# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hydroquinone_pdi_macrocycle
_database_code_depnum_ccdc_archive 'CCDC 2249179'
loop_
_audit_author_name
_audit_author_address
'Georgia Orton'
;University of Birmingham
United Kingdom
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        hydroquinone_PDI_macrocycle
_chemical_formula_moiety         '0.83(C H Cl3), C66 H61.85 N8 O6'
_chemical_formula_sum            'C66.83 H62.68 Cl2.49 N8 O6'
_chemical_formula_weight         1162.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H62 N7 O6'
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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.39140(10)
_cell_length_b                   14.94010(10)
_cell_length_c                   33.6959(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1850(10)
_cell_angle_gamma                90
_cell_volume                     7243.37(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60928
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7870
_cell_measurement_theta_min      2.9310
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 -8 0.0971
0 0 22 0.1116
9 0 3 0.1432
0 0 -22 0.0915
3 0 -21 0.1062
-1 10 0 0.0566
1 10 -1 0.0531
0 -10 1 0.0252

_exptl_crystal_preparation       'see experimental'
_exptl_crystal_recrystallization_method 'see experimental'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9926 0.0132 -8.0002 0.5636 0.0099 0.8706
-0.0008 -0.0113 22.0147 -0.9870 0.0576 0.1916
8.9928 -0.0107 2.9969 -0.3393 -0.0230 -0.9141
0.0008 0.0113 -22.0147 0.9870 -0.0576 -0.1916
2.9984 0.0077 -21.0158 0.8739 -0.0653 -0.4963
-0.9928 10.0041 0.0201 -0.0284 -1.0256 0.1478
1.0057 10.0026 -0.9818 -0.0290 -1.0351 -0.0699
-0.0065 -10.0036 0.9812 0.0062 1.0317 -0.0346

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            134698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.431
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -71.00   0.50    0.51    --  -49.15-129.00  50.00   98
  2  ω   -120.00 -63.00   0.50    0.51    --  -49.15-141.00-121.00  114
  3  ω    -98.00 -21.00   0.50    0.51    --  -49.15 141.00 -64.00  154
  4  ω    -89.00 -15.00   0.50    0.51    --  -49.15 129.00 123.00  148
  5  ω     37.00  98.00   0.50    0.51    --   49.15-129.00  50.00  122
  6  ω     43.00 105.00   0.50    0.51    --   49.15-141.00-121.00  124
  7  ω   -161.00 -71.00   0.50    2.04    --  -90.00-129.00  50.00  180
  8  ω    -89.00 -18.00   0.50    2.04    --  -90.00 129.00 123.00  142
  9  ω   -156.00 -63.00   0.50    2.04    --  -90.00-141.00-121.00  186
 10  ω     38.00 115.00   0.50    2.04    --  110.16-129.00  50.00  154
 11  ω     84.00 173.00   0.50    2.04    --  110.16 141.00 -64.00  178
 12  ω     43.00 123.00   0.50    2.04    --  110.16-141.00-121.00  160
 13  ω     93.00 178.00   0.50    2.04    --  110.16 129.00 123.00  170
 14  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00 -30.00   52
 15  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00  60.00   52
 16  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00 150.00   52
 17  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00  90.00   52
 18  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00 -90.00   52
 19  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00 -60.00   52
 20  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00-150.00   52
 21  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00-180.00   52
 22  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00  30.00   52
 23  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00   0.00   52
 24  ω   -120.00 -94.00   0.50    0.51    --  -49.15 -57.00 120.00   52
 25  ω     94.00 121.00   0.50    0.51    --   49.15  57.00-150.00   54
 26  ω    -24.00  26.00   0.50    0.51    --   49.15 -19.00 120.00  100
 27  ω     63.00 121.00   0.50    0.51    --   49.15 178.00  30.00  116
 28  ω    -47.00 -19.00   0.50    2.04    --  -90.00  38.00 -90.00   56
 29  ω   -149.00-123.00   0.50    2.04    --  -90.00 -52.00 113.63   52
 30  ω   -160.00-114.00   0.50    2.04    --  -90.00 -77.00  90.00   92
 31  ω    -43.00 -18.00   0.50    2.04    --  -90.00  38.00  90.00   50
 32  ω   -152.00 -94.00   0.50    2.04    --  -90.00 -57.00 -94.29  116
 33  ω    -47.00 -18.00   0.50    2.04    --  -90.00  38.00 150.00   58
 34  ω   -161.00 -94.00   0.50    2.04    --  -90.00 -56.00-126.98  134
 35  ω    -47.00 -19.00   0.50    2.04    --  -90.00  38.00  60.00   56
 36  ω    -45.00 -18.00   0.50    2.04    --  -90.00  38.00   0.00   54
 37  ω    -48.00 -20.00   0.50    2.04    --  -90.00  38.00-120.00   56
 38  ω   -152.00-109.00   0.50    2.04    --  -90.00 -77.00 -90.00   86
 39  ω   -159.00-109.00   0.50    2.04    --  -90.00 -77.00 120.00  100
 40  ω    -47.00 -18.00   0.50    2.04    --  -90.00  38.00 -30.00   58
 41  ω   -161.00-106.00   0.50    2.04    --  -90.00 -77.00-180.00  110
 42  ω   -105.00 -80.00   0.50    2.04    --  -90.00 -52.00 113.63   50
 43  ω    -47.00 -19.00   0.50    2.04    --  -90.00  38.00 120.00   56
 44  ω    -84.00 -59.00   0.50    2.04    --  -90.00 141.00 -64.00   50
 45  ω     43.00 100.00   0.50    2.04    --  110.16 -99.00 150.00  114
 46  ω     39.00 101.00   0.50    2.04    --  110.16 -99.00  60.00  124
 47  ω     87.00 112.00   0.50    2.04    --  110.16-125.00   0.00   50
 48  ω     39.00  67.00   0.50    2.04    --  110.16-125.00   0.00   56
 49  ω     46.00  87.00   0.50    2.04    --  110.16 -77.00-150.00   82
 50  ω     48.00 104.00   0.50    2.04    --  110.16 -99.00 -30.00  112
 51  ω     63.00 105.00   0.50    2.04    --  110.16 -99.00-120.00   84
 52  ω     73.00 107.00   0.50    2.04    --  110.16-105.00 120.82   68
 53  ω    102.00 141.00   0.50    2.04    --  110.16  38.00-150.00   78
 54  ω     71.00 110.00   0.50    2.04    --  110.16-125.00 -30.00   78
 55  ω     47.00  73.00   0.50    2.04    --  110.16 -77.00  90.00   52
 56  ω     39.00  97.00   0.50    2.04    --  110.16 -77.00  60.00  116
 57  ω     65.00 104.00   0.50    2.04    --  110.16 -99.00  30.00   78
 58  ω     40.00  68.00   0.50    2.04    --  110.16 -77.00 -90.00   56
 59  ω     43.00  83.00   0.50    2.04    --  110.16 -77.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0227944000
_diffrn_orient_matrix_UB_12      -0.0050066000
_diffrn_orient_matrix_UB_13      -0.0448381000
_diffrn_orient_matrix_UB_21      -0.0035400000
_diffrn_orient_matrix_UB_22      -0.1028766000
_diffrn_orient_matrix_UB_23      0.0025653000
_diffrn_orient_matrix_UB_31      -0.1045430000
_diffrn_orient_matrix_UB_32      0.0043810000
_diffrn_orient_matrix_UB_33      0.0087020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13167
_reflns_number_total             14866
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         14866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.014
_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)+(0.1283P)²+13.7931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2406
_refine_special_details          
;
Positional disorder is modelled for one of the straps between the PDI and hydroquinone moieties (carbon atoms C28-C36 and oxygen atom O5). The occupancies of the two sites were refined and constrained to sum to unity with values of 0.85 and 0.15 respectively. All atoms were refined with anisotropic displacement parameters with the exception of carbon atom C30B and oxygen atom O5B which form part of the low occupancy (part 2) disordered strap which could not be modelled satisfactorily anisotropically. The ADPs of carbons C31B, C32B, C33B, C34B, C35B, C36B, which form part of the low occupancy (part 2) disordered strap, were constrained to be equal (EADP). Hydrogen atoms were geometrically placed and refined using a riding model.
