#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:04:34 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569162.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_1569162
loop_
_publ_author_name
'Perera, Tharushi A.'
'Taylor, William V.'
'Gildner, M. Brenton'
'Reinheimer, Eric W.'
'Ito, Sho'
'Nelson, Anna'
'Yost, Shane R.'
'Hudnall, Todd W.'
_publ_section_title
;
 Photochemical reactions of a diamidocarbene: cyclopropanation of
 bromonaphthalene, addition to pyridine, and activation of sp³
 C-H bonds.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              7867
_journal_page_last               7874
_journal_paper_doi               10.1039/d2sc05122b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C58 H63 Br N4 O4'
_chemical_formula_sum            'C58 H63 Br N4 O4'
_chemical_formula_weight         960.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.89710(10)
_cell_length_b                   23.3372(2)
_cell_length_c                   33.3618(3)
_cell_measurement_reflns_used    22348
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9920
_cell_measurement_theta_min      3.5170
_cell_volume                     11587.68(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.1d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.1d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.1d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  45.00   0.50    1.96    --   46.72 -19.00   0.00  118
  2  ω     28.00  98.00   0.50    7.83    --   99.96 -94.00   0.00  140
  3  ω     31.00  57.00   0.50    7.83    --   99.96 -30.00   0.00   52
  4  ω     26.00  54.00   0.50    7.83    --   99.96 -30.00  60.00   56
  5  ω     23.00  55.00   0.50    7.83    --   99.96 -30.00 120.00   64
  6  ω     25.00  51.00   0.50    7.83    --   99.96 -15.00 120.00   52
  7  ω     23.00  79.00   0.50    7.83    --   99.96 -45.00  60.00  112
  8  ω     25.00  50.00   0.50    7.83    --   99.96 -15.00   0.00   50
  9  ω     25.00  57.00   0.50    7.83    --   99.96 -30.00 -60.00   64
 10  ω     22.00  56.00   0.50    7.83    --   99.96 -30.00-120.00   68
 11  ω     22.00  54.00   0.50    7.83    --   99.96 -15.00 -90.00   64
 12  ω     29.00  54.00   0.50    7.83    --   99.96 -15.00-120.00   50
 13  ω     19.00  44.00   0.50    7.83    --   99.96 -15.00-150.00   50
 14  ω     68.00 113.00   0.50    7.83    --   99.96-111.00-180.00   90
 15  ω     17.00  43.00   0.50    7.83    --   99.96 -15.00  30.00   52
 16  ω     17.00  50.00   0.50    7.83    --   99.96 -15.00  90.00   66
 17  ω     20.00 112.00   0.50    7.83    --   99.96-111.00  60.00  184
 18  ω    -32.00  94.00   0.50    1.96    --   46.72   0.00-120.00  252
 19  ω    -68.00 -21.00   0.50    7.83    --  -84.50  61.00-180.00   94
 20  ω   -126.00 -86.00   0.50    1.96    --  -46.72 -99.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31898
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         5.841
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.1d (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10182
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0518
_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)+(0.0567P)²+25.9344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9552
_reflns_number_total             10182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05122b2.cif
_cod_data_source_block           proc_notwin
_cod_depositor_comments
'Adding full bibliography for 1569160--1569162.cif.'
_cod_database_code               1569162
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5B \\sim C3A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C5A \\sim C2B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C11A \\sim C8B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C9A \\sim C10B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C10B \\sim C9B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C12A) = Uanis(C6B)
Uanis(C6A) = Uanis(C3B)
3. Rigid body (RIGU) restrains
 Br1A, C5A, C3A, C2A, C12A, C7A, C6A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Br1A(0.5) Br1B(0.5) C2B(0.5) H2B(0.5) C5B(0.5) H5B(0.5) C3B(0.5)
 H3B(0.5) C6B(0.5) H6B(0.5) C12B(0.5) C7B(0.5) C11B(0.5) C8B(0.5) H8B(0.5)
 C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C5A(0.5) H5A(0.5) C3A(0.5) H3A(0.5)
 C2A(0.5) H2A(0.5) C12A(0.5) C7A(0.5) C6A(0.5) H6A(0.5) C8A(0.5) H8A(0.5)
 C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5)
5.a Ternary CH refined with riding coordinates:
 C2B(H2B), C5B(H5B), C3B(H3B), C6B(H6B), C5A(H5A), C3A(H3A), C2A(H2A), C6A(H6A)
5.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C17(H17), C38(H38), C15(H15), C52(H52), C31(H31), C29(H29),
 C54(H54), C8B(H8B), C9B(H9B), C10B(H10B), C8A(H8A), C9A(H9A), C10A(H10A)
5.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C26(H26A,H26B,
 H26C), C56(H56A,H56B,H56C), C35(H35A,H35B,H35C), C58(H58A,H58B,H58C), C48(H48A,
 H48B,H48C), C33(H33A,H33B,H33C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C),
 C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C20(H20A,H20B,H20C), C57(H57A,H57B,
 H57C), C34(H34A,H34B,H34C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Br1A Br 0.42615(3) 0.84482(2) 0.28491(2) 0.03284(12) Uani 0.5 1 d . U P A 1
Br1B Br 0.69730(4) 0.65561(3) 0.26839(2) 0.04577(15) Uani 0.5 1 d . . P B 2
O4 O 0.85468(10) 0.60355(7) 0.41908(5) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.82050(11) 0.79781(7) 0.41272(6) 0.0395(4) Uani 1 1 d . . . . .
O2 O 0.24047(11) 0.61599(8) 0.32400(5) 0.0410(4) Uani 1 1 d . . . . .
O1 O 0.17361(11) 0.76524(10) 0.40181(5) 0.0477(5) Uani 1 1 d . . . . .
N4 N 0.71554(12) 0.64137(8) 0.40791(5) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.69787(12) 0.74323(8) 0.39840(6) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.35862(12) 0.66457(8) 0.35267(6) 0.0286(4) Uani 1 1 d . . . . .
N1 N 0.32057(12) 0.74196(9) 0.39740(6) 0.0313(4) Uani 1 1 d . . . . .
C4 C 0.65778(14) 0.68722(10) 0.39096(6) 0.0250(4) Uani 1 1 d . . . . .
C45 C 0.80787(14) 0.64449(10) 0.40872(6) 0.0250(4) Uani 1 1 d . . . . .
