# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_32089501_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2280775'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 N2, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C42 H46 F6 N2 O7 S2'
_chemical_formula_weight         868.93
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3450(13)
_cell_length_b                   12.3737(13)
_cell_length_c                   16.5570(17)
_cell_angle_alpha                71.543(3)
_cell_angle_beta                 68.335(3)
_cell_angle_gamma                76.357(4)
_cell_volume                     2209.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.475353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1387 before and 0.1168 after correction.
 The Ratio of minimum to maximum transmission is 0.64.

Final HKLF 4 output contains 83964 reflections, Rint = 0.0886
 (44711 with I > 3sig(I), Rint = 0.0807)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13252
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10930
_reflns_number_total             13252
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2018)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1589P)²+3.6767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2714
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.585(2)
 0.415(2)
2. 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,H) groups
3. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 N2-H2A
 0.88 with sigma of 0.02
4. Others
 Fixed X: H1WA(0.64719) H1WB(0.55768)
 Fixed Y: H1WA(0.474829) H1WB(0.408489)
 Fixed Z: H1WA(0.22261) H1WB(0.270589)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16)
5.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5663(5) 0.6251(4) 0.0038(3) 0.0390(11) Uani 1 1 d . . . . .
C2 C 0.6026(5) 0.6555(5) -0.0877(3) 0.0486(14) Uani 1 1 d . . . . .
H2 H 0.565842 0.723520 -0.119039 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6946(5) 0.5858(6) -0.1352(4) 0.0510(14) Uani 1 1 d . . . . .
H3 H 0.721804 0.607833 -0.198974 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7458(5) 0.4853(5) -0.0897(3) 0.0468(13) Uani 1 1 d . . . . .
H4 H 0.807241 0.437046 -0.121708 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7063(4) 0.4559(4) 0.0027(3) 0.0338(9) Uani 1 1 d . . . . .
C6 C 0.7503(4) 0.3543(4) 0.0580(3) 0.0336(10) Uani 1 1 d . . . . .
C7 C 0.7746(4) 0.2722(4) 0.1130(3) 0.0312(9) Uani 1 1 d . . . . .
C8 C 0.7953(4) 0.1750(4) 0.1830(3) 0.0289(9) Uani 1 1 d . . . . .
C9 C 0.8121(4) 0.1947(4) 0.2505(3) 0.0306(9) Uani 1 1 d . . . . .
C10 C 0.8297(4) 0.2133(4) 0.3183(3) 0.0285(9) Uani 1 1 d . . . . .
C11 C 0.7252(4) 0.2407(4) 0.3889(3) 0.0297(9) Uani 1 1 d . . . . .
C12 C 0.6367(4) 0.2680(4) 0.4453(3) 0.0351(10) Uani 1 1 d . . . . .
C13 C 0.5309(4) 0.3146(4) 0.5029(3) 0.0316(9) Uani 1 1 d . . . . .
C14 C 0.5066(5) 0.2988(5) 0.5946(3) 0.0444(13) Uani 1 1 d . . . . .
H14 H 0.560389 0.250019 0.623872 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4039(5) 0.3545(6) 0.6427(3) 0.0527(15) Uani 1 1 d . . . . .
H15 H 0.386327 0.342084 0.705612 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3260(5) 0.4284(5) 0.6005(3) 0.0438(12) Uani 1 1 d . . . . .
H16 H 0.256062 0.467445 0.633721 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3525(4) 0.4440(4) 0.5085(3) 0.0300(9) Uani 1 1 d . . . . .
C18 C 0.2855(4) 0.5224(4) 0.4555(3) 0.0313(9) Uani 1 1 d . . . . .
C19 C 0.2431(4) 0.5893(4) 0.4012(3) 0.0285(9) Uani 1 1 d . . . . .
C20 C 0.1968(4) 0.6660(4) 0.3325(3) 0.0268(8) Uani 1 1 d . . . . .
C21 C 0.2700(4) 0.7248(4) 0.2617(3) 0.0319(9) Uani 1 1 d . . . . .
C22 C 0.3376(4) 0.7900(4) 0.1887(3) 0.0321(9) Uani 1 1 d . . . . .
C23 C 0.4107(4) 0.7365(4) 0.1180(3) 0.0360(10) Uani 1 1 d . . . . .
