#------------------------------------------------------------------------------
#$Date: 2021-10-01 01:19:38 +0300 (Fri, 01 Oct 2021) $
#$Revision: 269408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564787.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_1564787
loop_
_publ_author_name
'Qiu, Shaotong'
'Gao, Xiang'
'Zhu, Shifa'
_publ_section_title
;
 Dirhodium(II)-Catalysed Cycloisomerization of Azaenyne: Rapid Assembly of
 Centrally and Axially Chiral Isoindazoles Frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04961E
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H25 Br N2 O5'
_chemical_formula_sum            'C35 H25 Br N2 O5'
_chemical_formula_weight         633.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-27 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.747(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.00919(18)
_cell_length_b                   14.8084(3)
_cell_length_c                   13.4349(3)
_cell_measurement_reflns_used    8213
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.7070
_cell_measurement_theta_min      2.9390
_cell_volume                     1392.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    1.00    --  -40.73  57.00-180.00   91
  2  ω    -94.00 -16.00   1.00    1.00    --  -40.73 -57.00 -60.00   78
  3  ω   -115.00  -8.00   1.00    1.00    --  -40.73 -77.00  60.00  107
  4  ω      1.00  70.00   1.00    1.00    --   40.73 -99.00 -90.00   69
  5  ω     23.00  50.00   1.00    1.00    --   40.73 -99.00-120.00   27
  6  ω     79.00 174.00   1.00    1.00    --  107.58  30.00  30.00   95
  7  ω     87.00 128.00   1.00    1.00    --  107.58 -45.00 150.00   41
  8  ω     85.00 140.00   1.00    1.00    --  107.58 -77.00 -90.00   55
  9  ω     36.00  84.00   1.00    1.00    --  107.58 -45.00 150.00   48
 10  ω     32.00 135.00   1.00    1.00    --  107.58 -77.00 120.00  103
 11  ω     81.00 178.00   1.00    1.00    --  107.58  61.00 -60.00   97
 12  ω     90.00 116.00   1.00    1.00    --  107.58  45.00 -90.00   26
 13  ω     43.00 108.00   1.00    1.00    --  107.58 -45.00   0.00   65
 14  ω     86.00 120.00   1.00    1.00    --  107.58-125.00 -90.00   34
 15  ω     25.00  77.00   1.00    1.00    --  107.58 -95.00 -30.00   52
 16  ω     67.00 120.00   1.00    1.00    --  107.58-125.00 120.00   53
 17  ω    135.00 161.00   1.00    1.00    --  107.58  45.00 -90.00   26
 18  ω     83.00 177.00   1.00    1.00    --  107.58  45.00-120.00   94
 19  ω     45.00  72.00   1.00    1.00    --  107.58 -77.00 -90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0747038000
_diffrn_orient_matrix_UB_12      -0.0267783000
_diffrn_orient_matrix_UB_13      0.1056935000
_diffrn_orient_matrix_UB_21      -0.0539964000
_diffrn_orient_matrix_UB_22      0.0941071000
_diffrn_orient_matrix_UB_23      0.0387255000
_diffrn_orient_matrix_UB_31      -0.1997467000
_diffrn_orient_matrix_UB_32      -0.0353638000
_diffrn_orient_matrix_UB_33      0.0227495000
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.789
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+0.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                5340
_reflns_number_total             5469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04961e2.cif
_cod_data_source_block           68-3
_cod_original_cell_volume        1392.88(6)
_cod_database_code               1564787
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29),
  C31(H31)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.713
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.06996(4) 0.22055(2) 1.07146(3) 0.03715(11) Uani 1 1 d . . . . .
O1 O 0.6619(3) 0.34877(13) 0.71314(15) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.1014(3) 0.40171(19) 0.4619(2) 0.0421(6) Uani 1 1 d . . . . .
O3 O 0.1655(3) 0.48988(17) 0.33203(17) 0.0349(5) Uani 1 1 d . . . . .
