# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_Me1-2_Cl
_database_code_depnum_ccdc_archive 'CCDC 2404216'
loop_
_audit_author_name
_audit_author_address
'Wataru Suzuki'
;University of Hyogo
Japan
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H93 Br4 N4, C2 H3 N, Cl'
_chemical_formula_sum            'C79 H96 Br4 Cl N5'
_chemical_formula_weight         1470.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.2862 0.9623 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0553 0.0529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0551(3)
_cell_length_b                   19.2736(6)
_cell_length_c                   22.0454(6)
_cell_angle_alpha                79.138(2)
_cell_angle_beta                 89.814(2)
_cell_angle_gamma                75.745(3)
_cell_volume                     4062.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13604
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.4820
_cell_measurement_theta_min      1.5160
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            158658
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        14.344
_diffrn_reflns_theta_max         21.706
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   1.00    1.00    --    0.00  45.00   0.00  180
  2  ω      0.00 180.00   1.00    1.00    --    0.00  45.00 -90.00  180
  3  ω      0.00 180.00   1.00    1.00    --    0.00  45.00-180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346866000
_diffrn_orient_matrix_UB_12      -0.0169788000
_diffrn_orient_matrix_UB_13      0.0045758000
_diffrn_orient_matrix_UB_21      0.0169968000
_diffrn_orient_matrix_UB_22      0.0073279000
_diffrn_orient_matrix_UB_23      -0.0162894000
_diffrn_orient_matrix_UB_31      0.0175138000
_diffrn_orient_matrix_UB_32      0.0128693000
_diffrn_orient_matrix_UB_33      0.0088417000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4129
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26002
_reflns_number_total             37954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         37954
_refine_ls_number_restraints     814
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1428
_refine_ls_restrained_S_all      1.162
_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)+(0.0512P)²+28.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2718
_refine_special_details          ?
_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
 C00T-C01V \\sim C00T-C2
 with sigma of 0.02
 C01V-C02E \\sim C2-C1
 with sigma of 0.02
 C01V-C02G \\sim C2-C02H
 with sigma of 0.02
 C01V-C10 \\sim C2-C10A
 with sigma of 0.02
 C00T-C02E \\sim C00T-C1
 with sigma of 0.04
 C00T-C02G \\sim C00T-C02H
 with sigma of 0.04
 C00T-C10 \\sim C00T-C10A
 with sigma of 0.04
 C02E-C02G \\sim C1-C02H
 with sigma of 0.04
 C02E-C10 \\sim C1-C10A
 with sigma of 0.04
 C02G-C10 \\sim C02H-C10A
 with sigma of 0.04
 C01T-C029 \\sim C01T-C0
 with sigma of 0.02
 C01T-C02D \\sim C01T-C3
 with sigma of 0.02
 C01T-C02F \\sim C01T-C4
 with sigma of 0.02
3. Rigid bond restraints
 C02F, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C02H)=Sof(H5)=Sof(HU)=Sof(HV)=Sof(C2)=1-FVAR(1)
 Sof(C01V)=Sof(C02E)=Sof(H2)=Sof(HO)=Sof(HP)=Sof(C02G)=Sof(H4)=Sof(HS)=Sof(HT)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(2)
 Sof(C029)=Sof(H02V)=Sof(H02W)=Sof(H02X)=Sof(C02D)=Sof(H1)=Sof(HM)=Sof(HN)=
 Sof(C02F)=Sof(H3)=Sof(HQ)=Sof(HR)=FVAR(2)
 Fixed Sof: H006(0.5) H007(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), N008(H008), C00F(H00F), C00O(H00O), C00S(H00S),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C017(H017), C01D(H01D), C01E(H01E), C01F(H01F), C01I(H01J),
 C01J(H01K)
6.b Idealised Me refined as rotating group:
 C01G(H01A,H01B,H01C), C01H(H01G,H01H,H01I), C01O(H01L,H01M,H01N), C01P(H01O,
 H01P,H01Q), C01Q(H01R,H01S,H01T), C01R(H01U,H01V,H01W), C01W(H01X,H01Y,H),
 C01Y(H01Z,HA,HB), C01Z(H01,HC,HD), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F),
 C022(H02G,H02H,H02I), C023(H02J,H02K,H02L), C025(H02M,H02N,H02O), C026(H6,HE,
 HF), C027(H02P,H02Q,H02R), C028(H02S,H02T,H02U), C029(H02V,H02W,H02X),
 C02A(H02Y,HG,HH), C02B(H02Z,HI,HJ), C02C(H02,HK,HL), C02D(H1,HM,HN), C02E(H2,
 HO,HP), C02F(H3,HQ,HR), C02G(H4,HS,HT), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C),
 C10A(H10D,H10E,H10F), C02H(H5,HU,HV), C3(H3A,H3B,H3C), C0(H0A,H0B,H0C), C4(H4A,
 H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.97583(5) 0.36823(3) 0.69002(2) 0.02180(11) Uani 1 1 d . . . . .
Br02 Br 0.97694(5) 0.36654(3) 0.85020(2) 0.02281(11) Uani 1 1 d . . . . .
Br03 Br 1.05501(6) 0.85786(4) 0.61550(3) 0.02983(13) Uani 1 1 d . . . . .
Br04 Br 1.04760(6) 0.85936(4) 0.77427(3) 0.03496(15) Uani 1 1 d . . . . .
N006 N 0.7670(4) 0.6529(2) 0.82237(18) 0.0145(6) Uani 1 1 d . . . . .
H006 H 0.811040 0.645737 0.788643 0.017 Uiso 0.5 1 calc R U P A 2
N007 N 0.7717(4) 0.6545(2) 0.62861(18) 0.0151(7) Uani 1 1 d . . . . .
H007 H 0.816446 0.645806 0.664588 0.018 Uiso 0.5 1 calc R U P B 1
N008 N 0.7712(4) 0.7647(2) 0.70826(19) 0.0197(8) Uani 1 1 d . . . . .
H008 H 0.712580 0.737084 0.712350 0.024 Uiso 1 1 calc R U . . .
N009 N 0.7277(5) 0.5458(2) 0.74261(18) 0.0214(8) Uani 1 1 d . . . . .
C00A C 0.7215(4) 0.6046(2) 0.60445(19) 0.0127(7) Uani 1 1 d . . . . .
C00B C 0.9263(5) 0.8283(3) 0.6684(2) 0.0181(8) Uani 1 1 d . . . . .
C00C C 0.8639(5) 0.4374(2) 0.7902(2) 0.0142(7) Uani 1 1 d . . . . .
N00D N 1.4847(5) 0.4612(3) 0.7575(2) 0.0274(10) Uani 1 1 d . . . . .
C00E C 0.8262(4) 0.7898(2) 0.6545(2) 0.0134(7) Uani 1 1 d . . . . .
C00F C 0.6527(5) 0.6405(3) 0.5468(2) 0.0151(7) Uani 1 1 d . . . . .
H00F H 0.607171 0.619329 0.520291 0.018 Uiso 1 1 calc R U . . .
C00G C 0.8632(5) 0.4387(2) 0.72843(19) 0.0141(7) Uani 1 1 d . . . . .
C00H C 0.7213(4) 0.4763(2) 0.59844(19) 0.0114(7) Uani 1 1 d . . . . .
C00I C 0.9234(5) 0.8289(3) 0.7299(2) 0.0184(8) Uani 1 1 d . . . . .
C00J C 0.7418(5) 0.5310(2) 0.6338(2) 0.0144(7) Uani 1 1 d . . . . .
C00K C 0.7229(5) 0.4729(2) 0.90975(19) 0.0148(7) Uani 1 1 d . . . . .
C00L C 0.7196(5) 0.6010(2) 0.8620(2) 0.0150(7) Uani 1 1 d . . . . .
C00M C 0.7404(5) 0.5281(2) 0.8557(2) 0.0141(7) Uani 1 1 d . . . . .
C00N C 0.7766(5) 0.5053(2) 0.7991(2) 0.0162(8) Uani 1 1 d . . . . .
C00O C 0.7005(5) 0.3613(3) 1.0060(2) 0.0166(8) Uani 1 1 d . . . . .
H00O H 0.694313 0.322673 1.038919 0.020 Uiso 1 1 calc R U . . .
C00P C 0.8220(5) 0.7895(2) 0.7540(2) 0.0146(7) Uani 1 1 d . . . . .
C00Q C 0.7778(5) 0.5063(2) 0.6978(2) 0.0147(7) Uani 1 1 d . . . . .
C00R C 0.7776(5) 0.7802(2) 0.8163(2) 0.0145(7) Uani 1 1 d . . . . .
C00S C 0.7758(5) 0.9571(3) 0.4451(2) 0.0179(8) Uani 1 1 d . . . . .
H00S H 0.776324 0.996537 0.412027 0.022 Uiso 1 1 calc R U . . .
C00T C 0.8022(5) 0.8829(3) 0.9438(2) 0.0214(9) Uani 1 1 d D . . . .
C00U C 0.7589(5) 0.4167(3) 1.01893(19) 0.0159(8) Uani 1 1 d . . . . .
C00V C 0.7843(4) 0.7820(2) 0.5959(2) 0.0140(7) Uani 1 1 d . . . . .
C00W C 0.7371(5) 0.9133(3) 0.5509(2) 0.0171(8) Uani 1 1 d . . . . .
H00W H 0.708674 0.922524 0.590339 0.021 Uiso 1 1 calc R U . . .
C00X C 0.6556(5) 0.4235(2) 0.6263(2) 0.0148(7) Uani 1 1 d . . . . .
H00X H 0.618249 0.426724 0.665633 0.018 Uiso 1 1 calc R U . . .
C00Y C 0.8074(5) 0.8258(2) 0.9126(2) 0.0160(8) Uani 1 1 d . . . . .
H00Y H 0.837174 0.776889 0.934529 0.019 Uiso 1 1 calc R U . . .
C00Z C 0.6503(5) 0.6360(3) 0.9094(2) 0.0199(9) Uani 1 1 d . . . . .
H00Z H 0.606076 0.613654 0.942985 0.024 Uiso 1 1 calc R U . . .
C010 C 0.7347(4) 0.9720(2) 0.5026(2) 0.0139(7) Uani 1 1 d . . . . .
C011 C 0.6614(5) 0.4179(3) 0.8996(2) 0.0170(8) Uani 1 1 d . . . . .
H011 H 0.625489 0.419836 0.859386 0.020 Uiso 1 1 calc R U . . .
C012 C 0.7685(4) 0.4740(2) 0.53870(19) 0.0121(7) Uani 1 1 d . . . . .
H012 H 0.810177 0.510932 0.518718 0.014 Uiso 1 1 calc R U . . .
C013 C 0.6636(5) 0.7111(2) 0.5363(2) 0.0148(7) Uani 1 1 d . . . . .
H013 H 0.626552 0.747730 0.501263 0.018 Uiso 1 1 calc R U . . .
C014 C 0.5741(5) 0.3092(3) 0.6328(2) 0.0172(8) Uani 1 1 d . . . . .
C015 C 0.6947(5) 1.0503(3) 0.5145(3) 0.0200(9) Uani 1 1 d . . . . .
C016 C 0.8076(5) 0.4134(2) 0.4441(2) 0.0153(7) Uani 1 1 d . . . . .
C017 C 0.7706(5) 0.4719(3) 0.96942(19) 0.0150(7) Uani 1 1 d . . . . .
H017 H 0.811551 0.509289 0.976520 0.018 Uiso 1 1 calc R U . . .
C018 C 0.6516(5) 0.3608(3) 0.9469(2) 0.0170(8) Uani 1 1 d . . . . .
C019 C 0.7802(4) 0.8414(2) 0.5425(2) 0.0138(7) Uani 1 1 d . . . . .
C01A C 0.7410(4) 0.7199(2) 0.5876(2) 0.0134(7) Uani 1 1 d . . . . .
C01B C 0.6431(4) 0.3664(2) 0.59864(19) 0.0116(7) Uani 1 1 d . . . . .
C01C C 1.3753(6) 0.4540(3) 0.7587(2) 0.0259(10) Uani 1 1 d . . . . .
C01D C 0.6589(5) 0.7064(3) 0.8980(2) 0.0201(9) Uani 1 1 d . . . . .
H01D H 0.621152 0.742218 0.921748 0.024 Uiso 1 1 calc R U . . .
C01E C 0.6926(4) 0.3654(2) 0.53933(19) 0.0115(7) Uani 1 1 d . . . . .
H01E H 0.683334 0.327221 0.519289 0.014 Uiso 1 1 calc R U . . .
C01F C 0.7601(6) 0.9539(3) 0.9110(3) 0.0247(10) Uani 1 1 d . . . . .
H01F H 0.754958 0.993022 0.932184 0.030 Uiso 1 1 calc R U . . .
C01G C 0.5893(6) 1.0588(3) 0.5644(3) 0.0300(12) Uani 1 1 d . . . . .
H01A H 0.513613 1.038119 0.555047 0.045 Uiso 1 1 calc R U . . .
H01B H 0.553435 1.110642 0.565325 0.045 Uiso 1 1 calc R U . . .
H01C H 0.633170 1.032959 0.604682 0.045 Uiso 1 1 calc R U . . .
C01H C 0.4191(6) 0.3430(3) 0.6341(3) 0.0252(10) Uani 1 1 d . . . . .
H01G H 0.404003 0.387748 0.650926 0.038 Uiso 1 1 calc R U . . .
H01H H 0.376350 0.308202 0.660196 0.038 Uiso 1 1 calc R U . . .
H01I H 0.378017 0.354608 0.591997 0.038 Uiso 1 1 calc R U . . .
