# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_kro416_150k_recollect
_audit_block_doi                 10.5517/ccdc.csd.cc2kvfgb
_database_code_depnum_ccdc_archive 'CCDC 2378892'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
camiel.kroonen@unibas.ch
_chemical_name_common            KRO416
_chemical_name_systematic        rac-CBr2I2
_chemical_formula_moiety         'C28 H16 Br2 I2 O4, 0.167(C7 H8)'
_chemical_formula_sum            'C29.17 H17 Br2 I2 O4'
_chemical_formula_weight         845.05
_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 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   12.6865(2)
_cell_length_b                   14.4512(2)
_cell_length_c                   23.5383(4)
_cell_angle_alpha                78.8510(10)
_cell_angle_beta                 80.2510(10)
_cell_angle_gamma                81.8160(10)
_cell_volume                     4145.92(11)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    93921
_cell_measurement_temperature    150
_cell_measurement_theta_max      56.13
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    14.710
_exptl_absorpt_correction_T_max  0.1119
_exptl_absorpt_correction_T_min  0.0495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -17 -30 0.0431
3 -30 26 0.0819
8 21 30 0.0282
-1 -2 -30 0.0326
-30 -23 29 0.0993

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.120
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68037
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         55.716
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
 6951 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14623
_reflns_number_total             15876
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.000150(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         15876
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+10.6691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
;
the toluene molecule is disordered over the inversion centre. Some I and Br are disordered with occupancy ratio in the order of 90/10.
SADI and some EADP routines had to be used to treat these atoms
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I8-C30
 2.95 with sigma of 0.01
 I8-C34
 2.95 with sigma of 0.01
 I7-C66 \\sim I6-C66
 with sigma of 0.02
 Br6-C81 \\sim Br7-C81
 with sigma of 0.02
 Br2-C25 \\sim Br8-C25
 with sigma of 0.02
 I8-C29 \\sim I3-C29
 with sigma of 0.02
 Br4-C51 \\sim Br9-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C86) = Uanis(C85) = Uanis(C88) = Uanis(C87) = Uanis(C1A) = Uanis(C89) =
Uanis(C1B)
Uanis(Br7) = Uanis(Br6)
Uanis(I8) = Uanis(I3)
4. Others
 Fixed Sof: I6(0.95) I3(0.9) Br2(0.9) Br4(0.9) Br6(0.9) C87(0.5) C1A(0.5)
 H1A(0.5) C89(0.5) H89(0.5) C86(0.5) H86(0.5) C85(0.5) H85(0.5) C88(0.5)
 H88(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) I7(0.05) Br7(0.1) Br8(0.1)
 I8(0.1) Br9(0.1)
5.a Riding coordinates:
 C1B(H1BA,H1BB,H1BC)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C70(H70A,H70B), C69(H69A,H69B), C42(H42A,H42B),
 C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C24(H24), C61(H61), C59(H59), C26(H26), C5(H5), C64(H64), C62(H62),
 C3(H3), C9(H9), C52(H52), C27(H27), C77(H77), C13(H13), C67(H67), C21(H21),
 C68(H68), C20(H20), C12(H12), C33(H33), C82(H82), C50(H50), C73(H73), C2(H2),
 C53(H53), C44(H44), C31(H31), C37(H37), C72(H72), C54(H54), C55(H55), C80(H80),
  C41(H41), C79(H79), C40(H40), C1A(H1A), C89(H89), C86(H86), C85(H85), C88(H88)
5.d Fitted hexagon refined as free rotating group:
 C87(C1A,C89,C86,C85,C88)
;
_atom_sites_solution_hydrogens   mixed
_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
I5 I 0.23137(2) -0.10121(2) 0.95206(2) 0.03015(7) Uani 1 1 d . . . . .
I6 I 0.13713(3) 0.32316(3) 0.50616(2) 0.03911(9) Uani 0.95 1 d D . P A 1
I1 I 0.39936(2) 0.11233(2) 1.03897(2) 0.04481(9) Uani 1 1 d . . . . .
I2 I 0.31869(3) 0.45428(2) 0.57773(2) 0.04826(9) Uani 1 1 d . . . . .
I3 I -0.27538(4) 0.34362(3) 0.55710(2) 0.05373(13) Uani 0.9 1 d D . P B 1
I4 I -0.09029(4) 0.89589(3) 0.78804(2) 0.06855(12) Uani 1 1 d . . . . .
Br1 Br -0.23271(3) 0.08666(3) 0.87419(2) 0.03440(10) Uani 1 1 d . . . . .
Br2 Br 0.0563(2) 0.72887(13) 0.92600(8) 0.0361(3) Uani 0.9 1 d D . P C 1
Br3 Br -0.38903(6) 0.32393(4) 1.00140(2) 0.05902(17) Uani 1 1 d . . . . .
Br4 Br -0.76929(8) 0.83732(7) 0.67653(4) 0.0512(2) Uani 0.9 1 d D . P D 1
Br6 Br 0.80818(6) 0.20028(5) 0.71284(3) 0.05229(19) Uani 0.9 1 d D . P E 1
Br5 Br 0.45971(6) -0.31393(4) 0.54317(3) 0.05962(16) Uani 1 1 d . . . . .
O1 O 0.08651(19) 0.18467(18) 0.94872(11) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.0975(2) 0.34168(18) 0.93151(12) 0.0268(5) Uani 1 1 d . . . . .
O9 O 0.3616(2) 0.0436(2) 0.55844(12) 0.0315(6) Uani 1 1 d . . . . .
O4 O 0.1388(2) 0.52303(19) 0.75828(12) 0.0302(6) Uani 1 1 d . . . . .
O11 O 0.4981(2) -0.01325(19) 0.79315(11) 0.0273(5) Uani 1 1 d . . . . .
O12 O 0.4730(2) -0.1056(2) 0.73095(12) 0.0322(6) Uani 1 1 d . . . . .
O6 O -0.4907(2) 0.5300(2) 0.68194(13) 0.0387(7) Uani 1 1 d . . . . .
O3 O 0.0146(2) 0.4227(2) 0.76597(14) 0.0391(7) Uani 1 1 d . . . . .
O10 O 0.4879(2) 0.1048(2) 0.59202(14) 0.0391(7) Uani 1 1 d . . . . .
O5 O -0.4644(3) 0.4593(2) 0.77283(14) 0.0449(8) Uani 1 1 d . . . . .
O7 O -0.3001(2) 0.6419(2) 0.86367(14) 0.0393(7) Uani 1 1 d . . . . .
O8 O -0.4426(3) 0.7211(2) 0.82427(18) 0.0520(9) Uani 1 1 d . . . . .
C16 C -0.0901(3) 0.1985(3) 0.90038(16) 0.0235(7) Uani 1 1 d . . . . .
H16 H -0.056214 0.138832 0.917015 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0415(3) 0.5946(3) 0.85385(18) 0.0284(8) Uani 1 1 d . . . . .
H24 H 0.090251 0.629788 0.825627 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0942(3) 0.0699(3) 0.80452(16) 0.0257(7) Uani 1 1 d . . . . .
H61 H 0.023737 0.096880 0.797639 0.031 Uiso 1 1 calc R U . . .
C57 C 0.2134(3) -0.0236(2) 0.86797(15) 0.0230(7) Uani 1 1 d . . . . .
C58 C 0.3026(3) -0.0102(2) 0.82542(15) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.3720(3) 0.2281(3) 0.83251(17) 0.0270(8) Uani 1 1 d . . . . .
C60 C 0.1813(3) 0.0861(2) 0.76083(15) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.0074(3) 0.5137(3) 0.84179(17) 0.0260(8) Uani 1 1 d . . . . .
C59 C 0.2843(3) 0.0459(3) 0.77207(16) 0.0236(7) Uani 1 1 d . . . . .
H59 H 0.343941 0.057297 0.742264 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0516(3) 0.2761(3) 0.92906(16) 0.0223(7) Uani 1 1 d . . . . .
C63 C 0.1694(3) 0.1427(3) 0.70210(16) 0.0239(7) Uani 1 1 d . . . . .
C10 C 0.2696(3) 0.4087(3) 0.71033(17) 0.0286(8) Uani 1 1 d . . . . .
C17 C -0.0487(3) 0.2828(3) 0.90196(16) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.2835(3) 0.1783(2) 0.93171(17) 0.0239(7) Uani 1 1 d . . . . .
C22 C -0.0644(3) 0.4622(3) 0.88385(17) 0.0245(7) Uani 1 1 d . . . . .
C26 C -0.0698(3) 0.5753(3) 0.94814(18) 0.0285(8) Uani 1 1 d . . . . .
H26 H -0.097219 0.597256 0.983879 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2798(3) 0.2125(3) 0.87303(17) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.211658 0.225846 0.859722 0.031 Uiso 1 1 calc R U . . .
C64 C 0.2330(3) 0.1137(3) 0.65296(16) 0.0247(7) Uani 1 1 d . . . . .
H64 H 0.280826 0.056821 0.657925 0.030 Uiso 1 1 calc R U . . .
C65 C 0.2287(3) 0.1649(3) 0.59718(17) 0.0271(8) Uani 1 1 d . . . . .
C15 C -0.1809(3) 0.2036(3) 0.87428(16) 0.0255(7) Uani 1 1 d . . . . .
C84 C 0.5216(3) -0.0478(3) 0.74231(16) 0.0250(7) Uani 1 1 d . . . . .
C66 C 0.1539(3) 0.2452(3) 0.59072(17) 0.0302(8) Uani 1 1 d D . . . .
C62 C 0.1097(3) 0.0143(3) 0.85823(16) 0.0260(7) Uani 1 1 d . . . . .
H62 H 0.050153 0.002292 0.887976 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3600(3) 0.2776(3) 0.77220(18) 0.0277(8) Uani 1 1 d . . . . .
C83 C 0.6121(3) -0.0017(3) 0.70295(17) 0.0264(8) Uani 1 1 d . . . . .
C25 C 0.0038(3) 0.6232(3) 0.90707(19) 0.0289(8) Uani 1 1 d D . . . .
C3 C 0.4722(3) 0.2023(3) 0.8519(2) 0.0326(9) Uani 1 1 d . . . . .
H3 H 0.536372 0.209671 0.824870 0.039 Uiso 1 1 calc R U . . .
C76 C 0.4547(3) 0.0378(3) 0.58084(17) 0.0292(8) Uani 1 1 d . . . . .
C75 C 0.5066(3) -0.0628(3) 0.59017(17) 0.0276(8) Uani 1 1 d . . . . .
C11 C 0.3320(3) 0.3768(3) 0.66179(17) 0.0318(8) Uani 1 1 d . . . . .
C9 C 0.2850(3) 0.3582(3) 0.76502(17) 0.0280(8) Uani 1 1 d . . . . .
H9 H 0.243442 0.378903 0.798734 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0997(3) 0.3705(3) 0.87770(17) 0.0240(7) Uani 1 1 d . . . . .
C52 C -0.7306(3) 0.7561(3) 0.7909(2) 0.0376(10) Uani 1 1 d . . . . .
H52 H -0.780823 0.807399 0.801630 0.045 Uiso 1 1 calc R U . . .
C27 C -0.1031(3) 0.4943(3) 0.93632(18) 0.0269(8) Uani 1 1 d . . . . .
H27 H -0.153134 0.460417 0.964498 0.032 Uiso 1 1 calc R U . . .
C77 C 0.4668(3) -0.1298(3) 0.56667(17) 0.0328(9) Uani 1 1 d . . . . .
H77 H 0.407829 -0.111933 0.545255 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4199(3) 0.2477(3) 0.72266(19) 0.0325(9) Uani 1 1 d . . . . .
H13 H 0.471565 0.193222 0.726773 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0505(3) 0.4803(3) 0.78535(18) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.3850(3) 0.1561(3) 0.94964(18) 0.0294(8) Uani 1 1 d . . . . .
C7 C 0.1829(3) 0.1691(3) 0.97608(17) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.187813 0.104905 1.000221 0.031 Uiso 1 1 calc R U . . .
H7B H 0.178071 0.215860 1.002400 0.031 Uiso 1 1 calc R U . . .
C48 C -0.5852(3) 0.6042(3) 0.75905(18) 0.0318(8) Uani 1 1 d . . . . .
C74 C 0.5935(3) -0.0892(3) 0.62124(17) 0.0289(8) Uani 1 1 d . . . . .
C67 C 0.0899(3) 0.2759(3) 0.63883(19) 0.0343(9) Uani 1 1 d . . . . .
H67 H 0.040796 0.331952 0.633625 0.041 Uiso 1 1 calc R U . . .
C49 C -0.5078(3) 0.5225(3) 0.74083(19) 0.0349(9) Uani 1 1 d . . . . .
C14 C 0.1877(3) 0.4961(3) 0.70328(17) 0.0321(8) Uani 1 1 d . . . . .
H14A H 0.223615 0.549618 0.678655 0.038 Uiso 1 1 calc R U . . .
H14B H 0.130789 0.483399 0.682689 0.038 Uiso 1 1 calc R U . . .
C21 C -0.2317(3) 0.2887(3) 0.84971(18) 0.0303(8) Uani 1 1 d . . . . .
H21 H -0.293544 0.290475 0.831562 0.036 Uiso 1 1 calc R U . . .
C68 C 0.0976(3) 0.2248(3) 0.69476(17) 0.0286(8) Uani 1 1 d . . . . .
H68 H 0.053899 0.245852 0.727809 0.034 Uiso 1 1 calc R U . . .
C20 C -0.1912(3) 0.3722(3) 0.85185(18) 0.0296(8) Uani 1 1 d . . . . .
H20 H -0.226396 0.431420 0.835425 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4053(4) 0.2962(3) 0.66743(19) 0.0359(9) Uani 1 1 d . . . . .
H12 H 0.445285 0.274480 0.633649 0.043 Uiso 1 1 calc R U . . .
C47 C -0.6067(3) 0.6163(3) 0.81753(19) 0.0321(8) Uani 1 1 d . . . . .
C45 C -0.4564(3) 0.5648(3) 0.88019(18) 0.0324(9) Uani 1 1 d . . . . .
C33 C -0.2704(3) 0.5408(3) 0.67397(19) 0.0339(9) Uani 1 1 d . . . . .
H33 H -0.320972 0.568696 0.702229 0.041 Uiso 1 1 calc R U . . .
C46 C -0.5545(3) 0.5504(3) 0.86419(18) 0.0338(9) Uani 1 1 d . . . . .
C56 C -0.4029(3) 0.6512(3) 0.85269(19) 0.0354(9) Uani 1 1 d . . . . .
C70 C 0.4147(3) -0.0546(3) 0.83608(16) 0.0290(8) Uani 1 1 d . . . . .
H70A H 0.425677 -0.046819 0.875460 0.035 Uiso 1 1 calc R U . . .
H70B H 0.420704 -0.123464 0.835482 0.035 Uiso 1 1 calc R U . . .
C78 C 0.6442(3) -0.0220(3) 0.64656(18) 0.0296(8) Uani 1 1 d . . . . .
C82 C 0.6631(3) 0.0624(3) 0.72313(18) 0.0301(8) Uani 1 1 d . . . . .
H82 H 0.641095 0.075911 0.761588 0.036 Uiso 1 1 calc R U . . .
C50 C -0.6348(3) 0.6697(3) 0.7165(2) 0.0371(9) Uani 1 1 d . . . . .
H50 H -0.619778 0.662743 0.676532 0.045 Uiso 1 1 calc R U . . .
C34 C -0.3039(4) 0.4781(3) 0.64541(18) 0.0352(9) Uani 1 1 d D . . . .
C51 C -0.7057(3) 0.7445(3) 0.7336(2) 0.0396(10) Uani 1 1 d D . . . .
C32 C -0.1649(3) 0.5653(3) 0.66320(18) 0.0332(9) Uani 1 1 d . . . . .
C73 C 0.6405(4) -0.1838(3) 0.62752(19) 0.0362(9) Uani 1 1 d . . . . .
H73 H 0.700432 -0.202459 0.648108 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4783(3) 0.1662(3) 0.9099(2) 0.0348(9) Uani 1 1 d . . . . .
H2 H 0.546565 0.148232 0.922695 0.042 Uiso 1 1 calc R U . . .
C29 C -0.2288(4) 0.4382(3) 0.60388(18) 0.0378(10) Uani 1 1 d D . . . .
C53 C -0.6812(3) 0.6916(3) 0.8330(2) 0.0364(9) Uani 1 1 d . . . . .
H53 H -0.698289 0.698858 0.872887 0.044 Uiso 1 1 calc R U . . .
C44 C -0.4091(4) 0.4972(3) 0.92198(19) 0.0379(10) Uani 1 1 d . . . . .
H44 H -0.342047 0.505453 0.932138 0.045 Uiso 1 1 calc R U . . .
C69 C 0.3055(3) 0.1370(3) 0.54515(18) 0.0357(9) Uani 1 1 d . . . . .
H69A H 0.264693 0.139233 0.512498 0.043 Uiso 1 1 calc R U . . .
H69B H 0.358618 0.183578 0.532106 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0919(4) 0.5234(3) 0.6215(2) 0.0391(10) Uani 1 1 d . . . . .
H31 H -0.019821 0.538681 0.613719 0.047 Uiso 1 1 calc R U . . .
C37 C -0.1912(3) 0.6433(3) 0.7504(2) 0.0349(9) Uani 1 1 d . . . . .
H37 H -0.236175 0.596118 0.769989 0.042 Uiso 1 1 calc R U . . .
C71 C 0.5143(4) -0.2229(3) 0.57493(19) 0.0378(10) Uani 1 1 d . . . . .
C38 C -0.1806(3) 0.7152(3) 0.7794(2) 0.0369(9) Uani 1 1 d . . . . .
C72 C 0.6010(4) -0.2504(3) 0.6043(2) 0.0408(10) Uani 1 1 d . . . . .
H72 H 0.633604 -0.314296 0.608618 0.049 Uiso 1 1 calc R U . . .
C43 C -0.4597(4) 0.4186(3) 0.94844(19) 0.0437(11) Uani 1 1 d . . . . .
C36 C -0.1397(3) 0.6364(3) 0.6941(2) 0.0351(9) Uani 1 1 d . . . . .
C54 C -0.6054(4) 0.4721(3) 0.8941(2) 0.0417(10) Uani 1 1 d . . . . .
H54 H -0.673788 0.464227 0.885527 0.050 Uiso 1 1 calc R U . . .
C55 C -0.5592(5) 0.4057(3) 0.9358(2) 0.0478(12) Uani 1 1 d . . . . .
H55 H -0.594540 0.352332 0.955581 0.057 Uiso 1 1 calc R U . . .
C80 C 0.7819(4) 0.0844(3) 0.6312(2) 0.0416(10) Uani 1 1 d . . . . .
H80 H 0.840486 0.112890 0.606868 0.050 Uiso 1 1 calc R U . . .
C81 C 0.7460(3) 0.1063(3) 0.6867(2) 0.0364(9) Uani 1 1 d D . . . .
C39 C -0.1116(4) 0.7826(3) 0.7494(3) 0.0459(12) Uani 1 1 d . . . . .
C41 C -0.0712(4) 0.7048(4) 0.6662(2) 0.0470(11) Uani 1 1 d . . . . .
H41 H -0.034026 0.701529 0.627957 0.056 Uiso 1 1 calc R U . . .
C79 C 0.7309(4) 0.0207(3) 0.6123(2) 0.0399(10) Uani 1 1 d . . . . .
H79 H 0.755680 0.005294 0.574508 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1191(4) 0.4646(3) 0.5930(2) 0.0477(13) Uani 1 1 d D . . . .
C42 C -0.2394(4) 0.7212(3) 0.8396(2) 0.0430(11) Uani 1 1 d . . . . .
H42A H -0.186905 0.723712 0.865761 0.052 Uiso 1 1 calc R U . . .
H42B H -0.289132 0.780724 0.838062 0.052 Uiso 1 1 calc R U . . .
C40 C -0.0576(4) 0.7766(4) 0.6941(3) 0.0527(13) Uani 1 1 d . . . . .
H40 H -0.010626 0.822415 0.675020 0.063 Uiso 1 1 calc R U . . .
C35 C -0.4187(4) 0.4557(4) 0.6583(2) 0.0453(11) Uani 1 1 d . . . . .
H35A H -0.441666 0.446570 0.621746 0.054 Uiso 1 1 calc R U . . .
H35B H -0.423275 0.395511 0.686562 0.054 Uiso 1 1 calc R U . . .
C87 C -0.0306(9) 0.0379(7) 0.4904(5) 0.0784(14) Uani 0.5 1 d G . P F -1
C1A C -0.0302(8) -0.0524(8) 0.4780(4) 0.0784(14) Uani 0.5 1 d G . P F -1
H1A H -0.075112 -0.062323 0.451810 0.094 Uiso 0.5 1 calc R U P F -1
C89 C 0.0360(8) -0.1283(7) 0.5040(4) 0.0784(14) Uani 0.5 1 d G . P F -1
H89 H 0.036261 -0.189986 0.495541 0.094 Uiso 0.5 1 calc R U P F -1
C86 C 0.1017(8) -0.1138(7) 0.5424(4) 0.0784(14) Uani 0.5 1 d G . P F -1
H86 H 0.146946 -0.165647 0.560110 0.094 Uiso 0.5 1 calc R U P F -1
C85 C 0.1013(7) -0.0235(8) 0.5547(4) 0.0784(14) Uani 0.5 1 d G . P F -1
H85 H 0.146259 -0.013645 0.580948 0.094 Uiso 0.5 1 calc R U P F -1
C88 C 0.0352(9) 0.0523(7) 0.5288(4) 0.0784(14) Uani 0.5 1 d G . P F -1
H88 H 0.034887 0.114020 0.537218 0.094 Uiso 0.5 1 calc R U P F -1
C1B C -0.1006(13) 0.1308(13) 0.4703(6) 0.0784(14) Uani 0.5 1 d . . P F -1
H1BA H -0.088571 0.146805 0.427445 0.118 Uiso 0.5 1 d R U P F -1
H1BB H -0.176711 0.123155 0.483865 0.118 Uiso 0.5 1 d R U P F -1
H1BC H -0.080551 0.181895 0.486865 0.118 Uiso 0.5 1 d R U P F -1
I7 I 0.1603(7) 0.3560(6) 0.5218(3) 0.0464(17) Uani 0.05 1 d D . P A 2
Br7 Br 0.8373(7) 0.1714(6) 0.7010(4) 0.05229(19) Uani 0.1 1 d D . P E 2
Br8 Br 0.044(2) 0.7410(11) 0.9113(8) 0.042(4) Uani 0.1 1 d D . P C 2
I8 I -0.2343(4) 0.3552(4) 0.5553(2) 0.05373(13) Uani 0.1 1 d D . P B 2
Br9 Br -0.7742(7) 0.8004(5) 0.6672(4) 0.0465(19) Uani 0.1 1 d D . P D 2


_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
I5 C57 2.109(3) . ?
I6 C66 2.118(4) . ?
I1 C1 2.106(4) . ?
I2 C11 2.098(4) . ?
I3 C29 2.113(5) . ?
I4 C39 2.089(5) . ?
Br1 C15 1.899(4) . ?
Br2 C25 1.904(4) . ?
Br3 C43 1.897(4) . ?
Br4 C51 1.902(4) . ?
Br6 C81 1.907(5) . ?
Br5 C71 1.893(5) . ?
O1 C18 1.349(4) . ?
O1 C7 1.447(4) . ?
O2 C18 1.196(4) . ?
O9 C76 1.359(5) . ?
O9 C69 1.438(5) . ?
O4 C28 1.358(5) . ?
O4 C14 1.438(5) . ?
O11 C84 1.356(5) . ?
O11 C70 1.443(4) . ?
O12 C84 1.198(5) . ?
O6 C49 1.352(5) . ?
O6 C35 1.441(6) . ?
O3 C28 1.198(5) . ?
O10 C76 1.198(5) . ?
O5 C49 1.199(5) . ?
O7 C56 1.355(5) . ?
O7 C42 1.442(6) . ?
O8 C56 1.195(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(5) . ?
C16 C15 1.381(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.396(5) . ?
C24 C25 1.382(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.389(5) . ?
C61 C62 1.389(5) . ?
C57 C58 1.387(5) . ?
C57 C62 1.390(5) . ?
C58 C59 1.392(5) . ?
C58 C70 1.515(5) . ?
C4 C5 1.395(5) . ?
C4 C8 1.483(6) . ?
C4 C3 1.400(5) . ?
C60 C59 1.399(5) . ?
C60 C63 1.484(5) . ?
C23 C22 1.402(6) . ?
C23 C28 1.491(6) . ?
C59 H59 0.9500 . ?
C18 C17 1.501(5) . ?
C63 C64 1.392(5) . ?
C63 C68 1.391(5) . ?
C10 C11 1.392(6) . ?
C10 C9 1.382(6) . ?
C10 C14 1.519(6) . ?
C17 C19 1.401(5) . ?
C6 C5 1.380(5) . ?
C6 C1 1.399(5) . ?
C6 C7 1.509(5) . ?
C22 C19 1.497(5) . ?
C22 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(6) . ?
C26 C27 1.390(5) . ?
