#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:43:21 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063301.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063301
loop_
_publ_author_name
'Guseinov, Firudin I.'
'Ovsyannikov, Viacheslav O.'
'Shuvalova, Elena V.'
'Kustov, Leonid M.'
'Kobrakov, Konstantin I.'
'Samigullina, Aida I.'
'Mahmudov, Kamran T.'
_publ_section_title
;
 Unexpected 20-membered macrocycles obtained by the condensation of
 α,α-dihalo-β-oxoaldehydes with diaminofurazan
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12869
_journal_page_last               12872
_journal_paper_doi               10.1039/D4NJ01789G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C44 H27 Br8 Cl4 N16 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H41 Br8 Cl4 N18 O10'
_chemical_formula_weight         1835.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-02-08
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.866(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1145(6)
_cell_length_b                   23.3689(5)
_cell_length_c                   19.3970(5)
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2160
_cell_measurement_theta_min      2.6500
_cell_volume                     7565.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  32.00   0.50    8.00    --  -44.12  39.00 146.00  152
  2  ω    -44.00  32.00   0.50    8.00    --  -44.12  39.00 146.00  152
  3  ω   -120.00 -25.00   0.50    8.00    --  -44.12 -39.00  -7.00  190
  4  ω     25.00 120.00   0.50    8.00    --   44.12  39.00 146.00  190
  5  ω   -172.00 -76.00   0.50   20.00    --  -96.00 -39.00  -7.00  192
  6  ω     98.00 178.00   0.50   20.00    --  117.50  39.00 146.00  160
  7  ω    -86.00 -13.00   0.50    8.00    --  -44.12 125.00 -90.00  146
  8  ω    -86.00 -13.00   0.50    8.00    --  -44.12 125.00 -90.00  146
  9  ω     25.00 120.00   0.50    8.00    --   44.12  39.00 146.00  190
 10  ω    -31.00  44.00   0.50    8.00    --   44.12 -39.00  -7.00  150
 11  ω     34.00  94.00   0.50    8.00    --   44.12-125.00  90.00  120
 12  ω     34.00  94.00   0.50    8.00    --   44.12-125.00-150.00  120
 13  ω    -71.00 -22.00   0.50   20.00    --  -96.00  61.00 -30.00   98
 14  ω    -51.00 -21.00   0.50   20.00    --  -96.00  45.00-150.00   60
 15  ω    -51.00 -21.00   0.50   20.00    --  -96.00  45.00 -60.00   60
 16  ω    -51.00 -21.00   0.50   20.00    --  -96.00  45.00 120.00   60
 17  ω    -51.00 -21.00   0.50   20.00    --  -96.00  45.00 150.00   60
 18  ω     98.00 178.00   0.50   20.00    --  117.50  45.00-120.00  160
 19  ω     45.00 105.00   0.50   20.00    --  117.50 -95.00 -90.00  120
 20  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00 -90.00   52
 21  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00 -60.00   52
 22  ω     98.00 178.00   0.50   20.00    --  117.50  45.00  30.00  160
 23  ω     98.00 178.00   0.50   20.00    --  117.50  45.00  30.00  160
 24  ω     45.00 105.00   0.50   20.00    --  117.50 -95.00 -90.00  120
 25  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00 120.00   52
 26  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00 150.00   52
 27  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00  30.00   52
 28  ω     45.00 105.00   0.50   20.00    --  117.50 -77.00 150.00  120
 29  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00 -30.00   52
 30  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00  60.00   52
 31  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00-150.00   52
 32  ω     86.00 155.00   0.50   20.00    --  117.50  15.00 -30.00  138
 33  ω    128.00 155.00   0.50   20.00    --  117.50  15.00 -30.00   54
 34  ω     99.00 126.00   0.50   20.00    --  117.50  61.00-150.00   54
 35  ω    140.00 178.00   0.50   20.00    --  117.50  61.00-150.00   76
 36  ω     58.00 105.00   0.50   20.00    --  117.50 -77.00-150.00   94
 37  ω     59.00  87.00   0.50   20.00    --  117.50 -95.00 120.00   56
 38  ω     45.00  70.00   0.50   20.00    --  117.50 -61.00  90.00   50
 39  ω    152.00 177.00   0.50   20.00    --  117.50  45.00   0.00   50
 40  ω    109.00 143.00   0.50   20.00    --  117.50  45.00   0.00   68
 41  ω     45.00 103.00   0.50   20.00    --  117.50 -77.00 -30.00  116
 42  ω     51.00  99.00   0.50   20.00    --  117.50 -77.00 -90.00   96
 43  ω     45.00  70.00   0.50   20.00    --  117.50 -61.00-120.00   50
 44  ω     45.00  71.00   0.50   20.00    --  117.50 -61.00   0.00   52
 45  ω     63.00  89.00   0.50   20.00    --  117.50 -77.00-120.00   52
 46  ω     46.00 104.00   0.50   20.00    --  117.50 -95.00  60.00  116
;
_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      -0.0150505000
_diffrn_orient_matrix_UB_12      0.0115218000
_diffrn_orient_matrix_UB_13      0.0716520000
_diffrn_orient_matrix_UB_21      -0.0789601000
_diffrn_orient_matrix_UB_22      0.0307003000
_diffrn_orient_matrix_UB_23      -0.0466930000
_diffrn_orient_matrix_UB_31      -0.0453973000
_diffrn_orient_matrix_UB_32      -0.0571863000
_diffrn_orient_matrix_UB_33      -0.0106095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.005
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         16093
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0776
_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)+(0.1338P)²+5.5487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9627
_reflns_number_total             16093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01789g2.cif
_cod_data_source_block           G-31
_cod_depositor_comments
'Adding full bibliography for 7063299--7063301.cif.'