O4 O 0.9647(4) 0.65410(18) 0.43868(17) 0.0365(5) Uani 1 1 d . . . . .
O5 O 0.7276(4) 0.6768(2) 0.3233(2) 0.0553(8) Uani 1 1 d . . . . .
N1 N 0.1327(4) 0.58039(17) 0.7519(2) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.2700(3) 0.52069(15) 0.78635(18) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.2344(4) 0.64523(18) 0.7074(2) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.1640(4) 0.7229(2) 0.6559(2) 0.0306(6) Uani 1 1 d . . . . .
H2 H 0.033980 0.735585 0.650250 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2947(5) 0.7784(2) 0.6148(2) 0.0334(7) Uani 1 1 d . . . . .
H3 H 0.251958 0.829203 0.579763 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1126(4) 0.3133(2) 0.9775(2) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.5648(5) 0.68766(19) 0.6743(2) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.695631 0.677282 0.681367 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4320(4) 0.62760(17) 0.7158(2) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.4521(4) 0.54554(18) 0.76705(19) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.6381(4) 0.49646(17) 0.7881(2) 0.0192(5) Uani 1 1 d . . . . .
H8 H 0.735470 0.540712 0.809746 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6385(4) 0.42112(18) 0.8636(2) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.6156(4) 0.42387(19) 0.9669(2) 0.0212(5) Uani 1 1 d . . . . .
C11 C 0.6035(4) 0.5055(2) 1.0209(2) 0.0267(6) Uani 1 1 d . . . . .
H11 H 0.615873 0.560419 0.988288 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5737(5) 0.5043(2) 1.1216(2) 0.0332(7) Uani 1 1 d . . . . .
H12 H 0.566115 0.558156 1.156769 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5545(5) 0.4206(3) 1.1715(2) 0.0353(7) Uani 1 1 d . . . . .
H13 H 0.530770 0.419965 1.238980 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5706(5) 0.3411(2) 1.1213(2) 0.0315(7) Uani 1 1 d . . . . .
H14 H 0.561690 0.286817 1.155633 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6006(4) 0.3400(2) 1.0176(2) 0.0244(6) Uani 1 1 d . . . . .
C16 C 0.6151(4) 0.2579(2) 0.9641(2) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.607100 0.203492 0.998134 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6406(4) 0.2565(2) 0.8632(2) 0.0257(6) Uani 1 1 d . . . . .
H17 H 0.651126 0.202502 0.828596 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6500(4) 0.34025(18) 0.8147(2) 0.0213(5) Uani 1 1 d . . . . .
C19 C 0.7131(4) 0.44247(18) 0.6970(2) 0.0211(5) Uani 1 1 d . . . . .
H19 H 0.852804 0.446599 0.699893 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2069(4) 0.44846(18) 0.8489(2) 0.0204(5) Uani 1 1 d . . . . .
C21 C 0.1470(4) 0.47067(19) 0.9427(2) 0.0258(6) Uani 1 1 d . . . . .
H21 H 0.139253 0.530849 0.961876 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0988(4) 0.4027(2) 1.0075(2) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.057664 0.416709 1.070405 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4940(5) 0.7607(2) 0.6241(2) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.578068 0.800218 0.595012 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1631(4) 0.2910(2) 0.8819(2) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.165651 0.230974 0.861661 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2096(4) 0.35975(19) 0.8169(2) 0.0234(6) Uani 1 1 d . . . . .
H25 H 0.242443 0.346163 0.752336 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6413(4) 0.47366(18) 0.5952(2) 0.0209(5) Uani 1 1 d . . . . .
C27 C 0.4622(4) 0.44871(19) 0.5557(2) 0.0231(6) Uani 1 1 d . . . . .
H27 H 0.388722 0.407489 0.589356 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3928(4) 0.48562(19) 0.4654(2) 0.0232(5) Uani 1 1 d . . . . .
C29 C 0.5004(5) 0.5486(2) 0.4160(2) 0.0259(6) Uani 1 1 d . . . . .