C01I C 0.8199(5) 0.8288(2) 0.48360(19) 0.0138(7) Uani 1 1 d . . . . .
H01J H 0.849658 0.779958 0.477421 0.017 Uiso 1 1 calc R U . . .
C01J C 0.7288(6) 0.9112(3) 0.8185(2) 0.0222(9) Uani 1 1 d . . . . .
H01K H 0.702732 0.920457 0.775772 0.027 Uiso 1 1 calc R U . . .
C01K C 0.7557(4) 0.4190(2) 0.50805(18) 0.0132(7) Uani 1 1 d . . . . .
C01L C 0.7699(5) 0.8392(2) 0.8504(2) 0.0155(8) Uani 1 1 d . . . . .
C01M C 0.8167(5) 0.8853(3) 0.4346(2) 0.0163(8) Uani 1 1 d . . . . .
C01N C 0.7247(6) 0.9698(3) 0.8474(2) 0.0236(10) Uani 1 1 d . . . . .
C01O C 0.8273(6) 1.0673(3) 0.5365(3) 0.0316(13) Uani 1 1 d . . . . .
H01L H 0.863915 1.033600 0.575204 0.047 Uiso 1 1 calc R U . . .
H01M H 0.806075 1.117592 0.543434 0.047 Uiso 1 1 calc R U . . .
H01N H 0.895726 1.061568 0.504912 0.047 Uiso 1 1 calc R U . . .
C01P C 0.6334(6) 1.1056(3) 0.4563(3) 0.0269(11) Uani 1 1 d . . . . .
H01O H 0.699881 1.102358 0.423698 0.040 Uiso 1 1 calc R U . . .
H01P H 0.611688 1.154883 0.465427 0.040 Uiso 1 1 calc R U . . .
H01Q H 0.549335 1.095015 0.442408 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.9110(6) 0.3399(3) 0.4460(3) 0.0286(11) Uani 1 1 d . . . . .
H01R H 0.988828 0.335451 0.474354 0.043 Uiso 1 1 calc R U . . .
H01S H 0.943963 0.336820 0.404470 0.043 Uiso 1 1 calc R U . . .
H01T H 0.866478 0.300238 0.460399 0.043 Uiso 1 1 calc R U . . .
C01R C 0.9119(8) 0.3408(4) 1.1088(3) 0.0380(15) Uani 1 1 d . . . . .
H01U H 0.866742 0.301100 1.109216 0.057 Uiso 1 1 calc R U . . .
H01V H 0.944546 0.339766 1.150886 0.057 Uiso 1 1 calc R U . . .
H01W H 0.990040 0.334657 1.081908 0.057 Uiso 1 1 calc R U . . .
C01S C 0.8096(5) 0.4140(3) 1.0845(2) 0.0193(8) Uani 1 1 d . . . . .
C01T C 0.8532(5) 0.8700(3) 0.3697(2) 0.0203(8) Uani 1 1 d D . . . .
C01U C 0.7356(5) 0.7168(2) 0.8431(2) 0.0138(7) Uani 1 1 d . . . . .
C01V C 0.8386(15) 0.8688(7) 1.0138(4) 0.030(3) Uani 0.584(11) 1 d D . P C 1
C01W C 0.8802(6) 0.4736(3) 0.4183(2) 0.0257(11) Uani 1 1 d . . . . .
H01X H 0.816289 0.521482 0.416240 0.039 Uiso 1 1 calc R U . . .
H01Y H 0.910446 0.468257 0.376718 0.039 Uiso 1 1 calc R U . . .
H H 0.960015 0.469233 0.445392 0.039 Uiso 1 1 calc R U . . .
C01X C 0.5903(6) 0.3006(3) 0.9326(2) 0.0247(10) Uani 1 1 d . . . . .
C01Y C 0.5951(6) 0.2422(3) 0.6019(2) 0.0214(9) Uani 1 1 d . . . . .
H01Z H 0.558164 0.257766 0.559098 0.032 Uiso 1 1 calc R U . . .
HA H 0.547047 0.207629 0.624661 0.032 Uiso 1 1 calc R U . . .
HB H 0.693374 0.218702 0.602431 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.6348(7) 0.2823(3) 0.6993(2) 0.0252(10) Uani 1 1 d . . . . .
H01 H 0.734650 0.263907 0.698601 0.038 Uiso 1 1 calc R U . . .
HC H 0.594901 0.243105 0.720078 0.038 Uiso 1 1 calc R U . . .
HD H 0.613678 0.322829 0.721664 0.038 Uiso 1 1 calc R U . . .
C020 C 0.4356(7) 0.3315(4) 0.9197(3) 0.0344(13) Uani 1 1 d . . . . .
H02A H 0.392859 0.345018 0.957198 0.052 Uiso 1 1 calc R U . . .
H02B H 0.395807 0.294560 0.907025 0.052 Uiso 1 1 calc R U . . .
H02C H 0.418891 0.374773 0.886498 0.052 Uiso 1 1 calc R U . . .
C021 C 0.6856(6) 0.4208(4) 0.3996(2) 0.0284(11) Uani 1 1 d . . . . .
H02D H 0.638214 0.382626 0.414761 0.043 Uiso 1 1 calc R U . . .
H02E H 0.719080 0.415796 0.358455 0.043 Uiso 1 1 calc R U . . .
H02F H 0.621744 0.468841 0.397145 0.043 Uiso 1 1 calc R U . . .
C022 C 0.6152(7) 0.2343(3) 0.9856(3) 0.0338(13) Uani 1 1 d . . . . .
H02G H 0.714040 0.215490 0.995382 0.051 Uiso 1 1 calc R U . . .
H02H H 0.578331 0.196187 0.973258 0.051 Uiso 1 1 calc R U . . .
H02I H 0.569082 0.248686 1.022199 0.051 Uiso 1 1 calc R U . . .
C023 C 0.5967(7) 0.6049(3) 0.7330(3) 0.0331(12) Uani 1 1 d . . . . .
H02J H 0.544351 0.601219 0.770502 0.050 Uiso 1 1 calc R U . . .
H02K H 0.542133 0.599434 0.698236 0.050 Uiso 1 1 calc R U . . .
H02L H 0.618130 0.652613 0.723882 0.050 Uiso 1 1 calc R U . . .
C024 C 0.6888(8) 1.0492(3) 0.8121(3) 0.0361(14) Uani 1 1 d . . . . .
C025 C 0.8046(9) 1.0849(4) 0.8216(4) 0.0482(18) Uani 1 1 d . . . . .
H02M H 0.783218 1.134544 0.797085 0.072 Uiso 1 1 calc R U . . .
H02N H 0.890737 1.056324 0.808484 0.072 Uiso 1 1 calc R U . . .
H02O H 0.814345 1.086647 0.865501 0.072 Uiso 1 1 calc R U . . .
C026 C 1.2372(7) 0.4434(5) 0.7612(4) 0.0425(17) Uani 1 1 d . . . . .
H6 H 1.227503 0.410344 0.733689 0.064 Uiso 1 1 calc R U . . .
HE H 1.170536 0.490485 0.748033 0.064 Uiso 1 1 calc R U . . .
HF H 1.220460 0.422146 0.803678 0.064 Uiso 1 1 calc R U . . .
C027 C 0.8794(7) 0.4743(4) 1.0892(3) 0.0340(13) Uani 1 1 d . . . . .
H02P H 0.958016 0.470712 1.062490 0.051 Uiso 1 1 calc R U . . .
H02Q H 0.911417 0.469363 1.132094 0.051 Uiso 1 1 calc R U . . .
H02R H 0.814005 0.521835 1.075979 0.051 Uiso 1 1 calc R U . . .
C028 C 0.6536(9) 0.2742(4) 0.8745(3) 0.0443(19) Uani 1 1 d . . . . .
H02S H 0.636351 0.315340 0.839403 0.066 Uiso 1 1 calc R U . . .
H02T H 0.611885 0.236293 0.865110 0.066 Uiso 1 1 calc R U . . .
H02U H 0.752900 0.254103 0.882144 0.066 Uiso 1 1 calc R U . . .
C029 C 0.924(2) 0.7901(9) 0.3698(11) 0.024(5) Uani 0.244(19) 1 d D . P D 1
H02V H 1.008144 0.775458 0.396097 0.036 Uiso 0.244(19) 1 calc R U P D 1
H02W H 0.946443 0.784139 0.327475 0.036 Uiso 0.244(19) 1 calc R U P D 1
H02X H 0.861885 0.759489 0.385754 0.036 Uiso 0.244(19) 1 calc R U P D 1
C02A C 0.5557(8) 1.0909(4) 0.8360(5) 0.0515(19) Uani 1 1 d . . . . .
H02Y H 0.568702 1.090049 0.880240 0.077 Uiso 1 1 calc R U . . .
HG H 0.481556 1.067869 0.829723 0.077 Uiso 1 1 calc R U . . .
HH H 0.531756 1.141571 0.813482 0.077 Uiso 1 1 calc R U . . .
C02B C 0.6854(6) 0.4223(4) 1.1255(3) 0.0360(14) Uani 1 1 d . . . . .
H02Z H 0.619214 0.468925 1.109720 0.054 Uiso 1 1 calc R U . . .
HI H 0.715884 0.421181 1.167933 0.054 Uiso 1 1 calc R U . . .
HJ H 0.641820 0.382187 1.125053 0.054 Uiso 1 1 calc R U . . .
C02C C 0.6685(13) 1.0540(4) 0.7429(3) 0.068(3) Uani 1 1 d . . . . .
H02 H 0.657604 1.104543 0.721336 0.102 Uiso 1 1 calc R U . . .
HK H 0.586120 1.037958 0.734821 0.102 Uiso 1 1 calc R U . . .
HL H 0.748715 1.022521 0.727854 0.102 Uiso 1 1 calc R U . . .
C02D C 0.941(3) 0.9176(15) 0.3373(17) 0.035(7) Uani 0.244(19) 1 d D . P D 1
H1 H 0.908395 0.967180 0.345371 0.053 Uiso 0.244(19) 1 calc R U P D 1
HM H 0.935608 0.919089 0.292697 0.053 Uiso 0.244(19) 1 calc R U P D 1
HN H 1.036865 0.897551 0.352858 0.053 Uiso 0.244(19) 1 calc R U P D 1
C02E C 0.8978(17) 0.7880(6) 1.0401(5) 0.047(4) Uani 0.584(11) 1 d D . P C 1
H2 H 0.834392 0.760151 1.030001 0.071 Uiso 0.584(11) 1 calc R U P C 1
HO H 0.910575 0.780758 1.085160 0.071 Uiso 0.584(11) 1 calc R U P C 1
HP H 0.986541 0.771243 1.022241 0.071 Uiso 0.584(11) 1 calc R U P C 1
C02F C 0.715(2) 0.8855(15) 0.3339(11) 0.025(5) Uani 0.244(19) 1 d D . P D 1
H3 H 0.652908 0.861696 0.359279 0.037 Uiso 0.244(19) 1 calc R U P D 1
HQ H 0.729997 0.866308 0.295572 0.037 Uiso 0.244(19) 1 calc R U P D 1
HR H 0.675022 0.938219 0.323846 0.037 Uiso 0.244(19) 1 calc R U P D 1
C02G C 0.9428(14) 0.9110(7) 1.0234(6) 0.043(3) Uani 0.584(11) 1 d D . P C 1
H4 H 1.029401 0.890060 1.005609 0.064 Uiso 0.584(11) 1 calc R U P C 1
HS H 0.958402 0.908017 1.067818 0.064 Uiso 0.584(11) 1 calc R U P C 1
HT H 0.908023 0.962174 1.003167 0.064 Uiso 0.584(11) 1 calc R U P C 1
C10 C 0.7078(14) 0.8955(9) 1.0459(5) 0.053(4) Uani 0.584(11) 1 d D . P C 1
H10A H 0.674002 0.948395 1.032310 0.080 Uiso 0.584(11) 1 calc R U P C 1
H10B H 0.726629 0.883859 1.090702 0.080 Uiso 0.584(11) 1 calc R U P C 1
H10C H 0.638225 0.871409 1.035318 0.080 Uiso 0.584(11) 1 calc R U P C 1
C1 C 0.7688(19) 0.8142(9) 1.0497(7) 0.040(4) Uani 0.416(11) 1 d D . P C 2
H1A H 0.789239 0.808229 1.094049 0.060 Uiso 0.416(11) 1 calc R U P C 2
H1B H 0.798012 0.766685 1.037219 0.060 Uiso 0.416(11) 1 calc R U P C 2
H1C H 0.669808 0.833871 1.040832 0.060 Uiso 0.416(11) 1 calc R U P C 2
C10A C 0.816(2) 0.9349(9) 1.0416(7) 0.047(5) Uani 0.416(11) 1 d D . P C 2
H10D H 0.724277 0.965099 1.027474 0.070 Uiso 0.416(11) 1 calc R U P C 2
H10E H 0.884504 0.962670 1.028536 0.070 Uiso 0.416(11) 1 calc R U P C 2
H10F H 0.821058 0.920866 1.086747 0.070 Uiso 0.416(11) 1 calc R U P C 2
C02H C 0.9993(15) 0.8320(11) 1.0213(7) 0.043(4) Uani 0.416(11) 1 d D . P C 2
H5 H 1.027773 0.821258 1.065268 0.065 Uiso 0.416(11) 1 calc R U P C 2
HU H 1.049126 0.865645 0.998453 0.065 Uiso 0.416(11) 1 calc R U P C 2
HV H 1.020077 0.786608 1.005261 0.065 Uiso 0.416(11) 1 calc R U P C 2
C2 C 0.8460(16) 0.8668(10) 1.0135(6) 0.025(4) Uani 0.416(11) 1 d D . P C 2
C3 C 0.8723(16) 0.9372(6) 0.3248(4) 0.045(3) Uani 0.756(19) 1 d D . P D 2
H3A H 0.788575 0.976743 0.322042 0.068 Uiso 0.756(19) 1 calc R U P D 2
H3B H 0.890870 0.925157 0.283862 0.068 Uiso 0.756(19) 1 calc R U P D 2
H3C H 0.949797 0.952826 0.339744 0.068 Uiso 0.756(19) 1 calc R U P D 2
C0 C 0.9897(11) 0.8112(6) 0.3743(4) 0.042(3) Uani 0.756(19) 1 d D . P D 2
H0A H 1.063556 0.829579 0.389274 0.063 Uiso 0.756(19) 1 calc R U P D 2
H0B H 1.010644 0.799500 0.333411 0.063 Uiso 0.756(19) 1 calc R U P D 2
H0C H 0.981767 0.767219 0.403156 0.063 Uiso 0.756(19) 1 calc R U P D 2
C4 C 0.7399(11) 0.8422(9) 0.3453(5) 0.048(4) Uani 0.756(19) 1 d D . P D 2
H4A H 0.741945 0.793639 0.369284 0.072 Uiso 0.756(19) 1 calc R U P D 2
H4B H 0.753546 0.839303 0.301738 0.072 Uiso 0.756(19) 1 calc R U P D 2
H4C H 0.650868 0.875678 0.349120 0.072 Uiso 0.756(19) 1 calc R U P D 2
Cl1 Cl 0.99778(16) 0.39037(11) 1.26750(7) 0.0401(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00G 1.874(4) . ?
