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(2) . ?
C1 C7 1.391(2) 3_766 ?
C2 C7 1.429(2) . ?
C4 C5 1.461(2) . ?
C4 C8 1.487(2) . ?
C5 C30 1.488(2) . ?
C8 C9 1.398(3) . ?
C8 C13 1.394(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C20 1.408(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 C21 1.523(3) . ?
C21 C22 1.524(3) . ?
C21 C28 1.534(3) . ?
C21 C29 1.548(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.409(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.390(3) . ?
C30 C35 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C42 1.407(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C43 1.525(3) . ?
C43 C44 1.525(4) . ?
C43 C50 1.536(3) . ?
C43 C51 1.543(4) . ?
C44 C45 1.389(3) . ?
C44 C49 1.406(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C61B H61E 0.9900 . ?
C61B H61F 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
C4 N3 C2 117.82(15) . . ?
C5 N6 C7 117.50(15) . . ?
C15 N14 C11 118.84(15) . . ?
C27 N14 C11 116.39(15) . . ?
C27 N14 C15 120.15(15) . . ?
C37 N36 C33 120.67(16) . . ?
C49 N36 C33 118.28(17) . . ?
C49 N36 C37 119.09(16) . . ?
C2 C1 H1 120.0 . . ?
C7 C1 H1 120.0 3_766 . ?
C7 C1 C2 119.93(16) 3_766 . ?
N3 C2 C1 119.31(16) . . ?
N3 C2 C7 120.59(15) . . ?
C1 C2 C7 120.05(16) . . ?
N3 C4 C5 121.14(15) . . ?
N3 C4 C8 116.23(15) . . ?
C5 C4 C8 122.61(15) . . ?
N6 C5 C4 121.75(15) . . ?
N6 C5 C30 116.82(15) . . ?
C4 C5 C30 121.40(15) . . ?
N6 C7 C1 119.36(16) . 3_766 ?
N6 C7 C2 120.55(15) . . ?
C1 C7 C2 120.01(16) 3_766 . ?
C9 C8 C4 119.35(15) . . ?
C13 C8 C4 121.92(16) . . ?
C13 C8 C9 118.67(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.64(16) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.98(17) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 N14 121.30(16) . . ?
C12 C11 N14 118.95(16) . . ?
C12 C11 C10 119.67(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.40(17) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.56(17) . . ?
C12 C13 H13 119.7 . . ?
C16 C15 N14 120.88(17) . . ?
C16 C15 C20 119.83(18) . . ?
C20 C15 N14 119.27(17) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C21 119.46(18) . . ?
C19 C20 C15 117.4(2) . . ?
C19 C20 C21 122.78(19) . . ?
C20 C21 C22 109.77(16) . . ?
C20 C21 C28 111.93(19) . . ?
C20 C21 C29 107.08(19) . . ?
C22 C21 C28 112.2(2) . . ?
C22 C21 C29 106.69(18) . . ?
C28 C21 C29 108.92(19) . . ?
C23 C22 C21 122.65(18) . . ?
C23 C22 C27 117.8(2) . . ?
C27 C22 C21 119.22(17) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 N14 119.54(17) . . ?
C26 C27 N14 120.77(16) . . ?
C26 C27 C22 119.68(18) . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C5 120.52(16) . . ?
C35 C30 C5 120.00(16) . . ?
C35 C30 C31 119.47(16) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.44(18) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.70(18) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 N36 121.41(18) . . ?
C32 C33 C34 120.16(17) . . ?
C34 C33 N36 118.39(18) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.97(18) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.10(17) . . ?
C34 C35 H35 120.0 . . ?
C38 C37 N36 122.34(17) . . ?
C38 C37 C42 119.96(19) . . ?
C42 C37 N36 117.70(18) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.51(19) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C43 118.28(19) . . ?
C41 C42 C37 117.9(2) . . ?
C41 C42 C43 123.58(19) . . ?
C42 C43 C44 108.21(18) . . ?
C42 C43 C50 112.2(2) . . ?
C42 C43 C51 107.7(2) . . ?
C44 C43 C50 112.0(2) . . ?
C44 C43 C51 107.6(2) . . ?
C50 C43 C51 109.0(2) . . ?
C45 C44 C43 124.5(2) . . ?
C45 C44 C49 117.5(2) . . ?
C49 C44 C43 117.9(2) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 121.9(2) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 N36 118.3(2) . . ?
C48 C49 N36 120.92(19) . . ?
C48 C49 C44 120.8(2) . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cl1 C61 Cl2A 102.9(3) . . ?
Cl1 C61 H61A 108.0 . . ?
Cl1 C61 H61B 108.0 . . ?
Cl1 C61 H61C 111.2 . . ?
Cl1 C61 H61D 111.2 . . ?
Cl2 C61 Cl1 117.3(2) . . ?
Cl2 C61 H61A 108.0 . . ?
Cl2 C61 H61B 108.0 . . ?
Cl2A C61 H61C 111.2 . . ?
Cl2A C61 H61D 111.2 . . ?
H61A C61 H61B 107.2 . . ?
H61C C61 H61D 109.1 . . ?
Cl3A C62A Cl4A 106.9(6) . . ?
Cl3A C62A H62A 110.3 . . ?
Cl3A C62A H62B 110.3 . . ?
Cl4A C62A H62A 110.3 . . ?
Cl4A C62A H62B 110.3 . . ?
H62A C62A H62B 108.6 . . ?
Cl3B C61B Cl4B 97.5(6) . . ?
Cl3B C61B H61E 112.3 . . ?
Cl3B C61B H61F 112.3 . . ?
Cl4B C61B H61E 112.3 . . ?
Cl4B C61B H61F 112.3 . . ?
H61E C61B H61F 109.9 . . ?

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
N3 C2 C7 N6 6.8(3) . . . . ?
N3 C2 C7 C1 -176.45(17) . . . 3_766 ?
N3 C4 C5 N6 8.6(3) . . . . ?
N3 C4 C5 C30 -169.11(17) . . . . ?
N3 C4 C8 C9 36.6(2) . . . . ?
N3 C4 C8 C13 -140.61(18) . . . . ?
N6 C5 C30 C31 -128.43(19) . . . . ?
N6 C5 C30 C35 50.5(2) . . . . ?
N14 C11 C12 C13 174.58(17) . . . . ?
N14 C15 C16 C17 177.8(2) . . . . ?
N14 C15 C20 C19 -175.8(2) . . . . ?
N14 C15 C20 C21 10.5(3) . . . . ?
N36 C33 C34 C35 -179.60(17) . . . . ?
N36 C37 C38 C39 177.1(2) . . . . ?
N36 C37 C42 C41 -176.1(2) . . . . ?
N36 C37 C42 C43 8.9(3) . . . . ?
C1 C2 C7 N6 -175.82(17) . . . . ?
C1 C2 C7 C1 1.0(3) . . . 3_766 ?
C2 N3 C4 C5 -4.3(3) . . . . ?
C2 N3 C4 C8 174.20(15) . . . . ?
C4 N3 C2 C1 179.61(17) . . . . ?
C4 N3 C2 C7 -3.0(3) . . . . ?
C4 C5 C30 C31 49.4(2) . . . . ?
C4 C5 C30 C35 -131.62(18) . . . . ?
C4 C8 C9 C10 -179.61(16) . . . . ?
C4 C8 C13 C12 177.26(17) . . . . ?
C5 N6 C7 C1 -179.42(17) . . . 3_766 ?
C5 N6 C7 C2 -2.6(3) . . . . ?
C5 C4 C8 C9 -144.89(18) . . . . ?
C5 C4 C8 C13 37.9(3) . . . . ?
C5 C30 C31 C32 -178.69(17) . . . . ?
C5 C30 C35 C34 177.52(16) . . . . ?
C7 N6 C5 C4 -4.7(2) . . . . ?
C7 N6 C5 C30 173.15(16) . . . . ?
C7 C1 C2 N3 176.48(17) 3_766 . . . ?
C7 C1 C2 C7 -1.0(3) 3_766 . . . ?
C8 C4 C5 N6 -169.76(16) . . . . ?
C8 C4 C5 C30 12.5(3) . . . . ?
C8 C9 C10 C11 2.3(3) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C10 C11 N14 -176.78(16) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 -2.2(3) . . . . ?
C11 N14 C15 C16 -8.7(3) . . . . ?
C11 N14 C15 C20 173.10(17) . . . . ?
C11 N14 C27 C22 -174.35(16) . . . . ?
C11 N14 C27 C26 5.6(3) . . . . ?