_cod_database_code               7063301
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Br8Cl4C63N16O8
_chemical_oxdiff_usercomment     G-31
_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.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.446
_platon_squeeze_void_probe_radius 1.20
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C38 \\sim C38A-Cl1A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 O73A-C73A \\sim O73-C73
 with sigma of 0.02
 C73A-N73A \\sim C73-N73
 with sigma of 0.02
 C58A-C57A \\sim C58-C57
 with sigma of 0.02
 O58A-C57A \\sim O58-C57
 with sigma of 0.04
 C58A-O58A \\sim C58-O58
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61A-C62A \\sim C61-C62
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C64-C63 \\sim C63A-C64A
 with sigma of 0.02
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C62-C60 \\sim C60A-C62A
 with sigma of 0.04
 C59-C60 \\sim C60A-C59A
 with sigma of 0.02
 C64-C59 \\sim C59A-C64A
 with sigma of 0.02
 C59-C61 \\sim C61A-C59A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58A-C64A \\sim C58-C64
 with sigma of 0.04
 O58A-C59A \\sim O58-C59
 with sigma of 0.04
 N73A-C74A \\sim N73-C74
 with sigma of 0.02
 N73-C75 \\sim N73A-C75A
 with sigma of 0.02
 C74-C75 \\sim C75A-C74A
 with sigma of 0.04
 C37-C36 \\sim C36A-C37A
 with sigma of 0.02
 C36-C35 \\sim C35A-C36A
 with sigma of 0.02
 C35-C34 \\sim C34-C35A
 with sigma of 0.02
 C40-C39 \\sim C39A-C40A
 with sigma of 0.02
 C35-C40 \\sim C40A-C35A
 with sigma of 0.02
 C62-Cl4 \\sim Cl4A-C62A
 with sigma of 0.02
 C61-Cl4 \\sim C61A-Cl4A
 with sigma of 0.04
 Cl4A-C63A \\sim Cl4-C63
 with sigma of 0.04
3. Restrained planarity
 Cl1A, C34, C35A, C36A, C37A, C38A, C39A, C40A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C59 \\sim C59A \\sim C60 \\sim C60A \\sim C61 \\sim C61A \\sim C62 \\sim C62A
\\sim C63 \\sim C63A \\sim C64 \\sim C64A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C58) \\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O58) \\sim Ueq, Uanis(O58A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(C38) = Uanis(C38A)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(C37) = Uanis(C37A)
Uanis(C39) = Uanis(C39A)
Uanis(Br8A) = Uanis(Br8)
Uanis(Br7) = Uanis(Br7A)
Uanis(C57) = Uanis(C57A)
Uanis(O73A) = Uanis(O73)
Uanis(N73A) = Uanis(N73)
Uanis(C73A) = Uanis(C73)
Uanis(C58) = Uanis(C58A)
Uanis(O58) = Uanis(O58A)
Uanis(C60) = Uanis(C60A)
Uanis(C61A) = Uanis(C61)
Uanis(C62) = Uanis(C62A)
Uanis(C63) = Uanis(C63A)
Uanis(C64) = Uanis(C64A)
Uanis(C74) = Uanis(C74A) = Uanis(C75) = Uanis(C75A)
Uanis(C36) = Uanis(C36A) = Uanis(C35) = Uanis(C35A) = Uanis(C40) = Uanis(C40A)
Uanis(Cl4) = Uanis(Cl4A)
5. Others
 Sof(Cl1A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=1-FVAR(1)
 Sof(Cl1)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(C39)=
 Sof(H39)=Sof(C40)=Sof(H40)=FVAR(1)
 Sof(Br7A)=Sof(Br8A)=Sof(Cl4A)=Sof(O58A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=
 Sof(C64A)=Sof(H64A)=Sof(C63A)=Sof(H63A)=Sof(C62A)=Sof(C61A)=Sof(H61A)=
 Sof(C60A)=Sof(H60A)=1-FVAR(2)
 Sof(Br7)=Sof(Br8)=Sof(Cl4)=Sof(O58)=Sof(C57)=Sof(C58)=Sof(C59)=Sof(C64)=
 Sof(H64)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(C61)=Sof(H61)=Sof(C60)=Sof(H60)=FVAR(2)
 Sof(O73A)=Sof(N73A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(3)
 Sof(O73)=Sof(N73)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C23(H23)
6.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C74A(H74D,H74E,H74F), C75A(H75D,
 H75E,H75F)
6.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N8(H8), N14(H14), N16(H16), N22(H22), N24(H24), N30(H30), N32(H32),
 C36(H36), C36A(H36A), C37(H37), C37A(H37A), C39(H39), C39A(H39A), C40(H40),
 C40A(H40A), C44(H44), C45(H45), C47(H47), C48(H48), C52(H52), C53(H53),
 C55(H55), C56(H56), C64(H64), C63(H63), C61(H61), C60(H60), C64A(H64A),
 C63A(H63A), C61A(H61A), C60A(H60A), C70(H70), C73(H73), C73A(H73A)
6.d Fitted hexagon refined as free rotating group:
 C59(C64,C63,C62,C61,C60), C59A(C64A,C63A,C62A,C61A,C60A)
6.e Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.173
_oxdiff_exptl_absorpt_empirical_full_min 0.488
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'
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
Br1 Br 0.78104(6) 1.00459(4) 0.39417(4) 0.0698(3) Uani 1 1 d . . . . .
Br2 Br 0.59533(5) 0.99277(4) 0.29606(4) 0.0638(2) Uani 1 1 d . . . . .
Br3 Br 0.31874(5) 0.80206(4) 0.16452(4) 0.0605(2) Uani 1 1 d . . . . .
Br4 Br 0.30779(4) 0.66545(3) 0.14319(4) 0.0546(2) Uani 1 1 d . . . . .
Br5 Br 0.61347(6) 0.45455(4) 0.26283(5) 0.0668(2) Uani 1 1 d . . . . .
Br6 Br 0.79490(6) 0.45515(4) 0.37855(4) 0.0720(3) Uani 1 1 d . . . . .
Br7 Br 1.08845(16) 0.78293(13) 0.57440(16) 0.0941(7) Uani 0.680(5) 1 d . . P A 1
Br7A Br 1.0729(4) 0.7905(3) 0.5992(3) 0.0941(7) Uani 0.320(5) 1 d . . P A 2
Br8 Br 1.02706(18) 0.72275(16) 0.41831(17) 0.0867(6) Uani 0.680(5) 1 d . . P A 1
Br8A Br 1.0282(4) 0.7296(4) 0.4440(3) 0.0867(6) Uani 0.320(5) 1 d . . P A 2
Cl1 Cl 0.7967(4) 1.0985(2) 0.0619(3) 0.1115(14) Uani 0.540(4) 1 d D . P B 1
Cl1A Cl 0.7025(5) 1.0967(3) 0.0089(3) 0.1115(14) Uani 0.460(4) 1 d D . P B 2
Cl2 Cl 0.20899(14) 0.77255(11) -0.22605(10) 0.0852(7) Uani 1 1 d . . . . .
Cl3 Cl 0.85450(14) 0.37712(10) 0.05302(11) 0.0772(6) Uani 1 1 d . . . . .
Cl4 Cl 0.948(2) 0.5817(12) 0.7992(15) 0.186(3) Uani 0.680(5) 1 d D U P A 1
Cl4A Cl 0.943(5) 0.573(3) 0.809(3) 0.186(3) Uani 0.320(5) 1 d D U P A 2
O2 O 0.7346(4) 0.6553(3) 0.5329(4) 0.091(2) Uani 1 1 d . . . . .
O3 O 0.8534(4) 0.8709(2) 0.5979(3) 0.0823(18) Uani 1 1 d . . . . .
O9 O 0.5866(3) 0.7747(3) 0.4561(3) 0.0762(17) Uani 1 1 d . . . . .
O17 O 0.4668(3) 0.5723(2) 0.3661(2) 0.0565(12) Uani 1 1 d . . . . .
O34 O 0.7239(4) 0.8878(2) 0.2499(3) 0.0741(15) Uani 1 1 d . . . . .
O42 O 0.4796(3) 0.7326(2) 0.1167(3) 0.0621(13) Uani 1 1 d . . . . .
O50 O 0.7277(3) 0.5720(2) 0.2297(3) 0.0635(13) Uani 1 1 d . . . . .
O58 O 1.0901(7) 0.6389(5) 0.5410(6) 0.096(4) Uani 0.680(5) 1 d D U P A 1
O58A O 1.0919(18) 0.6636(15) 0.5610(18) 0.096(4) Uani 0.320(5) 1 d D U P A 2
N2 N 0.8017(4) 0.8948(3) 0.5307(3) 0.0699(19) Uani 1 1 d . . . . .
N5 N 0.8953(5) 0.8249(3) 0.5850(4) 0.082(2) Uani 1 1 d . . . . .
N6 N 0.7693(4) 0.8710(3) 0.4032(3) 0.0601(16) Uani 1 1 d . . . . .
H6 H 0.789359 0.857536 0.371787 0.072 Uiso 1 1 calc R U . . .
N8 N 0.6281(4) 0.8648(2) 0.3326(3) 0.0589(16) Uani 1 1 d . . . . .
H8 H 0.604337 0.868641 0.283715 0.071 Uiso 1 1 calc R U . . .
N10 N 0.5327(4) 0.7519(3) 0.3895(3) 0.0646(17) Uani 1 1 d . . . . .
N13 N 0.6307(4) 0.8198(3) 0.4424(3) 0.0640(17) Uani 1 1 d . . . . .
N14 N 0.4961(3) 0.7738(2) 0.2622(3) 0.0521(14) Uani 1 1 d . . . . .
H14 H 0.496749 0.798487 0.228193 0.063 Uiso 1 1 calc R U . . .