C5 H5 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.382(5) . ?
C65 C66 1.392(5) . ?
C65 C69 1.512(6) . ?
C15 C21 1.374(6) . ?
C84 C83 1.497(5) . ?
C66 C67 1.385(6) . ?
C66 I7 2.046(7) . ?
C62 H62 0.9500 . ?
C8 C9 1.398(6) . ?
C8 C13 1.388(6) . ?
C83 C78 1.395(6) . ?
C83 C82 1.396(6) . ?
C25 Br8 1.868(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(6) . ?
C76 C75 1.499(5) . ?
C75 C77 1.394(6) . ?
C75 C74 1.393(6) . ?
C11 C12 1.383(6) . ?
C9 H9 0.9500 . ?
C19 C20 1.394(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.367(7) . ?
C52 C53 1.390(6) . ?
C27 H27 0.9500 . ?
C77 H77 0.9500 . ?
C77 C71 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(6) . ?
C1 C2 1.385(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C48 C49 1.505(6) . ?
C48 C47 1.397(6) . ?
C48 C50 1.404(6) . ?
C74 C78 1.498(6) . ?
C74 C73 1.402(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.390(6) . ?
C68 H68 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C47 C46 1.488(6) . ?
C47 C53 1.398(6) . ?
C45 C46 1.413(6) . ?
C45 C56 1.490(6) . ?
C45 C44 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(6) . ?
C33 C32 1.403(6) . ?
C46 C54 1.393(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C78 C79 1.393(6) . ?
C82 H82 0.9500 . ?
C82 C81 1.385(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(7) . ?
C34 C29 1.394(6) . ?
C34 C35 1.506(7) . ?
C51 Br9 1.904(9) . ?
C32 C31 1.397(6) . ?
C32 C36 1.466(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.381(7) . ?
C2 H2 0.9500 . ?
C29 C30 1.463(7) . ?
C29 I8 1.825(6) . ?
C53 H53 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.375(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.293(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(6) . ?
C37 C36 1.390(7) . ?
C71 C72 1.369(7) . ?
C38 C39 1.408(7) . ?
C38 C42 1.497(7) . ?
C72 H72 0.9500 . ?
C43 C55 1.389(8) . ?
C36 C41 1.402(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(7) . ?
C55 H55 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.389(7) . ?
C80 C79 1.374(7) . ?
C81 Br7 1.704(8) . ?
C39 C40 1.378(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(8) . ?
C79 H79 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 H40 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C87 C1A 1.3900 . ?
C87 C88 1.3900 . ?
C87 C1B 1.541(17) . ?
C1A H1A 0.9500 . ?
C1A C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C88 1.3900 . ?
C88 H88 0.9500 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9799 . ?
C1B H1BC 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
C18 O1 C7 115.8(3) . . ?
C76 O9 C69 116.3(3) . . ?
C28 O4 C14 115.9(3) . . ?
C84 O11 C70 116.4(3) . . ?
C49 O6 C35 116.8(4) . . ?
C56 O7 C42 116.8(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C58 C57 I5 120.5(3) . . ?
C58 C57 C62 122.5(3) . . ?
C62 C57 I5 117.0(3) . . ?
C57 C58 C59 116.9(3) . . ?
C57 C58 C70 121.9(3) . . ?
C59 C58 C70 121.3(3) . . ?
C5 C4 C8 118.9(3) . . ?
C5 C4 C3 118.1(4) . . ?
C3 C4 C8 122.8(4) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 C63 122.7(3) . . ?
C59 C60 C63 118.4(3) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 C28 120.0(4) . . ?
C22 C23 C28 120.3(3) . . ?
C58 C59 C60 122.3(3) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
O1 C18 C17 110.8(3) . . ?
O2 C18 O1 123.8(3) . . ?
O2 C18 C17 125.4(3) . . ?
C64 C63 C60 119.2(3) . . ?
C68 C63 C60 121.8(3) . . ?
C68 C63 C64 119.0(3) . . ?
C11 C10 C14 121.0(4) . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 C14 121.3(4) . . ?
C16 C17 C18 118.4(3) . . ?
C19 C17 C16 120.1(3) . . ?
C19 C17 C18 121.5(3) . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 120.3(3) . . ?
C23 C22 C19 124.3(3) . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 C19 116.3(3) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.2(3) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C66 117.8(4) . . ?
C64 C65 C69 121.3(3) . . ?
C66 C65 C69 120.9(3) . . ?
C16 C15 Br1 116.6(3) . . ?
C21 C15 Br1 121.4(3) . . ?
C21 C15 C16 122.0(3) . . ?
O11 C84 C83 110.8(3) . . ?
O12 C84 O11 123.3(3) . . ?
O12 C84 C83 125.9(4) . . ?
C65 C66 I6 119.9(3) . . ?
C65 C66 I7 125.9(4) . . ?
C67 C66 I6 118.9(3) . . ?
C67 C66 C65 121.2(3) . . ?
C67 C66 I7 109.0(4) . . ?
C61 C62 C57 119.2(3) . . ?
C61 C62 H62 120.4 . . ?
C57 C62 H62 120.4 . . ?
C9 C8 C4 118.4(3) . . ?
C13 C8 C4 123.0(4) . . ?
C13 C8 C9 118.6(4) . . ?
C78 C83 C84 120.3(4) . . ?
C78 C83 C82 120.5(4) . . ?
C82 C83 C84 119.2(4) . . ?
C24 C25 Br2 120.1(3) . . ?
C24 C25 Br8 113.3(7) . . ?
C26 C25 Br2 118.5(3) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 Br8 124.5(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
O9 C76 C75 110.5(3) . . ?
O10 C76 O9 123.5(4) . . ?
O10 C76 C75 126.0(4) . . ?
C77 C75 C76 118.7(4) . . ?
C74 C75 C76 121.1(4) . . ?
C74 C75 C77 120.2(4) . . ?
C10 C11 I2 119.6(3) . . ?
C12 C11 I2 118.6(3) . . ?
C12 C11 C10 121.7(4) . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C17 C19 C22 121.5(3) . . ?
C20 C19 C17 118.9(3) . . ?
C20 C19 C22 119.3(3) . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.9(4) . . ?
C53 C52 H52 120.6 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C75 C77 H77 120.4 . . ?
C71 C77 C75 119.1(4) . . ?
C71 C77 H77 120.4 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13 119.7 . . ?
O4 C28 C23 110.9(3) . . ?
O3 C28 O4 123.4(4) . . ?
O3 C28 C23 125.7(4) . . ?
C6 C1 I1 120.4(3) . . ?
C2 C1 I1 118.3(3) . . ?
C2 C1 C6 121.3(4) . . ?
O1 C7 C6 112.2(3) . . ?
O1 C7 H7A 109.2 . . ?
O1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 C50 119.8(4) . . ?
C50 C48 C49 119.4(4) . . ?
C75 C74 C78 124.3(4) . . ?
C75 C74 C73 118.7(4) . . ?
C73 C74 C78 117.0(4) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(4) . . ?
C68 C67 H67 120.0 . . ?
O6 C49 C48 110.7(4) . . ?
O5 C49 O6 123.1(4) . . ?
O5 C49 C48 126.2(4) . . ?
O4 C14 C10 112.8(3) . . ?
O4 C14 H14A 109.0 . . ?
O4 C14 H14B 109.0 . . ?
C10 C14 H14A 109.0 . . ?
C10 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15 C21 H21 120.5 . . ?
C15 C21 C20 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C63 C68 H68 120.1 . . ?
C67 C68 C63 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C48 C47 C46 122.1(4) . . ?
C48 C47 C53 119.0(4) . . ?
C53 C47 C46 118.8(4) . . ?
C46 C45 C56 120.7(4) . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 C56 119.7(4) . . ?
C34 C33 H33 118.5 . . ?
C34 C33 C32 122.9(4) . . ?
C32 C33 H33 118.5 . . ?
C45 C46 C47 122.8(4) . . ?
C54 C46 C47 118.6(4) . . ?
C54 C46 C45 118.6(4) . . ?
O7 C56 C45 111.3(3) . . ?
O8 C56 O7 122.6(4) . . ?
O8 C56 C45 126.1(4) . . ?
O11 C70 C58 112.8(3) . . ?
O11 C70 H70A 109.0 . . ?
O11 C70 H70B 109.0 . . ?
C58 C70 H70A 109.0 . . ?
C58 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C83 C78 C74 124.1(3) . . ?
C79 C78 C83 117.9(4) . . ?
C79 C78 C74 118.0(4) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 C83 119.5(4) . . ?
C81 C82 H82 120.2 . . ?
C48 C50 H50 120.5 . . ?
C51 C50 C48 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C33 C34 C29 117.8(4) . . ?
C33 C34 C35 120.5(4) . . ?
C29 C34 C35 121.8(4) . . ?
C52 C51 Br4 117.9(4) . . ?
C52 C51 C50 122.2(4) . . ?
C52 C51 Br9 131.0(5) . . ?
C50 C51 Br4 119.9(4) . . ?
C50 C51 Br9 105.5(4) . . ?
C33 C32 C36 118.2(4) . . ?
C31 C32 C33 117.5(4) . . ?
C31 C32 C36 124.3(4) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 C74 121.2(4) . . ?
C72 C73 H73 119.4 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C34 C29 I3 119.8(4) . . ?
C34 C29 C30 118.7(4) . . ?
C34 C29 I8 134.0(4) . . ?
C30 C29 I3 121.5(3) . . ?
C30 C29 I8 107.3(4) . . ?
C52 C53 C47 121.0(4) . . ?
C52 C53 H53 119.5 . . ?
C47 C53 H53 119.5 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
O9 C69 C65 112.3(3) . . ?
O9 C69 H69A 109.1 . . ?
O9 C69 H69B 109.1 . . ?
C65 C69 H69A 109.1 . . ?
C65 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C32 C31 H31 118.9 . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 H31 118.9 . . ?
C38 C37 H37 118.3 . . ?
C38 C37 C36 123.5(4) . . ?
C36 C37 H37 118.3 . . ?
C77 C71 Br5 119.0(4) . . ?
C72 C71 Br5 119.1(3) . . ?
C72 C71 C77 121.9(4) . . ?
C37 C38 C39 116.5(5) . . ?
C37 C38 C42 121.8(4) . . ?
C39 C38 C42 121.7(4) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 C73 118.9(4) . . ?
C71 C72 H72 120.5 . . ?
C44 C43 Br3 118.8(4) . . ?
C44 C43 C55 121.6(4) . . ?
C55 C43 Br3 119.6(4) . . ?
C37 C36 C32 120.6(4) . . ?
C37 C36 C41 117.9(4) . . ?
C41 C36 C32 121.3(4) . . ?
C46 C54 H54 119.2 . . ?
C55 C54 C46 121.7(5) . . ?
C55 C54 H54 119.2 . . ?
C43 C55 H55 120.7 . . ?
C54 C55 C43 118.6(5) . . ?
C54 C55 H55 120.7 . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C79 C80 C81 118.7(4) . . ?
C82 C81 Br6 119.0(4) . . ?
C82 C81 C80 120.8(4) . . ?
C82 C81 Br7 131.0(5) . . ?
C80 C81 Br6 120.1(3) . . ?
C80 C81 Br7 106.9(4) . . ?
C38 C39 I4 120.3(4) . . ?
C40 C39 I4 118.4(4) . . ?
C40 C39 C38 121.4(4) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C78 C79 H79 118.8 . . ?
C80 C79 C78 122.4(4) . . ?
C80 C79 H79 118.8 . . ?
C31 C30 C29 120.9(4) . . ?
O7 C42 C38 112.6(4) . . ?
O7 C42 H42A 109.1 . . ?
O7 C42 H42B 109.1 . . ?
C38 C42 H42A 109.1 . . ?
C38 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
O6 C35 C34 112.0(4) . . ?
O6 C35 H35A 109.2 . . ?
O6 C35 H35B 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C1A C87 C88 120.0 . . ?
C1A C87 C1B 129.6(8) . . ?
C88 C87 C1B 110.3(8) . . ?
C87 C1A H1A 120.0 . . ?
C89 C1A C87 120.0 . . ?
C89 C1A H1A 120.0 . . ?
C1A C89 H89 120.0 . . ?
C1A C89 C86 120.0 . . ?
C86 C89 H89 120.0 . . ?
C89 C86 H86 120.0 . . ?
C89 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C88 C85 C86 120.0 . . ?
C88 C85 H85 120.0 . . ?
C87 C88 H88 120.0 . . ?
C85 C88 C87 120.0 . . ?
C85 C88 H88 120.0 . . ?
C87 C1B H1BA 109.7 . . ?
C87 C1B H1BB 109.7 . . ?
C87 C1B H1BC 109.0 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
I5 C57 C58 C59 -176.8(3) . . . . ?
I5 C57 C58 C70 3.4(5) . . . . ?
I5 C57 C62 C61 176.9(3) . . . . ?
I6 C66 C67 C68 178.5(3) . . . . ?
I1 C1 C2 C3 -174.5(3) . . . . ?
I2 C11 C12 C13 176.0(3) . . . . ?
I3 C29 C30 C31 179.2(3) . . . . ?
I4 C39 C40 C41 -178.3(4) . . . . ?
Br1 C15 C21 C20 179.0(3) . . . . ?
Br3 C43 C55 C54 -175.4(4) . . . . ?
Br5 C71 C72 C73 -179.9(3) . . . . ?
O1 C18 C17 C16 -0.4(5) . . . . ?
O1 C18 C17 C19 -179.2(3) . . . . ?
O2 C18 C17 C16 177.3(4) . . . . ?
O2 C18 C17 C19 -1.6(6) . . . . ?
O9 C76 C75 C77 10.9(5) . . . . ?
O9 C76 C75 C74 -169.7(3) . . . . ?
O11 C84 C83 C78 -175.4(3) . . . . ?
O11 C84 C83 C82 3.9(5) . . . . ?
O12 C84 C83 C78 2.6(6) . . . . ?
O12 C84 C83 C82 -178.1(4) . . . . ?
O10 C76 C75 C77 -170.3(4) . . . . ?
O10 C76 C75 C74 9.2(6) . . . . ?
C16 C17 C19 C22 173.8(3) . . . . ?
C16 C17 C19 C20 -0.4(5) . . . . ?
C16 C15 C21 C20 -0.8(6) . . . . ?
C24 C23 C22 C19 -175.1(3) . . . . ?
C24 C23 C22 C27 2.0(5) . . . . ?
C24 C23 C28 O4 14.5(5) . . . . ?
C24 C23 C28 O3 -166.5(4) . . . . ?
C61 C60 C59 C58 0.4(6) . . . . ?
C61 C60 C63 C64 -141.2(4) . . . . ?
C61 C60 C63 C68 39.7(6) . . . . ?
C57 C58 C59 C60 -1.1(5) . . . . ?
C57 C58 C70 O11 -165.1(3) . . . . ?
C58 C57 C62 C61 -1.7(6) . . . . ?
C4 C8 C9 C10 179.5(3) . . . . ?
C4 C8 C13 C12 179.8(4) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C60 C61 C62 C57 1.0(6) . . . . ?
C60 C63 C64 C65 -177.7(3) . . . . ?
C60 C63 C68 C67 179.5(4) . . . . ?
C23 C24 C25 Br2 176.2(3) . . . . ?
C23 C24 C25 C26 -2.2(6) . . . . ?
C23 C24 C25 Br8 -172.4(8) . . . . ?
C23 C22 C19 C17 95.5(5) . . . . ?
C23 C22 C19 C20 -90.3(5) . . . . ?
C23 C22 C27 C26 -1.5(5) . . . . ?
C59 C58 C70 O11 15.2(5) . . . . ?
C59 C60 C63 C64 37.5(5) . . . . ?
C59 C60 C63 C68 -141.6(4) . . . . ?
C18 O1 C7 C6 -77.8(4) . . . . ?
C18 C17 C19 C22 -7.3(5) . . . . ?
C18 C17 C19 C20 178.4(3) . . . . ?
C63 C60 C59 C58 -178.4(3) . . . . ?
C63 C64 C65 C66 -3.3(6) . . . . ?
C63 C64 C65 C69 174.3(4) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C17 C16 C15 Br1 -179.7(3) . . . . ?
C17 C16 C15 C21 0.1(6) . . . . ?
C17 C19 C20 C21 -0.2(6) . . . . ?
C6 C1 C2 C3 2.7(6) . . . . ?
C22 C23 C28 O4 -163.2(3) . . . . ?
C22 C23 C28 O3 15.8(6) . . . . ?
C22 C19 C20 C21 -174.6(4) . . . . ?
C5 C4 C8 C9 44.2(5) . . . . ?
C5 C4 C8 C13 -136.0(4) . . . . ?
C5 C4 C3 C2 -2.7(6) . . . . ?
C5 C6 C1 I1 175.8(3) . . . . ?
C5 C6 C1 C2 -1.3(6) . . . . ?
C5 C6 C7 O1 9.6(5) . . . . ?
C64 C63 C68 C67 0.4(6) . . . . ?
C64 C65 C66 I6 -176.9(3) . . . . ?
C64 C65 C66 C67 3.5(6) . . . . ?
C64 C65 C66 I7 158.8(5) . . . . ?
C64 C65 C69 O9 13.5(6) . . . . ?
C65 C66 C67 C68 -1.8(7) . . . . ?
C15 C16 C17 C18 -178.4(3) . . . . ?
C15 C16 C17 C19 0.5(5) . . . . ?
C15 C21 C20 C19 0.8(6) . . . . ?
C84 O11 C70 C58 -83.6(4) . . . . ?
C84 C83 C78 C74 -0.2(6) . . . . ?
C84 C83 C78 C79 -178.2(4) . . . . ?
C84 C83 C82 C81 -179.1(4) . . . . ?
C66 C65 C69 O9 -168.9(4) . . . . ?
C66 C67 C68 C63 -0.2(6) . . . . ?
C62 C61 C60 C59 -0.3(6) . . . . ?
C62 C61 C60 C63 178.4(4) . . . . ?
C62 C57 C58 C59 1.7(5) . . . . ?
C62 C57 C58 C70 -178.0(4) . . . . ?
C8 C4 C5 C6 -171.4(3) . . . . ?
C8 C4 C3 C2 172.7(4) . . . . ?
C8 C13 C12 C11 1.6(6) . . . . ?
C83 C78 C79 C80 -2.8(6) . . . . ?
C83 C82 C81 Br6 175.7(3) . . . . ?
C83 C82 C81 C80 -2.7(6) . . . . ?
C83 C82 C81 Br7 -167.9(5) . . . . ?
C25 C24 C23 C22 -0.2(5) . . . . ?
C25 C24 C23 C28 -177.9(3) . . . . ?
C25 C26 C27 C22 -0.7(6) . . . . ?
C3 C4 C5 C6 4.1(6) . . . . ?
C3 C4 C8 C9 -131.1(4) . . . . ?
C3 C4 C8 C13 48.7(6) . . . . ?
C76 O9 C69 C65 -87.8(4) . . . . ?
C76 C75 C77 C71 179.9(4) . . . . ?
C76 C75 C74 C78 -1.4(6) . . . . ?
C76 C75 C74 C73 -178.6(4) . . . . ?
C75 C77 C71 Br5 179.8(3) . . . . ?
C75 C77 C71 C72 -1.7(6) . . . . ?
C75 C74 C78 C83 90.2(5) . . . . ?
C75 C74 C78 C79 -91.7(5) . . . . ?
C75 C74 C73 C72 -0.9(6) . . . . ?
C11 C10 C9 C8 -0.2(6) . . . . ?
C11 C10 C14 O4 -174.4(3) . . . . ?
C9 C10 C11 I2 -176.7(3) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
C9 C10 C14 O4 5.5(5) . . . . ?
C9 C8 C13 C12 -0.4(6) . . . . ?
C19 C22 C27 C26 175.7(3) . . . . ?
C27 C22 C19 C17 -81.6(4) . . . . ?
C27 C22 C19 C20 92.6(4) . . . . ?
C27 C26 C25 Br2 -175.8(3) . . . . ?
C27 C26 C25 C24 2.6(6) . . . . ?
C27 C26 C25 Br8 171.7(8) . . . . ?
C77 C75 C74 C78 178.0(4) . . . . ?
C77 C75 C74 C73 0.9(6) . . . . ?
C77 C71 C72 C73 1.6(7) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
C28 O4 C14 C10 -87.1(4) . . . . ?
C28 C23 C22 C19 2.6(5) . . . . ?
C28 C23 C22 C27 179.6(3) . . . . ?
C1 C6 C5 C4 -2.2(5) . . . . ?
C1 C6 C7 O1 -173.4(3) . . . . ?
C7 O1 C18 O2 2.6(5) . . . . ?
C7 O1 C18 C17 -179.8(3) . . . . ?
C7 C6 C5 C4 174.9(3) . . . . ?
C7 C6 C1 I1 -1.3(5) . . . . ?
C7 C6 C1 C2 -178.4(4) . . . . ?
C48 C47 C46 C45 90.4(5) . . . . ?
C48 C47 C46 C54 -90.8(5) . . . . ?
C48 C47 C53 C52 -2.4(6) . . . . ?
C48 C50 C51 Br4 177.4(3) . . . . ?
C48 C50 C51 C52 -1.0(6) . . . . ?
C48 C50 C51 Br9 -169.2(4) . . . . ?
C74 C75 C77 C71 0.4(6) . . . . ?
C74 C78 C79 C80 179.0(4) . . . . ?
C74 C73 C72 C71 -0.3(6) . . . . ?
C49 O6 C35 C34 -90.4(5) . . . . ?
C49 C48 C47 C46 0.4(6) . . . . ?
C49 C48 C47 C53 -178.4(4) . . . . ?
C49 C48 C50 C51 -180.0(4) . . . . ?
C14 O4 C28 O3 0.7(5) . . . . ?
C14 O4 C28 C23 179.8(3) . . . . ?
C14 C10 C11 I2 3.2(5) . . . . ?
C14 C10 C11 C12 -178.7(4) . . . . ?
C14 C10 C9 C8 179.9(4) . . . . ?
C68 C63 C64 C65 1.4(6) . . . . ?
C47 C48 C49 O6 -173.7(3) . . . . ?
C47 C48 C49 O5 5.1(6) . . . . ?
C47 C48 C50 C51 -1.1(6) . . . . ?
C47 C46 C54 C55 176.8(4) . . . . ?
C45 C46 C54 C55 -4.3(7) . . . . ?
C45 C44 C43 Br3 176.0(3) . . . . ?
C45 C44 C43 C55 -1.9(7) . . . . ?
C33 C34 C29 I3 -178.7(3) . . . . ?
C33 C34 C29 C30 0.1(6) . . . . ?
C33 C34 C29 I8 -179.1(4) . . . . ?
C33 C34 C35 O6 23.2(6) . . . . ?
C33 C32 C31 C30 0.5(6) . . . . ?
C33 C32 C36 C37 32.9(6) . . . . ?
C33 C32 C36 C41 -141.0(4) . . . . ?
C46 C47 C53 C52 178.8(4) . . . . ?
C46 C45 C56 O7 -166.2(4) . . . . ?
C46 C45 C56 O8 13.7(7) . . . . ?
C46 C45 C44 C43 -1.9(6) . . . . ?
C46 C54 C55 C43 0.7(7) . . . . ?
C56 O7 C42 C38 -89.7(5) . . . . ?
C56 C45 C46 C47 3.4(6) . . . . ?
C56 C45 C46 C54 -175.4(4) . . . . ?
C56 C45 C44 C43 178.4(4) . . . . ?
C70 O11 C84 O12 4.2(5) . . . . ?
C70 O11 C84 C83 -177.7(3) . . . . ?
C70 C58 C59 C60 178.7(3) . . . . ?
C78 C83 C82 C81 0.2(6) . . . . ?
C78 C74 C73 C72 -178.3(4) . . . . ?
C82 C83 C78 C74 -179.5(4) . . . . ?
C82 C83 C78 C79 2.5(6) . . . . ?
C50 C48 C49 O6 5.2(5) . . . . ?
C50 C48 C49 O5 -176.1(4) . . . . ?
C50 C48 C47 C46 -178.5(4) . . . . ?
C50 C48 C47 C53 2.7(6) . . . . ?
C34 C33 C32 C31 0.0(6) . . . . ?
C34 C33 C32 C36 177.1(4) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
C51 C52 C53 C47 0.4(6) . . . . ?
C32 C33 C34 C29 -0.3(6) . . . . ?
C32 C33 C34 C35 -179.1(4) . . . . ?
C32 C31 C30 C29 -0.7(7) . . . . ?
C32 C36 C41 C40 173.2(4) . . . . ?
C73 C74 C78 C83 -92.6(5) . . . . ?
C73 C74 C78 C79 85.5(5) . . . . ?
C29 C34 C35 O6 -155.5(4) . . . . ?
C53 C52 C51 Br4 -177.0(3) . . . . ?
C53 C52 C51 C50 1.4(7) . . . . ?
C53 C52 C51 Br9 166.1(5) . . . . ?
C53 C47 C46 C45 -90.8(5) . . . . ?
C53 C47 C46 C54 88.0(5) . . . . ?