C11 C12 C13 C8 2.3(3) . . . . ?
C13 C8 C9 C10 -2.3(3) . . . . ?
C15 N14 C11 C10 -59.9(2) . . . . ?
C15 N14 C11 C12 123.29(19) . . . . ?
C15 N14 C27 C22 -18.7(3) . . . . ?
C15 N14 C27 C26 161.21(18) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C15 C20 C21 C22 -34.7(3) . . . . ?
C15 C20 C21 C28 -160.0(2) . . . . ?
C15 C20 C21 C29 80.7(2) . . . . ?
C16 C15 C20 C19 6.0(3) . . . . ?
C16 C15 C20 C21 -167.66(19) . . . . ?
C16 C17 C18 C19 3.3(4) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C19 C20 C15 -3.4(4) . . . . ?
C18 C19 C20 C21 170.0(3) . . . . ?
C19 C20 C21 C22 152.0(2) . . . . ?
C19 C20 C21 C28 26.7(3) . . . . ?
C19 C20 C21 C29 -92.6(3) . . . . ?
C20 C15 C16 C17 -4.1(3) . . . . ?
C20 C21 C22 C23 -152.34(19) . . . . ?
C20 C21 C22 C27 34.0(2) . . . . ?
C21 C22 C23 C24 -171.6(2) . . . . ?
C21 C22 C27 N14 -9.2(3) . . . . ?
C21 C22 C27 C26 170.81(18) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C22 C27 N14 176.79(18) . . . . ?
C23 C22 C27 C26 -3.1(3) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 N14 -178.13(19) . . . . ?
C25 C26 C27 C22 1.8(3) . . . . ?
C27 N14 C11 C10 96.0(2) . . . . ?
C27 N14 C11 C12 -80.8(2) . . . . ?
C27 N14 C15 C16 -163.75(18) . . . . ?
C27 N14 C15 C20 18.1(3) . . . . ?
C27 C22 C23 C24 2.1(3) . . . . ?
C28 C21 C22 C23 -27.2(3) . . . . ?
C28 C21 C22 C27 159.11(19) . . . . ?
C29 C21 C22 C23 92.0(2) . . . . ?
C29 C21 C22 C27 -81.7(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C30 C35 C34 -3.5(3) . . . . ?
C31 C32 C33 N36 178.51(18) . . . . ?
C31 C32 C33 C34 -3.7(3) . . . . ?
C32 C33 C34 C35 2.5(3) . . . . ?
C33 N36 C37 C38 12.7(3) . . . . ?
C33 N36 C37 C42 -167.67(19) . . . . ?
C33 N36 C49 C44 166.37(19) . . . . ?
C33 N36 C49 C48 -14.8(3) . . . . ?
C33 C34 C35 C30 1.1(3) . . . . ?
C35 C30 C31 C32 2.3(3) . . . . ?
C37 N36 C33 C32 -71.3(3) . . . . ?
C37 N36 C33 C34 110.8(2) . . . . ?
C37 N36 C49 C44 -29.5(3) . . . . ?
C37 N36 C49 C48 149.4(2) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C37 C42 C43 C44 -40.7(3) . . . . ?
C37 C42 C43 C50 -164.8(2) . . . . ?
C37 C42 C43 C51 75.3(3) . . . . ?
C38 C37 C42 C41 3.5(3) . . . . ?
C38 C37 C42 C43 -171.5(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C40 C41 C42 C37 -2.1(4) . . . . ?
C40 C41 C42 C43 172.6(2) . . . . ?
C41 C42 C43 C44 144.5(2) . . . . ?
C41 C42 C43 C50 20.4(4) . . . . ?
C41 C42 C43 C51 -99.4(3) . . . . ?
C42 C37 C38 C39 -2.5(3) . . . . ?
C42 C43 C44 C45 -143.6(2) . . . . ?
C42 C43 C44 C49 39.8(3) . . . . ?
C43 C44 C45 C46 -174.1(2) . . . . ?
C43 C44 C49 N36 -7.2(3) . . . . ?
C43 C44 C49 C48 173.9(2) . . . . ?
C44 C45 C46 C47 -0.6(4) . . . . ?
C45 C44 C49 N36 176.0(2) . . . . ?
C45 C44 C49 C48 -2.9(3) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C47 C48 C49 N36 -177.3(2) . . . . ?
C47 C48 C49 C44 1.6(4) . . . . ?
C49 N36 C33 C32 92.6(2) . . . . ?
C49 N36 C33 C34 -85.3(2) . . . . ?
C49 N36 C37 C38 -151.1(2) . . . . ?
C49 N36 C37 C42 28.5(3) . . . . ?
C49 C44 C45 C46 2.4(4) . . . . ?
C50 C43 C44 C45 -19.4(3) . . . . ?
C50 C43 C44 C49 164.0(2) . . . . ?
C51 C43 C44 C45 100.3(3) . . . . ?
C51 C43 C44 C49 -76.3(3) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_4PXZ-TPPQ
_database_code_depnum_ccdc_archive 'CCDC 2406569'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2024-11-29 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H49.91 Cl0.09 N8 O4'
_chemical_formula_sum            'C82 H49.91 Cl0.09 N8 O4'
_chemical_formula_weight         1214.48
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_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                   13.82288(19)
_cell_length_b                   16.2734(3)
_cell_length_c                   31.2646(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.6059(18)
_cell_angle_gamma                90
_cell_volume                     7018.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14416
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.9280
_cell_measurement_theta_min      2.9020
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2526
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            70675
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.884
_diffrn_reflns_theta_min         2.832
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.991
_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    -89.00  89.00   0.50   20.00    --    0.00  18.00 -90.00  356
  2  ω    -89.00  89.00   0.50   20.00    --    0.00   0.00  30.00  356
  3  ω   -186.00  -8.00   0.50   85.00    --  -97.10  46.00-120.00  356
  4  ω   -186.00  -8.00   0.50   85.00    --  -97.10   9.00  30.00  356
  5  ω   -186.00  -8.00   0.50   85.00    --  -97.10  37.00-120.00  356
  6  ω   -186.00  -8.00   0.50   85.00    --  -97.10   9.00  30.00  356
  7  ω   -186.00  -8.00   0.50   85.00    --  -97.10   0.00-180.00  356
  8  ω   -186.00 -69.00   0.50   85.00    --  -97.10   0.00  30.00  234
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7272
_reflns_number_total             14021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.94a (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         14021
_refine_ls_number_restraints     670
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.040
_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)+(0.1430P)²+3.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2988
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N41-C42 = N41A-C42A = N41A-C54A = N41-C54
 1.41 with sigma of 0.02
 Cl1A-C85
 1.74 with sigma of 0.02
 O48A-C47A = O48-C47 = O48-C49 = O48A-C49A = C39-C38 = C39A-C38A = C39-C40 =
 C40A-C39A = C40-C35 = C40A-C35 = C38-C37 = C38A-C37 = C42A-C43A = C43-C42 =
 C44-C43 = C44A-C43A = C44A-C45A = C45-C44 = C46A-C45A = C45-C46 = C47A-C46A =
 C46-C47 = C42A-C47A = C47-C42 = C49A-C54A = C49-C54 = C53-C54 = C53A-C54A =
 C53A-C52A = C52-C53 = C51A-C52A = C52-C51 = C51-C50 = C50A-C51A = C49A-C50A =
 C50-C49
 1.39 with sigma of 0.02
 N41A-C38A = N41-C38
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim C85: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O48 \\sim O48A \\sim N41 \\sim N41A \\sim C38 \\sim C39 \\sim C40 \\sim C42
\\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C49 \\sim C50 \\sim C51
\\sim C52 \\sim C53 \\sim C54 \\sim C38A \\sim C39A \\sim C40A \\sim C42A \\sim
C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C35, C39A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O48A)=Sof(N41A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=1-FVAR(1)
 Sof(O48)=Sof(N41)=Sof(H37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=FVAR(1)
 Sof(Cl1A)=1-FVAR(2)
 Sof(H85)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37),
  C37(H37A), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
 C50(H50), C51(H51), C52(H52), C53(H53), C39A(H39A), C40A(H40A), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46A), C50A(H50A), C51A(H51A), C52A(H52A),
 C53A(H53A), C56(H56), C57(H57), C59(H59), C60(H60), C63(H63), C64(H64),
 C65(H65), C66(H66), C70(H70), C71(H71), C72(H72), C73(H73), C76(H76), C77(H77),
  C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C90(H90),
 C91(H91), C92(H92), C93(H93)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1A Cl -0.1259(7) 0.6387(5) 0.4788(4) 0.066(4) Uani 0.094(4) 1 d D U P A 2
O28 O 0.78838(19) -0.46447(15) 0.17117(10) 0.0815(9) Uani 1 1 d . . . . .