The occupancy of the chloroform residue Cl 1-3, C74, H74 was allowed to freely refine and settle before being fixed at 0.83. Although evidence for additional molecules of chloroform was seen in the electron density map  these disordered solvent molecules could not be sensibly modelled, so the structure was treated with a Solvent Mask, implemented by Olex. 
A solvent mask was calculated and 576 electrons were found in a volume of 1790Α^3 in 1 void per unit cell. This is consistent with the presence of 2.5 chloroform molecules per Asymmetric Unit which account for 580 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H53A,H53B,H53} of C53, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  {H33A,H33B,H33C} of C33, {H48A,H48B,H48C} of C48, {H35A,H35B,H35C} of C35,
  {H44A,H44B,H44C} of C44, {H45A,H45B,H45C} of C45, {H36A,H36B,H36C} of C36,
  {H32A,H32B,H32C} of C32, {H47A,H47B,H47C} of C47
2. Uiso/Uaniso restraints and constraints
Uanis(C57B) = Uanis(C55B) = Uanis(C59B) = Uanis(C60B) = Uanis(C58B) =
Uanis(C56B)
3. Others
 Fixed Sof: Cl1(0.83) Cl2(0.83) Cl3(0.83) C67(0.83) H67(0.83) H53A(0.85)
 H53B(0.85) H53(0.15) H51A(0.85) H51B(0.85) H51C(0.15) H51D(0.15) O5A(0.85)
 C54A(0.85) H54A(0.85) H54B(0.85) C56A(0.85) H56A(0.85) C55A(0.85) C60A(0.85)
 H60A(0.85) C59A(0.85) H59A(0.85) C58A(0.85) C57A(0.85) H57A(0.85) C52A(0.85)
 H52A(0.85) H52B(0.85) O5B(0.15) C54B(0.15) H54C(0.15) H54D(0.15) C55B(0.15)
 C60B(0.15) H60B(0.15) C59B(0.15) H59B(0.15) C58B(0.15) C57B(0.15) H57B(0.15)
 C56B(0.15) H56B(0.15) C52B(0.15) H52C(0.15) H52D(0.15)
4.a Ternary CH refined with riding coordinates:
 C67(H67), C46(H46), C34(H34), C31(H31), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C62(H62A,H62B), C51(H51A,H51B), C51(H51C,H51D), C61(H61A,
 H61B), C63(H63A,H63B), C64(H64A,H64B), C54A(H54A,H54B), C52A(H52A,H52B),
 C54B(H54C,H54D), C52B(H52C,H52D)
4.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C65(H65), C50(H50), C41(H41), C40(H40), C39(H39), C3(H3), C27(H27),
 C28(H28), C29(H29), C4(H4), C8(H8), C13(H13), C14(H14), C18(H18), C56A(H56A),
 C60A(H60A), C59A(H59A), C57A(H57A), C60B(H60B), C59B(H59B), C57B(H57B),
 C56B(H56B)
4.d Fitted hexagon refined as free rotating group:
 C38(C37,C42,C41,C40,C39), C25(C26,C27,C28,C29,C30), C8(C7,C6,C23,C24,C9),
 C16(C22,C21,C19,C18,C17), C56A(C55A,C60A,C59A,C58A,C57A), C55B(C60B,C59B,C58B,
 C57B,C56B)
4.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C32(H32A,H32B,H32C), C47(H47A,H47B,
 H47C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C48(H48A,H48B,H48C), C44(H44A,
 H44B,H44C)
;
_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 0.86189(8) 1.02636(11) 0.58006(4) 0.0658(3) Uani 0.83 1 d . . P . .
Cl2 Cl 0.73273(10) 0.88716(7) 0.55608(4) 0.0612(3) Uani 0.83 1 d . . P . .
Cl3 Cl 0.66659(8) 1.06120(9) 0.57798(5) 0.0669(4) Uani 0.83 1 d . . P . .
C67 C 0.7566(3) 1.0020(3) 0.55571(14) 0.0430(9) Uani 0.83 1 d . . P . .
H67 H 0.760777 1.022077 0.527483 0.052 Uiso 0.83 1 calc R U P . .
O4 O 0.60135(13) 0.43585(14) 0.68901(6) 0.0332(4) Uani 1 1 d . . . . .
O3 O 0.47804(13) 0.57380(15) 0.57964(6) 0.0350(5) Uani 1 1 d . . . . .
O2 O 1.18246(14) 0.84879(15) 0.50508(6) 0.0365(5) Uani 1 1 d . . . . .
O1 O 1.22933(14) 0.87409(15) 0.63862(6) 0.0357(5) Uani 1 1 d . . . . .
O6 O 0.79692(14) 0.40543(16) 0.54178(6) 0.0383(5) Uani 1 1 d . . . . .
N1 N 1.20265(15) 0.86379(15) 0.57206(7) 0.0276(5) Uani 1 1 d . . . . .
N5 N 1.02965(15) 0.41127(16) 0.73030(7) 0.0286(5) Uani 1 1 d . . . . .
N7 N 0.8150(2) 0.63976(19) 0.43043(8) 0.0430(7) Uani 1 1 d . . . . .
N2 N 0.53938(14) 0.50840(16) 0.63530(7) 0.0261(5) Uani 1 1 d . . . . .
N6 N 0.82092(17) 0.55705(17) 0.44613(7) 0.0328(5) Uani 1 1 d . . . . .
N3 N 1.03979(15) 0.49811(17) 0.67975(7) 0.0315(5) Uani 1 1 d . . . . .
N4 N 1.08829(15) 0.44748(18) 0.70418(7) 0.0330(5) Uani 1 1 d . . . . .
N8 N 0.86024(19) 0.69495(18) 0.45464(8) 0.0393(6) Uani 1 1 d . . . . .