H29 H 0.452205 0.574531 0.356935 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6803(4) 0.57275(19) 0.4550(2) 0.0254(6) Uani 1 1 d . . . . .
C31 C 0.7521(4) 0.5344(2) 0.5442(2) 0.0235(5) Uani 1 1 d . . . . .
H31 H 0.873885 0.549448 0.569334 0.028 Uiso 1 1 calc R U . . .
C32 C 1.0803(5) 0.7185(3) 0.3865(2) 0.0413(7) Uani 1 1 d . . . . .
H32A H 1.080443 0.702647 0.317254 0.062 Uiso 1 1 calc R U . . .
H32B H 1.208820 0.717371 0.414681 0.062 Uiso 1 1 calc R U . . .
H32C H 1.028168 0.778006 0.393240 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7893(5) 0.6403(2) 0.3983(2) 0.0319(7) Uani 1 1 d . . . . .
C34 C 0.2037(5) 0.4544(2) 0.4224(2) 0.0277(6) Uani 1 1 d . . . . .
C35 C -0.0092(5) 0.4606(3) 0.2811(3) 0.0413(8) Uani 1 1 d . . . . .
H35A H -0.034612 0.497661 0.223275 0.062 Uiso 1 1 calc R U . . .
H35B H -0.112709 0.465967 0.324951 0.062 Uiso 1 1 calc R U . . .
H35C H 0.003354 0.398795 0.260952 0.062 Uiso 1 1 calc R U . . .
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_
_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
C18 O1 C19 105.3(2) . . ?
C34 O3 C35 116.2(3) . . ?
C33 O4 C32 115.4(3) . . ?
C1 N1 N2 103.3(2) . . ?
N1 N2 C20 116.4(2) . . ?
C7 N2 N1 114.2(2) . . ?
C7 N2 C20 128.8(2) . . ?
N1 C1 C2 127.8(3) . . ?
N1 C1 C6 111.7(2) . . ?
C6 C1 C2 120.5(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C23 122.0(3) . . ?
C23 C3 H3 119.0 . . ?
C22 C4 Br1 118.8(2) . . ?
C22 C4 C24 121.3(3) . . ?
C24 C4 Br1 119.9(2) . . ?
C6 C5 H5 121.2 . . ?
C23 C5 H5 121.2 . . ?
C23 C5 C6 117.6(3) . . ?
C1 C6 C5 120.9(3) . . ?
C7 C6 C1 106.0(2) . . ?
C7 C6 C5 133.1(3) . . ?
N2 C7 C6 104.7(2) . . ?
N2 C7 C8 130.0(2) . . ?
C6 C7 C8 125.2(2) . . ?
C7 C8 H8 108.5 . . ?
C7 C8 C19 114.6(2) . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 H8 108.5 . . ?
C9 C8 C19 99.1(2) . . ?
C19 C8 H8 108.5 . . ?
C10 C9 C8 130.3(2) . . ?
C18 C9 C8 108.8(2) . . ?
C18 C9 C10 120.7(3) . . ?
C9 C10 C11 122.9(3) . . ?
C9 C10 C15 117.5(3) . . ?
C11 C10 C15 119.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.5(3) . . ?
C16 C15 C10 119.7(3) . . ?
C16 C15 C14 121.7(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.1(3) . . ?
C18 C17 H17 121.5 . . ?
O1 C18 C17 123.2(3) . . ?
C9 C18 O1 113.7(2) . . ?
C9 C18 C17 123.0(3) . . ?
O1 C19 C8 105.9(2) . . ?
O1 C19 H19 107.9 . . ?
O1 C19 C26 110.8(2) . . ?
C8 C19 H19 107.9 . . ?
C26 C19 C8 116.2(2) . . ?
C26 C19 H19 107.9 . . ?
C21 C20 N2 117.9(2) . . ?
C25 C20 N2 120.9(3) . . ?
