# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sh_bms_028_0m
_database_code_depnum_ccdc_archive 'CCDC 2115254'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2021-10-12 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 F4 I2), C96 H95 N12'
_chemical_formula_sum            'C108 H95 F8 I4 N12'
_chemical_formula_weight         2220.55
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8820(10)
_cell_length_b                   55.671(4)
_cell_length_c                   17.1632(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.325(2)
_cell_angle_gamma                90
_cell_volume                     13260.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.951
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            178104
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15995
_reflns_number_total             23276
_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       'SAINT V8.40A (2016)'
_computing_data_collection       'Bruker Apex3 suite, 2021'
_computing_data_reduction        'SAINT V8.40A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.148
_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     1201
_refine_ls_number_reflns         23276
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      1.036
_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)+(0.1336P)²+104.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2724
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
Uanis(C72) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C60(H60A,H60B), C50(H50A,H50B), C10(H10A,H10B), C19(H19A,
 H19B), C69(H69A,H69B), C20(H20A,H20B), C29(H29A,H29B), C40(H40A,H40B),
 C30(H30A,H30B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C51(H51), C58(H58), C57(H57), C23(H23), C53(H53), C18(H18),
 C59(H59), C47(H47), C54(H54), C46(H46), C24(H24), C48(H48), C21(H21), C41(H41),
  C61(H61), C16(H16), C28(H28), C27(H27), C14(H14), C13(H13), C44(H44),
 C11(H11), C17(H17), C68(H68), C43(H43), C38(H38), C64(H64), C26(H26), C63(H63),
  C33(H33), C66(H66), C31(H31), C34(H34), C67(H67), C36(H36), C37(H37)
3.c Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C77(H77A,H77B,H77C), C88(H88A,H88B,H88C), C96(H96A,H96B,
 H96C), C87(H87A,H87B,H87C), C107(H10C,H10D,H10E), C76(H76A,H76B,H76C),
 C98(H98A,H98B,H98C), C78(H78A,H78B,H78C), C108(H10F,H10G,H10H), C97(H97A,H97B,
 H97C), C106(H10I,H10J,H10K)
;
_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
I200 I 0.71225(4) 0.58255(2) -0.03167(4) 0.04686(19) Uani 1 1 d . . . . .
I303 I 1.32006(6) 0.69711(2) 0.26342(4) 0.0623(2) Uani 1 1 d . . . . .
I300 I 0.93747(5) 0.63318(2) 0.41476(5) 0.0660(2) Uani 1 1 d . . . . .
I203 I 1.20106(5) 0.59740(2) 0.04380(5) 0.0711(3) Uani 1 1 d . . . . .
F201 F 0.8984(4) 0.55698(11) -0.1027(3) 0.0588(16) Uani 1 1 d . . . . .
F205 F 0.8316(4) 0.62206(12) 0.0628(4) 0.0667(17) Uani 1 1 d . . . . .
F202 F 1.0862(4) 0.56130(10) -0.0681(4) 0.0604(16) Uani 1 1 d . . . . .
N41 N 0.1295(5) 0.50754(13) 0.0618(5) 0.0386(18) Uani 1 1 d . . . . .
F305 F 1.0753(5) 0.67508(15) 0.4837(4) 0.082(2) Uani 1 1 d . . . . .
N51 N 0.5149(5) 0.56487(12) 0.0013(4) 0.0332(16) Uani 1 1 d . . . . .
N50 N 0.4762(6) 0.69011(12) -0.0158(4) 0.0368(18) Uani 1 1 d . . . . .
F304 F 1.2232(5) 0.69815(12) 0.4263(4) 0.0682(18) Uani 1 1 d . . . . .
N40 N -0.2723(5) 0.57432(13) 0.1816(4) 0.0375(18) Uani 1 1 d . . . . .
F204 F 1.0182(5) 0.62696(15) 0.0949(4) 0.084(2) Uani 1 1 d . . . . .
N20 N 0.4756(5) 0.74358(12) 0.3090(4) 0.0310(16) Uani 1 1 d . . . . .
N11 N 0.6043(6) 0.56739(13) 0.6840(4) 0.0438(19) Uani 1 1 d . . . . .
N60 N -0.2892(6) 0.68946(13) 0.2622(5) 0.0415(19) Uani 1 1 d . . . . .
F302 F 1.2026(6) 0.65095(15) 0.2006(4) 0.096(3) Uani 1 1 d . . . . .
F301 F 1.0534(6) 0.62717(13) 0.2577(4) 0.088(2) Uani 1 1 d . . . . .
N21 N 0.5033(8) 0.68201(14) 0.6777(4) 0.054(3) Uani 1 1 d . . . . .
N10 N 0.4645(6) 0.50666(14) 0.3176(5) 0.045(2) Uani 1 1 d . . . . .
N30 N -0.2253(6) 0.61066(15) 0.5267(5) 0.045(2) Uani 1 1 d . . . . .
C52 C 0.4338(6) 0.65140(15) 0.0354(5) 0.035(2) Uani 1 1 d . . . . .
C80 C 0.4602(6) 0.52473(14) 0.0588(5) 0.033(2) Uani 1 1 d . . . . .
C84 C 0.4367(5) 0.50065(13) 0.1773(4) 0.0230(16) Uani 1 1 d . U . . .
N61 N 0.1027(6) 0.75347(15) 0.0992(5) 0.055(2) Uani 1 1 d . . . . .
C81 C 0.3669(6) 0.51819(13) 0.0353(5) 0.0297(19) Uani 1 1 d . . . . .
C56 C 0.4828(7) 0.61455(13) -0.0211(5) 0.035(2) Uani 1 1 d . . . . .
H56 H 0.5104 0.6063 -0.0628 0.042 Uiso 1 1 calc R . . . .
C72 C 0.4212(6) 0.73001(14) 0.0466(5) 0.0276(18) Uani 1 1 d . U . . .
C71 C 0.3302(6) 0.73812(14) 0.0330(5) 0.0308(19) Uani 1 1 d . . . . .
C51 C 0.4291(6) 0.67856(14) 0.0338(5) 0.033(2) Uani 1 1 d . . . . .
H51 H 0.3912 0.6868 0.0697 0.040 Uiso 1 1 calc R . . . .
C58 C 0.4628(6) 0.57603(14) 0.0494(5) 0.0294(18) Uani 1 1 d . . . . .
H58 H 0.4319 0.5675 0.0889 0.035 Uiso 1 1 calc R . . . .
C85 C 0.4922(6) 0.51630(14) 0.1323(5) 0.035(2) Uani 1 1 d . . . . .
C57 C 0.4736(6) 0.63958(14) -0.0235(5) 0.0313(19) Uani 1 1 d . . . . .
H57 H 0.4957 0.6481 -0.0668 0.038 Uiso 1 1 calc R . . . .
C82 C 0.3121(5) 0.50303(13) 0.0738(5) 0.0268(18) Uani 1 1 d . . . . .
C303 C 1.2131(7) 0.67530(17) 0.3114(5) 0.041(2) Uani 1 1 d . . . . .
C70 C 0.2873(7) 0.75281(14) 0.0876(5) 0.035(2) Uani 1 1 d . . . . .
C42 C -0.1058(6) 0.56579(14) 0.1819(5) 0.0289(18) Uani 1 1 d . . . . .
C23 C 0.4728(6) 0.71650(14) 0.4558(5) 0.0312(19) Uani 1 1 d . . . . .
H23 H 0.4139 0.7172 0.4279 0.037 Uiso 1 1 calc R . . . .
C55 C 0.4506(6) 0.60194(15) 0.0438(5) 0.033(2) Uani 1 1 d . . . . .
C83 C 0.3450(6) 0.49386(13) 0.1480(5) 0.0287(18) Uani 1 1 d . . . . .
C90 C -0.3484(6) 0.64830(15) 0.3102(6) 0.037(2) Uani 1 1 d . . . . .
C49 C 0.2158(6) 0.49446(14) 0.0423(5) 0.0306(19) Uani 1 1 d . . . . .
H49A H 0.2192 0.4941 -0.0147 0.037 Uiso 1 1 calc R . . . .
H49B H 0.2074 0.4778 0.0596 0.037 Uiso 1 1 calc R . . . .
C53 C 0.3975(6) 0.64023(16) 0.0993(5) 0.034(2) Uani 1 1 d . . . . .
H53 H 0.3653 0.6487 0.1383 0.041 Uiso 1 1 calc R . . . .
C75 C 0.3339(7) 0.75778(14) 0.1569(4) 0.031(2) Uani 1 1 d . . . . .
C74 C 0.4274(6) 0.74988(15) 0.1715(5) 0.0323(19) Uani 1 1 d . U . . .
C60 C -0.3705(7) 0.67454(17) 0.2909(7) 0.047(2) Uani 1 1 d . . . . .
H60A H -0.4224 0.6749 0.2513 0.057 Uiso 1 1 calc R . . . .
H60B H -0.3951 0.6822 0.3379 0.057 Uiso 1 1 calc R . . . .
C18 C 0.5378(7) 0.56916(15) 0.6332(5) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.4891 0.5808 0.6384 0.042 Uiso 1 1 calc R . . . .
C95 C -0.3497(5) 0.63117(16) 0.2517(6) 0.036(2) Uani 1 1 d . . . . .
C59 C 0.5221(7) 0.53821(14) 0.0082(5) 0.041(2) Uani 1 1 d . . . . .
H59 H 0.5681 0.5300 -0.0210 0.049 Uiso 1 1 calc R . . . .
C45 C 0.0523(6) 0.53885(15) 0.1337(5) 0.034(2) Uani 1 1 d . . . . .
C73 C 0.4698(7) 0.73416(14) 0.1141(5) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.5619(6) 0.70430(16) 0.5718(5) 0.034(2) Uani 1 1 d . U . . .
C47 C -0.1164(6) 0.54689(14) 0.1273(5) 0.0305(19) Uani 1 1 d . . . . .
H47 H -0.1785 0.5429 0.1082 0.037 Uiso 1 1 calc R . . . .
C54 C 0.4116(6) 0.61506(13) 0.1030(5) 0.0307(19) Uani 1 1 d . . . . .
H54 H 0.3933 0.6069 0.1483 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5539(7) 0.72677(13) 0.4248(5) 0.032(2) Uani 1 1 d . . . . .
C46 C -0.0391(6) 0.53424(16) 0.1014(5) 0.037(2) Uani 1 1 d . . . . .
H46 H -0.0473 0.5226 0.0622 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4775(7) 0.70517(16) 0.5276(5) 0.036(2) Uani 1 1 d . U . . .
H24 H 0.4217 0.6979 0.5468 0.044 Uiso 1 1 calc R . . . .
C94 C -0.3432(6) 0.60715(17) 0.2703(6) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.5371(8) 0.55297(15) 0.5660(6) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.1377(6) 0.52442(16) 0.1087(6) 0.041(2) Uani 1 1 d . . . . .
H48 H 0.1991 0.5283 0.1292 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5510(7) 0.73960(13) 0.3479(5) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.6096 0.7450 0.3278 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5307(7) 0.52380(16) 0.4362(5) 0.040(2) Uani 1 1 d . . . . .
C92 C -0.3268(6) 0.61704(17) 0.4050(5) 0.037(2) Uani 1 1 d . . . . .
C41 C -0.1885(6) 0.57946(14) 0.2069(5) 0.0321(19) Uani 1 1 d . . . . .
H41 H -0.1797 0.5922 0.2422 0.039 Uiso 1 1 calc R . . . .
C61 C -0.2118(6) 0.68015(16) 0.2485(5) 0.036(2) Uani 1 1 d . . . . .
H61 H -0.2022 0.6637 0.2588 0.043 Uiso 1 1 calc R . . . .
C93 C -0.3299(6) 0.60028(16) 0.3497(6) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.6137(8) 0.53806(16) 0.5517(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.6679 0.5377 0.5855 0.058 Uiso 1 1 calc R . . . .
C50 C 0.4717(8) 0.71634(15) -0.0183(5) 0.044(2) Uani 1 1 d . . . . .
H50A H 0.4400 0.7208 -0.0678 0.053 Uiso 1 1 calc R . . . .
H50B H 0.5381 0.7223 -0.0200 0.053 Uiso 1 1 calc R . . . .
N31 N 0.1936(8) 0.61251(17) 0.7753(5) 0.061(2) Uani 1 1 d . . . . .
C28 C 0.5699(9) 0.69279(15) 0.6441(6) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.6304 0.6932 0.6697 0.056 Uiso 1 1 calc R . . . .
C200 C 0.8583(7) 0.58932(16) -0.0202(5) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.4753(6) 0.49034(15) 0.2517(5) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.4414 0.4753 0.2625 0.040 Uiso 1 1 calc R . . . .
H10B H 0.5437 0.4866 0.2460 0.040 Uiso 1 1 calc R . . . .
C27 C 0.6389(7) 0.72584(15) 0.4657(5) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.6954 0.7322 0.4447 0.045 Uiso 1 1 calc R . . . .
C103 C 0.5565(8) 0.62579(16) 0.7452(5) 0.048(3) Uani 1 1 d . . . . .
C101 C 0.3972(9) 0.64030(15) 0.7850(5) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.4594(7) 0.55311(17) 0.5169(5) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.4079 0.5635 0.5266 0.050 Uiso 1 1 calc R . . . .
C19 C 0.6041(9) 0.58291(17) 0.7560(5) 0.049(3) Uani 1 1 d . . . . .
H19A H 0.6674 0.5906 0.7614 0.059 Uiso 1 1 calc R . . . .
H19B H 0.5967 0.5724 0.8012 0.059 Uiso 1 1 calc R . . . .
C304 C 1.1801(8) 0.67998(17) 0.3840(6) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.4544(7) 0.53766(17) 0.4502(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.3992 0.5373 0.4174 0.051 Uiso 1 1 calc R . . . .
C44 C 0.0640(6) 0.55772(16) 0.1872(6) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.1258 0.5619 0.2061 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5307(8) 0.50750(16) 0.3652(6) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.5845 0.4976 0.3576 0.052 Uiso 1 1 calc R . . . .
C65 C 0.0229(7) 0.71843(18) 0.1485(6) 0.045(2) Uani 1 1 d . . . . .
C91 C -0.3324(6) 0.64093(14) 0.3888(5) 0.035(2) Uani 1 1 d . . . . .
C102 C 0.4859(9) 0.64541(16) 0.7599(5) 0.047(3) Uani 1 1 d . . . . .
C86 C 0.3291(7) 0.52959(17) -0.0415(5) 0.040(2) Uani 1 1 d . . . . .
H86A H 0.3554 0.5456 -0.0465 0.060 Uiso 1 1 calc GR . . . .
H86B H 0.2593 0.5304 -0.0410 0.060 Uiso 1 1 calc GR . . . .
H86C H 0.3487 0.5198 -0.0852 0.060 Uiso 1 1 calc GR . . . .
C69 C 0.1895(7) 0.76535(18) 0.0712(6) 0.047(2) Uani 1 1 d . . . . .
H69A H 0.1927 0.7814 0.0943 0.057 Uiso 1 1 calc R . . . .
H69B H 0.1819 0.7674 0.0147 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6088(7) 0.52332(16) 0.4851(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.6604 0.5130 0.4743 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4856(7) 0.75816(16) 0.2398(5) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.5536 0.7584 0.2257 0.046 Uiso 1 1 calc R . . . .