C2B C 0.558(3) 0.6731(18) 0.3905(10) 0.0240(12) Uani 0.5 1 d . U P B 2
H2B H 0.5447 0.6375 0.4046 0.029 Uiso 0.5 1 calc R U P B 2
C5B C 0.485(3) 0.7213(14) 0.3950(11) 0.0253(13) Uani 0.5 1 d . U P B 2
H5B H 0.4889 0.7435 0.4200 0.030 Uiso 0.5 1 calc R U P B 2
C3B C 0.6046(11) 0.6641(5) 0.3531(4) 0.0240(9) Uani 0.5 1 d . . P B 2
H3B H 0.6163 0.6240 0.3464 0.029 Uiso 0.5 1 calc R U P B 2
C36 C 0.67973(14) 0.58487(10) 0.41671(7) 0.0269(5) Uani 1 1 d . . . . .
C41 C 0.64117(14) 0.57638(10) 0.45416(7) 0.0288(5) Uani 1 1 d . . . . .
C47 C 0.78887(15) 0.75096(10) 0.40354(7) 0.0305(5) Uani 1 1 d . . . . .
C40 C 0.61353(16) 0.52165(11) 0.46415(7) 0.0350(5) Uani 1 1 d . . . . .
H40 H 0.5867 0.5159 0.4885 0.042 Uiso 1 1 calc R U . . .
C46 C 0.84917(14) 0.70030(10) 0.39606(7) 0.0293(5) Uani 1 1 d . . . . .
C50 C 0.64697(14) 0.79650(10) 0.40131(7) 0.0293(5) Uani 1 1 d . . . . .
C27 C 0.41036(15) 0.61384(10) 0.34380(7) 0.0317(5) Uani 1 1 d . . . . .
C6B C 0.4642(11) 0.7553(7) 0.3560(3) 0.0276(14) Uani 0.5 1 d . . P B 2
H6B H 0.4526 0.7960 0.3608 0.033 Uiso 0.5 1 calc R U P B 2
C13 C 0.34093(15) 0.78134(11) 0.43037(7) 0.0325(5) Uani 1 1 d . . . . .
C37 C 0.69257(15) 0.53903(10) 0.39077(7) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.39214(14) 0.71455(10) 0.37474(7) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.33281(16) 0.84006(11) 0.42415(8) 0.0377(6) Uani 1 1 d . . . . .
C44 C 0.62864(16) 0.62434(11) 0.48307(7) 0.0338(5) Uani 1 1 d . . . . .
H44A H 0.6782 0.6505 0.4819 0.051 Uiso 1 1 calc R U . . .
H44B H 0.6259 0.6092 0.5097 0.051 Uiso 1 1 calc R U . . .
H44C H 0.5737 0.6442 0.4761 0.051 Uiso 1 1 calc R U . . .
C12B C 0.5838(7) 0.7022(3) 0.3182(3) 0.0216(19) Uani 0.5 1 d . . P B 2
C7B C 0.5174(7) 0.7448(4) 0.3189(2) 0.0234(18) Uani 0.5 1 d . . P B 2
C24 C 0.27001(16) 0.66007(11) 0.33910(7) 0.0328(5) Uani 1 1 d . . . . .
C42 C 0.73568(17) 0.54465(11) 0.35067(7) 0.0365(5) Uani 1 1 d . . . . .
H42A H 0.6897 0.5461 0.3296 0.055 Uiso 1 1 calc R U . . .
H42B H 0.7739 0.5122 0.3466 0.055 Uiso 1 1 calc R U . . .
H42C H 0.7708 0.5791 0.3504 0.055 Uiso 1 1 calc R U . . .
C22 C 0.23274(15) 0.74195(11) 0.38328(7) 0.0347(5) Uani 1 1 d . . . . .
C51 C 0.61035(15) 0.81161(10) 0.43756(8) 0.0333(5) Uani 1 1 d . . . . .
C14 C 0.35887(15) 0.75905(12) 0.46928(7) 0.0365(6) Uani 1 1 d . . . . .
C55 C 0.64722(16) 0.83507(11) 0.36888(8) 0.0345(5) Uani 1 1 d . . . . .
C49 C 0.93955(15) 0.70911(11) 0.41878(8) 0.0346(5) Uani 1 1 d . . . . .
H49A H 0.9305 0.7104 0.4471 0.052 Uiso 1 1 calc R U . . .
H49B H 0.9658 0.7445 0.4105 0.052 Uiso 1 1 calc R U . . .
H49C H 0.9791 0.6780 0.4130 0.052 Uiso 1 1 calc R U . . .
C32 C 0.42156(15) 0.57030(11) 0.37235(8) 0.0371(6) Uani 1 1 d . . . . .
C26 C 0.11263(16) 0.69475(14) 0.34054(8) 0.0451(7) Uani 1 1 d . . . . .
H26A H 0.1006 0.6748 0.3157 0.068 Uiso 1 1 calc R U . . .
H26B H 0.0752 0.7282 0.3414 0.068 Uiso 1 1 calc R U . . .
H26C H 0.1001 0.6700 0.3626 0.068 Uiso 1 1 calc R U . . .
C56 C 0.62142(17) 0.77533(12) 0.47454(8) 0.0375(6) Uani 1 1 d . . . . .
H56A H 0.5729 0.7483 0.4752 0.056 Uiso 1 1 calc R U . . .
H56B H 0.6210 0.7994 0.4979 0.056 Uiso 1 1 calc R U . . .
H56C H 0.6774 0.7551 0.4742 0.056 Uiso 1 1 calc R U . . .
C17 C 0.34594(18) 0.87631(13) 0.45699(9) 0.0442(6) Uani 1 1 d . . . . .
H17 H 0.3405 0.9156 0.4530 0.053 Uiso 1 1 calc R U . . .
C38 C 0.66449(16) 0.48480(11) 0.40254(8) 0.0352(5) Uani 1 1 d . . . . .
H38 H 0.6726 0.4539 0.3854 0.042 Uiso 1 1 calc R U . . .
C28 C 0.43344(15) 0.60486(11) 0.30392(8) 0.0360(5) Uani 1 1 d . . . . .
C35 C 0.38655(17) 0.57538(12) 0.41374(8) 0.0420(6) Uani 1 1 d . . . . .
H35A H 0.4336 0.5889 0.4319 0.063 Uiso 1 1 calc R U . . .
H35B H 0.3663 0.5385 0.4224 0.063 Uiso 1 1 calc R U . . .
H35C H 0.3374 0.6020 0.4133 0.063 Uiso 1 1 calc R U . . .
C15 C 0.37271(16) 0.79757(13) 0.50077(8) 0.0419(6) Uani 1 1 d . . . . .