C44 C45 C46 C47 -176.3(4) . . . . ?
C44 C45 C46 C54 4.9(6) . . . . ?
C44 C45 C56 O7 13.5(6) . . . . ?
C44 C45 C56 O8 -166.6(5) . . . . ?
C44 C43 C55 C54 2.5(7) . . . . ?
C69 O9 C76 O10 3.5(5) . . . . ?
C69 O9 C76 C75 -177.6(3) . . . . ?
C69 C65 C66 I6 5.5(5) . . . . ?
C69 C65 C66 C67 -174.1(4) . . . . ?
C69 C65 C66 I7 -18.8(7) . . . . ?
C31 C32 C36 C37 -150.3(4) . . . . ?
C31 C32 C36 C41 35.8(6) . . . . ?
C37 C38 C39 I4 179.1(3) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C37 C38 C42 O7 3.9(6) . . . . ?
C37 C36 C41 C40 -0.8(7) . . . . ?
C38 C37 C36 C32 -172.4(4) . . . . ?
C38 C37 C36 C41 1.7(6) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?
C36 C32 C31 C30 -176.4(4) . . . . ?
C36 C37 C38 C39 -1.2(6) . . . . ?
C36 C37 C38 C42 178.6(4) . . . . ?
C36 C41 C40 C39 -0.5(8) . . . . ?
C81 C80 C79 C78 0.4(7) . . . . ?
C39 C38 C42 O7 -176.2(4) . . . . ?
C79 C80 C81 Br6 -176.0(4) . . . . ?
C79 C80 C81 C82 2.3(7) . . . . ?
C79 C80 C81 Br7 170.8(5) . . . . ?
C42 O7 C56 O8 0.4(7) . . . . ?
C42 O7 C56 C45 -179.7(4) . . . . ?
C42 C38 C39 I4 -0.8(6) . . . . ?
C42 C38 C39 C40 180.0(4) . . . . ?
C35 O6 C49 O5 1.8(6) . . . . ?
C35 O6 C49 C48 -179.4(3) . . . . ?
C35 C34 C29 I3 0.1(6) . . . . ?
C35 C34 C29 C30 178.9(4) . . . . ?
C35 C34 C29 I8 -0.3(7) . . . . ?
C87 C1A C89 C86 0.0 . . . . ?
C1A C87 C88 C85 0.0 . . . . ?
C1A C89 C86 C85 0.0 . . . . ?
C89 C86 C85 C88 0.0 . . . . ?
C86 C85 C88 C87 0.0 . . . . ?
C88 C87 C1A C89 0.0 . . . . ?
C1B C87 C1A C89 -176.0(14) . . . . ?
C1B C87 C88 C85 176.8(11) . . . . ?
I7 C66 C67 C68 -160.9(5) . . . . ?
I8 C29 C30 C31 179.8(4) . . . . ?


_olex2_date_sample_data_collection 2023-04-25
_olex2_date_sample_submission    2023-04-17
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id KRO416_150K
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 97.7
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 111.5
_STOE_evaluation_LANA_max_2theta_desired 111.5
_STOE_evaluation_LANA_mean_redundancy 4.3
_STOE_evaluation_LANA_number_refls_after_OR 68055
_STOE_evaluation_LANA_number_refls_outliers 16404
_STOE_evaluation_LANA_number_refls_total 84459
_STOE_evaluation_LANA_number_refls_unique 15880
_STOE_evaluation_LANA_number_refls_written 68055
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          10.4   22.4   34.4   46.4   58.4   70.4   82.4   94.4  106.4
#----------------------------------------------------------------------------
<Resolution>    6.30   3.31   2.23   1.65   1.37   1.16   1.02   0.91   0.85
N(total)         365   1321   2865   8305  15758  14936  16028  15658   9223
<Redundancy>     3.3    2.8    2.8    4.8    6.4    4.9    4.5    4.0    2.8
Complet. [%%]   100.0   99.7   99.9   99.9  100.0   99.9   99.8   99.2   89.5
<I/sigma>      174.0  196.2  114.1   66.8   44.5   29.6   18.5   14.4   12.2
R(int)         0.035  0.016  0.018  0.017  0.020  0.021  0.025  0.029  0.032
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     KRO416_150K_recollect
_STOE_measurement_max_exposure_per_frame '1.0 s'
_STOE_measurement_mean_exposure_per_frame '0.9 s'
_STOE_measurement_min_exposure_per_frame '0.5 s'
_STOE_measurement_total_exposure_time '102 min'
_STOE_measurement_total_frame_number 6951
_STOE_measurement_total_run_number 38
_STOE_measurement_tube_power     '250 W'
####################################################################### 
# 
# 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_kro477_150k
_audit_block_doi                 10.5517/ccdc.csd.cc2kvfjd
_database_code_depnum_ccdc_archive 'CCDC 2378894'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
camiel.kroonen@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            KRO477
_chemical_name_systematic        rac-CBr2BY2
_chemical_formula_moiety         'C66 H52 B2 Br2 F4 N4 O4, 1.2[C7H16]'
_chemical_formula_sum            'C74.40 H71.20 B2 Br2 F4 N4 O4'
_chemical_formula_weight         1342.79
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.8303(3)
_cell_length_b                   16.4157(3)
_cell_length_c                   28.8295(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.133(2)
_cell_angle_gamma                90
_cell_volume                     6374.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63928
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2774
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 -6 0.1008
-13 23 30 0.1523
4 -11 15 0.1066
-15 1 -15 0.1074
1 15 12 0.0979
1 -1 -30 0.0602
27 2 30 0.0865
-11 -15 30 0.0688

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54522
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.023
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
 3356 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4586
_reflns_number_total             5955
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+10.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C17(H17), C16(H16), C5(H5), C22(H22), C6(H6), C13(H13),
 C12(H12), C33(H33), C32(H32), C28(H28)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_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
Br1 Br 0.59831(3) 0.15866(2) 0.63206(2) 0.06692(14) Uani 1 1 d . . . . .
F1 F 0.84927(12) 0.58884(10) 0.20542(6) 0.0529(4) Uani 1 1 d . . . . .
F2 F 0.71514(14) 0.54802(11) 0.14934(6) 0.0606(5) Uani 1 1 d . . . . .
O1 O 0.45434(13) 0.33422(11) 0.48061(6) 0.0415(4) Uani 1 1 d . . . . .
O2 O 0.30091(14) 0.29672(12) 0.44237(6) 0.0438(4) Uani 1 1 d . . . . .
N1 N 0.68712(16) 0.62734(13) 0.21526(7) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.74470(17) 0.48496(14) 0.22688(8) 0.0447(5) Uani 1 1 d . . . . .
C4 C 0.29822(19) 0.17961(15) 0.51820(9) 0.0375(6) Uani 1 1 d . . . . .
C7 C 0.37147(19) 0.28782(15) 0.47491(9) 0.0366(5) Uani 1 1 d . . . . .
C10 C 0.3377(2) 0.47560(16) 0.47931(8) 0.0387(6) Uani 1 1 d . . . . .
H10 H 0.332576 0.430505 0.499269 0.046 Uiso 1 1 calc R U . . .
C9 C 0.39875(19) 0.46892(16) 0.44738(8) 0.0392(6) Uani 1 1 d . . . . .
C3 C 0.38001(19) 0.22743(15) 0.51451(8) 0.0353(5) Uani 1 1 d . . . . .
C20 C 0.63670(19) 0.61786(16) 0.25217(9) 0.0383(6) Uani 1 1 d . . . . .
C14 C 0.4077(2) 0.53575(17) 0.41843(9) 0.0432(6) Uani 1 1 d . . . . .
C11 C 0.2838(2) 0.54550(17) 0.48324(9) 0.0422(6) Uani 1 1 d . . . . .
C23 C 0.6705(2) 0.70369(17) 0.19829(9) 0.0440(6) Uani 1 1 d . . . . .
C2 C 0.4690(2) 0.22086(16) 0.54849(9) 0.0409(6) Uani 1 1 d . . . . .
H2 H 0.524905 0.252579 0.545759 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4708(2) 0.53226(18) 0.38268(9) 0.0449(6) Uani 1 1 d . . . . .
C17 C 0.4916(2) 0.49667(17) 0.30409(9) 0.0434(6) Uani 1 1 d . . . . .
H17 H 0.466609 0.471786 0.274006 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5882(2) 0.69265(18) 0.25704(10) 0.0443(6) Uani 1 1 d . . . . .
C19 C 0.63951(19) 0.54260(16) 0.27523(9) 0.0399(6) Uani 1 1 d . . . . .
C18 C 0.5841(2) 0.53468(17) 0.31360(9) 0.0434(6) Uani 1 1 d . . . . .
C16 C 0.4359(2) 0.49515(17) 0.33871(9) 0.0451(6) Uani 1 1 d . . . . .
H16 H 0.373294 0.468456 0.332198 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4559(2) 0.39265(17) 0.44327(9) 0.0441(6) Uani 1 1 d . . . . .
H8A H 0.427889 0.366872 0.412073 0.053 Uiso 1 1 calc R U . . .
H8B H 0.525738 0.407340 0.444087 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6915(2) 0.47665(17) 0.26268(10) 0.0443(6) Uani 1 1 d . . . . .
C5 C 0.3083(2) 0.12669(17) 0.55711(10) 0.0442(6) Uani 1 1 d . . . . .
H5 H 0.253410 0.093927 0.560144 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6104(2) 0.74454(18) 0.22346(10) 0.0468(6) Uani 1 1 d . . . . .
H22 H 0.588355 0.799296 0.218270 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4752(2) 0.16767(18) 0.58629(9) 0.0470(7) Uani 1 1 d . . . . .
C6 C 0.3958(2) 0.12112(18) 0.59102(10) 0.0486(7) Uani 1 1 d . . . . .
H6 H 0.401148 0.085416 0.617417 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3555(2) 0.60643(19) 0.42320(10) 0.0523(7) Uani 1 1 d . . . . .
H13 H 0.362212 0.652310 0.404080 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2941(2) 0.61218(18) 0.45493(10) 0.0508(7) Uani 1 1 d . . . . .
H12 H 0.259259 0.661302 0.457337 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7075(2) 0.39597(18) 0.28121(12) 0.0546(8) Uani 1 1 d . . . . .
C33 C 0.5639(2) 0.5687(2) 0.39213(10) 0.0557(8) Uani 1 1 d . . . . .
H33 H 0.588989 0.593644 0.422196 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7105(2) 0.7346(2) 0.15786(10) 0.0570(8) Uani 1 1 d . . . . .
H24A H 0.781213 0.721085 0.163267 0.086 Uiso 1 1 calc R U . . .
H24B H 0.702108 0.793813 0.155494 0.086 Uiso 1 1 calc R U . . .
H24C H 0.674508 0.709141 0.128182 0.086 Uiso 1 1 calc R U . . .
C29 C 0.7918(2) 0.41384(19) 0.22360(13) 0.0582(8) Uani 1 1 d . . . . .
C32 C 0.6206(2) 0.5691(2) 0.35825(10) 0.0565(8) Uani 1 1 d . . . . .
H32 H 0.684786 0.592972 0.365534 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7699(3) 0.35952(19) 0.25663(14) 0.0661(10) Uani 1 1 d . . . . .
H28 H 0.794361 0.305374 0.261489 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5240(2) 0.7156(2) 0.29030(11) 0.0580(8) Uani 1 1 d . . . . .
H25A H 0.473525 0.673379 0.289632 0.087 Uiso 1 1 calc R U . . .
H25B H 0.491310 0.767734 0.280353 0.087 Uiso 1 1 calc R U . . .
H25C H 0.564927 0.720621 0.322712 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8569(3) 0.4020(2) 0.18855(14) 0.0731(10) Uani 1 1 d . . . . .
H30A H 0.818243 0.412732 0.156210 0.110 Uiso 1 1 calc R U . . .
H30B H 0.881541 0.345790 0.190568 0.110 Uiso 1 1 calc R U . . .
H30C H 0.913280 0.439662 0.196148 0.110 Uiso 1 1 calc R U . . .
B1 B 0.7508(2) 0.5625(2) 0.19767(11) 0.0452(7) Uani 1 1 d . . . . .
C31 C 0.6672(3) 0.3567(2) 0.31950(14) 0.0737(11) Uani 1 1 d . . . . .
H31A H 0.674947 0.393847 0.346718 0.111 Uiso 1 1 calc R U . . .
H31B H 0.703609 0.306168 0.329604 0.111 Uiso 1 1 calc R U . . .
H31C H 0.596685 0.344388 0.307342 0.111 Uiso 1 1 calc R U . . .


_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
Br1 C1 1.908(3) . ?
F1 B1 1.398(4) . ?
F2 B1 1.389(3) . ?
O1 C7 1.355(3) . ?
O1 C8 1.446(3) . ?
O2 C7 1.199(3) . ?
N1 C20 1.407(3) . ?
N1 C23 1.346(3) . ?
N1 B1 1.538(4) . ?
N2 C26 1.403(4) . ?
N2 C29 1.351(4) . ?
N2 B1 1.540(4) . ?
C4 C4 1.498(5) 2_556 ?
C4 C3 1.401(4) . ?
C4 C5 1.400(4) . ?
C7 C3 1.496(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C10 C11 1.387(4) . ?
C9 C14 1.401(4) . ?
C9 C8 1.500(4) . ?
C3 C2 1.392(4) . ?
C20 C21 1.421(4) . ?
C20 C19 1.399(4) . ?
C14 C15 1.495(4) . ?
C14 C13 1.389(4) . ?
C11 C11 1.489(5) 2_556 ?
C11 C12 1.392(4) . ?
C23 C22 1.393(4) . ?
C23 C24 1.488(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(4) . ?
C15 C16 1.390(4) . ?
C15 C33 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C16 1.393(4) . ?
C21 C22 1.376(4) . ?
C21 C25 1.496(4) . ?
C19 C18 1.487(4) . ?
C19 C26 1.392(4) . ?
C18 C32 1.391(4) . ?
C16 H16 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 C27 1.426(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(4) . ?
C22 H22 0.9500 . ?
C1 C6 1.370(4) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C27 C28 1.373(5) . ?
C27 C31 1.491(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 C28 1.388(5) . ?
C29 C30 1.511(5) . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C7 O1 C8 116.0(2) . . ?
C20 N1 B1 126.3(2) . . ?
C23 N1 C20 107.8(2) . . ?
C23 N1 B1 125.9(2) . . ?
C26 N2 B1 125.8(2) . . ?
C29 N2 C26 108.0(2) . . ?
C29 N2 B1 126.1(3) . . ?
C3 C4 C4 123.5(2) . 2_556 ?
C5 C4 C4 118.1(2) . 2_556 ?
C5 C4 C3 118.3(2) . . ?
O1 C7 C3 111.2(2) . . ?
O2 C7 O1 122.8(2) . . ?
O2 C7 C3 125.9(2) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C11 C10 C9 122.6(2) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 122.0(2) . . ?
C14 C9 C8 119.1(2) . . ?
C4 C3 C7 120.3(2) . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C7 119.5(2) . . ?
N1 C20 C21 107.8(2) . . ?
C19 C20 N1 119.5(2) . . ?
C19 C20 C21 132.7(2) . . ?
C9 C14 C15 121.7(3) . . ?
C13 C14 C9 118.5(3) . . ?
C13 C14 C15 119.8(2) . . ?
C10 C11 C11 118.76(17) . 2_556 ?
C10 C11 C12 118.3(3) . . ?
C12 C11 C11 122.9(2) . 2_556 ?
N1 C23 C22 109.4(2) . . ?
N1 C23 C24 122.6(3) . . ?
C22 C23 C24 128.0(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 120.3 . . ?
C16 C15 C14 120.6(2) . . ?
C33 C15 C14 120.5(2) . . ?
C33 C15 C16 118.8(3) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C20 C21 C25 130.0(3) . . ?
C22 C21 C20 106.2(2) . . ?
C22 C21 C25 123.7(3) . . ?
C20 C19 C18 117.8(2) . . ?
C26 C19 C20 121.5(2) . . ?
C26 C19 C18 120.6(2) . . ?
C17 C18 C19 119.9(2) . . ?
C32 C18 C17 119.2(2) . . ?
C32 C18 C19 120.9(2) . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
O1 C8 C9 113.4(2) . . ?
O1 C8 H8A 108.9 . . ?
O1 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N2 C26 C27 107.7(3) . . ?
C19 C26 N2 120.2(2) . . ?
C19 C26 C27 132.0(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C23 C22 H22 125.6 . . ?
C21 C22 C23 108.9(3) . . ?
C21 C22 H22 125.6 . . ?
C2 C1 Br1 118.7(2) . . ?
C6 C1 Br1 119.8(2) . . ?
C6 C1 C2 121.5(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 H6 120.4 . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C26 C27 C31 128.8(3) . . ?
C28 C27 C26 105.9(3) . . ?
C28 C27 C31 125.3(3) . . ?
C15 C33 H33 119.6 . . ?
C32 C33 C15 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C29 C28 108.8(3) . . ?
N2 C29 C30 121.9(3) . . ?
C28 C29 C30 129.2(3) . . ?
C18 C32 H32 119.8 . . ?
C33 C32 C18 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C27 C28 C29 109.6(3) . . ?
C27 C28 H28 125.2 . . ?
C29 C28 H28 125.2 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 N1 110.1(2) . . ?
F1 B1 N2 109.9(2) . . ?
F2 B1 F1 108.9(2) . . ?
F2 B1 N1 110.5(2) . . ?
F2 B1 N2 110.8(2) . . ?
N1 B1 N2 106.6(2) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Br1 C1 C6 C5 -178.4(2) . . . . ?
O1 C7 C3 C4 173.0(2) . . . . ?
O1 C7 C3 C2 -5.1(3) . . . . ?
O2 C7 C3 C4 -5.6(4) . . . . ?
O2 C7 C3 C2 176.3(2) . . . . ?
N1 C20 C21 C22 0.0(3) . . . . ?
N1 C20 C21 C25 179.3(3) . . . . ?
N1 C20 C19 C18 -179.2(2) . . . . ?
N1 C20 C19 C26 0.3(4) . . . . ?
N1 C23 C22 C21 -0.2(3) . . . . ?
N2 C26 C27 C28 0.8(3) . . . . ?
N2 C26 C27 C31 -179.7(3) . . . . ?
N2 C29 C28 C27 0.4(4) . . . . ?
C4 C4 C3 C7 5.4(3) 2_556 . . . ?
C4 C4 C3 C2 -176.5(2) 2_556 . . . ?
C4 C4 C5 C6 177.6(2) 2_556 . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C7 O1 C8 C9 80.1(3) . . . . ?
C7 C3 C2 C1 177.0(2) . . . . ?
C10 C9 C14 C15 -178.9(2) . . . . ?
C10 C9 C14 C13 0.5(4) . . . . ?
C10 C9 C8 O1 -10.0(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C9 C10 C11 C11 176.9(3) . . . 2_556 ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C9 C14 C15 C16 80.0(4) . . . . ?
C9 C14 C15 C33 -102.4(3) . . . . ?
C9 C14 C13 C12 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C2 C1 Br1 179.29(19) . . . . ?
C3 C2 C1 C6 0.1(4) . . . . ?
C20 N1 C23 C22 0.2(3) . . . . ?
C20 N1 C23 C24 -178.3(3) . . . . ?
C20 N1 B1 F1 -116.9(3) . . . . ?
C20 N1 B1 F2 122.7(3) . . . . ?
C20 N1 B1 N2 2.3(4) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C20 C19 C18 C17 100.8(3) . . . . ?
C20 C19 C18 C32 -75.3(4) . . . . ?
C20 C19 C26 N2 1.4(4) . . . . ?
C20 C19 C26 C27 178.2(3) . . . . ?
C14 C9 C8 O1 169.5(2) . . . . ?
C14 C15 C16 C17 175.6(3) . . . . ?
C14 C15 C33 C32 -176.8(3) . . . . ?
C14 C13 C12 C11 0.1(4) . . . . ?
C11 C10 C9 C14 1.0(4) . . . . ?
C11 C10 C9 C8 -179.5(2) . . . . ?
C11 C11 C12 C13 -177.4(3) 2_556 . . . ?
C23 N1 C20 C21 -0.1(3) . . . . ?
C23 N1 C20 C19 178.2(2) . . . . ?
C23 N1 B1 F1 62.4(3) . . . . ?
C23 N1 B1 F2 -57.9(4) . . . . ?
C23 N1 B1 N2 -178.4(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C15 C14 C13 C12 178.3(3) . . . . ?
C15 C33 C32 C18 1.6(5) . . . . ?
C17 C18 C32 C33 -2.8(5) . . . . ?
C21 C20 C19 C18 -1.3(4) . . . . ?
C21 C20 C19 C26 178.1(3) . . . . ?
C19 C20 C21 C22 -178.0(3) . . . . ?
C19 C20 C21 C25 1.3(5) . . . . ?
C19 C18 C32 C33 173.3(3) . . . . ?
C19 C26 C27 C28 -176.3(3) . . . . ?
C19 C26 C27 C31 3.2(5) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C18 C19 C26 N2 -179.1(2) . . . . ?
C18 C19 C26 C27 -2.4(5) . . . . ?
C16 C15 C33 C32 0.8(5) . . . . ?
C16 C17 C18 C19 -174.6(3) . . . . ?
C16 C17 C18 C32 1.5(4) . . . . ?
C8 O1 C7 O2 -3.7(3) . . . . ?
C8 O1 C7 C3 177.6(2) . . . . ?
C8 C9 C14 C15 1.6(4) . . . . ?
C8 C9 C14 C13 -179.0(3) . . . . ?
C26 N2 C29 C28 0.1(3) . . . . ?
C26 N2 C29 C30 -179.5(3) . . . . ?
C26 N2 B1 F1 118.8(3) . . . . ?
C26 N2 B1 F2 -120.7(3) . . . . ?
C26 N2 B1 N1 -0.4(4) . . . . ?
C26 C19 C18 C17 -78.6(3) . . . . ?
C26 C19 C18 C32 105.3(3) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C5 C4 C3 C7 -177.0(2) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C13 C14 C15 C16 -99.4(3) . . . . ?
C13 C14 C15 C33 78.2(4) . . . . ?
C33 C15 C16 C17 -2.1(4) . . . . ?
C24 C23 C22 C21 178.2(3) . . . . ?
C29 N2 C26 C19 176.9(3) . . . . ?
C29 N2 C26 C27 -0.6(3) . . . . ?
C29 N2 B1 F1 -59.0(4) . . . . ?
C29 N2 B1 F2 61.4(4) . . . . ?
C29 N2 B1 N1 -178.3(3) . . . . ?
C25 C21 C22 C23 -179.2(3) . . . . ?
C30 C29 C28 C27 180.0(3) . . . . ?
B1 N1 C20 C21 179.4(2) . . . . ?
B1 N1 C20 C19 -2.3(4) . . . . ?
B1 N1 C23 C22 -179.3(2) . . . . ?
B1 N1 C23 C24 2.3(4) . . . . ?
B1 N2 C26 C19 -1.3(4) . . . . ?
B1 N2 C26 C27 -178.8(2) . . . . ?
B1 N2 C29 C28 178.3(3) . . . . ?
B1 N2 C29 C30 -1.3(5) . . . . ?
C31 C27 C28 C29 179.8(3) . . . . ?

_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 -0.813 0.000 0.500 640.0 141.5 '2.4 heptane'
2 -0.898 0.500 0.000 640.0 141.5 '2.4 heptane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2023-10-25
_olex2_date_sample_submission    2023-10-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id KRO477
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   18.1
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 98.2
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 140.1
_STOE_evaluation_LANA_max_2theta_desired 140.1
_STOE_evaluation_LANA_mean_redundancy 9.2
_STOE_evaluation_LANA_number_refls_after_OR 54522
_STOE_evaluation_LANA_number_refls_outliers 11346
_STOE_evaluation_LANA_number_refls_total 65868
_STOE_evaluation_LANA_number_refls_unique 5955
_STOE_evaluation_LANA_number_refls_written 54522
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.2   28.2   43.2   58.2   73.2   88.2  103.2  118.2  133.2
#----------------------------------------------------------------------------
<Resolution>    5.48   2.97   2.06   1.55   1.29   1.11   0.98   0.90   0.85
N(total)         114   1080   2888   8914  13342  14366  10736   9520   4908
<Redundancy>     2.3    5.0    6.2   12.0   13.7   12.2    8.3    7.6    4.9
Complet. [%%]    95.2  100.0  100.0  100.0  100.0   99.7   99.6   99.2   90.0
<I/sigma>      274.1  171.7   75.6   29.0   15.4    9.5    4.7    3.4    2.9
R(int)         0.011  0.011  0.015  0.024  0.038  0.060  0.115  0.147  0.152
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     KRO477_150K
_STOE_measurement_max_exposure_per_frame '8.0 s'
_STOE_measurement_mean_exposure_per_frame '7.7 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '7.2 h'
_STOE_measurement_total_frame_number 3356
_STOE_measurement_total_run_number 32
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_kro463-e2_150k_new
_audit_block_doi                 10.5517/ccdc.csd.cc2kvfhc
_database_code_depnum_ccdc_archive 'CCDC 2378893'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
camiel.kroonen@unibas.ch
_chemical_name_common            KRO463-E2
_chemical_name_systematic        (P)-CBr2I2
_chemical_formula_moiety         
'0.5(C28 H15 Br2 I2 O4), 0.5(C28 H16 Br2 I2 O4), 0.417(C7 H8), 0.233(C3.25 H4), 0.067[C7H8]'
_chemical_formula_sum            'C32.15 H20.30 Br2 I2 O4'
_chemical_formula_weight         884.14
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   37.2339(2)
_cell_length_b                   18.2754(2)
_cell_length_c                   28.1115(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.1840(10)
_cell_angle_gamma                90
_cell_volume                     19128.8(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    162368
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.88
_cell_measurement_theta_min      4.86
_shelx_estimated_absorpt_T_max   0.118
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    18.709
_exptl_absorpt_correction_T_max  0.4585
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10108
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -3 30 0.1260
30 11 -18 0.0883
17 -19 30 0.0809
-15 1 -4 0.1266
-5 2 -15 0.0973
30 1 12 0.0912
-11 15 -14 0.1005
-30 -11 10 0.0762

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.120
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            227119
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.281
_diffrn_reflns_theta_min         4.863
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 4618 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                33214
_reflns_number_total             35522
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         6.775
_refine_diff_density_min         -3.011
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.026(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2001
_refine_ls_number_reflns         35522
_refine_ls_number_restraints     823
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1671P)²+260.4565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2324
_refine_special_details          
;
AFIX66, SADI, RIGU and SIMU had to be used to treat some of the aromatic rings.