C53 C 1.0505(3) 0.1948(3) 0.72628(11) 0.0541(9) Uani 1 1 d . . . . .
H53A H 1.117064 0.180337 0.730547 0.065 Uiso 0.85 1 calc R U P A 1
H53B H 1.014953 0.138374 0.728485 0.065 Uiso 0.85 1 calc R U P A 1
H53 H 1.064716 0.135350 0.734297 0.065 Uiso 0.15 1 calc R U P B 2
C46 C 0.4945(2) 0.3339(2) 0.60332(10) 0.0388(7) Uani 1 1 d . . . . .
H46 H 0.554099 0.368177 0.602317 0.047 Uiso 1 1 calc R U . . .
C36 C 1.0842(2) 1.0771(2) 0.52661(12) 0.0478(8) Uani 1 1 d . . . . .
H36A H 1.114729 1.133529 0.519850 0.072 Uiso 1 1 calc R U . . .
H36B H 1.017411 1.087221 0.529344 0.072 Uiso 1 1 calc R U . . .
H36C H 1.094402 1.033171 0.505518 0.072 Uiso 1 1 calc R U . . .
C45 C 0.4168(4) 0.6212(3) 0.72486(12) 0.0626(11) Uani 1 1 d . . . . .
H45A H 0.359300 0.601047 0.737116 0.094 Uiso 1 1 calc R U . . .
H45B H 0.429585 0.683264 0.732634 0.094 Uiso 1 1 calc R U . . .
H45C H 0.468457 0.582919 0.733781 0.094 Uiso 1 1 calc R U . . .
C65 C 0.87013(19) 0.5587(2) 0.48064(8) 0.0297(6) Uani 1 1 d . . . . .
H65 H 0.884772 0.509606 0.497565 0.036 Uiso 1 1 calc R U . . .
C34 C 1.1250(2) 1.0416(2) 0.56565(11) 0.0419(7) Uani 1 1 d . . . . .
H34 H 1.093411 0.983680 0.571574 0.050 Uiso 1 1 calc R U . . .
C20 C 1.15738(18) 0.82805(18) 0.53828(8) 0.0277(5) Uani 1 1 d . . . . .
C50 C 0.94227(18) 0.43958(19) 0.72289(8) 0.0275(5) Uani 1 1 d . . . . .
H50 H 0.888010 0.424586 0.737036 0.033 Uiso 1 1 calc R U . . .
C62 C 0.6893(2) 0.4329(2) 0.48918(10) 0.0373(7) Uani 1 1 d . . . . .
H62A H 0.697054 0.497565 0.494755 0.045 Uiso 1 1 calc R U . . .
H62B H 0.624190 0.423182 0.480125 0.045 Uiso 1 1 calc R U . . .
C38 C 0.42874(10) 0.38551(11) 0.63041(5) 0.0305(6) Uani 1 1 d G . . . .
C37 C 0.45007(9) 0.47128(11) 0.64374(5) 0.0285(5) Uani 1 1 d G . . . .
C42 C 0.38641(11) 0.51863(9) 0.66602(5) 0.0298(6) Uani 1 1 d G . . . .
C41 C 0.30140(10) 0.48022(12) 0.67497(5) 0.0318(6) Uani 1 1 d G . . . .
H41 H 0.257888 0.512584 0.690200 0.038 Uiso 1 1 calc R U . . .
C40 C 0.28006(9) 0.39445(12) 0.66165(6) 0.0329(6) Uani 1 1 d G . . . .
H40 H 0.221967 0.368204 0.667764 0.040 Uiso 1 1 calc R U . . .
C39 C 0.34373(12) 0.34710(10) 0.63937(6) 0.0326(6) Uani 1 1 d G . . . .
H39 H 0.329147 0.288483 0.630258 0.039 Uiso 1 1 calc R U . . .
C32 C 1.4411(2) 0.7968(2) 0.52574(11) 0.0466(8) Uani 1 1 d . . . . .
H32A H 1.495096 0.833833 0.519579 0.070 Uiso 1 1 calc R U . . .
H32B H 1.393509 0.803653 0.504721 0.070 Uiso 1 1 calc R U . . .
H32C H 1.460001 0.733904 0.527515 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5169(3) 0.2411(2) 0.61948(12) 0.0501(8) Uani 1 1 d . . . . .
H47A H 0.542789 0.246352 0.646520 0.075 Uiso 1 1 calc R U . . .
H47B H 0.562447 0.212071 0.602488 0.075 Uiso 1 1 calc R U . . .
H47C H 0.460039 0.205098 0.619855 0.075 Uiso 1 1 calc R U . . .
C1 C 1.18475(18) 0.84005(19) 0.61133(9) 0.0289(5) Uani 1 1 d . . . . .
C2 C 1.10968(17) 0.77445(18) 0.61749(8) 0.0270(5) Uani 1 1 d . . . . .
C3 C 1.08845(18) 0.74645(19) 0.65529(8) 0.0285(5) Uani 1 1 d . . . . .
H3 H 1.123494 0.768449 0.677408 0.034 Uiso 1 1 calc R U . . .
C25 C 1.26579(11) 0.93631(10) 0.56572(6) 0.0307(6) Uani 1 1 d G . . . .
C26 C 1.36049(11) 0.92135(9) 0.56181(7) 0.0334(6) Uani 1 1 d G . . . .
C27 C 1.41978(9) 0.99269(12) 0.55458(7) 0.0386(7) Uani 1 1 d G . . . .
H27 H 1.484500 0.982468 0.551909 0.046 Uiso 1 1 calc R U . . .
C28 C 1.38437(12) 1.07899(11) 0.55126(7) 0.0423(7) Uani 1 1 d G . . . .
H28 H 1.424894 1.127745 0.546314 0.051 Uiso 1 1 calc R U . . .
C29 C 1.28967(13) 1.09394(9) 0.55517(7) 0.0402(7) Uani 1 1 d G . . . .
H29 H 1.265472 1.152925 0.552895 0.048 Uiso 1 1 calc R U . . .
C30 C 1.23038(9) 1.02261(12) 0.56240(7) 0.0355(6) Uani 1 1 d G . . . .
C4 C 1.01659(18) 0.68661(19) 0.66128(8) 0.0285(5) Uani 1 1 d . . . . .
H4 H 1.005090 0.666340 0.687446 0.034 Uiso 1 1 calc R U . . .
C5 C 0.96085(17) 0.65540(18) 0.63009(8) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.78284(11) 0.49905(12) 0.67437(4) 0.0275(5) Uani 1 1 d G . . . .
H8 H 0.774928 0.462158 0.697008 0.033 Uiso 1 1 calc R U . . .
C7 C 0.86957(9) 0.53520(12) 0.66658(5) 0.0261(5) Uani 1 1 d G . . . .
C6 C 0.88115(8) 0.58918(12) 0.63345(5) 0.0280(5) Uani 1 1 d G . . . .
C23 C 0.80599(10) 0.60701(11) 0.60810(4) 0.0263(5) Uani 1 1 d G . . . .
C24 C 0.71926(9) 0.57086(12) 0.61589(4) 0.0249(5) Uani 1 1 d G . . . .