H15 H 0.3864 0.7834 0.5263 0.050 Uiso 1 1 calc R U . . .
C23 C 0.21139(15) 0.71273(12) 0.34355(7) 0.0349(5) Uani 1 1 d . . . . .
C16 C 0.36678(18) 0.85617(13) 0.49539(9) 0.0449(6) Uani 1 1 d . . . . .
C39 C 0.62479(17) 0.47519(11) 0.43885(8) 0.0384(6) Uani 1 1 d . . . . .
C58 C 0.70273(17) 0.82596(12) 0.33285(8) 0.0393(6) Uani 1 1 d . . . . .
H58A H 0.7610 0.8428 0.3376 0.059 Uiso 1 1 calc R U . . .
H58B H 0.6735 0.8436 0.3098 0.059 Uiso 1 1 calc R U . . .
H58C H 0.7092 0.7856 0.3281 0.059 Uiso 1 1 calc R U . . .
C53 C 0.56061(18) 0.90182(12) 0.40791(10) 0.0481(7) Uani 1 1 d . . . . .
C48 C 0.86290(17) 0.69698(12) 0.35047(7) 0.0383(6) Uani 1 1 d . . . . .
H48A H 0.9001 0.6646 0.3449 0.058 Uiso 1 1 calc R U . . .
H48B H 0.8914 0.7314 0.3418 0.058 Uiso 1 1 calc R U . . .
H48C H 0.8057 0.6928 0.3364 0.058 Uiso 1 1 calc R U . . .
C33 C 0.40648(17) 0.64570(12) 0.27029(8) 0.0398(6) Uani 1 1 d . . . . .
H33A H 0.3477 0.6357 0.2595 0.060 Uiso 1 1 calc R U . . .
H33B H 0.4489 0.6431 0.2495 0.060 Uiso 1 1 calc R U . . .
H33C H 0.4057 0.6842 0.2805 0.060 Uiso 1 1 calc R U . . .
C52 C 0.56611(17) 0.86397(11) 0.43989(9) 0.0426(6) Uani 1 1 d . . . . .
H52 H 0.5395 0.8738 0.4636 0.051 Uiso 1 1 calc R U . . .
C31 C 0.46172(17) 0.51947(12) 0.36122(10) 0.0456(7) Uani 1 1 d . . . . .
H31 H 0.4702 0.4906 0.3802 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3077(2) 0.86612(13) 0.38382(9) 0.0494(7) Uani 1 1 d . . . . .
H21A H 0.3119 0.8375 0.3633 0.074 Uiso 1 1 calc R U . . .
H21B H 0.3479 0.8971 0.3786 0.074 Uiso 1 1 calc R U . . .
H21C H 0.2472 0.8803 0.3839 0.074 Uiso 1 1 calc R U . . .
C25 C 0.23108(18) 0.75396(13) 0.30894(8) 0.0425(6) Uani 1 1 d . . . . .
H25A H 0.2942 0.7624 0.3094 0.064 Uiso 1 1 calc R U . . .
H25B H 0.1979 0.7888 0.3120 0.064 Uiso 1 1 calc R U . . .
H25C H 0.2135 0.7364 0.2838 0.064 Uiso 1 1 calc R U . . .
C19 C 0.36035(18) 0.69642(12) 0.47734(9) 0.0443(6) Uani 1 1 d . . . . .
H19A H 0.3093 0.6787 0.4638 0.067 Uiso 1 1 calc R U . . .
H19B H 0.3581 0.6899 0.5057 0.067 Uiso 1 1 calc R U . . .
H19C H 0.4146 0.6802 0.4677 0.067 Uiso 1 1 calc R U . . .
C29 C 0.47475(17) 0.55356(12) 0.29447(9) 0.0451(6) Uani 1 1 d . . . . .
H29 H 0.4931 0.5480 0.2685 0.054 Uiso 1 1 calc R U . . .
C30 C 0.48967(19) 0.51025(13) 0.32262(10) 0.0508(7) Uani 1 1 d . . . . .
C54 C 0.60157(18) 0.88662(12) 0.37252(9) 0.0451(6) Uani 1 1 d . . . . .
H54 H 0.5982 0.9117 0.3508 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5932(2) 0.41631(13) 0.45065(11) 0.0576(8) Uani 1 1 d . . . . .
H43A H 0.6004 0.4119 0.4792 0.086 Uiso 1 1 calc R U . . .
H43B H 0.6281 0.3877 0.4377 0.086 Uiso 1 1 calc R U . . .
H43C H 0.5310 0.4118 0.4425 0.086 Uiso 1 1 calc R U . . .
C11B C 0.6302(4) 0.6941(3) 0.28318(17) 0.0262(12) Uani 0.5 1 d . . P B 2
C20 C 0.3816(2) 0.89680(17) 0.53006(10) 0.0627(9) Uani 1 1 d . . . . .
H20A H 0.4449 0.9012 0.5359 0.094 Uiso 1 1 calc R U . . .
H20B H 0.3536 0.8818 0.5532 0.094 Uiso 1 1 calc R U . . .
H20C H 0.3558 0.9334 0.5232 0.094 Uiso 1 1 calc R U . . .
C57 C 0.5172(2) 0.95972(14) 0.41214(14) 0.0719(11) Uani 1 1 d . . . . .
H57A H 0.4880 0.9615 0.4372 0.108 Uiso 1 1 calc R U . . .
H57B H 0.4737 0.9655 0.3904 0.108 Uiso 1 1 calc R U . . .
H57C H 0.5623 0.9890 0.4115 0.108 Uiso 1 1 calc R U . . .
C8B C 0.5067(4) 0.7801(3) 0.28505(17) 0.0311(8) Uani 0.5 1 d . U P B 2
H8B H 0.4649 0.8097 0.2854 0.037 Uiso 0.5 1 calc R U P B 2
C34 C 0.5292(2) 0.45331(15) 0.31108(14) 0.0725(11) Uani 1 1 d . . . . .
H34A H 0.5936 0.4555 0.3132 0.109 Uiso 1 1 calc R U . . .
H34B H 0.5104 0.4442 0.2839 0.109 Uiso 1 1 calc R U . . .
H34C H 0.5088 0.4240 0.3287 0.109 Uiso 1 1 calc R U . . .