Br02 C00C 1.863(4) . ?
Br03 C00B 1.861(4) . ?
Br04 C00I 1.857(5) . ?
N006 H006 0.8800 . ?
N006 C00L 1.376(6) . ?
N006 C01U 1.359(6) . ?
N007 H007 0.8800 . ?
N007 C00A 1.378(6) . ?
N007 C01A 1.372(6) . ?
N008 H008 0.8800 . ?
N008 C00E 1.362(6) . ?
N008 C00P 1.347(6) . ?
N009 C00N 1.361(6) . ?
N009 C00Q 1.379(6) . ?
N009 C023 1.499(8) . ?
C00A C00F 1.417(6) . ?
C00A C00J 1.408(6) . ?
C00B C00E 1.454(6) . ?
C00B C00I 1.357(7) . ?
C00C C00G 1.358(6) . ?
C00C C00N 1.431(6) . ?
N00D C01C 1.141(7) . ?
C00E C00V 1.406(6) . ?
C00F H00F 0.9500 . ?
C00F C013 1.368(6) . ?
C00G C00Q 1.418(6) . ?
C00H C00J 1.476(6) . ?
C00H C00X 1.394(6) . ?
C00H C012 1.403(6) . ?
C00I C00P 1.458(6) . ?
C00J C00Q 1.420(6) . ?
C00K C00M 1.481(6) . ?
C00K C011 1.402(6) . ?
C00K C017 1.397(6) . ?
C00L C00M 1.403(6) . ?
C00L C00Z 1.436(6) . ?
C00M C00N 1.416(6) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.411(7) . ?
C00O C018 1.397(7) . ?
C00P C00R 1.436(6) . ?
C00R C01L 1.463(6) . ?
C00R C01U 1.413(6) . ?
C00S H00S 0.9500 . ?
C00S C010 1.390(6) . ?
C00S C01M 1.407(7) . ?
C00T C00Y 1.394(7) . ?
C00T C01F 1.384(8) . ?
C00T C01V 1.544(11) . ?
C00T C2 1.552(13) . ?
C00U C017 1.400(6) . ?
C00U C01S 1.521(6) . ?
C00V C019 1.473(6) . ?
C00V C01A 1.413(6) . ?
C00W H00W 0.9500 . ?
C00W C010 1.396(6) . ?
C00W C019 1.394(6) . ?
C00X H00X 0.9500 . ?
C00X C01B 1.386(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C01L 1.384(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.357(7) . ?
C010 C015 1.536(6) . ?
C011 H011 0.9500 . ?
C011 C018 1.388(6) . ?
C012 H012 0.9500 . ?
C012 C01K 1.391(6) . ?
C013 H013 0.9500 . ?
C013 C01A 1.434(6) . ?
C014 C01B 1.525(6) . ?
C014 C01H 1.537(7) . ?
C014 C01Y 1.538(7) . ?
C014 C01Z 1.535(7) . ?
C015 C01G 1.528(7) . ?
C015 C01O 1.549(7) . ?
C015 C01P 1.525(8) . ?
C016 C01K 1.515(6) . ?
C016 C01Q 1.531(7) . ?
C016 C01W 1.539(7) . ?
C016 C021 1.535(7) . ?
C017 H017 0.9500 . ?
C018 C01X 1.523(7) . ?
C019 C01I 1.404(6) . ?
C01B C01E 1.399(6) . ?
C01C C026 1.452(8) . ?
C01D H01D 0.9500 . ?
C01D C01U 1.442(6) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.413(6) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.406(7) . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C01H H01G 0.9800 . ?
C01H H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01I H01J 0.9500 . ?
C01I C01M 1.376(6) . ?
C01J H01K 0.9500 . ?
C01J C01L 1.394(7) . ?
C01J C01N 1.390(7) . ?
C01M C01T 1.540(7) . ?
C01N C024 1.534(8) . ?
C01O H01L 0.9800 . ?
C01O H01M 0.9800 . ?
C01O H01N 0.9800 . ?
C01P H01O 0.9800 . ?
C01P H01P 0.9800 . ?
C01P H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C01R H01U 0.9800 . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01R C01S 1.529(8) . ?
C01S C027 1.519(8) . ?
C01S C02B 1.533(7) . ?
C01T C029 1.529(16) . ?
C01T C02D 1.512(16) . ?
C01T C02F 1.533(16) . ?
C01T C3 1.527(9) . ?
C01T C0 1.539(10) . ?
C01T C4 1.512(10) . ?
C01V C02E 1.524(14) . ?
C01V C02G 1.513(15) . ?
C01V C10 1.513(16) . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
C01W H 0.9800 . ?
C01X C020 1.529(9) . ?
C01X C022 1.531(8) . ?
C01X C028 1.545(8) . ?
C01Y H01Z 0.9800 . ?
C01Y HA 0.9800 . ?
C01Y HB 0.9800 . ?
C01Z H01 0.9800 . ?
C01Z HC 0.9800 . ?
C01Z HD 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 C025 1.524(10) . ?
C024 C02A 1.530(11) . ?
C024 C02C 1.523(10) . ?
C025 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C026 H6 0.9800 . ?
C026 HE 0.9800 . ?
C026 HF 0.9800 . ?
C027 H02P 0.9800 . ?
C027 H02Q 0.9800 . ?
C027 H02R 0.9800 . ?
C028 H02S 0.9800 . ?
C028 H02T 0.9800 . ?
C028 H02U 0.9800 . ?
C029 H02V 0.9800 . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C02A H02Y 0.9800 . ?
C02A HG 0.9800 . ?
C02A HH 0.9800 . ?
C02B H02Z 0.9800 . ?
C02B HI 0.9800 . ?
C02B HJ 0.9800 . ?
C02C H02 0.9800 . ?
C02C HK 0.9800 . ?
C02C HL 0.9800 . ?
C02D H1 0.9800 . ?
C02D HM 0.9800 . ?
C02D HN 0.9800 . ?
C02E H2 0.9800 . ?
C02E HO 0.9800 . ?
C02E HP 0.9800 . ?
C02F H3 0.9800 . ?
C02F HQ 0.9800 . ?
C02F HR 0.9800 . ?
C02G H4 0.9800 . ?
C02G HS 0.9800 . ?
C02G HT 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.532(17) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A C2 1.518(18) . ?
C02H H5 0.9800 . ?
C02H HU 0.9800 . ?
C02H HV 0.9800 . ?
C02H C2 1.519(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
C00L N006 H006 125.1 . . ?
C01U N006 H006 125.1 . . ?
C01U N006 C00L 109.9(4) . . ?
C00A N007 H007 125.4 . . ?
C01A N007 H007 125.4 . . ?
C01A N007 C00A 109.1(4) . . ?
C00E N008 H008 125.9 . . ?
C00P N008 H008 125.9 . . ?
C00P N008 C00E 108.1(4) . . ?
C00N N009 C00Q 108.9(4) . . ?
C00N N009 C023 123.2(5) . . ?
C00Q N009 C023 122.5(4) . . ?
N007 C00A C00F 108.0(4) . . ?
N007 C00A C00J 123.4(4) . . ?
C00J C00A C00F 128.6(4) . . ?
C00E C00B Br03 126.6(4) . . ?
C00I C00B Br03 125.4(3) . . ?
C00I C00B C00E 107.3(4) . . ?
C00G C00C Br02 125.8(3) . . ?
C00G C00C C00N 107.0(4) . . ?
C00N C00C Br02 126.6(3) . . ?
N008 C00E C00B 108.7(4) . . ?
N008 C00E C00V 123.9(4) . . ?
C00V C00E C00B 127.3(4) . . ?
C00A C00F H00F 126.1 . . ?
C013 C00F C00A 107.7(4) . . ?
C013 C00F H00F 126.1 . . ?
C00C C00G Br01 125.0(4) . . ?
C00C C00G C00Q 108.7(4) . . ?
C00Q C00G Br01 125.8(3) . . ?
C00X C00H C00J 118.5(4) . . ?
C00X C00H C012 118.7(4) . . ?
C012 C00H C00J 122.8(4) . . ?
C00B C00I Br04 125.2(4) . . ?
C00B C00I C00P 106.1(4) . . ?
C00P C00I Br04 127.8(4) . . ?
C00A C00J C00H 120.3(4) . . ?
C00A C00J C00Q 122.6(4) . . ?
C00Q C00J C00H 117.1(4) . . ?
C011 C00K C00M 118.2(4) . . ?
C017 C00K C00M 122.5(4) . . ?
C017 C00K C011 119.2(4) . . ?
N006 C00L C00M 124.5(4) . . ?
N006 C00L C00Z 106.9(4) . . ?
C00M C00L C00Z 128.6(4) . . ?
C00L C00M C00K 119.1(4) . . ?
C00L C00M C00N 122.2(4) . . ?
C00N C00M C00K 118.7(4) . . ?
N009 C00N C00C 108.1(4) . . ?
N009 C00N C00M 123.9(4) . . ?
C00M C00N C00C 128.0(4) . . ?
C00U C00O H00O 118.6 . . ?
C018 C00O H00O 118.6 . . ?
C018 C00O C00U 122.7(4) . . ?
N008 C00P C00I 109.7(4) . . ?
N008 C00P C00R 124.2(4) . . ?
C00R C00P C00I 126.1(4) . . ?
N009 C00Q C00G 107.3(4) . . ?
N009 C00Q C00J 123.8(4) . . ?
C00J C00Q C00G 128.9(4) . . ?
C00P C00R C01L 118.7(4) . . ?
C01U C00R C00P 120.6(4) . . ?
C01U C00R C01L 120.7(4) . . ?
C010 C00S H00S 119.1 . . ?
C010 C00S C01M 121.8(4) . . ?
C01M C00S H00S 119.1 . . ?
C00Y C00T C01V 121.7(6) . . ?
C00Y C00T C2 120.4(8) . . ?
C01F C00T C00Y 118.6(5) . . ?
C01F C00T C01V 119.7(6) . . ?
C01F C00T C2 121.0(8) . . ?
C00O C00U C01S 119.9(4) . . ?
C017 C00U C00O 117.6(4) . . ?
C017 C00U C01S 122.5(4) . . ?
C00E C00V C019 119.1(4) . . ?
C00E C00V C01A 121.5(4) . . ?
C01A C00V C019 119.3(4) . . ?
C010 C00W H00W 119.3 . . ?
C019 C00W H00W 119.3 . . ?
C019 C00W C010 121.5(4) . . ?
C00H C00X H00X 118.9 . . ?
C01B C00X C00H 122.2(4) . . ?
C01B C00X H00X 118.9 . . ?
C00T C00Y H00Y 119.4 . . ?
C01L C00Y C00T 121.2(4) . . ?
C01L C00Y H00Y 119.4 . . ?
C00L C00Z H00Z 125.9 . . ?
C01D C00Z C00L 108.2(4) . . ?
C01D C00Z H00Z 125.9 . . ?
C00S C010 C00W 118.2(4) . . ?
C00S C010 C015 121.7(4) . . ?
C00W C010 C015 120.0(4) . . ?
C00K C011 H011 119.1 . . ?
C018 C011 C00K 121.7(4) . . ?
C018 C011 H011 119.1 . . ?
C00H C012 H012 119.2 . . ?
C01K C012 C00H 121.5(4) . . ?
C01K C012 H012 119.2 . . ?
C00F C013 H013 126.1 . . ?
C00F C013 C01A 107.9(4) . . ?
C01A C013 H013 126.1 . . ?
C01B C014 C01H 109.4(4) . . ?
C01B C014 C01Y 112.3(4) . . ?
C01B C014 C01Z 109.8(4) . . ?
C01H C014 C01Y 108.4(4) . . ?
C01Z C014 C01H 109.3(4) . . ?
C01Z C014 C01Y 107.5(4) . . ?
C010 C015 C01O 107.2(4) . . ?
C01G C015 C010 111.7(4) . . ?
C01G C015 C01O 109.0(5) . . ?
C01P C015 C010 111.9(4) . . ?
C01P C015 C01G 107.6(5) . . ?