O68 O 0.20951(18) 0.86444(14) 0.32271(10) 0.0746(8) Uani 1 1 d . . . . .
O88 O -0.1856(2) 0.3336(3) 0.45275(13) 0.1197(14) Uani 1 1 d . . . . .
O48 O 1.1787(7) 0.0547(8) 0.0481(4) 0.087(3) Uani 0.617(16) 1 d D U P B 1
O48A O 1.1671(12) 0.0158(12) 0.0409(6) 0.092(4) Uani 0.383(16) 1 d D U P B 2
N3 N 0.57529(19) 0.04358(15) 0.23908(11) 0.0606(8) Uani 1 1 d . . . . .
N6 N 0.66326(18) 0.18366(15) 0.20416(11) 0.0599(8) Uani 1 1 d . . . . .
N10 N 0.43027(19) 0.35596(15) 0.26614(11) 0.0609(8) Uani 1 1 d . . . . .
N13 N 0.34351(18) 0.21633(16) 0.30208(10) 0.0600(8) Uani 1 1 d . . . . .
N21 N 0.75004(19) -0.29645(16) 0.18411(11) 0.0656(9) Uani 1 1 d . . . . .
N61 N 0.24481(19) 0.69649(16) 0.31109(11) 0.0641(9) Uani 1 1 d . . . . .
N81 N -0.0130(3) 0.3167(3) 0.41146(15) 0.1025(14) Uani 1 1 d . . . . .
N41 N 1.0111(11) 0.0843(8) 0.0899(6) 0.072(3) Uani 0.617(16) 1 d D U P B 1
N41A N 1.0026(19) 0.0564(13) 0.0874(10) 0.078(5) Uani 0.383(16) 1 d D U P B 2
C1 C 0.4605(2) 0.1304(2) 0.27111(13) 0.0626(10) Uani 1 1 d . . . . .
H1 H 0.431600 0.083483 0.283073 0.075 Uiso 1 1 calc R U . . .
C2 C 0.5405(2) 0.12162(18) 0.24665(13) 0.0558(9) Uani 1 1 d . . . . .
C4 C 0.6484(2) 0.03728(19) 0.21509(13) 0.0563(9) Uani 1 1 d . . . . .
C5 C 0.6948(2) 0.10870(18) 0.19747(12) 0.0550(9) Uani 1 1 d . . . . .
C7 C 0.5841(2) 0.19216(18) 0.22853(13) 0.0557(9) Uani 1 1 d . . . . .
C8 C 0.5471(2) 0.26958(19) 0.23570(13) 0.0609(10) Uani 1 1 d . . . . .
H8 H 0.577210 0.316624 0.224403 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4663(2) 0.27871(18) 0.25933(13) 0.0572(10) Uani 1 1 d . . . . .
C11 C 0.3546(2) 0.36262(19) 0.28900(13) 0.0553(9) Uani 1 1 d . . . . .
C12 C 0.3105(2) 0.29081(19) 0.30789(13) 0.0577(10) Uani 1 1 d . . . . .
C14 C 0.4232(2) 0.20820(19) 0.27793(13) 0.0568(9) Uani 1 1 d . . . . .
C15 C 0.6802(2) -0.04798(19) 0.20571(13) 0.0559(9) Uani 1 1 d . . . . .
C16 C 0.6892(2) -0.10367(19) 0.23978(13) 0.0581(10) Uani 1 1 d . . . . .
H16 H 0.677554 -0.085963 0.267949 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7151(2) -0.18466(19) 0.23264(13) 0.0573(9) Uani 1 1 d . . . . .
H17 H 0.723673 -0.221786 0.256024 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7283(2) -0.21121(19) 0.19135(14) 0.0593(10) Uani 1 1 d . . . . .
C19 C 0.7176(2) -0.1574(2) 0.15740(14) 0.0624(10) Uani 1 1 d . . . . .
H19 H 0.725588 -0.176102 0.129067 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6948(2) -0.0749(2) 0.16474(13) 0.0590(10) Uani 1 1 d . . . . .
H20 H 0.689367 -0.037369 0.141436 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6789(2) -0.3566(2) 0.19128(13) 0.0612(10) Uani 1 1 d . . . . .
C23 C 0.5865(2) -0.3374(2) 0.20339(13) 0.0624(10) Uani 1 1 d . . . . .
H23 H 0.569084 -0.281524 0.207224 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5199(3) -0.3984(2) 0.20990(14) 0.0691(11) Uani 1 1 d . . . . .
H24 H 0.457662 -0.383889 0.218776 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5418(3) -0.4802(2) 0.20378(14) 0.0705(11) Uani 1 1 d . . . . .
H25 H 0.495585 -0.521860 0.208624 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6328(3) -0.5002(2) 0.19039(14) 0.0732(11) Uani 1 1 d . . . . .
H26 H 0.649058 -0.556007 0.185455 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6992(3) -0.4394(2) 0.18432(14) 0.0664(11) Uani 1 1 d . . . . .
C29 C 0.8453(3) -0.4041(3) 0.15404(14) 0.0740(12) Uani 1 1 d . . . . .
C30 C 0.9221(3) -0.4316(3) 0.13171(16) 0.0915(15) Uani 1 1 d . . . . .
H30 H 0.931411 -0.488788 0.127385 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9855(3) -0.3749(3) 0.11563(17) 0.0992(16) Uani 1 1 d . . . . .
H31 H 1.037567 -0.393025 0.099569 0.119 Uiso 1 1 calc R U . . .
C32 C 0.9729(3) -0.2927(3) 0.12295(15) 0.0845(13) Uani 1 1 d . . . . .
H32 H 1.017744 -0.254020 0.112873 0.101 Uiso 1 1 calc R U . . .
C33 C 0.8951(3) -0.2657(3) 0.14498(14) 0.0747(12) Uani 1 1 d . . . . .
H33 H 0.886670 -0.208477 0.149370 0.090 Uiso 1 1 calc R U . . .
C34 C 0.8296(2) -0.3203(2) 0.16072(14) 0.0673(11) Uani 1 1 d . . . . .
C35 C 0.7789(2) 0.1016(2) 0.17013(13) 0.0595(10) Uani 1 1 d D . . . .
C36 C 0.8613(2) 0.0572(2) 0.18333(13) 0.0572(9) Uani 1 1 d . . . . .
H36 H 0.865541 0.031519 0.210675 0.069 Uiso 1 1 calc R U . . .
C37 C 0.9372(2) 0.0503(2) 0.15669(14) 0.0648(11) Uani 1 1 d D . . . .