C24 C 0.4781(5) 0.6907(4) 0.0605(3) 0.0385(11) Uani 1 1 d . . . . .
C25 C 0.7942(4) 0.0530(4) 0.1776(3) 0.0310(9) Uani 1 1 d . . . . .
C26 C 0.9124(5) 0.0143(5) 0.1140(3) 0.0458(13) Uani 1 1 d . . . . .
H26A H 0.974503 0.005905 0.139967 0.069 Uiso 1 1 calc R U . . .
H26B H 0.928615 0.071780 0.056071 0.069 Uiso 1 1 calc R U . . .
H26C H 0.910042 -0.059687 0.105226 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7735(6) -0.0306(5) 0.2717(3) 0.0497(14) Uani 1 1 d . . . . .
H27A H 0.770691 -0.107457 0.268138 0.075 Uiso 1 1 calc R U . . .
H27B H 0.698788 -0.003702 0.312772 0.075 Uiso 1 1 calc R U . . .
H27C H 0.837883 -0.033939 0.293918 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6923(6) 0.0548(6) 0.1461(5) 0.0571(15) Uani 1 1 d . . . . .
H28A H 0.682179 -0.024160 0.152986 0.086 Uiso 1 1 calc R U . . .
H28B H 0.709107 0.097131 0.082700 0.086 Uiso 1 1 calc R U . . .
H28C H 0.620039 0.092745 0.182226 0.086 Uiso 1 1 calc R U . . .
C29 C 0.9500(4) 0.2106(4) 0.3253(3) 0.0299(9) Uani 1 1 d . . . . .
C30 C 1.0463(5) 0.2029(5) 0.2356(3) 0.0413(11) Uani 1 1 d . . . . .
H30A H 1.043125 0.134108 0.219759 0.062 Uiso 1 1 calc R U . . .
H30B H 1.123500 0.198376 0.241419 0.062 Uiso 1 1 calc R U . . .
H30C H 1.033548 0.271388 0.188495 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9702(5) 0.1064(4) 0.4011(3) 0.0413(11) Uani 1 1 d . . . . .
H31A H 0.908828 0.113498 0.457933 0.062 Uiso 1 1 calc R U . . .
H31B H 1.047445 0.103369 0.406333 0.062 Uiso 1 1 calc R U . . .
H31C H 0.967086 0.035837 0.387596 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9535(5) 0.3213(4) 0.3466(3) 0.0397(11) Uani 1 1 d . . . . .
H32A H 0.940633 0.387609 0.297994 0.059 Uiso 1 1 calc R U . . .
H32B H 1.030337 0.318884 0.352193 0.059 Uiso 1 1 calc R U . . .
H32C H 0.891576 0.328188 0.403183 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3441(5) 0.9150(4) 0.1791(3) 0.0396(11) Uani 1 1 d . . . . .
C34 C 0.2946(6) 0.9898(5) 0.1042(4) 0.0500(13) Uani 1 1 d . . . . .
H34A H 0.340385 0.967188 0.048170 0.075 Uiso 1 1 calc R U . . .
H34B H 0.299539 1.070688 0.095905 0.075 Uiso 1 1 calc R U . . .
H34C H 0.212256 0.979443 0.120443 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4711(6) 0.9314(6) 0.1556(5) 0.0585(16) Uani 1 1 d . . . . .
H35A H 0.502131 0.882664 0.203917 0.088 Uiso 1 1 calc R U . . .
H35B H 0.475322 1.012140 0.148522 0.088 Uiso 1 1 calc R U . . .
H35C H 0.518037 0.909938 0.099333 0.088 Uiso 1 1 calc R U . . .
C36 C 0.2710(5) 0.9493(5) 0.2679(4) 0.0437(12) Uani 1 1 d . . . . .
H36A H 0.188051 0.943041 0.281728 0.066 Uiso 1 1 calc R U . . .
H36B H 0.279198 1.028709 0.261466 0.066 Uiso 1 1 calc R U . . .
H36C H 0.299523 0.897841 0.316669 0.066 Uiso 1 1 calc R U . . .
C37 C 0.0664(4) 0.6726(4) 0.3434(3) 0.0301(9) Uani 1 1 d . . . . .