Part of the solvent region had to be treated with the solvent mask. All of the concerning
numbers and formulae take this result into account.

Due to the presence of several Br and I atoms in the asymmetric unit and the use of
copper x-ray radiation several absorption artefacts are present in the refined model.
Trying to minimize these effect some smaller crystals were tried but they were too weakly diffracting. A numerical absorption correction made on the face-indexed crystal was also
done.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C197-C101
 1.48 with sigma of 0.02
 C101-C99 \\sim C101-C49
 with sigma of 0.02
 C45-C194 \\sim C22-C200 \\sim C75-C134 \\sim C5-C32 \\sim C66-C1 \\sim
C167-C135 \\sim C19-C10 \\sim C81-
 C38 \\sim C4-C162 \\sim C86-C41 \\sim C192-C187 \\sim C42-C17
 with sigma of 0.02
3. Restrained planarity
 C49, C197, C99, C199, C25, C201, C101
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C125 \\sim C57 \\sim C157 \\sim C184 \\sim C31 \\sim C63 \\sim C181 \\sim C91
\\sim C23 \\sim C185 \\sim C93 \\sim C183 \\sim C39 \\sim C115: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C30 \\sim C34 \\sim C46 \\sim C104 \\sim C163 \\sim C21 \\sim C44 \\sim C52
\\sim C94 \\sim C124 \\sim C128 \\sim C146: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C168 \\sim C170 \\sim C172 \\sim C174 \\sim C176 \\sim C178 \\sim C74 \\sim C96
\\sim C27 \\sim C165 \\sim C85 \\sim C171: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C12 \\sim C32 \\sim C56 \\sim C64 \\sim C120 \\sim C142 \\sim C166 \\sim C33
\\sim C71 \\sim C143 \\sim C83 \\sim C134: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C120 \\sim C71 \\sim C134 \\sim C143 \\sim C56 \\sim C83: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C47) \\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C191)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C97) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C56) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59) = Uanis(C121) = Uanis(C61) = Uanis(C123) = Uanis(C195) = Uanis(C15)
= Uanis(C119)
Uanis(C47) = Uanis(C189) = Uanis(C95) = Uanis(C191) = Uanis(C3) = Uanis(C193) =
Uanis(C97)
Uanis(C169) = Uanis(C43) = Uanis(C173) = Uanis(C175) = Uanis(C177) = Uanis(C89)
= Uanis(C179)
Uanis(C30) = Uanis(C163) = Uanis(C34) = Uanis(C21) = Uanis(C104) = Uanis(C46)
Uiso(C49) = Uiso(C197) = Uiso(C99) = Uiso(C199) = Uiso(C25) = Uiso(C201)
Uiso(C49) = Uiso(C197) = Uiso(C99) = Uiso(C199) = Uiso(C25) = Uiso(C201) =
Uiso(C101)
5. Rigid body (RIGU) restrains
 C184, C57, C115, C31, C125, C63, C157, C181, C91, C183, C23, C185, C93, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C146, C44, C124, C94, C30, C163, C34, C21, C104, C46, C128
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C168, C170, C172, C174, C176, C178, C85, C171, C27, C165, C96, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C120, C134, C71, C143, C83, C12, C32, C64, C142, C166, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C120, C71, C134, C143, C56, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C59(0.25) C119(0.5) H119(0.5) C15(0.5) H15(0.5) C121(0.5)
 H121(0.5) C61(0.5) H61(0.5) C123(0.5) H123(0.5) C47(0.5) H47(0.5) C189(0.5)
 C95(0.5) H95(0.5) C191(0.5) H191(0.5) C3(0.5) H3(0.5) C193(0.5) H193(0.5)
 C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C195(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C49(0.2) H49(0.2) C197(0.2) C99(0.2) H99(0.2) C199(0.2) H199(0.2) C25(0.2)
 H25(0.2) C201(0.2) H201(0.2) C101(0.1) H10C(0.2) H10D(0.2) H10E(0.2)
7.a Riding coordinates:
 C101(H10C,H10D,H10E)
7.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C58(H58A,H58B), C110(H11C,H11D), C154(H15A,H15B), C164(H16A,
 H16B), C186(H18A,H18B), C105(H10A,H10B), C115(H11A,H11B), C39(H39A,H39B),
 C87(H87A,H87B)
7.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C26(H26), C44(H44), C46(H46), C60(H60), C64(H64),
 C72(H72), C78(H78), C80(H80), C82(H82), C92(H92), C94(H94), C96(H96),
 C100(H100), C104(H104), C106(H106), C108(H108), C120(H120), C124(H124),
 C126(H126), C130(H130), C132(H132), C136(H136), C138(H138), C140(H140),
 C144(H144), C148(H148), C150(H150), C152(H152), C156(H156), C158(H158),
 C166(H166), C168(H168), C170(H170), C176(H176), C184(H184), C190(H190),
 C196(H196), C198(H198), C202(H202), C203(H203), C51(H51), C103(H103), C13(H13),
  C53(H53), C55(H55), C111(H111), C7(H7), C113(H113), C117(H117), C119(H119),
 C15(H15), C121(H121), C61(H61), C123(H123), C31(H31), C127(H127), C129(H129),
 C65(H65), C131(H131), C133(H133), C69(H69), C16(H16), C155(H155), C141(H141),
 C143(H143), C9(H9), C149(H149), C151(H151), C153(H153), C77(H77), C157(H157),
 C79(H79), C159(H159), C161(H161), C163(H163), C83(H83), C85(H85), C171(H171),
 C177(H177), C43(H43), C179(H179), C89(H89), C169(H169), C91(H91), C183(H183),
 C185(H185), C47(H47), C95(H95), C191(H191), C3(H3), C193(H193), C49(H49),
 C99(H99), C199(H199), C25(H25), C201(H201)
7.d Fitted hexagon refined as free rotating group:
 C168(C170,C172,C174,C176,C178), C59(C119,C15,C121,C61,C123), C35(C16,C155,C98,
 C116,C84), C173(C177,C43,C179,C89,C169), C181(C91,C183,C23,C185,C93), C47(C189,
 C95,C191,C3,C193), C49(C197,C99,C199,C25,C201)
7.e Idealised Me refined as rotating group:
 C175(H17A,H17B,H17C), C11(H11E,H11F,H11G), C97(H97A,H97B,H97C), C195(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.20868(3) 0.35580(5) 0.44008(4) 0.0401(2) Uani 1 1 d . . . . .
I4 I 0.26984(3) 0.31518(6) 0.56523(4) 0.0424(3) Uani 1 1 d . . . . .
I6 I 0.37450(4) 0.71606(9) 0.11305(5) 0.0578(3) Uani 1 1 d . . . . .
I8 I 0.28351(4) 0.92857(7) 0.54435(5) 0.0549(3) Uani 1 1 d . . . . .
I10 I 0.20016(4) 0.97031(7) 0.45754(5) 0.0566(3) Uani 1 1 d . . . . .
I12 I 0.37787(4) 1.00581(9) 0.46509(4) 0.0560(3) Uani 1 1 d . . . . .
I3 I 0.04666(4) 0.36730(8) 0.39310(5) 0.0600(4) Uani 1 1 d . . . . .
I7 I 0.05598(4) 0.71068(10) 0.06078(6) 0.0710(4) Uani 1 1 d . . . . .
I2 I 0.45147(6) 0.36092(12) 0.55404(8) 0.0858(6) Uani 1 1 d . . . . .
I9 I 0.47036(6) 0.68922(14) 0.88759(8) 0.0954(7) Uani 1 1 d . . . . .
Br1 Br 0.45043(5) 0.47669(11) 0.39254(8) 0.0489(4) Uani 1 1 d . . . . .
Br4 Br 0.43005(5) 0.60590(14) 0.50293(6) 0.0511(5) Uani 1 1 d . . . . .
I5 I 0.13865(8) 0.97385(11) 0.57766(10) 0.1130(10) Uani 1 1 d . . . . .
Br6 Br 0.04678(6) 0.47467(12) 0.63437(9) 0.0567(5) Uani 1 1 d . . . . .
Br8 Br 0.59978(6) 0.96327(12) 0.29914(9) 0.0579(5) Uani 1 1 d . . . . .
Br10 Br 0.38342(6) 0.84079(13) 0.57287(8) 0.0578(6) Uani 1 1 d . . . . .
Br12 Br -0.09581(6) 0.97286(12) 0.72459(10) 0.0605(6) Uani 1 1 d . . . . .
Br3 Br 0.27722(6) 0.73664(17) 0.18553(7) 0.0649(7) Uani 1 1 d . . . . .
Br7 Br 0.11074(6) 0.86616(14) 0.40642(9) 0.0621(6) Uani 1 1 d . . . . .
Br2 Br 0.23592(7) 0.49418(15) 0.81671(9) 0.0640(6) Uani 1 1 d . . . . .
Br9 Br 0.06253(7) 0.60046(19) 0.49281(9) 0.0795(9) Uani 1 1 d . . . . .
Br5 Br 0.20569(8) 0.68724(19) 0.82399(8) 0.0726(7) Uani 1 1 d . . . . .
Br11 Br 0.26852(8) 0.4947(2) 0.19213(11) 0.0893(11) Uani 1 1 d . . . . .
O1 O 0.4752(3) 0.9116(6) 0.3768(4) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.2712(3) 0.8208(7) 0.3625(5) 0.043(3) Uani 1 1 d . . . . .
O6 O 0.1504(3) 0.6438(7) 0.1640(4) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.1754(3) 0.4860(6) 0.5733(4) 0.033(2) Uani 1 1 d . . . . .
O10 O 0.4370(3) 0.6637(7) 0.2548(4) 0.040(3) Uani 1 1 d . . . . .
O12 O 0.4832(4) 0.7446(7) 0.2503(5) 0.046(3) Uani 1 1 d . . . . .
O14 O 0.3051(3) 0.5210(6) 0.4332(4) 0.032(2) Uani 1 1 d . . . . .
O16 O 0.1884(3) 0.5352(7) 0.6455(4) 0.042(3) Uani 1 1 d . . . . .
O18 O 0.1541(4) 0.5487(7) 0.3251(5) 0.051(3) Uani 1 1 d . . . . .
O20 O 0.4654(4) 0.7949(8) 0.3907(6) 0.053(3) Uani 1 1 d . . . . .
O22 O 0.1362(3) 0.7160(7) 0.2246(4) 0.043(3) Uani 1 1 d . . . . .
O24 O 0.2186(3) 0.7797(7) 0.6480(4) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.1873(5) 0.7475(10) 0.6399(6) 0.044(4) Uani 1 1 d D . . . .
C4 C 0.3012(5) 0.7782(9) 0.3696(6) 0.038(4) Uani 1 1 d D . . . .
O3 O 0.3845(4) 0.5612(7) 0.6068(5) 0.045(3) Uani 1 1 d . . . . .
C6 C -0.0106(5) 0.6917(9) 0.6803(7) 0.039(4) Uani 1 1 d . . . . .
O13 O 0.0085(4) 0.7374(9) 0.7775(5) 0.055(4) Uani 1 1 d . . . . .
O7 O 0.3439(4) 0.5247(8) 0.6600(5) 0.048(3) Uani 1 1 d . . . . .
O15 O 0.2994(4) 0.5515(9) 0.3569(4) 0.053(4) Uani 1 1 d . . . . .
O2 O 0.0325(4) 0.7885(8) 0.6289(7) 0.064(4) Uani 1 1 d . . . . .
C8 C 0.2797(5) 0.8139(8) 0.5455(6) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.4838(4) 0.8414(10) 0.3743(5) 0.036(3) Uani 1 1 d D . . . .
C12 C 0.1824(5) 0.7758(10) 0.3102(7) 0.041(3) Uani 1 1 d . U . . .
H12 H 0.200412 0.793352 0.289210 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5074(4) 0.6919(9) 0.3429(5) 0.031(3) Uani 1 1 d . . . . .
C18 C 0.0827(5) 0.5901(9) 0.1895(6) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.103713 0.581942 0.208037 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2078(4) 0.4704(9) 0.4431(5) 0.033(3) Uani 1 1 d . . . . .
C22 C 0.0230(5) 0.6856(12) 0.7598(6) 0.048(4) Uani 1 1 d D . . . .
O17 O 0.0289(5) 0.9062(8) 0.6509(7) 0.068(5) Uani 1 1 d . . . . .
C24 C 0.0550(5) 0.6447(11) 0.1214(7) 0.047(4) Uani 1 1 d . . . . .
C26 C 0.4631(4) 0.5971(10) 0.3302(6) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.444595 0.575525 0.311470 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1473(5) 0.6522(11) 0.6785(6) 0.040(4) Uani 1 1 d . . . . .
C30 C 0.3772(4) 0.8596(10) 0.2601(6) 0.0372(14) Uani 1 1 d . U . . .
C32 C 0.1473(4) 0.6767(8) 0.3415(5) 0.035(3) Uani 1 1 d D U . . .
C34 C 0.3998(5) 0.7571(10) 0.2125(6) 0.0372(14) Uani 1 1 d . U . . .
C36 C 0.2570(5) 0.7798(9) 0.5773(5) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.4794(4) 0.6615(9) 0.3159(5) 0.033(3) Uani 1 1 d D . . . .
C40 C 0.0937(5) 0.5115(12) 0.3712(7) 0.047(4) Uani 1 1 d . . . . .
H40A H 0.079917 0.505333 0.400976 0.057 Uiso 1 1 calc R U . . .
H40B H 0.114549 0.477907 0.372309 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1699(4) 0.5329(9) 0.6111(6) 0.040(4) Uani 1 1 d D . . . .
C44 C 0.3471(5) 0.9612(10) 0.3705(7) 0.044(3) Uani 1 1 d . U . . .
H44 H 0.326225 0.984078 0.382891 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3560(4) 0.8817(10) 0.2205(6) 0.0372(14) Uani 1 1 d . U . . .
H46 H 0.340968 0.923551 0.223020 0.045 Uiso 1 1 calc R U . . .
C48 C 0.0491(4) 0.5135(9) 0.2478(6) 0.036(3) Uani 1 1 d . . . . .
C50 C 0.0505(5) 0.5576(10) 0.2039(7) 0.044(4) Uani 1 1 d . . . . .
C52 C 0.4091(4) 0.9309(9) 0.3776(6) 0.033(3) Uani 1 1 d . U . . .
C54 C 0.5700(4) 0.8805(9) 0.3108(7) 0.037(3) Uani 1 1 d . . . . .
C56 C 0.2381(5) 0.5581(12) 0.2267(7) 0.048(4) Uani 1 1 d . U . . .
C58 C 0.4444(5) 0.9316(10) 0.4059(6) 0.039(4) Uani 1 1 d . . . . .
H58A H 0.448341 0.981148 0.419168 0.047 Uiso 1 1 calc R U . . .
H58B H 0.442559 0.896971 0.432821 0.047 Uiso 1 1 calc R U . . .
C60 C 0.0687(5) 0.5339(10) 0.2867(7) 0.041(4) Uani 1 1 d . . . . .
H60 H 0.082016 0.578143 0.285170 0.049 Uiso 1 1 calc R U . . .
C62 C 0.4741(4) 0.5645(9) 0.3724(6) 0.034(3) Uani 1 1 d . . . . .
C64 C 0.1637(5) 0.8263(11) 0.3400(7) 0.046(3) Uani 1 1 d . U . . .
H64 H 0.169584 0.876889 0.340121 0.055 Uiso 1 1 calc R U . . .
C66 C 0.1751(5) 0.7031(9) 0.6823(6) 0.040(4) Uani 1 1 d D . . . .
C68 C 0.3993(5) 0.6272(12) 0.4511(6) 0.043(4) Uani 1 1 d . . . . .
C70 C 0.2400(4) 0.5092(9) 0.4390(5) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.1713(4) 0.7511(10) 0.6031(5) 0.057(4) Uani 1 1 d . . . . .
C72 C 0.3671(4) 0.7007(11) 0.6105(5) 0.038(4) Uani 1 1 d . . . . .
H72 H 0.383088 0.683512 0.586831 0.046 Uiso 1 1 calc R U . . .
C74 C 0.4583(5) 0.5247(10) 0.7531(7) 0.045(3) Uani 1 1 d . U . . .
C76 C 0.3570(5) 0.6573(11) 0.3716(7) 0.044(4) Uani 1 1 d . . . . .
C78 C 0.3228(8) 0.2931(12) 0.4342(9) 0.068(7) Uani 1 1 d . . . . .
H78 H 0.309503 0.259057 0.452629 0.081 Uiso 1 1 calc R U . . .
C80 C 0.3259(5) 0.6588(14) 0.2440(6) 0.051(5) Uani 1 1 d . . . . .
H80 H 0.331024 0.632180 0.215783 0.061 Uiso 1 1 calc R U . . .
C82 C 0.1760(4) 0.5040(11) 0.4517(6) 0.040(4) Uani 1 1 d . . . . .
H82 H 0.154897 0.475385 0.455117 0.048 Uiso 1 1 calc R U . . .
C86 C 0.3486(4) 0.6018(8) 0.4024(6) 0.032(3) Uani 1 1 d D . . . .
C88 C 0.3054(5) 0.6304(10) 0.7105(6) 0.036(3) Uani 1 1 d . . . . .
C90 C 0.0489(5) 0.4290(9) 0.3313(6) 0.042(4) Uani 1 1 d . . . . .
C92 C 0.0223(6) 0.6092(14) 0.1355(9) 0.061(6) Uani 1 1 d . . . . .
H92 H 0.001299 0.615660 0.116711 0.073 Uiso 1 1 calc R U . . .
C94 C 0.4079(4) 0.8994(9) 0.3320(5) 0.030(3) Uani 1 1 d . U . . .
H94 H 0.429150 0.878658 0.319216 0.036 Uiso 1 1 calc R U . . .
C96 C 0.4289(5) 0.5546(11) 0.7747(7) 0.046(3) Uani 1 1 d . U . . .
H96 H 0.405959 0.542157 0.762158 0.056 Uiso 1 1 calc R U . . .
C100 C 0.1811(5) 0.7391(9) 0.4845(6) 0.038(4) Uani 1 1 d . . . . .
H100 H 0.165372 0.712255 0.504455 0.046 Uiso 1 1 calc R U . . .
C102 C 0.2301(5) 0.8194(9) 0.4296(6) 0.038(3) Uani 1 1 d . . . . .
O19 O 0.3161(4) 0.7776(10) 0.4066(5) 0.058(4) Uani 1 1 d . . . . .
C104 C 0.3571(4) 0.8423(10) 0.1782(6) 0.0372(14) Uani 1 1 d . U . . .
H104 H 0.343761 0.858649 0.151361 0.045 Uiso 1 1 calc R U . . .
C106 C 0.3433(5) 0.6418(11) 0.2864(6) 0.042(4) Uani 1 1 d . . . . .
H106 H 0.360523 0.603353 0.287100 0.050 Uiso 1 1 calc R U . . .
C108 C -0.0603(5) 0.7581(10) 0.7201(8) 0.045(4) Uani 1 1 d . . . . .
H108 H -0.068290 0.712314 0.732048 0.054 Uiso 1 1 calc R U . . .
C110 C 0.2052(4) 0.4353(10) 0.5774(6) 0.038(3) Uani 1 1 d . . . . .
H11C H 0.201236 0.393666 0.555486 0.045 Uiso 1 1 calc R U . . .
H11D H 0.206215 0.415839 0.610212 0.045 Uiso 1 1 calc R U . . .
C112 C 0.2780(4) 0.6630(10) 0.5477(6) 0.036(3) Uani 1 1 d . . . . .
C114 C 0.3252(4) 0.6779(11) 0.6756(6) 0.040(4) Uani 1 1 d . . . . .
C118 C 0.2643(5) 0.5500(11) 0.7721(6) 0.047(4) Uani 1 1 d . . . . .
C120 C 0.2254(4) 0.6170(10) 0.2998(6) 0.037(3) Uani 1 1 d . U . . .
H120 H 0.231251 0.627621 0.332037 0.045 Uiso 1 1 calc R U . . .
C122 C -0.0288(5) 0.7608(10) 0.6928(6) 0.041(4) Uani 1 1 d . . . . .
C124 C 0.3462(5) 0.9281(11) 0.3257(7) 0.043(3) Uani 1 1 d . U . . .
H124 H 0.324104 0.926404 0.308724 0.051 Uiso 1 1 calc R U . . .
C126 C 0.2733(5) 0.6011(12) 0.6952(7) 0.050(4) Uani 1 1 d . . . . .
H126 H 0.265082 0.610215 0.663721 0.059 Uiso 1 1 calc R U . . .
C128 C 0.3767(4) 0.8977(9) 0.3054(6) 0.035(3) Uani 1 1 d . U . . .
C130 C 0.3874(5) 0.7033(11) 0.3830(6) 0.043(4) Uani 1 1 d . . . . .
H130 H 0.392816 0.744563 0.363777 0.052 Uiso 1 1 calc R U . . .
C132 C 0.2971(5) 0.5741(13) 0.7874(7) 0.050(4) Uani 1 1 d . . . . .
H132 H 0.305408 0.563532 0.818653 0.060 Uiso 1 1 calc R U . . .
C134 C 0.1878(4) 0.6371(9) 0.2316(6) 0.036(3) Uani 1 1 d D U . . .
C136 C 0.5395(4) 0.8914(9) 0.3360(6) 0.034(3) Uani 1 1 d . . . . .
H136 H 0.532570 0.939023 0.346003 0.041 Uiso 1 1 calc R U . . .
C138 C 0.2557(4) 0.7026(9) 0.5766(5) 0.034(3) Uani 1 1 d . . . . .
H138 H 0.239165 0.677741 0.596572 0.041 Uiso 1 1 calc R U . . .
C140 C 0.5181(4) 0.6543(10) 0.3839(6) 0.038(4) Uani 1 1 d . . . . .
H140 H 0.537656 0.673084 0.402002 0.046 Uiso 1 1 calc R U . . .
C142 C 0.1377(5) 0.7995(11) 0.3677(7) 0.045(3) Uani 1 1 d . U . . .
C144 C 0.2932(5) 0.7538(11) 0.2829(6) 0.044(4) Uani 1 1 d . . . . .
H144 H 0.275946 0.792049 0.281537 0.053 Uiso 1 1 calc R U . . .
C146 C 0.3784(5) 0.9605(10) 0.3966(6) 0.041(3) Uani 1 1 d . U . . .
C148 C 0.0270(5) 0.4491(11) 0.2510(6) 0.042(4) Uani 1 1 d . . . . .
H148 H 0.012456 0.433611 0.225154 0.051 Uiso 1 1 calc R U . . .
C150 C -0.0796(4) 0.8195(10) 0.7299(7) 0.042(4) Uani 1 1 d . . . . .
H150 H -0.100672 0.816621 0.748704 0.050 Uiso 1 1 calc R U . . .
C152 C 0.1929(6) 0.7116(11) 0.7256(8) 0.052(5) Uani 1 1 d . . . . .
H152 H 0.212874 0.743698 0.727877 0.062 Uiso 1 1 calc R U . . .
C154 C 0.4241(6) 0.6919(11) 0.2082(6) 0.047(4) Uani 1 1 d . . . . .
H15A H 0.411008 0.652267 0.191500 0.057 Uiso 1 1 calc R U . . .
H15B H 0.445080 0.705322 0.188601 0.057 Uiso 1 1 calc R U . . .
C156 C 0.3704(4) 0.5858(10) 0.4416(5) 0.035(3) Uani 1 1 d . . . . .
H156 H 0.364704 0.545553 0.461587 0.042 Uiso 1 1 calc R U . . .