N16 N 0.4915(3) 0.6728(2) 0.2439(3) 0.0517(13) Uani 1 1 d . . . . .
H16 H 0.518201 0.669560 0.214636 0.062 Uiso 1 1 calc R U . . .
N18 N 0.5377(4) 0.5515(3) 0.3627(3) 0.0569(15) Uani 1 1 d . . . . .
N21 N 0.4394(4) 0.6201(3) 0.3191(3) 0.0542(14) Uani 1 1 d . . . . .
N22 N 0.6221(3) 0.5830(2) 0.3033(3) 0.0475(13) Uani 1 1 d . . . . .
H22 H 0.623190 0.601369 0.264066 0.057 Uiso 1 1 calc R U . . .
N24 N 0.7623(3) 0.5857(3) 0.3857(3) 0.0547(14) Uani 1 1 d . . . . .
H24 H 0.802334 0.585082 0.370730 0.066 Uiso 1 1 calc R U . . .
N26 N 0.8033(5) 0.6830(3) 0.5371(4) 0.080(2) Uani 1 1 d . . . . .
N29 N 0.7101(4) 0.6164(3) 0.4730(4) 0.0740(19) Uani 1 1 d . . . . .
N30 N 0.8912(4) 0.6775(3) 0.4743(4) 0.0684(18) Uani 1 1 d . . . . .
H30 H 0.909156 0.657690 0.445435 0.082 Uiso 1 1 calc R U . . .
N32 N 0.8944(4) 0.7801(3) 0.4748(3) 0.076(2) Uani 1 1 d . . . . .
H32 H 0.888636 0.786064 0.428229 0.092 Uiso 1 1 calc R U . . .
C3 C 0.8104(5) 0.8630(3) 0.4788(4) 0.063(2) Uani 1 1 d . . . . .
C4 C 0.8686(5) 0.8197(3) 0.5117(4) 0.068(2) Uani 1 1 d . . . . .
C7 C 0.6949(4) 0.9008(3) 0.3750(3) 0.0524(16) Uani 1 1 d . . . . .
H7 H 0.684878 0.915118 0.419142 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5416(4) 0.7828(3) 0.3367(3) 0.0518(16) Uani 1 1 d . . . . .
C12 C 0.6021(4) 0.8246(3) 0.3693(3) 0.0531(17) Uani 1 1 d . . . . .
C15 C 0.4479(4) 0.7239(3) 0.2413(3) 0.0497(16) Uani 1 1 d . . . . .
H15 H 0.422753 0.719242 0.278596 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5546(4) 0.5858(3) 0.3185(3) 0.0489(16) Uani 1 1 d . . . . .
C20 C 0.4931(4) 0.6285(3) 0.2909(3) 0.0504(16) Uani 1 1 d . . . . .
C23 C 0.6916(4) 0.5509(3) 0.3498(3) 0.0500(16) Uani 1 1 d . . . . .
H23 H 0.678340 0.533424 0.390618 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8222(5) 0.6615(3) 0.4849(4) 0.0609(19) Uani 1 1 d . . . . .
C28 C 0.7644(4) 0.6199(3) 0.4447(4) 0.0526(16) Uani 1 1 d . . . . .
C31 C 0.9315(5) 0.7279(3) 0.5130(5) 0.070(2) Uani 1 1 d . . . . .
C33 C 0.6970(4) 0.9531(3) 0.3282(4) 0.0504(16) Uani 1 1 d . . . . .
C34 C 0.7163(4) 0.9382(3) 0.2596(3) 0.0524(16) Uani 1 1 d D . . . .
C35 C 0.7337(9) 0.9829(6) 0.2131(7) 0.0542(19) Uani 0.540(4) 1 d D . P B 1
C35A C 0.7128(3) 0.9775(5) 0.1986(6) 0.0542(19) Uani 0.460(4) 1 d D . P B 2
C36 C 0.7242(13) 1.0414(6) 0.2175(9) 0.0542(19) Uani 0.540(4) 1 d D . P B 1
H36 H 0.706348 1.057420 0.253361 0.065 Uiso 0.540(4) 1 calc R U P B 1
C36A C 0.7094(15) 1.0365(7) 0.2029(11) 0.0542(19) Uani 0.460(4) 1 d D . P B 2
H36A H 0.710270 1.052708 0.248116 0.065 Uiso 0.460(4) 1 calc R U P B 2
C37 C 0.7415(11) 1.0756(11) 0.1679(12) 0.062(5) Uani 0.540(4) 1 d D . P B 1
H37 H 0.733723 1.115795 0.168443 0.074 Uiso 0.540(4) 1 calc R U P B 1
C37A C 0.7047(14) 1.0734(14) 0.1457(14) 0.062(5) Uani 0.460(4) 1 d D . P B 2
H37A H 0.695158 1.113112 0.149051 0.074 Uiso 0.460(4) 1 calc R U P B 2
C38 C 0.7684(12) 1.0538(7) 0.1201(9) 0.074(4) Uani 0.540(4) 1 d D . P B 1
C38A C 0.7141(15) 1.0519(8) 0.0847(9) 0.074(4) Uani 0.460(4) 1 d D . P B 2
C39 C 0.7754(15) 0.9979(8) 0.1115(10) 0.096(6) Uani 0.540(4) 1 d D . P B 1
H39 H 0.789600 0.983592 0.072498 0.115 Uiso 0.540(4) 1 calc R U P B 1
C39A C 0.7163(17) 0.9948(9) 0.0780(11) 0.096(6) Uani 0.460(4) 1 d D . P B 2
H39A H 0.714154 0.979041 0.032101 0.115 Uiso 0.460(4) 1 calc R U P B 2
C40 C 0.7614(9) 0.9607(6) 0.1619(7) 0.0542(19) Uani 0.540(4) 1 d D . P B 1
H40 H 0.770769 0.920831 0.160646 0.065 Uiso 0.540(4) 1 calc R U P B 1
C40A C 0.7216(11) 0.9574(7) 0.1367(8) 0.0542(19) Uani 0.460(4) 1 d D . P B 2
H40A H 0.731442 0.917870 0.132930 0.065 Uiso 0.460(4) 1 calc R U P B 2
C41 C 0.3771(4) 0.7330(3) 0.1628(3) 0.0485(15) Uani 1 1 d . . . . .
C42 C 0.4084(4) 0.7371(3) 0.0988(3) 0.0507(16) Uani 1 1 d . . . . .
C43 C 0.3536(4) 0.7469(3) 0.0203(3) 0.0506(16) Uani 1 1 d . . . . .
C44 C 0.2705(5) 0.7499(4) -0.0079(4) 0.0616(19) Uani 1 1 d . . . . .
H44 H 0.242867 0.746304 0.024657 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2289(5) 0.7582(4) -0.0831(4) 0.0623(19) Uani 1 1 d . . . . .
H45 H 0.172092 0.760629 -0.101694 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2644(5) 0.7628(3) -0.1308(4) 0.0602(19) Uani 1 1 d . . . . .
C47 C 0.3451(6) 0.7584(5) -0.1066(4) 0.083(3) Uani 1 1 d . . . . .
H47 H 0.370186 0.760641 -0.141381 0.099 Uiso 1 1 calc R U . . .
C48 C 0.3919(5) 0.7506(4) -0.0297(4) 0.076(2) Uani 1 1 d . . . . .
H48 H 0.448614 0.747996 -0.012176 0.091 Uiso 1 1 calc R U . . .
C49 C 0.7105(4) 0.5011(3) 0.3075(4) 0.0530(16) Uani 1 1 d . . . . .
C50 C 0.7346(4) 0.5209(3) 0.2433(3) 0.0474(15) Uani 1 1 d . . . . .
C51 C 0.7633(4) 0.4820(3) 0.1989(4) 0.0519(16) Uani 1 1 d . . . . .