C38 C 0.0396(5) 0.7533(5) 0.2592(3) 0.0427(12) Uani 1 1 d . . . . .
H38A H 0.054705 0.830819 0.251447 0.064 Uiso 1 1 calc R U . . .
H38B H -0.043052 0.755370 0.265958 0.064 Uiso 1 1 calc R U . . .
H38C H 0.090158 0.725140 0.206497 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0396(5) 0.5527(4) 0.3581(3) 0.0374(10) Uani 1 1 d . . . . .
H39A H 0.082252 0.525853 0.303494 0.056 Uiso 1 1 calc R U . . .
H39B H -0.045152 0.554965 0.371856 0.056 Uiso 1 1 calc R U . . .
H39C H 0.064301 0.500026 0.408306 0.056 Uiso 1 1 calc R U . . .
C40 C -0.0085(5) 0.7209(5) 0.4255(3) 0.0405(11) Uani 1 1 d . . . . .
H40A H 0.006313 0.668119 0.479736 0.061 Uiso 1 1 calc R U . . .
H40B H -0.092078 0.728827 0.432172 0.061 Uiso 1 1 calc R U . . .
H40C H 0.012641 0.796263 0.416634 0.061 Uiso 1 1 calc R U . . .
N1 N 0.6187(4) 0.5256(3) 0.0465(3) 0.0343(8) Uani 1 1 d D . . . .
N2 N 0.4524(4) 0.3859(4) 0.4645(3) 0.0352(9) Uani 1 1 d D . . . .
C41 C 0.8571(6) 0.6791(5) 0.0407(3) 0.0489(14) Uani 1 1 d . . . . .
H1 H 0.590(6) 0.503(7) 0.1058(17) 0.059 Uiso 1 1 d D U . . .
H2A H 0.477(6) 0.400(7) 0.4058(17) 0.059 Uiso 1 1 d D U . . .
F1 F 0.7448(5) 0.7182(4) 0.0437(3) 0.0821(14) Uani 1 1 d . . . . .
F2 F 0.9200(4) 0.7660(4) -0.0018(2) 0.0713(12) Uani 1 1 d . . . . .
F3 F 0.8969(5) 0.6017(4) -0.0054(2) 0.0739(13) Uani 1 1 d . . . . .
O1 O 0.7889(4) 0.5283(4) 0.1918(2) 0.0519(10) Uani 1 1 d . . . . .
O2 O 0.8124(4) 0.7150(4) 0.1948(2) 0.0513(10) Uani 1 1 d . . . . .
O3 O 0.9853(4) 0.5829(5) 0.1426(3) 0.0614(12) Uani 1 1 d . . . . .
S1 S 0.86243(12) 0.62090(12) 0.15538(7) 0.0381(3) Uani 1 1 d . . . . .
C42 C 0.3637(5) 0.1093(5) 0.4372(3) 0.0464(13) Uani 1 1 d . . . . .
F4 F 0.4457(5) 0.0277(5) 0.4231(3) 0.103(2) Uani 1 1 d . . . . .
F5 F 0.2630(5) 0.0676(5) 0.4642(3) 0.0931(17) Uani 1 1 d . . . . .
F6 F 0.3610(6) 0.1443(5) 0.5073(2) 0.0911(17) Uani 1 1 d . . . . .
O4 O 0.4756(6) 0.2775(7) 0.3290(3) 0.101(3) Uani 1 1 d . . . . .
O5 O 0.3831(7) 0.1819(4) 0.2713(3) 0.088(2) Uani 1 1 d . . . . .
O6 O 0.2751(7) 0.3092(5) 0.3648(4) 0.110(3) Uani 1 1 d . . . . .
S2 S 0.37219(12) 0.23132(11) 0.34006(8) 0.0384(3) Uani 1 1 d . . . . .
O1W O 0.5755(4) 0.4703(5) 0.2279(4) 0.0668(13) Uani 1 1 d . . . . .
H1WA H 0.647190 0.474829 0.222610 0.100 Uiso 1 1 d . U . . .
H1WB H 0.557680 0.408489 0.270589 0.100 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.361(7) . ?
C1 C24 1.428(7) . ?
C1 N1 1.358(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C5 C6 1.424(7) . ?