C9B C 0.5559(4) 0.7727(3) 0.25115(14) 0.0270(8) Uani 0.5 1 d . U P B 2
H9B H 0.5481 0.7972 0.2293 0.032 Uiso 0.5 1 calc R U P B 2
C10B C 0.6165(4) 0.7284(3) 0.25031(15) 0.0294(8) Uani 0.5 1 d . U P B 2
H10B H 0.6482 0.7218 0.2274 0.035 Uiso 0.5 1 calc R U P B 2
C5A C 0.557(3) 0.6765(18) 0.3919(10) 0.0242(12) Uani 0.5 1 d . U P A 1
H5A H 0.5420 0.6386 0.4024 0.029 Uiso 0.5 1 calc R U P A 1
C3A C 0.486(3) 0.7171(14) 0.3941(11) 0.0254(13) Uani 0.5 1 d . U P A 1
H3A H 0.4855 0.7347 0.4207 0.030 Uiso 0.5 1 calc R U P A 1
C2A C 0.4620(11) 0.7595(6) 0.3622(3) 0.0279(16) Uani 0.5 1 d . U P A 1
H2A H 0.4515 0.7985 0.3718 0.033 Uiso 0.5 1 calc R U P A 1
C12A C 0.5083(9) 0.7559(5) 0.3248(3) 0.0276(14) Uani 0.5 1 d . U P A 1
C7A C 0.5742(10) 0.7159(4) 0.3191(3) 0.0272(16) Uani 0.5 1 d . U P A 1
C6A C 0.6040(11) 0.6741(5) 0.3508(4) 0.0240(9) Uani 0.5 1 d . U P A 1
H6A H 0.6129 0.6351 0.3407 0.029 Uiso 0.5 1 calc R U P A 1
C8A C 0.6116(5) 0.7139(3) 0.2809(2) 0.0325(13) Uani 0.5 1 d . U P A 1
H8A H 0.6532 0.6852 0.2761 0.039 Uiso 0.5 1 calc R U P A 1
C9A C 0.5906(5) 0.7510(3) 0.25067(15) 0.0319(8) Uani 0.5 1 d . U P A 1
H9A H 0.6176 0.7481 0.2261 0.038 Uiso 0.5 1 calc R U P A 1
C10A C 0.5281(4) 0.7930(3) 0.25731(18) 0.0382(12) Uani 0.5 1 d . U P A 1
H10A H 0.5139 0.8201 0.2376 0.046 Uiso 0.5 1 calc R U P A 1
C11A C 0.4864(4) 0.7947(3) 0.29400(18) 0.0325(8) Uani 0.5 1 d . U P A 1
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'
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
-10 -1 -1 0.0893
0 -12 14 0.0385
10 -1 3 0.0783
7 9 -9 0.0825
-2 11 -14 0.0606
-9 5 0 0.0872
0 -2 21 0.0467
-1 3 -21 0.0502
-9 7 0 0.0914
6 -2 16 0.0799
8 -6 7 0.0761
7 -8 -9 0.0793
-1 -4 -21 0.0523
0 3 5 0.0627
0 -3 -5 0.0627
0 -1 0 0.0467
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
C45 N4 C4 122.47(18) . . ?
C45 N4 C36 114.71(18) . . ?
C36 N4 C4 121.51(17) . . ?
C4 N3 C50 124.45(17) . . ?
C47 N3 C4 122.43(19) . . ?
C47 N3 C50 113.12(19) . . ?
C27 N2 C1 125.70(18) . . ?
C24 N2 C27 112.33(19) . . ?
C24 N2 C1 121.9(2) . . ?
C13 N1 C1 121.89(18) . . ?
C22 N1 C13 115.11(19) . . ?
C22 N1 C1 121.5(2) . . ?
N4 C4 C2B 113.7(15) . . ?
N4 C4 C3B 109.2(4) . . ?
N4 C4 C5A 115.7(15) . . ?
N4 C4 C6A 117.2(4) . . ?
N3 C4 N4 111.05(17) . . ?
N3 C4 C2B 126.2(15) . . ?
N3 C4 C3B 129.8(4) . . ?
N3 C4 C5A 122.8(15) . . ?
N3 C4 C6A 121.0(4) . . ?
C2B C4 C3B 56.9(13) . . ?
C5A C4 C6A 61.1(13) . . ?
O4 C45 N4 121.4(2) . . ?
O4 C45 C46 121.24(19) . . ?
N4 C45 C46 117.34(19) . . ?
C4 C2B H2B 113.6 . . ?
C4 C2B C5B 121(4) . . ?
C5B C2B H2B 113.6 . . ?
C3B C2B C4 62.9(17) . . ?
C3B C2B H2B 113.6 . . ?
C3B C2B C5B 122(3) . . ?
C2B C5B H5B 116.5 . . ?
C6B C5B C2B 114(3) . . ?
C6B C5B H5B 116.5 . . ?
C1 C5B C2B 120(4) . . ?
C1 C5B H5B 116.5 . . ?
C1 C5B C6B 62.0(16) . . ?
C4 C3B H3B 115.2 . . ?
C2B C3B C4 60(2) . . ?
C2B C3B H3B 115.2 . . ?
C2B C3B C12B 119.4(16) . . ?
C12B C3B C4 120.6(9) . . ?
C12B C3B H3B 115.2 . . ?
C41 C36 N4 118.2(2) . . ?
C37 C36 N4 120.5(2) . . ?
C37 C36 C41 120.9(2) . . ?
C36 C41 C44 122.2(2) . . ?
C40 C41 C36 118.6(2) . . ?
C40 C41 C44 119.2(2) . . ?
O3 C47 N3 121.1(2) . . ?
O3 C47 C46 121.0(2) . . ?
N3 C47 C46 117.9(2) . . ?
C41 C40 H40 119.1 . . ?
C41 C40 C39 121.9(2) . . ?
C39 C40 H40 119.1 . . ?
C45 C46 C47 112.12(18) . . ?
C45 C46 C49 109.77(19) . . ?
C45 C46 C48 107.8(2) . . ?
C47 C46 C49 109.2(2) . . ?
C47 C46 C48 107.83(19) . . ?
C49 C46 C48 110.08(19) . . ?
C51 C50 N3 119.8(2) . . ?
C51 C50 C55 121.3(2) . . ?
C55 C50 N3 118.3(2) . . ?
C32 C27 N2 120.2(2) . . ?
C32 C27 C28 120.7(2) . . ?
C28 C27 N2 118.0(2) . . ?
C5B C6B H6B 113.0 . . ?
C5B C6B C1 58.4(17) . . ?
C1 C6B H6B 113.0 . . ?
C7B C6B C5B 120.6(16) . . ?
