#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:09:49 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132427.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_7132427
loop_
_publ_author_name
'Chen, Longkun'
'Zhang, Mingshuai'
'Liu, Meichen'
'Liu, Zhuoyuan'
'Qiu, Yuetong'
'Zhang, Zhilai'
'Yu, Fuchao'
'Huang, Jiuzhong'
_publ_section_title
;
 Rh(III)-catalyzed selective mono- and dual-functionalization/cyclization
 of 1-aryl-5-aminopyrazoles with iodonium ylides.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              432
_journal_page_last               435
_journal_paper_doi               10.1039/d3cc05266d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C32 H32 Br N3 O3 S, C H4 O'
_chemical_formula_sum            'C33 H36 Br N3 O4 S'
_chemical_formula_weight         650.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                113.225(5)
_cell_angle_beta                 97.316(5)
_cell_angle_gamma                101.109(6)
_cell_formula_units_Z            2
_cell_length_a                   9.915(3)
_cell_length_b                   13.033(4)
_cell_length_c                   14.176(4)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.37
_cell_volume                     1609.3(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9823
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.721
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.8230.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+1.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4176
_reflns_number_total             7049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05266d1.cif
_cod_data_source_block           230611yfc_0m
_cod_depositor_comments
'Adding full bibliography for 7132426--7132427.cif.'
_cod_original_cell_volume        1609.4(8)
_cod_database_code               7132427
_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.
;
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.770
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00R(H00C,H00D), C00S(H00E,H00F), C013(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00L(H00L), C00O(H00O), C00P(H00P), C00T(H00T), C00W(H00W),
 C00Z(H00Z), C012(H012)
2.c Idealised Me refined as rotating group:
 C00V(H00G,H00H,H00I), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C014(H01I,
 H01J,H01K), C015(H01L,H01M,H01N), C016(H01O,H01P,H01Q)
2.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O00U(H00U)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Br00 Br 0.68845(8) 0.91441(6) 1.13543(5) 0.1168(3) Uani 1 1 d . . . . .
S002 S 0.32160(9) 0.54116(7) 0.67676(8) 0.0468(3) Uani 1 1 d . . . . .
O003 O 0.5916(2) -0.04162(17) 0.41018(18) 0.0388(5) Uani 1 1 d . . . . .
H003 H 0.559967 -0.108430 0.401530 0.058 Uiso 1 1 calc R U . . .
O004 O 0.4137(3) 0.25433(19) 0.3826(2) 0.0503(7) Uani 1 1 d . . . . .
O005 O 1.0185(3) 0.4519(2) 0.79242(19) 0.0490(6) Uani 1 1 d . . . . .
N006 N 0.4566(3) 0.2583(2) 0.6086(2) 0.0321(6) Uani 1 1 d . . . . .
N007 N 0.6339(3) 0.5300(2) 0.6234(2) 0.0320(6) Uani 1 1 d . . . . .
H007 H 0.617479 0.565109 0.584774 0.038 Uiso 1 1 calc R U . . .
N008 N 0.5633(3) 0.3329(2) 0.5963(2) 0.0291(6) Uani 1 1 d . . . . .
C009 C 0.7627(3) 0.5646(2) 0.6957(2) 0.0288(7) Uani 1 1 d . . . . .
C00A C 0.5348(3) 0.4360(2) 0.6179(2) 0.0284(7) Uani 1 1 d . . . . .
C00B C 0.3615(3) 0.3169(3) 0.6382(3) 0.0346(7) Uani 1 1 d . . . . .
C00C C 0.6777(3) 0.2978(2) 0.5518(2) 0.0270(6) Uani 1 1 d . . . . .
C00D C 0.6531(3) 0.1936(2) 0.4610(2) 0.0296(7) Uani 1 1 d . . . . .
C00E C 0.8384(3) 0.4877(2) 0.6934(2) 0.0308(7) Uani 1 1 d . . . . .
C00F C 0.5115(3) 0.1127(2) 0.4045(2) 0.0312(7) Uani 1 1 d . . . . .
C00G C 0.8110(3) 0.3730(2) 0.6021(2) 0.0305(7) Uani 1 1 d . . . . .
C00H C 0.4057(3) 0.4292(3) 0.6437(3) 0.0346(7) Uani 1 1 d . . . . .