C5 N1 1.348(7) . ?
C6 C7 1.193(7) . ?
C7 C8 1.431(6) . ?
C8 C9 1.310(6) . ?
C8 C25 1.544(6) . ?
C9 C10 1.314(6) . ?
C10 C11 1.441(6) . ?
C10 C29 1.525(7) . ?
C11 C12 1.205(7) . ?
C12 C13 1.422(7) . ?
C13 C14 1.393(7) . ?
C13 N2 1.348(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(7) . ?
C17 C18 1.419(6) . ?
C17 N2 1.349(6) . ?
C18 C19 1.200(7) . ?
C19 C20 1.436(6) . ?
C20 C21 1.308(6) . ?
C20 C37 1.538(6) . ?
C21 C22 1.328(7) . ?
C22 C23 1.432(7) . ?
C22 C33 1.522(7) . ?
C23 C24 1.205(8) . ?
C25 C26 1.523(7) . ?
C25 C27 1.540(7) . ?
C25 C28 1.523(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(7) . ?
C29 C31 1.535(6) . ?
C29 C32 1.531(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.528(8) . ?
C33 C35 1.518(8) . ?
C33 C36 1.545(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(6) . ?
C37 C39 1.521(6) . ?
C37 C40 1.544(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 H1 0.88(2) . ?
N2 H2A 0.88(2) . ?
C41 F1 1.344(8) . ?
C41 F2 1.329(6) . ?
C41 F3 1.305(8) . ?
C41 S1 1.826(5) . ?
O1 S1 1.467(4) . ?
O2 S1 1.417(4) . ?
O3 S1 1.434(5) . ?
C42 F4 1.262(8) . ?
C42 F5 1.327(7) . ?
C42 F6 1.348(7) . ?
C42 S2 1.814(5) . ?
O4 S2 1.447(5) . ?
O5 S2 1.406(5) . ?
O6 S2 1.369(7) . ?
O1W H1WA 0.870(5) . ?
O1W H1WB 0.869(6) . ?

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
C2 C1 C24 125.5(5) . . ?
N1 C1 C2 118.7(5) . . ?
N1 C1 C24 115.8(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 124.8(5) . . ?
N1 C5 C4 119.4(4) . . ?
N1 C5 C6 115.8(4) . . ?
C7 C6 C5 171.7(5) . . ?
C6 C7 C8 175.9(5) . . ?
C7 C8 C25 119.4(4) . . ?
C9 C8 C7 117.6(4) . . ?
C9 C8 C25 122.9(4) . . ?
C8 C9 C10 179.3(5) . . ?
C9 C10 C11 115.8(4) . . ?
C9 C10 C29 124.8(4) . . ?
C11 C10 C29 119.3(4) . . ?
C12 C11 C10 177.1(5) . . ?
C11 C12 C13 172.2(5) . . ?
C14 C13 C12 124.7(4) . . ?
N2 C13 C12 117.4(4) . . ?
N2 C13 C14 117.8(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(5) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 124.8(4) . . ?
N2 C17 C16 118.4(4) . . ?
N2 C17 C18 116.6(4) . . ?
C19 C18 C17 171.0(5) . . ?
C18 C19 C20 176.8(5) . . ?
C19 C20 C37 119.5(3) . . ?
C21 C20 C19 117.4(4) . . ?
C21 C20 C37 123.1(4) . . ?
C20 C21 C22 175.7(5) . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 C33 123.3(4) . . ?
C23 C22 C33 119.6(4) . . ?
C24 C23 C22 175.9(5) . . ?
C23 C24 C1 170.5(5) . . ?
C26 C25 C8 108.7(4) . . ?
C26 C25 C27 109.9(4) . . ?
C27 C25 C8 109.8(4) . . ?
C28 C25 C8 109.1(4) . . ?
C28 C25 C26 112.0(5) . . ?
C28 C25 C27 107.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 C30 110.0(4) . . ?
C10 C29 C31 108.5(4) . . ?
C10 C29 C32 109.5(4) . . ?
C31 C29 C30 110.6(4) . . ?
C32 C29 C30 108.4(4) . . ?
C32 C29 C31 109.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C33 C34 108.0(4) . . ?
C22 C33 C36 110.5(4) . . ?