C01P C015 C01O 109.4(4) . . ?
C01K C016 C01Q 110.2(4) . . ?
C01K C016 C01W 112.3(4) . . ?
C01K C016 C021 109.3(4) . . ?
C01Q C016 C01W 107.4(4) . . ?
C01Q C016 C021 109.8(4) . . ?
C021 C016 C01W 107.8(4) . . ?
C00K C017 C00U 121.1(4) . . ?
C00K C017 H017 119.5 . . ?
C00U C017 H017 119.5 . . ?
C00O C018 C01X 122.9(4) . . ?
C011 C018 C00O 117.6(4) . . ?
C011 C018 C01X 119.5(4) . . ?
C00W C019 C00V 118.6(4) . . ?
C00W C019 C01I 118.5(4) . . ?
C01I C019 C00V 122.9(4) . . ?
N007 C01A C00V 124.2(4) . . ?
N007 C01A C013 107.3(4) . . ?
C00V C01A C013 128.5(4) . . ?
C00X C01B C014 119.4(4) . . ?
C00X C01B C01E 117.5(4) . . ?
C01E C01B C014 123.1(4) . . ?
N00D C01C C026 178.7(8) . . ?
C00Z C01D H01D 126.3 . . ?
C00Z C01D C01U 107.5(4) . . ?
C01U C01D H01D 126.3 . . ?
C01B C01E H01E 118.7 . . ?
C01B C01E C01K 122.6(4) . . ?
C01K C01E H01E 118.7 . . ?
C00T C01F H01F 119.0 . . ?
C00T C01F C01N 122.1(5) . . ?
C01N C01F H01F 119.0 . . ?
C015 C01G H01A 109.5 . . ?
C015 C01G H01B 109.5 . . ?
C015 C01G H01C 109.5 . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
C014 C01H H01G 109.5 . . ?
C014 C01H H01H 109.5 . . ?
C014 C01H H01I 109.5 . . ?
H01G C01H H01H 109.5 . . ?
H01G C01H H01I 109.5 . . ?
H01H C01H H01I 109.5 . . ?
C019 C01I H01J 119.2 . . ?
C01M C01I C019 121.7(4) . . ?
C01M C01I H01J 119.2 . . ?
C01L C01J H01K 119.0 . . ?
C01N C01J H01K 119.0 . . ?
C01N C01J C01L 121.9(5) . . ?
C012 C01K C016 123.5(4) . . ?
C012 C01K C01E 117.4(4) . . ?
C01E C01K C016 119.1(4) . . ?
C00Y C01L C00R 122.1(4) . . ?
C00Y C01L C01J 118.9(4) . . ?
C01J C01L C00R 118.9(4) . . ?
C00S C01M C01T 121.1(4) . . ?
C01I C01M C00S 118.3(4) . . ?
C01I C01M C01T 120.6(4) . . ?
C01F C01N C024 120.1(5) . . ?
C01J C01N C01F 117.3(5) . . ?
C01J C01N C024 122.6(5) . . ?
C015 C01O H01L 109.5 . . ?
C015 C01O H01M 109.5 . . ?
C015 C01O H01N 109.5 . . ?
H01L C01O H01M 109.5 . . ?
H01L C01O H01N 109.5 . . ?
H01M C01O H01N 109.5 . . ?
C015 C01P H01O 109.5 . . ?
C015 C01P H01P 109.5 . . ?
C015 C01P H01Q 109.5 . . ?
H01O C01P H01P 109.5 . . ?
H01O C01P H01Q 109.5 . . ?
H01P C01P H01Q 109.5 . . ?
C016 C01Q H01R 109.5 . . ?
C016 C01Q H01S 109.5 . . ?
C016 C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
C01S C01R H01U 109.5 . . ?
C01S C01R H01V 109.5 . . ?
C01S C01R H01W 109.5 . . ?
C00U C01S C01R 110.2(4) . . ?
C00U C01S C027 113.0(4) . . ?
C00U C01S C02B 108.2(4) . . ?
C027 C01S C01R 108.0(5) . . ?
C027 C01S C02B 108.1(5) . . ?
C02B C01S C01R 109.3(5) . . ?
C01M C01T C0 109.3(5) . . ?
C029 C01T C01M 113.4(9) . . ?
C02D C01T C01M 112.3(14) . . ?
C02D C01T C029 109.1(14) . . ?
C02D C01T C02F 110.6(18) . . ?
C02F C01T C01M 105.5(10) . . ?
C02F C01T C029 105.8(14) . . ?
C3 C01T C01M 112.8(5) . . ?
C3 C01T C0 107.0(7) . . ?
C4 C01T C01M 108.1(5) . . ?
C4 C01T C3 110.2(8) . . ?
C4 C01T C0 109.4(7) . . ?
N006 C01U C00R 125.1(4) . . ?
N006 C01U C01D 107.5(4) . . ?
C00R C01U C01D 127.3(4) . . ?
C02E C01V C00T 111.9(8) . . ?
C02G C01V C00T 108.1(9) . . ?
C02G C01V C02E 109.5(11) . . ?
C02G C01V C10 110.7(11) . . ?
C10 C01V C00T 107.7(9) . . ?
C10 C01V C02E 108.8(11) . . ?
C016 C01W H01X 109.5 . . ?
C016 C01W H01Y 109.5 . . ?
C016 C01W H 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
H01X C01W H 109.5 . . ?
H01Y C01W H 109.5 . . ?
C018 C01X C020 108.5(5) . . ?
C018 C01X C022 112.7(5) . . ?
C018 C01X C028 110.1(4) . . ?
C020 C01X C028 108.5(5) . . ?
C022 C01X C020 109.1(5) . . ?
C022 C01X C028 107.8(5) . . ?
C014 C01Y H01Z 109.5 . . ?
C014 C01Y HA 109.5 . . ?
C014 C01Y HB 109.5 . . ?
H01Z C01Y HA 109.5 . . ?
H01Z C01Y HB 109.5 . . ?
HA C01Y HB 109.5 . . ?
C014 C01Z H01 109.5 . . ?
C014 C01Z HC 109.5 . . ?
C014 C01Z HD 109.5 . . ?
H01 C01Z HC 109.5 . . ?
H01 C01Z HD 109.5 . . ?
HC C01Z HD 109.5 . . ?
C01X C020 H02A 109.5 . . ?
C01X C020 H02B 109.5 . . ?
C01X C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C016 C021 H02D 109.5 . . ?
C016 C021 H02E 109.5 . . ?
C016 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01X C022 H02G 109.5 . . ?
C01X C022 H02H 109.5 . . ?
C01X C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
N009 C023 H02J 109.5 . . ?
N009 C023 H02K 109.5 . . ?
N009 C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01N C024 C02A 109.0(6) . . ?
C025 C024 C01N 110.0(6) . . ?
C025 C024 C02A 109.7(6) . . ?
C02C C024 C01N 111.7(5) . . ?
C02C C024 C025 107.6(7) . . ?
C02C C024 C02A 108.6(7) . . ?
C024 C025 H02M 109.5 . . ?
C024 C025 H02N 109.5 . . ?
C024 C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C01C C026 H6 109.5 . . ?
C01C C026 HE 109.5 . . ?
C01C C026 HF 109.5 . . ?
H6 C026 HE 109.5 . . ?
H6 C026 HF 109.5 . . ?
HE C026 HF 109.5 . . ?
C01S C027 H02P 109.5 . . ?
C01S C027 H02Q 109.5 . . ?
C01S C027 H02R 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C01X C028 H02S 109.5 . . ?
C01X C028 H02T 109.5 . . ?
C01X C028 H02U 109.5 . . ?
H02S C028 H02T 109.5 . . ?
H02S C028 H02U 109.5 . . ?
H02T C028 H02U 109.5 . . ?
C01T C029 H02V 109.5 . . ?
C01T C029 H02W 109.5 . . ?
C01T C029 H02X 109.5 . . ?
H02V C029 H02W 109.5 . . ?
H02V C029 H02X 109.5 . . ?
H02W C029 H02X 109.5 . . ?
C024 C02A H02Y 109.5 . . ?
C024 C02A HG 109.5 . . ?
C024 C02A HH 109.5 . . ?
H02Y C02A HG 109.5 . . ?
H02Y C02A HH 109.5 . . ?
HG C02A HH 109.5 . . ?
C01S C02B H02Z 109.5 . . ?
C01S C02B HI 109.5 . . ?
C01S C02B HJ 109.5 . . ?
H02Z C02B HI 109.5 . . ?
H02Z C02B HJ 109.5 . . ?
HI C02B HJ 109.5 . . ?
C024 C02C H02 109.5 . . ?
C024 C02C HK 109.5 . . ?
C024 C02C HL 109.5 . . ?
H02 C02C HK 109.5 . . ?
H02 C02C HL 109.5 . . ?
HK C02C HL 109.5 . . ?
C01T C02D H1 109.5 . . ?
C01T C02D HM 109.5 . . ?
C01T C02D HN 109.5 . . ?
H1 C02D HM 109.5 . . ?
H1 C02D HN 109.5 . . ?
HM C02D HN 109.5 . . ?
C01V C02E H2 109.5 . . ?
C01V C02E HO 109.5 . . ?
C01V C02E HP 109.5 . . ?
H2 C02E HO 109.5 . . ?
H2 C02E HP 109.5 . . ?
HO C02E HP 109.5 . . ?
C01T C02F H3 109.5 . . ?
C01T C02F HQ 109.5 . . ?
C01T C02F HR 109.5 . . ?
H3 C02F HQ 109.5 . . ?
H3 C02F HR 109.5 . . ?
HQ C02F HR 109.5 . . ?
C01V C02G H4 109.5 . . ?
C01V C02G HS 109.5 . . ?
C01V C02G HT 109.5 . . ?
H4 C02G HS 109.5 . . ?
H4 C02G HT 109.5 . . ?
HS C02G HT 109.5 . . ?
C01V C10 H10A 109.5 . . ?
C01V C10 H10B 109.5 . . ?
C01V C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C2 C10A H10D 109.5 . . ?
C2 C10A H10E 109.5 . . ?
C2 C10A H10F 109.5 . . ?
H5 C02H HU 109.5 . . ?
H5 C02H HV 109.5 . . ?
HU C02H HV 109.5 . . ?
C2 C02H H5 109.5 . . ?
C2 C02H HU 109.5 . . ?
C2 C02H HV 109.5 . . ?
C1 C2 C00T 109.8(11) . . ?
C10A C2 C00T 113.0(12) . . ?
C10A C2 C1 107.7(13) . . ?
C02H C2 C00T 108.9(11) . . ?
C02H C2 C1 109.2(14) . . ?
C02H C2 C10A 108.2(14) . . ?
C01T C3 H3A 109.5 . . ?
C01T C3 H3B 109.5 . . ?
C01T C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01T C0 H0A 109.5 . . ?
C01T C0 H0B 109.5 . . ?
C01T C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01T C4 H4A 109.5 . . ?
C01T C4 H4B 109.5 . . ?
C01T C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C00G C00Q N009 -171.9(3) . . . . ?
Br01 C00G C00Q C00J 10.6(7) . . . . ?
Br02 C00C C00G Br01 0.6(6) . . . . ?
Br02 C00C C00G C00Q -171.6(3) . . . . ?
Br02 C00C C00N N009 171.0(4) . . . . ?
Br02 C00C C00N C00M -10.9(7) . . . . ?
Br03 C00B C00E N008 167.4(4) . . . . ?
Br03 C00B C00E C00V -15.9(7) . . . . ?
Br03 C00B C00I Br04 0.0(7) . . . . ?
Br03 C00B C00I C00P -170.1(4) . . . . ?
Br04 C00I C00P N008 -167.7(4) . . . . ?
Br04 C00I C00P C00R 14.5(7) . . . . ?
N006 C00L C00M C00K 161.6(4) . . . . ?
N006 C00L C00M C00N -18.9(7) . . . . ?
N006 C00L C00Z C01D -0.8(6) . . . . ?
N007 C00A C00F C013 0.9(5) . . . . ?
N007 C00A C00J C00H -162.4(4) . . . . ?
N007 C00A C00J C00Q 19.6(7) . . . . ?
N008 C00E C00V C019 143.4(5) . . . . ?
N008 C00E C00V C01A -34.0(7) . . . . ?
N008 C00P C00R C01L -143.4(5) . . . . ?
N008 C00P C00R C01U 33.4(7) . . . . ?
C00A N007 C01A C00V -176.0(4) . . . . ?
C00A N007 C01A C013 2.0(5) . . . . ?
C00A C00F C013 C01A 0.4(5) . . . . ?
C00A C00J C00Q N009 37.2(7) . . . . ?
C00A C00J C00Q C00G -145.6(5) . . . . ?
C00B C00E C00V C019 -32.7(7) . . . . ?
C00B C00E C00V C01A 149.8(5) . . . . ?
C00B C00I C00P N008 2.0(6) . . . . ?
C00B C00I C00P C00R -175.8(5) . . . . ?
C00C C00G C00Q N009 0.3(5) . . . . ?
C00C C00G C00Q C00J -177.3(5) . . . . ?
C00E N008 C00P C00I -4.1(6) . . . . ?
C00E N008 C00P C00R 173.7(4) . . . . ?
C00E C00B C00I Br04 170.9(4) . . . . ?
C00E C00B C00I C00P 0.8(5) . . . . ?
C00E C00V C019 C00W -37.6(6) . . . . ?
C00E C00V C019 C01I 141.3(5) . . . . ?
C00E C00V C01A N007 -19.9(7) . . . . ?
C00E C00V C01A C013 162.5(5) . . . . ?