C00I C 0.8042(3) 0.6878(3) 0.7748(3) 0.0379(8) Uani 1 1 d . . . . .
H00A H 0.745234 0.696827 0.825524 0.045 Uiso 1 1 calc R U . . .
H00B H 0.786142 0.735587 0.739214 0.045 Uiso 1 1 calc R U . . .
C00J C 0.9558(3) 0.5211(3) 0.7841(3) 0.0353(7) Uani 1 1 d . . . . .
C00K C 0.4872(3) -0.0023(2) 0.3812(2) 0.0311(7) Uani 1 1 d . . . . .
C00L C 0.7710(4) 0.1664(3) 0.4242(3) 0.0400(8) Uani 1 1 d . . . . .
H00L H 0.759280 0.097517 0.364998 0.048 Uiso 1 1 calc R U . . .
C00M C 0.4250(3) 0.6400(3) 0.8044(3) 0.0411(8) Uani 1 1 d . . . . .
C00N C 0.9583(4) 0.7320(3) 0.8337(3) 0.0390(8) Uani 1 1 d . . . . .
C00O C 0.9252(3) 0.3419(3) 0.5609(3) 0.0406(8) Uani 1 1 d . . . . .
H00O H 1.015615 0.391025 0.592712 0.049 Uiso 1 1 calc R U . . .
C00P C 0.9053(4) 0.2391(3) 0.4735(3) 0.0443(9) Uani 1 1 d . . . . .
H00P H 0.982332 0.218513 0.447478 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.3961(4) 0.1552(3) 0.3742(3) 0.0420(8) Uani 1 1 d . . . . .
C00R C 0.3482(4) -0.0897(3) 0.3253(3) 0.0430(8) Uani 1 1 d . . . . .
H00C H 0.308982 -0.112452 0.375619 0.052 Uiso 1 1 calc R U . . .
H00D H 0.364162 -0.157973 0.272100 0.052 Uiso 1 1 calc R U . . .
C00S C 0.9914(4) 0.6422(3) 0.8706(3) 0.0477(9) Uani 1 1 d . . . . .
H00E H 1.091130 0.665825 0.903225 0.057 Uiso 1 1 calc R U . . .
H00F H 0.939418 0.641524 0.923934 0.057 Uiso 1 1 calc R U . . .
C00T C 0.4464(4) 0.7575(3) 0.8309(3) 0.0517(10) Uani 1 1 d . . . . .
H00T H 0.408440 0.781690 0.782406 0.062 Uiso 1 1 calc R U . . .
O00U O 1.2134(5) 0.4602(4) 0.9641(4) 0.1125(14) Uani 1 1 d . . . . .
H00U H 1.152450 0.457761 0.917816 0.169 Uiso 1 1 calc R U . . .
C00V C 0.2335(4) 0.2649(3) 0.6651(4) 0.0544(10) Uani 1 1 d . . . . .
H00G H 0.160874 0.219491 0.602108 0.082 Uiso 1 1 calc R U . . .
H00H H 0.200840 0.325441 0.713145 0.082 Uiso 1 1 calc R U . . .
H00I H 0.256127 0.216250 0.697501 0.082 Uiso 1 1 calc R U . . .
C00W C 0.4839(4) 0.6058(3) 0.8766(3) 0.0571(10) Uani 1 1 d . . . . .
H00W H 0.469788 0.527239 0.859076 0.068 Uiso 1 1 calc R U . . .
C00X C 0.2406(4) -0.0496(3) 0.2729(3) 0.0558(11) Uani 1 1 d . . . . .
C00Y C 0.5812(5) 0.8018(4) 1.0004(3) 0.0648(12) Uani 1 1 d . . . . .
C00Z C 0.5241(5) 0.8379(3) 0.9292(4) 0.0640(12) Uani 1 1 d . . . . .
H00Z H 0.538062 0.916540 0.947337 0.077 Uiso 1 1 calc R U . . .
C010 C 1.0531(4) 0.7484(4) 0.7619(4) 0.0640(12) Uani 1 1 d . . . . .
H01A H 1.035153 0.676888 0.699992 0.096 Uiso 1 1 calc R U . . .
H01B H 1.150042 0.771199 0.798385 0.096 Uiso 1 1 calc R U . . .
H01C H 1.034061 0.807385 0.741929 0.096 Uiso 1 1 calc R U . . .