C158 C 0.2527(5) 0.5579(12) 0.7258(7) 0.050(5) Uani 1 1 d . . . . .
H158 H 0.231341 0.534709 0.715037 0.060 Uiso 1 1 calc R U . . .
C160 C 0.1818(6) 0.6741(12) 0.7646(7) 0.053(5) Uani 1 1 d . . . . .
C162 C 0.3107(4) 0.7363(10) 0.3247(5) 0.036(3) Uani 1 1 d D . . . .
C164 C 0.3970(7) 0.4861(11) 0.5991(7) 0.054(5) Uani 1 1 d . . . . .
H16A H 0.405104 0.481158 0.565791 0.065 Uiso 1 1 calc R U . . .
H16B H 0.376543 0.452170 0.603732 0.065 Uiso 1 1 calc R U . . .
C166 C 0.1289(5) 0.7268(11) 0.3701(6) 0.044(3) Uani 1 1 d . U . . .
H166 H 0.110473 0.710637 0.390883 0.053 Uiso 1 1 calc R U . . .
O5 O 0.3639(3) 0.6103(8) 0.8142(4) 0.047(3) Uani 1 1 d . . . . .
C168 C 0.4783(3) 0.4223(7) 0.6971(4) 0.053(4) Uani 1 1 d G U . . .
H168 H 0.496056 0.407897 0.719617 0.063 Uiso 1 1 calc R U . . .
C170 C 0.4754(3) 0.3855(6) 0.6539(5) 0.061(4) Uani 1 1 d G U . . .
H170 H 0.491177 0.346043 0.647000 0.073 Uiso 1 1 calc R U . . .
C172 C 0.4495(4) 0.4065(7) 0.6210(4) 0.054(4) Uani 1 1 d G U . . .
C174 C 0.4265(3) 0.4643(7) 0.6311(4) 0.053(4) Uani 1 1 d G U . . .
C176 C 0.4294(3) 0.5011(6) 0.6743(4) 0.044(3) Uani 1 1 d G U . . .
H176 H 0.413680 0.540529 0.681218 0.053 Uiso 1 1 calc R U . . .
C178 C 0.4553(3) 0.4800(7) 0.7072(3) 0.047(3) Uani 1 1 d G U . . .
C180 C 0.1293(4) 0.6358(11) 0.6315(6) 0.038(4) Uani 1 1 d . . . . .
C182 C 0.3359(5) 0.6801(10) 0.3276(6) 0.036(3) Uani 1 1 d . . . . .
C184 C 0.1581(7) 0.8886(13) 0.7225(13) 0.076(6) Uani 1 1 d . U . . .
H184 H 0.178504 0.885835 0.742808 0.091 Uiso 1 1 calc R U . . .
C186 C 0.2574(5) 0.8609(11) 0.4014(6) 0.042(4) Uani 1 1 d . . . . .
H18A H 0.246372 0.906552 0.389384 0.051 Uiso 1 1 calc R U . . .
H18B H 0.277552 0.874680 0.422699 0.051 Uiso 1 1 calc R U . . .
C188 C 0.0853(5) 0.6337(10) 0.1492(6) 0.041(4) Uani 1 1 d . . . . .
C190 C 0.1208(5) 0.6695(10) 0.1381(7) 0.042(4) Uani 1 1 d . . . . .
H190 H 0.122869 0.707252 0.115076 0.051 Uiso 1 1 calc R U . . .
C192 C 0.3503(5) 0.6516(9) 0.6428(6) 0.040(4) Uani 1 1 d D . . . .
C194 C -0.0187(5) 0.8302(10) 0.6753(8) 0.049(5) Uani 1 1 d D . . . .
C196 C 0.0206(5) 0.5672(11) 0.1744(7) 0.047(4) Uani 1 1 d . . . . .
H196 H -0.001303 0.543482 0.182141 0.056 Uiso 1 1 calc R U . . .
C198 C 0.1738(5) 0.5800(9) 0.4555(6) 0.036(3) Uani 1 1 d . . . . .
H198 H 0.151378 0.603007 0.461266 0.044 Uiso 1 1 calc R U . . .
C200 C 0.0130(5) 0.6555(11) 0.7118(6) 0.043(4) Uani 1 1 d D . . . .
C202 C 0.3518(9) 0.3269(14) 0.4527(10) 0.078(8) Uani 1 1 d . . . . .
H202 H 0.359418 0.315722 0.484141 0.093 Uiso 1 1 calc R U . . .
C203 C 0.0299(4) 0.5912(11) 0.6977(7) 0.042(4) Uani 1 1 d . . . . .
H203 H 0.046740 0.567661 0.718072 0.051 Uiso 1 1 calc R U . . .
C51 C 0.5015(5) 0.5913(11) 0.3990(7) 0.045(4) Uani 1 1 d . . . . .
H51 H 0.509030 0.567281 0.427322 0.053 Uiso 1 1 calc R U . . .
C103 C 0.1550(5) 0.6221(12) 0.7620(7) 0.047(4) Uani 1 1 d . . . . .
H103 H 0.148217 0.593849 0.788836 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5802(4) 0.8129(10) 0.2929(6) 0.039(4) Uani 1 1 d . . . . .
H13 H 0.601094 0.808229 0.273807 0.047 Uiso 1 1 calc R U . . .
C105 C 0.2335(5) 0.8221(10) 0.6093(7) 0.043(4) Uani 1 1 d . . . . .
H10A H 0.247419 0.863334 0.622800 0.052 Uiso 1 1 calc R U . . .
H10B H 0.213515 0.843026 0.590385 0.052 Uiso 1 1 calc R U . . .
C53 C 0.3606(6) 0.3909(11) 0.3804(8) 0.051(5) Uani 1 1 d . . . . .
H53 H 0.374497 0.424520 0.362431 0.062 Uiso 1 1 calc R U . . .
C107 C 0.0885(5) 0.6181(13) 0.5494(7) 0.048(4) Uani 1 1 d . . . . .
C27 C 0.4651(6) 0.6179(13) 0.8297(8) 0.057(4) Uani 1 1 d . U . . .
C109 C 0.2042(5) 0.8542(9) 0.4575(6) 0.038(3) Uani 1 1 d . . . . .
C55 C 0.3123(8) 0.3092(12) 0.3866(10) 0.069(7) Uani 1 1 d . . . . .
H55 H 0.291787 0.285676 0.373615 0.083 Uiso 1 1 calc R U . . .
C111 C 0.3699(6) 0.3759(14) 0.4270(9) 0.063(6) Uani 1 1 d . . . . .
H111 H 0.389546 0.401101 0.441078 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1184(5) 0.5709(10) 0.5589(6) 0.040(4) Uani 1 1 d . . . . .
H7 H 0.124786 0.533434 0.537110 0.048 Uiso 1 1 calc R U . . .
C113 C 0.0280(5) 0.4104(10) 0.2938(7) 0.042(4) Uani 1 1 d . . . . .
H113 H 0.013061 0.368511 0.296687 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1316(7) 0.9288(12) 0.6447(11) 0.071(5) Uani 1 1 d . U . . .
C115 C 0.0639(8) 0.9199(14) 0.6305(11) 0.071(5) Uani 1 1 d . U . . .
H11A H 0.066291 0.889197 0.601643 0.086 Uiso 1 1 calc R U . . .
H11B H 0.064714 0.971613 0.620089 0.086 Uiso 1 1 calc R U . . .
C29 C 0.0703(5) 0.4926(9) 0.3294(6) 0.037(3) Uani 1 1 d . . . . .
C117 C -0.0382(5) 0.8933(10) 0.6848(7) 0.043(4) Uani 1 1 d . . . . .
H117 H -0.030956 0.939423 0.672617 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5045(13) 0.8725(17) 0.4958(17) 0.071(6) Uani 0.25 1 d G . P A -1
C119 C 0.4765(11) 0.8928(18) 0.5257(14) 0.071(6) Uani 0.5 1 d G . P A -1
H119 H 0.462748 0.856405 0.541401 0.085 Uiso 0.5 1 calc R U P A -1
C15 C 0.4688(9) 0.966(2) 0.5328(10) 0.071(6) Uani 0.5 1 d G . P A -1
H15 H 0.449745 0.980327 0.553256 0.085 Uiso 0.5 1 calc R U P A -1
C121 C 0.4890(12) 1.0198(17) 0.5099(13) 0.071(6) Uani 0.5 1 d G . P A -1
H121 H 0.483732 1.070080 0.514698 0.085 Uiso 0.5 1 calc R U P A -1
C61 C 0.5169(11) 0.9995(19) 0.4799(12) 0.071(6) Uani 0.5 1 d G . P A -1
H61 H 0.530722 1.035909 0.464285 0.085 Uiso 0.5 1 calc R U P A -1
C123 C 0.5246(10) 0.926(2) 0.4729(13) 0.071(6) Uani 0.5 1 d G . P A -1
H123 H 0.543726 0.911986 0.452430 0.085 Uiso 0.5 1 calc R U P A -1
C31 C 0.0929(6) 0.8771(11) 0.7055(10) 0.060(4) Uani 1 1 d . U . . .
H31 H 0.069807 0.864695 0.717099 0.072 Uiso 1 1 calc R U . . .
C125 C 0.0949(6) 0.9065(11) 0.6605(10) 0.061(4) Uani 1 1 d . U . . .
C63 C 0.1217(5) 0.8644(11) 0.7348(10) 0.060(4) Uani 1 1 d . U . . .
O21 O 0.0506(4) 0.6488(9) 0.7792(6) 0.056(4) Uani 1 1 d . . . . .
C127 C 0.2281(4) 0.7428(8) 0.4270(6) 0.030(3) Uani 1 1 d . . . . .
H127 H 0.243380 0.717375 0.405680 0.036 Uiso 1 1 calc R U . . .
C2 C 0.3018(5) 0.7131(13) 0.2433(8) 0.053(5) Uani 1 1 d . . . . .
C129 C 0.1809(5) 0.8144(10) 0.4850(6) 0.043(4) Uani 1 1 d . . . . .
H129 H 0.164340 0.839326 0.504769 0.051 Uiso 1 1 calc R U . . .
C65 C 0.0983(4) 0.6791(10) 0.6220(6) 0.038(4) Uani 1 1 d . . . . .
H65 H 0.090943 0.714664 0.644602 0.046 Uiso 1 1 calc R U . . .
C131 C 0.3028(5) 0.7736(10) 0.5160(6) 0.039(4) Uani 1 1 d . . . . .
H131 H 0.319066 0.797999 0.495440 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1745(5) 0.7006(10) 0.3113(6) 0.037(3) Uani 1 1 d . U . . .
C133 C 0.2376(5) 0.5854(8) 0.4416(5) 0.034(3) Uani 1 1 d . . . . .
H133 H 0.258769 0.613560 0.436938 0.041 Uiso 1 1 calc R U . . .
C67 C 0.2050(4) 0.6220(8) 0.4509(5) 0.032(3) Uani 1 1 d . . . . .
C135 C 0.3178(4) 0.6142(10) 0.7562(6) 0.040(4) Uani 1 1 d D . . . .
C17 C 0.1380(4) 0.5811(9) 0.6008(6) 0.039(4) Uani 1 1 d D . . . .
C137 C 0.0216(5) 0.5612(11) 0.6522(7) 0.044(4) Uani 1 1 d . . . . .
C69 C 0.0785(5) 0.6705(11) 0.5804(7) 0.045(4) Uani 1 1 d . . . . .
H69 H 0.058352 0.700924 0.573906 0.054 Uiso 1 1 calc R U . . .
C139 C 0.3307(7) 0.3568(13) 0.3595(8) 0.062(6) Uani 1 1 d . . . . .
C35 C 0.2718(3) 0.4291(4) 0.5599(4) 0.030(3) Uani 1 1 d G . . . .
C16 C 0.3046(2) 0.4615(5) 0.5497(4) 0.043(4) Uani 1 1 d G . . . .
H16 H 0.325446 0.431973 0.545901 0.052 Uiso 1 1 calc R U . . .
C155 C 0.3071(2) 0.5370(5) 0.5449(4) 0.037(3) Uani 1 1 d G . . . .
H155 H 0.329514 0.559155 0.537942 0.045 Uiso 1 1 calc R U . . .
C98 C 0.2766(3) 0.5802(4) 0.5505(4) 0.035(3) Uani 1 1 d G . . . .
C116 C 0.2438(2) 0.5478(5) 0.5607(4) 0.035(3) Uani 1 1 d G . . . .
C84 C 0.2413(2) 0.4723(5) 0.5654(4) 0.036(3) Uani 1 1 d G . . . .
C141 C 0.3016(4) 0.6981(9) 0.5171(5) 0.033(3) Uani 1 1 d . . . . .
H141 H 0.316797 0.670241 0.496924 0.040 Uiso 1 1 calc R U . . .
C71 C 0.1965(4) 0.6509(9) 0.2799(6) 0.034(3) Uani 1 1 d . U . . .
C143 C 0.2093(5) 0.5896(10) 0.2061(6) 0.039(3) Uani 1 1 d . U . . .
H143 H 0.203744 0.579117 0.173837 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1389(6) 0.6132(12) 0.7188(6) 0.048(5) Uani 1 1 d . . . . .
H9 H 0.120432 0.577524 0.716402 0.058 Uiso 1 1 calc R U . . .
C145 C 0.5271(4) 0.7594(10) 0.3306(5) 0.033(3) Uani 1 1 d . . . . .
C73 C 0.2043(5) 0.7035(8) 0.4550(5) 0.033(3) Uani 1 1 d . . . . .
C147 C 0.3591(6) 0.7756(12) 0.6149(7) 0.053(5) Uani 1 1 d . . . . .
C37 C -0.0682(5) 0.8866(10) 0.7120(8) 0.046(4) Uani 1 1 d . . . . .
C149 C 0.5590(4) 0.7516(10) 0.3038(6) 0.038(4) Uani 1 1 d . . . . .
H149 H 0.566117 0.704531 0.293000 0.046 Uiso 1 1 calc R U . . .
C75 C 0.1558(5) 0.6710(9) 0.2079(6) 0.043(4) Uani 1 1 d D . . . .
C151 C -0.0019(5) 0.5954(11) 0.6220(8) 0.048(4) Uani 1 1 d . . . . .
H151 H -0.006878 0.575781 0.591371 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5181(4) 0.8285(8) 0.3471(5) 0.031(3) Uani 1 1 d D . . . .
C153 C 0.3192(6) 0.7532(13) 0.6782(8) 0.054(5) Uani 1 1 d . . . . .
H153 H 0.303321 0.771777 0.701666 0.065 Uiso 1 1 calc R U . . .
C77 C 0.3363(5) 0.8030(11) 0.6463(7) 0.047(4) Uani 1 1 d . . . . .
H77 H 0.331461 0.854008 0.647587 0.057 Uiso 1 1 calc R U . . .
C39 C 0.0639(7) 0.6728(14) 0.8245(9) 0.064(5) Uani 1 1 d . U . . .
H39A H 0.043380 0.691658 0.843155 0.076 Uiso 1 1 calc R U . . .
H39B H 0.073459 0.629600 0.841641 0.076 Uiso 1 1 calc R U . . .
C157 C 0.1580(7) 0.9181(14) 0.6730(13) 0.078(6) Uani 1 1 d . U . . .
H157 H 0.180890 0.930860 0.660719 0.093 Uiso 1 1 calc R U . . .
C79 C 0.4086(5) 0.6868(12) 0.4221(7) 0.050(5) Uani 1 1 d . . . . .
H79 H 0.429208 0.715448 0.429181 0.060 Uiso 1 1 calc R U . . .
C159 C -0.0177(5) 0.6575(10) 0.6368(7) 0.044(4) Uani 1 1 d . . . . .
H159 H -0.034847 0.679584 0.616274 0.053 Uiso 1 1 calc R U . . .
O11 O 0.1065(3) 0.5883(7) 0.3674(4) 0.040(3) Uani 1 1 d . . . . .
O23 O 0.3727(3) 0.6885(8) 0.7526(4) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.1367(5) 0.5977(8) 0.3428(5) 0.033(3) Uani 1 1 d D . . . .
C161 C 0.2751(4) 0.4729(9) 0.4292(6) 0.036(3) Uani 1 1 d . . . . .
H161 H 0.277268 0.422572 0.421183 0.044 Uiso 1 1 calc R U . . .
C81 C 0.4685(4) 0.6957(10) 0.2696(6) 0.038(4) Uani 1 1 d D . . . .
C163 C 0.3988(4) 0.7962(10) 0.2539(6) 0.0372(14) Uani 1 1 d . U . . .
H163 H 0.413238 0.780189 0.279839 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3160(4) 0.5551(8) 0.3938(6) 0.034(3) Uani 1 1 d D . . . .
C165 C 0.4297(5) 0.5987(11) 0.8112(6) 0.045(3) Uani 1 1 d . U . . .
C83 C 0.2466(5) 0.5683(12) 0.2754(7) 0.047(4) Uani 1 1 d . U . . .
H83 H 0.265853 0.542859 0.290365 0.056 Uiso 1 1 calc R U . . .
C167 C 0.3531(5) 0.6444(10) 0.7725(6) 0.043(4) Uani 1 1 d D . . . .
C21 C 0.3778(5) 0.7785(10) 0.1753(6) 0.0372(14) Uani 1 1 d . U . . .
C85 C 0.4927(6) 0.5383(12) 0.7720(8) 0.054(4) Uani 1 1 d . U . . .
H85 H 0.513455 0.516987 0.758200 0.064 Uiso 1 1 calc R U . . .
C171 C 0.4955(6) 0.5829(13) 0.8107(8) 0.056(4) Uani 1 1 d . U . . .
H171 H 0.518287 0.590506 0.825083 0.067 Uiso 1 1 calc R U . . .
C173 C 0.1978(4) 0.3347(11) 0.6970(7) 0.081(3) Uani 1 1 d G . . . .
C177 C 0.1709(5) 0.3847(9) 0.7079(6) 0.081(3) Uani 1 1 d G . . . .
H177 H 0.175002 0.421057 0.731447 0.097 Uiso 1 1 calc R U . . .
C43 C 0.1381(5) 0.3816(10) 0.6843(7) 0.081(3) Uani 1 1 d G . . . .
H43 H 0.119756 0.415780 0.691680 0.097 Uiso 1 1 calc R U . . .
C179 C 0.1322(4) 0.3284(11) 0.6498(7) 0.081(3) Uani 1 1 d G . . . .
H179 H 0.109734 0.326261 0.633622 0.097 Uiso 1 1 calc R U . . .
C89 C 0.1590(5) 0.2784(9) 0.6389(6) 0.081(3) Uani 1 1 d G . . . .
H89 H 0.154957 0.242018 0.615331 0.097 Uiso 1 1 calc R U . . .
C169 C 0.1918(5) 0.2815(10) 0.6625(7) 0.081(3) Uani 1 1 d G . . . .
H169 H 0.210204 0.247294 0.655097 0.097 Uiso 1 1 calc R U . . .
C87 C 0.3965(5) 0.6374(14) 0.8337(6) 0.051(5) Uani 1 1 d . . . . .
H87A H 0.396668 0.629392 0.868506 0.061 Uiso 1 1 calc R U . . .
H87B H 0.398114 0.690685 0.827831 0.061 Uiso 1 1 calc R U . . .
C175 C 0.2360(9) 0.3462(17) 0.7185(11) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.249995 0.301134 0.715149 0.121 Uiso 1 1 calc R U . . .
H17B H 0.233936 0.358751 0.752301 0.121 Uiso 1 1 calc R U . . .
H17C H 0.248095 0.386115 0.701640 0.121 Uiso 1 1 calc R U . . .
C11 C 0.3208(9) 0.3782(19) 0.3095(11) 0.084(8) Uani 1 1 d . . . . .
H11E H 0.301185 0.413815 0.310306 0.126 Uiso 1 1 calc R U . . .
H11F H 0.313132 0.334655 0.291860 0.126 Uiso 1 1 calc R U . . .
H11G H 0.341726 0.399970 0.293851 0.126 Uiso 1 1 calc R U . . .
I11 I 0.11170(8) 0.68026(16) 0.92539(9) 0.1082(8) Uani 1 1 d . . . . .
C45 C 0.0172(5) 0.8351(11) 0.6487(8) 0.053(5) Uani 1 1 d D . . . .
C181 C 0.1120(5) 0.7428(9) 0.8640(5) 0.080(6) Uani 1 1 d G U . . .
C91 C 0.1364(4) 0.8002(10) 0.8631(6) 0.085(6) Uani 1 1 d G U . . .
H91 H 0.150666 0.810530 0.890422 0.102 Uiso 1 1 calc R U . . .
C183 C 0.1401(4) 0.8424(8) 0.8223(7) 0.079(6) Uani 1 1 d G U . . .
H183 H 0.156846 0.881632 0.821708 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1193(4) 0.8272(8) 0.7824(6) 0.069(5) Uani 1 1 d G U . . .
C185 C 0.0948(3) 0.7699(8) 0.7833(5) 0.058(4) Uani 1 1 d G U . . .
H185 H 0.080588 0.759496 0.755960 0.070 Uiso 1 1 calc R U . . .
C93 C 0.0911(4) 0.7276(8) 0.8241(6) 0.063(4) Uani 1 1 d G U . . .
C187 C 0.3589(5) 0.5714(9) 0.6373(6) 0.043(4) Uani 1 1 d D . . . .
C47 C 0.2804(6) 1.1209(13) 0.5049(9) 0.057(4) Uani 0.5 1 d G U P . .
H47 H 0.303675 1.112253 0.492277 0.068 Uiso 0.5 1 calc R U P . .
C189 C 0.2521(8) 1.1381(13) 0.4746(6) 0.057(4) Uani 0.5 1 d G U P . .
C95 C 0.2180(7) 1.1507(12) 0.4931(8) 0.057(4) Uani 0.5 1 d G U P . .
H95 H 0.198667 1.162478 0.472433 0.068 Uiso 0.5 1 calc R U P . .
C191 C 0.2124(6) 1.1462(13) 0.5419(9) 0.057(4) Uani 0.5 1 d G U P . .
H191 H 0.189137 1.154828 0.554519 0.068 Uiso 0.5 1 calc R U P . .
C3 C 0.2407(8) 1.1290(13) 0.5722(6) 0.057(4) Uani 0.5 1 d G U P . .
H3 H 0.236876 1.125892 0.605485 0.068 Uiso 0.5 1 calc R U P . .
C193 C 0.2748(7) 1.1164(13) 0.5537(8) 0.057(4) Uani 0.5 1 d G U P . .
H193 H 0.294145 1.104604 0.574365 0.068 Uiso 0.5 1 calc R U P . .
C97 C 0.2560(15) 1.1433(19) 0.4265(15) 0.057(4) Uani 0.5 1 d . U P . .
H97A H 0.281318 1.151595 0.418915 0.086 Uiso 0.5 1 calc R U P . .
H97B H 0.241553 1.184199 0.414557 0.086 Uiso 0.5 1 calc R U P . .
H97C H 0.247879 1.097710 0.411554 0.086 Uiso 0.5 1 calc R U P . .
C195 C 0.5133(15) 0.795(3) 0.4897(17) 0.071(6) Uani 0.5 1 d . . P A -1
H19A H 0.515042 0.771227 0.520912 0.106 Uiso 0.5 1 calc R U P A -1
H19B H 0.536326 0.790267 0.473118 0.106 Uiso 0.5 1 calc R U P A -1
H19C H 0.494440 0.770891 0.470863 0.106 Uiso 0.5 1 calc R U P A -1
C49 C -0.018(3) 0.893(5) 0.527(3) 0.081(15) Uiso 0.2 1 d DG . P B -1
H49 H -0.024951 0.866861 0.555189 0.098 Uiso 0.2 1 calc R U P B -1
C197 C 0.002(3) 0.857(4) 0.492(3) 0.081(15) Uiso 0.2 1 d DG . P B -1
C99 C 0.012(3) 0.894(5) 0.452(3) 0.081(15) Uiso 0.2 1 d DG . P B -1
H99 H 0.025414 0.870101 0.427607 0.098 Uiso 0.2 1 calc R U P B -1
C199 C 0.003(3) 0.968(5) 0.446(3) 0.081(15) Uiso 0.2 1 d G . P B -1
H199 H 0.010101 0.993461 0.418275 0.098 Uiso 0.2 1 calc R U P B -1
C25 C -0.017(3) 1.003(4) 0.481(3) 0.081(15) Uiso 0.2 1 d G . P B -1
H25 H -0.022739 1.053523 0.477400 0.098 Uiso 0.2 1 calc R U P B -1
C201 C -0.027(3) 0.966(5) 0.522(3) 0.081(15) Uiso 0.2 1 d G . P B -1
H201 H -0.040265 0.990224 0.545858 0.098 Uiso 0.2 1 calc R U P B -1
C101 C 0.011(5) 0.779(4) 0.498(5) 0.081(15) Uiso 0.1 1 d D . P B -1
H10C H 0.021299 0.757006 0.525474 0.122 Uiso 0.2 1 d R U P B -1
H10D H -0.011501 0.753906 0.490434 0.122 Uiso 0.2 1 d R U P B -1
H10E H 0.026739 0.774086 0.471314 0.122 Uiso 0.2 1 d R U P B -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
I1 C20 2.096(17) . ?