H20B H 0.4670 0.7747 0.2520 0.046 Uiso 1 1 calc R . . . .
C104 C 0.5253(9) 0.60304(17) 0.7598(6) 0.049(3) Uani 1 1 d . . . . .
C62 C -0.1323(7) 0.69479(18) 0.2151(6) 0.046(2) Uani 1 1 d . . . . .
C202 C 1.0205(7) 0.57683(18) -0.0375(6) 0.045(2) Uani 1 1 d . . . . .
C68 C 0.1044(8) 0.73222(18) 0.1199(6) 0.048(3) Uani 1 1 d . . . . .
H68 H 0.1637 0.7242 0.1170 0.057 Uiso 1 1 calc R . . . .
C300 C 1.0606(8) 0.6501(2) 0.3711(6) 0.054(3) Uani 1 1 d . . . . .
C100 C 0.3742(8) 0.61635(19) 0.7982(5) 0.048(3) Uani 1 1 d . . . . .
C29 C 0.5288(9) 0.67100(17) 0.7546(5) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.5038 0.6810 0.7965 0.066 Uiso 1 1 calc R . . . .
H29B H 0.5991 0.6702 0.7611 0.066 Uiso 1 1 calc R . . . .
C77 C 0.5709(8) 0.72492(17) 0.1300(6) 0.050(3) Uani 1 1 d . . . . .
H77A H 0.5762 0.7086 0.1104 0.075 Uiso 1 1 calc GR . . . .
H77B H 0.5845 0.7250 0.1857 0.075 Uiso 1 1 calc GR . . . .
H77C H 0.6167 0.7352 0.1040 0.075 Uiso 1 1 calc GR . . . .
C43 C -0.0151(7) 0.57009(17) 0.2117(6) 0.047(2) Uani 1 1 d . . . . .
H43 H -0.0068 0.5819 0.2504 0.056 Uiso 1 1 calc R . . . .
C38 C 0.1393(8) 0.5953(2) 0.7711(6) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.1541 0.5816 0.8010 0.066 Uiso 1 1 calc R . . . .
C88 C 0.5920(7) 0.5244(2) 0.1662(7) 0.055(3) Uani 1 1 d . . . . .
H88A H 0.6428 0.5158 0.1403 0.082 Uiso 1 1 calc GR . . . .
H88B H 0.5955 0.5210 0.2216 0.082 Uiso 1 1 calc GR . . . .
H88C H 0.5999 0.5416 0.1579 0.082 Uiso 1 1 calc GR . . . .
C201 C 0.9278(7) 0.57483(16) -0.0521(5) 0.038(2) Uani 1 1 d . . . . .
C64 C 0.0265(8) 0.69479(18) 0.1629(6) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.0833 0.6864 0.1513 0.057 Uiso 1 1 calc R . . . .
C96 C -0.3254(7) 0.66055(18) 0.4528(6) 0.050(3) Uani 1 1 d . . . . .
H96A H -0.2805 0.6729 0.4372 0.075 Uiso 1 1 calc GR . . . .
H96B H -0.3029 0.6534 0.5014 0.075 Uiso 1 1 calc GR . . . .
H96C H -0.3884 0.6676 0.4599 0.075 Uiso 1 1 calc GR . . . .
C40 C -0.3546(6) 0.58883(18) 0.2083(6) 0.044(2) Uani 1 1 d . . . . .
H40A H -0.4037 0.5775 0.2255 0.053 Uiso 1 1 calc R . . . .
H40B H -0.3816 0.5971 0.1623 0.053 Uiso 1 1 calc R . . . .
C203 C 1.0563(8) 0.5948(2) 0.0138(6) 0.054(3) Uani 1 1 d . . . . .
C205 C 0.8922(7) 0.6072(2) 0.0285(6) 0.047(2) Uani 1 1 d . . . . .
C87 C 0.2807(7) 0.47747(16) 0.1959(6) 0.043(2) Uani 1 1 d . . . . .
H87A H 0.3081 0.4614 0.1979 0.065 Uiso 1 1 calc GR . . . .
H87B H 0.2168 0.4768 0.1718 0.065 Uiso 1 1 calc GR . . . .
H87C H 0.2763 0.4838 0.2484 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.6408(8) 0.71523(15) 0.5397(6) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.6988 0.7156 0.5690 0.052 Uiso 1 1 calc R . . . .
C63 C -0.0493(7) 0.68199(18) 0.1942(6) 0.048(2) Uani 1 1 d . . . . .
H63 H -0.0453 0.6653 0.2012 0.058 Uiso 1 1 calc R . . . .
C107 C 0.6505(8) 0.63207(18) 0.7096(7) 0.054(3) Uani 1 1 d . . . . .
H10C H 0.6422 0.6461 0.6768 0.081 Uiso 1 1 calc GR . . . .
H10D H 0.6723 0.6187 0.6783 0.081 Uiso 1 1 calc GR . . . .
H10E H 0.6980 0.6354 0.7505 0.081 Uiso 1 1 calc GR . . . .
C105 C 0.4339(9) 0.59793(16) 0.7835(5) 0.045(3) Uani 1 1 d . . . . .
C32 C -0.1158(9) 0.5954(2) 0.6225(7) 0.069(4) Uani 1 1 d . . . . .
C76 C 0.2711(9) 0.7322(2) -0.0435(6) 0.060(3) Uani 1 1 d . . . . .
H76A H 0.2855 0.7440 -0.0832 0.089 Uiso 1 1 calc GR . . . .
H76B H 0.2028 0.7327 -0.0329 0.089 Uiso 1 1 calc GR . . . .
H76C H 0.2883 0.7163 -0.0617 0.089 Uiso 1 1 calc GR . . . .
C33 C -0.0528(9) 0.6148(2) 0.6244(7) 0.060(3) Uani 1 1 d . . . . .
H33 H -0.0668 0.6285 0.5940 0.072 Uiso 1 1 calc R . . . .
C30 C -0.3223(7) 0.60990(18) 0.4932(6) 0.047(2) Uani 1 1 d . . . . .
H30A H -0.3634 0.6209 0.5224 0.057 Uiso 1 1 calc R . . . .
H30B H -0.3481 0.5936 0.4990 0.057 Uiso 1 1 calc R . . . .
C301 C 1.0975(9) 0.64397(18) 0.3022(6) 0.055(3) Uani 1 1 d . . . . .
C204 C 0.9905(7) 0.6093(2) 0.0474(6) 0.056(3) Uani 1 1 d . . . . .
C66 C -0.0642(8) 0.7307(2) 0.1698(8) 0.066(3) Uani 1 1 d . . . . .
H66 H -0.0692 0.7474 0.1625 0.079 Uiso 1 1 calc R . . . .
C31 C -0.2015(7) 0.59492(18) 0.5770(6) 0.048(3) Uani 1 1 d . . . . .
H31 H -0.2441 0.5820 0.5845 0.058 Uiso 1 1 calc R . . . .
C305 C 1.1040(7) 0.6688(2) 0.4140(5) 0.048(2) Uani 1 1 d . . . . .
C98 C -0.3574(7) 0.6396(2) 0.1673(6) 0.052(3) Uani 1 1 d . . . . .
H98A H -0.4231 0.6375 0.1480 0.078 Uiso 1 1 calc GR . . . .
H98B H -0.3143 0.6302 0.1358 0.078 Uiso 1 1 calc GR . . . .
H98C H -0.3398 0.6564 0.1645 0.078 Uiso 1 1 calc GR . . . .
C78 C 0.2817(8) 0.7729(2) 0.2168(6) 0.056(3) Uani 1 1 d . . . . .
H78A H 0.2907 0.7898 0.2053 0.084 Uiso 1 1 calc GR . . . .
H78B H 0.3078 0.7695 0.2685 0.084 Uiso 1 1 calc GR . . . .
H78C H 0.2135 0.7691 0.2148 0.084 Uiso 1 1 calc GR . . . .
C108 C 0.4047(9) 0.57182(17) 0.7973(6) 0.056(3) Uani 1 1 d . . . . .
H10F H 0.4482 0.5612 0.7702 0.084 Uiso 1 1 calc GR . . . .
H10G H 0.3394 0.5693 0.7777 0.084 Uiso 1 1 calc GR . . . .
H10H H 0.4080 0.5684 0.8527 0.084 Uiso 1 1 calc GR . . . .
C302 C 1.1754(8) 0.65658(19) 0.2726(6) 0.052(3) Uani 1 1 d . . . . .
C39 C 0.2771(8) 0.6112(2) 0.8314(6) 0.055(3) Uani 1 1 d . . . . .
H39A H 0.2787 0.5951 0.8545 0.067 Uiso 1 1 calc R . . . .
H39B H 0.2660 0.6227 0.8736 0.067 Uiso 1 1 calc R . . . .
C34 C 0.0323(9) 0.6142(2) 0.6715(7) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.0766 0.6270 0.6693 0.081 Uiso 1 1 calc R . . . .
C35 C 0.0505(9) 0.5952(2) 0.7206(6) 0.062(3) Uani 1 1 d . . . . .
C97 C -0.3226(7) 0.57342(17) 0.3701(6) 0.048(2) Uani 1 1 d . . . . .
H97A H -0.3833 0.5680 0.3906 0.072 Uiso 1 1 calc GR . . . .
H97B H -0.2716 0.5710 0.4089 0.072 Uiso 1 1 calc GR . . . .
H97C H -0.3082 0.5643 0.3235 0.072 Uiso 1 1 calc GR . . . .
C67 C -0.1368(9) 0.7188(2) 0.1994(8) 0.067(3) Uani 1 1 d . . . . .
H67 H -0.1938 0.7272 0.2101 0.080 Uiso 1 1 calc R . . . .
C36 C -0.0113(10) 0.5768(3) 0.7216(8) 0.082(4) Uani 1 1 d . . . . .
H36 H 0.0023 0.5638 0.7551 0.099 Uiso 1 1 calc R . . . .
C106 C 0.3292(13) 0.6600(2) 0.7999(7) 0.094(5) Uani 1 1 d . . . . .
H10I H 0.3316 0.6640 0.8549 0.141 Uiso 1 1 calc GR . . . .
H10J H 0.2644 0.6550 0.7850 0.141 Uiso 1 1 calc GR . . . .
H10K H 0.3468 0.6740 0.7697 0.141 Uiso 1 1 calc GR . . . .
C37 C -0.0908(11) 0.5761(3) 0.6776(9) 0.089(5) Uani 1 1 d . . . . .
H37 H -0.1324 0.5628 0.6818 0.106 Uiso 1 1 calc R . . . .


_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
I200 C200 2.067(9) . ?
I303 C303 2.101(9) . ?
I300 C300 2.104(10) . ?
I203 C203 2.068(10) . ?
F201 C201 1.376(10) . ?
F205 C205 1.327(11) . ?
F202 C202 1.370(12) . ?
N41 C49 1.447(11) . ?
N41 C48 1.241(11) . ?
F305 C305 1.317(11) . ?
N51 C58 1.271(10) . ?
N51 C59 1.492(10) . ?
N50 C51 1.261(11) . ?
N50 C50 1.462(11) . ?
F304 C304 1.374(11) . ?
N40 C41 1.266(11) . ?
N40 C40 1.480(11) . ?
F204 C204 1.329(11) . ?
N20 C21 1.248(11) . ?
N20 C20 1.448(11) . ?
N11 C18 1.259(11) . ?
N11 C19 1.508(11) . ?
N60 C60 1.493(12) . ?
N60 C61 1.221(11) . ?
F302 C302 1.339(11) . ?
F301 C301 1.345(11) . ?
N21 C28 1.254(14) . ?
N21 C29 1.491(11) . ?
N10 C10 1.461(11) . ?
N10 C11 1.215(12) . ?
N30 C30 1.452(13) . ?
N30 C31 1.269(12) . ?
C52 C51 1.514(12) . ?
C52 C57 1.336(12) . ?
C52 C53 1.368(12) . ?
C80 C81 1.396(12) . ?
C80 C85 1.408(13) . ?
C80 C59 1.446(13) . ?
C84 C85 1.406(12) . ?
C84 C83 1.409(11) . ?
C84 C10 1.489(11) . ?
N61 C69 1.466(13) . ?
N61 C68 1.236(12) . ?
C81 C82 1.324(12) . ?
C81 C86 1.543(12) . ?
C56 H56 0.9400 . ?
C56 C57 1.400(11) . ?
C56 C55 1.399(12) . ?
C72 C71 1.356(12) . ?
C72 C73 1.348(12) . ?
C72 C50 1.532(12) . ?
C71 C70 1.389(12) . ?
C71 C76 1.566(13) . ?
C51 H51 0.9400 . ?
C58 H58 0.9400 . ?
C58 C55 1.455(12) . ?
C85 C88 1.558(12) . ?
C57 H57 0.9400 . ?
C82 C83 1.437(12) . ?
C82 C49 1.508(11) . ?
C303 C304 1.362(13) . ?
C303 C302 1.337(13) . ?
C70 C75 1.369(11) . ?
C70 C69 1.546(13) . ?
C42 C47 1.414(11) . ?
C42 C41 1.450(11) . ?
C42 C43 1.371(12) . ?
C23 H23 0.9400 . ?
C23 C22 1.380(13) . ?
C23 C24 1.385(12) . ?
C55 C54 1.373(11) . ?
C83 C87 1.530(12) . ?
C90 C60 1.527(13) . ?
C90 C95 1.384(12) . ?
C90 C91 1.424(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C53 H53 0.9400 . ?
C53 C54 1.416(12) . ?
C75 C74 1.388(12) . ?
C75 C78 1.526(14) . ?
C74 C73 1.452(12) . ?
C74 C20 1.481(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C18 H18 0.9400 . ?
C18 C15 1.463(12) . ?
C95 C94 1.378(13) . ?
C95 C98 1.523(14) . ?
C59 H59 0.9400 . ?
C45 C46 1.397(11) . ?
C45 C48 1.503(12) . ?
C45 C44 1.401(12) . ?
C73 C77 1.513(14) . ?
C25 C24 1.381(12) . ?
C25 C28 1.399(13) . ?
C25 C26 1.378(13) . ?
C47 H47 0.9400 . ?
C47 C46 1.367(12) . ?
C54 H54 0.9400 . ?
C22 C21 1.501(12) . ?
C22 C27 1.359(13) . ?
C46 H46 0.9400 . ?
C24 H24 0.9400 . ?
C94 C93 1.424(14) . ?
C94 C40 1.480(12) . ?
C15 C16 1.376(15) . ?
C15 C14 1.353(14) . ?
C48 H48 0.9400 . ?
C21 H21 0.9400 . ?
C12 C13 1.337(14) . ?
C12 C11 1.520(13) . ?
C12 C17 1.355(14) . ?
C92 C93 1.331(13) . ?
C92 C91 1.360(12) . ?
C92 C30 1.566(13) . ?
C41 H41 0.9400 . ?
C61 H61 0.9400 . ?
C61 C62 1.497(13) . ?
C93 C97 1.538(13) . ?
C16 H16 0.9400 . ?
C16 C17 1.408(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
N31 C38 1.218(14) . ?
N31 C39 1.492(14) . ?
C28 H28 0.9400 . ?
C200 C201 1.381(13) . ?
C200 C205 1.375(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C27 H27 0.9400 . ?