C52 C 0.7645(5) 0.4221(3) 0.2030(4) 0.0618(19) Uani 1 1 d . . . . .
H52 H 0.745265 0.403352 0.236250 0.074 Uiso 1 1 calc R U . . .
C53 C 0.7931(5) 0.3903(4) 0.1593(4) 0.068(2) Uani 1 1 d . . . . .
H53 H 0.794997 0.349766 0.163200 0.082 Uiso 1 1 calc R U . . .
C54 C 0.8194(5) 0.4175(3) 0.1094(4) 0.0618(19) Uani 1 1 d . . . . .
C55 C 0.8158(5) 0.4768(3) 0.1030(4) 0.066(2) Uani 1 1 d . . . . .
H55 H 0.832420 0.495507 0.068000 0.080 Uiso 1 1 calc R U . . .
C56 C 0.7883(5) 0.5076(3) 0.1472(4) 0.0583(18) Uani 1 1 d . . . . .
H56 H 0.786017 0.548137 0.142557 0.070 Uiso 1 1 calc R U . . .
C57 C 1.0230(9) 0.7207(6) 0.5167(8) 0.061(3) Uani 0.680(5) 1 d D . P A 1
C57A C 1.010(2) 0.7315(14) 0.5382(19) 0.061(3) Uani 0.320(5) 1 d D . P A 2
C58 C 1.0695(8) 0.6618(6) 0.5674(6) 0.043(2) Uani 0.680(5) 1 d D U P A 1
C58A C 1.0636(17) 0.6734(10) 0.5869(13) 0.043(2) Uani 0.320(5) 1 d D U P A 2
C59 C 1.0312(11) 0.6476(8) 0.6215(9) 0.140(8) Uani 0.680(5) 1 d DG U P A 1
C64 C 1.0317(13) 0.6834(7) 0.6790(11) 0.143(7) Uani 0.680(5) 1 d DG U P A 1
H64 H 1.049793 0.721745 0.681326 0.171 Uiso 0.680(5) 1 calc R U P A 1
C63 C 1.0056(13) 0.6630(9) 0.7330(10) 0.126(6) Uani 0.680(5) 1 d DG U P A 1
H63 H 1.005922 0.687398 0.772250 0.152 Uiso 0.680(5) 1 calc R U P A 1
C62 C 0.9791(12) 0.6068(10) 0.7296(9) 0.135(5) Uani 0.680(5) 1 d DG U P A 1
C61 C 0.9786(10) 0.5711(8) 0.6721(10) 0.159(7) Uani 0.680(5) 1 d DG U P A 1
H61 H 0.960464 0.532704 0.669754 0.190 Uiso 0.680(5) 1 calc R U P A 1
C60 C 1.0047(10) 0.5915(7) 0.6181(9) 0.143(6) Uani 0.680(5) 1 d DG U P A 1
H60 H 1.004336 0.567050 0.578830 0.171 Uiso 0.680(5) 1 calc R U P A 1
C59A C 1.033(3) 0.6510(15) 0.643(2) 0.142(11) Uani 0.320(5) 1 d DG U P A 2
C64A C 1.011(3) 0.6857(15) 0.690(2) 0.143(7) Uani 0.320(5) 1 d DG U P A 2
H64A H 1.011819 0.726105 0.685186 0.171 Uiso 0.320(5) 1 calc R U P A 2
C63A C 0.986(3) 0.661(2) 0.743(2) 0.126(6) Uani 0.320(5) 1 d DG U P A 2
H63A H 0.971196 0.684894 0.774686 0.152 Uiso 0.320(5) 1 calc R U P A 2
C62A C 0.985(3) 0.602(2) 0.749(2) 0.135(5) Uani 0.320(5) 1 d DG U P A 2
C61A C 1.007(2) 0.5673(16) 0.702(2) 0.159(7) Uani 0.320(5) 1 d DG U P A 2
H61A H 1.005700 0.526839 0.706467 0.190 Uiso 0.320(5) 1 calc R U P A 2
C60A C 1.031(2) 0.5918(15) 0.649(2) 0.143(6) Uani 0.320(5) 1 d DG U P A 2
H60A H 1.046322 0.568050 0.616966 0.171 Uiso 0.320(5) 1 calc R U P A 2
O70 O 0.5490(4) 0.6096(3) 0.1446(3) 0.093(2) Uani 1 1 d . . . . .
N70 N 0.4836(5) 0.5885(3) 0.0218(3) 0.077(2) Uani 1 1 d . . . . .
C70 C 0.5468(6) 0.6027(4) 0.0817(4) 0.077(2) Uani 1 1 d . . . . .
H70 H 0.595635 0.608041 0.075121 0.093 Uiso 1 1 calc R U . . .
C71 C 0.4870(8) 0.5823(5) -0.0523(5) 0.112(4) Uani 1 1 d . . . . .
H71A H 0.540405 0.593124 -0.049373 0.167 Uiso 1 1 calc R U . . .
H71B H 0.446737 0.607198 -0.088160 0.167 Uiso 1 1 calc R U . . .
H71C H 0.476123 0.542418 -0.068751 0.167 Uiso 1 1 calc R U . . .
C72 C 0.4058(6) 0.5802(5) 0.0256(6) 0.094(3) Uani 1 1 d . . . . .
H72A H 0.411720 0.580881 0.078049 0.140 Uiso 1 1 calc R U . . .
H72B H 0.383766 0.543126 0.003412 0.140 Uiso 1 1 calc R U . . .
H72C H 0.369421 0.610836 -0.001951 0.140 Uiso 1 1 calc R U . . .
O73 O 0.8329(8) 0.7934(5) 0.3132(5) 0.101(3) Uani 0.574(9) 1 d D . P C 1
N73 N 0.7348(18) 0.741(3) 0.2160(17) 0.071(6) Uani 0.574(9) 1 d D . P C 1
C73 C 0.8053(12) 0.7767(8) 0.2478(8) 0.086(4) Uani 0.574(9) 1 d D . P C 1
H73 H 0.831846 0.788001 0.216349 0.103 Uiso 0.574(9) 1 calc R U P C 1
C74 C 0.6882(16) 0.7224(12) 0.2543(11) 0.124(6) Uani 0.574(9) 1 d D . P C 1
H74A H 0.706595 0.741022 0.303408 0.186 Uiso 0.574(9) 1 calc R U P C 1
H74B H 0.632018 0.732315 0.225564 0.186 Uiso 0.574(9) 1 calc R U P C 1
H74C H 0.693255 0.680783 0.261043 0.186 Uiso 0.574(9) 1 calc R U P C 1
C75 C 0.724(2) 0.722(2) 0.1420(16) 0.124(6) Uani 0.574(9) 1 d D . P C 1
H75A H 0.764029 0.740855 0.126863 0.186 Uiso 0.574(9) 1 calc R U P C 1
H75B H 0.731558 0.680469 0.142164 0.186 Uiso 0.574(9) 1 calc R U P C 1
H75C H 0.670321 0.732001 0.106685 0.186 Uiso 0.574(9) 1 calc R U P C 1
O73A O 0.7759(11) 0.7597(7) 0.3337(7) 0.101(3) Uani 0.426(9) 1 d D . P C 2
N73A N 0.757(3) 0.741(5) 0.215(2) 0.071(6) Uani 0.426(9) 1 d D . P C 2
C73A C 0.7287(16) 0.7349(11) 0.2759(10) 0.086(4) Uani 0.426(9) 1 d D . P C 2
H73A H 0.681380 0.715217 0.272197 0.103 Uiso 0.426(9) 1 calc R U P C 2
C74A C 0.8311(18) 0.7636(15) 0.2187(14) 0.124(6) Uani 0.426(9) 1 d D . P C 2
H74D H 0.863725 0.774821 0.270288 0.186 Uiso 0.426(9) 1 calc R U P C 2
H74E H 0.859779 0.734569 0.202195 0.186 Uiso 0.426(9) 1 calc R U P C 2
H74F H 0.820889 0.797140 0.186004 0.186 Uiso 0.426(9) 1 calc R U P C 2
C75A C 0.701(3) 0.722(3) 0.142(2) 0.124(6) Uani 0.426(9) 1 d D . P C 2
H75D H 0.652504 0.706777 0.146717 0.186 Uiso 0.426(9) 1 calc R U P C 2
H75E H 0.686921 0.753975 0.107278 0.186 Uiso 0.426(9) 1 calc R U P C 2
H75F H 0.725810 0.691404 0.123470 0.186 Uiso 0.426(9) 1 calc R U P C 2
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'
Br Br -0.6763 1.2805 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0109
-1 0 0 0.0107
0 0 1 0.0309
0 0 -1 0.0406
0 -1 0 0.0671
0 1 0 0.0774
1 0 -1 0.0340
-1 0 1 0.0272
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
N26 O2 N29 109.9(6) . . ?