H37 H 0.990845 0.015811 0.164488 0.078 Uiso 0.617(16) 1 calc R U P B 1
H37A H 0.998206 0.030178 0.167772 0.078 Uiso 0.383(16) 1 calc R U P B 2
C38 C 0.9345(12) 0.0944(10) 0.1182(4) 0.065(4) Uani 0.617(16) 1 d D U P B 1
C39 C 0.8556(10) 0.1402(9) 0.1051(7) 0.076(4) Uani 0.617(16) 1 d D U P B 1
H39 H 0.852525 0.167566 0.078198 0.091 Uiso 0.617(16) 1 calc R U P B 1
C40 C 0.7809(13) 0.1455(16) 0.1317(5) 0.076(5) Uani 0.617(16) 1 d D U P B 1
H40 H 0.728014 0.180712 0.123658 0.091 Uiso 0.617(16) 1 calc R U P B 1
C42 C 1.0209(11) 0.0084(9) 0.0684(6) 0.071(3) Uani 0.617(16) 1 d D U P B 1
C43 C 0.9509(14) -0.0536(9) 0.0660(6) 0.078(3) Uani 0.617(16) 1 d D U P B 1
H43 H 0.890177 -0.044880 0.077914 0.093 Uiso 0.617(16) 1 calc R U P B 1
C44 C 0.9693(13) -0.1265(10) 0.0466(7) 0.110(5) Uani 0.617(16) 1 d D U P B 1
H44 H 0.922319 -0.169078 0.046566 0.131 Uiso 0.617(16) 1 calc R U P B 1
C45 C 1.0557(13) -0.1398(9) 0.0268(6) 0.108(5) Uani 0.617(16) 1 d D U P B 1
H45 H 1.068778 -0.191159 0.013824 0.130 Uiso 0.617(16) 1 calc R U P B 1
C46 C 1.1205(11) -0.0770(9) 0.0266(5) 0.097(4) Uani 0.617(16) 1 d D U P B 1
H46 H 1.177429 -0.083258 0.011353 0.116 Uiso 0.617(16) 1 calc R U P B 1
C47 C 1.1059(10) -0.0049(9) 0.0478(5) 0.078(3) Uani 0.617(16) 1 d D U P B 1
C49 C 1.1531(8) 0.1342(8) 0.0584(5) 0.080(3) Uani 0.617(16) 1 d D U P B 1
C50 C 1.2159(11) 0.1960(9) 0.0486(5) 0.098(4) Uani 0.617(16) 1 d D U P B 1
H50 H 1.271946 0.184025 0.033675 0.118 Uiso 0.617(16) 1 calc R U P B 1
C51 C 1.1968(9) 0.2753(9) 0.0608(4) 0.100(4) Uani 0.617(16) 1 d D U P B 1
H51 H 1.240341 0.318120 0.054440 0.120 Uiso 0.617(16) 1 calc R U P B 1
C52 C 1.1151(10) 0.2936(9) 0.0823(4) 0.098(4) Uani 0.617(16) 1 d D U P B 1
H52 H 1.101275 0.348812 0.089569 0.118 Uiso 0.617(16) 1 calc R U P B 1
C53 C 1.0535(11) 0.2308(8) 0.0930(6) 0.085(3) Uani 0.617(16) 1 d D U P B 1
H53 H 0.998988 0.242911 0.108989 0.102 Uiso 0.617(16) 1 calc R U P B 1
C54 C 1.0706(9) 0.1509(8) 0.0808(5) 0.069(3) Uani 0.617(16) 1 d D U P B 1
C38A C 0.9245(17) 0.0728(15) 0.1137(6) 0.062(5) Uani 0.383(16) 1 d D U P B 2
C39A C 0.8418(16) 0.1165(14) 0.1026(10) 0.066(5) Uani 0.383(16) 1 d D U P B 2
H39A H 0.835520 0.137567 0.074173 0.079 Uiso 0.383(16) 1 calc R U P B 2
C40A C 0.767(2) 0.133(3) 0.1284(8) 0.069(6) Uani 0.383(16) 1 d D U P B 2
H40A H 0.711007 0.163601 0.118588 0.083 Uiso 0.383(16) 1 calc R U P B 2
C42A C 1.0097(19) -0.0204(14) 0.0663(10) 0.077(5) Uani 0.383(16) 1 d D U P B 2
C43A C 0.937(2) -0.0782(15) 0.0684(12) 0.093(7) Uani 0.383(16) 1 d D U P B 2
H43A H 0.885649 -0.070104 0.086785 0.111 Uiso 0.383(16) 1 calc R U P B 2
C44A C 0.9399(15) -0.1466(16) 0.0438(9) 0.082(5) Uani 0.383(16) 1 d D U P B 2
H44A H 0.886041 -0.182944 0.042123 0.098 Uiso 0.383(16) 1 calc R U P B 2
C45A C 1.0201(14) -0.1643(15) 0.0209(9) 0.094(5) Uani 0.383(16) 1 d D U P B 2
H45A H 1.021710 -0.213494 0.004595 0.112 Uiso 0.383(16) 1 calc R U P B 2
C46A C 1.0972(15) -0.1111(13) 0.0219(8) 0.088(5) Uani 0.383(16) 1 d D U P B 2
H46A H 1.154312 -0.124480 0.008038 0.106 Uiso 0.383(16) 1 calc R U P B 2
C47A C 1.0897(15) -0.0378(13) 0.0433(9) 0.077(5) Uani 0.383(16) 1 d D U P B 2
C49A C 1.1549(15) 0.0942(14) 0.0569(8) 0.080(5) Uani 0.383(16) 1 d D U P B 2
C50A C 1.2256(16) 0.1509(14) 0.0495(8) 0.099(6) Uani 0.383(16) 1 d D U P B 2
H50A H 1.279438 0.135909 0.033713 0.118 Uiso 0.383(16) 1 calc R U P B 2
C51A C 1.2179(17) 0.2303(16) 0.0652(8) 0.101(6) Uani 0.383(16) 1 d D U P B 2
H51A H 1.267408 0.268728 0.059805 0.121 Uiso 0.383(16) 1 calc R U P B 2
C52A C 1.1419(14) 0.2557(13) 0.0881(7) 0.096(5) Uani 0.383(16) 1 d D U P B 2
H52A H 1.138600 0.309501 0.099702 0.115 Uiso 0.383(16) 1 calc R U P B 2
C53A C 1.0697(17) 0.1969(13) 0.0934(10) 0.087(6) Uani 0.383(16) 1 d D U P B 2
H53A H 1.015086 0.212799 0.108412 0.105 Uiso 0.383(16) 1 calc R U P B 2
C54A C 1.0724(17) 0.1167(12) 0.0780(10) 0.076(5) Uani 0.383(16) 1 d D U P B 2
C55 C 0.3194(2) 0.44801(19) 0.29571(13) 0.0546(9) Uani 1 1 d . . . . .
C56 C 0.3095(2) 0.50020(19) 0.26064(13) 0.0594(10) Uani 1 1 d . . . . .
H56 H 0.322320 0.480351 0.232991 0.071 Uiso 1 1 calc R U . . .
C57 C 0.2810(2) 0.58117(19) 0.26565(13) 0.0587(10) Uani 1 1 d . . . . .
H57 H 0.271261 0.615964 0.241358 0.070 Uiso 1 1 calc R U . . .
C58 C 0.2668(2) 0.61081(19) 0.30600(14) 0.0572(10) Uani 1 1 d . . . . .
C59 C 0.2763(2) 0.5595(2) 0.34125(13) 0.0600(10) Uani 1 1 d . . . . .
H59 H 0.265580 0.580271 0.368957 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3013(2) 0.4779(2) 0.33616(13) 0.0588(10) Uani 1 1 d . . . . .
H60 H 0.306146 0.442266 0.360276 0.071 Uiso 1 1 calc R U . . .
C62 C 0.3188(2) 0.75420(19) 0.30572(13) 0.0586(10) Uani 1 1 d . . . . .
C63 C 0.4126(2) 0.7328(2) 0.29608(13) 0.0630(10) Uani 1 1 d . . . . .
H63 H 0.428680 0.676589 0.292515 0.076 Uiso 1 1 calc R U . . .
C64 C 0.4824(3) 0.7923(2) 0.29163(13) 0.0662(11) Uani 1 1 d . . . . .
H64 H 0.545857 0.776232 0.285084 0.079 Uiso 1 1 calc R U . . .
C65 C 0.4619(3) 0.8747(2) 0.29651(14) 0.0725(12) Uani 1 1 d . . . . .
H65 H 0.509725 0.915307 0.292301 0.087 Uiso 1 1 calc R U . . .
C66 C 0.3703(3) 0.8966(2) 0.30767(14) 0.0721(12) Uani 1 1 d . . . . .
H66 H 0.355513 0.952802 0.312399 0.087 Uiso 1 1 calc R U . . .
C67 C 0.3002(2) 0.8374(2) 0.31196(13) 0.0634(10) Uani 1 1 d . . . . .
C69 C 0.1484(3) 0.8059(2) 0.33877(14) 0.0672(11) Uani 1 1 d . . . . .
C70 C 0.0704(3) 0.8353(3) 0.35940(16) 0.0834(14) Uani 1 1 d . . . . .
H70 H 0.062314 0.892756 0.363313 0.100 Uiso 1 1 calc R U . . .
C71 C 0.0034(3) 0.7801(3) 0.37448(16) 0.0874(14) Uani 1 1 d . . . . .
H71 H -0.050414 0.799627 0.389032 0.105 Uiso 1 1 calc R U . . .
C72 C 0.0155(3) 0.6979(3) 0.36819(15) 0.0826(13) Uani 1 1 d . . . . .
H72 H -0.030411 0.660237 0.378261 0.099 Uiso 1 1 calc R U . . .
C73 C 0.0946(2) 0.6683(2) 0.34712(14) 0.0718(12) Uani 1 1 d . . . . .
H73 H 0.101466 0.610949 0.342647 0.086 Uiso 1 1 calc R U . . .
C74 C 0.1634(2) 0.7222(2) 0.33265(13) 0.0611(10) Uani 1 1 d . . . . .
C75 C 0.2248(2) 0.2978(2) 0.33429(14) 0.0627(10) Uani 1 1 d . . . . .