C27 C26 1.400(13) . ?
C103 C102 1.493(14) . ?
C103 C104 1.364(14) . ?
C103 C107 1.496(16) . ?
C101 C102 1.344(15) . ?
C101 C100 1.391(14) . ?
C101 C106 1.472(15) . ?
C14 H14 0.9400 . ?
C14 C13 1.431(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C104 1.568(14) . ?
C304 C305 1.340(14) . ?
C13 H13 0.9400 . ?
C44 H44 0.9400 . ?
C44 C43 1.370(13) . ?
C11 H11 0.9400 . ?
C65 C68 1.461(14) . ?
C65 C64 1.340(14) . ?
C65 C66 1.444(16) . ?
C91 C96 1.550(12) . ?
C102 C29 1.548(14) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C17 H17 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C104 C105 1.371(16) . ?
C62 C63 1.408(14) . ?
C62 C67 1.366(15) . ?
C202 C201 1.310(13) . ?
C202 C203 1.415(15) . ?
C68 H68 0.9400 . ?
C300 C301 1.344(15) . ?
C300 C305 1.403(15) . ?
C100 C105 1.346(15) . ?
C100 C39 1.502(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C43 H43 0.9400 . ?
C38 H38 0.9400 . ?
C38 C35 1.491(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C64 H64 0.9400 . ?
C64 C63 1.389(14) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C203 C204 1.357(16) . ?
C205 C204 1.400(14) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C26 H26 0.9400 . ?
C63 H63 0.9400 . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C107 H10E 0.9700 . ?
C105 C108 1.529(14) . ?
C32 C33 1.389(15) . ?
C32 C31 1.409(16) . ?
C32 C37 1.469(18) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C33 H33 0.9400 . ?
C33 C34 1.416(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C301 C302 1.394(14) . ?
C66 H66 0.9400 . ?
C66 C67 1.317(16) . ?
C31 H31 0.9400 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 H98C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C108 H10F 0.9700 . ?
C108 H10G 0.9700 . ?
C108 H10H 0.9700 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C34 H34 0.9400 . ?
C34 C35 1.375(15) . ?
C35 C36 1.336(17) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C67 H67 0.9400 . ?
C36 H36 0.9400 . ?
C36 C37 1.323(19) . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C106 H10K 0.9700 . ?
C37 H37 0.9400 . ?

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
C48 N41 C49 117.9(7) . . ?
C58 N51 C59 118.2(7) . . ?
C51 N50 C50 120.4(8) . . ?
C41 N40 C40 118.7(7) . . ?
C21 N20 C20 116.3(7) . . ?
C18 N11 C19 120.5(8) . . ?
C61 N60 C60 120.1(8) . . ?
C28 N21 C29 116.2(10) . . ?
C11 N10 C10 117.0(9) . . ?
C31 N30 C30 118.3(9) . . ?
C57 C52 C51 119.8(8) . . ?
C57 C52 C53 123.3(8) . . ?
C53 C52 C51 116.9(8) . . ?
C81 C80 C85 116.3(8) . . ?
C81 C80 C59 121.5(8) . . ?
C85 C80 C59 122.1(8) . . ?
C85 C84 C83 118.2(7) . . ?
C85 C84 C10 121.3(7) . . ?
C83 C84 C10 120.4(7) . . ?
C68 N61 C69 121.1(10) . . ?
C80 C81 C86 115.8(8) . . ?
C82 C81 C80 124.2(8) . . ?
C82 C81 C86 120.0(8) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(8) . . ?
C71 C72 C50 118.7(8) . . ?
C73 C72 C71 122.4(8) . . ?
C73 C72 C50 118.8(8) . . ?
C72 C71 C70 119.5(8) . . ?
C72 C71 C76 122.8(8) . . ?
C70 C71 C76 117.7(9) . . ?
N50 C51 C52 119.9(8) . . ?
N50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N51 C58 H58 119.7 . . ?
N51 C58 C55 120.6(8) . . ?
C55 C58 H58 119.7 . . ?
C80 C85 C88 119.8(9) . . ?
C84 C85 C80 122.2(7) . . ?
C84 C85 C88 118.0(8) . . ?
C52 C57 C56 120.5(8) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C81 C82 C83 119.6(7) . . ?
C81 C82 C49 122.5(8) . . ?
C83 C82 C49 117.9(7) . . ?
C304 C303 I303 120.2(7) . . ?
C302 C303 I303 121.8(7) . . ?
C302 C303 C304 118.0(9) . . ?
C71 C70 C69 122.1(8) . . ?
C75 C70 C71 120.2(8) . . ?
C75 C70 C69 117.6(9) . . ?
C47 C42 C41 121.1(7) . . ?
C43 C42 C47 117.3(8) . . ?
C43 C42 C41 121.6(8) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(8) . . ?
C24 C23 H23 119.7 . . ?
C56 C55 C58 120.7(7) . . ?
C54 C55 C56 117.5(8) . . ?
C54 C55 C58 121.8(8) . . ?
C84 C83 C82 119.1(7) . . ?
C84 C83 C87 120.2(8) . . ?
C82 C83 C87 120.7(7) . . ?
C95 C90 C60 120.2(9) . . ?
C95 C90 C91 119.2(8) . . ?
C91 C90 C60 120.5(8) . . ?
N41 C49 C82 119.3(7) . . ?
N41 C49 H49A 107.5 . . ?
N41 C49 H49B 107.5 . . ?
C82 C49 H49A 107.5 . . ?
C82 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C52 C53 H53 122.2 . . ?
C52 C53 C54 115.6(8) . . ?
C54 C53 H53 122.2 . . ?
C70 C75 C74 121.0(8) . . ?
C70 C75 C78 118.4(9) . . ?
C74 C75 C78 120.6(8) . . ?
C75 C74 C73 117.4(8) . . ?
C75 C74 C20 122.4(8) . . ?
C73 C74 C20 120.1(8) . . ?
N60 C60 C90 117.0(8) . . ?
N60 C60 H60A 108.0 . . ?
N60 C60 H60B 108.0 . . ?
C90 C60 H60A 108.0 . . ?
C90 C60 H60B 108.0 . . ?
H60A C60 H60B 107.3 . . ?
N11 C18 H18 120.4 . . ?
N11 C18 C15 119.3(9) . . ?
C15 C18 H18 120.4 . . ?
C90 C95 C98 118.4(9) . . ?
C94 C95 C90 120.1(9) . . ?
C94 C95 C98 121.5(9) . . ?
N51 C59 H59 119.2 . . ?
C80 C59 N51 121.6(7) . . ?
C80 C59 H59 119.2 . . ?
C46 C45 C48 120.2(7) . . ?
C46 C45 C44 119.2(8) . . ?
C44 C45 C48 120.5(7) . . ?
C72 C73 C74 119.0(9) . . ?
C72 C73 C77 122.7(8) . . ?
C74 C73 C77 118.1(8) . . ?
C24 C25 C28 123.4(9) . . ?
C26 C25 C24 115.9(8) . . ?
C26 C25 C28 120.6(9) . . ?
C42 C47 H47 119.1 . . ?
C46 C47 C42 121.9(8) . . ?
C46 C47 H47 119.1 . . ?
C55 C54 C53 123.4(8) . . ?
C55 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C23 C22 C21 122.0(8) . . ?
C27 C22 C23 119.5(8) . . ?
C27 C22 C21 118.5(8) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.3(8) . . ?
C47 C46 H46 120.4 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(9) . . ?
C25 C24 H24 119.2 . . ?
C95 C94 C93 119.3(8) . . ?
C95 C94 C40 119.8(10) . . ?
C93 C94 C40 120.8(9) . . ?
C16 C15 C18 121.4(10) . . ?
C14 C15 C18 118.6(10) . . ?
C14 C15 C16 120.0(9) . . ?
N41 C48 C45 122.0(8) . . ?
N41 C48 H48 119.0 . . ?
C45 C48 H48 119.0 . . ?
N20 C21 C22 124.1(8) . . ?
N20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 C17 121.7(9) . . ?
C17 C12 C11 118.0(9) . . ?
C93 C92 C91 122.6(9) . . ?
C93 C92 C30 120.8(8) . . ?
C91 C92 C30 116.5(8) . . ?
N40 C41 C42 120.4(7) . . ?
N40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N60 C61 H61 119.9 . . ?
N60 C61 C62 120.2(8) . . ?
C62 C61 H61 119.9 . . ?
C94 C93 C97 119.0(8) . . ?
C92 C93 C94 119.7(8) . . ?
C92 C93 C97 121.2(9) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.3(10) . . ?
C17 C16 H16 120.9 . . ?
N50 C50 C72 119.7(7) . . ?
N50 C50 H50A 107.4 . . ?
N50 C50 H50B 107.4 . . ?
C72 C50 H50A 107.4 . . ?
C72 C50 H50B 107.4 . . ?
H50A C50 H50B 106.9 . . ?
C38 N31 C39 118.1(9) . . ?
N21 C28 C25 125.7(10) . . ?
N21 C28 H28 117.2 . . ?
C25 C28 H28 117.2 . . ?
C201 C200 I200 123.3(7) . . ?
C205 C200 I200 120.7(7) . . ?
C205 C200 C201 115.5(8) . . ?
N10 C10 C84 112.5(7) . . ?
N10 C10 H10A 109.1 . . ?
N10 C10 H10B 109.1 . . ?
C84 C10 H10A 109.1 . . ?
C84 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C22 C27 H27 120.6 . . ?
C22 C27 C26 118.7(9) . . ?
C26 C27 H27 120.6 . . ?
C102 C103 C107 118.7(9) . . ?
C104 C103 C102 115.8(11) . . ?
C104 C103 C107 125.2(10) . . ?
C102 C101 C100 118.1(9) . . ?
C102 C101 C106 119.6(11) . . ?
C100 C101 C106 122.3(13) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(9) . . ?
C13 C14 H14 119.4 . . ?
N11 C19 H19A 108.0 . . ?
N11 C19 H19B 108.0 . . ?
N11 C19 C104 117.3(8) . . ?
H19A C19 H19B 107.2 . . ?
C104 C19 H19A 108.0 . . ?
C104 C19 H19B 108.0 . . ?
C303 C304 F304 118.2(9) . . ?
C305 C304 F304 118.5(9) . . ?
C305 C304 C303 123.1(9) . . ?
C12 C13 C14 117.8(9) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.8(8) . . ?
C43 C44 H44 120.1 . . ?
N10 C11 C12 123.2(10) . . ?
N10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C64 C65 C68 123.5(10) . . ?
C64 C65 C66 116.4(9) . . ?
C66 C65 C68 119.8(9) . . ?
C90 C91 C96 118.3(8) . . ?
C92 C91 C90 118.8(8) . . ?
C92 C91 C96 122.8(9) . . ?
C103 C102 C29 114.1(11) . . ?
C101 C102 C103 120.6(9) . . ?
C101 C102 C29 124.8(9) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N61 C69 C70 117.4(7) . . ?
N61 C69 H69A 107.9 . . ?
N61 C69 H69B 107.9 . . ?
C70 C69 H69A 107.9 . . ?
C70 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C12 C17 C16 121.0(9) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N20 C20 C74 114.4(7) . . ?
N20 C20 H20A 108.7 . . ?
N20 C20 H20B 108.7 . . ?
C74 C20 H20A 108.7 . . ?
C74 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C103 C104 C19 115.5(11) . . ?
C103 C104 C105 123.2(10) . . ?
C105 C104 C19 121.0(9) . . ?
C63 C62 C61 115.9(9) . . ?
C67 C62 C61 125.3(10) . . ?
C67 C62 C63 118.6(10) . . ?
F202 C202 C203 117.2(9) . . ?
C201 C202 F202 122.2(9) . . ?
C201 C202 C203 120.6(10) . . ?
N61 C68 C65 126.2(11) . . ?
N61 C68 H68 116.9 . . ?
C65 C68 H68 116.9 . . ?
C301 C300 I300 122.0(8) . . ?
C301 C300 C305 118.8(9) . . ?
C305 C300 I300 119.2(8) . . ?
C101 C100 C39 117.0(10) . . ?
C105 C100 C101 123.7(11) . . ?
C105 C100 C39 119.3(10) . . ?
N21 C29 C102 110.3(8) . . ?
N21 C29 H29A 109.6 . . ?
N21 C29 H29B 109.6 . . ?
C102 C29 H29A 109.6 . . ?
C102 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.2(8) . . ?
C44 C43 H43 118.9 . . ?
N31 C38 H38 118.6 . . ?
N31 C38 C35 122.8(10) . . ?
C35 C38 H38 118.6 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F201 C201 C200 118.2(8) . . ?
C202 C201 F201 117.2(9) . . ?
C202 C201 C200 124.6(9) . . ?
C65 C64 H64 118.3 . . ?
C65 C64 C63 123.4(10) . . ?
C63 C64 H64 118.3 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N40 C40 C94 121.9(7) . . ?
N40 C40 H40A 106.9 . . ?
N40 C40 H40B 106.9 . . ?
C94 C40 H40A 106.9 . . ?
C94 C40 H40B 106.9 . . ?
H40A C40 H40B 106.7 . . ?
C202 C203 I203 122.0(8) . . ?
C204 C203 I203 120.8(8) . . ?
C204 C203 C202 117.0(9) . . ?
F205 C205 C200 120.6(8) . . ?
F205 C205 C204 118.0(9) . . ?
C200 C205 C204 121.3(9) . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C25 C26 C27 123.4(9) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C62 C63 H63 121.0 . . ?
C64 C63 C62 118.1(9) . . ?
C64 C63 H63 121.0 . . ?
C103 C107 H10C 109.5 . . ?
C103 C107 H10D 109.5 . . ?
C103 C107 H10E 109.5 . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C104 C105 C108 119.6(10) . . ?
C100 C105 C104 118.4(9) . . ?
C100 C105 C108 121.9(11) . . ?
C33 C32 C31 123.4(13) . . ?
C33 C32 C37 114.5(12) . . ?
C31 C32 C37 121.8(11) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(11) . . ?
C34 C33 H33 119.6 . . ?
N30 C30 C92 113.0(7) . . ?
N30 C30 H30A 109.0 . . ?
N30 C30 H30B 109.0 . . ?
C92 C30 H30A 109.0 . . ?
C92 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
F301 C301 C302 119.3(9) . . ?
C300 C301 F301 119.9(9) . . ?
C300 C301 C302 120.5(9) . . ?
F204 C204 C203 120.8(9) . . ?
F204 C204 C205 118.0(10) . . ?
C203 C204 C205 121.0(9) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.9(11) . . ?
C67 C66 H66 119.6 . . ?
N30 C31 C32 124.6(11) . . ?
N30 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
F305 C305 C304 118.9(10) . . ?
F305 C305 C300 122.6(9) . . ?
C304 C305 C300 118.5(9) . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C105 C108 H10F 109.5 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
F302 C302 C301 117.1(8) . . ?
C303 C302 F302 121.8(9) . . ?
C303 C302 C301 120.6(9) . . ?
N31 C39 C100 115.9(8) . . ?
N31 C39 H39A 108.3 . . ?
N31 C39 H39B 108.3 . . ?
C100 C39 H39A 108.3 . . ?
C100 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(11) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C38 119.3(11) . . ?
C36 C35 C38 121.3(10) . . ?