C34 C33 C36 109.6(5) . . ?
C35 C33 C22 109.6(5) . . ?
C35 C33 C34 110.1(4) . . ?
C35 C33 C36 109.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C40 108.1(4) . . ?
C38 C37 C20 110.0(4) . . ?
C38 C37 C40 109.3(4) . . ?
C39 C37 C20 109.1(4) . . ?
C39 C37 C38 110.1(4) . . ?
C39 C37 C40 110.3(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 N1 H1 118(5) . . ?
C5 N1 C1 123.2(4) . . ?
C5 N1 H1 119(5) . . ?
C13 N2 C17 124.6(4) . . ?
C13 N2 H2A 114(5) . . ?
C17 N2 H2A 121(5) . . ?
F1 C41 S1 108.9(4) . . ?
F2 C41 F1 108.6(5) . . ?
F2 C41 S1 110.2(4) . . ?
F3 C41 F1 108.2(5) . . ?
F3 C41 F2 108.7(5) . . ?
F3 C41 S1 112.2(4) . . ?
O1 S1 C41 102.9(2) . . ?
O2 S1 C41 103.9(3) . . ?
O2 S1 O1 113.7(3) . . ?
O2 S1 O3 116.2(3) . . ?
O3 S1 C41 103.2(3) . . ?
O3 S1 O1 114.7(3) . . ?
F4 C42 F5 107.3(6) . . ?
F4 C42 F6 110.5(6) . . ?
F4 C42 S2 113.6(4) . . ?
F5 C42 F6 104.7(5) . . ?
F5 C42 S2 110.7(4) . . ?
F6 C42 S2 109.6(4) . . ?
O4 S2 C42 103.6(3) . . ?
O5 S2 C42 103.6(3) . . ?
O5 S2 O4 114.7(4) . . ?
O6 S2 C42 106.4(3) . . ?
O6 S2 O4 108.7(5) . . ?
O6 S2 O5 118.4(5) . . ?
H1WA O1W H1WB 104.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C1 N1 C5 0.9(8) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 179.3(6) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C4 C5 N1 C1 -0.1(7) . . . . ?
C6 C5 N1 C1 -179.2(5) . . . . ?
C7 C8 C25 C26 80.2(5) . . . . ?
C7 C8 C25 C27 -159.7(5) . . . . ?
C7 C8 C25 C28 -42.2(6) . . . . ?
C9 C8 C25 C26 -101.2(5) . . . . ?
C9 C8 C25 C27 18.9(7) . . . . ?
C9 C8 C25 C28 136.4(5) . . . . ?
C9 C10 C29 C30 9.2(6) . . . . ?
C9 C10 C29 C31 -111.9(5) . . . . ?
C9 C10 C29 C32 128.3(5) . . . . ?
C11 C10 C29 C30 -169.1(4) . . . . ?
C11 C10 C29 C31 69.7(5) . . . . ?
C11 C10 C29 C32 -50.0(5) . . . . ?
C12 C13 C14 C15 175.8(6) . . . . ?
C12 C13 N2 C17 -174.6(5) . . . . ?
C13 C14 C15 C16 -1.7(10) . . . . ?
C14 C13 N2 C17 0.6(7) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C15 C16 C17 C18 -175.5(5) . . . . ?
C15 C16 C17 N2 0.5(8) . . . . ?
C16 C17 N2 C13 -1.3(7) . . . . ?
C18 C17 N2 C13 175.0(4) . . . . ?
C19 C20 C37 C38 -176.0(4) . . . . ?
C19 C20 C37 C39 -55.2(5) . . . . ?
C19 C20 C37 C40 64.8(5) . . . . ?
C21 C20 C37 C38 1.9(6) . . . . ?
C21 C20 C37 C39 122.7(5) . . . . ?
C21 C20 C37 C40 -117.4(5) . . . . ?
C21 C22 C33 C34 -114.9(5) . . . . ?
C21 C22 C33 C35 125.1(5) . . . . ?
C21 C22 C33 C36 5.0(7) . . . . ?
C23 C22 C33 C34 67.9(6) . . . . ?
C23 C22 C33 C35 -52.1(6) . . . . ?
C23 C22 C33 C36 -172.2(4) . . . . ?
C24 C1 C2 C3 176.6(6) . . . . ?