C00F C00A C00J C00H 15.9(7) . . . . ?
C00F C00A C00J C00Q -162.0(5) . . . . ?
C00F C013 C01A N007 -1.5(5) . . . . ?
C00F C013 C01A C00V 176.5(4) . . . . ?
C00G C00C C00N N009 -0.9(5) . . . . ?
C00G C00C C00N C00M 177.1(5) . . . . ?
C00H C00J C00Q N009 -140.9(5) . . . . ?
C00H C00J C00Q C00G 36.3(7) . . . . ?
C00H C00X C01B C014 178.0(4) . . . . ?
C00H C00X C01B C01E -3.4(7) . . . . ?
C00H C012 C01K C016 -178.8(4) . . . . ?
C00H C012 C01K C01E 0.3(6) . . . . ?
C00I C00B C00E N008 -3.4(6) . . . . ?
C00I C00B C00E C00V 173.3(5) . . . . ?
C00I C00P C00R C01L 34.0(7) . . . . ?
C00I C00P C00R C01U -149.1(5) . . . . ?
C00J C00A C00F C013 -177.7(4) . . . . ?
C00J C00H C00X C01B -174.2(4) . . . . ?
C00J C00H C012 C01K 175.7(4) . . . . ?
C00K C00M C00N N009 142.9(5) . . . . ?
C00K C00M C00N C00C -34.9(7) . . . . ?
C00K C011 C018 C00O 2.5(7) . . . . ?
C00K C011 C018 C01X -176.9(5) . . . . ?
C00L N006 C01U C00R 175.0(4) . . . . ?
C00L N006 C01U C01D -2.3(5) . . . . ?
C00L C00M C00N N009 -36.7(7) . . . . ?
C00L C00M C00N C00C 145.6(5) . . . . ?
C00L C00Z C01D C01U -0.6(6) . . . . ?
C00M C00K C011 C018 174.6(4) . . . . ?
C00M C00K C017 C00U -176.6(4) . . . . ?
C00M C00L C00Z C01D 178.1(5) . . . . ?
C00N N009 C00Q C00G -0.9(6) . . . . ?
C00N N009 C00Q C00J 176.9(4) . . . . ?
C00N C00C C00G Br01 172.6(3) . . . . ?
C00N C00C C00G C00Q 0.4(5) . . . . ?
C00O C00U C017 C00K 1.6(7) . . . . ?
C00O C00U C01S C01R 54.5(6) . . . . ?
C00O C00U C01S C027 175.4(5) . . . . ?
C00O C00U C01S C02B -65.0(6) . . . . ?
C00O C018 C01X C020 109.1(6) . . . . ?
C00O C018 C01X C022 -11.8(7) . . . . ?
C00O C018 C01X C028 -132.2(6) . . . . ?
C00P N008 C00E C00B 4.6(5) . . . . ?
C00P N008 C00E C00V -172.2(4) . . . . ?
C00P C00R C01L C00Y -141.4(5) . . . . ?
C00P C00R C01L C01J 35.9(7) . . . . ?
C00P C00R C01U N006 19.2(7) . . . . ?
C00P C00R C01U C01D -164.0(5) . . . . ?
C00Q N009 C00N C00C 1.1(6) . . . . ?
C00Q N009 C00N C00M -177.0(4) . . . . ?
C00S C010 C015 C01G 150.8(5) . . . . ?
C00S C010 C015 C01O -89.8(6) . . . . ?
C00S C010 C015 C01P 30.1(6) . . . . ?
C00S C01M C01T C029 167.7(12) . . . . ?
C00S C01M C01T C02D 43.5(16) . . . . ?
C00S C01M C01T C02F -77.0(12) . . . . ?
C00S C01M C01T C3 13.4(9) . . . . ?
C00S C01M C01T C0 132.3(7) . . . . ?
C00S C01M C01T C4 -108.7(8) . . . . ?
C00T C00Y C01L C00R 178.5(5) . . . . ?
C00T C00Y C01L C01J 1.2(7) . . . . ?
C00T C01F C01N C01J 2.3(9) . . . . ?
C00T C01F C01N C024 -175.5(6) . . . . ?
C00U C00O C018 C011 -0.2(7) . . . . ?
C00U C00O C018 C01X 179.2(5) . . . . ?
C00V C019 C01I C01M -179.1(4) . . . . ?
C00W C010 C015 C01G -32.4(6) . . . . ?
C00W C010 C015 C01O 87.0(6) . . . . ?
C00W C010 C015 C01P -153.1(4) . . . . ?
C00W C019 C01I C01M -0.2(7) . . . . ?
C00X C00H C00J C00A -139.0(4) . . . . ?
C00X C00H C00J C00Q 39.1(6) . . . . ?
C00X C00H C012 C01K -2.4(7) . . . . ?
C00X C01B C01E C01K 1.2(6) . . . . ?
C00Y C00T C01F C01N -1.0(8) . . . . ?
C00Y C00T C01V C02E 8.0(14) . . . . ?
C00Y C00T C01V C02G 128.7(9) . . . . ?
C00Y C00T C01V C10 -111.6(10) . . . . ?
C00Y C00T C2 C1 -52.3(14) . . . . ?
C00Y C00T C2 C10A -172.5(11) . . . . ?
C00Y C00T C2 C02H 67.2(14) . . . . ?
C00Z C00L C00M C00K -17.1(8) . . . . ?
C00Z C00L C00M C00N 162.5(5) . . . . ?
C00Z C01D C01U N006 1.8(6) . . . . ?
C00Z C01D C01U C00R -175.5(5) . . . . ?
C010 C00S C01M C01I -2.2(7) . . . . ?
C010 C00S C01M C01T 176.1(4) . . . . ?
C010 C00W C019 C00V 178.0(4) . . . . ?
C010 C00W C019 C01I -0.9(7) . . . . ?
C011 C00K C00M C00L 141.5(5) . . . . ?
C011 C00K C00M C00N -38.1(7) . . . . ?
C011 C00K C017 C00U 0.6(7) . . . . ?
C011 C018 C01X C020 -71.6(6) . . . . ?
C011 C018 C01X C022 167.5(5) . . . . ?
C011 C018 C01X C028 47.1(7) . . . . ?
C012 C00H C00J C00A 42.8(6) . . . . ?
C012 C00H C00J C00Q -139.1(4) . . . . ?
C012 C00H C00X C01B 4.0(7) . . . . ?
C014 C01B C01E C01K 179.7(4) . . . . ?
C017 C00K C00M C00L -41.3(7) . . . . ?
C017 C00K C00M C00N 139.1(5) . . . . ?
C017 C00K C011 C018 -2.7(7) . . . . ?
C017 C00U C01S C01R -123.9(6) . . . . ?
C017 C00U C01S C027 -3.0(7) . . . . ?
C017 C00U C01S C02B 116.7(6) . . . . ?
C018 C00O C00U C017 -1.8(7) . . . . ?
C018 C00O C00U C01S 179.7(4) . . . . ?
C019 C00V C01A N007 162.7(4) . . . . ?
C019 C00V C01A C013 -15.0(7) . . . . ?
C019 C00W C010 C00S 0.5(7) . . . . ?
C019 C00W C010 C015 -176.4(4) . . . . ?
C019 C01I C01M C00S 1.7(7) . . . . ?
C019 C01I C01M C01T -176.6(4) . . . . ?
C01A N007 C00A C00F -1.8(5) . . . . ?
C01A N007 C00A C00J 176.8(4) . . . . ?
C01A C00V C019 C00W 139.9(4) . . . . ?
C01A C00V C019 C01I -41.2(6) . . . . ?
C01B C01E C01K C012 0.3(6) . . . . ?
C01B C01E C01K C016 179.5(4) . . . . ?
C01F C00T C00Y C01L -0.8(8) . . . . ?
C01F C00T C01V C02E -173.5(9) . . . . ?
C01F C00T C01V C02G -52.8(12) . . . . ?
C01F C00T C01V C10 66.8(12) . . . . ?
C01F C00T C2 C1 129.0(11) . . . . ?
C01F C00T C2 C10A 8.8(16) . . . . ?
C01F C00T C2 C02H -111.4(12) . . . . ?
C01F C01N C024 C025 54.4(8) . . . . ?
C01F C01N C024 C02A -66.0(8) . . . . ?
C01F C01N C024 C02C 174.0(7) . . . . ?
C01H C014 C01B C00X 71.3(5) . . . . ?
C01H C014 C01B C01E -107.2(5) . . . . ?
C01I C01M C01T C029 -14.0(13) . . . . ?
C01I C01M C01T C02D -138.2(16) . . . . ?
C01I C01M C01T C02F 101.3(12) . . . . ?
C01I C01M C01T C3 -168.3(8) . . . . ?
C01I C01M C01T C0 -49.4(8) . . . . ?
C01I C01M C01T C4 69.6(9) . . . . ?
C01J C01N C024 C025 -123.3(7) . . . . ?
C01J C01N C024 C02A 116.3(7) . . . . ?
C01J C01N C024 C02C -3.7(10) . . . . ?
C01L C00R C01U N006 -164.0(4) . . . . ?
C01L C00R C01U C01D 12.8(8) . . . . ?
C01L C01J C01N C01F -1.8(9) . . . . ?
C01L C01J C01N C024 175.9(6) . . . . ?
C01M C00S C010 C00W 1.1(7) . . . . ?
C01M C00S C010 C015 178.0(4) . . . . ?
C01N C01J C01L C00R -177.2(5) . . . . ?
C01N C01J C01L C00Y 0.2(8) . . . . ?
C01Q C016 C01K C012 121.8(5) . . . . ?
C01Q C016 C01K C01E -57.2(6) . . . . ?
C01S C00U C017 C00K -180.0(4) . . . . ?
C01U N006 C00L C00M -177.0(4) . . . . ?
C01U N006 C00L C00Z 1.9(5) . . . . ?
C01U C00R C01L C00Y 41.7(7) . . . . ?
C01U C00R C01L C01J -141.0(5) . . . . ?
C01V C00T C00Y C01L 177.7(7) . . . . ?
C01V C00T C01F C01N -179.5(8) . . . . ?
C01W C016 C01K C012 2.1(6) . . . . ?
C01W C016 C01K C01E -176.9(4) . . . . ?
C01Y C014 C01B C00X -168.3(4) . . . . ?
C01Y C014 C01B C01E 13.3(6) . . . . ?
C01Z C014 C01B C00X -48.7(6) . . . . ?
C01Z C014 C01B C01E 132.8(5) . . . . ?
C021 C016 C01K C012 -117.5(5) . . . . ?
C021 C016 C01K C01E 63.5(6) . . . . ?
C023 N009 C00N C00C 155.8(5) . . . . ?
C023 N009 C00N C00M -22.3(8) . . . . ?
C023 N009 C00Q C00G -155.8(5) . . . . ?
C023 N009 C00Q C00J 22.0(7) . . . . ?
C2 C00T C00Y C01L -179.4(8) . . . . ?
C2 C00T C01F C01N 177.6(8) . . . . ?

_smtbx_masks_special_details     ?
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 -0.305 0.062 0.214 349.2 57.0 ?
2 0.305 -0.062 0.786 349.2 54.7 ?
3 0.112 0.375 -0.014 17.6 1.1 ?
4 0.110 0.376 0.553 17.2 0.0 ?
5 -0.110 0.624 0.447 17.2 0.0 ?
6 -0.112 0.625 0.014 17.6 2.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_syn-1_OTf
_database_code_depnum_ccdc_archive 'CCDC 2404217'
loop_
_audit_author_name
_audit_author_address
'Wataru Suzuki'
;University of Hyogo
Japan
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H39 Br4 N4 O4, C F3 O3 S, O'
_chemical_formula_sum            'C51 H39 Br4 F3 N4 O8 S'
_chemical_formula_weight         1244.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.2862 0.9623 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0443 0.0408 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1008(4)
_cell_length_b                   26.9189(9)
_cell_length_c                   18.3963(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.902(3)
_cell_angle_gamma                90
_cell_volume                     5984.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.3120
_cell_measurement_theta_min      1.4890
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1914
_diffrn_reflns_av_unetI/netI     0.1642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            157810
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        14.344
_diffrn_reflns_theta_max         21.786
_diffrn_reflns_theta_min         1.467
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   1.00    3.00    --    0.00  45.00   0.00  180
  2  ω      0.00 180.00   1.00    3.00    --    0.00  45.00 -90.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075806000
_diffrn_orient_matrix_UB_12      -0.0016231000
_diffrn_orient_matrix_UB_13      -0.0220080000
_diffrn_orient_matrix_UB_21      0.0122011000
_diffrn_orient_matrix_UB_22      0.0140589000
_diffrn_orient_matrix_UB_23      -0.0036785000
_diffrn_orient_matrix_UB_31      0.0309722000
_diffrn_orient_matrix_UB_32      -0.0059320000
_diffrn_orient_matrix_UB_33      -0.0027196000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4129
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11189
_reflns_number_total             29985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.002
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         29985
_refine_ls_number_restraints     629
_refine_ls_R_factor_all          0.2070
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      0.988
_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)+(0.1315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2951
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C011(0.4) C01I(0.4) H01I(0.4) C01Q(0.4) H01Q(0.4) C01W(0.4)
 H01W(0.4) O01Z(0.6) C020(0.4) C021(0.6) H021(0.6) C025(0.6) H02D(0.6)
 H02E(0.6) H02F(0.6) C7(0.4) H7A(0.4) H7B(0.4) H7C(0.4) O12(0.4) C1(0.6)
 C8(0.6) H8(0.6) C22(0.6) H22(0.6) C2(0.4) H2(0.4) C18(0.6) H18(0.6) C46(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), C00L(H00L), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00Z(H00Z), C018(H018), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01N(H01O), C01O(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U),
 C01W(H01W), C01X(H01X), C021(H021), C8(H8), C22(H22), C2(H2), C18(H18)
4.b Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01L(H01D,H01E,H01F), C01M(H01L,H01M,H01N), C023(H02A,
 H02B,H02C), C025(H02D,H02E,H02F), C029(H02G,H02H,H02I), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 1.03221(4) 1.01922(2) 0.36636(4) 0.04721(16) Uani 1 1 d . . . . .