C36 C35 C34 119.4(12) . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C62 C67 H67 118.8 . . ?
C66 C67 C62 122.4(13) . . ?
C66 C67 H67 118.8 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(11) . . ?
C37 C36 H36 118.6 . . ?
C101 C106 H10I 109.5 . . ?
C101 C106 H10J 109.5 . . ?
C101 C106 H10K 109.5 . . ?
H10I C106 H10J 109.5 . . ?
H10I C106 H10K 109.5 . . ?
H10J C106 H10K 109.5 . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.8(12) . . ?
C36 C37 H37 119.1 . . ?

_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 -0.364 -0.458 5109.9 1658.5 'disordered chloroform and acetonitrile'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pms3cf8_auto_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2115253'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H49 Cl3 F8 I4 N6'
_chemical_formula_weight         1632.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6891(4)
_cell_length_b                   15.0515(2)
_cell_length_c                   15.8495(4)
_cell_angle_alpha                96.972(2)
_cell_angle_beta                 106.882(2)
_cell_angle_gamma                91.054(2)
_cell_volume                     3323.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34080
_cell_measurement_theta_min      2.0990
_cell_measurement_theta_max      30.7200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.059
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17048
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         31.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17048
_reflns_number_gt                13997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²+9.2023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     shelxt
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17048
_refine_ls_number_parameters     786
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.04306(3) 0.91078(2) -0.12701(2) 0.03296(10) Uani 1 1 d . . . . .
I2 I 0.36099(2) 0.66912(2) 0.16605(2) 0.02740(9) Uani 1 1 d . . . . .
I3 I 0.30022(2) 0.36148(2) 0.10623(2) 0.02902(9) Uani 1 1 d . . . . .
I4 I 0.59977(2) 0.12151(2) 0.41562(2) 0.02829(9) Uani 1 1 d . . . . .
F1 F 0.1683(2) 0.6088(2) 0.0053(2) 0.0339(7) Uani 1 1 d . . . . .
F2 F 0.0481(2) 0.7015(2) -0.1057(2) 0.0388(8) Uani 1 1 d . . . . .
F3 F 0.2186(3) 0.9705(2) 0.0459(3) 0.0498(10) Uani 1 1 d . . . . .
F4 F 0.3398(3) 0.8779(2) 0.1566(3) 0.0514(10) Uani 1 1 d . . . . .
F5 F 0.4252(3) 0.0619(2) 0.2420(3) 0.0549(11) Uani 1 1 d . . . . .
F6 F 0.3133(3) 0.1533(3) 0.1230(3) 0.0559(11) Uani 1 1 d . . . . .
F7 F 0.4588(3) 0.4241(2) 0.2944(2) 0.0381(8) Uani 1 1 d . . . . .
F8 F 0.5732(2) 0.3328(2) 0.4117(2) 0.0363(7) Uani 1 1 d . . . . .
N1 N 0.5192(3) 0.6171(3) 0.3115(3) 0.0212(7) Uani 1 1 d . . . . .
N2 N 0.8697(3) 0.6326(3) 0.6653(3) 0.0264(8) Uani 1 1 d . . . . .
N3 N 0.7244(3) 0.9942(3) 0.5194(3) 0.0235(5) Uani 1 1 d . U . . .
N4 N 1.1955(3) 0.6013(3) 0.4015(3) 0.0261(8) Uani 1 1 d . . . . .
N5 N 0.8407(3) 0.5872(3) 0.0506(2) 0.0206(7) Uani 1 1 d . . . . .
N6 N 1.0507(3) 0.9644(3) 0.2557(3) 0.0229(8) Uani 1 1 d . . . . .
C1 C 0.7376(3) 0.5654(3) 0.1393(3) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.7153(3) 0.5994(3) 0.2164(3) 0.0237(9) Uani 1 1 d . . . . .
H2 H 0.759996 0.638718 0.261427 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6274(3) 0.5758(3) 0.2277(3) 0.0229(9) Uani 1 1 d . . . . .
C4 C 0.6038(3) 0.6162(3) 0.3077(3) 0.0224(9) Uani 1 1 d . . . . .
H4 H 0.653798 0.642365 0.357886 0.027 Uiso 1 1 calc R U . . .
C5 C 1.0092(3) 0.9318(3) 0.3061(3) 0.0233(9) Uani 1 1 d . . . . .
H5A H 1.011125 0.869316 0.310069 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4998(3) 0.6547(3) 0.3942(3) 0.0199(8) Uani 1 1 d . . . . .
H7A H 0.475122 0.604983 0.418469 0.024 Uiso 1 1 calc R U . . .
H7B H 0.448010 0.696433 0.378570 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5810(3) 0.7039(3) 0.4676(3) 0.0180(8) Uani 1 1 d . . . . .
C9 C 0.5931(3) 0.7972(3) 0.4739(3) 0.0190(8) Uani 1 1 d . . . . .
C10 C 0.6616(3) 0.8448(3) 0.5481(3) 0.0190(8) Uani 1 1 d . . . . .
C11 C 0.6649(3) 0.9460(3) 0.5603(3) 0.0230(6) Uani 1 1 d . U . . .
H11A H 0.598817 0.964416 0.537301 0.028 Uiso 1 1 calc R U . . .
H11B H 0.686316 0.966784 0.625044 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1349(4) 0.8362(3) -0.0351(3) 0.0247(6) Uani 1 1 d . U . . .
C13 C 0.7866(3) 0.9527(3) 0.4890(3) 0.0227(6) Uani 1 1 d . U . . .
H13 H 0.792586 0.890528 0.493442 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8488(3) 0.9982(3) 0.4476(3) 0.0198(8) Uani 1 1 d . . . . .
C15 C 0.9020(3) 0.9476(3) 0.4007(3) 0.0225(9) Uani 1 1 d . . . . .
H15 H 0.899210 0.884174 0.398022 0.027 Uiso 1 1 calc R U . . .
C16 C 0.9582(3) 0.9876(3) 0.3585(3) 0.0219(9) Uani 1 1 d . . . . .
C19 C 1.1010(4) 0.9049(3) 0.2055(3) 0.0247(9) Uani 1 1 d . . . . .
H19A H 1.170005 0.921239 0.230899 0.030 Uiso 1 1 calc R U . . .
H19B H 1.082091 0.919074 0.143645 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0879(3) 0.8045(3) 0.2012(3) 0.0211(9) Uani 1 1 d . . . . .
C21 C 1.0132(3) 0.7583(3) 0.1332(3) 0.0195(8) Uani 1 1 d . . . . .
C22 C 1.0075(3) 0.6641(3) 0.1220(3) 0.0173(8) Uani 1 1 d . . . . .
C23 C 0.9340(3) 0.6136(3) 0.0416(3) 0.0214(9) Uani 1 1 d . . . . .
H23A H 0.922736 0.650984 -0.007251 0.026 Uiso 1 1 calc R U . . .
H23B H 0.962525 0.558428 0.022652 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2062(4) 0.8807(3) 0.0333(3) 0.0265(7) Uani 1 1 d . U . . .
C25 C 0.8283(3) 0.5949(3) 0.1267(3) 0.0229(9) Uani 1 1 d . . . . .
H25 H 0.878643 0.620360 0.176956 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5636(3) 0.5147(3) 0.1626(3) 0.0276(10) Uani 1 1 d . . . . .
H26 H 0.503901 0.497835 0.169642 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5881(4) 0.4789(4) 0.0876(3) 0.0304(10) Uani 1 1 d . . . . .
H27 H 0.545371 0.436514 0.044185 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6730(3) 0.5040(3) 0.0755(3) 0.0274(10) Uani 1 1 d . . . . .
H28 H 0.688253 0.479601 0.023463 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7213(3) 0.7981(3) 0.6112(3) 0.0204(8) Uani 1 1 d . . . . .
C30 C 0.7116(3) 0.7043(3) 0.6030(3) 0.0201(8) Uani 1 1 d . . . . .
C31 C 0.6422(3) 0.6568(3) 0.5311(3) 0.0194(8) Uani 1 1 d . . . . .
C32 C 0.7755(3) 0.6548(3) 0.6739(3) 0.0244(9) Uani 1 1 d . . . . .
H32A H 0.785216 0.691682 0.732338 0.029 Uiso 1 1 calc R U . . .
H32B H 0.740673 0.598258 0.675124 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2698(4) 0.8332(4) 0.0920(4) 0.0317(11) Uani 1 1 d . . . . .
C34 C 0.8910(3) 0.6411(3) 0.5951(3) 0.0244(9) Uani 1 1 d . . . . .
H34 H 0.844726 0.660577 0.546309 0.029 Uiso 1 1 calc R U . . .
C35 C 0.9866(3) 0.6216(3) 0.5870(3) 0.0244(9) Uani 1 1 d . . . . .
C36 C 1.0059(3) 0.6262(3) 0.5072(3) 0.0229(9) Uani 1 1 d . . . . .
H36 H 0.956640 0.640015 0.457439 0.028 Uiso 1 1 calc R U . . .
C37 C 1.0969(3) 0.6108(3) 0.4982(3) 0.0235(9) Uani 1 1 d . . . . .
C38 C 1.1163(3) 0.6197(3) 0.4133(3) 0.0233(9) Uani 1 1 d . . . . .
H38 H 1.067958 0.639721 0.366385 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2602(3) 0.7395(3) 0.0810(3) 0.0210(9) Uani 1 1 d . . . . .
C40 C 1.2143(3) 0.6136(3) 0.3170(3) 0.0230(9) Uani 1 1 d . . . . .
H40A H 1.218233 0.553524 0.285512 0.028 Uiso 1 1 calc R U . . .
H40B H 1.277721 0.645188 0.331489 0.028 Uiso 1 1 calc R U . . .
C41 C 1.1433(3) 0.6645(3) 0.2529(3) 0.0198(8) Uani 1 1 d . . . . .
C42 C 1.0708(3) 0.6168(3) 0.1826(3) 0.0192(8) Uani 1 1 d . . . . .
C43 C 1.0589(4) 0.6013(4) 0.6597(4) 0.0362(12) Uani 1 1 d . . . . .
H43 H 1.046467 0.598264 0.714855 0.043 Uiso 1 1 calc R U . . .
C44 C 1.1492(4) 0.5857(5) 0.6520(4) 0.0445(15) Uani 1 1 d . . . . .
H44 H 1.197907 0.571292 0.701867 0.053 Uiso 1 1 calc R U . . .
C45 C 1.1691(4) 0.5908(4) 0.5714(4) 0.0358(12) Uani 1 1 d . . . . .
H45 H 1.231257 0.580822 0.566713 0.043 Uiso 1 1 calc R U . . .
C46 C 1.1519(3) 0.7584(3) 0.2621(3) 0.0210(9) Uani 1 1 d . . . . .
C47 C 0.9390(4) 0.8083(3) 0.0715(3) 0.0283(10) Uani 1 1 d . . . . .
H47A H 0.878129 0.772888 0.051670 0.042 Uiso 1 1 calc R U . . .
H47B H 0.959818 0.818007 0.019815 0.042 Uiso 1 1 calc R U . . .
H47C H 0.930992 0.866311 0.103280 0.042 Uiso 1 1 calc R U . . .
C48 C 1.0615(4) 0.5152(3) 0.1736(3) 0.0258(10) Uani 1 1 d . . . . .
H48A H 1.075342 0.496174 0.232860 0.039 Uiso 1 1 calc R U . . .
H48B H 1.106683 0.489656 0.143769 0.039 Uiso 1 1 calc R U . . .
H48C H 0.996436 0.494121 0.138519 0.039 Uiso 1 1 calc R U . . .
C49 C 1.2304(4) 0.8091(4) 0.3373(4) 0.0306(11) Uani 1 1 d . . . . .
H49A H 1.249969 0.772848 0.386215 0.046 Uiso 1 1 calc R U . . .
H49B H 1.207127 0.865647 0.358472 0.046 Uiso 1 1 calc R U . . .
H49C H 1.285033 0.821859 0.316120 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6318(4) 0.5553(3) 0.5206(4) 0.0267(10) Uani 1 1 d . . . . .
H50A H 0.694878 0.531199 0.540403 0.040 Uiso 1 1 calc R U . . .
H50B H 0.601220 0.532188 0.457982 0.040 Uiso 1 1 calc R U . . .
H50C H 0.592520 0.537024 0.556750 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5342(4) 0.8463(3) 0.4002(3) 0.0258(9) Uani 1 1 d . . . . .
H51A H 0.569022 0.902013 0.398928 0.039 Uiso 1 1 calc R U . . .
H51B H 0.473408 0.860384 0.411302 0.039 Uiso 1 1 calc R U . . .
H51C H 0.521968 0.808231 0.342964 0.039 Uiso 1 1 calc R U . . .
C52 C 0.7978(4) 0.8492(4) 0.6883(3) 0.0294(10) Uani 1 1 d . . . . .
H52A H 0.849410 0.809780 0.710129 0.044 Uiso 1 1 calc R U . . .
H52B H 0.770464 0.869856 0.736284 0.044 Uiso 1 1 calc R U . . .
H52C H 0.822995 0.900959 0.668454 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8574(3) 1.0919(3) 0.4547(3) 0.0228(9) Uani 1 1 d . . . . .
H53 H 0.823502 1.127426 0.487775 0.027 Uiso 1 1 calc R U . . .
C54 C 0.9149(3) 1.1328(3) 0.4137(3) 0.0245(9) Uani 1 1 d . . . . .
H54 H 0.920247 1.196336 0.418787 0.029 Uiso 1 1 calc R U . . .
C55 C 0.9647(3) 1.0817(3) 0.3653(3) 0.0230(9) Uani 1 1 d . . . . .
H55 H 1.003417 1.110236 0.336583 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1839(4) 0.6986(3) 0.0164(3) 0.0248(9) Uani 1 1 d . . . . .
C57 C 0.1211(3) 0.7460(3) -0.0427(3) 0.0249(7) Uani 1 1 d . U . . .
C58 C 0.3874(4) 0.2891(3) 0.2039(3) 0.0257(6) Uani 1 1 d . U . . .
C59 C 0.4508(4) 0.3336(3) 0.2785(3) 0.0255(7) Uani 1 1 d . U . . .
C60 C 0.5107(3) 0.2872(3) 0.3406(3) 0.0237(9) Uani 1 1 d . . . . .
C61 C 0.5030(3) 0.1948(3) 0.3285(3) 0.0218(9) Uani 1 1 d . . . . .
C62 C 0.4365(4) 0.1519(4) 0.2561(4) 0.0321(11) Uani 1 1 d . . . . .
C63 C 0.3774(4) 0.1982(3) 0.1928(3) 0.0280(7) Uani 1 1 d . U . . .