C24 C1 N1 C5 -177.7(5) . . . . ?
N1 C1 C2 C3 -1.7(9) . . . . ?
N2 C13 C14 C15 0.9(8) . . . . ?
F1 C41 S1 O1 60.5(5) . . . . ?
F1 C41 S1 O2 -58.2(5) . . . . ?
F1 C41 S1 O3 -179.9(4) . . . . ?
F2 C41 S1 O1 179.5(5) . . . . ?
F2 C41 S1 O2 60.8(5) . . . . ?
F2 C41 S1 O3 -60.9(6) . . . . ?
F3 C41 S1 O1 -59.2(5) . . . . ?
F3 C41 S1 O2 -177.9(4) . . . . ?
F3 C41 S1 O3 60.4(5) . . . . ?
F4 C42 S2 O4 -68.4(6) . . . . ?
F4 C42 S2 O5 51.7(6) . . . . ?
F4 C42 S2 O6 177.2(7) . . . . ?
F5 C42 S2 O4 170.8(6) . . . . ?
F5 C42 S2 O5 -69.2(6) . . . . ?
F5 C42 S2 O6 56.3(7) . . . . ?
F6 C42 S2 O4 55.8(6) . . . . ?
F6 C42 S2 O5 175.8(5) . . . . ?
F6 C42 S2 O6 -58.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.585(2)
2 0.415(2)

####################################################################### 
# 
# 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_32069701_0m
_database_code_depnum_ccdc_archive 'CCDC 2280776'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Br N'
_chemical_formula_sum            'C20 H22 Br N'
_chemical_formula_weight         356.29
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.9366(3)
_cell_length_b                   11.9824(4)
_cell_length_c                   21.9980(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1828.41(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.7700.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4338
_reflns_number_total             4556
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.5207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
2.c :
 C12(H12)
;
_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
Br Br 0.48585(4) 0.68747(2) 0.32763(2) 0.03233(8) Uani 1 1 d . . . . .
N N 0.4581(3) 0.65019(14) 0.45057(8) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.4644(3) 0.73177(17) 0.41050(9) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.4588(3) 0.84523(17) 0.42336(10) 0.0205(4) Uani 1 1 d . . . . .
H2 H 0.464148 0.899757 0.392054 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4451(3) 0.87495(17) 0.48404(10) 0.0216(4) Uani 1 1 d . . . . .
H3 H 0.437722 0.951346 0.495358 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4424(3) 0.79236(17) 0.52812(10) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.435573 0.811181 0.570013 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4498(3) 0.68105(17) 0.50975(9) 0.0172(4) Uani 1 1 d . . . . .
C6 C 0.4506(3) 0.59248(17) 0.55386(9) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.4528(3) 0.52062(17) 0.59155(9) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.4453(3) 0.43553(17) 0.63754(9) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.4033(3) 0.33272(18) 0.62120(9) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.3426(3) 0.23300(18) 0.60607(9) 0.0168(4) Uani 1 1 d . . . . .
C11 C 0.4783(3) 0.14373(16) 0.59563(9) 0.0199(4) Uani 1 1 d . . . . .
C12 C 0.5890(4) 0.0687(2) 0.58845(11) 0.0263(5) Uani 1 1 d . . . . .
H12 H 0.677199 0.009004 0.582739 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4744(3) 0.47081(16) 0.70418(9) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.6590(4) 0.5406(3) 0.70874(12) 0.0335(6) Uani 1 1 d . . . . .
H14A H 0.768689 0.496519 0.694222 0.050 Uiso 1 1 calc R U . . .
H14B H 0.680561 0.562094 0.751181 0.050 Uiso 1 1 calc R U . . .
H14C H 0.645669 0.607849 0.683726 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3019(4) 0.5414(2) 0.72409(11) 0.0308(6) Uani 1 1 d . . . . .
H15A H 0.290183 0.606466 0.697386 0.046 Uiso 1 1 calc R U . . .
H15B H 0.320937 0.566321 0.766090 0.046 Uiso 1 1 calc R U . . .
H15C H 0.184034 0.496506 0.721563 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4929(5) 0.36732(19) 0.74456(10) 0.0293(5) Uani 1 1 d . . . . .