C011 C 0.9796(5) 0.8484(3) 0.9278(3) 0.0659(13) Uani 1 1 d . . . . .
H01D H 0.953974 0.902511 0.903386 0.099 Uiso 1 1 calc R U . . .
H01E H 1.076830 0.877375 0.964796 0.099 Uiso 1 1 calc R U . . .
H01F H 0.921393 0.838378 0.974366 0.099 Uiso 1 1 calc R U . . .
C012 C 0.5640(5) 0.6864(4) 0.9749(4) 0.0699(12) Uani 1 1 d . . . . .
H012 H 0.605250 0.662708 1.022655 0.084 Uiso 1 1 calc R U . . .
C013 C 0.2511(4) 0.0741(3) 0.3390(4) 0.0764(15) Uani 1 1 d . . . . .
H01G H 0.215795 0.079490 0.401089 0.092 Uiso 1 1 calc R U . . .
H01H H 0.189711 0.100223 0.299677 0.092 Uiso 1 1 calc R U . . .
C014 C 0.0961(5) -0.1301(4) 0.2388(5) 0.102(2) Uani 1 1 d . . . . .
H01I H 0.099671 -0.207476 0.196274 0.153 Uiso 1 1 calc R U . . .
H01J H 0.033855 -0.106612 0.198542 0.153 Uiso 1 1 calc R U . . .
H01K H 0.061874 -0.127972 0.299775 0.153 Uiso 1 1 calc R U . . .
C015 C 0.2838(6) -0.0550(5) 0.1686(4) 0.0967(18) Uani 1 1 d . . . . .
H01L H 0.379541 -0.009927 0.184949 0.145 Uiso 1 1 calc R U . . .
H01M H 0.222565 -0.024507 0.135120 0.145 Uiso 1 1 calc R U . . .
H01N H 0.275807 -0.134047 0.122011 0.145 Uiso 1 1 calc R U . . .
C016 C 1.2433(7) 0.5654(6) 1.0506(5) 0.1055(19) Uani 1 1 d . . . . .
H01O H 1.295202 0.624956 1.035242 0.158 Uiso 1 1 calc R U . . .
H01P H 1.298741 0.562390 1.109618 0.158 Uiso 1 1 calc R U . . .
H01Q H 1.156839 0.582288 1.067122 0.158 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 0.0033 0.0016 '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 -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C00H S002 C00M 101.91(15) . . ?
C00K O003 H003 109.5 . . ?
C00B N006 N008 105.6(2) . . ?
C009 N007 H007 122.0 . . ?
C00A N007 H007 122.0 . . ?
C00A N007 C009 116.0(2) . . ?
N006 N008 C00C 122.9(2) . . ?
C00A N008 N006 110.9(2) . . ?
C00A N008 C00C 125.6(3) . . ?
N007 C009 C00I 115.1(2) . . ?
C00E C009 N007 120.8(3) . . ?
C00E C009 C00I 124.1(3) . . ?
N008 C00A N007 121.6(3) . . ?
N008 C00A C00H 107.6(3) . . ?
C00H C00A N007 130.3(3) . . ?
N006 C00B C00H 110.5(3) . . ?
N006 C00B C00V 120.8(3) . . ?
C00H C00B C00V 128.6(3) . . ?
C00D C00C N008 120.8(3) . . ?
C00G C00C N008 116.2(2) . . ?
C00G C00C C00D 123.0(3) . . ?
C00C C00D C00F 124.1(3) . . ?
C00L C00D C00C 116.5(3) . . ?
C00L C00D C00F 119.3(3) . . ?
C009 C00E C00G 122.8(3) . . ?
C009 C00E C00J 118.4(3) . . ?
C00J C00E C00G 118.8(2) . . ?
C00K C00F C00D 120.8(3) . . ?
C00K C00F C00Q 119.0(3) . . ?
C00Q C00F C00D 120.3(3) . . ?
C00C C00G C00E 124.0(3) . . ?
C00C C00G C00O 117.9(3) . . ?
C00O C00G C00E 118.0(3) . . ?
C00A C00H S002 124.9(2) . . ?
C00A C00H C00B 105.3(3) . . ?
C00B C00H S002 129.8(3) . . ?
C009 C00I H00A 108.7 . . ?
C009 C00I H00B 108.7 . . ?
C009 C00I C00N 114.2(3) . . ?