C7B C6B H6B 113.0 . . ?
C7B C6B C1 127.7(10) . . ?
C18 C13 N1 119.7(2) . . ?
C18 C13 C14 120.8(2) . . ?
C14 C13 N1 119.1(2) . . ?
C36 C37 C42 123.8(2) . . ?
C36 C37 C38 118.1(2) . . ?
C38 C37 C42 118.1(2) . . ?
N2 C1 N1 111.47(18) . . ?
N2 C1 C5B 126.4(12) . . ?
N2 C1 C6B 120.3(5) . . ?
N2 C1 C3A 122.4(13) . . ?
N2 C1 C2A 128.8(5) . . ?
N1 C1 C5B 113.0(12) . . ?
N1 C1 C6B 117.3(5) . . ?
N1 C1 C3A 116.0(13) . . ?
N1 C1 C2A 110.7(5) . . ?
C5B C1 C6B 59.6(13) . . ?
C3A C1 C2A 57.9(14) . . ?
C13 C18 C17 118.2(2) . . ?
C13 C18 C21 123.2(2) . . ?
C17 C18 C21 118.6(2) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7B C12B C3B 122.3(8) . . ?
C11B C12B C3B 118.7(6) . . ?
C11B C12B C7B 119.0(7) . . ?
C12B C7B C6B 121.4(8) . . ?
C8B C7B C6B 121.1(6) . . ?
C8B C7B C12B 117.3(6) . . ?
O2 C24 N2 121.5(2) . . ?
O2 C24 C23 121.6(2) . . ?
N2 C24 C23 116.9(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C22 N1 121.5(2) . . ?
O1 C22 C23 120.9(2) . . ?
N1 C22 C23 117.6(2) . . ?
C50 C51 C56 122.6(2) . . ?
C52 C51 C50 118.3(2) . . ?
C52 C51 C56 119.0(2) . . ?
C13 C14 C19 121.9(2) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 119.9(2) . . ?
C50 C55 C58 123.0(2) . . ?
C54 C55 C50 118.0(2) . . ?
C54 C55 C58 118.7(2) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C27 C32 C35 122.2(2) . . ?
C31 C32 C27 118.7(3) . . ?
C31 C32 C35 119.0(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17 118.7 . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(2) . . ?
C39 C38 H38 118.8 . . ?
C27 C28 C33 122.7(2) . . ?
C29 C28 C27 118.2(2) . . ?
C29 C28 C33 118.7(2) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.8 . . ?
C24 C23 C26 109.1(2) . . ?
C24 C23 C25 107.67(19) . . ?
C22 C23 C24 110.51(19) . . ?
C22 C23 C26 110.3(2) . . ?
C22 C23 C25 109.6(2) . . ?
C26 C23 C25 109.6(2) . . ?
C17 C16 C20 121.1(3) . . ?
C15 C16 C17 117.8(3) . . ?
C15 C16 C20 121.2(3) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C43 120.3(3) . . ?
C38 C39 C43 121.6(3) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C53 C54 118.4(2) . . ?
C52 C53 C57 120.7(3) . . ?
C54 C53 C57 120.7(3) . . ?
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 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 H52 119.0 . . ?
C32 C31 H31 118.9 . . ?
C32 C31 C30 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 117.9(3) . . ?
C31 C30 C34 120.6(3) . . ?
C29 C30 C34 121.3(3) . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12B C11B Br1B 138.1(5) . . ?
C10B C11B Br1B 99.9(4) . . ?
C10B C11B C12B 122.0(5) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C7B C8B H8B 118.7 . . ?
C9B C8B C7B 122.6(5) . . ?
C9B C8B H8B 118.7 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8B C9B H9B 120.6 . . ?
C10B C9B C8B 118.8(5) . . ?
C10B C9B H9B 120.6 . . ?
C11B C10B C9B 120.0(5) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C4 C5A H5A 113.5 . . ?
C4 C5A C6A 60.7(16) . . ?
C3A C5A C4 129(4) . . ?
C3A C5A H5A 113.5 . . ?
C3A C5A C6A 115(3) . . ?
C6A C5A H5A 113.5 . . ?
C1 C3A H3A 111.0 . . ?
C5A C3A C1 129(4) . . ?
C5A C3A H3A 111.0 . . ?
C5A C3A C2A 124(3) . . ?
C2A C3A C1 62.1(16) . . ?
C2A C3A H3A 111.0 . . ?
C1 C2A H2A 115.0 . . ?
C3A C2A C1 60.0(18) . . ?
C3A C2A H2A 115.0 . . ?
C12A C2A C1 122.8(9) . . ?
C12A C2A C3A 117.9(16) . . ?
C12A C2A H2A 115.0 . . ?
C7A C12A C2A 121.7(10) . . ?
C7A C12A C11A 118.9(9) . . ?
C11A C12A C2A 119.3(8) . . ?
C12A C7A C6A 122.6(11) . . ?
C12A C7A C8A 117.3(9) . . ?
C8A C7A C6A 120.0(10) . . ?
C4 C6A C5A 58.2(19) . . ?
C4 C6A H6A 113.9 . . ?
C5A C6A H6A 113.9 . . ?
C7A C6A C4 127.3(10) . . ?
C7A C6A C5A 117.8(15) . . ?
C7A C6A H6A 113.9 . . ?
C7A C8A H8A 117.9 . . ?
C9A C8A C7A 124.2(8) . . ?
C9A C8A H8A 117.9 . . ?
C8A C9A H9A 120.9 . . ?
C8A C9A C10A 118.2(5) . . ?
C10A C9A H9A 120.9 . . ?
C9A C10A H10A 120.3 . . ?
C9A C10A C11A 119.3(5) . . ?
C11A C10A H10A 120.3 . . ?
C12A C11A Br1A 140.7(6) . . ?
C10A C11A Br1A 97.4(4) . . ?
C10A C11A C12A 121.9(6) . . ?
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
Br1A C11A 1.498(6) . ?
Br1B C11B 1.446(6) . ?
O4 C45 1.224(3) . ?
O3 C47 1.224(3) . ?
O2 C24 1.219(3) . ?
O1 C22 1.225(3) . ?
N4 C4 1.471(3) . ?
N4 C45 1.376(3) . ?
N4 C36 1.457(3) . ?
N3 C4 1.454(3) . ?
N3 C47 1.371(3) . ?
N3 C50 1.462(3) . ?
N2 C27 1.450(3) . ?
N2 C1 1.456(3) . ?