N2 O3 N5 110.8(5) . . ?
N10 O9 N13 111.0(5) . . ?
N18 O17 N21 110.1(5) . . ?
C3 N2 O3 104.8(6) . . ?
C4 N5 O3 105.5(6) . . ?
C3 N6 H6 119.5 . . ?
C3 N6 C7 121.1(6) . . ?
C7 N6 H6 119.5 . . ?
C7 N8 H8 120.5 . . ?
C12 N8 H8 120.5 . . ?
C12 N8 C7 119.1(5) . . ?
C11 N10 O9 105.0(6) . . ?
C12 N13 O9 104.7(6) . . ?
C11 N14 H14 120.7 . . ?
C11 N14 C15 118.6(6) . . ?
C15 N14 H14 120.7 . . ?
C15 N16 H16 119.1 . . ?
C20 N16 H16 119.1 . . ?
C20 N16 C15 121.7(6) . . ?
C19 N18 O17 106.0(6) . . ?
C20 N21 O17 105.0(6) . . ?
C19 N22 H22 119.1 . . ?
C19 N22 C23 121.8(5) . . ?
C23 N22 H22 119.1 . . ?
C23 N24 H24 121.4 . . ?
C28 N24 H24 121.4 . . ?
C28 N24 C23 117.2(6) . . ?
C27 N26 O2 106.2(6) . . ?
C28 N29 O2 105.1(6) . . ?
C27 N30 H30 121.8 . . ?
C27 N30 C31 116.5(7) . . ?
C31 N30 H30 121.8 . . ?
C4 N32 H32 120.3 . . ?
C4 N32 C31 119.4(7) . . ?
C31 N32 H32 120.3 . . ?
N2 C3 N6 124.4(7) . . ?
N2 C3 C4 110.4(6) . . ?
N6 C3 C4 125.2(7) . . ?
N5 C4 N32 125.0(7) . . ?
N5 C4 C3 108.5(7) . . ?
N32 C4 C3 126.6(7) . . ?
N6 C7 N8 113.3(6) . . ?
N6 C7 H7 107.1 . . ?
N6 C7 C33 112.3(6) . . ?
N8 C7 H7 107.1 . . ?
N8 C7 C33 109.7(5) . . ?
C33 C7 H7 107.1 . . ?
N10 C11 N14 122.0(6) . . ?
N10 C11 C12 109.8(5) . . ?
N14 C11 C12 128.2(6) . . ?
N8 C12 C11 127.0(6) . . ?
N13 C12 N8 123.4(6) . . ?
N13 C12 C11 109.6(6) . . ?
N14 C15 N16 114.1(6) . . ?
N14 C15 H15 106.6 . . ?
N14 C15 C41 110.2(5) . . ?
N16 C15 H15 106.6 . . ?
N16 C15 C41 112.3(5) . . ?
C41 C15 H15 106.6 . . ?
N18 C19 N22 125.2(6) . . ?
N18 C19 C20 109.1(6) . . ?
N22 C19 C20 125.7(6) . . ?
N16 C20 C19 125.8(6) . . ?
N21 C20 N16 124.5(7) . . ?
N21 C20 C19 109.7(6) . . ?
N22 C23 N24 113.7(6) . . ?
N22 C23 H23 106.7 . . ?
N22 C23 C49 112.5(5) . . ?
N24 C23 H23 106.7 . . ?
N24 C23 C49 110.1(6) . . ?
C49 C23 H23 106.7 . . ?
N26 C27 N30 122.5(7) . . ?
N26 C27 C28 109.5(7) . . ?
N30 C27 C28 128.0(7) . . ?
N24 C28 C27 128.8(7) . . ?
N29 C28 N24 122.0(7) . . ?
N29 C28 C27 109.2(6) . . ?
N30 C31 N32 112.5(6) . . ?
N30 C31 C57 103.8(8) . . ?
N32 C31 C57 111.7(8) . . ?
C57A C31 N30 120.2(17) . . ?
C57A C31 N32 110.8(15) . . ?
Br2 C33 Br1 108.4(3) . . ?
C7 C33 Br1 107.1(4) . . ?
C7 C33 Br2 109.5(5) . . ?
C7 C33 C34 113.4(6) . . ?
C34 C33 Br1 108.7(5) . . ?
C34 C33 Br2 109.7(4) . . ?
O34 C34 C33 115.7(6) . . ?
O34 C34 C35 121.6(9) . . ?
O34 C34 C35A 116.9(6) . . ?
C35 C34 C33 122.4(8) . . ?
C35A C34 C33 126.5(5) . . ?
C36 C35 C34 126.5(12) . . ?
C40 C35 C34 113.3(11) . . ?
C40 C35 C36 120.3(13) . . ?
C36A C35A C34 124.1(10) . . ?
C40A C35A C34 120.6(10) . . ?
C40A C35A C36A 114.9(14) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 118(2) . . ?
C37 C36 H36 121.2 . . ?
C35A C36A H36A 117.8 . . ?
C37A C36A C35A 124(2) . . ?
C37A C36A H36A 117.8 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121(2) . . ?
C38 C37 H37 119.4 . . ?
C36A C37A H37A 120.7 . . ?
C38A C37A C36A 119(3) . . ?
C38A C37A H37A 120.7 . . ?
C37 C38 Cl1 120.5(14) . . ?
C37 C38 C39 123.5(16) . . ?
C39 C38 Cl1 116.0(12) . . ?
C37A C38A Cl1A 119.8(17) . . ?
C39A C38A Cl1A 120.7(13) . . ?
C39A C38A C37A 118.2(18) . . ?
C38 C39 H39 121.0 . . ?
C38 C39 C40 118.0(14) . . ?
C40 C39 H39 121.0 . . ?
C38A C39A H39A 118.9 . . ?
C38A C39A C40A 122.2(16) . . ?
C40A C39A H39A 118.9 . . ?
C35 C40 C39 119.1(13) . . ?
C35 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C35A C40A C39A 120.5(15) . . ?
C35A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
Br3 C41 Br4 111.2(3) . . ?
C15 C41 Br3 109.8(4) . . ?
C15 C41 Br4 107.4(4) . . ?
C42 C41 Br3 109.4(5) . . ?
C42 C41 Br4 107.5(4) . . ?
C42 C41 C15 111.5(5) . . ?
O42 C42 C41 116.6(6) . . ?
O42 C42 C43 121.7(6) . . ?
C43 C42 C41 121.7(6) . . ?
C44 C43 C42 127.2(6) . . ?
C44 C43 C48 118.6(6) . . ?
C48 C43 C42 114.1(7) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(7) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(8) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 Cl2 121.1(6) . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 Cl2 118.5(6) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 119.0(8) . . ?