C17 C 0.6327(13) 0.1599(18) 0.1559(16) 0.085(7) Uani 0.531(16) 1 d . U P A 2
H17 H 0.588338 0.153669 0.192486 0.127 Uiso 0.531(16) 1 calc R U P A 2
Cl5 Cl 0.6414(11) 0.2718(9) 0.1191(9) 0.134(4) Uani 0.531(16) 1 d . U P A 2
Cl6 Cl 0.7451(8) 0.1353(14) 0.2015(10) 0.151(5) Uani 0.531(16) 1 d . U P A 2
Cl8 Cl 0.5987(6) 0.0932(6) 0.0457(5) 0.107(3) Uani 0.531(16) 1 d . U P A 2
C18 C 0.662(2) 0.166(3) 0.131(2) 0.109(10) Uani 0.469(16) 1 d . U P A 3
H18 H 0.701716 0.162518 0.089186 0.163 Uiso 0.469(16) 1 calc R U P A 3
Cl9 Cl 0.5490(10) 0.1031(10) 0.0891(10) 0.171(7) Uani 0.469(16) 1 d . U P A 3
Cl10 Cl 0.6128(10) 0.2686(12) 0.1461(13) 0.139(5) Uani 0.469(16) 1 d . U P A 3
Cl11 Cl 0.7183(15) 0.1453(14) 0.2329(8) 0.152(6) Uani 0.469(16) 1 d . U P A 3


_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 C12 2.125(5) . ?
I2 C39 2.093(5) . ?
I3 C58 2.128(5) . ?
I4 C61 2.104(5) . ?
F1 C56 1.348(5) . ?
F2 C57 1.336(6) . ?
F3 C24 1.344(6) . ?
F4 C33 1.324(6) . ?
F5 C62 1.345(6) . ?
F6 C63 1.326(6) . ?
F7 C59 1.351(6) . ?
F8 C60 1.331(6) . ?
N1 C4 1.261(6) . ?
N1 C7 1.471(6) . ?
N2 C34 1.261(6) . ?
N2 C32 1.470(6) . ?
N3 C13 1.290(6) . ?
N3 C11 1.460(6) . ?
N4 C38 1.261(6) . ?
N4 C40 1.474(6) . ?
N5 C25 1.263(6) . ?
N5 C23 1.471(6) . ?
N6 C5 1.271(6) . ?
N6 C19 1.474(6) . ?
C1 C2 1.396(6) . ?
C1 C28 1.400(7) . ?
C1 C25 1.471(6) . ?
C2 C3 1.399(6) . ?
C3 C26 1.402(7) . ?
C3 C4 1.473(6) . ?
C5 C16 1.475(6) . ?
C7 C8 1.509(6) . ?
C8 C9 1.400(6) . ?
C8 C31 1.413(6) . ?
C9 C10 1.411(7) . ?
C9 C51 1.518(6) . ?
C10 C29 1.396(6) . ?
C10 C11 1.510(6) . ?
C12 C57 1.354(7) . ?
C12 C24 1.363(7) . ?
C13 C14 1.473(6) . ?
C14 C53 1.401(6) . ?
C14 C15 1.402(6) . ?
C15 C16 1.375(7) . ?
C16 C55 1.406(6) . ?
C19 C20 1.510(6) . ?
C20 C21 1.396(7) . ?
C20 C46 1.399(7) . ?
C21 C22 1.405(6) . ?
C21 C47 1.517(6) . ?
C22 C42 1.402(6) . ?
C22 C23 1.518(6) . ?
C24 C33 1.389(7) . ?
C26 C27 1.390(7) . ?
C27 C28 1.369(7) . ?
C29 C30 1.402(7) . ?
C29 C52 1.513(7) . ?
C30 C31 1.396(7) . ?
C30 C32 1.522(6) . ?
C31 C50 1.516(6) . ?
C33 C39 1.399(7) . ?
C34 C35 1.478(7) . ?
C35 C36 1.383(6) . ?
C35 C43 1.391(7) . ?
C36 C37 1.405(6) . ?
C37 C45 1.394(7) . ?
C37 C38 1.475(6) . ?
C39 C56 1.356(7) . ?
C40 C41 1.520(6) . ?
C41 C46 1.403(6) . ?
C41 C42 1.407(6) . ?
C42 C48 1.519(6) . ?
C43 C44 1.388(7) . ?
C44 C45 1.402(8) . ?
C46 C49 1.511(7) . ?
C53 C54 1.382(7) . ?
C54 C55 1.387(6) . ?
C56 C57 1.387(7) . ?
C58 C63 1.358(7) . ?
C58 C59 1.364(7) . ?
C59 C60 1.385(7) . ?
C60 C61 1.380(7) . ?
C61 C62 1.355(7) . ?
C62 C63 1.390(7) . ?
C17 Cl6 1.67(2) . ?
C17 Cl8 1.83(3) . ?
C17 Cl5 1.86(3) . ?
C18 Cl11 1.66(3) . ?
C18 Cl10 1.74(4) . ?
C18 Cl9 1.80(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C7 120.0(4) . . ?
C34 N2 C32 121.2(4) . . ?
C13 N3 C11 120.1(4) . . ?
C38 N4 C40 120.5(4) . . ?
C25 N5 C23 119.7(4) . . ?
C5 N6 C19 119.4(4) . . ?
C2 C1 C28 119.2(4) . . ?
C2 C1 C25 119.5(4) . . ?
C28 C1 C25 121.4(4) . . ?
C1 C2 C3 120.4(4) . . ?
C2 C3 C26 119.3(4) . . ?
C2 C3 C4 119.2(4) . . ?
C26 C3 C4 121.5(4) . . ?
N1 C4 C3 122.1(4) . . ?
N6 C5 C16 122.2(4) . . ?
N1 C7 C8 117.9(4) . . ?
C9 C8 C31 120.3(4) . . ?
C9 C8 C7 119.3(4) . . ?
C31 C8 C7 120.4(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 C51 120.0(4) . . ?
C10 C9 C51 120.4(4) . . ?
C29 C10 C9 119.8(4) . . ?
C29 C10 C11 121.2(4) . . ?
C9 C10 C11 118.9(4) . . ?
N3 C11 C10 118.7(4) . . ?
C57 C12 C24 120.4(5) . . ?
C57 C12 I1 120.5(4) . . ?
C24 C12 I1 119.1(4) . . ?
N3 C13 C14 122.2(4) . . ?
C53 C14 C15 118.5(4) . . ?
C53 C14 C13 121.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C55 119.1(4) . . ?
C15 C16 C5 119.8(4) . . ?
C55 C16 C5 121.1(4) . . ?
N6 C19 C20 119.7(4) . . ?
C21 C20 C46 120.8(4) . . ?
C21 C20 C19 118.8(4) . . ?
C46 C20 C19 120.4(4) . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 C47 121.0(4) . . ?
C22 C21 C47 119.8(4) . . ?
C42 C22 C21 120.7(4) . . ?
C42 C22 C23 119.9(4) . . ?
C21 C22 C23 119.4(4) . . ?
N5 C23 C22 118.4(4) . . ?
F3 C24 C12 122.0(5) . . ?
F3 C24 C33 117.8(4) . . ?
C12 C24 C33 120.2(5) . . ?
N5 C25 C1 121.6(4) . . ?
C27 C26 C3 119.8(4) . . ?
C28 C27 C26 120.8(5) . . ?
C27 C28 C1 120.5(4) . . ?
C10 C29 C30 120.5(4) . . ?
C10 C29 C52 119.6(4) . . ?
C30 C29 C52 119.9(4) . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 C32 120.2(4) . . ?
C29 C30 C32 119.7(4) . . ?
C30 C31 C8 119.5(4) . . ?
C30 C31 C50 120.8(4) . . ?
C8 C31 C50 119.7(4) . . ?
N2 C32 C30 117.6(4) . . ?
F4 C33 C24 119.0(5) . . ?
F4 C33 C39 121.3(5) . . ?
C24 C33 C39 119.8(5) . . ?
N2 C34 C35 121.4(4) . . ?
C36 C35 C43 119.2(4) . . ?
C36 C35 C34 120.0(4) . . ?
C43 C35 C34 120.8(4) . . ?
C35 C36 C37 121.3(4) . . ?
C45 C37 C36 119.2(4) . . ?
C45 C37 C38 120.7(4) . . ?
C36 C37 C38 120.0(4) . . ?
N4 C38 C37 121.5(4) . . ?
C56 C39 C33 118.0(5) . . ?
C56 C39 I2 122.9(4) . . ?
C33 C39 I2 119.1(3) . . ?
N4 C40 C41 117.6(4) . . ?
C46 C41 C42 120.2(4) . . ?
C46 C41 C40 120.1(4) . . ?
C42 C41 C40 119.7(4) . . ?
C22 C42 C41 119.3(4) . . ?
C22 C42 C48 120.9(4) . . ?
C41 C42 C48 119.8(4) . . ?
C44 C43 C35 120.3(5) . . ?
C43 C44 C45 120.7(5) . . ?
C37 C45 C44 119.3(5) . . ?
C20 C46 C41 119.7(4) . . ?
C20 C46 C49 120.4(4) . . ?
C41 C46 C49 119.9(4) . . ?
C54 C53 C14 120.3(4) . . ?
C53 C54 C55 120.4(4) . . ?
C54 C55 C16 120.1(4) . . ?
F1 C56 C39 120.7(4) . . ?
F1 C56 C57 117.3(4) . . ?
C39 C56 C57 122.0(5) . . ?
F2 C57 C12 121.6(4) . . ?
F2 C57 C56 119.0(4) . . ?
C12 C57 C56 119.3(4) . . ?
C63 C58 C59 120.0(5) . . ?
C63 C58 I3 119.6(4) . . ?
C59 C58 I3 120.4(4) . . ?
F7 C59 C58 121.8(5) . . ?
F7 C59 C60 117.4(4) . . ?
C58 C59 C60 120.8(5) . . ?
F8 C60 C61 121.3(4) . . ?
F8 C60 C59 119.3(4) . . ?
C61 C60 C59 119.4(4) . . ?
C62 C61 C60 118.8(5) . . ?
C62 C61 I4 120.5(4) . . ?
C60 C61 I4 120.6(3) . . ?
F5 C62 C61 121.1(5) . . ?
F5 C62 C63 117.0(5) . . ?
C61 C62 C63 122.0(5) . . ?
F6 C63 C58 121.4(5) . . ?
F6 C63 C62 119.8(5) . . ?
C58 C63 C62 118.8(5) . . ?
Cl6 C17 Cl8 103.9(16) . . ?
Cl6 C17 Cl5 105.0(14) . . ?
Cl8 C17 Cl5 97.6(12) . . ?
Cl11 C18 Cl10 105(2) . . ?
Cl11 C18 Cl9 111(2) . . ?
Cl10 C18 Cl9 94.7(16) . . ?

_refine_diff_density_max         4.355
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.193




####################################################################### 
# 
# 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_sh_bms_034_0m
_database_code_depnum_ccdc_archive 'CCDC 2115251'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F5 I, C48 H48 N6, C H4 O'
_chemical_formula_sum            'C55 H52 F5 I N6 O'
_chemical_formula_weight         1034.92
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0972(18)
_cell_length_b                   15.049(3)
_cell_length_c                   15.5995(18)
_cell_angle_alpha                116.465(5)
_cell_angle_beta                 108.720(5)
_cell_angle_gamma                90.484(7)
_cell_volume                     2369.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.890
_cell_measurement_theta_min      2.622
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7992
_reflns_number_total             9695
_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       'SAINT V8.40A (2016)'
_computing_data_collection       'Bruker Apex3 suite, 2021'
_computing_data_reduction        'SAINT V8.40A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.081
_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)+(0.0285P)²+2.0023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0793
_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, All O(H) groups
2. Restrained distances
 C101-I10A
 2.01 with sigma of 0.01
 C100-F11A
 1.34 with sigma of 0.01
 C105-F11A
 2.35 with sigma of 0.01
 C101-F11A
 2.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F11A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(I10A)=Sof(F11A)=1-FVAR(1)
 Sof(I10)=Sof(F11)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C10(H10A,H10B), C30(H30A,H30B), C39(H39A,H39B), C20(H20A,
 H20B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C31(H31), C13(H13), C33(H33), C11(H11), C18(H18),
 C38(H38), C28(H28), C25(H25), C37(H37), C17(H17), C35(H35), C27(H27), C36(H36),
  C16(H16), C15(H15), C26(H26)
5.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C200(H20C,H20D,H20E)
5.d Idealised tetrahedral OH refined as rotating group:
 O200(H200)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F15 F 0.93334(15) 1.05178(13) 0.73547(13) 0.0423(4) Uani 1 1 d . . . . .
F13 F 1.08274(17) 1.20709(13) 0.58336(17) 0.0562(5) Uani 1 1 d . . . . .
F14 F 1.09926(15) 1.18364(13) 0.74949(15) 0.0527(5) Uani 1 1 d . . . . .
F12 F 0.89685(19) 1.10001(13) 0.40387(15) 0.0549(5) Uani 1 1 d . . . . .
N10 N 0.65393(18) 0.27680(14) 0.33529(15) 0.0208(4) Uani 1 1 d . . . . .
N31 N 0.00412(18) 0.49218(15) 0.20750(15) 0.0225(5) Uani 1 1 d . . . . .
N11 N 0.47188(18) 0.76208(15) 0.48210(15) 0.0217(4) Uani 1 1 d . . . . .
N30 N 0.12310(18) 0.12344(16) 0.09339(16) 0.0263(5) Uani 1 1 d . . . . .
N20 N 0.43220(19) 0.19613(15) -0.13191(15) 0.0244(5) Uani 1 1 d . . . . .
N21 N 0.25477(19) 0.68263(15) 0.01874(16) 0.0243(5) Uani 1 1 d . . . . .
O200 O 0.24462(19) 0.45713(16) 0.18363(18) 0.0469(5) Uani 1 1 d . . . . .
H200 H 0.1798 0.4640 0.1928 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.3779(2) 0.35828(18) -0.09458(18) 0.0205(5) Uani 1 1 d . . . . .
C4A C 0.2933(2) 0.78069(17) 0.27359(18) 0.0200(5) Uani 1 1 d . . . . .
C1A C 0.2787(2) 0.76320(17) 0.35121(18) 0.0183(5) Uani 1 1 d . . . . .
C21 C 0.4012(2) 0.27252(18) -0.07350(18) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.3927 0.2750 -0.0141 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3743(2) 0.81538(18) 0.45795(18) 0.0214(5) Uani 1 1 d . . . . .
H19A H 0.4098 0.8809 0.4690 0.026 Uiso 1 1 calc R . . . .
H19B H 0.3351 0.8304 0.5085 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4047(2) 0.10600(17) 0.15134(18) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.5326(2) 0.14655(16) 0.07674(18) 0.0193(5) Uani 1 1 d . . . . .
C23 C 0.3462(2) 0.44181(17) -0.02552(18) 0.0193(5) Uani 1 1 d . . . . .
H23 H 0.3393 0.4418 0.0335 0.023 Uiso 1 1 calc R . . . .
C32 C 0.0271(2) 0.20702(18) 0.21583(19) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.5472(2) 0.60759(17) 0.44997(17) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.5173(2) 0.13945(16) 0.15885(17) 0.0177(5) Uani 1 1 d . . . . .
C34 C -0.0392(2) 0.36716(19) 0.25627(18) 0.0215(5) Uani 1 1 d . . . . .
C2A C 0.2010(2) 0.74248(17) 0.17816(18) 0.0210(5) Uani 1 1 d . . . . .
C3A C 0.0865(2) 0.65732(18) 0.23092(18) 0.0201(5) Uani 1 1 d . . . . .
C24 C 0.3244(2) 0.52519(17) -0.04143(18) 0.0188(5) Uani 1 1 d . . . . .
C6A C 0.1774(2) 0.69956(17) 0.32914(18) 0.0196(5) Uani 1 1 d . . . . .