C25 C20 C21 121.2(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C4 C22 H22 120.3 . . ?
C21 C22 C4 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C3 C23 H23 119.1 . . ?
C5 C23 C3 121.7(3) . . ?
C5 C23 H23 119.1 . . ?
C4 C24 H24 120.5 . . ?
C4 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 119.5(3) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C19 121.4(3) . . ?
C27 C26 C31 120.0(3) . . ?
C31 C26 C19 118.4(3) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C34 118.8(3) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 C34 121.0(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 C33 117.3(3) . . ?
C31 C30 C33 122.6(3) . . ?
C26 C31 C30 119.9(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 C30 112.3(3) . . ?
O5 C33 O4 123.9(3) . . ?
O5 C33 C30 123.8(3) . . ?
O2 C34 O3 123.9(3) . . ?
O2 C34 C28 124.6(3) . . ?
O3 C34 C28 111.4(3) . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C4 1.898(3) . ?
O1 C18 1.377(3) . ?
O1 C19 1.452(3) . ?
O2 C34 1.201(4) . ?
O3 C34 1.338(4) . ?
O3 C35 1.440(4) . ?
O4 C32 1.453(4) . ?
O4 C33 1.335(4) . ?
O5 C33 1.206(4) . ?
N1 N2 1.371(3) . ?
N1 C1 1.353(4) . ?
N2 C7 1.365(3) . ?
N2 C20 1.443(3) . ?
C1 C2 1.419(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C23 1.421(5) . ?
C4 C22 1.388(4) . ?
C4 C24 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(4) . ?
C5 C23 1.356(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.508(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.507(4) . ?
C8 C19 1.574(4) . ?
C9 C10 1.406(4) . ?
C9 C18 1.370(4) . ?
C10 C11 1.414(4) . ?
C10 C15 1.424(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.417(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.419(4) . ?
C15 C16 1.418(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(4) . ?
C19 H19 0.9800 . ?
C19 C26 1.507(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.383(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(4) . ?
C26 C31 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(4) . ?
C28 C29 1.389(4) . ?
C28 C34 1.493(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(4) . ?
C30 C31 1.397(4) . ?
C30 C33 1.490(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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 C4 C22 C21 174.0(2) . . . . ?
Br1 C4 C24 C25 -174.5(2) . . . . ?
O1 C19 C26 C27 40.4(3) . . . . ?
O1 C19 C26 C31 -144.7(2) . . . . ?
N1 N2 C7 C6 -0.2(3) . . . . ?
N1 N2 C7 C8 -176.7(3) . . . . ?
N1 N2 C20 C21 -68.3(3) . . . . ?
N1 N2 C20 C25 112.9(3) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C6 C5 -179.8(3) . . . . ?
N1 C1 C6 C7 1.3(3) . . . . ?
N2 N1 C1 C2 177.8(3) . . . . ?
N2 N1 C1 C6 -1.4(3) . . . . ?
N2 C7 C8 C9 -17.8(4) . . . . ?
N2 C7 C8 C19 97.7(3) . . . . ?
N2 C20 C21 C22 -175.3(3) . . . . ?
N2 C20 C25 C24 174.7(3) . . . . ?
C1 N1 N2 C7 1.0(3) . . . . ?
C1 N1 N2 C20 172.6(2) . . . . ?
C1 C2 C3 C23 -1.0(5) . . . . ?
C1 C6 C7 N2 -0.6(3) . . . . ?
C1 C6 C7 C8 176.1(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 -178.0(3) . . . . ?
C2 C3 C23 C5 0.0(5) . . . . ?
C4 C24 C25 C20 0.7(4) . . . . ?
C5 C6 C7 N2 -179.4(3) . . . . ?
C5 C6 C7 C8 -2.7(5) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C5 C23 C3 1.5(4) . . . . ?
C6 C7 C8 C9 166.4(2) . . . . ?
C6 C7 C8 C19 -78.1(3) . . . . ?