N2 C24 1.381(3) . ?
N1 C13 1.455(3) . ?
N1 C1 1.479(3) . ?
N1 C22 1.371(3) . ?
C4 C2B 1.52(5) . ?
C4 C3B 1.558(17) . ?
C4 C5A 1.52(5) . ?
C4 C6A 1.561(16) . ?
C45 C46 1.509(3) . ?
C2B H2B 0.9800 . ?
C2B C5B 1.58(6) . ?
C2B C3B 1.47(3) . ?
C5B H5B 0.9800 . ?
C5B C6B 1.55(3) . ?
C5B C1 1.53(5) . ?
C3B H3B 0.9800 . ?
C3B C12B 1.487(11) . ?
C36 C41 1.411(3) . ?
C36 C37 1.394(3) . ?
C41 C40 1.387(3) . ?
C41 C44 1.494(3) . ?
C47 C46 1.512(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.389(4) . ?
C46 C49 1.530(3) . ?
C46 C48 1.545(3) . ?
C50 C51 1.393(3) . ?
C50 C55 1.408(3) . ?
C27 C32 1.398(3) . ?
C27 C28 1.404(4) . ?
C6B H6B 0.9800 . ?
C6B C1 1.582(16) . ?
C6B C7B 1.518(10) . ?
C13 C18 1.390(4) . ?
C13 C14 1.413(3) . ?
C37 C42 1.514(3) . ?
C37 C38 1.395(4) . ?
C1 C3A 1.52(5) . ?
C1 C2A 1.547(17) . ?
C18 C17 1.392(4) . ?
C18 C21 1.509(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C12B C7B 1.403(8) . ?
C12B C11B 1.397(10) . ?
C7B C8B 1.402(10) . ?
C24 C23 1.519(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 C23 1.512(4) . ?
C51 C56 1.500(4) . ?
C51 C52 1.392(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.486(4) . ?
C55 C58 1.503(4) . ?
C55 C54 1.390(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C32 C35 1.502(4) . ?
C32 C31 1.386(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C23 1.529(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(4) . ?
C28 C33 1.513(4) . ?
C28 C29 1.389(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C23 C25 1.541(3) . ?
C16 C20 1.505(4) . ?
C39 C43 1.510(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C53 C52 1.385(4) . ?
C53 C54 1.398(4) . ?
C53 C57 1.507(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C52 H52 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.387(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.391(4) . ?
C30 C34 1.510(4) . ?
C54 H54 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C11B C10B 1.366(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.385(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.373(7) . ?
C10B H10B 0.9300 . ?
C5A H5A 0.9800 . ?
C5A C3A 1.43(6) . ?
C5A C6A 1.57(3) . ?
C3A H3A 0.9800 . ?
C3A C2A 1.48(3) . ?
C2A H2A 0.9800 . ?
C2A C12A 1.455(13) . ?
C12A C7A 1.373(12) . ?
C12A C11A 1.398(12) . ?
C7A C6A 1.493(13) . ?
C7A C8A 1.415(13) . ?
C6A H6A 0.9800 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.355(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.377(8) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.397(8) . ?
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
Br1B C11B C10B C9B -179.8(5) . . . . ?
O4 C45 C46 C47 -152.7(2) . . . . ?
O4 C45 C46 C49 -31.1(3) . . . . ?
O4 C45 C46 C48 88.8(2) . . . . ?
O3 C47 C46 C45 146.8(2) . . . . ?
O3 C47 C46 C49 24.9(3) . . . . ?
O3 C47 C46 C48 -94.7(3) . . . . ?
O2 C24 C23 C22 140.7(2) . . . . ?
O2 C24 C23 C26 19.3(3) . . . . ?
O2 C24 C23 C25 -99.6(3) . . . . ?
O1 C22 C23 C24 -144.9(2) . . . . ?
O1 C22 C23 C26 -24.2(3) . . . . ?
O1 C22 C23 C25 96.6(3) . . . . ?
N4 C4 C2B C5B 149(3) . . . . ?
N4 C4 C2B C3B -98.2(11) . . . . ?
N4 C4 C3B C2B 106.3(18) . . . . ?
N4 C4 C3B C12B -145.2(8) . . . . ?
N4 C4 C5A C3A 151(3) . . . . ?
N4 C4 C5A C6A -108.3(9) . . . . ?
N4 C4 C6A C5A 105.8(17) . . . . ?
N4 C4 C6A C7A -151.6(10) . . . . ?
N4 C45 C46 C47 27.7(3) . . . . ?
N4 C45 C46 C49 149.28(19) . . . . ?
N4 C45 C46 C48 -90.8(2) . . . . ?
N4 C36 C41 C40 -174.85(19) . . . . ?
N4 C36 C41 C44 5.6(3) . . . . ?
N4 C36 C37 C42 -5.7(3) . . . . ?
N4 C36 C37 C38 173.95(19) . . . . ?
N3 C4 C2B C5B 5(4) . . . . ?
N3 C4 C2B C3B 118.0(10) . . . . ?
N3 C4 C3B C2B -112.0(19) . . . . ?
N3 C4 C3B C12B -3.5(14) . . . . ?
N3 C4 C5A C3A 10(4) . . . . ?
N3 C4 C5A C6A 110.1(10) . . . . ?
N3 C4 C6A C5A -113.0(18) . . . . ?
N3 C4 C6A C7A -10.4(15) . . . . ?
N3 C47 C46 C45 -35.4(3) . . . . ?
N3 C47 C46 C49 -157.3(2) . . . . ?
N3 C47 C46 C48 83.1(2) . . . . ?
N3 C50 C51 C56 0.5(3) . . . . ?
N3 C50 C51 C52 176.8(2) . . . . ?
N3 C50 C55 C58 -4.6(3) . . . . ?
N3 C50 C55 C54 -177.5(2) . . . . ?
N2 C27 C32 C35 -4.0(3) . . . . ?
N2 C27 C32 C31 172.1(2) . . . . ?
N2 C27 C28 C33 -0.1(3) . . . . ?
N2 C27 C28 C29 -173.4(2) . . . . ?
N2 C1 C3A C5A 5(4) . . . . ?
N2 C1 C3A C2A 118.5(10) . . . . ?
N2 C1 C2A C3A -108.0(15) . . . . ?
N2 C1 C2A C12A -2.3(13) . . . . ?
N2 C24 C23 C22 -39.8(3) . . . . ?
N2 C24 C23 C26 -161.2(2) . . . . ?
N2 C24 C23 C25 79.9(3) . . . . ?