C31 C 0.0854(2) 0.12591(19) 0.16107(19) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.0951 0.0723 0.1778 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5267(2) 0.50461(17) 0.38189(18) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.4545 0.4749 0.3243 0.025 Uiso 1 1 calc R . . . .
C7A C 0.4093(2) 0.8383(2) 0.2927(2) 0.0298(6) Uani 1 1 d . . . . .
H7AA H 0.4048 0.9101 0.3183 0.045 Uiso 1 1 calc GR . . . .
H7AB H 0.4242 0.8125 0.2283 0.045 Uiso 1 1 calc GR . . . .
H7AC H 0.4740 0.8295 0.3438 0.045 Uiso 1 1 calc GR . . . .
C5A C 0.0972(2) 0.68136(18) 0.15670(18) 0.0217(5) Uani 1 1 d . . . . .
C33 C 0.0097(2) 0.28970(18) 0.19804(18) 0.0214(5) Uani 1 1 d . . . . .
H33 H 0.0311 0.2933 0.1460 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3062(2) 0.07836(17) 0.06055(18) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.5855(2) 0.33649(17) 0.32259(18) 0.0201(5) Uani 1 1 d . . . . .
H11 H 0.5154 0.3105 0.2628 0.024 Uiso 1 1 calc R . . . .
C100 C 0.8278(2) 1.00668(19) 0.5619(2) 0.0272(6) Uani 1 1 d D . . . .
C12 C 0.6099(2) 0.44449(17) 0.39666(17) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.4567(2) 0.66724(18) 0.42844(18) 0.0203(5) Uani 1 1 d . . . . .
H18 H 0.3841 0.6333 0.3721 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6537(2) 0.18764(19) 0.0870(2) 0.0277(6) Uani 1 1 d . . . . .
H7A H 0.6967 0.2390 0.1582 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.6441 0.2178 0.0414 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.6985 0.1326 0.0678 0.042 Uiso 1 1 calc GR . . . .
C38 C -0.0507(2) 0.46031(19) 0.24834(19) 0.0242(5) Uani 1 1 d . . . . .
H38 H -0.1034 0.5000 0.2759 0.029 Uiso 1 1 calc R . . . .
C10 C 0.6240(2) 0.16986(17) 0.25648(18) 0.0220(5) Uani 1 1 d . . . . .
H10A H 0.6106 0.1288 0.2884 0.026 Uiso 1 1 calc R . . . .
H10B H 0.6940 0.1516 0.2369 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2865(2) 0.60845(18) 0.03239(18) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.2859 0.6065 0.0923 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3361(2) 0.52518(19) -0.12736(19) 0.0238(5) Uani 1 1 d . . . . .
H25 H 0.3228 0.5819 -0.1386 0.029 Uiso 1 1 calc R . . . .
C37 C -0.0072(2) 0.2017(2) 0.2907(2) 0.0277(6) Uani 1 1 d . . . . .
H37 H 0.0053 0.1459 0.3036 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7153(2) 0.48864(18) 0.48072(18) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.7742 0.4492 0.4906 0.027 Uiso 1 1 calc R . . . .
C30 C 0.1846(2) 0.03976(18) 0.0512(2) 0.0266(6) Uani 1 1 d . . . . .
H30A H 0.1366 -0.0054 -0.0221 0.032 Uiso 1 1 calc R . . . .
H30B H 0.1929 0.0000 0.0885 0.032 Uiso 1 1 calc R . . . .
C35 C -0.0756(2) 0.3584(2) 0.3290(2) 0.0278(6) Uani 1 1 d . . . . .
H35 H -0.1120 0.4094 0.3668 0.033 Uiso 1 1 calc R . . . .
C39 C -0.0221(2) 0.58822(19) 0.2083(2) 0.0263(6) Uani 1 1 d . . . . .
H39A H -0.0577 0.6235 0.2608 0.032 Uiso 1 1 calc R . . . .
H39B H -0.0814 0.5733 0.1406 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3868(2) 0.35960(19) -0.18078(19) 0.0254(6) Uani 1 1 d . . . . .
H27 H 0.4067 0.3029 -0.2292 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3214(2) 0.08570(17) -0.02154(18) 0.0212(5) Uani 1 1 d . . . . .
C9A C 0.1647(2) 0.6716(2) 0.40784(19) 0.0275(6) Uani 1 1 d . . . . .
H9AA H 0.1730 0.6010 0.3869 0.041 Uiso 1 1 calc GR . . . .
H9AB H 0.0865 0.6808 0.4128 0.041 Uiso 1 1 calc GR . . . .
H9AC H 0.2265 0.7150 0.4749 0.041 Uiso 1 1 calc GR . . . .
C36 C -0.0592(2) 0.2766(2) 0.3465(2) 0.0318(6) Uani 1 1 d . . . . .
H36 H -0.0836 0.2716 0.3967 0.038 Uiso 1 1 calc R . . . .
C101 C 0.8215(2) 1.02146(19) 0.4802(2) 0.0300(6) Uani 1 1 d D . . . .
C9 C 0.3894(2) 0.1002(2) 0.24165(19) 0.0279(6) Uani 1 1 d . . . . .
H9A H 0.4048 0.0350 0.2380 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.3082 0.1071 0.2393 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.4454 0.1547 0.3060 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.4350(2) 0.11642(17) -0.01469(17) 0.0197(5) Uani 1 1 d . . . . .
C105 C 0.9225(2) 1.0627(2) 0.6525(2) 0.0305(6) Uani 1 1 d D . . . .
C16 C 0.7350(2) 0.59005(19) 0.55031(19) 0.0280(6) Uani 1 1 d . . . . .
H16 H 0.8065 0.6192 0.6088 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6518(2) 0.64949(18) 0.53567(19) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.6661 0.7189 0.5842 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4533(3) 0.11185(18) -0.10861(19) 0.0263(6) Uani 1 1 d . . . . .
H20A H 0.5362 0.1029 -0.1016 0.032 Uiso 1 1 calc R . . . .
H20B H 0.4015 0.0500 -0.1694 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3672(2) 0.4420(2) -0.1969(2) 0.0277(6) Uani 1 1 d . . . . .
H26 H 0.3748 0.4421 -0.2556 0.033 Uiso 1 1 calc R . . . .
C103 C 0.9993(3) 1.1421(2) 0.5764(3) 0.0387(8) Uani 1 1 d . . . . .
C102 C 0.9054(3) 1.0879(2) 0.4856(2) 0.0354(7) Uani 1 1 d . . . . .
C29 C 0.2152(2) 0.76264(19) 0.09485(19) 0.0256(6) Uani 1 1 d . . . . .
H29A H 0.1381 0.7740 0.0575 0.031 Uiso 1 1 calc R . . . .
H29B H 0.2730 0.8259 0.1284 0.031 Uiso 1 1 calc R . . . .
C104 C 1.0087(2) 1.1303(2) 0.6608(2) 0.0348(7) Uani 1 1 d . . . . .
C8 C 0.2146(2) 0.0607(2) -0.1168(2) 0.0323(6) Uani 1 1 d . . . . .
H8A H 0.1893 -0.0127 -0.1575 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.2354 0.0870 -0.1580 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.1498 0.0915 -0.0969 0.048 Uiso 1 1 calc GR . . . .
C8A C -0.0020(3) 0.6427(2) 0.0531(2) 0.0383(7) Uani 1 1 d . . . . .
H8AA H -0.0565 0.6909 0.0569 0.058 Uiso 1 1 calc GR . . . .
H8AB H -0.0451 0.5773 0.0340 0.058 Uiso 1 1 calc GR . . . .
H8AC H 0.0316 0.6349 0.0012 0.058 Uiso 1 1 calc GR . . . .
C200 C 0.2608(3) 0.3560(2) 0.1535(2) 0.0372(7) Uani 1 1 d . . . . .
H20C H 0.1968 0.3111 0.0886 0.056 Uiso 1 1 calc GR . . . .
H20D H 0.2597 0.3385 0.2067 0.056 Uiso 1 1 calc GR . . . .
H20E H 0.3373 0.3484 0.1444 0.056 Uiso 1 1 calc GR . . . .
I10 I 0.69699(2) 0.90196(2) 0.54561(2) 0.02411(7) Uani 0.8791(8) 1 d . . P A 1
F11 F 0.7312(4) 0.9699(3) 0.3891(3) 0.0435(10) Uani 0.8791(8) 1 d . . P A 1
I10A I 0.7092(4) 0.9339(3) 0.3602(3) 0.0428(8) Uani 0.1209(8) 1 d D . P A 2
F11A F 0.7437(12) 0.9555(16) 0.5682(11) 0.100(8) Uani 0.1209(8) 1 d D U P A 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
F15 C105 1.342(3) . ?
F13 C103 1.343(3) . ?
F14 C104 1.334(3) . ?
F12 C102 1.338(3) . ?
N10 C11 1.264(3) . ?
N10 C10 1.474(3) . ?
N31 C38 1.271(3) . ?
N31 C39 1.478(3) . ?
N11 C19 1.476(3) . ?
N11 C18 1.266(3) . ?
N30 C31 1.265(3) . ?
N30 C30 1.471(3) . ?
N20 C21 1.259(3) . ?
N20 C20 1.471(3) . ?
N21 C28 1.267(3) . ?
N21 C29 1.480(3) . ?
O200 H200 0.8400 . ?
O200 C200 1.415(3) . ?
C22 C21 1.476(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.392(3) . ?
C4A C1A 1.410(3) . ?
C4A C2A 1.397(3) . ?
C4A C7A 1.513(3) . ?
C1A C19 1.520(3) . ?
C1A C6A 1.397(3) . ?
C21 H21 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 C1 1.398(3) . ?
C6 C3 1.408(3) . ?
C6 C9 1.518(3) . ?
C4 C1 1.400(3) . ?
C4 C7 1.517(3) . ?
C4 C2 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(3) . ?
C32 C31 1.479(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.392(3) . ?
C14 C13 1.396(3) . ?
C14 C18 1.472(3) . ?
C14 C15 1.391(3) . ?
C1 C10 1.518(3) . ?
C34 C33 1.395(3) . ?
C34 C38 1.465(3) . ?
C34 C35 1.397(3) . ?
C2A C5A 1.404(3) . ?
C2A C29 1.518(3) . ?
C3A C6A 1.414(3) . ?
C3A C5A 1.399(3) . ?
C3A C39 1.512(3) . ?
C24 C28 1.473(3) . ?
C24 C25 1.392(3) . ?
C6A C9A 1.512(3) . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.392(3) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C5A C8A 1.515(3) . ?
C33 H33 0.9500 . ?
C3 C30 1.515(3) . ?
C3 C5 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.471(3) . ?
C100 C101 1.368(4) . ?
C100 C105 1.379(4) . ?
C100 I10 2.096(3) . ?
C100 F11A 1.326(7) . ?
C12 C17 1.387(3) . ?
C18 H18 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C38 H38 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.380(3) . ?
C5 C2 1.401(3) . ?
C5 C8 1.511(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C36 H36 0.9500 . ?
C101 C102 1.375(4) . ?
C101 F11 1.350(5) . ?
C101 I10A 1.796(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 C20 1.523(3) . ?
C105 C104 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 H26 0.9500 . ?
C103 C102 1.372(4) . ?
C103 C104 1.375(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C200 H20C 0.9800 . ?
C200 H20D 0.9800 . ?
C200 H20E 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
C11 N10 C10 119.3(2) . . ?
C38 N31 C39 115.5(2) . . ?
C18 N11 C19 119.0(2) . . ?
C31 N30 C30 116.6(2) . . ?
C21 N20 C20 120.2(2) . . ?
C28 N21 C29 119.4(2) . . ?
C200 O200 H200 109.5 . . ?
C23 C22 C21 119.2(2) . . ?
C27 C22 C21 122.4(2) . . ?
C27 C22 C23 118.4(2) . . ?
C1A C4A C7A 120.2(2) . . ?
C2A C4A C1A 119.6(2) . . ?
C2A C4A C7A 120.3(2) . . ?
C4A C1A C19 118.6(2) . . ?
C6A C1A C4A 119.9(2) . . ?
C6A C1A C19 121.6(2) . . ?
N20 C21 C22 122.0(2) . . ?
N20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
N11 C19 C1A 118.06(19) . . ?
N11 C19 H19A 107.8 . . ?
N11 C19 H19B 107.8 . . ?
C1A C19 H19A 107.8 . . ?
C1A C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C1 C6 C3 120.0(2) . . ?
C1 C6 C9 119.6(2) . . ?
C3 C6 C9 120.4(2) . . ?
C1 C4 C7 120.2(2) . . ?
C1 C4 C2 119.6(2) . . ?
C2 C4 C7 120.2(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C33 C32 C31 122.6(2) . . ?
C37 C32 C31 118.1(2) . . ?
C37 C32 C33 119.2(2) . . ?
C13 C14 C18 118.6(2) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C18 122.7(2) . . ?
C6 C1 C4 120.3(2) . . ?
C6 C1 C10 120.5(2) . . ?
C4 C1 C10 119.2(2) . . ?
C33 C34 C38 123.5(2) . . ?
C33 C34 C35 119.1(2) . . ?
C35 C34 C38 117.4(2) . . ?
C4A C2A C5A 120.6(2) . . ?
C4A C2A C29 119.9(2) . . ?
C5A C2A C29 119.5(2) . . ?
C6A C3A C39 119.4(2) . . ?
C5A C3A C6A 119.7(2) . . ?
C5A C3A C39 120.9(2) . . ?
C23 C24 C28 118.2(2) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 C28 122.8(2) . . ?
C1A C6A C3A 120.2(2) . . ?
C1A C6A C9A 121.0(2) . . ?
C3A C6A C9A 118.8(2) . . ?
N30 C31 C32 124.1(2) . . ?
N30 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C5A C8A 119.2(2) . . ?
C3A C5A C2A 119.8(2) . . ?
C3A C5A C8A 121.0(2) . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C6 C3 C30 120.2(2) . . ?
C5 C3 C6 119.7(2) . . ?
C5 C3 C30 120.1(2) . . ?
N10 C11 H11 118.7 . . ?
N10 C11 C12 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C101 C100 C105 117.1(2) . . ?
C101 C100 I10 119.9(2) . . ?
C105 C100 I10 123.00(19) . . ?
F11A C100 C101 126.6(6) . . ?
F11A C100 C105 115.5(6) . . ?
C13 C12 C11 119.7(2) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 121.4(2) . . ?
N11 C18 C14 122.6(2) . . ?
N11 C18 H18 118.7 . . ?
C14 C18 H18 118.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N31 C38 C34 125.2(2) . . ?
N31 C38 H38 117.4 . . ?
C34 C38 H38 117.4 . . ?
N10 C10 C1 117.34(19) . . ?
N10 C10 H10A 108.0 . . ?
N10 C10 H10B 108.0 . . ?
C1 C10 H10A 108.0 . . ?
C1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N21 C28 C24 122.2(2) . . ?
N21 C28 H28 118.9 . . ?
C24 C28 H28 118.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
N30 C30 C3 111.23(19) . . ?
N30 C30 H30A 109.4 . . ?
N30 C30 H30B 109.4 . . ?
C3 C30 H30A 109.4 . . ?
C3 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.6 . . ?
N31 C39 C3A 113.0(2) . . ?
N31 C39 H39A 109.0 . . ?