C9 C 0.70768(8) 0.51688(12) 0.64902(5) 0.0268(5) Uani 1 1 d G . . . .
C31 C 1.40167(19) 0.8263(2) 0.56512(10) 0.0360(6) Uani 1 1 d . . . . .
H31 H 1.349682 0.784634 0.571470 0.043 Uiso 1 1 calc R U . . .
C33 C 1.4747(3) 0.8184(3) 0.59853(11) 0.0485(8) Uani 1 1 d . . . . .
H33A H 1.496338 0.756351 0.600431 0.073 Uiso 1 1 calc R U . . .
H33B H 1.447307 0.836256 0.623708 0.073 Uiso 1 1 calc R U . . .
H33C H 1.527403 0.857672 0.592860 0.073 Uiso 1 1 calc R U . . .
C35 C 1.1060(3) 1.1054(3) 0.59946(12) 0.0489(8) Uani 1 1 d . . . . .
H35A H 1.130762 1.080060 0.624344 0.073 Uiso 1 1 calc R U . . .
H35B H 1.038821 1.114317 0.601541 0.073 Uiso 1 1 calc R U . . .
H35C H 1.136136 1.162936 0.594390 0.073 Uiso 1 1 calc R U . . .
C49 C 0.94843(17) 0.49524(18) 0.69025(8) 0.0257(5) Uani 1 1 d . . . . .
C51 C 1.0635(2) 0.3476(2) 0.76075(9) 0.0340(6) Uani 1 1 d . . . . .
H51A H 1.131414 0.340162 0.757851 0.041 Uiso 0.85 1 calc R U P C 1
H51B H 1.053220 0.374042 0.787243 0.041 Uiso 0.85 1 calc R U P C 1
H51C H 1.012152 0.331852 0.778538 0.041 Uiso 0.15 1 calc R U P D 2
H51D H 1.113506 0.376024 0.776990 0.041 Uiso 0.15 1 calc R U P D 2
C61 C 0.7065(2) 0.3809(2) 0.52730(10) 0.0406(7) Uani 1 1 d . . . . .
H61A H 0.659049 0.396249 0.547043 0.049 Uiso 1 1 calc R U . . .
H61B H 0.703575 0.315773 0.522100 0.049 Uiso 1 1 calc R U . . .
C10 C 0.61407(17) 0.48405(19) 0.66038(8) 0.0268(5) Uani 1 1 d . . . . .
C63 C 0.7537(2) 0.4067(2) 0.45597(10) 0.0380(7) Uani 1 1 d . . . . .
H63A H 0.725936 0.355346 0.441425 0.046 Uiso 1 1 calc R U . . .
H63B H 0.813469 0.386263 0.467921 0.046 Uiso 1 1 calc R U . . .
C11 C 0.54742(18) 0.55806(19) 0.60021(8) 0.0282(5) Uani 1 1 d . . . . .
C66 C 0.89431(18) 0.64643(19) 0.48592(8) 0.0269(5) Uani 1 1 d . . . . .
C12 C 0.64116(17) 0.58849(18) 0.58982(8) 0.0258(5) Uani 1 1 d . . . . .
C13 C 0.65443(18) 0.63553(19) 0.55517(8) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.602650 0.650365 0.538504 0.033 Uiso 1 1 calc R U . . .
C14 C 0.74348(18) 0.66133(18) 0.54455(8) 0.0272(5) Uani 1 1 d . . . . .
H14 H 0.751840 0.691174 0.519990 0.033 Uiso 1 1 calc R U . . .
C15 C 0.82047(16) 0.64451(17) 0.56900(8) 0.0234(5) Uani 1 1 d . . . . .
C48 C 0.4531(3) 0.3304(3) 0.56097(10) 0.0487(8) Uani 1 1 d . . . . .
H48A H 0.392765 0.300077 0.561261 0.073 Uiso 1 1 calc R U . . .
H48B H 0.495291 0.297402 0.543792 0.073 Uiso 1 1 calc R U . . .
H48C H 0.444963 0.391421 0.550834 0.073 Uiso 1 1 calc R U . . .
C16 C 0.91940(9) 0.66694(12) 0.55890(5) 0.0282(5) Uani 1 1 d G . . . .
C22 C 0.97469(11) 0.69481(12) 0.59088(4) 0.0263(5) Uani 1 1 d G . . . .
C21 C 1.05484(10) 0.74414(12) 0.58437(4) 0.0249(5) Uani 1 1 d G . . . .
C19 C 1.07969(9) 0.76560(11) 0.54588(5) 0.0268(5) Uani 1 1 d G . . . .
C18 C 1.02440(11) 0.73773(12) 0.51390(4) 0.0274(5) Uani 1 1 d G . . . .
H18 H 1.041391 0.752395 0.487593 0.033 Uiso 1 1 calc R U . . .
C17 C 0.94426(10) 0.68840(12) 0.52041(4) 0.0257(5) Uani 1 1 d G . . . .
C43 C 0.4061(2) 0.6155(2) 0.67992(9) 0.0329(6) Uani 1 1 d . . . . .
H43 H 0.465971 0.635159 0.668135 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3302(3) 0.6789(3) 0.66538(15) 0.0579(10) Uani 1 1 d . . . . .
H44A H 0.324288 0.675280 0.636399 0.087 Uiso 1 1 calc R U . . .
H44B H 0.346224 0.740315 0.673150 0.087 Uiso 1 1 calc R U . . .
H44C H 0.271054 0.662090 0.677217 0.087 Uiso 1 1 calc R U . . .
C64 C 0.7735(2) 0.4808(2) 0.42634(9) 0.0383(7) Uani 1 1 d . . . . .
H64A H 0.813169 0.457175 0.405090 0.046 Uiso 1 1 calc R U . . .
H64B H 0.714378 0.501559 0.413955 0.046 Uiso 1 1 calc R U . . .