N1 C13 C18 C17 175.1(2) . . . . ?
N1 C13 C18 C21 -3.0(4) . . . . ?
N1 C13 C14 C15 -176.1(2) . . . . ?
N1 C13 C14 C19 1.9(3) . . . . ?
N1 C1 C3A C5A 148(3) . . . . ?
N1 C1 C3A C2A -99.1(11) . . . . ?
N1 C1 C2A C3A 108.4(16) . . . . ?
N1 C1 C2A C12A -145.9(8) . . . . ?
N1 C22 C23 C24 35.9(3) . . . . ?
N1 C22 C23 C26 156.6(2) . . . . ?
N1 C22 C23 C25 -82.6(3) . . . . ?
C4 N4 C45 O4 -172.31(19) . . . . ?
C4 N4 C45 C46 7.3(3) . . . . ?
C4 N4 C36 C41 -85.6(2) . . . . ?
C4 N4 C36 C37 101.6(2) . . . . ?
C4 N3 C47 O3 -174.5(2) . . . . ?
C4 N3 C47 C46 7.7(3) . . . . ?
C4 N3 C50 C51 83.7(3) . . . . ?
C4 N3 C50 C55 -105.2(2) . . . . ?
C4 C2B C5B C6B 79(4) . . . . ?
C4 C2B C5B C1 149(2) . . . . ?
C4 C2B C3B C12B -110.5(17) . . . . ?
C4 C3B C12B C7B -74.4(14) . . . . ?
C4 C3B C12B C11B 107.6(11) . . . . ?
C4 C5A C3A C1 145(3) . . . . ?
C4 C5A C3A C2A 65(6) . . . . ?
C4 C5A C6A C7A -118.6(16) . . . . ?
C45 N4 C4 N3 -34.8(3) . . . . ?
C45 N4 C4 C2B 175.9(14) . . . . ?
C45 N4 C4 C3B 114.5(6) . . . . ?
C45 N4 C4 C5A 179.2(14) . . . . ?
C45 N4 C4 C6A 110.0(6) . . . . ?
C45 N4 C36 C41 107.2(2) . . . . ?
C45 N4 C36 C37 -65.6(3) . . . . ?
C2B C4 C3B C12B 108.5(19) . . . . ?
C2B C5B C6B C1 113(4) . . . . ?
C2B C5B C6B C7B -5(5) . . . . ?
C2B C5B C1 N2 5(4) . . . . ?
C2B C5B C1 N1 148(2) . . . . ?
C2B C5B C1 C6B -103(3) . . . . ?
C2B C3B C12B C7B -4(3) . . . . ?
C2B C3B C12B C11B 178(3) . . . . ?
C5B C2B C3B C4 112(5) . . . . ?
C5B C2B C3B C12B 1(6) . . . . ?
C5B C6B C1 N2 -116.9(14) . . . . ?
C5B C6B C1 N1 101.9(15) . . . . ?
C5B C6B C7B C12B 3(3) . . . . ?
C5B C6B C7B C8B -172(2) . . . . ?
C3B C4 C2B C5B -113(3) . . . . ?
C3B C2B C5B C6B 3(7) . . . . ?
C3B C2B C5B C1 73(6) . . . . ?
C3B C12B C7B C6B 1.5(16) . . . . ?
C3B C12B C7B C8B 176.8(11) . . . . ?
C3B C12B C11B Br1B 2.1(16) . . . . ?
C3B C12B C11B C10B -178.2(9) . . . . ?
C36 N4 C4 N3 158.96(18) . . . . ?
C36 N4 C4 C2B 9.7(14) . . . . ?
C36 N4 C4 C3B -51.7(6) . . . . ?
C36 N4 C4 C5A 12.9(15) . . . . ?
C36 N4 C4 C6A -56.2(6) . . . . ?
C36 N4 C45 O4 -5.2(3) . . . . ?
C36 N4 C45 C46 174.38(18) . . . . ?
C36 C41 C40 C39 1.6(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C41 C36 C37 C42 -178.3(2) . . . . ?
C41 C36 C37 C38 1.3(3) . . . . ?
C41 C40 C39 C38 -0.4(4) . . . . ?
C41 C40 C39 C43 -179.5(2) . . . . ?
C47 N3 C4 N4 26.7(3) . . . . ?
C47 N3 C4 C2B 171.2(16) . . . . ?
C47 N3 C4 C3B -114.6(7) . . . . ?
C47 N3 C4 C5A 169.8(16) . . . . ?
C47 N3 C4 C6A -116.7(6) . . . . ?
C47 N3 C50 C51 -96.1(2) . . . . ?
C47 N3 C50 C55 75.0(3) . . . . ?
C50 N3 C4 N4 -153.17(19) . . . . ?
C50 N3 C4 C2B -8.6(16) . . . . ?
C50 N3 C4 C3B 65.6(7) . . . . ?
C50 N3 C4 C5A -10.0(16) . . . . ?
C50 N3 C4 C6A 63.5(6) . . . . ?
C50 N3 C47 O3 5.3(3) . . . . ?
C50 N3 C47 C46 -172.51(19) . . . . ?
C50 C51 C52 C53 -2.4(4) . . . . ?
C50 C55 C54 C53 3.6(4) . . . . ?
C27 N2 C1 N1 -148.6(2) . . . . ?
C27 N2 C1 C5B -4.5(15) . . . . ?
C27 N2 C1 C6B 68.2(6) . . . . ?
C27 N2 C1 C3A -4.8(15) . . . . ?
C27 N2 C1 C2A 68.0(7) . . . . ?
C27 N2 C24 O2 4.6(3) . . . . ?
C27 N2 C24 C23 -174.87(19) . . . . ?
C27 C32 C31 C30 -1.0(4) . . . . ?
C27 C28 C29 C30 3.2(4) . . . . ?
C6B C5B C1 N2 107.2(11) . . . . ?
C6B C5B C1 N1 -109.1(10) . . . . ?
C6B C7B C8B C9B 178.2(8) . . . . ?
C13 N1 C1 N2 161.76(19) . . . . ?
C13 N1 C1 C5B 12.6(13) . . . . ?
C13 N1 C1 C6B -53.8(6) . . . . ?
C13 N1 C1 C3A 15.4(14) . . . . ?
C13 N1 C1 C2A -48.0(5) . . . . ?
C13 N1 C22 O1 -12.8(3) . . . . ?
C13 N1 C22 C23 166.4(2) . . . . ?