I4 C35 2.088(7) . ?
I6 C21 2.093(17) . ?
I8 C8 2.100(16) . ?
I10 C109 2.127(16) . ?
I12 C146 2.096(18) . ?
I3 C90 2.072(18) . ?
I7 C24 2.089(19) . ?
I2 C172 2.059(10) . ?
I9 C27 2.09(2) . ?
Br1 C62 1.918(17) . ?
Br4 C68 1.892(18) . ?
I5 C57 2.07(3) . ?
Br6 C137 1.906(19) . ?
Br8 C54 1.905(16) . ?
Br10 C147 1.907(19) . ?
Br12 C37 1.916(17) . ?
Br3 C2 1.91(2) . ?
Br7 C142 1.919(19) . ?
Br2 C118 1.932(17) . ?
Br9 C107 1.888(17) . ?
Br5 C160 1.91(2) . ?
Br11 C56 1.89(2) . ?
O1 C10 1.32(2) . ?
O1 C58 1.45(2) . ?
O4 C4 1.37(2) . ?
O4 C186 1.41(2) . ?
O6 C190 1.40(2) . ?
O6 C75 1.35(2) . ?
O8 C42 1.38(2) . ?
O8 C110 1.449(18) . ?
O10 C154 1.486(19) . ?
O10 C81 1.37(2) . ?
O12 C81 1.18(2) . ?
O14 C161 1.427(19) . ?
O14 C41 1.33(2) . ?
O16 C42 1.19(2) . ?
O18 C5 1.21(2) . ?
O20 C10 1.19(2) . ?
O22 C75 1.20(2) . ?
O24 C1 1.33(2) . ?
O24 C105 1.45(2) . ?
C1 C66 1.512(18) . ?
C1 O9 1.19(2) . ?
C4 O19 1.18(2) . ?
C4 C162 1.520(17) . ?
O3 C164 1.47(2) . ?
O3 C187 1.30(2) . ?
C6 C122 1.48(3) . ?
C6 C200 1.41(3) . ?
C6 C159 1.40(3) . ?
O13 C22 1.20(2) . ?
O7 C187 1.21(2) . ?
O15 C41 1.21(2) . ?
O2 C45 1.16(2) . ?
C8 C36 1.38(2) . ?
C8 C131 1.41(3) . ?
C10 C19 1.509(16) . ?
C12 H12 0.9500 . ?
C12 C64 1.43(3) . ?
C12 C33 1.41(3) . ?
C14 C38 1.40(2) . ?
C14 C140 1.40(2) . ?
C14 C145 1.48(2) . ?
C18 H18 0.9500 . ?
C18 C50 1.40(3) . ?
C18 C188 1.39(3) . ?
C20 C70 1.40(2) . ?
C20 C82 1.35(3) . ?
C22 C200 1.502(17) . ?
C22 O21 1.34(3) . ?
O17 C115 1.45(3) . ?
O17 C45 1.37(2) . ?
C24 C92 1.44(3) . ?
C24 C188 1.38(2) . ?
C26 H26 0.9500 . ?
C26 C38 1.39(2) . ?
C26 C62 1.39(2) . ?
C28 C66 1.39(3) . ?
C28 C180 1.51(2) . ?
C28 C9 1.38(3) . ?
C30 C46 1.42(2) . ?
C30 C128 1.45(2) . ?
C30 C163 1.42(3) . ?
C32 C166 1.40(3) . ?
C32 C33 1.39(2) . ?
C32 C5 1.497(16) . ?
C34 C154 1.50(3) . ?
C34 C163 1.37(3) . ?
C34 C21 1.38(2) . ?
C36 C138 1.41(2) . ?
C36 C105 1.48(2) . ?
C38 C81 1.499(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C29 1.50(2) . ?
C40 O11 1.49(2) . ?
C42 C17 1.505(17) . ?
C44 H44 0.9500 . ?
C44 C124 1.40(3) . ?
C44 C146 1.37(3) . ?
C46 H46 0.9500 . ?
C46 C104 1.39(3) . ?
C48 C50 1.48(3) . ?
C48 C60 1.37(3) . ?
C48 C148 1.44(2) . ?
C50 C196 1.39(3) . ?
C52 C58 1.54(2) . ?
C52 C94 1.41(2) . ?
C52 C146 1.37(2) . ?
C54 C136 1.35(2) . ?
C54 C13 1.39(2) . ?
C56 C143 1.35(3) . ?
C56 C83 1.42(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C29 1.42(2) . ?
C62 C51 1.35(3) . ?
C64 H64 0.9500 . ?
C64 C142 1.34(3) . ?
C66 C152 1.39(3) . ?
C68 C156 1.34(3) . ?
C68 C79 1.40(3) . ?
C70 C133 1.40(2) . ?
C70 C161 1.49(2) . ?
C72 H72 0.9500 . ?
C72 C192 1.42(2) . ?
C72 C147 1.41(3) . ?
C74 C96 1.37(3) . ?
C74 C178 1.53(2) . ?
C74 C85 1.41(3) . ?
C76 C86 1.37(3) . ?
C76 C130 1.44(3) . ?
C76 C182 1.52(2) . ?
C78 H78 0.9500 . ?
C78 C202 1.35(4) . ?
C78 C55 1.42(4) . ?
C80 H80 0.9500 . ?
C80 C106 1.39(3) . ?
C80 C2 1.34(3) . ?
C82 H82 0.9500 . ?
C82 C198 1.40(3) . ?
C86 C156 1.40(2) . ?
C86 C41 1.504(16) . ?
C88 C114 1.50(2) . ?
C88 C126 1.38(3) . ?
C88 C135 1.39(2) . ?
C90 C113 1.35(3) . ?
C90 C29 1.41(2) . ?
C92 H92 0.9500 . ?
C92 C196 1.34(3) . ?
C94 H94 0.9500 . ?
C94 C128 1.38(2) . ?
C96 H96 0.9500 . ?
C96 C165 1.31(3) . ?
C100 H100 0.9500 . ?
C100 C129 1.38(3) . ?
C100 C73 1.36(2) . ?
C102 C186 1.50(2) . ?
C102 C109 1.40(2) . ?
C102 C127 1.40(2) . ?
C104 H104 0.9500 . ?
C104 C21 1.40(3) . ?
C106 H106 0.9500 . ?
C106 C182 1.38(2) . ?
C108 H108 0.9500 . ?
C108 C122 1.40(3) . ?
C108 C150 1.36(3) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C84 1.543(19) . ?
C112 C138 1.37(2) . ?
C112 C98 1.517(19) . ?
C112 C141 1.39(2) . ?
C114 C192 1.40(3) . ?
C114 C153 1.40(3) . ?
C118 C132 1.37(3) . ?
C118 C158 1.38(3) . ?
C120 H120 0.9500 . ?
C120 C71 1.36(2) . ?
C120 C83 1.38(3) . ?
C122 C194 1.41(3) . ?
C124 H124 0.9500 . ?
C124 C128 1.39(3) . ?
C126 H126 0.9500 . ?
C126 C158 1.40(3) . ?
C130 H130 0.9500 . ?
C130 C79 1.38(3) . ?
C132 H132 0.9500 . ?
C132 C135 1.38(3) . ?
C134 C71 1.42(2) . ?
C134 C143 1.38(2) . ?
C134 C75 1.498(18) . ?
C136 H136 0.9500 . ?
C136 C19 1.43(2) . ?
C138 H138 0.9500 . ?
C140 H140 0.9500 . ?
C140 C51 1.38(3) . ?
C142 C166 1.37(3) . ?
C144 H144 0.9500 . ?
C144 C162 1.38(2) . ?
C144 C2 1.38(3) . ?
C148 H148 0.9500 . ?
C148 C113 1.39(3) . ?
C150 H150 0.9500 . ?
C150 C37 1.39(3) . ?
C152 H152 0.9500 . ?
C152 C160 1.36(3) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C156 H156 0.9500 . ?
C158 H158 0.9500 . ?
C160 C103 1.38(3) . ?
C162 C182 1.39(2) . ?
C164 H16A 0.9900 . ?
C164 H16B 0.9900 . ?
C164 C174 1.47(3) . ?
C166 H166 0.9500 . ?
O5 C167 1.387(19) . ?
O5 C87 1.42(2) . ?
C168 H168 0.9500 . ?
C168 C170 1.3900 . ?
C168 C178 1.3900 . ?
C170 H170 0.9500 . ?
C170 C172 1.3900 . ?
C172 C174 1.3900 . ?
C174 C176 1.3900 . ?
C176 H176 0.9500 . ?
C176 C178 1.3900 . ?
C180 C65 1.42(2) . ?
C180 C17 1.36(2) . ?
C184 H184 0.9500 . ?
C184 C63 1.47(3) . ?
C184 C157 1.49(5) . ?
C186 H18A 0.9900 . ?
C186 H18B 0.9900 . ?
C188 C190 1.51(2) . ?
C190 H190 0.9500 . ?
C192 C187 1.507(18) . ?
C194 C117 1.39(3) . ?
C194 C45 1.536(17) . ?
C196 H196 0.9500 . ?
C198 H198 0.9500 . ?
C198 C67 1.40(2) . ?
C200 C203 1.39(3) . ?
C202 H202 0.9500 . ?
C202 C111 1.33(4) . ?
C203 H203 0.9500 . ?
C203 C137 1.42(3) . ?
C51 H51 0.9500 . ?
C103 H103 0.9500 . ?
C103 C9 1.36(3) . ?
C13 H13 0.9500 . ?
C13 C149 1.41(3) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C111 1.38(3) . ?
C53 C139 1.40(4) . ?
C107 C7 1.43(3) . ?
C107 C69 1.35(3) . ?
C27 C165 1.46(3) . ?
C27 C171 1.41(4) . ?
C109 C129 1.37(3) . ?
C55 H55 0.9500 . ?
C55 C139 1.35(3) . ?
C111 H111 0.9500 . ?
C7 H7 0.9500 . ?
C7 C17 1.40(2) . ?
C113 H113 0.9500 . ?
C57 C125 1.49(3) . ?
C57 C157 1.28(5) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C125 1.45(4) . ?
C117 H117 0.9500 . ?
C117 C37 1.36(3) . ?
C59 C119 1.3900 . ?
C59 C123 1.3900 . ?
C59 C195 1.47(6) . ?
C119 H119 0.9500 . ?
C119 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C123 1.3900 . ?
C123 H123 0.9500 . ?
C31 H31 0.9500 . ?
C31 C125 1.38(4) . ?
C31 C63 1.37(4) . ?
C63 C23 1.50(3) . ?
O21 C39 1.43(3) . ?
C127 H127 0.9500 . ?
C127 C73 1.39(2) . ?
C129 H129 0.9500 . ?
C65 H65 0.9500 . ?
C65 C69 1.39(3) . ?
C131 H131 0.9500 . ?
C131 C141 1.38(2) . ?
C33 C71 1.51(2) . ?
C133 H133 0.9500 . ?
C133 C67 1.41(2) . ?
C67 C73 1.49(2) . ?
C135 C167 1.498(18) . ?
C137 C151 1.37(3) . ?
C69 H69 0.9500 . ?
C139 C11 1.50(4) . ?
C35 C16 1.3900 . ?
C35 C84 1.3900 . ?
C16 H16 0.9500 . ?
C16 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C98 1.3900 . ?
C98 C116 1.3900 . ?
C116 C84 1.3900 . ?
C141 H141 0.9500 . ?
C143 H143 0.9500 . ?
C9 H9 0.9500 . ?
C145 C149 1.42(2) . ?
C145 C19 1.39(2) . ?
C147 C77 1.33(3) . ?
C149 H149 0.9500 . ?
C151 H151 0.9500 . ?
C151 C159 1.35(3) . ?
C153 H153 0.9500 . ?
C153 C77 1.43(3) . ?
C77 H77 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C93 1.43(3) . ?
C157 H157 0.9500 . ?
C79 H79 0.9500 . ?
C159 H159 0.9500 . ?
O11 C5 1.33(2) . ?
O23 C167 1.22(2) . ?
C161 H161 0.9500 . ?
C163 H163 0.9500 . ?
C165 C87 1.56(3) . ?
C83 H83 0.9500 . ?
C85 H85 0.9500 . ?
C85 C171 1.36(3) . ?
C171 H171 0.9500 . ?
C173 C177 1.3900 . ?
C173 C169 1.3900 . ?
C173 C175 1.56(4) . ?
C177 H177 0.9500 . ?
C177 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C169 1.3900 . ?
C169 H169 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
I11 C181 2.070(14) . ?
C181 C91 1.3900 . ?
C181 C93 1.3900 . ?
C91 H91 0.9500 . ?
C91 C183 1.3900 . ?
C183 H183 0.9500 . ?
C183 C23 1.3900 . ?
C23 C185 1.3900 . ?
C185 H185 0.9500 . ?
C185 C93 1.3900 . ?
C47 H47 0.9500 . ?
C47 C189 1.3900 . ?
C47 C193 1.3900 . ?
C189 C95 1.3900 . ?
C189 C97 1.36(5) . ?
C95 H95 0.9500 . ?
C95 C191 1.3900 . ?
C191 H191 0.9500 . ?
C191 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C193 1.3900 . ?
C193 H193 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C197 1.3900 . ?
C49 C201 1.3900 . ?
C197 C99 1.3900 . ?
C197 C101 1.48(3) . ?
C99 H99 0.9500 . ?
C99 C199 1.3900 . ?
C199 H199 0.9500 . ?
C199 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C201 1.3900 . ?
C201 H201 0.9500 . ?
C101 H10C 0.9601 . ?
C101 H10D 0.9602 . ?
C101 H10E 0.9600 . ?

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
C10 O1 C58 117.7(13) . . ?
C4 O4 C186 118.5(13) . . ?
C75 O6 C190 117.8(14) . . ?
C42 O8 C110 116.8(12) . . ?
C81 O10 C154 113.1(14) . . ?
C41 O14 C161 117.6(12) . . ?
C1 O24 C105 116.6(14) . . ?
O24 C1 C66 111.6(15) . . ?
O9 C1 O24 124.0(17) . . ?
O9 C1 C66 124.3(17) . . ?
O4 C4 C162 110.9(14) . . ?
O19 C4 O4 121.0(16) . . ?
O19 C4 C162 128.1(17) . . ?
C187 O3 C164 117.8(15) . . ?
C200 C6 C122 122.4(16) . . ?
C159 C6 C122 120.5(17) . . ?
C159 C6 C200 117.0(16) . . ?
C36 C8 I8 120.1(12) . . ?
C36 C8 C131 121.5(15) . . ?
C131 C8 I8 118.2(12) . . ?
O1 C10 C19 112.6(14) . . ?
O20 C10 O1 122.1(14) . . ?
O20 C10 C19 125.2(16) . . ?
C64 C12 H12 119.5 . . ?
C33 C12 H12 119.5 . . ?
C33 C12 C64 121.0(18) . . ?
C38 C14 C145 124.9(14) . . ?
C140 C14 C38 117.6(15) . . ?
C140 C14 C145 117.5(14) . . ?
C50 C18 H18 118.7 . . ?
C188 C18 H18 118.7 . . ?
C188 C18 C50 122.7(17) . . ?
C70 C20 I1 119.3(12) . . ?
C82 C20 I1 118.3(12) . . ?
C82 C20 C70 122.2(16) . . ?
O13 C22 C200 123.4(19) . . ?
O13 C22 O21 124.9(15) . . ?
O21 C22 C200 111.7(16) . . ?
C45 O17 C115 115.5(16) . . ?
C92 C24 I7 120.2(13) . . ?
C188 C24 I7 121.9(15) . . ?
C188 C24 C92 117.9(18) . . ?
C38 C26 H26 120.6 . . ?
C38 C26 C62 118.9(15) . . ?
C62 C26 H26 120.6 . . ?
C66 C28 C180 121.7(16) . . ?
C9 C28 C66 117.0(17) . . ?
C9 C28 C180 121.1(18) . . ?
C46 C30 C128 122.8(16) . . ?
C46 C30 C163 116.7(15) . . ?
C163 C30 C128 120.5(14) . . ?
C166 C32 C5 119.2(15) . . ?
C33 C32 C166 120.2(15) . . ?
C33 C32 C5 120.6(15) . . ?
C163 C34 C154 120.1(14) . . ?
C163 C34 C21 118.6(17) . . ?
C21 C34 C154 121.4(16) . . ?
C8 C36 C138 117.6(15) . . ?
C8 C36 C105 121.6(16) . . ?
C138 C36 C105 120.7(15) . . ?
C14 C38 C81 120.3(15) . . ?
C26 C38 C14 120.3(14) . . ?
C26 C38 C81 119.3(15) . . ?
H40A C40 H40B 108.1 . . ?
C29 C40 H40A 109.6 . . ?
C29 C40 H40B 109.6 . . ?
O11 C40 H40A 109.6 . . ?
O11 C40 H40B 109.6 . . ?
O11 C40 C29 110.3(15) . . ?
O8 C42 C17 109.6(14) . . ?
O16 C42 O8 124.2(14) . . ?
O16 C42 C17 126.2(15) . . ?
C124 C44 H44 120.2 . . ?
C146 C44 H44 120.2 . . ?
C146 C44 C124 119.7(16) . . ?
C30 C46 H46 119.9 . . ?
C104 C46 C30 120.3(17) . . ?
C104 C46 H46 119.9 . . ?
C60 C48 C50 120.2(15) . . ?
C60 C48 C148 118.5(17) . . ?
C148 C48 C50 121.4(15) . . ?
C18 C50 C48 120.3(17) . . ?
C196 C50 C18 117.2(19) . . ?
C196 C50 C48 122.4(17) . . ?
C94 C52 C58 119.9(14) . . ?
C146 C52 C58 120.7(15) . . ?
C146 C52 C94 119.4(15) . . ?
C136 C54 Br8 117.6(13) . . ?
C136 C54 C13 123.5(15) . . ?
C13 C54 Br8 118.9(12) . . ?
C143 C56 Br11 121.2(14) . . ?
C143 C56 C83 122.4(19) . . ?
C83 C56 Br11 116.3(14) . . ?
O1 C58 C52 112.5(13) . . ?
O1 C58 H58A 109.1 . . ?
O1 C58 H58B 109.1 . . ?
C52 C58 H58A 109.1 . . ?
C52 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C48 C60 H60 118.2 . . ?
C48 C60 C29 123.6(16) . . ?
C29 C60 H60 118.2 . . ?
C26 C62 Br1 118.3(12) . . ?
C51 C62 Br1 119.1(13) . . ?
C51 C62 C26 122.5(16) . . ?
C12 C64 H64 121.3 . . ?
C142 C64 C12 117.4(18) . . ?
C142 C64 H64 121.3 . . ?
C28 C66 C1 121.4(15) . . ?
C152 C66 C1 119.1(17) . . ?
C152 C66 C28 119.4(16) . . ?
C156 C68 Br4 121.4(14) . . ?
C156 C68 C79 121.4(17) . . ?
C79 C68 Br4 117.2(14) . . ?
C20 C70 C161 122.8(15) . . ?
C133 C70 C20 116.6(15) . . ?
C133 C70 C161 120.5(14) . . ?
C192 C72 H72 121.0 . . ?
C147 C72 H72 121.0 . . ?
C147 C72 C192 117.9(17) . . ?
C96 C74 C178 122.2(16) . . ?
C96 C74 C85 119(2) . . ?
C85 C74 C178 118.4(18) . . ?
C86 C76 C130 118.1(16) . . ?
C86 C76 C182 126.7(16) . . ?
C130 C76 C182 115.1(16) . . ?
C202 C78 H78 120.5 . . ?
C202 C78 C55 119(2) . . ?
C55 C78 H78 120.5 . . ?
C106 C80 H80 120.4 . . ?
C2 C80 H80 120.4 . . ?
C2 C80 C106 119.3(18) . . ?
C20 C82 H82 119.4 . . ?
C20 C82 C198 121.1(15) . . ?
C198 C82 H82 119.4 . . ?
C76 C86 C156 121.3(14) . . ?
C76 C86 C41 120.3(14) . . ?
C156 C86 C41 118.3(15) . . ?
C126 C88 C114 116.4(15) . . ?
C126 C88 C135 119.3(16) . . ?
C135 C88 C114 124.3(16) . . ?
C113 C90 I3 119.5(13) . . ?
C113 C90 C29 120.0(17) . . ?
C29 C90 I3 120.4(14) . . ?
C24 C92 H92 119.1 . . ?
C196 C92 C24 121.8(18) . . ?
C196 C92 H92 119.1 . . ?
C52 C94 H94 119.1 . . ?
C128 C94 C52 121.9(15) . . ?
C128 C94 H94 119.1 . . ?
C74 C96 H96 117.3 . . ?
C165 C96 C74 125.4(19) . . ?
C165 C96 H96 117.3 . . ?
C129 C100 H100 120.5 . . ?
C73 C100 H100 120.5 . . ?
C73 C100 C129 119.1(16) . . ?
C109 C102 C186 122.6(16) . . ?
C109 C102 C127 116.5(15) . . ?
C127 C102 C186 120.8(16) . . ?
C46 C104 H104 120.1 . . ?
C46 C104 C21 119.9(15) . . ?
C21 C104 H104 120.1 . . ?
C80 C106 H106 119.6 . . ?
C182 C106 C80 120.7(18) . . ?
C182 C106 H106 119.6 . . ?
C122 C108 H108 119.2 . . ?
C150 C108 H108 119.2 . . ?
C150 C108 C122 121.6(17) . . ?
O8 C110 H11C 109.2 . . ?
O8 C110 H11D 109.2 . . ?
O8 C110 C84 111.9(13) . . ?
H11C C110 H11D 107.9 . . ?
C84 C110 H11C 109.2 . . ?
C84 C110 H11D 109.2 . . ?
C138 C112 C98 118.3(15) . . ?
C138 C112 C141 120.6(17) . . ?
C141 C112 C98 121.0(14) . . ?
C192 C114 C88 124.1(17) . . ?
C153 C114 C88 117.1(17) . . ?
C153 C114 C192 118.7(16) . . ?
C132 C118 Br2 117.1(14) . . ?
C132 C118 C158 122.7(17) . . ?
C158 C118 Br2 119.9(15) . . ?
C71 C120 H120 118.5 . . ?
C71 C120 C83 123.0(15) . . ?
C83 C120 H120 118.5 . . ?
C108 C122 C6 119.0(16) . . ?
C108 C122 C194 116.6(17) . . ?
C194 C122 C6 124.1(15) . . ?
C44 C124 H124 119.1 . . ?
C128 C124 C44 121.7(17) . . ?
C128 C124 H124 119.1 . . ?
C88 C126 H126 119.9 . . ?
C88 C126 C158 120.2(16) . . ?
C158 C126 H126 119.9 . . ?
C94 C128 C30 118.3(15) . . ?
C94 C128 C124 117.1(16) . . ?
C124 C128 C30 124.5(16) . . ?
C76 C130 H130 120.2 . . ?
C79 C130 C76 119.6(17) . . ?
C79 C130 H130 120.2 . . ?
C118 C132 H132 120.9 . . ?
C118 C132 C135 118.1(17) . . ?
C135 C132 H132 120.9 . . ?
C71 C134 C75 122.0(15) . . ?
C143 C134 C71 118.6(15) . . ?
C143 C134 C75 119.5(14) . . ?
C54 C136 H136 121.2 . . ?
C54 C136 C19 117.6(14) . . ?
C19 C136 H136 121.2 . . ?
C36 C138 H138 119.5 . . ?
C112 C138 C36 120.9(16) . . ?
C112 C138 H138 119.5 . . ?
C14 C140 H140 118.8 . . ?
C51 C140 C14 122.5(15) . . ?
C51 C140 H140 118.8 . . ?
C64 C142 Br7 118.6(15) . . ?
C64 C142 C166 123.9(19) . . ?
C166 C142 Br7 117.5(16) . . ?
C162 C144 H144 121.5 . . ?
C2 C144 H144 121.5 . . ?
C2 C144 C162 116.9(19) . . ?
C44 C146 I12 118.4(13) . . ?
C52 C146 I12 121.5(13) . . ?
C52 C146 C44 120.1(17) . . ?
C48 C148 H148 121.4 . . ?
C113 C148 C48 117.2(17) . . ?
C113 C148 H148 121.4 . . ?
C108 C150 H150 120.3 . . ?
C108 C150 C37 119.4(16) . . ?
C37 C150 H150 120.3 . . ?
C66 C152 H152 119.9 . . ?
C160 C152 C66 120.3(18) . . ?
C160 C152 H152 119.9 . . ?
O10 C154 C34 113.4(15) . . ?
O10 C154 H15A 108.9 . . ?
O10 C154 H15B 108.9 . . ?
C34 C154 H15A 108.9 . . ?
C34 C154 H15B 108.9 . . ?
H15A C154 H15B 107.7 . . ?
C68 C156 C86 120.1(16) . . ?
C68 C156 H156 119.9 . . ?
C86 C156 H156 119.9 . . ?
C118 C158 C126 118.1(17) . . ?
C118 C158 H158 121.0 . . ?
C126 C158 H158 121.0 . . ?