H00A C00I H00B 107.6 . . ?
C00N C00I H00A 108.7 . . ?
C00N C00I H00B 108.7 . . ?
O005 C00J C00E 121.7(3) . . ?
O005 C00J C00S 120.2(3) . . ?
C00E C00J C00S 117.9(3) . . ?
O003 C00K C00F 119.4(3) . . ?
O003 C00K C00R 116.2(2) . . ?
C00F C00K C00R 124.5(3) . . ?
C00D C00L H00L 119.2 . . ?
C00P C00L C00D 121.7(3) . . ?
C00P C00L H00L 119.2 . . ?
C00T C00M S002 117.2(3) . . ?
C00W C00M S002 123.5(3) . . ?
C00W C00M C00T 119.3(4) . . ?
C00I C00N C00S 107.6(3) . . ?
C00I C00N C011 109.0(3) . . ?
C010 C00N C00I 110.2(3) . . ?
C010 C00N C00S 110.4(3) . . ?
C010 C00N C011 109.0(3) . . ?
C011 C00N C00S 110.7(3) . . ?
C00G C00O H00O 119.7 . . ?
C00P C00O C00G 120.6(3) . . ?
C00P C00O H00O 119.7 . . ?
C00L C00P H00P 119.9 . . ?
C00O C00P C00L 120.2(3) . . ?
C00O C00P H00P 119.9 . . ?
O004 C00Q C00F 122.3(3) . . ?
O004 C00Q C013 121.0(3) . . ?
C00F C00Q C013 116.5(3) . . ?
C00K C00R H00C 108.5 . . ?
C00K C00R H00D 108.5 . . ?
C00K C00R C00X 115.1(3) . . ?
H00C C00R H00D 107.5 . . ?
C00X C00R H00C 108.5 . . ?
C00X C00R H00D 108.5 . . ?
C00J C00S C00N 114.3(3) . . ?
C00J C00S H00E 108.7 . . ?
C00J C00S H00F 108.7 . . ?
C00N C00S H00E 108.7 . . ?
C00N C00S H00F 108.7 . . ?
H00E C00S H00F 107.6 . . ?
C00M C00T H00T 120.1 . . ?
C00Z C00T C00M 119.7(4) . . ?
C00Z C00T H00T 120.1 . . ?
C016 O00U H00U 109.5 . . ?
C00B C00V H00G 109.5 . . ?
C00B C00V H00H 109.5 . . ?
C00B C00V H00I 109.5 . . ?
H00G C00V H00H 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00M C00W H00W 119.4 . . ?
C00M C00W C012 121.1(4) . . ?
C012 C00W H00W 119.4 . . ?
C00R C00X C015 106.4(4) . . ?
C013 C00X C00R 110.1(3) . . ?
C013 C00X C014 115.5(4) . . ?
C013 C00X C015 106.3(4) . . ?
C014 C00X C00R 112.4(3) . . ?
C014 C00X C015 105.5(4) . . ?
C00Z C00Y Br00 119.2(3) . . ?
C012 C00Y Br00 119.7(4) . . ?
C012 C00Y C00Z 121.1(4) . . ?
C00T C00Z C00Y 120.0(4) . . ?
C00T C00Z H00Z 120.0 . . ?
C00Y C00Z H00Z 120.0 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00N C011 H01D 109.5 . . ?
C00N C011 H01E 109.5 . . ?
C00N C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00W C012 H012 120.6 . . ?
C00Y C012 C00W 118.8(4) . . ?
C00Y C012 H012 120.6 . . ?
C00Q C013 H01G 108.3 . . ?
C00Q C013 H01H 108.3 . . ?
C00X C013 C00Q 115.8(4) . . ?
C00X C013 H01G 108.3 . . ?
C00X C013 H01H 108.3 . . ?
H01G C013 H01H 107.4 . . ?
C00X C014 H01I 109.5 . . ?
C00X C014 H01J 109.5 . . ?
C00X C014 H01K 109.5 . . ?
H01I C014 H01J 109.5 . . ?
H01I C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00X C015 H01L 109.5 . . ?
C00X C015 H01M 109.5 . . ?
C00X C015 H01N 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
O00U C016 H01O 109.5 . . ?
O00U C016 H01P 109.5 . . ?
O00U C016 H01Q 109.5 . . ?