Br02 Br 0.80527(4) 0.99930(2) 0.24289(4) 0.04666(15) Uani 1 1 d . . . . .
Br03 Br 0.42814(4) 0.89054(2) 0.62297(4) 0.04836(16) Uani 1 1 d . . . . .
Br04 Br 0.66739(5) 0.92009(2) 0.73035(4) 0.04968(16) Uani 1 1 d . . . . .
S005 S 0.65317(12) 0.69153(7) 0.70306(10) 0.0543(4) Uani 1 1 d . . . . .
F006 F 0.8630(3) 0.71003(17) 0.6848(3) 0.0685(11) Uani 1 1 d . . . . .
O007 O 1.4899(3) 0.98120(17) 0.3990(2) 0.0492(10) Uani 1 1 d . . . . .
N008 N 0.9025(3) 0.88101(15) 0.3665(2) 0.0330(8) Uani 1 1 d . . . . .
O00A O 0.7598(3) 0.92702(16) 0.4754(2) 0.0491(10) Uani 1 1 d . . . . .
N00B N 0.9415(3) 0.87567(16) 0.5354(2) 0.0341(8) Uani 1 1 d . . . . .
H00B H 0.878784 0.882817 0.511371 0.041 Uiso 1 1 calc R U . . .
N00C N 0.7145(3) 0.82792(15) 0.5604(2) 0.0327(8) Uani 1 1 d . . . . .
N00D N 0.6611(3) 0.85076(16) 0.3958(2) 0.0354(9) Uani 1 1 d . . . . .
F00E F 0.7864(4) 0.6627(2) 0.6031(3) 0.0815(13) Uani 1 1 d . . . . .
O00F O 0.6309(4) 0.7343(2) 0.6609(3) 0.0710(15) Uani 1 1 d . . . . .
F00G F 0.8280(4) 0.63374(19) 0.7101(3) 0.0904(17) Uani 1 1 d . . . . .
O00H O 0.9433(4) 0.8277(2) 0.9527(2) 0.0608(12) Uani 1 1 d . . . . .
O00I O 0.6716(5) 0.7010(2) 0.7799(3) 0.0750(15) Uani 1 1 d . . . . .
C00K C 1.1781(4) 0.92572(18) 0.4334(3) 0.0335(9) Uani 1 1 d . . . . .
C00L C 1.2395(4) 0.9495(2) 0.4867(3) 0.0377(11) Uani 1 1 d . . . . .
H00L H 1.211021 0.953262 0.533604 0.045 Uiso 1 1 calc R U . . .
C00M C 0.7532(4) 0.85097(19) 0.6241(3) 0.0347(10) Uani 1 1 d . . . . .
C00N C 0.9530(4) 0.8567(2) 0.6034(3) 0.0404(11) Uani 1 1 d . . . . .
C00O C 1.3862(4) 0.9622(2) 0.4067(3) 0.0379(10) Uani 1 1 d . . . . .
C00P C 0.7388(4) 0.87706(19) 0.2814(3) 0.0356(10) Uani 1 1 d . . . . .
C00Q C 1.2219(4) 0.92020(19) 0.3647(3) 0.0359(10) Uani 1 1 d . . . . .
H00Q H 1.179137 0.903964 0.327004 0.043 Uiso 1 1 calc R U . . .
C00R C 0.8660(4) 0.85168(19) 0.6512(3) 0.0369(10) Uani 1 1 d . . . . .
C00S C 1.3436(4) 0.96856(19) 0.4734(3) 0.0375(10) Uani 1 1 d . . . . .
H00S H 1.384920 0.985914 0.510584 0.045 Uiso 1 1 calc R U . . .
C00T C 0.9715(4) 0.8744(2) 0.7659(3) 0.0426(12) Uani 1 1 d . . . . .
H00T H 1.014425 0.897170 0.739717 0.051 Uiso 1 1 calc R U . . .
C00U C 1.3258(4) 0.93785(19) 0.3506(3) 0.0363(10) Uani 1 1 d . . . . .
H00U H 1.355303 0.933558 0.304150 0.044 Uiso 1 1 calc R U . . .
O00V O 0.5866(4) 0.6499(2) 0.6852(4) 0.0829(17) Uani 1 1 d . . . . .
C00W C 0.9649(4) 0.95834(18) 0.3471(3) 0.0352(10) Uani 1 1 d . . . . .
C00X C 0.8334(4) 0.90123(18) 0.3130(3) 0.0324(9) Uani 1 1 d . . . . .
C00Y C 0.9839(3) 0.91440(17) 0.3892(3) 0.0318(9) Uani 1 1 d . . . . .
C00Z C 1.0700(4) 0.8490(2) 0.6224(3) 0.0426(12) Uani 1 1 d . . . . .
H00Z H 1.100797 0.835835 0.666896 0.051 Uiso 1 1 calc R U . . .
O010 O 0.6237(5) 0.9104(3) -0.0138(3) 0.0869(19) Uani 1 1 d . . . . .
C011 C 0.431(2) 0.8003(14) 0.5102(12) 0.030(4) Uani 0.4 1 d . . P A 2
C012 C 0.6008(4) 0.83540(19) 0.5509(3) 0.0364(10) Uani 1 1 d . . . . .
C013 C 1.0658(4) 0.90586(19) 0.4446(3) 0.0346(10) Uani 1 1 d . . . . .
C014 C 0.8733(3) 0.9502(2) 0.2993(3) 0.0373(11) Uani 1 1 d . . . . .
C015 C 0.6606(4) 0.8741(2) 0.6542(3) 0.0399(11) Uani 1 1 d . . . . .
C016 C 0.5763(4) 0.82108(19) 0.4176(3) 0.0377(10) Uani 1 1 d . . . . .
C017 C 0.7094(4) 0.8850(2) 0.2035(3) 0.0385(10) Uani 1 1 d . . . . .
C018 C 1.1258(4) 0.8638(2) 0.5656(3) 0.0388(11) Uani 1 1 d . . . . .
H018 H 1.203770 0.862852 0.561732 0.047 Uiso 1 1 calc R U . . .
C019 C 0.5679(4) 0.86431(19) 0.6097(3) 0.0363(10) Uani 1 1 d . . . . .
C01A C 0.9227(4) 0.82686(17) 0.3709(3) 0.0366(10) Uani 1 1 d . . . . .
H01A H 0.853964 0.809033 0.357681 0.055 Uiso 1 1 calc R U . . .
H01B H 0.947846 0.818033 0.420727 0.055 Uiso 1 1 calc R U . . .
H01C H 0.979546 0.817652 0.337322 0.055 Uiso 1 1 calc R U . . .
C01B C 0.5376(4) 0.81786(19) 0.4889(3) 0.0375(10) Uani 1 1 d . . . . .
C01C C 0.8883(4) 0.84757(19) 0.7300(3) 0.0366(10) Uani 1 1 d . . . . .
C01D C 1.0451(4) 0.88166(19) 0.5108(3) 0.0364(10) Uani 1 1 d . . . . .
C01E C 0.6677(4) 0.8479(2) 0.3217(3) 0.0401(11) Uani 1 1 d . . . . .
C01G C 0.5347(4) 0.7943(2) 0.3538(3) 0.0429(12) Uani 1 1 d . . . . .
H01G H 0.478584 0.769635 0.352568 0.052 Uiso 1 1 calc R U . . .
C01H C 0.5904(4) 0.8107(2) 0.2955(3) 0.0427(12) Uani 1 1 d . . . . .
H01H H 0.579822 0.799622 0.246595 0.051 Uiso 1 1 calc R U . . .
C01I C 0.4128(18) 0.7701(12) 0.5737(10) 0.031(4) Uani 0.4 1 d . . P A 2
H01I H 0.470892 0.768537 0.610332 0.037 Uiso 0.4 1 calc R U P A 2
C01J C 0.8437(5) 0.8110(2) 0.8459(3) 0.0468(13) Uani 1 1 d . . . . .
H01J H 0.798839 0.789803 0.873231 0.056 Uiso 1 1 calc R U . . .
C01K C 0.8220(4) 0.8163(2) 0.7705(3) 0.0422(12) Uani 1 1 d . . . . .
H01K H 0.762323 0.798728 0.746914 0.051 Uiso 1 1 calc R U . . .
C01L C 1.5437(5) 0.9729(3) 0.3345(4) 0.0546(16) Uani 1 1 d . . . . .
H01D H 1.493691 0.981282 0.292679 0.082 Uiso 1 1 calc R U . . .
H01E H 1.565145 0.937916 0.331629 0.082 Uiso 1 1 calc R U . . .
H01F H 1.609961 0.993856 0.333898 0.082 Uiso 1 1 calc R U . . .
C01M C 0.7703(4) 0.78673(19) 0.5281(3) 0.0371(10) Uani 1 1 d . . . . .
H01L H 0.830151 0.775059 0.561653 0.056 Uiso 1 1 calc R U . . .
H01M H 0.801125 0.797463 0.482397 0.056 Uiso 1 1 calc R U . . .
H01N H 0.717428 0.759681 0.518181 0.056 Uiso 1 1 calc R U . . .
C01N C 0.9929(5) 0.8681(2) 0.8409(3) 0.0462(12) Uani 1 1 d . . . . .
H01O H 1.051954 0.885790 0.865044 0.055 Uiso 1 1 calc R U . . .
C01O C 0.7917(5) 0.8852(2) 0.1521(3) 0.0438(12) Uani 1 1 d . . . . .
H01P H 0.866632 0.879637 0.167800 0.053 Uiso 1 1 calc R U . . .
C01P C 0.7909(5) 0.6744(2) 0.6756(4) 0.0502(13) Uani 1 1 d . . . . .
C01Q C 0.340(2) 0.8011(11) 0.4592(13) 0.037(4) Uani 0.4 1 d . . P A 2
H01Q H 0.347229 0.819280 0.415352 0.044 Uiso 0.4 1 calc R U P A 2
C01R C 0.7660(5) 0.8932(2) 0.0807(4) 0.0504(14) Uani 1 1 d . . . . .
H01R H 0.822851 0.892897 0.046918 0.060 Uiso 1 1 calc R U . . .
C01S C 0.9295(5) 0.8365(3) 0.8797(3) 0.0499(13) Uani 1 1 d . . . . .
C01U C 0.6001(5) 0.8939(2) 0.1779(3) 0.0472(13) Uani 1 1 d . . . . .
H01U H 0.542790 0.893631 0.211362 0.057 Uiso 1 1 calc R U . . .
C01V C 0.6548(6) 0.9021(3) 0.0555(4) 0.0577(16) Uani 1 1 d . . . . .
C01W C 0.2380(12) 0.7761(6) 0.4698(10) 0.031(3) Uani 0.4 1 d . . P A 2
H01W H 0.178745 0.777502 0.433988 0.037 Uiso 0.4 1 calc R U P A 2
C01X C 0.5737(6) 0.9030(3) 0.1055(4) 0.0594(16) Uani 1 1 d . . . . .
H01X H 0.499240 0.909922 0.089867 0.071 Uiso 1 1 calc R U . . .
O01Z O 0.1008(6) 0.7478(3) 0.5107(5) 0.059(2) Uani 0.6 1 d . . P A 1
C020 C 0.2275(12) 0.7489(7) 0.5357(10) 0.041(4) Uani 0.4 1 d . . P A 2
C021 C 0.2943(10) 0.7537(4) 0.5626(7) 0.041(2) Uani 0.6 1 d . . P A 1
H021 H 0.277200 0.736251 0.605513 0.049 Uiso 0.6 1 calc R U P A 1
C023 C 1.0356(7) 0.8490(4) 0.9910(5) 0.091(3) Uani 1 1 d . . . . .
H02A H 1.026181 0.885168 0.993055 0.136 Uiso 1 1 calc R U . . .
H02B H 1.102944 0.841186 0.965903 0.136 Uiso 1 1 calc R U . . .
H02C H 1.041628 0.835608 1.040532 0.136 Uiso 1 1 calc R U . . .
C025 C 0.0715(9) 0.7226(4) 0.5737(8) 0.062(3) Uani 0.6 1 d . . P A 1
H02D H 0.008056 0.700843 0.561911 0.093 Uiso 0.6 1 calc R U P A 1
H02E H 0.051656 0.746720 0.610697 0.093 Uiso 0.6 1 calc R U P A 1
H02F H 0.134199 0.702500 0.592466 0.093 Uiso 0.6 1 calc R U P A 1
C029 C 0.6972(12) 0.8966(5) -0.0656(6) 0.127(5) Uani 1 1 d . . . . .
H02G H 0.656345 0.881220 -0.107101 0.190 Uiso 1 1 calc R U . . .
H02H H 0.750835 0.872833 -0.044257 0.190 Uiso 1 1 calc R U . . .
H02I H 0.736225 0.926115 -0.082120 0.190 Uiso 1 1 calc R U . . .