C76 C 0.1388(2) 0.3337(2) 0.31814(13) 0.0596(10) Uani 1 1 d . . . . .
H76 H 0.133862 0.354783 0.289744 0.071 Uiso 1 1 calc R U . . .
C77 C 0.0602(2) 0.3388(2) 0.34359(15) 0.0695(11) Uani 1 1 d . . . . .
H77 H 0.000996 0.362681 0.332631 0.083 Uiso 1 1 calc R U . . .
C78 C 0.0688(3) 0.3088(3) 0.38496(17) 0.0859(14) Uani 1 1 d . . . . .
C79 C 0.1539(3) 0.2740(4) 0.40119(19) 0.1076(18) Uani 1 1 d . . . . .
H79 H 0.159444 0.254281 0.429828 0.129 Uiso 1 1 calc R U . . .
C80 C 0.2309(3) 0.2681(3) 0.37565(17) 0.0957(16) Uani 1 1 d . . . . .
H80 H 0.289334 0.243018 0.386686 0.115 Uiso 1 1 calc R U . . .
C82 C -0.0371(3) 0.3923(3) 0.42843(17) 0.0908(15) Uani 1 1 d . . . . .
C83 C 0.0192(3) 0.4608(3) 0.42568(16) 0.0933(15) Uani 1 1 d . . . . .
H83 H 0.078758 0.456341 0.412278 0.112 Uiso 1 1 calc R U . . .
C84 C -0.0070(4) 0.5373(4) 0.44171(17) 0.1098(18) Uani 1 1 d . . . . .
H84 H 0.033629 0.583991 0.439610 0.132 Uiso 1 1 calc R U . . .
C85 C -0.0957(4) 0.5422(4) 0.46105(17) 0.115(2) Uani 1 1 d D U . . .
H85 H -0.116166 0.593105 0.472301 0.138 Uiso 0.906(4) 1 calc R U P A 1
C86 C -0.1541(4) 0.4725(5) 0.46381(19) 0.115(2) Uani 1 1 d . . . . .
H86 H -0.214690 0.476126 0.476467 0.138 Uiso 1 1 calc R U . . .
C87 C -0.1240(3) 0.4005(4) 0.44846(17) 0.1014(17) Uani 1 1 d . . . . .
C89 C -0.1527(4) 0.2573(4) 0.44250(18) 0.1099(19) Uani 1 1 d . . . . .
C90 C -0.2102(4) 0.1909(6) 0.4511(2) 0.135(3) Uani 1 1 d . . . . .
H90 H -0.267225 0.199410 0.465928 0.162 Uiso 1 1 calc R U . . .
C91 C -0.1873(5) 0.1129(6) 0.4387(2) 0.141(3) Uani 1 1 d . . . . .
H91 H -0.227929 0.067610 0.444428 0.169 Uiso 1 1 calc R U . . .
C92 C -0.1044(4) 0.1022(4) 0.4178(2) 0.124(2) Uani 1 1 d . . . . .
H92 H -0.086374 0.048404 0.409626 0.149 Uiso 1 1 calc R U . . .
C93 C -0.0456(4) 0.1683(4) 0.4083(2) 0.1140(19) Uani 1 1 d . . . . .
H93 H 0.010475 0.159357 0.392780 0.137 Uiso 1 1 calc R U . . .
C94 C -0.0681(3) 0.2460(4) 0.42107(18) 0.0999(17) 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
Cl1A C85 1.726(9) . ?
O28 C27 1.385(4) . ?
O28 C29 1.387(5) . ?
O68 C67 1.389(4) . ?
O68 C69 1.388(4) . ?
O88 C87 1.393(7) . ?
O88 C89 1.368(7) . ?
O48 C47 1.397(12) . ?
O48 C49 1.385(11) . ?
O48A C47A 1.386(14) . ?
O48A C49A 1.385(16) . ?
N3 C2 1.383(4) . ?
N3 C4 1.300(4) . ?
N6 C5 1.317(4) . ?
N6 C7 1.378(4) . ?
N10 C9 1.373(4) . ?
N10 C11 1.308(4) . ?
N13 C12 1.312(4) . ?
N13 C14 1.381(4) . ?
N21 C18 1.440(4) . ?
N21 C22 1.415(4) . ?
N21 C34 1.412(4) . ?
N61 C58 1.438(4) . ?
N61 C62 1.406(4) . ?
N61 C74 1.411(4) . ?
N81 C78 1.448(5) . ?
N81 C82 1.389(6) . ?
N81 C94 1.422(6) . ?
N41 C38 1.433(12) . ?
N41 C42 1.415(12) . ?
N41 C54 1.401(11) . ?
N41A C38A 1.422(17) . ?
N41A C42A 1.420(16) . ?
N41A C54A 1.420(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C1 C14 1.388(4) . ?
C2 C7 1.430(4) . ?
C4 C5 1.452(4) . ?
C4 C15 1.490(4) . ?
C5 C35 1.490(4) . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 C14 1.433(4) . ?
C11 C12 1.460(4) . ?
C11 C55 1.491(4) . ?
C12 C75 1.489(4) . ?
C15 C16 1.398(5) . ?
C15 C20 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 C19 1.377(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C27 1.396(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(5) . ?
C29 C30 1.381(5) . ?
C29 C34 1.399(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C35 C36 1.390(5) . ?
C35 C40 1.401(12) . ?
C35 C40A 1.403(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C38 1.398(12) . ?
C37 C38A 1.394(17) . ?
C38 C39 1.362(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(12) . ?
C40 H40 0.9500 . ?
C42 C43 1.397(12) . ?
C42 C47 1.392(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.364(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.360(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(12) . ?
C49 C50 1.375(12) . ?
C49 C54 1.402(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(12) . ?
C38A C39A 1.373(17) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.380(18) . ?
C40A H40A 0.9500 . ?
C42A C43A 1.381(16) . ?
C42A C47A 1.385(17) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.355(18) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.386(17) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.372(16) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.374(16) . ?
C49A C50A 1.374(16) . ?
C49A C54A 1.401(17) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.388(17) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.372(17) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.400(16) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.392(15) . ?
C55 C56 1.387(5) . ?
C55 C60 1.392(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(5) . ?
C58 C59 1.382(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C62 C63 1.393(4) . ?
C62 C67 1.395(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.380(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C69 C70 1.377(5) . ?
C69 C74 1.392(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.365(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(5) . ?
C75 C76 1.391(5) . ?
C75 C80 1.378(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(6) . ?
C78 C79 1.373(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.374(6) . ?
C80 H80 0.9500 . ?
C82 C83 1.365(7) . ?
C82 C87 1.396(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.403(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.398(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.343(8) . ?
C89 C90 1.378(8) . ?
C89 C94 1.396(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.370(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.366(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.391(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.368(8) . ?

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
C27 O28 C29 116.3(3) . . ?
C69 O68 C67 116.7(3) . . ?
C89 O88 C87 118.2(4) . . ?
C49 O48 C47 117.1(8) . . ?
C49A O48A C47A 116.6(13) . . ?
C4 N3 C2 117.5(3) . . ?
C5 N6 C7 117.6(2) . . ?
C11 N10 C9 118.1(3) . . ?
C12 N13 C14 117.5(3) . . ?
C22 N21 C18 119.2(2) . . ?
C34 N21 C18 121.5(3) . . ?
C34 N21 C22 117.6(3) . . ?
C62 N61 C58 118.3(2) . . ?
C62 N61 C74 117.8(3) . . ?
C74 N61 C58 121.4(3) . . ?
C82 N81 C78 120.8(4) . . ?
C82 N81 C94 119.4(4) . . ?
C94 N81 C78 119.8(4) . . ?
C42 N41 C38 119.3(10) . . ?
C54 N41 C38 120.2(10) . . ?
C54 N41 C42 120.3(10) . . ?
C42A N41A C38A 120.7(17) . . ?
C54A N41A C38A 122.7(17) . . ?
C54A N41A C42A 116.3(17) . . ?
C2 C1 H1 120.2 . . ?
C14 C1 H1 120.2 . . ?
C14 C1 C2 119.6(3) . . ?
N3 C2 C1 119.0(3) . . ?
N3 C2 C7 120.6(3) . . ?
C1 C2 C7 120.3(3) . . ?
N3 C4 C5 122.2(3) . . ?
N3 C4 C15 115.9(3) . . ?
C5 C4 C15 121.9(3) . . ?
N6 C5 C4 121.5(3) . . ?
N6 C5 C35 116.2(3) . . ?
C4 C5 C35 122.3(3) . . ?