O5A O 0.9380(2) 0.2351(2) 0.67717(9) 0.0515(7) Uani 0.85 1 d . . P E 1
C54A C 1.0368(3) 0.2316(3) 0.68451(13) 0.0517(10) Uani 0.85 1 d . . P E 1
H54A H 1.064210 0.292184 0.682487 0.062 Uiso 0.85 1 calc R U P E 1
H54B H 1.066747 0.192078 0.664975 0.062 Uiso 0.85 1 calc R U P E 1
C56A C 0.8157(2) 0.2610(2) 0.63209(9) 0.0513(11) Uani 0.85 1 d G . P E 1
H56A H 0.779346 0.222427 0.647926 0.062 Uiso 0.85 1 calc R U P E 1
C55A C 0.9084(2) 0.27647(19) 0.64222(8) 0.0397(8) Uani 0.85 1 d G . P E 1
C60A C 0.96163(16) 0.3330(2) 0.61906(8) 0.0400(9) Uani 0.85 1 d G . P E 1
H60A H 1.025010 0.343507 0.625978 0.048 Uiso 0.85 1 calc R U P E 1
C59A C 0.92207(17) 0.3740(2) 0.58577(9) 0.0357(9) Uani 0.85 1 d G . P E 1
H59A H 0.958426 0.412623 0.569937 0.043 Uiso 0.85 1 calc R U P E 1
C58A C 0.82933(17) 0.3586(3) 0.57564(9) 0.0313(9) Uani 0.85 1 d G . P E 1
C57A C 0.77614(17) 0.3021(3) 0.59880(10) 0.0465(11) Uani 0.85 1 d G . P E 1
H57A H 0.712761 0.291545 0.591884 0.056 Uiso 0.85 1 calc R U P E 1
C52A C 1.0200(3) 0.2589(3) 0.75937(12) 0.0398(8) Uani 0.85 1 d . . P E 1
H52A H 0.951932 0.267398 0.756672 0.048 Uiso 0.85 1 calc R U P E 1
H52B H 1.032297 0.229210 0.785201 0.048 Uiso 0.85 1 calc R U P E 1
O5B O 1.0015(8) 0.2616(7) 0.6633(3) 0.018(2) Uiso 0.15 1 d . . P E 2
C54B C 0.9636(14) 0.2079(14) 0.6970(6) 0.030(4) Uiso 0.15 1 d . . P E 2
H54C H 0.939437 0.149480 0.687546 0.036 Uiso 0.15 1 calc R U P E 2
H54D H 0.913033 0.240689 0.710229 0.036 Uiso 0.15 1 calc R U P E 2
C55B C 0.9484(11) 0.2976(10) 0.6329(4) 0.031(3) Uani 0.15 1 d G . P E 2
C60B C 0.9878(9) 0.3628(10) 0.6091(4) 0.031(3) Uani 0.15 1 d G . P E 2
H60B H 1.050069 0.381560 0.614039 0.037 Uiso 0.15 1 calc R U P E 2
C59B C 0.9361(12) 0.4007(13) 0.5781(5) 0.031(3) Uani 0.15 1 d G . P E 2
H59B H 0.963033 0.445241 0.561850 0.037 Uiso 0.15 1 calc R U P E 2
C58B C 0.8450(12) 0.3732(16) 0.5709(6) 0.031(3) Uani 0.15 1 d G . P E 2
C57B C 0.8056(9) 0.3080(14) 0.5947(6) 0.031(3) Uani 0.15 1 d G . P E 2
H57B H 0.743387 0.289275 0.589725 0.037 Uiso 0.15 1 calc R U P E 2
C56B C 0.8573(11) 0.2702(10) 0.6257(4) 0.031(3) Uani 0.15 1 d G . P E 2
H56B H 0.830421 0.225594 0.641915 0.037 Uiso 0.15 1 calc R U P E 2
C52B C 1.1032(11) 0.2572(10) 0.7401(5) 0.021(3) Uani 0.15 1 d . . P E 2
H52C H 1.142320 0.277065 0.717911 0.025 Uiso 0.15 1 calc R U P E 2
H52D H 1.145651 0.228843 0.759872 0.025 Uiso 0.15 1 calc R U P E 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 C67 1.746(4) . ?
Cl2 C67 1.750(4) . ?
Cl3 C67 1.750(4) . ?
C67 H67 1.0000 . ?
O4 C10 1.221(3) . ?
O3 C11 1.226(3) . ?
O2 C20 1.222(3) . ?
O1 C1 1.221(3) . ?
O6 C61 1.428(4) . ?
O6 C58A 1.410(3) . ?
O6 C58B 1.282(12) . ?
N1 C20 1.405(4) . ?
N1 C1 1.399(4) . ?
N1 C25 1.433(2) . ?
N5 N4 1.345(3) . ?
N5 C50 1.345(3) . ?
N5 C51 1.474(4) . ?
N7 N6 1.346(4) . ?
N7 N8 1.322(4) . ?
N2 C37 1.434(2) . ?
N2 C10 1.401(3) . ?
N2 C11 1.403(4) . ?
N6 C65 1.349(4) . ?
N6 C64 1.479(4) . ?
N3 N4 1.309(3) . ?
N3 C49 1.369(3) . ?
N8 C66 1.362(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54A 1.520(6) . ?
C53 C52A 1.540(5) . ?
C53 C54B 1.59(2) . ?
C53 C52B 1.284(18) . ?
C46 H46 1.0000 . ?
C46 C38 1.536(3) . ?
C46 C47 1.522(5) . ?
C46 C48 1.536(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C34 1.524(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.521(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.367(4) . ?
C34 H34 1.0000 . ?
C34 C30 1.549(3) . ?
C34 C35 1.514(5) . ?
C20 C19 1.482(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.517(4) . ?
C62 C63 1.519(5) . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 C42 1.3900 . ?
C42 C41 1.3900 . ?
C42 C43 1.546(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.519(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C1 C2 1.476(4) . ?
C2 C3 1.381(4) . ?
C2 C21 1.427(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C31 1.542(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.521(3) . ?
C5 C22 1.464(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C6 1.3900 . ?
C7 C49 1.498(3) . ?
C6 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C15 1.451(3) . ?
C24 C9 1.3900 . ?
C24 C12 1.436(3) . ?
C9 C10 1.491(3) . ?
C31 H31 1.0000 . ?
C31 C33 1.529(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52A 1.466(5) . ?
C51 C52B 1.628(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.522(5) . ?
C11 C12 1.473(4) . ?
C66 C17 1.492(3) . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 C16 1.508(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C16 C22 1.3900 . ?
C16 C17 1.3900 . ?
C22 C21 1.3900 . ?
C21 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C43 H43 1.0000 . ?
C43 C44 1.520(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O5A C54A 1.439(5) . ?
O5A C55A 1.389(4) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3900 . ?
C56A C57A 1.3900 . ?
C55A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C58A 1.3900 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
O5B C54B 1.50(2) . ?
O5B C55B 1.375(16) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C60B 1.3900 . ?
C55B C56B 1.3900 . ?
C60B H60B 0.9500 . ?
C60B C59B 1.3900 . ?
C59B H59B 0.9500 . ?
C59B C58B 1.3900 . ?
C58B C57B 1.3900 . ?
C57B H57B 0.9500 . ?
C57B C56B 1.3900 . ?
C56B H56B 0.9500 . ?
C52B H52C 0.9900 . ?
C52B H52D 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
Cl1 C67 Cl2 111.7(2) . . ?
Cl1 C67 Cl3 109.6(2) . . ?
Cl1 C67 H67 108.4 . . ?
Cl2 C67 H67 108.4 . . ?
Cl3 C67 Cl2 110.2(2) . . ?
Cl3 C67 H67 108.4 . . ?
C58A O6 C61 115.7(2) . . ?
C58B O6 C61 129.7(8) . . ?
C20 N1 C25 116.8(2) . . ?
C1 N1 C20 125.3(2) . . ?
C1 N1 C25 117.5(2) . . ?
N4 N5 C51 120.8(2) . . ?
C50 N5 N4 110.4(2) . . ?
C50 N5 C51 128.8(2) . . ?
N8 N7 N6 107.7(2) . . ?