H16A H 0.376487 0.321550 0.740662 0.044 Uiso 1 1 calc R U . . .
H16B H 0.508662 0.390426 0.787006 0.044 Uiso 1 1 calc R U . . .
H16C H 0.605471 0.323728 0.731864 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1260(3) 0.20714(18) 0.59951(10) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.0674(4) 0.1263(2) 0.64983(11) 0.0310(6) Uani 1 1 d . . . . .
H18A H 0.144380 0.057968 0.646651 0.047 Uiso 1 1 calc R U . . .
H18B H -0.069612 0.107848 0.645658 0.047 Uiso 1 1 calc R U . . .
H18C H 0.089784 0.161153 0.689511 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0915(4) 0.1549(2) 0.53698(10) 0.0264(5) Uani 1 1 d . . . . .
H19A H 0.142110 0.204595 0.505383 0.040 Uiso 1 1 calc R U . . .
H19B H -0.047121 0.144035 0.530755 0.040 Uiso 1 1 calc R U . . .
H19C H 0.157444 0.082714 0.534735 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0078(3) 0.31422(19) 0.60469(12) 0.0327(5) Uani 1 1 d . . . . .
H20A H 0.030030 0.348350 0.644567 0.049 Uiso 1 1 calc R U . . .
H20B H -0.129386 0.296667 0.600149 0.049 Uiso 1 1 calc R U . . .
H20C H 0.047076 0.366379 0.572685 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br C1 1.904(2) . ?
N C1 1.317(3) . ?
N C5 1.355(3) . ?
C1 C2 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 C6 1.438(3) . ?
C6 C7 1.195(3) . ?
C7 C8 1.437(3) . ?
C8 C9 1.316(3) . ?
C8 C13 1.539(3) . ?
C9 C10 1.310(3) . ?
C10 C11 1.443(3) . ?
C10 C17 1.541(3) . ?
C11 C12 1.192(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.533(3) . ?
C13 C15 1.529(3) . ?
C13 C16 1.531(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.526(3) . ?
C17 C19 1.530(3) . ?
C17 C20 1.527(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C1 N C5 116.24(18) . . ?
N C1 Br 115.87(15) . . ?
N C1 C2 126.10(19) . . ?
C2 C1 Br 118.03(15) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.74(19) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.45(19) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
N C5 C4 122.76(18) . . ?
N C5 C6 116.54(18) . . ?
C4 C5 C6 120.70(19) . . ?
C7 C6 C5 178.4(2) . . ?
C6 C7 C8 177.1(2) . . ?
C7 C8 C13 118.09(17) . . ?
C9 C8 C7 118.69(19) . . ?
C9 C8 C13 123.11(18) . . ?
C10 C9 C8 174.0(2) . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 C17 121.4(2) . . ?
C11 C10 C17 118.17(18) . . ?
C12 C11 C10 178.2(2) . . ?
C11 C12 H12 180.0 . . ?
C14 C13 C8 108.77(18) . . ?
C15 C13 C8 108.79(19) . . ?
C15 C13 C14 109.47(19) . . ?
C15 C13 C16 110.3(2) . . ?
C16 C13 C8 109.95(16) . . ?
C16 C13 C14 109.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 108.62(18) . . ?
C18 C17 C19 110.55(19) . . ?
C18 C17 C20 109.7(2) . . ?
C19 C17 C10 108.59(18) . . ?
C20 C17 C10 110.32(17) . . ?
C20 C17 C19 109.08(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br C1 C2 C3 -179.37(16) . . . . ?
N C1 C2 C3 -0.1(4) . . . . ?
C1 N C5 C4 1.8(3) . . . . ?
C1 N C5 C6 -177.61(19) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 N -0.5(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C5 N C1 Br 177.73(14) . . . . ?
C5 N C1 C2 -1.6(3) . . . . ?
C7 C8 C13 C14 -51.2(3) . . . . ?
C7 C8 C13 C15 67.9(2) . . . . ?
C7 C8 C13 C16 -171.1(2) . . . . ?
C9 C8 C13 C14 132.7(2) . . . . ?
C9 C8 C13 C15 -108.1(2) . . . . ?
C9 C8 C13 C16 12.8(3) . . . . ?
C9 C10 C17 C18 -112.8(2) . . . . ?