C43 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
Br6 C49 Br5 109.3(3) . . ?
C23 C49 Br5 108.0(5) . . ?
C23 C49 Br6 108.5(4) . . ?
C23 C49 C50 113.3(6) . . ?
C50 C49 Br5 107.3(4) . . ?
C50 C49 Br6 110.4(5) . . ?
O50 C50 C49 115.5(6) . . ?
O50 C50 C51 120.4(6) . . ?
C51 C50 C49 124.1(6) . . ?
C52 C51 C50 125.5(6) . . ?
C56 C51 C50 116.4(6) . . ?
C56 C51 C52 118.1(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(7) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 Cl3 119.9(6) . . ?
C53 C54 C55 120.0(7) . . ?
C55 C54 Cl3 120.0(6) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(7) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 H56 118.9 . . ?
C55 C56 C51 122.1(7) . . ?
C55 C56 H56 118.9 . . ?
Br7 C57 Br8 107.6(7) . . ?
C31 C57 Br7 109.2(8) . . ?
C31 C57 Br8 112.3(8) . . ?
C31 C57 C58 111.8(10) . . ?
C58 C57 Br7 102.6(9) . . ?
C58 C57 Br8 112.8(8) . . ?
Br7A C57A Br8A 108.9(18) . . ?
C31 C57A Br7A 125.4(19) . . ?
C31 C57A Br8A 102(2) . . ?
C31 C57A C58A 117(3) . . ?
C58A C57A Br7A 99(2) . . ?
C58A C57A Br8A 103.4(15) . . ?
O58 C58 C57 111.5(12) . . ?
O58 C58 C59 131.4(15) . . ?
C59 C58 C57 108.8(11) . . ?
O58A C58A C57A 103(3) . . ?
O58A C58A C59A 142(3) . . ?
C59A C58A C57A 113(2) . . ?
C64 C59 C58 124.5(11) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 C58 114.8(11) . . ?
C59 C64 H64 120.0 . . ?
C59 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 Cl4 119.2(11) . . ?
C61 C62 Cl4 120.8(11) . . ?
C61 C62 C63 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C64A C59A C58A 123.7(18) . . ?
C64A C59A C60A 120.0 . . ?
C60A C59A C58A 116.2(18) . . ?
C59A C64A H64A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C62A Cl4A 118.5(18) . . ?
C63A C62A C61A 120.0 . . ?
C61A C62A Cl4A 121.0(17) . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C70 N70 C71 122.4(8) . . ?
C70 N70 C72 121.0(7) . . ?
C72 N70 C71 116.5(8) . . ?
O70 C70 N70 126.7(9) . . ?
O70 C70 H70 116.7 . . ?
N70 C70 H70 116.7 . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 N73 C73 124.6(18) . . ?
C74 N73 C75 124(3) . . ?
C75 N73 C73 111(3) . . ?
O73 C73 N73 124(2) . . ?
O73 C73 H73 117.9 . . ?
N73 C73 H73 117.9 . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C75 H75A 109.5 . . ?
N73 C75 H75B 109.5 . . ?
N73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74A N73A C73A 128(3) . . ?
C74A N73A C75A 117(3) . . ?
C75A N73A C73A 115(4) . . ?
O73A C73A N73A 110(3) . . ?
O73A C73A H73A 124.9 . . ?
N73A C73A H73A 124.9 . . ?
N73A C74A H74D 109.5 . . ?
N73A C74A H74E 109.5 . . ?
N73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
N73A C75A H75D 109.5 . . ?
N73A C75A H75E 109.5 . . ?
N73A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
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
Br1 C33 1.972(7) . ?
Br2 C33 1.936(7) . ?
Br3 C41 1.937(7) . ?
Br4 C41 1.960(7) . ?
Br5 C49 1.960(7) . ?
Br6 C49 1.938(7) . ?
Br7 C57 1.935(18) . ?
Br7A C57A 1.88(4) . ?
Br8 C57 1.939(13) . ?
Br8A C57A 1.98(3) . ?
Cl1 C38 1.753(13) . ?
Cl1A C38A 1.750(14) . ?
Cl2 C46 1.741(7) . ?
Cl3 C54 1.740(7) . ?
Cl4 C62 1.758(11) . ?
Cl4A C62A 1.753(16) . ?
O2 N26 1.376(9) . ?
O2 N29 1.406(8) . ?
O3 N2 1.392(7) . ?
O3 N5 1.394(9) . ?
O9 N10 1.387(7) . ?
O9 N13 1.409(8) . ?
O17 N18 1.398(8) . ?
O17 N21 1.406(7) . ?
O34 C34 1.208(8) . ?
O42 C42 1.203(8) . ?
O50 C50 1.219(8) . ?
O58 C58 0.914(13) . ?
O58A C58A 0.88(2) . ?
N2 C3 1.309(10) . ?
N5 C4 1.318(9) . ?
N6 H6 0.8800 . ?
N6 C3 1.375(9) . ?
N6 C7 1.424(9) . ?
N8 H8 0.8800 . ?
N8 C7 1.439(8) . ?
N8 C12 1.369(9) . ?
N10 C11 1.315(9) . ?
N13 C12 1.311(8) . ?
N14 H14 0.8800 . ?
N14 C11 1.373(8) . ?
N14 C15 1.417(8) . ?
N16 H16 0.8800 . ?
N16 C15 1.422(8) . ?
N16 C20 1.373(8) . ?
N18 C19 1.295(8) . ?
N21 C20 1.304(9) . ?
N22 H22 0.8800 . ?
N22 C19 1.365(9) . ?
N22 C23 1.443(8) . ?
N24 H24 0.8800 . ?
N24 C23 1.447(9) . ?
N24 C28 1.384(8) . ?
N26 C27 1.291(10) . ?
N29 C28 1.301(10) . ?
N30 H30 0.8800 . ?
N30 C27 1.395(10) . ?
N30 C31 1.435(10) . ?
N32 H32 0.8800 . ?
N32 C4 1.359(11) . ?
N32 C31 1.450(10) . ?
C3 C4 1.420(11) . ?
C7 H7 1.0000 . ?
C7 C33 1.532(9) . ?
C11 C12 1.420(10) . ?
C15 H15 1.0000 . ?
C15 C41 1.578(9) . ?
C19 C20 1.436(10) . ?
C23 H23 1.0000 . ?
C23 C49 1.536(9) . ?
C27 C28 1.420(10) . ?
C31 C57 1.639(16) . ?
C31 C57A 1.32(4) . ?
C33 C34 1.542(10) . ?
C34 C35 1.491(14) . ?
C34 C35A 1.480(15) . ?
C35 C36 1.387(14) . ?
C35 C40 1.375(14) . ?
C35A C36A 1.384(15) . ?
C35A C40A 1.355(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(15) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.382(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.31(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.36(4) . ?
C38 C39 1.329(18) . ?
C38A C39A 1.344(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(17) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.408(18) . ?
C40 H40 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C42 1.554(9) . ?
C42 C43 1.478(9) . ?
C43 C44 1.389(10) . ?
C43 C48 1.397(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.321(10) . ?
C46 C47 1.354(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.413(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.541(9) . ?
C50 C51 1.479(9) . ?
C51 C52 1.404(10) . ?
C51 C56 1.386(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(11) . ?
C54 C55 1.391(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.353(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.711(13) . ?
C57A C58A 1.72(2) . ?
C58 C59 1.503(13) . ?
C58A C59A 1.491(18) . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C59A C64A 1.3900 . ?
C59A C60A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C62A 1.3900 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
O70 C70 1.214(9) . ?
N70 C70 1.318(11) . ?
N70 C71 1.469(10) . ?
N70 C72 1.454(12) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O73 C73 1.232(15) . ?