C10 N2 C37 117.4(2) . . ?
C10 N2 C11 124.7(2) . . ?
C11 N2 C37 117.5(2) . . ?
N7 N6 C65 110.5(2) . . ?
N7 N6 C64 120.3(2) . . ?
C65 N6 C64 129.2(3) . . ?
N4 N3 C49 108.8(2) . . ?
N3 N4 N5 108.1(2) . . ?
N7 N8 C66 108.1(2) . . ?
H53A C53 H53B 107.6 . . ?
C54A C53 H53A 108.7 . . ?
C54A C53 H53B 108.7 . . ?
C54A C53 C52A 114.3(3) . . ?
C52A C53 H53A 108.7 . . ?
C52A C53 H53B 108.7 . . ?
C54B C53 H53 117.0 . . ?
C52B C53 H53 117.0 . . ?
C52B C53 C54B 126.0(10) . . ?
C38 C46 H46 107.6 . . ?
C47 C46 H46 107.6 . . ?
C47 C46 C38 111.9(3) . . ?
C47 C46 C48 112.1(3) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C38 109.7(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
N6 C65 H65 127.5 . . ?
N6 C65 C66 104.9(2) . . ?
C66 C65 H65 127.5 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C30 111.2(3) . . ?
C30 C34 H34 107.7 . . ?
C35 C34 C36 111.1(3) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C30 111.2(3) . . ?
O2 C20 N1 120.3(2) . . ?
O2 C20 C19 123.7(2) . . ?
N1 C20 C19 116.0(2) . . ?
N5 C50 H50 127.4 . . ?
N5 C50 C49 105.2(2) . . ?
C49 C50 H50 127.4 . . ?
H62A C62 H62B 107.7 . . ?
C61 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C61 C62 C63 113.6(3) . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C37 C38 C46 121.33(15) . . ?
C37 C38 C39 120.0 . . ?
C39 C38 C46 118.53(15) . . ?
C38 C37 N2 119.04(14) . . ?
C42 C37 N2 120.93(14) . . ?
C42 C37 C38 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 C43 121.42(15) . . ?
C41 C42 C43 118.53(15) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C1 N1 120.2(2) . . ?
O1 C1 C2 123.0(3) . . ?
N1 C1 C2 116.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C21 119.7(2) . . ?
C21 C2 C1 119.7(2) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C26 C25 N1 121.24(14) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 N1 118.74(14) . . ?
C25 C26 C31 121.16(15) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C31 118.84(15) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C34 121.49(16) . . ?
C29 C30 C34 118.49(16) . . ?
C29 C30 C25 120.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 125.9(2) . . ?
C4 C5 C22 117.4(2) . . ?
C22 C5 C6 116.48(19) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C49 114.72(14) . . ?
C6 C7 C49 123.84(14) . . ?
C7 C6 C5 122.71(14) . . ?
C23 C6 C5 114.08(14) . . ?
C23 C6 C7 120.0 . . ?
C6 C23 C24 120.0 . . ?
C6 C23 C15 120.50(14) . . ?
C24 C23 C15 117.89(14) . . ?
C23 C24 C9 120.0 . . ?
C23 C24 C12 120.52(15) . . ?
C9 C24 C12 119.48(15) . . ?
C8 C9 C10 118.35(14) . . ?
C24 C9 C8 120.0 . . ?
C24 C9 C10 121.40(14) . . ?
C32 C31 C26 110.7(3) . . ?
C32 C31 H31 107.5 . . ?
C32 C31 C33 110.9(3) . . ?
C26 C31 H31 107.5 . . ?
C33 C31 C26 112.4(3) . . ?
C33 C31 H31 107.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C49 C50 107.6(2) . . ?
N3 C49 C7 124.8(2) . . ?
C50 C49 C7 127.1(2) . . ?
N5 C51 H51A 108.5 . . ?
N5 C51 H51B 108.5 . . ?
N5 C51 H51C 109.5 . . ?
N5 C51 H51D 109.5 . . ?
N5 C51 C52B 110.6(6) . . ?
H51A C51 H51B 107.5 . . ?
H51C C51 H51D 108.1 . . ?
C52A C51 N5 115.2(3) . . ?
C52A C51 H51A 108.5 . . ?
C52A C51 H51B 108.5 . . ?
C52B C51 H51C 109.5 . . ?
C52B C51 H51D 109.5 . . ?
O6 C61 C62 106.9(2) . . ?
O6 C61 H61A 110.4 . . ?
O6 C61 H61B 110.4 . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
O4 C10 N2 120.3(2) . . ?
O4 C10 C9 123.2(2) . . ?
N2 C10 C9 116.5(2) . . ?
C62 C63 H63A 108.5 . . ?
C62 C63 H63B 108.5 . . ?
C62 C63 C64 114.9(3) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
O3 C11 N2 119.8(2) . . ?
O3 C11 C12 123.1(3) . . ?
N2 C11 C12 117.1(2) . . ?
N8 C66 C65 108.9(2) . . ?
N8 C66 C17 122.6(2) . . ?
C65 C66 C17 128.4(2) . . ?
C24 C12 C11 120.5(2) . . ?
C13 C12 C24 119.4(2) . . ?
C13 C12 C11 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C23 C15 C16 116.40(18) . . ?
C14 C15 C23 118.7(2) . . ?
C14 C15 C16 124.8(2) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 C16 C15 114.80(14) . . ?
C22 C16 C17 120.0 . . ?
C17 C16 C15 121.61(14) . . ?
C16 C22 C5 119.52(14) . . ?
C21 C22 C5 118.99(14) . . ?
C21 C22 C16 120.0 . . ?
C22 C21 C2 119.48(15) . . ?
C22 C21 C19 120.0 . . ?
C19 C21 C2 120.50(15) . . ?
C21 C19 C20 121.05(15) . . ?
C18 C19 C20 118.45(15) . . ?
C18 C19 C21 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 C66 120.05(14) . . ?
C18 C17 C66 119.20(14) . . ?
C18 C17 C16 120.0 . . ?
C45 C43 C42 111.6(3) . . ?
C45 C43 H43 108.0 . . ?
C42 C43 H43 108.0 . . ?
C44 C43 C45 110.1(3) . . ?
C44 C43 C42 111.1(3) . . ?
C44 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C64 C63 110.8(2) . . ?
N6 C64 H64A 109.5 . . ?
N6 C64 H64B 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C55A O5A C54A 116.4(3) . . ?
C53 C54A H54A 110.5 . . ?
C53 C54A H54B 110.5 . . ?
O5A C54A C53 106.3(4) . . ?
O5A C54A H54A 110.5 . . ?
O5A C54A H54B 110.5 . . ?
H54A C54A H54B 108.7 . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
O5A C55A C56A 114.2(3) . . ?
O5A C55A C60A 125.7(3) . . ?
C56A C55A C60A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C58A O6 114.60(19) . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A O6 125.39(19) . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C53 C52A H52A 108.0 . . ?
C53 C52A H52B 108.0 . . ?
C51 C52A C53 117.2(3) . . ?