N6 C7 C2 120.5(3) . . ?
N6 C7 C8 119.7(3) . . ?
C8 C7 C2 119.8(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
N10 C9 C8 119.5(3) . . ?
N10 C9 C14 120.4(3) . . ?
C8 C9 C14 120.0(3) . . ?
N10 C11 C12 121.6(3) . . ?
N10 C11 C55 115.7(3) . . ?
C12 C11 C55 122.7(3) . . ?
N13 C12 C11 121.7(3) . . ?
N13 C12 C75 116.3(3) . . ?
C11 C12 C75 122.0(3) . . ?
N13 C14 C1 119.2(3) . . ?
N13 C14 C9 120.8(3) . . ?
C1 C14 C9 120.0(3) . . ?
C16 C15 C4 117.8(3) . . ?
C20 C15 C4 122.7(3) . . ?
C20 C15 C16 119.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 N21 119.2(3) . . ?
C19 C18 N21 120.3(4) . . ?
C19 C18 C17 120.4(3) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C23 C22 N21 123.2(3) . . ?
C23 C22 C27 117.2(3) . . ?
C27 C22 N21 119.6(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
O28 C27 C22 121.5(3) . . ?
C26 C27 O28 116.3(3) . . ?
C26 C27 C22 122.1(3) . . ?
O28 C29 C34 122.4(3) . . ?
C30 C29 O28 116.0(4) . . ?
C30 C29 C34 121.5(4) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.3(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 N21 118.6(3) . . ?
C33 C34 N21 123.9(3) . . ?
C33 C34 C29 117.5(3) . . ?
C36 C35 C5 121.6(3) . . ?
C36 C35 C40 117.4(8) . . ?
C36 C35 C40A 121.0(13) . . ?
C40 C35 C5 120.8(8) . . ?
C40A C35 C5 117.0(12) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 H37A 119.8 . . ?
C36 C37 C38 119.7(7) . . ?
C36 C37 C38A 120.3(10) . . ?
C38 C37 H37 120.1 . . ?
C38A C37 H37A 119.8 . . ?
C37 C38 N41 119.5(13) . . ?
C39 C38 N41 119.0(13) . . ?
C39 C38 C37 121.2(13) . . ?
C38 C39 H39 120.9 . . ?
C38 C39 C40 118.1(17) . . ?
C40 C39 H39 120.9 . . ?
C35 C40 H40 118.5 . . ?
C39 C40 C35 123.1(15) . . ?
C39 C40 H40 118.5 . . ?
C43 C42 N41 124.6(11) . . ?
C47 C42 N41 117.7(12) . . ?
C47 C42 C43 117.7(12) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(13) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(12) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 121.1 . . ?
C46 C45 C44 117.8(12) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(12) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 O48 121.2(10) . . ?
C46 C47 O48 118.0(9) . . ?
C46 C47 C42 120.9(11) . . ?
O48 C49 C54 121.7(8) . . ?
C50 C49 O48 117.2(9) . . ?
C50 C49 C54 120.9(10) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.3(10) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(10) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(11) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(12) . . ?
C54 C53 H53 119.7 . . ?
N41 C54 C49 117.2(9) . . ?
C53 C54 N41 124.1(10) . . ?
C53 C54 C49 118.7(10) . . ?
C37 C38A N41A 117(2) . . ?
C39A C38A N41A 127(2) . . ?
C39A C38A C37 116(2) . . ?
C38A C39A H39A 116.6 . . ?
C38A C39A C40A 127(3) . . ?
C40A C39A H39A 116.6 . . ?
C35 C40A H40A 122.5 . . ?
C39A C40A C35 115(2) . . ?
C39A C40A H40A 122.5 . . ?
C43A C42A N41A 120.3(19) . . ?
C43A C42A C47A 120(2) . . ?
C47A C42A N41A 120.1(18) . . ?
C42A C43A H43A 120.5 . . ?
C44A C43A C42A 119(2) . . ?
C44A C43A H43A 120.5 . . ?
C43A C44A H44A 119.4 . . ?
C43A C44A C45A 121(2) . . ?
C45A C44A H44A 119.4 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.1(19) . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.8 . . ?
C45A C46A C47A 118.5(18) . . ?
C47A C46A H46A 120.8 . . ?
C42A C47A O48A 123.0(16) . . ?
C46A C47A O48A 116.0(14) . . ?
C46A C47A C42A 121.1(15) . . ?
O48A C49A C54A 122.1(14) . . ?
C50A C49A O48A 117.0(15) . . ?
C50A C49A C54A 120.9(16) . . ?
C49A C50A H50A 120.2 . . ?
C49A C50A C51A 120(2) . . ?
C51A C50A H50A 120.2 . . ?
C50A C51A H51A 118.5 . . ?
C52A C51A C50A 123(2) . . ?
C52A C51A H51A 118.5 . . ?
C51A C52A H52A 122.3 . . ?
C51A C52A C53A 115.5(19) . . ?
C53A C52A H52A 122.3 . . ?
C52A C53A H53A 117.8 . . ?
C54A C53A C52A 124.4(19) . . ?
C54A C53A H53A 117.8 . . ?
C49A C54A N41A 120.1(15) . . ?
C53A C54A N41A 122.9(17) . . ?
C53A C54A C49A 116.6(18) . . ?
C56 C55 C11 118.5(3) . . ?
C56 C55 C60 119.3(3) . . ?
C60 C55 C11 122.1(3) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 N61 119.0(3) . . ?
C57 C58 C59 120.5(3) . . ?
C59 C58 N61 120.5(3) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C63 C62 N61 123.6(3) . . ?
C63 C62 C67 117.1(3) . . ?
C67 C62 N61 119.3(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.4(3) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.5(3) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.8 . . ?
O68 C67 C62 121.2(3) . . ?
C66 C67 O68 116.9(3) . . ?
C66 C67 C62 121.9(3) . . ?
O68 C69 C74 121.5(3) . . ?
C70 C69 O68 116.3(3) . . ?
C70 C69 C74 122.2(3) . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(4) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.5(3) . . ?
C72 C71 H71 120.2 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(4) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 N61 119.1(3) . . ?
C73 C74 N61 123.4(3) . . ?
C73 C74 C69 117.5(3) . . ?
C76 C75 C12 121.5(4) . . ?
C80 C75 C12 119.3(3) . . ?
C80 C75 C76 119.2(3) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 119.9(4) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.4(4) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 N81 118.7(4) . . ?
C79 C78 N81 120.4(5) . . ?
C79 C78 C77 120.9(4) . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(5) . . ?
C80 C79 H79 120.3 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.1(4) . . ?
C79 C80 H80 119.4 . . ?
N81 C82 C87 119.3(5) . . ?
C83 C82 N81 123.2(4) . . ?
C83 C82 C87 117.4(5) . . ?
C82 C83 H83 118.6 . . ?
C82 C83 C84 122.9(5) . . ?
C84 C83 H83 118.6 . . ?
C83 C84 H84 121.4 . . ?
C83 C84 C85 117.3(6) . . ?
C85 C84 H84 121.4 . . ?
C84 C85 Cl1A 115.2(6) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 Cl1A 124.5(5) . . ?
C86 C85 C84 120.3(5) . . ?
C86 C85 H85 119.9 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.5(5) . . ?
C87 C86 H86 120.2 . . ?
O88 C87 C82 121.2(5) . . ?
C86 C87 O88 116.3(4) . . ?
C86 C87 C82 122.6(6) . . ?
O88 C89 C90 117.5(5) . . ?
O88 C89 C94 122.2(5) . . ?
C90 C89 C94 120.1(7) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 C89 121.7(6) . . ?
C91 C90 H90 119.2 . . ?
C90 C91 H91 121.0 . . ?
C92 C91 C90 117.9(6) . . ?
C92 C91 H91 121.0 . . ?
C91 C92 H92 119.2 . . ?
C91 C92 C93 121.6(7) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.3(5) . . ?
C94 C93 H93 119.9 . . ?
C89 C94 N81 118.1(6) . . ?
C93 C94 N81 123.4(4) . . ?
C93 C94 C89 118.4(5) . . ?

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
Cl1A C85 C86 C87 179.2(6) . . . . ?
O28 C29 C30 C31 -176.5(5) . . . . ?
O28 C29 C34 N21 -3.0(7) . . . . ?
O28 C29 C34 C33 175.1(4) . . . . ?
O68 C69 C70 C71 176.8(4) . . . . ?
O68 C69 C74 N61 2.6(6) . . . . ?