N31 C39 H39B 109.0 . . ?
C3A C39 H39A 109.0 . . ?
C3A C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C3 C5 C8 119.5(2) . . ?
C2 C5 C3 120.0(2) . . ?
C2 C5 C8 120.5(2) . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C100 C101 C102 122.6(3) . . ?
C100 C101 I10A 114.8(3) . . ?
C102 C101 I10A 121.9(3) . . ?
F11 C101 C100 120.7(3) . . ?
F11 C101 C102 116.7(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C2 C20 119.9(2) . . ?
C5 C2 C4 120.2(2) . . ?
C5 C2 C20 119.8(2) . . ?
F15 C105 C100 119.9(2) . . ?
F15 C105 C104 118.2(3) . . ?
C100 C105 C104 121.9(3) . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
N20 C20 C2 119.7(2) . . ?
N20 C20 H20A 107.4 . . ?
N20 C20 H20B 107.4 . . ?
C2 C20 H20A 107.4 . . ?
C2 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
F13 C103 C102 120.2(3) . . ?
F13 C103 C104 119.5(3) . . ?
C102 C103 C104 120.3(3) . . ?
F12 C102 C101 121.0(3) . . ?
F12 C102 C103 119.9(3) . . ?
C103 C102 C101 119.1(3) . . ?
N21 C29 C2A 116.1(2) . . ?
N21 C29 H29A 108.3 . . ?
N21 C29 H29B 108.3 . . ?
C2A C29 H29A 108.3 . . ?
C2A C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
F14 C104 C105 120.6(3) . . ?
F14 C104 C103 120.5(3) . . ?
C103 C104 C105 119.0(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O200 C200 H20C 109.5 . . ?
O200 C200 H20D 109.5 . . ?
O200 C200 H20E 109.5 . . ?
H20C C200 H20D 109.5 . . ?
H20C C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pms4_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2115252'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2022-03-18 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 F12 I12 N6'
_chemical_formula_weight         2747.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1876(3)
_cell_length_b                   15.3098(2)
_cell_length_c                   23.9698(4)
_cell_angle_alpha                89.9220(10)
_cell_angle_beta                 85.6740(10)
_cell_angle_gamma                60.309(2)
_cell_volume                     4823.73(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.98(16)
_cell_measurement_reflns_used    48690
_cell_measurement_theta_min      2.2010
_cell_measurement_theta_max      31.0920

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             2532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    3.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.777608
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      99.98(16)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89851
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         31.078
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25176
_reflns_number_gt                20622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+26.0084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     shelxt
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25176
_refine_ls_number_parameters     925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.81856(2) 0.58859(2) 0.89797(2) 0.02697(6) Uani 1 1 d . . . . .
I2 I 1.03488(2) 0.13388(2) 0.90158(2) 0.02476(6) Uani 1 1 d . . . . .
I3 I 0.57566(2) 0.37372(2) 0.89965(2) 0.02636(6) Uani 1 1 d . . . . .
I4 I 0.27936(3) 0.22026(3) -0.09030(2) 0.04906(10) Uani 1 1 d . . . . .
I5 I 0.50445(3) 0.19021(3) 0.11329(2) 0.06008(13) Uani 1 1 d . . . . .
I6 I 0.35734(3) -0.10199(3) 0.07467(2) 0.04453(9) Uani 1 1 d . . . . .
I7 I 0.69359(3) -0.20871(3) 0.39012(2) 0.06199(13) Uani 1 1 d . . . . .
I8 I 0.71118(3) 0.01556(3) 0.59300(2) 0.04971(10) Uani 1 1 d . . . . .
I9 I 0.40723(3) 0.23602(3) 0.42503(2) 0.04790(10) Uani 1 1 d . . . . .
I21 I 0.62486(2) 0.34457(2) 0.59936(2) 0.02706(6) Uani 1 1 d . . . . .
I20 I 0.86563(2) 0.56284(2) 0.60061(2) 0.02639(6) Uani 1 1 d . . . . .
I19 I 1.08299(2) 0.10779(2) 0.59963(2) 0.02843(7) Uani 1 1 d . . . . .
F12 F 0.63555(19) 0.54358(19) 0.89973(12) 0.0311(6) Uani 1 1 d . . . . .
F11 F 0.99031(18) 0.36036(19) 0.90415(12) 0.0300(6) Uani 1 1 d . . . . .
F23 F 0.68291(19) 0.51626(19) 0.59573(12) 0.0312(6) Uani 1 1 d . . . . .
F10 F 0.8035(2) 0.19123(19) 0.90482(13) 0.0326(6) Uani 1 1 d . . . . .
F24 F 1.03805(19) 0.33503(19) 0.59879(12) 0.0311(6) Uani 1 1 d . . . . .
F22 F 0.8537(2) 0.16367(19) 0.59488(13) 0.0336(6) Uani 1 1 d . . . . .
F35 F 0.2834(2) 0.0362(2) -0.02947(14) 0.0424(7) Uani 1 1 d . . . . .
F34 F 0.4589(2) 0.0117(2) 0.12724(15) 0.0451(8) Uani 1 1 d . . . . .
F46 F 0.5354(2) 0.1875(2) 0.53011(14) 0.0451(8) Uani 1 1 d . . . . .
F47 F 0.5212(2) 0.0130(2) 0.37383(14) 0.0455(8) Uani 1 1 d . . . . .
F48 F 0.7591(2) -0.1597(2) 0.50398(17) 0.0540(9) Uani 1 1 d . . . . .
F36 F 0.3989(2) 0.2637(2) -0.00028(16) 0.0510(9) Uani 1 1 d . . . . .
N59 N -0.0739(3) 0.7206(3) 0.59901(14) 0.0200(7) Uani 1 1 d . . . . .
N71 N 0.3562(3) 0.4376(3) 0.90271(15) 0.0213(7) Uani 1 1 d . . . . .
N65 N 0.4016(3) 0.4139(3) 0.60270(15) 0.0248(8) Uani 1 1 d . . . . .
N53 N -0.1234(3) 0.7476(3) 0.89930(15) 0.0226(7) Uani 1 1 d . . . . .
N77 N 0.1901(3) 0.9127(3) 0.89874(15) 0.0236(7) Uani 1 1 d . . . . .
N83 N 0.2407(3) 0.8895(3) 0.59821(15) 0.0243(7) Uani 1 1 d . . . . .
C17 C 0.7642(3) 0.3408(3) 0.59638(18) 0.0237(8) Uani 1 1 d . . . . .
C60 C -0.0094(3) 0.7049(3) 0.54673(16) 0.0207(8) Uani 1 1 d . . . . .
H60A H -0.045995 0.764009 0.523653 0.025 Uiso 1 1 calc R U . . .
H60B H -0.002523 0.645729 0.525927 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9494(3) 0.2449(3) 0.59704(18) 0.0213(8) Uani 1 1 d . . . . .
C72 C 0.3039(3) 0.4985(3) 0.95490(17) 0.0215(8) Uani 1 1 d . . . . .
H72A H 0.355386 0.503709 0.975455 0.026 Uiso 1 1 calc R U . . .
H72B H 0.278918 0.460604 0.978282 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8134(3) 0.4555(3) 0.90177(18) 0.0210(8) Uani 1 1 d . . . . .
C51 C 0.0346(3) 0.7179(3) 0.94723(16) 0.0183(7) Uani 1 1 d . . . . .
C5 C 0.9006(3) 0.2722(3) 0.90380(18) 0.0224(8) Uani 1 1 d . . . . .
C57 C -0.1108(3) 0.7546(3) 0.69833(18) 0.0222(8) Uani 1 1 d . . . . .
C61 C 0.0961(3) 0.6890(3) 0.55134(17) 0.0213(8) Uani 1 1 d . . . . .
C52 C -0.0737(3) 0.7378(3) 0.95144(17) 0.0218(8) Uani 1 1 d . . . . .
H52A H -0.075226 0.682633 0.972261 0.026 Uiso 1 1 calc R U . . .
H52B H -0.116097 0.800611 0.974565 0.026 Uiso 1 1 calc R U . . .
C86 C 0.1136(3) 0.7708(3) 0.55091(17) 0.0215(8) Uani 1 1 d . . . . .
C70 C 0.3186(3) 0.4687(3) 0.85653(17) 0.0224(8) Uani 1 1 d . . . . .
H70 H 0.258491 0.532277 0.855960 0.027 Uiso 1 1 calc R U . . .
C75 C 0.0519(3) 0.7995(3) 0.94386(16) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.8558(3) 0.2503(3) 0.59623(19) 0.0241(9) Uani 1 1 d . . . . .
C58 C -0.0465(3) 0.7346(3) 0.64524(18) 0.0231(8) Uani 1 1 d . . . . .
H58 H 0.017167 0.732253 0.645770 0.028 Uiso 1 1 calc R U . . .
C82 C 0.2367(3) 0.8521(3) 0.64507(18) 0.0245(9) Uani 1 1 d . . . . .
H82 H 0.228118 0.794698 0.646061 0.029 Uiso 1 1 calc R U . . .
C68 C 0.3373(3) 0.4552(3) 0.75263(18) 0.0251(9) Uani 1 1 d . . . . .
H68 H 0.287313 0.524452 0.752663 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8603(3) 0.4295(3) 0.59769(18) 0.0225(8) Uani 1 1 d . . . . .
C74 C 0.2334(3) 0.6850(3) 0.94676(16) 0.0205(8) Uani 1 1 d . . . . .
C50 C 0.1169(3) 0.6193(3) 0.94984(17) 0.0204(8) Uani 1 1 d . . . . .
C49 C 0.2158(3) 0.6036(3) 0.95055(17) 0.0217(8) Uani 1 1 d . . . . .
C28 C 0.3317(4) 0.0690(3) 0.0007(2) 0.0328(10) Uani 1 1 d . . . . .
C63 C 0.2772(3) 0.5740(3) 0.55441(16) 0.0215(8) Uani 1 1 d . . . . .
C55 C -0.1260(3) 0.7613(3) 0.79993(18) 0.0240(8) Uani 1 1 d . . . . .
C54 C -0.0789(3) 0.7484(3) 0.85281(18) 0.0222(8) Uani 1 1 d . . . . .
H54 H -0.012668 0.740346 0.852036 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9008(3) 0.3632(3) 0.90320(18) 0.0230(8) Uani 1 1 d . . . . .
C78 C 0.2033(3) 0.8678(3) 0.85216(18) 0.0244(9) Uani 1 1 d . . . . .
H78 H 0.196089 0.809603 0.851092 0.029 Uiso 1 1 calc R U . . .
C85 C 0.2132(3) 0.7538(3) 0.55196(16) 0.0203(8) Uani 1 1 d . . . . .
C62 C 0.1782(3) 0.5899(3) 0.55392(16) 0.0204(8) Uani 1 1 d . . . . .
C93 C 0.2950(3) 0.6562(3) 0.55566(17) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.7224(3) 0.4547(3) 0.90057(19) 0.0237(8) Uani 1 1 d . . . . .
C16 C 0.7699(3) 0.4278(3) 0.59658(18) 0.0236(8) Uani 1 1 d . . . . .
C87 C -0.2298(3) 0.7913(3) 0.79901(19) 0.0267(9) Uani 1 1 d . . . . .
H87 H -0.270685 0.803118 0.833208 0.032 Uiso 1 1 calc R U . . .
C73 C 0.1511(3) 0.7835(3) 0.94597(17) 0.0211(8) Uani 1 1 d . . . . .
C84 C 0.2346(3) 0.8403(3) 0.54677(18) 0.0244(9) Uani 1 1 d . . . . .
H84A H 0.299788 0.815452 0.523542 0.029 Uiso 1 1 calc R U . . .
H84B H 0.180883 0.892773 0.525610 0.029 Uiso 1 1 calc R U . . .
C66 C 0.3516(3) 0.4530(3) 0.64920(18) 0.0232(8) Uani 1 1 d . . . . .
H66 H 0.292922 0.517879 0.649986 0.028 Uiso 1 1 calc R U . . .
C98 C 0.0970(3) 0.5314(3) 0.9503(2) 0.0276(9) Uani 1 1 d . . . . .
H98A H 0.159022 0.470111 0.936079 0.041 Uiso 1 1 calc R U . . .
H98B H 0.042279 0.545212 0.926414 0.041 Uiso 1 1 calc R U . . .
H98C H 0.076877 0.522101 0.988673 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3706(3) 0.0211(3) 0.0491(2) 0.0315(10) Uani 1 1 d . . . . .
C100 C 0.4540(3) 0.2989(3) 0.70216(19) 0.0255(9) Uani 1 1 d . . . . .
H100 H 0.485043 0.261300 0.667892 0.031 Uiso 1 1 calc R U . . .
C92 C 0.2764(3) 0.9666(4) 0.69874(19) 0.0280(9) Uani 1 1 d . . . . .
H92 H 0.292640 0.988633 0.664410 0.034 Uiso 1 1 calc R U . . .
C81 C 0.2450(3) 0.8956(3) 0.69805(18) 0.0248(9) Uani 1 1 d . . . . .
C67 C 0.3812(3) 0.4016(3) 0.70193(18) 0.0237(8) Uani 1 1 d . . . . .
C56 C -0.0683(3) 0.7442(3) 0.74925(18) 0.0238(8) Uani 1 1 d . . . . .
H56 H 0.001553 0.725026 0.749212 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3670(3) 0.4671(3) 0.55085(18) 0.0259(9) Uani 1 1 d . . . . .
H64A H 0.349641 0.425851 0.527095 0.031 Uiso 1 1 calc R U . . .
H64B H 0.425533 0.468748 0.530823 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5261(3) 0.1030(4) 0.4513(2) 0.0336(11) Uani 1 1 d . . . . .
C76 C 0.1682(4) 0.8727(3) 0.95071(18) 0.0250(9) Uani 1 1 d . . . . .
H76A H 0.106911 0.928210 0.971236 0.030 Uiso 1 1 calc R U . . .
H76B H 0.225513 0.853385 0.974203 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8067(3) 0.2777(3) 0.90351(19) 0.0246(9) Uani 1 1 d . . . . .
C14 C 0.9490(3) 0.3357(3) 0.59792(19) 0.0259(9) Uani 1 1 d . . . . .
C69 C 0.3657(3) 0.4089(3) 0.80346(18) 0.0223(8) Uani 1 1 d . . . . .
C95 C 0.0263(3) 0.8771(3) 0.5508(2) 0.0297(10) Uani 1 1 d . . . . .
H95A H 0.038714 0.920695 0.574991 0.044 Uiso 1 1 calc R U . . .
H95B H -0.036892 0.878827 0.564792 0.044 Uiso 1 1 calc R U . . .
H95C H 0.020324 0.900776 0.512532 0.044 Uiso 1 1 calc R U . . .
C80 C 0.2231(3) 0.8631(3) 0.74873(18) 0.0260(9) Uani 1 1 d . . . . .
H80 H 0.203495 0.812988 0.748607 0.031 Uiso 1 1 calc R U . . .
C97 C -0.0370(3) 0.9041(3) 0.93707(19) 0.0279(9) Uani 1 1 d . . . . .
H97A H -0.012119 0.945896 0.918779 0.042 Uiso 1 1 calc R U . . .
H97B H -0.071110 0.934417 0.973983 0.042 Uiso 1 1 calc R U . . .