C51 C52A H52A 108.0 . . ?
C51 C52A H52B 108.0 . . ?
H52A C52A H52B 107.2 . . ?
C55B O5B C54B 124.6(13) . . ?
C53 C54B H54C 111.0 . . ?
C53 C54B H54D 111.0 . . ?
O5B C54B C53 104.0(12) . . ?
O5B C54B H54C 111.0 . . ?
O5B C54B H54D 111.0 . . ?
H54C C54B H54D 109.0 . . ?
O5B C55B C60B 118.5(11) . . ?
O5B C55B C56B 121.5(11) . . ?
C60B C55B C56B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
C55B C60B C59B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
O6 C58B C59B 121.0(12) . . ?
O6 C58B C57B 118.9(12) . . ?
C57B C58B C59B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C53 C52B C51 123.2(11) . . ?
C53 C52B H52C 106.5 . . ?
C53 C52B H52D 106.5 . . ?
C51 C52B H52C 106.5 . . ?
C51 C52B H52D 106.5 . . ?
H52C C52B H52D 106.5 . . ?

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
O3 C11 C12 C24 177.6(3) . . . . ?
O3 C11 C12 C13 -1.3(4) . . . . ?
O2 C20 C19 C21 179.6(2) . . . . ?
O2 C20 C19 C18 -8.6(3) . . . . ?
O1 C1 C2 C3 -2.0(4) . . . . ?
O1 C1 C2 C21 174.0(2) . . . . ?
O6 C58A C57A C56A -178.6(4) . . . . ?
O6 C58B C57B C56B 178(2) . . . . ?
N1 C20 C19 C21 -0.5(3) . . . . ?
N1 C20 C19 C18 171.39(17) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
N1 C1 C2 C21 -4.9(4) . . . . ?
N1 C25 C26 C27 178.2(2) . . . . ?
N1 C25 C26 C31 -1.4(3) . . . . ?
N1 C25 C30 C34 0.4(3) . . . . ?
N1 C25 C30 C29 -178.2(2) . . . . ?
N5 C50 C49 N3 -0.4(3) . . . . ?
N5 C50 C49 C7 171.5(2) . . . . ?
N5 C51 C52A C53 75.4(4) . . . . ?
N5 C51 C52B C53 -78.2(13) . . . . ?
N7 N6 C65 C66 0.3(3) . . . . ?
N7 N6 C64 C63 -155.6(3) . . . . ?
N7 N8 C66 C65 0.6(4) . . . . ?
N7 N8 C66 C17 -176.0(2) . . . . ?
N2 C37 C42 C41 -177.88(19) . . . . ?
N2 C37 C42 C43 4.6(2) . . . . ?
N2 C11 C12 C24 -2.8(4) . . . . ?
N2 C11 C12 C13 178.2(2) . . . . ?
N6 N7 N8 C66 -0.4(4) . . . . ?
N6 C65 C66 N8 -0.6(3) . . . . ?
N6 C65 C66 C17 175.8(2) . . . . ?
N4 N5 C50 C49 0.6(3) . . . . ?
N4 N5 C51 C52A -120.8(3) . . . . ?
N4 N5 C51 C52B -63.7(7) . . . . ?
N4 N3 C49 C50 0.0(3) . . . . ?
N4 N3 C49 C7 -172.1(2) . . . . ?
N8 N7 N6 C65 0.1(4) . . . . ?
N8 N7 N6 C64 177.7(3) . . . . ?
N8 C66 C17 C16 131.1(2) . . . . ?
N8 C66 C17 C18 -58.8(3) . . . . ?
C46 C38 C37 N2 -6.4(2) . . . . ?
C46 C38 C37 C42 175.7(2) . . . . ?
C46 C38 C39 C40 -175.8(2) . . . . ?
C36 C34 C30 C25 -115.0(2) . . . . ?
C36 C34 C30 C29 63.6(3) . . . . ?
C65 N6 C64 C63 21.5(4) . . . . ?
C65 C66 C17 C16 -44.8(3) . . . . ?
C65 C66 C17 C18 125.2(3) . . . . ?
C20 N1 C1 O1 178.7(3) . . . . ?
C20 N1 C1 C2 -2.4(4) . . . . ?
C20 N1 C25 C26 -95.0(2) . . . . ?
C20 N1 C25 C30 83.2(2) . . . . ?
C20 C19 C18 C17 -171.95(19) . . . . ?
C50 N5 N4 N3 -0.6(3) . . . . ?
C50 N5 C51 C52A 56.9(4) . . . . ?
C50 N5 C51 C52B 114.0(7) . . . . ?
C62 C63 C64 N6 62.1(3) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C37 C42 C43 -177.5(2) . . . . ?
C37 N2 C10 O4 -2.8(4) . . . . ?
C37 N2 C10 C9 174.79(19) . . . . ?
C37 N2 C11 O3 5.4(4) . . . . ?
C37 N2 C11 C12 -174.2(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C37 C42 C43 C45 -113.8(3) . . . . ?
C37 C42 C43 C44 123.0(3) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C42 C43 C45 68.7(3) . . . . ?
C41 C42 C43 C44 -54.6(3) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C37 N2 177.92(19) . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C47 C46 C38 C37 127.9(2) . . . . ?
C47 C46 C38 C39 -56.4(3) . . . . ?
C1 N1 C20 O2 -175.0(3) . . . . ?
C1 N1 C20 C19 5.0(4) . . . . ?
C1 N1 C25 C26 90.7(2) . . . . ?
C1 N1 C25 C30 -91.1(2) . . . . ?
C1 C2 C3 C4 178.4(3) . . . . ?
C1 C2 C21 C22 -169.00(19) . . . . ?
C1 C2 C21 C19 9.3(3) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
C2 C21 C19 C20 -6.5(2) . . . . ?
C2 C21 C19 C18 -178.28(19) . . . . ?
C3 C2 C21 C22 7.0(3) . . . . ?
C3 C2 C21 C19 -174.7(2) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C22 -5.9(4) . . . . ?
C25 N1 C20 O2 11.2(4) . . . . ?
C25 N1 C20 C19 -168.73(19) . . . . ?
C25 N1 C1 O1 -7.6(4) . . . . ?
C25 N1 C1 C2 171.4(2) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C31 C32 114.4(2) . . . . ?
C25 C26 C31 C33 -120.9(2) . . . . ?
C26 C25 C30 C34 178.6(2) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C32 -65.3(3) . . . . ?
C27 C26 C31 C33 59.5(3) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C34 -178.7(2) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C26 C31 -179.6(2) . . . . ?
C4 C5 C6 C7 -16.7(3) . . . . ?
C4 C5 C6 C23 143.0(2) . . . . ?
C4 C5 C22 C16 -178.81(19) . . . . ?
C4 C5 C22 C21 15.1(3) . . . . ?
C5 C6 C23 C24 -160.32(18) . . . . ?
C5 C6 C23 C15 34.4(2) . . . . ?
C5 C22 C21 C2 -15.7(2) . . . . ?
C5 C22 C21 C19 166.01(19) . . . . ?