C13 C18 C17 C16 0.1(4) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C37 C36 C41 C40 -2.1(3) . . . . ?
C37 C36 C41 C44 178.4(2) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C37 C38 C39 C43 178.8(2) . . . . ?
C1 N2 C27 C32 83.1(3) . . . . ?
C1 N2 C27 C28 -108.9(2) . . . . ?
C1 N2 C24 O2 -173.0(2) . . . . ?
C1 N2 C24 C23 7.5(3) . . . . ?
C1 N1 C13 C18 101.6(3) . . . . ?
C1 N1 C13 C14 -85.4(3) . . . . ?
C1 N1 C22 O1 -179.1(2) . . . . ?
C1 N1 C22 C23 0.1(3) . . . . ?
C1 C5B C6B C7B -118.1(14) . . . . ?
C1 C6B C7B C12B -68.5(14) . . . . ?
C1 C6B C7B C8B 116.3(11) . . . . ?
C1 C3A C2A C12A -113.7(14) . . . . ?
C1 C2A C12A C7A -72.4(14) . . . . ?
C1 C2A C12A C11A 108.5(11) . . . . ?
C18 C13 C14 C15 -3.2(3) . . . . ?
C18 C13 C14 C19 174.8(2) . . . . ?
C18 C17 C16 C15 -1.3(4) . . . . ?
C18 C17 C16 C20 179.2(3) . . . . ?
C44 C41 C40 C39 -178.9(2) . . . . ?
C12B C7B C8B C9B 2.8(12) . . . . ?
C12B C11B C10B C9B 0.4(10) . . . . ?
C7B C6B C1 N2 -10.7(12) . . . . ?
C7B C6B C1 N1 -151.8(8) . . . . ?
C7B C6B C1 C5B 106.3(19) . . . . ?
C7B C12B C11B Br1B -176.0(7) . . . . ?
C7B C12B C11B C10B 3.7(13) . . . . ?
C7B C8B C9B C10B 1.2(10) . . . . ?
C24 N2 C27 C32 -94.4(2) . . . . ?
C24 N2 C27 C28 73.6(3) . . . . ?
C24 N2 C1 N1 28.7(3) . . . . ?
C24 N2 C1 C5B 172.8(15) . . . . ?
C24 N2 C1 C6B -114.5(6) . . . . ?
C24 N2 C1 C3A 172.5(15) . . . . ?
C24 N2 C1 C2A -114.7(7) . . . . ?
C42 C37 C38 C39 179.6(2) . . . . ?
C22 N1 C13 C18 -64.6(3) . . . . ?
C22 N1 C13 C14 108.3(2) . . . . ?
C22 N1 C1 N2 -32.9(3) . . . . ?
C22 N1 C1 C5B 178.0(13) . . . . ?
C22 N1 C1 C6B 111.5(6) . . . . ?
C22 N1 C1 C3A -179.3(13) . . . . ?
C22 N1 C1 C2A 117.3(5) . . . . ?
C51 C50 C55 C58 166.3(2) . . . . ?
C51 C50 C55 C54 -6.6(3) . . . . ?
C14 C13 C18 C17 2.2(3) . . . . ?
C14 C13 C18 C21 -175.8(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C20 179.7(2) . . . . ?
C55 C50 C51 C56 -170.4(2) . . . . ?
C55 C50 C51 C52 6.0(3) . . . . ?
C32 C27 C28 C33 167.9(2) . . . . ?
C32 C27 C28 C29 -5.5(3) . . . . ?
C32 C31 C30 C29 -1.2(4) . . . . ?
C32 C31 C30 C34 -177.1(3) . . . . ?
C56 C51 C52 C53 174.1(2) . . . . ?
C28 C27 C32 C35 -171.7(2) . . . . ?
C28 C27 C32 C31 4.5(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C28 C29 C30 C34 176.0(3) . . . . ?
C35 C32 C31 C30 175.2(2) . . . . ?
C58 C55 C54 C53 -169.6(3) . . . . ?
C33 C28 C29 C30 -170.4(2) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C21 C18 C17 C16 178.2(3) . . . . ?
C19 C14 C15 C16 -176.1(2) . . . . ?
C54 C53 C52 C51 -0.5(4) . . . . ?
C11B C12B C7B C6B 179.5(9) . . . . ?
C11B C12B C7B C8B -5.1(14) . . . . ?
C57 C53 C52 C51 -176.2(3) . . . . ?
C57 C53 C54 C55 175.6(3) . . . . ?
C8B C9B C10B C11B -2.8(8) . . . . ?
C5A C4 C6A C7A 102.5(19) . . . . ?
C5A C3A C2A C1 120(5) . . . . ?
C5A C3A C2A C12A 6(6) . . . . ?
C3A C1 C2A C12A 106(2) . . . . ?
C3A C5A C6A C4 122(5) . . . . ?
C3A C5A C6A C7A 3(6) . . . . ?
C3A C2A C12A C7A -2(3) . . . . ?
C3A C2A C12A C11A 179(2) . . . . ?
C2A C1 C3A C5A -113(4) . . . . ?
C2A C12A C7A C6A -1.0(18) . . . . ?
C2A C12A C7A C8A 176.5(9) . . . . ?
C2A C12A C11A Br1A 1.2(16) . . . . ?
C2A C12A C11A C10A -179.5(8) . . . . ?
C12A C7A C6A C4 -69.4(17) . . . . ?
C12A C7A C6A C5A 0(3) . . . . ?
C12A C7A C8A C9A 4.3(15) . . . . ?
C7A C12A C11A Br1A -177.9(9) . . . . ?
C7A C12A C11A C10A 1.4(14) . . . . ?
C7A C8A C9A C10A -0.8(11) . . . . ?
C6A C4 C5A C3A -100(4) . . . . ?
C6A C5A C3A C1 73(6) . . . . ?
C6A C5A C3A C2A -7(7) . . . . ?
C6A C7A C8A C9A -178.1(10) . . . . ?
C8A C7A C6A C4 113.1(12) . . . . ?
C8A C7A C6A C5A -177(2) . . . . ?
C8A C9A C10A C11A -2.5(9) . . . . ?
C9A C10A C11A Br1A -178.3(5) . . . . ?
C9A C10A C11A C12A 2.2(11) . . . . ?
C11A C12A C7A C6A 178.0(11) . . . . ?
C11A C12A C7A C8A -4.5(16) . . . . ?
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 -0.531 0.000 0.500 1371.7 609.8 ?
2 -0.515 0.500 0.000 1371.7 609.8 ?