H97C H -0.085329 0.899347 0.914070 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3405(4) 0.1510(4) -0.0168(2) 0.0353(11) Uani 1 1 d . . . . .
C89 C -0.2134(3) 0.7838(3) 0.6983(2) 0.0272(9) Uani 1 1 d . . . . .
H89 H -0.242996 0.790365 0.663930 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7163(3) 0.3664(3) 0.90140(19) 0.0237(8) Uani 1 1 d . . . . .
C26 C 0.3893(3) 0.1847(3) 0.0152(2) 0.0361(12) Uani 1 1 d . . . . .
C101 C 0.4803(4) 0.2528(3) 0.7530(2) 0.0303(10) Uani 1 1 d . . . . .
H101 H 0.528471 0.183044 0.753205 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4306(3) 0.1386(3) 0.0645(2) 0.0353(11) Uani 1 1 d . . . . .
C91 C 0.2844(4) 1.0058(4) 0.7490(2) 0.0327(10) Uani 1 1 d . . . . .
H91 H 0.306021 1.054350 0.748924 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6825(4) -0.0735(4) 0.4868(2) 0.0368(12) Uani 1 1 d . . . . .
C99 C 0.3410(3) 0.6675(4) 0.9433(2) 0.0309(10) Uani 1 1 d . . . . .
H99A H 0.343228 0.723302 0.924410 0.046 Uiso 1 1 calc R U . . .
H99B H 0.386778 0.604297 0.921988 0.046 Uiso 1 1 calc R U . . .
H99C H 0.362720 0.663526 0.981108 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4201(4) 0.0569(3) 0.0799(2) 0.0327(10) Uani 1 1 d . . . . .
C39 C 0.6409(4) -0.0761(4) 0.4378(3) 0.0385(12) Uani 1 1 d . . . . .
C90 C 0.2611(3) 0.9743(3) 0.79952(19) 0.0268(9) Uani 1 1 d . . . . .
H90 H 0.266535 1.001227 0.833934 0.032 Uiso 1 1 calc R U . . .
C96 C 0.3999(3) 0.6402(4) 0.5618(2) 0.0310(10) Uani 1 1 d . . . . .
H96A H 0.394722 0.695208 0.585268 0.047 Uiso 1 1 calc R U . . .
H96B H 0.432822 0.638841 0.524821 0.047 Uiso 1 1 calc R U . . .
H96C H 0.440485 0.576039 0.579445 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5626(4) 0.0134(4) 0.4213(2) 0.0353(11) Uani 1 1 d . . . . .
C102 C 0.4377(3) 0.3067(3) 0.80319(19) 0.0264(9) Uani 1 1 d . . . . .
H102 H 0.457206 0.274203 0.837542 0.032 Uiso 1 1 calc R U . . .
C94 C 0.1589(4) 0.5028(3) 0.5582(2) 0.0293(9) Uani 1 1 d . . . . .
H94A H 0.217193 0.445310 0.573100 0.044 Uiso 1 1 calc R U . . .
H94B H 0.149234 0.484088 0.521027 0.044 Uiso 1 1 calc R U . . .
H94C H 0.097569 0.522117 0.583376 0.044 Uiso 1 1 calc R U . . .
C88 C -0.2722(3) 0.8034(4) 0.7489(2) 0.0316(10) Uani 1 1 d . . . . .
H88 H -0.342733 0.825569 0.748806 0.038 Uiso 1 1 calc R U . . .
C79 C 0.2294(3) 0.9023(3) 0.79940(18) 0.0232(8) Uani 1 1 d . . . . .
C37 C 0.6484(4) 0.0133(4) 0.5185(2) 0.0366(11) Uani 1 1 d . . . . .
C42 C 0.5698(4) 0.1020(4) 0.5003(2) 0.0349(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C3 2.079(4) . ?
I2 C5 2.086(4) . ?
I3 C1 2.086(4) . ?
I4 C27 2.088(5) . ?
I5 C25 2.080(5) . ?
I6 C29 2.078(4) . ?
I7 C39 2.081(5) . ?
I8 C37 2.096(6) . ?
I9 C41 2.081(5) . ?
I21 C17 2.085(4) . ?
I20 C15 2.083(4) . ?
I19 C13 2.080(4) . ?
F12 C2 1.348(5) . ?
F11 C4 1.341(5) . ?
F23 C16 1.346(5) . ?
F10 C6 1.349(5) . ?
F24 C14 1.349(5) . ?
F22 C18 1.343(5) . ?
F35 C28 1.327(6) . ?
F34 C30 1.344(6) . ?
F46 C42 1.328(6) . ?
F47 C40 1.342(6) . ?
F48 C38 1.346(6) . ?
F36 C26 1.337(5) . ?
N59 C58 1.268(5) . ?
N59 C60 1.473(5) . ?
N71 C70 1.266(5) . ?
N71 C72 1.478(5) . ?
N65 C66 1.265(5) . ?
N65 C64 1.468(6) . ?
N53 C54 1.262(5) . ?
N53 C52 1.478(5) . ?
N77 C78 1.261(6) . ?
N77 C76 1.475(6) . ?
N83 C82 1.271(5) . ?
N83 C84 1.478(6) . ?
C17 C16 1.377(6) . ?
C17 C18 1.394(6) . ?
C60 C61 1.509(6) . ?
C13 C18 1.384(6) . ?
C13 C14 1.387(6) . ?
C72 C49 1.509(6) . ?
C3 C4 1.382(6) . ?
C3 C2 1.391(6) . ?
C51 C75 1.398(6) . ?
C51 C50 1.410(6) . ?
C51 C52 1.513(6) . ?
C5 C6 1.387(6) . ?
C5 C4 1.394(6) . ?
C57 C89 1.392(6) . ?
C57 C56 1.396(6) . ?
C57 C58 1.478(6) . ?
C61 C86 1.403(6) . ?
C61 C62 1.413(6) . ?
C86 C85 1.405(6) . ?
C86 C95 1.506(6) . ?
C70 C69 1.479(6) . ?
C75 C73 1.407(6) . ?
C75 C97 1.519(6) . ?
C82 C81 1.477(6) . ?
C68 C67 1.391(6) . ?
C68 C69 1.396(6) . ?
C15 C16 1.389(6) . ?
C15 C14 1.401(6) . ?
C74 C49 1.399(6) . ?
C74 C73 1.405(6) . ?
C74 C99 1.516(6) . ?
C50 C49 1.400(6) . ?
C50 C98 1.518(6) . ?
C28 C29 1.380(7) . ?
C28 C27 1.387(7) . ?
C63 C62 1.399(6) . ?
C63 C93 1.413(6) . ?
C63 C64 1.523(6) . ?
C55 C56 1.387(6) . ?
C55 C87 1.409(6) . ?
C55 C54 1.467(6) . ?
C78 C79 1.472(6) . ?
C85 C93 1.400(6) . ?
C85 C84 1.514(6) . ?
C62 C94 1.504(6) . ?
C93 C96 1.507(6) . ?
C2 C1 1.401(6) . ?
C87 C88 1.376(7) . ?
C73 C76 1.516(6) . ?
C66 C67 1.467(6) . ?
C29 C30 1.381(7) . ?
C100 C101 1.392(6) . ?
C100 C67 1.404(6) . ?
C92 C91 1.387(7) . ?
C92 C81 1.387(6) . ?
C81 C80 1.391(6) . ?
C41 C40 1.377(7) . ?
C41 C42 1.388(7) . ?
C6 C1 1.376(6) . ?
C69 C102 1.396(6) . ?
C80 C79 1.387(6) . ?
C27 C26 1.367(8) . ?
C89 C88 1.389(6) . ?
C26 C25 1.401(8) . ?
C101 C102 1.379(6) . ?
C25 C30 1.384(7) . ?
C91 C90 1.387(7) . ?
C38 C37 1.369(8) . ?
C38 C39 1.384(8) . ?
C39 C40 1.380(7) . ?
C90 C79 1.404(6) . ?
C37 C42 1.389(7) . ?

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
C58 N59 C60 120.0(3) . . ?
C70 N71 C72 119.7(4) . . ?
C66 N65 C64 120.2(4) . . ?
C54 N53 C52 119.9(4) . . ?
C78 N77 C76 120.3(4) . . ?
C82 N83 C84 118.7(4) . . ?
C16 C17 C18 116.8(4) . . ?
C16 C17 I21 121.5(3) . . ?
C18 C17 I21 121.6(3) . . ?
N59 C60 C61 117.8(3) . . ?
C18 C13 C14 116.6(4) . . ?
C18 C13 I19 121.6(3) . . ?
C14 C13 I19 121.8(3) . . ?
N71 C72 C49 118.5(3) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 I1 121.5(3) . . ?
C2 C3 I1 121.7(3) . . ?
C75 C51 C50 120.2(4) . . ?
C75 C51 C52 119.0(4) . . ?
C50 C51 C52 120.7(4) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 I2 121.3(3) . . ?
C4 C5 I2 122.0(3) . . ?
C89 C57 C56 119.4(4) . . ?
C89 C57 C58 120.9(4) . . ?
C56 C57 C58 119.7(4) . . ?
C86 C61 C62 120.1(4) . . ?
C86 C61 C60 120.8(4) . . ?
C62 C61 C60 119.1(4) . . ?
N53 C52 C51 118.7(3) . . ?
C61 C86 C85 119.8(4) . . ?
C61 C86 C95 120.6(4) . . ?
C85 C86 C95 119.5(4) . . ?
N71 C70 C69 121.8(4) . . ?
C51 C75 C73 119.9(4) . . ?
C51 C75 C97 119.1(4) . . ?
C73 C75 C97 121.0(4) . . ?
F22 C18 C13 118.0(4) . . ?
F22 C18 C17 118.7(4) . . ?
C13 C18 C17 123.3(4) . . ?
N59 C58 C57 121.8(4) . . ?
N83 C82 C81 121.7(4) . . ?
C67 C68 C69 121.0(4) . . ?
C16 C15 C14 116.1(4) . . ?
C16 C15 I20 122.7(3) . . ?
C14 C15 I20 121.2(3) . . ?
C49 C74 C73 120.0(4) . . ?
C49 C74 C99 120.3(4) . . ?
C73 C74 C99 119.6(4) . . ?
C49 C50 C51 119.7(4) . . ?
C49 C50 C98 121.0(4) . . ?
C51 C50 C98 119.3(4) . . ?
C74 C49 C50 120.2(4) . . ?
C74 C49 C72 119.8(4) . . ?
C50 C49 C72 120.0(4) . . ?
F35 C28 C29 118.7(4) . . ?
F35 C28 C27 119.3(5) . . ?
C29 C28 C27 122.0(5) . . ?
C62 C63 C93 120.7(4) . . ?
C62 C63 C64 119.7(4) . . ?
C93 C63 C64 119.6(4) . . ?
C56 C55 C87 118.4(4) . . ?
C56 C55 C54 120.1(4) . . ?
C87 C55 C54 121.5(4) . . ?
N53 C54 C55 122.3(4) . . ?
F11 C4 C3 118.8(4) . . ?
F11 C4 C5 118.1(4) . . ?
C3 C4 C5 123.2(4) . . ?
N77 C78 C79 122.3(4) . . ?
C93 C85 C86 120.6(4) . . ?
C93 C85 C84 118.8(4) . . ?
C86 C85 C84 120.5(4) . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 C94 120.3(4) . . ?
C61 C62 C94 120.2(4) . . ?
C85 C93 C63 119.1(4) . . ?
C85 C93 C96 119.9(4) . . ?
C63 C93 C96 121.0(4) . . ?
F12 C2 C3 118.3(4) . . ?
F12 C2 C1 118.5(4) . . ?
C3 C2 C1 123.3(4) . . ?
F23 C16 C17 118.2(4) . . ?
F23 C16 C15 118.1(4) . . ?
C17 C16 C15 123.7(4) . . ?
C88 C87 C55 120.3(4) . . ?
C74 C73 C75 119.8(4) . . ?
C74 C73 C76 120.2(4) . . ?
C75 C73 C76 120.0(4) . . ?
N83 C84 C85 119.1(3) . . ?
N65 C66 C67 122.3(4) . . ?
C28 C29 C30 117.7(4) . . ?
C28 C29 I6 121.6(4) . . ?
C30 C29 I6 120.7(4) . . ?
C101 C100 C67 119.4(4) . . ?
C91 C92 C81 120.7(4) . . ?
C92 C81 C80 118.9(4) . . ?
C92 C81 C82 121.8(4) . . ?
C80 C81 C82 119.4(4) . . ?
C68 C67 C100 119.2(4) . . ?
C68 C67 C66 119.7(4) . . ?
C100 C67 C66 121.1(4) . . ?
C55 C56 C57 121.3(4) . . ?
N65 C64 C63 119.2(3) . . ?
C40 C41 C42 118.1(4) . . ?
C40 C41 I9 121.2(4) . . ?
C42 C41 I9 120.7(4) . . ?
N77 C76 C73 118.3(3) . . ?
F10 C6 C1 117.8(4) . . ?
F10 C6 C5 118.3(4) . . ?
C1 C6 C5 123.9(4) . . ?
F24 C14 C13 119.2(4) . . ?
F24 C14 C15 117.4(4) . . ?
C13 C14 C15 123.4(4) . . ?
C102 C69 C68 119.3(4) . . ?
C102 C69 C70 121.3(4) . . ?
C68 C69 C70 119.4(4) . . ?
C79 C80 C81 121.2(4) . . ?
C26 C27 C28 118.6(5) . . ?
C26 C27 I4 121.4(4) . . ?
C28 C27 I4 120.0(4) . . ?
C88 C89 C57 119.6(4) . . ?
C6 C1 C2 116.3(4) . . ?
C6 C1 I3 123.6(3) . . ?
C2 C1 I3 120.1(3) . . ?
F36 C26 C27 120.2(5) . . ?
F36 C26 C25 117.9(5) . . ?
C27 C26 C25 121.9(4) . . ?
C102 C101 C100 121.1(4) . . ?
C30 C25 C26 117.2(5) . . ?
C30 C25 I5 120.9(4) . . ?
C26 C25 I5 121.9(4) . . ?
C92 C91 C90 120.3(4) . . ?
F48 C38 C37 118.9(5) . . ?
F48 C38 C39 118.8(5) . . ?
C37 C38 C39 122.4(5) . . ?
F34 C30 C29 119.1(4) . . ?
F34 C30 C25 118.2(5) . . ?
C29 C30 C25 122.6(5) . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 I7 120.7(4) . . ?
C38 C39 I7 121.9(4) . . ?
C91 C90 C79 119.5(4) . . ?
F47 C40 C41 118.9(4) . . ?
F47 C40 C39 118.6(5) . . ?
C41 C40 C39 122.5(5) . . ?
C101 C102 C69 119.9(4) . . ?
C87 C88 C89 120.9(4) . . ?
C80 C79 C90 119.3(4) . . ?
C80 C79 C78 119.6(4) . . ?
C90 C79 C78 121.0(4) . . ?
C38 C37 C42 118.6(5) . . ?
C38 C37 I8 121.9(4) . . ?
C42 C37 I8 119.6(4) . . ?
F46 C42 C41 119.1(4) . . ?
F46 C42 C37 119.9(5) . . ?
C41 C42 C37 121.0(5) . . ?

_refine_diff_density_max         2.391
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.130