C152 C160 Br5 120.0(18) . . ?
C152 C160 C103 121.8(19) . . ?
C103 C160 Br5 118.0(16) . . ?
C144 C162 C4 118.6(16) . . ?
C144 C162 C182 122.5(16) . . ?
C182 C162 C4 118.9(14) . . ?
O3 C164 H16A 108.9 . . ?
O3 C164 H16B 108.9 . . ?
O3 C164 C174 113.5(16) . . ?
H16A C164 H16B 107.7 . . ?
C174 C164 H16A 108.9 . . ?
C174 C164 H16B 108.9 . . ?
C32 C166 H166 120.4 . . ?
C142 C166 C32 119.2(18) . . ?
C142 C166 H166 120.4 . . ?
C167 O5 C87 114.4(14) . . ?
C170 C168 H168 120.0 . . ?
C170 C168 C178 120.0 . . ?
C178 C168 H168 120.0 . . ?
C168 C170 H170 120.0 . . ?
C172 C170 C168 120.0 . . ?
C172 C170 H170 120.0 . . ?
C170 C172 I2 118.1(7) . . ?
C170 C172 C174 120.0 . . ?
C174 C172 I2 121.2(7) . . ?
C172 C174 C164 122.6(10) . . ?
C172 C174 C176 120.0 . . ?
C176 C174 C164 117.2(10) . . ?
C174 C176 H176 120.0 . . ?
C178 C176 C174 120.0 . . ?
C178 C176 H176 120.0 . . ?
C168 C178 C74 122.4(10) . . ?
C176 C178 C74 117.5(10) . . ?
C176 C178 C168 120.0 . . ?
C65 C180 C28 114.3(15) . . ?
C17 C180 C28 126.3(16) . . ?
C17 C180 C65 119.1(15) . . ?
C106 C182 C76 116.0(16) . . ?
C106 C182 C162 117.4(15) . . ?
C162 C182 C76 126.5(15) . . ?
C63 C184 H184 125.4 . . ?
C63 C184 C157 109(3) . . ?
C157 C184 H184 125.4 . . ?
O4 C186 C102 113.4(15) . . ?
O4 C186 H18A 108.9 . . ?
O4 C186 H18B 108.9 . . ?
C102 C186 H18A 108.9 . . ?
C102 C186 H18B 108.9 . . ?
H18A C186 H18B 107.7 . . ?
C18 C188 C190 118.7(16) . . ?
C24 C188 C18 119.1(17) . . ?
C24 C188 C190 122.2(17) . . ?
O6 C190 C188 115.9(15) . . ?
O6 C190 H190 122.1 . . ?
C188 C190 H190 122.1 . . ?
C72 C192 C187 117.0(16) . . ?
C114 C192 C72 119.8(16) . . ?
C114 C192 C187 123.0(16) . . ?
C122 C194 C45 117.1(17) . . ?
C117 C194 C122 122.4(16) . . ?
C117 C194 C45 120.2(17) . . ?
C50 C196 H196 119.4 . . ?
C92 C196 C50 121.2(19) . . ?
C92 C196 H196 119.4 . . ?
C82 C198 H198 120.3 . . ?
C82 C198 C67 119.4(15) . . ?
C67 C198 H198 120.3 . . ?
C6 C200 C22 123.0(17) . . ?
C203 C200 C6 119.9(15) . . ?
C203 C200 C22 117.0(17) . . ?
C78 C202 H202 119.9 . . ?
C111 C202 C78 120(3) . . ?
C111 C202 H202 119.9 . . ?
C200 C203 H203 120.5 . . ?
C200 C203 C137 118.9(17) . . ?
C137 C203 H203 120.5 . . ?
C62 C51 C140 118.1(17) . . ?
C62 C51 H51 121.0 . . ?
C140 C51 H51 121.0 . . ?
C160 C103 H103 121.7 . . ?
C9 C103 C160 117(2) . . ?
C9 C103 H103 121.7 . . ?
C54 C13 H13 120.8 . . ?
C54 C13 C149 118.4(15) . . ?
C149 C13 H13 120.8 . . ?
O24 C105 C36 114.0(14) . . ?
O24 C105 H10A 108.7 . . ?
O24 C105 H10B 108.7 . . ?
C36 C105 H10A 108.7 . . ?
C36 C105 H10B 108.7 . . ?
H10A C105 H10B 107.6 . . ?
C111 C53 H53 119.8 . . ?
C111 C53 C139 120(2) . . ?
C139 C53 H53 119.8 . . ?
C7 C107 Br9 116.8(13) . . ?
C69 C107 Br9 121.6(15) . . ?
C69 C107 C7 121.6(16) . . ?
C165 C27 I9 120.6(17) . . ?
C171 C27 I9 120.2(15) . . ?
C171 C27 C165 119(2) . . ?
C102 C109 I10 120.2(12) . . ?
C129 C109 I10 119.0(12) . . ?
C129 C109 C102 120.8(15) . . ?
C78 C55 H55 119.0 . . ?
C139 C55 C78 122(3) . . ?
C139 C55 H55 119.0 . . ?
C202 C111 C53 121(3) . . ?
C202 C111 H111 119.3 . . ?
C53 C111 H111 119.3 . . ?
C107 C7 H7 120.6 . . ?
C17 C7 C107 118.8(16) . . ?
C17 C7 H7 120.6 . . ?
C90 C113 C148 123.9(16) . . ?
C90 C113 H113 118.0 . . ?
C148 C113 H113 118.0 . . ?
C125 C57 I5 120(2) . . ?
C157 C57 I5 122(2) . . ?
C157 C57 C125 118(3) . . ?
O17 C115 H11A 108.0 . . ?
O17 C115 H11B 108.0 . . ?
H11A C115 H11B 107.2 . . ?
C125 C115 O17 117(2) . . ?
C125 C115 H11A 108.0 . . ?
C125 C115 H11B 108.0 . . ?
C60 C29 C40 124.2(16) . . ?
C90 C29 C40 119.0(16) . . ?
C90 C29 C60 116.8(16) . . ?
C194 C117 H117 121.1 . . ?
C37 C117 C194 117.7(17) . . ?
C37 C117 H117 121.1 . . ?
C119 C59 C123 120.0 . . ?
C119 C59 C195 120(3) . . ?
C123 C59 C195 120(3) . . ?
C59 C119 H119 120.0 . . ?
C59 C119 C15 120.0 . . ?
C15 C119 H119 120.0 . . ?
C119 C15 H15 120.0 . . ?
C121 C15 C119 120.0 . . ?
C121 C15 H15 120.0 . . ?
C15 C121 H121 120.0 . . ?
C61 C121 C15 120.0 . . ?
C61 C121 H121 120.0 . . ?
C121 C61 H61 120.0 . . ?
C121 C61 C123 120.0 . . ?
C123 C61 H61 120.0 . . ?
C59 C123 H123 120.0 . . ?
C61 C123 C59 120.0 . . ?
C61 C123 H123 120.0 . . ?
C125 C31 H31 117.4 . . ?
C63 C31 H31 117.4 . . ?
C63 C31 C125 125(2) . . ?
C115 C125 C57 121(3) . . ?
C31 C125 C57 116(3) . . ?
C31 C125 C115 124(2) . . ?
C184 C63 C23 114(2) . . ?
C31 C63 C184 122(3) . . ?
C31 C63 C23 124.3(19) . . ?
C22 O21 C39 118.1(16) . . ?
C102 C127 H127 119.3 . . ?
C73 C127 C102 121.4(15) . . ?
C73 C127 H127 119.3 . . ?
C80 C2 Br3 119.9(17) . . ?
C80 C2 C144 123.1(18) . . ?
C144 C2 Br3 117.0(17) . . ?
C100 C129 H129 119.3 . . ?
C109 C129 C100 121.5(17) . . ?
C109 C129 H129 119.3 . . ?
C180 C65 H65 119.2 . . ?
C69 C65 C180 121.5(16) . . ?
C69 C65 H65 119.2 . . ?
C8 C131 H131 120.3 . . ?
C141 C131 C8 119.4(15) . . ?
C141 C131 H131 120.3 . . ?
C12 C33 C71 117.5(16) . . ?
C32 C33 C12 118.2(16) . . ?
C32 C33 C71 124.3(15) . . ?
C70 C133 H133 118.8 . . ?
C70 C133 C67 122.5(15) . . ?
C67 C133 H133 118.8 . . ?
C198 C67 C133 118.1(14) . . ?
C198 C67 C73 121.6(15) . . ?
C133 C67 C73 120.2(15) . . ?
C88 C135 C167 119.5(15) . . ?
C132 C135 C88 121.0(16) . . ?
C132 C135 C167 119.5(15) . . ?
C180 C17 C42 120.0(15) . . ?
C180 C17 C7 120.4(15) . . ?
C7 C17 C42 119.5(15) . . ?
C203 C137 Br6 116.7(14) . . ?
C151 C137 Br6 121.9(15) . . ?
C151 C137 C203 121.2(18) . . ?
C107 C69 C65 118.4(17) . . ?
C107 C69 H69 120.8 . . ?
C65 C69 H69 120.8 . . ?
C53 C139 C11 118(2) . . ?
C55 C139 C53 117(2) . . ?
C55 C139 C11 125(3) . . ?
C16 C35 I4 118.0(5) . . ?
C16 C35 C84 120.0 . . ?
C84 C35 I4 122.0(5) . . ?
C35 C16 H16 120.0 . . ?
C155 C16 C35 120.0 . . ?
C155 C16 H16 120.0 . . ?
C16 C155 H155 120.0 . . ?
C16 C155 C98 120.0 . . ?
C98 C155 H155 120.0 . . ?
C155 C98 C112 122.2(9) . . ?
C155 C98 C116 120.0 . . ?
C116 C98 C112 117.8(9) . . ?
C84 C116 C98 120.0 . . ?
C35 C84 C110 119.2(9) . . ?
C116 C84 C110 120.8(9) . . ?
C116 C84 C35 120.0 . . ?
C112 C141 H141 120.1 . . ?
C131 C141 C112 119.7(16) . . ?
C131 C141 H141 120.1 . . ?
C120 C71 C134 119.4(16) . . ?
C120 C71 C33 117.6(14) . . ?
C134 C71 C33 123.0(15) . . ?
C56 C143 C134 120.5(16) . . ?
C56 C143 H143 119.8 . . ?
C134 C143 H143 119.8 . . ?
C28 C9 H9 117.6 . . ?
C103 C9 C28 125(2) . . ?
C103 C9 H9 117.6 . . ?
C149 C145 C14 117.4(15) . . ?
C19 C145 C14 124.2(14) . . ?
C19 C145 C149 118.2(16) . . ?
C100 C73 C127 120.3(14) . . ?
C100 C73 C67 122.3(15) . . ?
C127 C73 C67 117.4(14) . . ?
C72 C147 Br10 117.1(16) . . ?
C77 C147 Br10 118.9(16) . . ?
C77 C147 C72 124.1(18) . . ?
C150 C37 Br12 119.6(15) . . ?
C117 C37 Br12 118.2(14) . . ?
C117 C37 C150 122.2(16) . . ?
C13 C149 C145 120.6(16) . . ?
C13 C149 H149 119.7 . . ?
C145 C149 H149 119.7 . . ?
O6 C75 C134 111.7(14) . . ?
O22 C75 O6 121.7(15) . . ?
O22 C75 C134 126.7(15) . . ?
C137 C151 H151 120.9 . . ?
C159 C151 C137 118.2(19) . . ?
C159 C151 H151 120.9 . . ?
C136 C19 C10 117.1(14) . . ?
C145 C19 C10 121.1(14) . . ?
C145 C19 C136 121.6(13) . . ?
C114 C153 H153 119.2 . . ?
C114 C153 C77 122(2) . . ?
C77 C153 H153 119.2 . . ?
C147 C77 C153 118(2) . . ?
C147 C77 H77 121.1 . . ?
C153 C77 H77 121.1 . . ?
O21 C39 H39A 108.1 . . ?
O21 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C93 C39 O21 117(2) . . ?
C93 C39 H39A 108.1 . . ?
C93 C39 H39B 108.1 . . ?
C184 C157 H157 115.3 . . ?
C57 C157 C184 129(2) . . ?
C57 C157 H157 115.3 . . ?
C68 C79 H79 120.4 . . ?
C130 C79 C68 119.2(17) . . ?
C130 C79 H79 120.4 . . ?
C6 C159 H159 117.7 . . ?
C151 C159 C6 124.6(18) . . ?
C151 C159 H159 117.7 . . ?
C5 O11 C40 115.5(14) . . ?
O18 C5 C32 124.1(15) . . ?
O18 C5 O11 124.7(14) . . ?
O11 C5 C32 111.1(13) . . ?
O14 C161 C70 113.5(13) . . ?
O14 C161 H161 123.3 . . ?
C70 C161 H161 123.3 . . ?
O10 C81 C38 108.3(14) . . ?
O12 C81 O10 125.5(14) . . ?
O12 C81 C38 126.1(16) . . ?
C30 C163 H163 118.4 . . ?
C34 C163 C30 123.2(15) . . ?
C34 C163 H163 118.4 . . ?
O14 C41 C86 112.2(13) . . ?
O15 C41 O14 122.1(13) . . ?
O15 C41 C86 125.4(15) . . ?
C96 C165 C27 116(2) . . ?
C96 C165 C87 125.6(17) . . ?
C27 C165 C87 117.7(18) . . ?
C56 C83 H83 122.0 . . ?
C120 C83 C56 116.1(17) . . ?
C120 C83 H83 122.0 . . ?
O5 C167 C135 110.2(13) . . ?
O23 C167 O5 121.0(15) . . ?
O23 C167 C135 128.7(15) . . ?
C34 C21 I6 120.7(14) . . ?
C34 C21 C104 121.1(16) . . ?
C104 C21 I6 118.2(11) . . ?
C74 C85 H85 120.9 . . ?
C171 C85 C74 118(2) . . ?
C171 C85 H85 120.9 . . ?
C27 C171 H171 119.5 . . ?
C85 C171 C27 121(2) . . ?
C85 C171 H171 119.5 . . ?
C177 C173 C169 120.0 . . ?
C177 C173 C175 118.8(16) . . ?
C169 C173 C175 120.6(16) . . ?
C173 C177 H177 120.0 . . ?
C173 C177 C43 120.0 . . ?
C43 C177 H177 120.0 . . ?
C177 C43 H43 120.0 . . ?
C179 C43 C177 120.0 . . ?
C179 C43 H43 120.0 . . ?
C43 C179 H179 120.0 . . ?
C89 C179 C43 120.0 . . ?
C89 C179 H179 120.0 . . ?
C179 C89 H89 120.0 . . ?
C179 C89 C169 120.0 . . ?
C169 C89 H89 120.0 . . ?
C173 C169 H169 120.0 . . ?
C89 C169 C173 120.0 . . ?
C89 C169 H169 120.0 . . ?
O5 C87 C165 111.4(17) . . ?
O5 C87 H87A 109.4 . . ?
O5 C87 H87B 109.4 . . ?
C165 C87 H87A 109.4 . . ?
C165 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C173 C175 H17A 109.5 . . ?
C173 C175 H17B 109.5 . . ?
C173 C175 H17C 109.5 . . ?
H17A C175 H17B 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C139 C11 H11E 109.5 . . ?
C139 C11 H11F 109.5 . . ?
C139 C11 H11G 109.5 . . ?
H11E C11 H11F 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
O2 C45 O17 124.0(16) . . ?
O2 C45 C194 128.0(18) . . ?
O17 C45 C194 108.0(15) . . ?
C91 C181 I11 115.9(9) . . ?
C91 C181 C93 120.0 . . ?
C93 C181 I11 124.0(9) . . ?
C181 C91 H91 120.0 . . ?
C183 C91 C181 120.0 . . ?
C183 C91 H91 120.0 . . ?
C91 C183 H183 120.0 . . ?
C91 C183 C23 120.0 . . ?
C23 C183 H183 120.0 . . ?
C183 C23 C63 126.4(12) . . ?
C183 C23 C185 120.0 . . ?
C185 C23 C63 113.5(12) . . ?
C23 C185 H185 120.0 . . ?
C93 C185 C23 120.0 . . ?
C93 C185 H185 120.0 . . ?
C181 C93 C39 121.8(15) . . ?
C185 C93 C39 118.0(15) . . ?
C185 C93 C181 120.0 . . ?
O3 C187 C192 111.4(15) . . ?
O7 C187 O3 126.3(16) . . ?
O7 C187 C192 122.2(16) . . ?
C189 C47 H47 120.0 . . ?
C189 C47 C193 120.0 . . ?
C193 C47 H47 120.0 . . ?
C95 C189 C47 120.0 . . ?
C97 C189 C47 123(3) . . ?
C97 C189 C95 117(3) . . ?
C189 C95 H95 120.0 . . ?
C189 C95 C191 120.0 . . ?
C191 C95 H95 120.0 . . ?
C95 C191 H191 120.0 . . ?
C3 C191 C95 120.0 . . ?
C3 C191 H191 120.0 . . ?
C191 C3 H3 120.0 . . ?
C191 C3 C193 120.0 . . ?
C193 C3 H3 120.0 . . ?
C47 C193 H193 120.0 . . ?
C3 C193 C47 120.0 . . ?
C3 C193 H193 120.0 . . ?
C189 C97 H97A 109.5 . . ?
C189 C97 H97B 109.5 . . ?
C189 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C59 C195 H19A 109.5 . . ?
C59 C195 H19B 109.5 . . ?
C59 C195 H19C 109.5 . . ?
H19A C195 H19B 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
C197 C49 H49 120.0 . . ?
C197 C49 C201 120.0 . . ?
C201 C49 H49 120.0 . . ?
C49 C197 C101 119.9(12) . . ?
C99 C197 C49 120.0 . . ?
C99 C197 C101 120.1(12) . . ?
C197 C99 H99 120.0 . . ?
C197 C99 C199 120.0 . . ?
C199 C99 H99 120.0 . . ?
C99 C199 H199 120.0 . . ?
C25 C199 C99 120.0 . . ?
C25 C199 H199 120.0 . . ?
C199 C25 H25 120.0 . . ?
C199 C25 C201 120.0 . . ?
C201 C25 H25 120.0 . . ?
C49 C201 H201 120.0 . . ?
C25 C201 C49 120.0 . . ?
C25 C201 H201 120.0 . . ?
C197 C101 H10C 125.1 . . ?
C197 C101 H10D 104.0 . . ?
C197 C101 H10E 98.3 . . ?
H10C C101 H10D 109.4 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.4 . . ?

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
I1 C20 C70 C133 -179.6(11) . . . . ?
I1 C20 C70 C161 4(2) . . . . ?
I1 C20 C82 C198 178.1(12) . . . . ?
I4 C35 C16 C155 178.8(7) . . . . ?
I4 C35 C84 C110 1.9(11) . . . . ?
I4 C35 C84 C116 -178.8(7) . . . . ?
I8 C8 C36 C138 -179.7(12) . . . . ?
I8 C8 C36 C105 3(2) . . . . ?
I8 C8 C131 C141 178.2(12) . . . . ?
I10 C109 C129 C100 176.7(14) . . . . ?
I3 C90 C113 C148 178.8(14) . . . . ?
I3 C90 C29 C40 5(2) . . . . ?
I3 C90 C29 C60 -176.5(13) . . . . ?
I7 C24 C92 C196 -179.3(19) . . . . ?
I7 C24 C188 C18 179.0(14) . . . . ?
I7 C24 C188 C190 1(3) . . . . ?
I2 C172 C174 C164 13.6(15) . . . . ?
I2 C172 C174 C176 -170.6(10) . . . . ?
I9 C27 C165 C96 179.2(15) . . . . ?
I9 C27 C165 C87 4(3) . . . . ?
I9 C27 C171 C85 -177.7(16) . . . . ?
Br1 C62 C51 C140 180.0(14) . . . . ?
Br4 C68 C156 C86 -178.5(13) . . . . ?
Br4 C68 C79 C130 178.3(15) . . . . ?
I5 C57 C125 C115 -4(3) . . . . ?
I5 C57 C125 C31 179.9(15) . . . . ?
I5 C57 C157 C184 178.2(19) . . . . ?
Br6 C137 C151 C159 -177.9(15) . . . . ?
Br8 C54 C136 C19 -176.6(11) . . . . ?
Br8 C54 C13 C149 176.8(13) . . . . ?
Br10 C147 C77 C153 -178.4(15) . . . . ?
Br7 C142 C166 C32 178.4(12) . . . . ?
Br2 C118 C132 C135 -179.9(16) . . . . ?
Br2 C118 C158 C126 177.6(17) . . . . ?
Br9 C107 C7 C17 -178.9(14) . . . . ?
Br9 C107 C69 C65 178.2(15) . . . . ?
Br5 C160 C103 C9 -178.9(14) . . . . ?
Br11 C56 C143 C134 -178.5(14) . . . . ?
Br11 C56 C83 C120 177.1(15) . . . . ?
O1 C10 C19 C136 11.4(19) . . . . ?
O1 C10 C19 C145 -164.2(13) . . . . ?
O4 C4 C162 C144 10(2) . . . . ?
O4 C4 C162 C182 -167.8(15) . . . . ?
O8 C42 C17 C180 -174.8(15) . . . . ?
O8 C42 C17 C7 3(2) . . . . ?
O8 C110 C84 C35 -169.5(9) . . . . ?
O8 C110 C84 C116 11.2(16) . . . . ?
O16 C42 C17 C180 3(3) . . . . ?
O16 C42 C17 C7 -178.9(19) . . . . ?
O20 C10 C19 C136 -171.0(17) . . . . ?
O20 C10 C19 C145 13(2) . . . . ?
O24 C1 C66 C28 -165.8(16) . . . . ?
O24 C1 C66 C152 12(2) . . . . ?
C1 O24 C105 C36 -90.3(18) . . . . ?
C1 C66 C152 C160 177.8(17) . . . . ?
C4 O4 C186 C102 -90.1(18) . . . . ?
C4 C162 C182 C76 -3(3) . . . . ?
C4 C162 C182 C106 178.3(15) . . . . ?
O3 C164 C174 C172 -159.3(11) . . . . ?
O3 C164 C174 C176 25(2) . . . . ?
C6 C122 C194 C117 174.6(19) . . . . ?
C6 C122 C194 C45 -11(3) . . . . ?
C6 C200 C203 C137 -3(3) . . . . ?
O13 C22 C200 C6 10(3) . . . . ?
O13 C22 C200 C203 -174(2) . . . . ?
O13 C22 O21 C39 0(3) . . . . ?
C8 C36 C138 C112 4(2) . . . . ?
C8 C36 C105 O24 -165.0(15) . . . . ?
C8 C131 C141 C112 -1(2) . . . . ?
C10 O1 C58 C52 -89.6(17) . . . . ?
C12 C64 C142 Br7 -177.5(12) . . . . ?
C12 C64 C142 C166 2(3) . . . . ?
C12 C33 C71 C120 95.4(19) . . . . ?
C12 C33 C71 C134 -86(2) . . . . ?
C14 C38 C81 O10 -169.6(14) . . . . ?
C14 C38 C81 O12 6(3) . . . . ?
C14 C140 C51 C62 1(3) . . . . ?
C14 C145 C149 C13 -176.5(15) . . . . ?
C14 C145 C19 C10 -8(2) . . . . ?
C14 C145 C19 C136 176.4(14) . . . . ?
C18 C50 C196 C92 -4(3) . . . . ?
C18 C188 C190 O6 13(2) . . . . ?
C20 C70 C133 C67 4(2) . . . . ?
C20 C70 C161 O14 -171.6(13) . . . . ?
C20 C82 C198 C67 -1(3) . . . . ?
C22 C200 C203 C137 -179.1(17) . . . . ?
C22 O21 C39 C93 -88(2) . . . . ?
O17 C115 C125 C57 -171.5(18) . . . . ?
O17 C115 C125 C31 5(3) . . . . ?
C24 C92 C196 C50 2(4) . . . . ?
C24 C188 C190 O6 -169.2(18) . . . . ?
C26 C38 C81 O10 14(2) . . . . ?
C26 C38 C81 O12 -169.5(18) . . . . ?
C26 C62 C51 C140 2(3) . . . . ?
C28 C66 C152 C160 -4(3) . . . . ?
C28 C180 C65 C69 -179.6(17) . . . . ?
C28 C180 C17 C42 -4(3) . . . . ?
C28 C180 C17 C7 178.3(17) . . . . ?
C30 C46 C104 C21 3(3) . . . . ?
C32 C33 C71 C120 -84(2) . . . . ?
C32 C33 C71 C134 95(2) . . . . ?
C36 C8 C131 C141 3(2) . . . . ?
C38 C14 C140 C51 -2(3) . . . . ?
C38 C14 C145 C149 -92.5(19) . . . . ?
C38 C14 C145 C19 93.4(19) . . . . ?
C38 C26 C62 Br1 178.4(12) . . . . ?
C38 C26 C62 C51 -3(3) . . . . ?
C40 O11 C5 O18 -2(2) . . . . ?
C40 O11 C5 C32 -179.5(13) . . . . ?
C42 O8 C110 C84 -80.1(17) . . . . ?