N73 C73 1.45(4) . ?
N73 C74 1.39(5) . ?
N73 C75 1.44(2) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O73A C73A 1.257(18) . ?
N73A C73A 1.46(4) . ?
N73A C74A 1.42(5) . ?
N73A C75A 1.45(2) . ?
C73A H73A 0.9500 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 O34 0.88 2.31 2.789(8) 114.5 . yes
N6 H6 O73 0.88 2.20 3.039(13) 158.0 . yes
N6 H6 O73A 0.88 2.39 2.954(17) 122.5 . yes
N16 H16 O42 0.88 2.29 2.770(7) 114.3 . yes
N16 H16 O70 0.88 2.17 2.923(8) 143.0 . yes
N22 H22 O50 0.88 2.34 2.808(7) 113.3 . yes
N22 H22 O70 0.88 2.19 2.907(7) 138.3 . yes
N32 H32 O73 0.88 2.07 2.908(11) 159.2 . yes
N32 H32 O73A 0.88 2.24 2.786(15) 120.3 . yes
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
Br1 C33 C34 O34 121.8(6) . . . . ?
Br1 C33 C34 C35 -51.4(10) . . . . ?
Br1 C33 C34 C35A -69.2(5) . . . . ?
Br2 C33 C34 O34 -119.9(6) . . . . ?
Br2 C33 C34 C35 66.9(10) . . . . ?
Br2 C33 C34 C35A 49.1(6) . . . . ?
Br3 C41 C42 O42 122.3(6) . . . . ?
Br3 C41 C42 C43 -57.0(7) . . . . ?
Br4 C41 C42 O42 -116.8(6) . . . . ?
Br4 C41 C42 C43 63.9(7) . . . . ?
Br5 C49 C50 O50 111.9(6) . . . . ?
Br5 C49 C50 C51 -67.2(7) . . . . ?
Br6 C49 C50 O50 -129.1(6) . . . . ?
Br6 C49 C50 C51 51.8(8) . . . . ?
Br7 C57 C58 O58 -115.6(14) . . . . ?
Br7 C57 C58 C59 92.3(12) . . . . ?
Br7A C57A C58A O58A -100(4) . . . . ?
Br7A C57A C58A C59A 93(3) . . . . ?
Br8 C57 C58 O58 -0.2(19) . . . . ?
Br8 C57 C58 C59 -152.3(11) . . . . ?
Br8A C57A C58A O58A 12(4) . . . . ?
Br8A C57A C58A C59A -155(2) . . . . ?
Cl1 C38 C39 C40 173.6(16) . . . . ?
Cl1A C38A C39A C40A -176.8(19) . . . . ?
Cl2 C46 C47 C48 179.9(8) . . . . ?
Cl3 C54 C55 C56 180.0(7) . . . . ?
Cl4 C62 C61 C60 -179(2) . . . . ?
Cl4A C62A C61A C60A 172(5) . . . . ?
O2 N26 C27 N30 -177.0(7) . . . . ?
O2 N26 C27 C28 1.2(9) . . . . ?
O2 N29 C28 N24 177.4(7) . . . . ?
O2 N29 C28 C27 -1.3(9) . . . . ?
O3 N2 C3 N6 179.1(8) . . . . ?
O3 N2 C3 C4 -1.4(10) . . . . ?
O3 N5 C4 N32 179.3(9) . . . . ?
O3 N5 C4 C3 0.6(10) . . . . ?
O9 N10 C11 N14 -178.2(7) . . . . ?
O9 N10 C11 C12 1.1(8) . . . . ?
O9 N13 C12 N8 178.7(7) . . . . ?
O9 N13 C12 C11 -0.7(8) . . . . ?
O17 N18 C19 N22 175.7(6) . . . . ?
O17 N18 C19 C20 -1.7(7) . . . . ?
O17 N21 C20 N16 -177.1(6) . . . . ?
O17 N21 C20 C19 1.0(7) . . . . ?
O34 C34 C35 C36 177.4(12) . . . . ?
O34 C34 C35 C40 -2.2(17) . . . . ?
O34 C34 C35A C36A -175.7(14) . . . . ?
O34 C34 C35A C40A -2.9(10) . . . . ?
O42 C42 C43 C44 176.4(8) . . . . ?
O42 C42 C43 C48 -0.5(11) . . . . ?
O50 C50 C51 C52 -171.8(7) . . . . ?
O50 C50 C51 C56 5.8(10) . . . . ?
O58 C58 C59 C64 152.6(17) . . . . ?
O58 C58 C59 C60 -18(2) . . . . ?
O58A C58A C59A C64A 158(6) . . . . ?
O58A C58A C59A C60A -19(8) . . . . ?
N2 O3 N5 C4 -1.5(10) . . . . ?
N2 C3 C4 N5 0.6(11) . . . . ?
N2 C3 C4 N32 -178.1(9) . . . . ?
N5 O3 N2 C3 1.8(9) . . . . ?
N6 C3 C4 N5 -180.0(8) . . . . ?
N6 C3 C4 N32 1.3(15) . . . . ?
N6 C7 C33 Br1 -60.1(6) . . . . ?
N6 C7 C33 Br2 -177.4(4) . . . . ?
N6 C7 C33 C34 59.8(7) . . . . ?
N8 C7 C33 Br1 173.0(5) . . . . ?
N8 C7 C33 Br2 55.7(7) . . . . ?
N8 C7 C33 C34 -67.1(8) . . . . ?
N10 O9 N13 C12 1.5(8) . . . . ?
N10 C11 C12 N8 -179.7(7) . . . . ?
N10 C11 C12 N13 -0.3(9) . . . . ?
N13 O9 N10 C11 -1.6(8) . . . . ?
N14 C11 C12 N8 -0.4(13) . . . . ?
N14 C11 C12 N13 179.0(7) . . . . ?
N14 C15 C41 Br3 -53.3(6) . . . . ?
N14 C15 C41 Br4 -174.3(4) . . . . ?
N14 C15 C41 C42 68.2(7) . . . . ?
N16 C15 C41 Br3 178.3(5) . . . . ?
N16 C15 C41 Br4 57.3(6) . . . . ?
N16 C15 C41 C42 -60.2(7) . . . . ?
N18 O17 N21 C20 -2.0(6) . . . . ?
N18 C19 C20 N16 178.5(6) . . . . ?
N18 C19 C20 N21 0.5(8) . . . . ?
N21 O17 N18 C19 2.4(6) . . . . ?
N22 C19 C20 N16 1.1(10) . . . . ?
N22 C19 C20 N21 -176.9(6) . . . . ?
N22 C23 C49 Br5 -53.7(6) . . . . ?
N22 C23 C49 Br6 -172.1(5) . . . . ?
N22 C23 C49 C50 64.9(8) . . . . ?
N24 C23 C49 Br5 178.3(4) . . . . ?
N24 C23 C49 Br6 59.9(6) . . . . ?
N24 C23 C49 C50 -63.0(7) . . . . ?
N26 O2 N29 C28 2.0(9) . . . . ?
N26 C27 C28 N24 -178.4(7) . . . . ?
N26 C27 C28 N29 0.1(10) . . . . ?
N29 O2 N26 C27 -2.0(10) . . . . ?
N30 C27 C28 N24 -0.3(13) . . . . ?
N30 C27 C28 N29 178.2(8) . . . . ?
N30 C31 C57 Br7 -175.7(6) . . . . ?
N30 C31 C57 Br8 65.1(10) . . . . ?
N30 C31 C57 C58 -62.9(11) . . . . ?
N30 C31 C57A Br7A -172.6(13) . . . . ?
N30 C31 C57A Br8A 64.1(18) . . . . ?
N30 C31 C57A C58A -47(3) . . . . ?
N32 C31 C57 Br7 62.9(9) . . . . ?