O68 C69 C74 C73 -175.4(4) . . . . ?
O88 C89 C90 C91 174.4(7) . . . . ?
O88 C89 C94 N81 2.8(9) . . . . ?
O88 C89 C94 C93 -173.5(6) . . . . ?
O48 C49 C50 C51 -175.7(13) . . . . ?
O48 C49 C54 N41 -4(2) . . . . ?
O48 C49 C54 C53 174.8(15) . . . . ?
O48A C49A C50A C51A -179(2) . . . . ?
O48A C49A C54A N41A 6(4) . . . . ?
O48A C49A C54A C53A 179(3) . . . . ?
N3 C2 C7 N6 -1.8(6) . . . . ?
N3 C2 C7 C8 178.6(4) . . . . ?
N3 C4 C5 N6 -1.6(6) . . . . ?
N3 C4 C5 C35 179.7(4) . . . . ?
N3 C4 C15 C16 -45.6(5) . . . . ?
N3 C4 C15 C20 130.2(4) . . . . ?
N6 C5 C35 C36 128.6(4) . . . . ?
N6 C5 C35 C40 -45.9(15) . . . . ?
N6 C5 C35 C40A -59(2) . . . . ?
N6 C7 C8 C9 178.5(4) . . . . ?
N10 C9 C14 N13 1.6(6) . . . . ?
N10 C9 C14 C1 -179.6(4) . . . . ?
N10 C11 C12 N13 -1.4(6) . . . . ?
N10 C11 C12 C75 179.5(4) . . . . ?
N10 C11 C55 C56 46.6(5) . . . . ?
N10 C11 C55 C60 -130.0(4) . . . . ?
N13 C12 C75 C76 -121.9(4) . . . . ?
N13 C12 C75 C80 58.1(5) . . . . ?
N21 C18 C19 C20 178.9(3) . . . . ?
N21 C22 C23 C24 179.9(4) . . . . ?
N21 C22 C27 O28 1.1(6) . . . . ?
N21 C22 C27 C26 -179.4(4) . . . . ?
N61 C58 C59 C60 -177.3(3) . . . . ?
N61 C62 C63 C64 -179.3(4) . . . . ?
N61 C62 C67 O68 -1.0(6) . . . . ?
N61 C62 C67 C66 179.2(4) . . . . ?
N81 C78 C79 C80 -179.2(5) . . . . ?
N81 C82 C83 C84 178.0(5) . . . . ?
N81 C82 C87 O88 1.8(8) . . . . ?
N81 C82 C87 C86 -176.8(5) . . . . ?
N41 C38 C39 C40 176.6(16) . . . . ?
N41 C42 C43 C44 -176.4(19) . . . . ?
N41 C42 C47 O48 0(2) . . . . ?
N41 C42 C47 C46 179.7(15) . . . . ?
N41A C38A C39A C40A -179(3) . . . . ?
N41A C42A C43A C44A 172(3) . . . . ?
N41A C42A C47A O48A 2(4) . . . . ?
N41A C42A C47A C46A -179(3) . . . . ?
C1 C2 C7 N6 -179.8(4) . . . . ?
C1 C2 C7 C8 0.6(6) . . . . ?
C2 N3 C4 C5 1.6(6) . . . . ?
C2 N3 C4 C15 -176.7(3) . . . . ?
C2 C1 C14 N13 179.7(4) . . . . ?
C2 C1 C14 C9 0.9(6) . . . . ?
C2 C7 C8 C9 -1.9(6) . . . . ?
C4 N3 C2 C1 178.1(4) . . . . ?
C4 N3 C2 C7 0.0(6) . . . . ?
C4 C5 C35 C36 -52.7(5) . . . . ?
C4 C5 C35 C40 132.9(14) . . . . ?
C4 C5 C35 C40A 120(2) . . . . ?
C4 C15 C16 C17 177.6(3) . . . . ?
C4 C15 C20 C19 -175.2(3) . . . . ?
C5 N6 C7 C2 1.8(6) . . . . ?
C5 N6 C7 C8 -178.7(4) . . . . ?
C5 C4 C15 C16 136.1(4) . . . . ?
C5 C4 C15 C20 -48.2(5) . . . . ?
C5 C35 C36 C37 178.5(3) . . . . ?
C5 C35 C40 C39 -178.9(15) . . . . ?
C5 C35 C40A C39A -173(2) . . . . ?
C7 N6 C5 C4 -0.2(6) . . . . ?
C7 N6 C5 C35 178.6(3) . . . . ?
C7 C8 C9 N10 -179.9(4) . . . . ?
C7 C8 C9 C14 2.6(6) . . . . ?
C8 C9 C14 N13 179.0(4) . . . . ?
C8 C9 C14 C1 -2.1(6) . . . . ?
C9 N10 C11 C12 1.6(6) . . . . ?
C9 N10 C11 C55 179.4(3) . . . . ?
C11 N10 C9 C8 -179.2(4) . . . . ?
C11 N10 C9 C14 -1.7(6) . . . . ?
C11 C12 C75 C76 57.3(5) . . . . ?
C11 C12 C75 C80 -122.7(5) . . . . ?
C11 C55 C56 C57 -177.3(3) . . . . ?
C11 C55 C60 C59 174.8(3) . . . . ?
C12 N13 C14 C1 179.9(4) . . . . ?
C12 N13 C14 C9 -1.3(6) . . . . ?
C12 C11 C55 C56 -135.7(4) . . . . ?
C12 C11 C55 C60 47.7(5) . . . . ?
C12 C75 C76 C77 179.6(3) . . . . ?
C12 C75 C80 C79 179.4(5) . . . . ?
C14 N13 C12 C11 1.2(6) . . . . ?
C14 N13 C12 C75 -179.6(3) . . . . ?
C14 C1 C2 N3 -178.2(4) . . . . ?
C14 C1 C2 C7 -0.1(6) . . . . ?
C15 C4 C5 N6 176.6(4) . . . . ?
C15 C4 C5 C35 -2.0(6) . . . . ?
C15 C16 C17 C18 -2.5(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C17 C18 N21 -176.7(3) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 N21 C22 C23 2.8(6) . . . . ?
C18 N21 C22 C27 180.0(4) . . . . ?
C18 N21 C34 C29 -178.6(4) . . . . ?
C18 N21 C34 C33 3.5(7) . . . . ?
C18 C19 C20 C15 -2.0(5) . . . . ?
C20 C15 C16 C17 1.7(5) . . . . ?
C22 N21 C18 C17 66.5(5) . . . . ?
C22 N21 C18 C19 -111.3(4) . . . . ?
C22 N21 C34 C29 -13.7(6) . . . . ?
C22 N21 C34 C33 168.4(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C22 C27 O28 178.4(4) . . . . ?
C23 C22 C27 C26 -2.1(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C27 1.2(7) . . . . ?
C25 C26 C27 O28 179.7(4) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C27 O28 C29 C30 -164.9(4) . . . . ?
C27 O28 C29 C34 18.4(6) . . . . ?
C27 C22 C23 C24 2.7(6) . . . . ?
C29 O28 C27 C22 -17.3(6) . . . . ?
C29 O28 C27 C26 163.2(4) . . . . ?
C29 C30 C31 C32 1.7(8) . . . . ?
C30 C29 C34 N21 -179.6(4) . . . . ?
C30 C29 C34 C33 -1.5(7) . . . . ?
C30 C31 C32 C33 -2.4(8) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C32 C33 C34 N21 178.7(4) . . . . ?
C32 C33 C34 C29 0.8(7) . . . . ?
C34 N21 C18 C17 -128.8(4) . . . . ?
C34 N21 C18 C19 53.4(5) . . . . ?
C34 N21 C22 C23 -162.5(4) . . . . ?
C34 N21 C22 C27 14.7(6) . . . . ?
C34 C29 C30 C31 0.3(8) . . . . ?
C35 C36 C37 C38 5.9(9) . . . . ?
C35 C36 C37 C38A -13.1(13) . . . . ?
C36 C35 C40 C39 6(3) . . . . ?
C36 C35 C40A C39A 0(4) . . . . ?
C36 C37 C38 N41 -177.2(9) . . . . ?
C36 C37 C38 C39 -4.2(17) . . . . ?
C36 C37 C38A N41A -173.9(12) . . . . ?
C36 C37 C38A C39A 13(2) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C37 C38A C39A C40A -7(4) . . . . ?
C38 N41 C42 C43 13(3) . . . . ?
C38 N41 C42 C47 -168.0(16) . . . . ?
C38 N41 C54 C49 170.2(15) . . . . ?