C7 C 0.0468(12) 0.7244(7) 0.5032(12) 0.062(4) Uani 0.4 1 d . . P A 2
H7A H 0.071532 0.712070 0.456647 0.093 Uiso 0.4 1 calc R U P A 2
H7B H 0.021176 0.758780 0.497414 0.093 Uiso 0.4 1 calc R U P A 2
H7C H -0.014064 0.703627 0.519012 0.093 Uiso 0.4 1 calc R U P A 2
O12 O 0.1327(8) 0.7226(4) 0.5543(7) 0.049(2) Uani 0.4 1 d . . P A 2
C1 C 0.2117(8) 0.7631(4) 0.5070(8) 0.039(2) Uani 0.6 1 d . . P A 1
C8 C 0.3379(11) 0.8094(7) 0.4378(8) 0.035(3) Uani 0.6 1 d . . P A 1
H8 H 0.353091 0.828775 0.396280 0.041 Uiso 0.6 1 calc R U P A 1
C22 C 0.2311(8) 0.7916(4) 0.4481(7) 0.039(2) Uani 0.6 1 d . . P A 1
H22 H 0.172241 0.799555 0.413971 0.047 Uiso 0.6 1 calc R U P A 1
C2 C 0.3194(12) 0.7438(8) 0.5853(11) 0.043(4) Uani 0.4 1 d . . P A 2
H2 H 0.316198 0.722428 0.626162 0.051 Uiso 0.4 1 calc R U P A 2
C18 C 0.4009(14) 0.7705(8) 0.5527(8) 0.042(3) Uani 0.6 1 d . . P A 1
H18 H 0.458429 0.763338 0.588232 0.051 Uiso 0.6 1 calc R U P A 1
C46 C 0.4238(12) 0.7975(8) 0.4917(8) 0.029(3) Uani 0.6 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00W 1.856(5) . ?
Br02 C014 1.847(5) . ?
Br03 C019 1.860(5) . ?
Br04 C015 1.868(6) . ?
S005 O00F 1.407(5) . ?
S005 O00I 1.442(6) . ?
S005 O00V 1.410(6) . ?
S005 C01P 1.825(6) . ?
F006 C01P 1.301(7) . ?
O007 C00O 1.369(6) . ?
O007 C01L 1.400(7) . ?
N008 C00X 1.371(6) . ?
N008 C00Y 1.382(6) . ?
N008 C01A 1.479(6) . ?
N00B H00B 0.8800 . ?
N00B C00N 1.352(7) . ?
N00B C01D 1.363(6) . ?
N00C C00M 1.386(7) . ?
N00C C012 1.392(6) . ?
N00C C01M 1.442(6) . ?
N00D C016 1.376(6) . ?
N00D C01E 1.372(7) . ?
F00E C01P 1.369(8) . ?
F00G C01P 1.333(7) . ?
O00H C01S 1.366(7) . ?
O00H C023 1.412(10) . ?
C00K C00L 1.360(7) . ?
C00K C00Q 1.404(8) . ?
C00K C013 1.485(6) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.393(6) . ?
C00M C00R 1.429(7) . ?
C00M C015 1.419(7) . ?
C00N C00R 1.412(7) . ?
C00N C00Z 1.456(7) . ?
C00O C00S 1.365(8) . ?
C00O C00U 1.397(7) . ?
C00P C00X 1.415(6) . ?
C00P C017 1.475(8) . ?
C00P C01E 1.404(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.380(6) . ?
C00R C01C 1.464(8) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C01C 1.380(8) . ?
C00T C01N 1.402(8) . ?
C00U H00U 0.9500 . ?
C00W C00Y 1.425(7) . ?
C00W C014 1.397(7) . ?
C00X C014 1.432(7) . ?
C00Y C013 1.405(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.334(8) . ?
O010 C01V 1.329(8) . ?
O010 C029 1.386(12) . ?
C011 C01B 1.44(3) . ?
C011 C01I 1.45(3) . ?
C011 C01Q 1.41(2) . ?
C012 C019 1.407(8) . ?
C012 C01B 1.422(8) . ?
C013 C01D 1.414(8) . ?
C015 C019 1.381(7) . ?
C016 C01B 1.417(8) . ?
C016 C01G 1.446(8) . ?
C017 C01O 1.409(8) . ?
C017 C01U 1.402(7) . ?
C018 H018 0.9500 . ?
C018 C01D 1.450(7) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B C46 1.485(15) . ?
C01C C01K 1.402(7) . ?
C01E C01H 1.437(7) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.369(8) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C2 1.36(3) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.405(8) . ?
C01J C01S 1.368(9) . ?
C01K H01K 0.9500 . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C01M H01L 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01N H01O 0.9500 . ?
C01N C01S 1.369(9) . ?
C01O H01P 0.9500 . ?
C01O C01R 1.352(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.43(3) . ?
C01R H01R 0.9500 . ?
C01R C01V 1.420(9) . ?
C01U H01U 0.9500 . ?
C01U C01X 1.376(9) . ?
C01V C01X 1.379(10) . ?
C01W H01W 0.9500 . ?
C01W C020 1.43(2) . ?
C01X H01X 0.9500 . ?
O01Z C025 1.404(15) . ?
O01Z C1 1.409(12) . ?
C020 O12 1.404(17) . ?
C020 C2 1.41(2) . ?
C021 H021 0.9500 . ?
C021 C1 1.417(17) . ?
C021 C18 1.388(19) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C029 H02G 0.9800 . ?
C029 H02H 0.9800 . ?
C029 H02I 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O12 1.37(2) . ?
C1 C22 1.358(17) . ?
C8 H8 0.9500 . ?
C8 C22 1.400(16) . ?
C8 C46 1.436(16) . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C46 1.38(2) . ?

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
O00F S005 O00I 114.3(4) . . ?
O00F S005 O00V 115.5(4) . . ?
O00F S005 C01P 101.9(3) . . ?
O00I S005 C01P 102.6(3) . . ?
O00V S005 O00I 115.3(4) . . ?
O00V S005 C01P 104.7(4) . . ?
C00O O007 C01L 119.8(5) . . ?
C00X N008 C00Y 111.0(4) . . ?
C00X N008 C01A 121.6(4) . . ?
C00Y N008 C01A 120.7(4) . . ?
C00N N00B H00B 126.3 . . ?
C00N N00B C01D 107.4(4) . . ?
C01D N00B H00B 126.3 . . ?
C00M N00C C012 109.3(4) . . ?
C00M N00C C01M 123.2(4) . . ?
C012 N00C C01M 122.6(4) . . ?
C01E N00D C016 109.8(4) . . ?
C01S O00H C023 118.2(6) . . ?
C00L C00K C00Q 118.8(4) . . ?
C00L C00K C013 122.7(5) . . ?
C00Q C00K C013 118.5(4) . . ?
C00K C00L H00L 119.6 . . ?
C00K C00L C00S 120.8(5) . . ?
C00S C00L H00L 119.6 . . ?
N00C C00M C00R 125.3(5) . . ?
N00C C00M C015 106.7(4) . . ?
C015 C00M C00R 128.0(5) . . ?
N00B C00N C00R 124.6(5) . . ?
N00B C00N C00Z 109.2(5) . . ?
C00R C00N C00Z 125.7(5) . . ?
O007 C00O C00U 123.2(5) . . ?
C00S C00O O007 115.8(5) . . ?
C00S C00O C00U 121.0(5) . . ?
C00X C00P C017 118.9(5) . . ?
C01E C00P C00X 123.0(5) . . ?
C01E C00P C017 118.0(4) . . ?
C00K C00Q H00Q 119.3 . . ?
C00U C00Q C00K 121.4(5) . . ?
C00U C00Q H00Q 119.3 . . ?
C00M C00R C01C 118.0(5) . . ?
C00N C00R C00M 120.8(5) . . ?
C00N C00R C01C 121.2(5) . . ?
C00L C00S H00S 120.0 . . ?
C00O C00S C00L 119.9(5) . . ?
C00O C00S H00S 120.0 . . ?
C01C C00T H00T 119.9 . . ?
C01C C00T C01N 120.1(5) . . ?
C01N C00T H00T 119.9 . . ?
C00O C00U H00U 121.0 . . ?
C00Q C00U C00O 118.1(5) . . ?
C00Q C00U H00U 121.0 . . ?
C00Y C00W Br01 124.9(4) . . ?
C014 C00W Br01 125.8(4) . . ?
C014 C00W C00Y 108.2(4) . . ?
N008 C00X C00P 124.3(4) . . ?
N008 C00X C014 107.0(4) . . ?
C00P C00X C014 128.6(4) . . ?
N008 C00Y C00W 106.5(4) . . ?
N008 C00Y C013 125.4(4) . . ?
C013 C00Y C00W 128.2(4) . . ?
C00N C00Z H00Z 126.5 . . ?
C018 C00Z C00N 107.1(5) . . ?
C018 C00Z H00Z 126.5 . . ?
C01V O010 C029 117.1(8) . . ?
C01B C011 C01I 125(2) . . ?
C01Q C011 C01B 119.4(19) . . ?
C01Q C011 C01I 113.5(19) . . ?
N00C C012 C019 107.5(4) . . ?
N00C C012 C01B 122.8(5) . . ?
C019 C012 C01B 129.7(5) . . ?
C00Y C013 C00K 117.2(5) . . ?
C00Y C013 C01D 123.5(4) . . ?
C01D C013 C00K 119.3(4) . . ?
C00W C014 Br02 124.0(4) . . ?
C00W C014 C00X 107.3(4) . . ?
C00X C014 Br02 127.8(3) . . ?
C00M C015 Br04 125.3(4) . . ?
C019 C015 Br04 125.1(4) . . ?
C019 C015 C00M 108.6(5) . . ?
N00D C016 C01B 126.3(5) . . ?
N00D C016 C01G 106.6(5) . . ?
C01B C016 C01G 127.1(4) . . ?
C01O C017 C00P 120.7(5) . . ?
C01U C017 C00P 121.9(5) . . ?
C01U C017 C01O 117.4(5) . . ?
C00Z C018 H018 126.4 . . ?
C00Z C018 C01D 107.1(4) . . ?
C01D C018 H018 126.4 . . ?
C012 C019 Br03 127.3(4) . . ?
C015 C019 Br03 124.5(4) . . ?
C015 C019 C012 108.0(4) . . ?
N008 C01A H01A 109.5 . . ?
N008 C01A H01B 109.5 . . ?
N008 C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C012 C01B C011 110.0(9) . . ?
C012 C01B C46 123.9(8) . . ?
C016 C01B C011 127.8(9) . . ?
C016 C01B C012 122.1(4) . . ?
C016 C01B C46 113.9(7) . . ?
C00T C01C C00R 121.8(5) . . ?
C00T C01C C01K 118.8(5) . . ?
C01K C01C C00R 119.3(5) . . ?
N00B C01D C013 123.1(4) . . ?
N00B C01D C018 109.2(5) . . ?
C013 C01D C018 127.5(4) . . ?
N00D C01E C00P 124.2(5) . . ?
N00D C01E C01H 107.7(5) . . ?
C00P C01E C01H 128.1(5) . . ?
C016 C01G H01G 125.9 . . ?
C01H C01G C016 108.1(5) . . ?
C01H C01G H01G 125.9 . . ?
C01E C01H H01H 126.3 . . ?
C01G C01H C01E 107.4(5) . . ?
C01G C01H H01H 126.3 . . ?
C011 C01I H01I 117.2 . . ?
C2 C01I C011 125.5(17) . . ?
C2 C01I H01I 117.2 . . ?
C01K C01J H01J 120.1 . . ?
C01S C01J H01J 120.1 . . ?
C01S C01J C01K 119.8(5) . . ?
C01C C01K C01J 120.1(5) . . ?
C01C C01K H01K 119.9 . . ?
C01J C01K H01K 119.9 . . ?
O007 C01L H01D 109.5 . . ?
O007 C01L H01E 109.5 . . ?
O007 C01L H01F 109.5 . . ?
H01D C01L H01E 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01E C01L H01F 109.5 . . ?
N00C C01M H01L 109.5 . . ?
N00C C01M H01M 109.5 . . ?
N00C C01M H01N 109.5 . . ?
H01L C01M H01M 109.5 . . ?
H01L C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C00T C01N H01O 119.7 . . ?
C01S C01N C00T 120.5(6) . . ?
C01S C01N H01O 119.7 . . ?
C017 C01O H01P 119.4 . . ?
C01R C01O C017 121.2(5) . . ?
C01R C01O H01P 119.4 . . ?
F006 C01P S005 113.2(5) . . ?
F006 C01P F00E 106.9(5) . . ?
F006 C01P F00G 109.6(5) . . ?
F00E C01P S005 109.6(4) . . ?
F00G C01P S005 111.5(4) . . ?
F00G C01P F00E 105.7(6) . . ?
C011 C01Q H01Q 118.2 . . ?
C011 C01Q C01W 123.5(18) . . ?
C01W C01Q H01Q 118.2 . . ?
C01O C01R H01R 119.6 . . ?
C01O C01R C01V 120.7(6) . . ?
C01V C01R H01R 119.6 . . ?
O00H C01S C01N 125.2(6) . . ?
C01J C01S O00H 114.3(6) . . ?
C01J C01S C01N 120.4(6) . . ?
C017 C01U H01U 119.2 . . ?
C01X C01U C017 121.7(6) . . ?
C01X C01U H01U 119.2 . . ?
O010 C01V C01R 123.9(7) . . ?
O010 C01V C01X 117.4(6) . . ?
C01X C01V C01R 118.7(6) . . ?
C01Q C01W H01W 120.9 . . ?
C020 C01W C01Q 118.2(14) . . ?
C020 C01W H01W 120.9 . . ?
C01U C01X H01X 119.9 . . ?
C01V C01X C01U 120.3(6) . . ?
C01V C01X H01X 119.9 . . ?
C025 O01Z C1 117.6(10) . . ?