N32 C31 C57 Br8 -56.4(11) . . . . ?
N32 C31 C57 C58 175.7(9) . . . . ?
N32 C31 C57A Br7A 53(2) . . . . ?
N32 C31 C57A Br8A -69.9(17) . . . . ?
N32 C31 C57A C58A 178.6(17) . . . . ?
C3 N6 C7 N8 -113.4(7) . . . . ?
C3 N6 C7 C33 121.7(7) . . . . ?
C4 N32 C31 N30 123.0(9) . . . . ?
C4 N32 C31 C57 -120.8(10) . . . . ?
C4 N32 C31 C57A -99.3(18) . . . . ?
C7 N6 C3 N2 -22.6(12) . . . . ?
C7 N6 C3 C4 158.1(8) . . . . ?
C7 N8 C12 N13 5.7(11) . . . . ?
C7 N8 C12 C11 -175.0(7) . . . . ?
C7 C33 C34 O34 2.8(9) . . . . ?
C7 C33 C34 C35 -170.4(9) . . . . ?
C7 C33 C34 C35A 171.8(4) . . . . ?
C11 N14 C15 N16 -75.3(8) . . . . ?
C11 N14 C15 C41 157.3(6) . . . . ?
C12 N8 C7 N6 71.0(9) . . . . ?
C12 N8 C7 C33 -162.7(6) . . . . ?
C15 N14 C11 N10 -10.8(11) . . . . ?
C15 N14 C11 C12 170.1(7) . . . . ?
C15 N16 C20 N21 21.8(10) . . . . ?
C15 N16 C20 C19 -155.9(6) . . . . ?
C15 C41 C42 O42 0.6(9) . . . . ?
C15 C41 C42 C43 -178.7(6) . . . . ?
C19 N22 C23 N24 -117.2(7) . . . . ?
C19 N22 C23 C49 116.8(7) . . . . ?
C20 N16 C15 N14 117.9(7) . . . . ?
C20 N16 C15 C41 -115.8(7) . . . . ?
C23 N22 C19 N18 -16.6(10) . . . . ?
C23 N22 C19 C20 160.4(6) . . . . ?
C23 N24 C28 N29 8.0(10) . . . . ?
C23 N24 C28 C27 -173.7(7) . . . . ?
C23 C49 C50 O50 -7.2(9) . . . . ?
C23 C49 C50 C51 173.8(6) . . . . ?
C27 N30 C31 N32 -80.6(10) . . . . ?
C27 N30 C31 C57 158.5(7) . . . . ?
C27 N30 C31 C57A 146.0(16) . . . . ?
C28 N24 C23 N22 73.4(7) . . . . ?
C28 N24 C23 C49 -159.3(6) . . . . ?
C31 N30 C27 N26 -13.4(12) . . . . ?
C31 N30 C27 C28 168.7(7) . . . . ?
C31 N32 C4 N5 22.8(14) . . . . ?
C31 N32 C4 C3 -158.7(8) . . . . ?
C31 C57 C58 O58 127.5(15) . . . . ?
C31 C57 C58 C59 -24.6(16) . . . . ?
C31 C57A C58A O58A 122(4) . . . . ?
C31 C57A C58A C59A -45(4) . . . . ?
C33 C34 C35 C36 -9.8(17) . . . . ?
C33 C34 C35 C40 170.6(10) . . . . ?
C33 C34 C35A C36A 15.4(14) . . . . ?
C33 C34 C35A C40A -171.8(11) . . . . ?
C34 C35 C36 C37 -178.1(16) . . . . ?
C34 C35 C40 C39 176.2(15) . . . . ?
C34 C35A C36A C37A -178.8(17) . . . . ?
C34 C35A C40A C39A 178.4(16) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C35A C36A C37A C38A -9(4) . . . . ?
C36 C35 C40 C39 -3(2) . . . . ?
C36 C37 C38 Cl1 -175.5(15) . . . . ?
C36 C37 C38 C39 5(3) . . . . ?
C36A C35A C40A C39A -8(2) . . . . ?
C36A C37A C38A Cl1A 176.1(18) . . . . ?
C36A C37A C38A C39A 9(4) . . . . ?
C37 C38 C39 C40 -7(3) . . . . ?
C37A C38A C39A C40A -10(4) . . . . ?
C38 C39 C40 C35 6(3) . . . . ?
C38A C39A C40A C35A 10(4) . . . . ?
C40 C35 C36 C37 1(2) . . . . ?
C40A C35A C36A C37A 8(3) . . . . ?
C41 C42 C43 C44 -4.3(12) . . . . ?
C41 C42 C43 C48 178.8(7) . . . . ?
C42 C43 C44 C45 -178.7(8) . . . . ?
C42 C43 C48 C47 178.4(9) . . . . ?
C43 C44 C45 C46 0.8(13) . . . . ?
C44 C43 C48 C47 1.2(14) . . . . ?
C44 C45 C46 Cl2 179.4(7) . . . . ?
C44 C45 C46 C47 1.2(14) . . . . ?
C45 C46 C47 C48 -1.9(15) . . . . ?
C46 C47 C48 C43 0.7(16) . . . . ?
C48 C43 C44 C45 -1.9(12) . . . . ?
C49 C50 C51 C52 7.3(11) . . . . ?
C49 C50 C51 C56 -175.2(7) . . . . ?
C50 C51 C52 C53 -179.5(8) . . . . ?
C50 C51 C56 C55 -179.9(7) . . . . ?
C51 C52 C53 C54 -1.6(13) . . . . ?
C52 C51 C56 C55 -2.2(12) . . . . ?
C52 C53 C54 Cl3 -179.2(7) . . . . ?
C52 C53 C54 C55 -0.7(13) . . . . ?
C53 C54 C55 C56 1.6(12) . . . . ?
C54 C55 C56 C51 -0.1(13) . . . . ?
C56 C51 C52 C53 3.0(11) . . . . ?
C57 C58 C59 C64 -62.8(15) . . . . ?
C57 C58 C59 C60 126.7(12) . . . . ?
C57A C58A C59A C64A -43(4) . . . . ?
C57A C58A C59A C60A 140(3) . . . . ?
C58 C59 C64 C63 -170.1(16) . . . . ?
C58 C59 C60 C61 171.0(15) . . . . ?
C58A C59A C64A C63A -177(4) . . . . ?
C58A C59A C60A C61A 177(4) . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C64 C63 C62 Cl4 179.1(19) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C59A C64A C63A C62A 0.0 . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C64A C63A C62A Cl4A -172(4) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C63A C62A C61A C60A 0.0 . . . . ?
C62A C61A C60A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C71 N70 C70 O70 178.8(10) . . . . ?
C72 N70 C70 O70 0.9(16) . . . . ?
C74 N73 C73 O73 2(8) . . . . ?
C75 N73 C73 O73 -172(4) . . . . ?
C74A N73A C73A O73A 8(11) . . . . ?
C75A N73A C73A O73A -171(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.005 387 120 ' '
2 0.000 0.000 0.495 387 120 ' '
3 0.500 0.500 0.500 198 76 ' '
4 0.500 0.000 1.000 198 76 ' '
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
0.9998 -0.0006 -0.0009 -0.0151 -0.0789 -0.0453
-0.9998 0.0006 0.0009 0.0151 0.0789 0.0453
0.0021 -0.0009 0.9987 0.0715 -0.0468 -0.0106
-0.0021 0.0009 -0.9987 -0.0715 0.0468 0.0106
-0.0005 -0.9995 -0.0005 -0.0115 -0.0306 0.0572
0.0005 0.9995 0.0005 0.0115 0.0306 -0.0572
0.9977 0.0004 -0.9996 -0.0866 -0.0321 -0.0347
-0.9977 -0.0004 0.9996 0.0866 0.0321 0.0347