H01O C016 H01P 109.5 . . ?
H01O C016 H01Q 109.5 . . ?
H01P C016 H01Q 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
Br00 C00Y 1.900(4) . ?
S002 C00H 1.753(3) . ?
S002 C00M 1.779(4) . ?
O003 H003 0.8200 . ?
O003 C00K 1.329(3) . ?
O004 C00Q 1.225(4) . ?
O005 C00J 1.223(4) . ?
N006 N008 1.371(3) . ?
N006 C00B 1.332(4) . ?
N007 H007 0.8600 . ?
N007 C009 1.402(4) . ?
N007 C00A 1.383(4) . ?
N008 C00A 1.350(3) . ?
N008 C00C 1.432(4) . ?
C009 C00E 1.357(4) . ?
C009 C00I 1.488(4) . ?
C00A C00H 1.372(4) . ?
C00B C00H 1.412(4) . ?
C00B C00V 1.487(5) . ?
C00C C00D 1.404(4) . ?
C00C C00G 1.388(4) . ?
C00D C00F 1.484(4) . ?
C00D C00L 1.391(4) . ?
C00E C00G 1.487(4) . ?
C00E C00J 1.476(4) . ?
C00F C00K 1.364(4) . ?
C00F C00Q 1.452(4) . ?
C00G C00O 1.395(4) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C00N 1.523(4) . ?
C00J C00S 1.506(5) . ?
C00K C00R 1.493(4) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.383(5) . ?
C00M C00T 1.390(5) . ?
C00M C00W 1.376(5) . ?
C00N C00S 1.528(5) . ?
C00N C010 1.518(5) . ?
C00N C011 1.527(5) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.376(5) . ?
C00P H00P 0.9300 . ?
C00Q C013 1.499(5) . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00R C00X 1.511(5) . ?
C00S H00E 0.9700 . ?
C00S H00F 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.377(6) . ?
O00U H00U 0.8200 . ?
O00U C016 1.377(7) . ?
C00V H00G 0.9600 . ?
C00V H00H 0.9600 . ?
C00V H00I 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C012 1.385(6) . ?
C00X C013 1.485(6) . ?
C00X C014 1.494(6) . ?
C00X C015 1.570(7) . ?
C00Y C00Z 1.376(6) . ?
C00Y C012 1.370(6) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C013 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C014 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 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
Br00 C00Y C00Z C00T 179.8(3) . . . . ?
Br00 C00Y C012 C00W 179.2(3) . . . . ?
S002 C00M C00T C00Z 179.2(3) . . . . ?
S002 C00M C00W C012 179.8(3) . . . . ?
O003 C00K C00R C00X -167.5(3) . . . . ?
O004 C00Q C013 C00X 144.9(4) . . . . ?
O005 C00J C00S C00N 154.2(3) . . . . ?
N006 N008 C00A N007 172.1(3) . . . . ?
N006 N008 C00A C00H -0.8(3) . . . . ?
N006 N008 C00C C00D 44.1(4) . . . . ?
N006 N008 C00C C00G -137.1(3) . . . . ?
N006 C00B C00H S002 179.3(2) . . . . ?
N006 C00B C00H C00A -1.2(4) . . . . ?
N007 C009 C00E C00G 15.1(5) . . . . ?
N007 C009 C00E C00J -166.9(3) . . . . ?
N007 C009 C00I C00N -165.2(3) . . . . ?
N007 C00A C00H S002 8.7(5) . . . . ?
N007 C00A C00H C00B -170.8(3) . . . . ?
N008 N006 C00B C00H 0.8(3) . . . . ?
N008 N006 C00B C00V -176.4(3) . . . . ?
N008 C00A C00H S002 -179.3(2) . . . . ?
N008 C00A C00H C00B 1.2(3) . . . . ?
N008 C00C C00D C00F -0.1(4) . . . . ?
N008 C00C C00D C00L -179.5(3) . . . . ?
N008 C00C C00G C00E -3.6(4) . . . . ?
N008 C00C C00G C00O -179.8(3) . . . . ?
C009 N007 C00A N008 -56.8(4) . . . . ?
C009 N007 C00A C00H 114.3(4) . . . . ?
C009 C00E C00G C00C -46.6(5) . . . . ?
C009 C00E C00G C00O 129.6(3) . . . . ?
C009 C00E C00J O005 172.0(3) . . . . ?