O12 C020 C01W 125.1(15) . . ?
O12 C020 C2 114.9(14) . . ?
C2 C020 C01W 119.8(13) . . ?
C1 C021 H021 120.9 . . ?
C18 C021 H021 120.9 . . ?
C18 C021 C1 118.3(11) . . ?
O00H C023 H02A 109.5 . . ?
O00H C023 H02B 109.5 . . ?
O00H C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
O01Z C025 H02D 109.5 . . ?
O01Z C025 H02E 109.5 . . ?
O01Z C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
O010 C029 H02G 109.5 . . ?
O010 C029 H02H 109.5 . . ?
O010 C029 H02I 109.5 . . ?
H02G C029 H02H 109.5 . . ?
H02G C029 H02I 109.5 . . ?
H02H C029 H02I 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O12 C7 H7A 109.5 . . ?
O12 C7 H7B 109.5 . . ?
O12 C7 H7C 109.5 . . ?
C7 O12 C020 114.6(14) . . ?
O01Z C1 C021 123.4(12) . . ?
C22 C1 O01Z 114.1(10) . . ?
C22 C1 C021 122.2(9) . . ?
C22 C8 H8 121.0 . . ?
C22 C8 C46 118.1(12) . . ?
C46 C8 H8 121.0 . . ?
C1 C22 C8 120.0(11) . . ?
C1 C22 H22 120.0 . . ?
C8 C22 H22 120.0 . . ?
C01I C2 C020 119.0(16) . . ?
C01I C2 H2 120.5 . . ?
C020 C2 H2 120.5 . . ?
C021 C18 H18 119.8 . . ?
C46 C18 C021 120.4(13) . . ?
C46 C18 H18 119.8 . . ?
C8 C46 C01B 122.3(14) . . ?
C18 C46 C01B 116.6(12) . . ?
C18 C46 C8 120.8(13) . . ?

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
Br01 C00W C00Y N008 167.8(4) . . . . ?
Br01 C00W C00Y C013 -10.4(8) . . . . ?
Br01 C00W C014 Br02 2.7(7) . . . . ?
Br01 C00W C014 C00X -167.0(4) . . . . ?
Br04 C015 C019 Br03 -6.5(7) . . . . ?
Br04 C015 C019 C012 168.4(4) . . . . ?
O007 C00O C00S C00L -178.6(5) . . . . ?
O007 C00O C00U C00Q 180.0(5) . . . . ?
N008 C00X C014 Br02 -170.7(4) . . . . ?
N008 C00X C014 C00W -1.5(6) . . . . ?
N008 C00Y C013 C00K 141.9(5) . . . . ?
N008 C00Y C013 C01D -41.1(8) . . . . ?
N00B C00N C00R C00M 20.8(8) . . . . ?
N00B C00N C00R C01C -158.6(5) . . . . ?
N00B C00N C00Z C018 0.5(7) . . . . ?
N00C C00M C00R C00N 38.6(8) . . . . ?
N00C C00M C00R C01C -142.1(5) . . . . ?
N00C C00M C015 Br04 -168.0(4) . . . . ?
N00C C00M C015 C019 0.8(6) . . . . ?
N00C C012 C019 Br03 174.6(4) . . . . ?
N00C C012 C019 C015 -0.1(6) . . . . ?
N00C C012 C01B C011 141.9(17) . . . . ?
N00C C012 C01B C016 -41.5(8) . . . . ?
N00C C012 C01B C46 142.3(11) . . . . ?
N00D C016 C01B C011 159(2) . . . . ?
N00D C016 C01B C012 -17.0(8) . . . . ?
N00D C016 C01B C46 159.5(10) . . . . ?
N00D C016 C01G C01H -3.6(6) . . . . ?
N00D C01E C01H C01G 3.5(6) . . . . ?
O00F S005 C01P F006 56.0(6) . . . . ?
O00F S005 C01P F00E -63.2(5) . . . . ?
O00F S005 C01P F00G -179.9(6) . . . . ?
O00I S005 C01P F006 -62.5(5) . . . . ?
O00I S005 C01P F00E 178.3(4) . . . . ?
O00I S005 C01P F00G 61.6(6) . . . . ?
C00K C00L C00S C00O -1.7(8) . . . . ?
C00K C00Q C00U C00O -0.9(8) . . . . ?
C00K C013 C01D N00B 159.6(5) . . . . ?
C00K C013 C01D C018 -14.2(8) . . . . ?
C00L C00K C00Q C00U 0.8(8) . . . . ?
C00L C00K C013 C00Y 136.0(5) . . . . ?
C00L C00K C013 C01D -41.1(7) . . . . ?
C00M N00C C012 C019 0.6(5) . . . . ?
C00M N00C C012 C01B 177.5(5) . . . . ?
C00M C00R C01C C00T -141.5(5) . . . . ?
C00M C00R C01C C01K 37.1(7) . . . . ?
C00M C015 C019 Br03 -175.3(4) . . . . ?
C00M C015 C019 C012 -0.4(6) . . . . ?
C00N N00B C01D C013 -172.7(5) . . . . ?
C00N N00B C01D C018 2.1(6) . . . . ?
C00N C00R C01C C00T 37.8(8) . . . . ?
C00N C00R C01C C01K -143.5(5) . . . . ?
C00N C00Z C018 C01D 0.8(6) . . . . ?
C00P C00X C014 Br02 6.9(9) . . . . ?
C00P C00X C014 C00W 176.1(5) . . . . ?
C00P C017 C01O C01R -179.0(6) . . . . ?
C00P C017 C01U C01X 177.7(6) . . . . ?
C00P C01E C01H C01G -176.5(5) . . . . ?
C00Q C00K C00L C00S 0.5(8) . . . . ?
C00Q C00K C013 C00Y -43.1(7) . . . . ?
C00Q C00K C013 C01D 139.7(5) . . . . ?
C00R C00M C015 Br04 10.4(8) . . . . ?
C00R C00M C015 C019 179.2(5) . . . . ?
C00R C00N C00Z C018 -171.8(5) . . . . ?
C00R C01C C01K C01J 178.6(5) . . . . ?
C00S C00O C00U C00Q -0.3(8) . . . . ?
C00T C01C C01K C01J -2.7(8) . . . . ?
C00T C01N C01S O00H 180.0(6) . . . . ?
C00T C01N C01S C01J -0.5(10) . . . . ?
C00U C00O C00S C00L 1.5(8) . . . . ?
O00V S005 C01P F006 176.7(5) . . . . ?
O00V S005 C01P F00E 57.5(5) . . . . ?
O00V S005 C01P F00G -59.2(6) . . . . ?
C00W C00Y C013 C00K -40.3(8) . . . . ?
C00W C00Y C013 C01D 136.8(6) . . . . ?
C00X N008 C00Y C00W -0.3(6) . . . . ?
C00X N008 C00Y C013 178.0(5) . . . . ?
C00X C00P C017 C01O 42.4(7) . . . . ?
C00X C00P C017 C01U -135.9(6) . . . . ?
C00X C00P C01E N00D 19.7(8) . . . . ?
C00X C00P C01E C01H -160.3(5) . . . . ?
C00Y N008 C00X C00P -176.7(5) . . . . ?
C00Y N008 C00X C014 1.1(6) . . . . ?
C00Y C00W C014 Br02 171.1(4) . . . . ?
C00Y C00W C014 C00X 1.4(6) . . . . ?
C00Y C013 C01D N00B -17.3(8) . . . . ?
C00Y C013 C01D C018 168.8(5) . . . . ?
C00Z C00N C00R C00M -168.1(5) . . . . ?
C00Z C00N C00R C01C 12.5(9) . . . . ?
C00Z C018 C01D N00B -1.8(6) . . . . ?
C00Z C018 C01D C013 172.7(5) . . . . ?
O010 C01V C01X C01U 178.8(7) . . . . ?
C011 C01I C2 C020 -6(4) . . . . ?
C011 C01Q C01W C020 0(4) . . . . ?
C012 N00C C00M C00R -179.3(5) . . . . ?
C012 N00C C00M C015 -0.9(5) . . . . ?
C012 C01B C46 C8 138.3(14) . . . . ?
C012 C01B C46 C18 -35(2) . . . . ?
C013 C00K C00L C00S -178.6(5) . . . . ?
C013 C00K C00Q C00U 179.9(5) . . . . ?
C014 C00W C00Y N008 -0.7(6) . . . . ?
C014 C00W C00Y C013 -178.9(5) . . . . ?
C015 C00M C00R C00N -139.5(6) . . . . ?
C015 C00M C00R C01C 39.8(8) . . . . ?
C016 N00D C01E C00P 174.0(5) . . . . ?
C016 N00D C01E C01H -5.9(6) . . . . ?
C016 C01B C46 C8 -38(2) . . . . ?
C016 C01B C46 C18 148.1(14) . . . . ?
C016 C01G C01H C01E 0.1(6) . . . . ?
C017 C00P C00X N008 -144.8(5) . . . . ?
C017 C00P C00X C014 37.9(8) . . . . ?
C017 C00P C01E N00D -156.6(5) . . . . ?
C017 C00P C01E C01H 23.3(8) . . . . ?
C017 C01O C01R C01V 0.6(10) . . . . ?
C017 C01U C01X C01V 1.9(11) . . . . ?
C019 C012 C01B C011 -42.0(18) . . . . ?
C019 C012 C01B C016 134.6(6) . . . . ?
C019 C012 C01B C46 -41.6(13) . . . . ?
C01A N008 C00X C00P 31.8(8) . . . . ?
C01A N008 C00X C014 -150.4(5) . . . . ?
C01A N008 C00Y C00W 151.5(5) . . . . ?
C01A N008 C00Y C013 -30.3(8) . . . . ?
C01B C011 C01I C2 -163(3) . . . . ?
C01B C011 C01Q C01W 167(3) . . . . ?
C01B C012 C019 Br03 -2.0(8) . . . . ?
C01B C012 C019 C015 -176.7(5) . . . . ?
C01B C016 C01G C01H 176.1(5) . . . . ?
C01C C00T C01N C01S -2.1(9) . . . . ?
C01D N00B C00N C00R 170.7(5) . . . . ?
C01D N00B C00N C00Z -1.6(6) . . . . ?
C01E N00D C016 C01B -173.8(5) . . . . ?
C01E N00D C016 C01G 5.9(6) . . . . ?
C01E C00P C00X N008 38.9(8) . . . . ?
C01E C00P C00X C014 -138.4(6) . . . . ?
C01E C00P C017 C01O -141.1(5) . . . . ?
C01E C00P C017 C01U 40.6(8) . . . . ?
C01G C016 C01B C011 -21(2) . . . . ?
C01G C016 C01B C012 163.3(5) . . . . ?
C01G C016 C01B C46 -20.1(12) . . . . ?
C01I C011 C01B C012 -43(3) . . . . ?
C01I C011 C01B C016 140(2) . . . . ?
C01I C011 C01Q C01W 2(4) . . . . ?
C01K C01J C01S O00H -179.0(5) . . . . ?
C01K C01J C01S C01N 1.5(9) . . . . ?
C01L O007 C00O C00S 174.9(5) . . . . ?
C01L O007 C00O C00U -5.3(8) . . . . ?
C01M N00C C00M C00R 24.8(7) . . . . ?
C01M N00C C00M C015 -156.8(5) . . . . ?
C01M N00C C012 C019 156.6(5) . . . . ?
C01M N00C C012 C01B -26.5(7) . . . . ?
C01N C00T C01C C00R -177.7(5) . . . . ?
C01N C00T C01C C01K 3.7(8) . . . . ?
C01O C017 C01U C01X -0.7(9) . . . . ?
C01O C01R C01V O010 179.9(7) . . . . ?
C01O C01R C01V C01X 0.7(11) . . . . ?
C01Q C011 C01B C012 153(3) . . . . ?
C01Q C011 C01B C016 -23(4) . . . . ?
C01Q C011 C01I C2 1(5) . . . . ?
C01Q C01W C020 O12 180(2) . . . . ?
C01Q C01W C020 C2 -5(3) . . . . ?
C01R C01V C01X C01U -1.9(11) . . . . ?
C01S C01J C01K C01C 0.2(9) . . . . ?
C01U C017 C01O C01R -0.6(9) . . . . ?
C01W C020 O12 C7 0(2) . . . . ?
C01W C020 C2 C01I 8(3) . . . . ?
O01Z C1 C22 C8 180.0(12) . . . . ?
C021 C1 C22 C8 5.4(19) . . . . ?
C021 C18 C46 C01B 174.7(17) . . . . ?
C021 C18 C46 C8 1(3) . . . . ?
C023 O00H C01S C01J 174.6(7) . . . . ?
C023 O00H C01S C01N -5.8(11) . . . . ?
C025 O01Z C1 C021 1.0(15) . . . . ?
C025 O01Z C1 C22 -173.5(10) . . . . ?
C029 O010 C01V C01R 17.6(13) . . . . ?
C029 O010 C01V C01X -163.2(9) . . . . ?
O12 C020 C2 C01I -176(2) . . . . ?
C1 C021 C18 C46 3(3) . . . . ?
C22 C8 C46 C01B -175.0(15) . . . . ?
C22 C8 C46 C18 -2(3) . . . . ?
C2 C020 O12 C7 -175.0(16) . . . . ?
C18 C021 C1 O01Z 179.9(14) . . . . ?
C18 C021 C1 C22 -6(2) . . . . ?
C46 C8 C22 C1 -1(2) . . . . ?

_smtbx_masks_special_details     ?
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 -0.234 0.000 0.000 755.3 226.0 ?
2 -0.516 0.500 0.500 755.3 226.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.750