C44 C124 C128 C30 177.0(17) . . . . ?
C44 C124 C128 C94 2(3) . . . . ?
C46 C30 C128 C94 -147.9(16) . . . . ?
C46 C30 C128 C124 37(3) . . . . ?
C46 C30 C163 C34 0(2) . . . . ?
C46 C104 C21 I6 174.2(13) . . . . ?
C46 C104 C21 C34 -6(3) . . . . ?
C48 C50 C196 C92 178(2) . . . . ?
C48 C60 C29 C40 175.6(18) . . . . ?
C48 C60 C29 C90 -3(3) . . . . ?
C48 C148 C113 C90 -2(3) . . . . ?
C50 C18 C188 C24 -1(3) . . . . ?
C50 C18 C188 C190 176.7(17) . . . . ?
C50 C48 C60 C29 -176.6(17) . . . . ?
C50 C48 C148 C113 179.0(17) . . . . ?
C52 C94 C128 C30 -175.8(15) . . . . ?
C52 C94 C128 C124 -1(2) . . . . ?
C54 C136 C19 C10 -178.7(15) . . . . ?
C54 C136 C19 C145 -3(2) . . . . ?
C54 C13 C149 C145 3(3) . . . . ?
C58 O1 C10 O20 8(2) . . . . ?
C58 O1 C10 C19 -174.5(12) . . . . ?
C58 C52 C94 C128 -179.8(15) . . . . ?
C58 C52 C146 I12 -1(2) . . . . ?
C58 C52 C146 C44 178.3(17) . . . . ?
C60 C48 C50 C18 37(3) . . . . ?
C60 C48 C50 C196 -144.7(19) . . . . ?
C60 C48 C148 C113 -2(2) . . . . ?
C62 C26 C38 C14 2(2) . . . . ?
C62 C26 C38 C81 177.9(15) . . . . ?
C64 C12 C33 C32 2(2) . . . . ?
C64 C12 C33 C71 -177.8(15) . . . . ?
C64 C142 C166 C32 -1(3) . . . . ?
C66 C28 C180 C65 -92(2) . . . . ?
C66 C28 C180 C17 94(2) . . . . ?
C66 C28 C9 C103 2(3) . . . . ?
C66 C152 C160 Br5 -179.0(14) . . . . ?
C66 C152 C160 C103 6(3) . . . . ?
C70 C20 C82 C198 2(2) . . . . ?
C70 C133 C67 C198 -3(2) . . . . ?
C70 C133 C67 C73 177.8(14) . . . . ?
O9 C1 C66 C28 12(3) . . . . ?
O9 C1 C66 C152 -170(2) . . . . ?
C72 C192 C187 O3 8(2) . . . . ?
C72 C192 C187 O7 -173.5(16) . . . . ?
C72 C147 C77 C153 1(3) . . . . ?
C74 C96 C165 C27 1(3) . . . . ?
C74 C96 C165 C87 175.2(18) . . . . ?
C74 C85 C171 C27 -4(3) . . . . ?
C76 C86 C156 C68 3(3) . . . . ?
C76 C86 C41 O14 -159.7(16) . . . . ?
C76 C86 C41 O15 15(3) . . . . ?
C76 C130 C79 C68 -3(3) . . . . ?
C78 C202 C111 C53 -3(4) . . . . ?
C78 C55 C139 C53 -1(3) . . . . ?
C78 C55 C139 C11 -178(2) . . . . ?
C80 C106 C182 C76 -179.1(18) . . . . ?
C80 C106 C182 C162 -1(3) . . . . ?
C82 C20 C70 C133 -4(2) . . . . ?
C82 C20 C70 C161 -179.5(15) . . . . ?
C82 C198 C67 C133 1(2) . . . . ?
C82 C198 C67 C73 -179.7(15) . . . . ?
C86 C76 C130 C79 5(3) . . . . ?
C86 C76 C182 C106 -85(2) . . . . ?
C86 C76 C182 C162 96(2) . . . . ?
C88 C114 C192 C72 178.8(15) . . . . ?
C88 C114 C192 C187 3(3) . . . . ?
C88 C114 C153 C77 -179.3(18) . . . . ?
C88 C126 C158 C118 4(3) . . . . ?
C88 C135 C167 O5 -167.7(16) . . . . ?
C88 C135 C167 O23 7(3) . . . . ?
C92 C24 C188 C18 -1(3) . . . . ?
C92 C24 C188 C190 -179(2) . . . . ?
C94 C52 C58 O1 12(2) . . . . ?
C94 C52 C146 I12 178.3(12) . . . . ?
C94 C52 C146 C44 -2(3) . . . . ?
C96 C74 C178 C168 -147.7(14) . . . . ?
C96 C74 C178 C176 35.0(19) . . . . ?
C96 C74 C85 C171 -2(3) . . . . ?
C96 C165 C87 O5 9(3) . . . . ?
C102 C109 C129 C100 -3(3) . . . . ?
C102 C127 C73 C100 3(2) . . . . ?
C102 C127 C73 C67 -178.0(15) . . . . ?
O19 C4 C162 C144 -169.7(19) . . . . ?
O19 C4 C162 C182 13(3) . . . . ?
C106 C80 C2 Br3 -179.3(15) . . . . ?
C106 C80 C2 C144 0(3) . . . . ?
C108 C122 C194 C117 1(3) . . . . ?
C108 C122 C194 C45 175.3(19) . . . . ?
C108 C150 C37 Br12 178.7(16) . . . . ?
C108 C150 C37 C117 0(3) . . . . ?
C110 O8 C42 O16 2(3) . . . . ?
C110 O8 C42 C17 -179.9(14) . . . . ?
C112 C98 C116 C84 -177.6(10) . . . . ?
C114 C88 C126 C158 -178(2) . . . . ?
C114 C88 C135 C132 175.7(19) . . . . ?
C114 C88 C135 C167 -1(3) . . . . ?
C114 C192 C187 O3 -176.1(15) . . . . ?
C114 C192 C187 O7 2(3) . . . . ?
C114 C153 C77 C147 -2(3) . . . . ?
C118 C132 C135 C88 1(3) . . . . ?
C118 C132 C135 C167 177.2(19) . . . . ?
C122 C6 C200 C22 -3(3) . . . . ?
C122 C6 C200 C203 -178.8(16) . . . . ?
C122 C6 C159 C151 178.6(19) . . . . ?
C122 C108 C150 C37 1(3) . . . . ?
C122 C194 C117 C37 0(3) . . . . ?
C122 C194 C45 O2 24(4) . . . . ?
C122 C194 C45 O17 -157(2) . . . . ?
C124 C44 C146 I12 -176.8(14) . . . . ?
C124 C44 C146 C52 4(3) . . . . ?
C126 C88 C114 C192 -89(2) . . . . ?
C126 C88 C114 C153 94(2) . . . . ?
C126 C88 C135 C132 -5(3) . . . . ?
C126 C88 C135 C167 178.4(18) . . . . ?
C128 C30 C46 C104 -178.8(15) . . . . ?
C128 C30 C163 C34 178.5(16) . . . . ?
C130 C76 C86 C156 -5(3) . . . . ?
C130 C76 C86 C41 176.4(16) . . . . ?
C130 C76 C182 C106 100(2) . . . . ?
C130 C76 C182 C162 -79(2) . . . . ?
C132 C118 C158 C126 -9(4) . . . . ?
C132 C135 C167 O5 16(3) . . . . ?
C132 C135 C167 O23 -169(2) . . . . ?
C136 C54 C13 C149 -4(3) . . . . ?
C138 C36 C105 O24 18(2) . . . . ?
C138 C112 C98 C155 -144.8(12) . . . . ?
C138 C112 C98 C116 32.8(16) . . . . ?
C138 C112 C141 C131 0(2) . . . . ?
C140 C14 C38 C26 1(2) . . . . ?
C140 C14 C38 C81 -175.2(15) . . . . ?
C140 C14 C145 C149 85.6(18) . . . . ?
C140 C14 C145 C19 -89(2) . . . . ?
C144 C162 C182 C76 179.1(17) . . . . ?
C144 C162 C182 C106 1(3) . . . . ?
C146 C44 C124 C128 -4(3) . . . . ?
C146 C52 C58 O1 -168.4(15) . . . . ?
C146 C52 C94 C128 0(2) . . . . ?
C148 C48 C50 C18 -143.5(17) . . . . ?
C148 C48 C50 C196 35(3) . . . . ?
C148 C48 C60 C29 4(3) . . . . ?
C150 C108 C122 C6 -175.3(18) . . . . ?
C150 C108 C122 C194 -1(3) . . . . ?
C152 C160 C103 C9 -4(3) . . . . ?
C154 O10 C81 O12 6(3) . . . . ?
C154 O10 C81 C38 -178.2(14) . . . . ?
C154 C34 C163 C30 178.3(17) . . . . ?
C154 C34 C21 I6 5(2) . . . . ?
C154 C34 C21 C104 -175.5(17) . . . . ?
C156 C68 C79 C130 0(3) . . . . ?
C156 C86 C41 O14 22(2) . . . . ?
C156 C86 C41 O15 -162.9(19) . . . . ?
C158 C118 C132 C135 7(3) . . . . ?
C160 C103 C9 C28 0(3) . . . . ?
C162 C144 C2 Br3 179.5(13) . . . . ?
C162 C144 C2 C80 0(3) . . . . ?
C164 O3 C187 O7 -1(3) . . . . ?
C164 O3 C187 C192 177.4(16) . . . . ?
C164 C174 C176 C178 176.1(15) . . . . ?
C166 C32 C33 C12 -1(2) . . . . ?
C166 C32 C33 C71 178.6(15) . . . . ?
C166 C32 C5 O18 -168.6(17) . . . . ?
C166 C32 C5 O11 9(2) . . . . ?
C168 C170 C172 I2 170.8(10) . . . . ?
C168 C170 C172 C174 0.0 . . . . ?
C170 C168 C178 C74 -177.2(13) . . . . ?
C170 C168 C178 C176 0.0 . . . . ?
C170 C172 C174 C164 -175.8(16) . . . . ?
C170 C172 C174 C176 0.0 . . . . ?
C172 C174 C176 C178 0.0 . . . . ?
C174 C176 C178 C74 177.4(12) . . . . ?
C174 C176 C178 C168 0.0 . . . . ?
C178 C74 C96 C165 -173.3(16) . . . . ?
C178 C74 C85 C171 174.9(16) . . . . ?
C178 C168 C170 C172 0.0 . . . . ?
C180 C28 C66 C1 3(3) . . . . ?
C180 C28 C66 C152 -174.6(17) . . . . ?
C180 C28 C9 C103 176.7(18) . . . . ?
C180 C65 C69 C107 2(3) . . . . ?
C182 C76 C86 C156 179.6(17) . . . . ?
C182 C76 C86 C41 1(3) . . . . ?
C182 C76 C130 C79 -179.3(17) . . . . ?
C184 C63 C23 C183 32(2) . . . . ?
C184 C63 C23 C185 -143.7(15) . . . . ?
C186 O4 C4 O19 -3(2) . . . . ?
C186 O4 C4 C162 176.9(14) . . . . ?
C186 C102 C109 I10 4(2) . . . . ?
C186 C102 C109 C129 -176.1(17) . . . . ?
C186 C102 C127 C73 176.2(15) . . . . ?
C188 C18 C50 C48 -178.2(16) . . . . ?
C188 C18 C50 C196 4(3) . . . . ?
C188 C24 C92 C196 1(4) . . . . ?
C190 O6 C75 O22 0(2) . . . . ?
C190 O6 C75 C134 178.5(13) . . . . ?
C192 C72 C147 Br10 177.5(12) . . . . ?
C192 C72 C147 C77 -2(3) . . . . ?
C192 C114 C153 C77 4(3) . . . . ?
C194 C117 C37 Br12 -179.1(15) . . . . ?
C194 C117 C37 C150 -1(3) . . . . ?
C198 C67 C73 C100 33(2) . . . . ?
C198 C67 C73 C127 -146.2(16) . . . . ?
C200 C6 C122 C108 -82(2) . . . . ?
C200 C6 C122 C194 104(2) . . . . ?
C200 C6 C159 C151 -4(3) . . . . ?
C200 C22 O21 C39 178.1(19) . . . . ?
C200 C203 C137 Br6 178.2(14) . . . . ?
C200 C203 C137 C151 2(3) . . . . ?
C202 C78 C55 C139 0(4) . . . . ?
C203 C137 C151 C159 -2(3) . . . . ?
C13 C54 C136 C19 4(3) . . . . ?
C105 O24 C1 C66 178.2(13) . . . . ?
C105 O24 C1 O9 1(3) . . . . ?
C105 C36 C138 C112 -178.7(15) . . . . ?
C107 C7 C17 C42 -179.0(17) . . . . ?
C107 C7 C17 C180 -1(3) . . . . ?
C27 C165 C87 O5 -176.6(17) . . . . ?
C109 C102 C186 O4 -156.4(17) . . . . ?
C109 C102 C127 C73 -7(2) . . . . ?
C55 C78 C202 C111 2(4) . . . . ?
C111 C53 C139 C55 -1(3) . . . . ?
C111 C53 C139 C11 177(2) . . . . ?
C7 C107 C69 C65 1(3) . . . . ?
C113 C90 C29 C40 -179.1(17) . . . . ?
C113 C90 C29 C60 0(3) . . . . ?
C115 O17 C45 O2 -6(4) . . . . ?
C115 O17 C45 C194 176(2) . . . . ?
C29 C40 O11 C5 -87.4(18) . . . . ?
C29 C90 C113 C148 3(3) . . . . ?
C117 C194 C45 O2 -161(3) . . . . ?
C117 C194 C45 O17 18(3) . . . . ?
C59 C119 C15 C121 0.0 . . . . ?
C119 C59 C123 C61 0.0 . . . . ?
C119 C15 C121 C61 0.0 . . . . ?
C15 C121 C61 C123 0.0 . . . . ?
C121 C61 C123 C59 0.0 . . . . ?
C123 C59 C119 C15 0.0 . . . . ?
C31 C63 C23 C183 -146.0(16) . . . . ?
C31 C63 C23 C185 38(2) . . . . ?
C125 C57 C157 C184 -3(4) . . . . ?
C125 C31 C63 C184 7(3) . . . . ?
C125 C31 C63 C23 -175.3(18) . . . . ?
C63 C184 C157 C57 6(4) . . . . ?
C63 C31 C125 C57 -3(3) . . . . ?
C63 C31 C125 C115 -179(2) . . . . ?
C63 C23 C185 C93 176.3(15) . . . . ?
O21 C22 C200 C6 -168.5(18) . . . . ?
O21 C22 C200 C203 7(3) . . . . ?
O21 C39 C93 C181 -164.5(14) . . . . ?
O21 C39 C93 C185 20(2) . . . . ?
C127 C102 C186 O4 20(2) . . . . ?
C127 C102 C109 I10 -172.4(12) . . . . ?
C127 C102 C109 C129 7(3) . . . . ?
C2 C80 C106 C182 0(3) . . . . ?
C2 C144 C162 C4 -178.1(16) . . . . ?
C2 C144 C162 C182 0(3) . . . . ?
C129 C100 C73 C127 2(2) . . . . ?
C129 C100 C73 C67 -177.4(16) . . . . ?
C65 C180 C17 C42 -177.8(16) . . . . ?
C65 C180 C17 C7 5(3) . . . . ?
C131 C8 C36 C138 -5(2) . . . . ?
C131 C8 C36 C105 178.3(16) . . . . ?
C33 C12 C64 C142 -2(3) . . . . ?
C33 C32 C166 C142 0(2) . . . . ?
C33 C32 C5 O18 13(2) . . . . ?
C33 C32 C5 O11 -169.2(14) . . . . ?
C133 C70 C161 O14 12(2) . . . . ?
C133 C67 C73 C100 -147.4(16) . . . . ?
C133 C67 C73 C127 33(2) . . . . ?
C135 C88 C114 C192 90(2) . . . . ?
C135 C88 C114 C153 -87(2) . . . . ?
C135 C88 C126 C158 2(3) . . . . ?
C17 C180 C65 C69 -5(3) . . . . ?
C137 C151 C159 C6 3(3) . . . . ?
C69 C107 C7 C17 -2(3) . . . . ?
C139 C53 C111 C202 3(4) . . . . ?
C35 C16 C155 C98 0.0 . . . . ?
C16 C35 C84 C110 -179.3(11) . . . . ?
C16 C35 C84 C116 0.0 . . . . ?
C16 C155 C98 C112 177.5(11) . . . . ?
C16 C155 C98 C116 0.0 . . . . ?
C155 C98 C116 C84 0.0 . . . . ?
C98 C112 C138 C36 177.0(14) . . . . ?
C98 C112 C141 C131 -178.7(14) . . . . ?
C98 C116 C84 C110 179.3(11) . . . . ?
C98 C116 C84 C35 0.0 . . . . ?
C84 C35 C16 C155 0.0 . . . . ?
C141 C112 C138 C36 -2(2) . . . . ?
C141 C112 C98 C155 34.4(17) . . . . ?
C141 C112 C98 C116 -148.1(12) . . . . ?
C71 C120 C83 C56 4(3) . . . . ?
C71 C134 C143 C56 -1(3) . . . . ?
C71 C134 C75 O6 -172.7(14) . . . . ?
C71 C134 C75 O22 6(3) . . . . ?
C143 C56 C83 C120 -5(3) . . . . ?
C143 C134 C71 C120 0(2) . . . . ?
C143 C134 C71 C33 -178.8(15) . . . . ?
C143 C134 C75 O6 6(2) . . . . ?
C143 C134 C75 O22 -175.3(17) . . . . ?
C9 C28 C66 C1 178.4(16) . . . . ?
C9 C28 C66 C152 1(3) . . . . ?
C9 C28 C180 C65 93(2) . . . . ?
C9 C28 C180 C17 -81(2) . . . . ?
C145 C14 C38 C26 178.8(15) . . . . ?
C145 C14 C38 C81 3(2) . . . . ?
C145 C14 C140 C51 179.4(16) . . . . ?
C73 C100 C129 C109 -2(3) . . . . ?
C147 C72 C192 C114 4(2) . . . . ?
C147 C72 C192 C187 179.5(16) . . . . ?
C149 C145 C19 C10 177.7(14) . . . . ?
C149 C145 C19 C136 2(2) . . . . ?
C75 O6 C190 C188 -82.5(19) . . . . ?
C75 C134 C71 C120 178.4(15) . . . . ?
C75 C134 C71 C33 0(2) . . . . ?
C75 C134 C143 C56 -179.6(17) . . . . ?
C19 C145 C149 C13 -2(2) . . . . ?
C153 C114 C192 C72 -5(3) . . . . ?
C153 C114 C192 C187 179.7(17) . . . . ?
C157 C184 C63 C31 -7(3) . . . . ?
C157 C184 C63 C23 174.7(17) . . . . ?
C157 C57 C125 C115 178(2) . . . . ?
C157 C57 C125 C31 1(3) . . . . ?
C79 C68 C156 C86 0(3) . . . . ?
C159 C6 C122 C108 95(2) . . . . ?
C159 C6 C122 C194 -79(2) . . . . ?
C159 C6 C200 C22 -179.9(18) . . . . ?
C159 C6 C200 C203 4(3) . . . . ?
O11 C40 C29 C60 16(2) . . . . ?
O11 C40 C29 C90 -165.6(15) . . . . ?
C5 C32 C166 C142 -177.7(15) . . . . ?
C5 C32 C33 C12 177.5(15) . . . . ?
C5 C32 C33 C71 -3(2) . . . . ?
C161 O14 C41 O15 7(2) . . . . ?
C161 O14 C41 C86 -177.9(13) . . . . ?
C161 C70 C133 C67 -179.9(14) . . . . ?
C81 O10 C154 C34 -89.7(19) . . . . ?
C163 C30 C46 C104 -1(2) . . . . ?
C163 C30 C128 C94 34(2) . . . . ?
C163 C30 C128 C124 -141.0(17) . . . . ?
C163 C34 C154 O10 17(3) . . . . ?
C163 C34 C21 I6 -174.6(13) . . . . ?
C163 C34 C21 C104 5(3) . . . . ?
C41 O14 C161 C70 -92.1(17) . . . . ?
C41 C86 C156 C68 -178.6(16) . . . . ?
C165 C27 C171 C85 8(3) . . . . ?
C83 C56 C143 C134 4(3) . . . . ?
C83 C120 C71 C134 -1(3) . . . . ?
C83 C120 C71 C33 177.3(18) . . . . ?
C167 O5 C87 C165 -86(2) . . . . ?
C21 C34 C154 O10 -162.4(16) . . . . ?
C21 C34 C163 C30 -3(3) . . . . ?
C85 C74 C96 C165 3(3) . . . . ?
C85 C74 C178 C168 35.6(18) . . . . ?
C85 C74 C178 C176 -141.7(14) . . . . ?
C171 C27 C165 C96 -6(3) . . . . ?
C171 C27 C165 C87 178.9(19) . . . . ?
C173 C177 C43 C179 0.0 . . . . ?
C177 C173 C169 C89 0.0 . . . . ?
C177 C43 C179 C89 0.0 . . . . ?
C43 C179 C89 C169 0.0 . . . . ?
C179 C89 C169 C173 0.0 . . . . ?
C169 C173 C177 C43 0.0 . . . . ?
C87 O5 C167 C135 -177.5(16) . . . . ?
C87 O5 C167 O23 7(3) . . . . ?
C175 C173 C177 C43 171(2) . . . . ?
C175 C173 C169 C89 -171(2) . . . . ?
I11 C181 C91 C183 176.1(12) . . . . ?
I11 C181 C93 C39 8.9(17) . . . . ?
I11 C181 C93 C185 -175.7(13) . . . . ?
C45 O17 C115 C125 -84(3) . . . . ?
C45 C194 C117 C37 -174(2) . . . . ?
C181 C91 C183 C23 0.0 . . . . ?
C91 C181 C93 C39 -175.4(18) . . . . ?
C91 C181 C93 C185 0.0 . . . . ?
C91 C183 C23 C63 -175.8(17) . . . . ?
C91 C183 C23 C185 0.0 . . . . ?
C183 C23 C185 C93 0.0 . . . . ?
C23 C185 C93 C39 175.6(17) . . . . ?
C23 C185 C93 C181 0.0 . . . . ?
C93 C181 C91 C183 0.0 . . . . ?
C187 O3 C164 C174 -90(2) . . . . ?
C47 C189 C95 C191 0.0 . . . . ?
C189 C47 C193 C3 0.0 . . . . ?
C189 C95 C191 C3 0.0 . . . . ?
C95 C191 C3 C193 0.0 . . . . ?
C191 C3 C193 C47 0.0 . . . . ?
C193 C47 C189 C95 0.0 . . . . ?
C193 C47 C189 C97 -180(3) . . . . ?
C97 C189 C95 C191 180(2) . . . . ?
C195 C59 C119 C15 178(5) . . . . ?
C195 C59 C123 C61 -178(5) . . . . ?
C49 C197 C99 C199 0.0 . . . . ?
C197 C49 C201 C25 0.0 . . . . ?
C197 C99 C199 C25 0.0 . . . . ?
C99 C199 C25 C201 0.0 . . . . ?
C199 C25 C201 C49 0.0 . . . . ?
C201 C49 C197 C99 0.0 . . . . ?
C201 C49 C197 C101 -179(4) . . . . ?
C101 C197 C99 C199 179(4) . . . . ?

_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 0.000 -0.009 0.000 13.5 0.0 ?
2 0.000 0.221 0.500 528.1 43.5 '0.8 toluene'
3 0.051 0.316 0.693 14.6 0.0 ?
4 0.062 0.813 0.165 20.5 0.0 ?
5 0.097 0.807 0.518 28.9 0.0 ?
6 0.118 0.327 0.040 10.7 0.0 ?
7 0.151 0.518 0.889 27.6 2.9 ?
8 0.228 0.417 0.309 31.2 3.2 ?
9 0.272 0.917 0.191 31.2 1.9 ?
10 0.500 0.721 0.000 528.1 43.5 '0.8 toluene'
11 0.349 0.018 0.611 27.6 2.1 ?
12 0.382 0.827 0.460 10.7 0.0 ?
13 0.403 0.307 0.982 28.9 0.0 ?
14 0.438 0.313 0.335 20.5 0.2 ?
15 0.449 0.816 0.807 14.6 0.0 ?
16 0.500 0.491 0.500 13.5 0.0 ?
17 0.551 0.816 0.193 14.6 0.0 ?
18 0.562 0.313 0.665 20.5 0.0 ?
19 0.597 0.307 0.018 28.9 0.0 ?
20 0.618 0.827 0.540 10.7 0.0 ?
21 0.651 0.018 0.389 27.6 2.9 ?
22 0.728 0.917 0.809 31.2 3.2 ?
23 0.772 0.417 0.691 31.2 1.9 ?
24 0.849 0.518 0.111 27.6 2.0 ?
25 0.882 0.327 0.960 10.7 0.0 ?
26 0.903 0.807 0.482 28.9 0.0 ?
27 0.938 0.813 0.835 20.5 0.2 ?
28 0.949 0.316 0.307 14.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