C009 C00E C00J C00S -4.3(5) . . . . ?
C009 C00I C00N C00S -47.5(4) . . . . ?
C009 C00I C00N C010 72.9(4) . . . . ?
C009 C00I C00N C011 -167.5(3) . . . . ?
C00A N007 C009 C00E 53.7(4) . . . . ?
C00A N007 C009 C00I -124.2(3) . . . . ?
C00A N008 C00C C00D -126.4(3) . . . . ?
C00A N008 C00C C00G 52.5(4) . . . . ?
C00B N006 N008 C00A 0.0(3) . . . . ?
C00B N006 N008 C00C -171.7(3) . . . . ?
C00C N008 C00A N007 -16.5(4) . . . . ?
C00C N008 C00A C00H 170.6(3) . . . . ?
C00C C00D C00F C00K -128.5(3) . . . . ?
C00C C00D C00F C00Q 50.8(4) . . . . ?
C00C C00D C00L C00P -1.0(5) . . . . ?
C00C C00G C00O C00P -0.6(5) . . . . ?
C00D C00C C00G C00E 175.3(3) . . . . ?
C00D C00C C00G C00O -1.0(4) . . . . ?
C00D C00F C00K O003 0.4(5) . . . . ?
C00D C00F C00K C00R 179.6(3) . . . . ?
C00D C00F C00Q O004 8.6(5) . . . . ?
C00D C00F C00Q C013 -167.2(4) . . . . ?
C00D C00L C00P C00O -0.4(5) . . . . ?
C00E C009 C00I C00N 17.0(5) . . . . ?
C00E C00G C00O C00P -177.1(3) . . . . ?
C00E C00J C00S C00N -29.4(5) . . . . ?
C00F C00D C00L C00P 179.6(3) . . . . ?
C00F C00K C00R C00X 13.3(5) . . . . ?
C00F C00Q C013 C00X -39.3(6) . . . . ?
C00G C00C C00D C00F -178.9(3) . . . . ?
C00G C00C C00D C00L 1.8(4) . . . . ?
C00G C00E C00J O005 -9.9(5) . . . . ?
C00G C00E C00J C00S 173.7(3) . . . . ?
C00G C00O C00P C00L 1.3(5) . . . . ?
C00H S002 C00M C00T 144.1(3) . . . . ?
C00H S002 C00M C00W -35.6(4) . . . . ?
C00I C009 C00E C00G -167.2(3) . . . . ?
C00I C009 C00E C00J 10.8(5) . . . . ?
C00I C00N C00S C00J 53.8(4) . . . . ?
C00J C00E C00G C00C 135.4(3) . . . . ?
C00J C00E C00G C00O -48.4(4) . . . . ?
C00K C00F C00Q O004 -172.1(3) . . . . ?
C00K C00F C00Q C013 12.1(5) . . . . ?
C00K C00R C00X C013 -37.4(5) . . . . ?
C00K C00R C00X C014 -167.7(4) . . . . ?
C00K C00R C00X C015 77.3(4) . . . . ?
C00L C00D C00F C00K 50.9(4) . . . . ?
C00L C00D C00F C00Q -129.8(3) . . . . ?
C00M S002 C00H C00A -72.4(3) . . . . ?
C00M S002 C00H C00B 106.9(3) . . . . ?
C00M C00T C00Z C00Y 0.5(6) . . . . ?
C00M C00W C012 C00Y 1.5(7) . . . . ?
C00Q C00F C00K O003 -178.9(3) . . . . ?
C00Q C00F C00K C00R 0.3(5) . . . . ?
C00R C00X C013 C00Q 50.9(6) . . . . ?
C00T C00M C00W C012 0.1(6) . . . . ?
C00V C00B C00H S002 -3.8(6) . . . . ?
C00V C00B C00H C00A 175.6(3) . . . . ?
C00W C00M C00T C00Z -1.1(6) . . . . ?
C00Z C00Y C012 C00W -2.0(7) . . . . ?
C010 C00N C00S C00J -66.5(4) . . . . ?
C011 C00N C00S C00J 172.7(3) . . . . ?
C012 C00Y C00Z C00T 1.0(7) . . . . ?
C014 C00X C013 C00Q 179.5(4) . . . . ?
C015 C00X C013 C00Q -63.9(5) . . . . ?