C7 N2 C20 C21 101.9(3) . . . . ?
C7 N2 C20 C25 -76.9(4) . . . . ?
C7 C8 C9 C10 -67.3(4) . . . . ?
C7 C8 C9 C18 107.6(3) . . . . ?
C7 C8 C19 O1 -100.3(2) . . . . ?
C7 C8 C19 C26 23.1(3) . . . . ?
C8 C9 C10 C11 -5.9(5) . . . . ?
C8 C9 C10 C15 172.9(3) . . . . ?
C8 C9 C18 O1 1.2(3) . . . . ?
C8 C9 C18 C17 -175.6(3) . . . . ?
C8 C19 C26 C27 -80.5(3) . . . . ?
C8 C19 C26 C31 94.4(3) . . . . ?
C9 C8 C19 O1 25.3(2) . . . . ?
C9 C8 C19 C26 148.7(2) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C9 C10 C15 C14 -177.8(3) . . . . ?
C9 C10 C15 C16 2.0(4) . . . . ?
C10 C9 C18 O1 176.7(2) . . . . ?
C10 C9 C18 C17 -0.2(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C15 C16 C17 -1.0(4) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C11 C10 C15 C16 -179.2(3) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C12 C13 C14 C15 -2.1(5) . . . . ?
C13 C14 C15 C10 0.6(5) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C15 C10 C11 C12 -1.3(5) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 O1 -175.4(3) . . . . ?
C16 C17 C18 C9 1.2(4) . . . . ?
C18 O1 C19 C8 -25.8(3) . . . . ?
C18 O1 C19 C26 -152.6(2) . . . . ?
C18 C9 C10 C11 179.8(3) . . . . ?
C18 C9 C10 C15 -1.4(4) . . . . ?
C19 O1 C18 C9 16.1(3) . . . . ?
C19 O1 C18 C17 -167.1(3) . . . . ?
C19 C8 C9 C10 168.9(3) . . . . ?
C19 C8 C9 C18 -16.2(3) . . . . ?
C19 C26 C27 C28 173.9(2) . . . . ?
C19 C26 C31 C30 -172.6(3) . . . . ?
C20 N2 C7 C6 -170.6(3) . . . . ?
C20 N2 C7 C8 13.0(5) . . . . ?
C20 C21 C22 C4 0.4(5) . . . . ?
C21 C20 C25 C24 -4.1(4) . . . . ?
C22 C4 C24 C25 3.2(4) . . . . ?
C23 C5 C6 C1 -1.9(4) . . . . ?
C23 C5 C6 C7 176.7(3) . . . . ?
C24 C4 C22 C21 -3.8(5) . . . . ?
C25 C20 C21 C22 3.5(4) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 C34 177.2(3) . . . . ?
C27 C26 C31 C30 2.3(4) . . . . ?
C27 C28 C29 C30 2.0(4) . . . . ?
C27 C28 C34 O2 3.1(5) . . . . ?
C27 C28 C34 O3 -174.4(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C28 C29 C30 C33 179.7(3) . . . . ?
C29 C28 C34 O2 -178.3(3) . . . . ?
C29 C28 C34 O3 4.1(4) . . . . ?
C29 C30 C31 C26 -1.6(4) . . . . ?
C29 C30 C33 O4 -175.8(3) . . . . ?
C29 C30 C33 O5 2.7(5) . . . . ?
C31 C26 C27 C28 -0.9(4) . . . . ?
C31 C30 C33 O4 4.4(4) . . . . ?
C31 C30 C33 O5 -177.1(4) . . . . ?
C32 O4 C33 O5 0.8(5) . . . . ?
C32 O4 C33 C30 179.3(3) . . . . ?
C33 C30 C31 C26 178.1(3) . . . . ?
C34 C28 C29 C30 -176.5(3) . . . . ?
C35 O3 C34 O2 -0.7(5) . . . . ?
C35 O3 C34 C28 176.8(3) . . . . ?