C38 N41 C54 C53 -9(3) . . . . ?
C38 C39 C40 C35 -5(3) . . . . ?
C40 C35 C36 C37 -6.9(14) . . . . ?
C42 N41 C38 C37 68(2) . . . . ?
C42 N41 C38 C39 -104.8(18) . . . . ?
C42 N41 C54 C49 -15(2) . . . . ?
C42 N41 C54 C53 166.0(17) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 C42 C47 O48 178.9(15) . . . . ?
C43 C42 C47 C46 -1(2) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C45 C46 C47 O48 176.3(16) . . . . ?
C45 C46 C47 C42 -4(2) . . . . ?
C47 O48 C49 C50 -164.3(13) . . . . ?
C47 O48 C49 C54 21(2) . . . . ?
C47 C42 C43 C44 5(3) . . . . ?
C49 O48 C47 C42 -18(2) . . . . ?
C49 O48 C47 C46 162.0(13) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C49 C54 N41 -179.2(16) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C51 C52 C53 C54 -3(2) . . . . ?
C52 C53 C54 N41 -179.1(16) . . . . ?
C52 C53 C54 C49 2(2) . . . . ?
C54 N41 C38 C37 -116.9(17) . . . . ?
C54 N41 C38 C39 70(2) . . . . ?
C54 N41 C42 C43 -161.8(18) . . . . ?
C54 N41 C42 C47 17(2) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
C38A N41A C42A C43A 5(5) . . . . ?
C38A N41A C42A C47A -175(3) . . . . ?
C38A N41A C54A C49A 171(3) . . . . ?
C38A N41A C54A C53A -1(5) . . . . ?
C38A C39A C40A C35 0(5) . . . . ?
C40A C35 C36 C37 6(2) . . . . ?
C42A N41A C38A C37 88(3) . . . . ?
C42A N41A C38A C39A -99(3) . . . . ?
C42A N41A C54A C49A -14(4) . . . . ?
C42A N41A C54A C53A 174(3) . . . . ?
C42A C43A C44A C45A 8(5) . . . . ?
C43A C42A C47A O48A -178(3) . . . . ?
C43A C42A C47A C46A 1(5) . . . . ?
C43A C44A C45A C46A -2(4) . . . . ?
C44A C45A C46A C47A -5(4) . . . . ?
C45A C46A C47A O48A -176(2) . . . . ?
C45A C46A C47A C42A 5(4) . . . . ?
C47A O48A C49A C50A -171(2) . . . . ?
C47A O48A C49A C54A 6(4) . . . . ?
C47A C42A C43A C44A -8(5) . . . . ?
C49A O48A C47A C42A -10(4) . . . . ?
C49A O48A C47A C46A 171(2) . . . . ?
C49A C50A C51A C52A 0(4) . . . . ?
C50A C49A C54A N41A -177(3) . . . . ?
C50A C49A C54A C53A -4(4) . . . . ?
C50A C51A C52A C53A -3(4) . . . . ?
C51A C52A C53A C54A 2(4) . . . . ?
C52A C53A C54A N41A 174(3) . . . . ?
C52A C53A C54A C49A 2(5) . . . . ?
C54A N41A C38A C37 -97(3) . . . . ?
C54A N41A C38A C39A 75(4) . . . . ?
C54A N41A C42A C43A -170(3) . . . . ?
C54A N41A C42A C47A 10(4) . . . . ?
C54A C49A C50A C51A 4(4) . . . . ?
C55 C11 C12 N13 -179.0(4) . . . . ?
C55 C11 C12 C75 1.9(6) . . . . ?
C55 C56 C57 C58 3.0(5) . . . . ?
C56 C55 C60 C59 -1.8(4) . . . . ?
C56 C57 C58 N61 175.1(3) . . . . ?
C56 C57 C58 C59 -3.1(5) . . . . ?
C57 C58 C59 C60 0.8(5) . . . . ?
C58 N61 C62 C63 -0.6(6) . . . . ?
C58 N61 C62 C67 -177.8(4) . . . . ?
C58 N61 C74 C69 176.5(4) . . . . ?
C58 N61 C74 C73 -5.7(6) . . . . ?
C58 C59 C60 C55 1.7(5) . . . . ?
C60 C55 C56 C57 -0.6(5) . . . . ?
C62 N61 C58 C57 -70.9(5) . . . . ?
C62 N61 C58 C59 107.2(4) . . . . ?
C62 N61 C74 C69 14.7(6) . . . . ?
C62 N61 C74 C73 -167.5(4) . . . . ?
C62 C63 C64 C65 -0.1(7) . . . . ?
C63 C62 C67 O68 -178.4(4) . . . . ?
C63 C62 C67 C66 1.8(6) . . . . ?
C63 C64 C65 C66 2.5(7) . . . . ?
C64 C65 C66 C67 -2.7(7) . . . . ?
C65 C66 C67 O68 -179.2(4) . . . . ?
C65 C66 C67 C62 0.6(7) . . . . ?
C67 O68 C69 C70 163.9(4) . . . . ?
C67 O68 C69 C74 -18.7(6) . . . . ?
C67 C62 C63 C64 -2.0(6) . . . . ?
C69 O68 C67 C62 18.0(6) . . . . ?
C69 O68 C67 C66 -162.2(4) . . . . ?
C69 C70 C71 C72 -0.7(8) . . . . ?
C70 C69 C74 N61 179.8(4) . . . . ?
C70 C69 C74 C73 1.8(7) . . . . ?
C70 C71 C72 C73 0.5(8) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
C72 C73 C74 N61 -179.9(4) . . . . ?
C72 C73 C74 C69 -2.0(7) . . . . ?
C74 N61 C58 C57 127.4(4) . . . . ?
C74 N61 C58 C59 -54.5(5) . . . . ?
C74 N61 C62 C63 161.8(4) . . . . ?
C74 N61 C62 C67 -15.4(6) . . . . ?
C74 C69 C70 C71 -0.5(7) . . . . ?
C75 C76 C77 C78 0.7(6) . . . . ?
C76 C75 C80 C79 -0.6(7) . . . . ?
C76 C77 C78 N81 178.2(4) . . . . ?
C76 C77 C78 C79 -0.1(7) . . . . ?
C77 C78 C79 C80 -0.9(8) . . . . ?
C78 N81 C82 C83 -7.7(8) . . . . ?
C78 N81 C82 C87 170.7(5) . . . . ?
C78 N81 C94 C89 -172.8(5) . . . . ?
C78 N81 C94 C93 3.3(9) . . . . ?
C78 C79 C80 C75 1.3(9) . . . . ?
C80 C75 C76 C77 -0.4(6) . . . . ?
C82 N81 C78 C77 -73.8(6) . . . . ?
C82 N81 C78 C79 104.5(6) . . . . ?
C82 N81 C94 C89 8.6(8) . . . . ?
C82 N81 C94 C93 -175.3(6) . . . . ?
C82 C83 C84 C85 -0.5(8) . . . . ?
C83 C82 C87 O88 -179.8(5) . . . . ?
C83 C82 C87 C86 1.6(9) . . . . ?
C83 C84 C85 Cl1A -178.2(6) . . . . ?
C83 C84 C85 C86 0.1(8) . . . . ?
C84 C85 C86 C87 1.1(9) . . . . ?
C85 C86 C87 O88 179.4(5) . . . . ?
C85 C86 C87 C82 -2.0(9) . . . . ?
C87 O88 C89 C90 173.5(5) . . . . ?
C87 O88 C89 C94 -11.6(8) . . . . ?
C87 C82 C83 C84 -0.3(8) . . . . ?
C89 O88 C87 C82 9.3(8) . . . . ?
C89 O88 C87 C86 -172.0(5) . . . . ?
C89 C90 C91 C92 0.8(12) . . . . ?
C90 C89 C94 N81 177.6(6) . . . . ?
C90 C89 C94 C93 1.3(9) . . . . ?
C90 C91 C92 C93 -1.6(11) . . . . ?
C91 C92 C93 C94 2.3(10) . . . . ?
C92 C93 C94 N81 -178.2(6) . . . . ?
C92 C93 C94 C89 -2.1(9) . . . . ?
C94 N81 C78 C77 107.6(6) . . . . ?
C94 N81 C78 C79 -74.1(7) . . . . ?
C94 N81 C82 C83 170.9(5) . . . . ?
C94 N81 C82 C87 -10.7(8) . . . . ?
C94 C89 C90 C91 -0.6(11) . . . . ?


#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/THF'
_exptl_crystal_preparation       Luminescent