C8 C7 C6 C5 158.57(19) . . . . ?
C8 C7 C6 C23 0.0 . . . . ?
C8 C7 C49 N3 158.3(2) . . . . ?
C8 C7 C49 C50 -12.3(3) . . . . ?
C8 C9 C10 O4 -6.5(3) . . . . ?
C8 C9 C10 N2 176.03(18) . . . . ?
C7 C8 C9 C24 0.0 . . . . ?
C7 C8 C9 C10 -174.35(19) . . . . ?
C7 C6 C23 C24 0.0 . . . . ?
C7 C6 C23 C15 -165.24(19) . . . . ?
C6 C5 C22 C16 -3.6(3) . . . . ?
C6 C5 C22 C21 -169.65(15) . . . . ?
C6 C7 C49 N3 -7.9(3) . . . . ?
C6 C7 C49 C50 -178.5(2) . . . . ?
C6 C23 C24 C9 0.0 . . . . ?
C6 C23 C24 C12 -179.7(2) . . . . ?
C6 C23 C15 C14 179.98(19) . . . . ?
C6 C23 C15 C16 -3.2(3) . . . . ?
C23 C24 C9 C8 0.0 . . . . ?
C23 C24 C9 C10 174.2(2) . . . . ?
C23 C24 C12 C11 -173.64(19) . . . . ?
C23 C24 C12 C13 5.3(3) . . . . ?
C23 C15 C16 C22 -32.7(2) . . . . ?
C23 C15 C16 C17 168.69(15) . . . . ?
C24 C23 C15 C14 14.4(3) . . . . ?
C24 C23 C15 C16 -168.73(15) . . . . ?
C24 C9 C10 O4 179.2(2) . . . . ?
C24 C9 C10 N2 1.8(3) . . . . ?
C24 C12 C13 C14 3.5(4) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C8 C7 C49 -166.82(18) . . . . ?
C9 C24 C12 C11 6.6(3) . . . . ?
C9 C24 C12 C13 -174.4(2) . . . . ?
C31 C26 C27 C28 179.7(2) . . . . ?
C35 C34 C30 C25 120.7(2) . . . . ?
C35 C34 C30 C29 -60.7(3) . . . . ?
C49 N3 N4 N5 0.3(3) . . . . ?
C49 C7 C6 C5 -35.9(2) . . . . ?
C49 C7 C6 C23 165.6(2) . . . . ?
C51 N5 N4 N3 177.4(3) . . . . ?
C51 N5 C50 C49 -177.2(3) . . . . ?
C61 O6 C58A C59A 171.1(2) . . . . ?
C61 O6 C58A C57A -10.2(4) . . . . ?
C61 O6 C58B C59B 173.8(7) . . . . ?
C61 O6 C58B C57B -4(2) . . . . ?
C61 C62 C63 C64 -151.4(3) . . . . ?
C10 N2 C37 C38 -82.2(2) . . . . ?
C10 N2 C37 C42 95.7(2) . . . . ?
C10 N2 C11 O3 177.9(3) . . . . ?
C10 N2 C11 C12 -1.7(4) . . . . ?
C63 C62 C61 O6 65.5(3) . . . . ?
C11 N2 C37 C38 90.9(2) . . . . ?
C11 N2 C37 C42 -91.2(2) . . . . ?
C11 N2 C10 O4 -175.3(3) . . . . ?
C11 N2 C10 C9 2.3(4) . . . . ?
C11 C12 C13 C14 -177.5(3) . . . . ?
C12 C24 C9 C8 179.74(19) . . . . ?
C12 C24 C9 C10 -6.1(2) . . . . ?
C12 C13 C14 C15 -3.0(4) . . . . ?
C13 C14 C15 C23 -6.0(4) . . . . ?
C13 C14 C15 C16 177.4(2) . . . . ?
C14 C15 C16 C22 143.9(2) . . . . ?
C14 C15 C16 C17 -14.7(3) . . . . ?
C15 C23 C24 C9 165.62(19) . . . . ?
C15 C23 C24 C12 -14.1(2) . . . . ?
C15 C16 C22 C5 35.1(2) . . . . ?
C15 C16 C22 C21 -158.99(18) . . . . ?
C15 C16 C17 C66 -32.5(2) . . . . ?
C15 C16 C17 C18 157.53(19) . . . . ?
C48 C46 C38 C37 -107.0(2) . . . . ?
C48 C46 C38 C39 68.7(3) . . . . ?
C16 C22 C21 C2 178.30(19) . . . . ?
C16 C22 C21 C19 0.0 . . . . ?
C22 C5 C6 C7 168.53(15) . . . . ?
C22 C5 C6 C23 -31.7(2) . . . . ?
C22 C16 C17 C66 169.99(19) . . . . ?
C22 C16 C17 C18 0.0 . . . . ?
C22 C21 C19 C20 171.74(19) . . . . ?
C22 C21 C19 C18 0.0 . . . . ?
C21 C2 C3 C4 2.4(4) . . . . ?
C21 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C66 -170.07(19) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C22 C5 -165.94(19) . . . . ?
C17 C16 C22 C21 0.0 . . . . ?
C43 C42 C41 C40 177.6(2) . . . . ?
C64 N6 C65 C66 -177.0(3) . . . . ?
O5A C55A C60A C59A -176.5(3) . . . . ?
C54A C53 C52A C51 -57.3(5) . . . . ?
C54A O5A C55A C56A 166.5(3) . . . . ?
C54A O5A C55A C60A -16.8(4) . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
C55A O5A C54A C53 172.8(3) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C55A C60A C59A C58A 0.0 . . . . ?
C60A C59A C58A O6 178.8(3) . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C58A O6 C61 C62 -175.1(3) . . . . ?
C57A C56A C55A O5A 176.9(3) . . . . ?
C57A C56A C55A C60A 0.0 . . . . ?
C52A C53 C54A O5A -69.3(5) . . . . ?
O5B C55B C60B C59B -179.9(15) . . . . ?
O5B C55B C56B C57B 179.9(16) . . . . ?
C54B C53 C52B C51 49.8(18) . . . . ?
C54B O5B C55B C60B 164.8(13) . . . . ?
C54B O5B C55B C56B -15.1(19) . . . . ?
C55B O5B C54B C53 -172.3(12) . . . . ?
C55B C60B C59B C58B 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C60B C59B C58B O6 -178(2) . . . . ?
C60B C59B C58B C57B 0.0 . . . . ?
C59B C58B C57B C56B 0.0 . . . . ?
C58B O6 C61 C62 -172.9(16) . . . . ?
C58B C57B C56B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C52B C53 C54B O5B 52.6(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 580 electrons were 
found in a volume of 1784Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[HCCl3] per Asymmetric Unit 
which account for 580 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.573 0.056 0.250 892.4 289.9 '5 HCCl3'
2 -0.066 -0.056 0.750 892.4 290.0 '5 HCCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'in fomblin on micromount'
_olex2_submission_original_sample_id hydroquinone_PDI_macrocycle
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_full_min 0.840