C9 C10 C17 C19 126.9(2) . . . . ?
C9 C10 C17 C20 7.4(3) . . . . ?
C11 C10 C17 C18 66.6(2) . . . . ?
C11 C10 C17 C19 -53.7(2) . . . . ?
C11 C10 C17 C20 -173.20(19) . . . . ?

_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_32089201_0m
_database_code_depnum_ccdc_archive 'CCDC 2280777'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H43 N2, C F3 O3 S, C2 H3 N, H2 O'
_chemical_formula_sum            'C43 H48 F3 N3 O4 S'
_chemical_formula_weight         759.90
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.397(2)
_cell_length_b                   15.4975(19)
_cell_length_c                   15.0856(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.517(4)
_cell_angle_gamma                90
_cell_volume                     4229.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.197
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                10148
_reflns_number_total             10454
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 4821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.094(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10454
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+1.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB,H1} of C43
 At 1.5 times of:
  {H38A,H38B,H38C} of C38, {H34A,H34B,H34C} of C34, {H28A,H28B,H28C} of C28,
  {H39A,H39B,H39C} of C39, {H26A,H26B,H26C} of C26, {H36A,H36B,H36C} of C36,
  {H27A,H27B,H27C} of C27, {H31A,H31B,H31C} of C31, {H40A,H40B,H40C} of C40,
  {H32A,H32B,H32C} of C32, {H30A,H30B,H30C} of C30, {H35A,H35B,H35C} of C35,
  {H43A,H43B,H43C} of C43
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 O1W-H1WB
 0.87 with sigma of 0.02
 O1W-H1WA
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62883(3) 0.59818(3) 0.67463(4) 0.02354(11) Uani 1 1 d . . . . .
F1 F 0.72293(9) 0.69778(11) 0.64802(14) 0.0463(4) Uani 1 1 d . . . . .
F2 F 0.77182(8) 0.58353(12) 0.73401(11) 0.0409(4) Uani 1 1 d . . . . .
F3 F 0.70291(9) 0.57412(13) 0.57501(12) 0.0436(4) Uani 1 1 d . . . . .
O1 O 0.57169(8) 0.63631(11) 0.58424(12) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.64441(10) 0.64324(15) 0.76532(13) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.62438(10) 0.50555(11) 0.67859(15) 0.0358(4) Uani 1 1 d . . . . .
C41 C 0.71115(12) 0.61428(16) 0.65811(16) 0.0275(4) Uani 1 1 d . . . . .
O1W O 0.43492(10) 0.54775(11) 0.51586(12) 0.0295(3) Uani 1 1 d D . . . .
N1 N 0.48776(9) 0.52359(11) 0.71769(12) 0.0161(3) Uani 1 1 d D . . . .
N2 N 0.35130(9) 0.52922(11) 0.28737(13) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.51765(11) 0.44888(12) 0.76712(14) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.54833(11) 0.44719(13) 0.87082(15) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.569667 0.395633 0.906631 0.024 Uiso 1 1 calc R U . . .
C3 C 0.54745(12) 0.52202(14) 0.92171(15) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.567907 0.521419 0.992483 0.026 Uiso 1 1 calc R U . . .
C4 C 0.51676(12) 0.59724(14) 0.86910(15) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.515573 0.648079 0.903511 0.024 Uiso 1 1 calc R U . . .
C5 C 0.48754(11) 0.59777(12) 0.76498(15) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.45763(11) 0.67237(13) 0.70490(15) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.43402(11) 0.73106(13) 0.64688(15) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.40242(11) 0.79596(12) 0.57056(15) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.42634(13) 0.79823(11) 0.50303(17) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.44878(11) 0.79691(12) 0.43431(15) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.41365(12) 0.73397(13) 0.35620(15) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.38528(11) 0.67554(13) 0.29846(15) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.35110(11) 0.60165(13) 0.23732(15) 0.0202(4) Uani 1 1 d . . . . .
C013 C 0.55548(11) 0.19940(13) 0.57836(15) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.32017(14) 0.60515(15) 0.13327(17) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.322296 0.656789 0.100759 0.036 Uiso 1 1 calc R U . . .
C15 C 0.28638(17) 0.53217(17) 0.07830(18) 0.0376(6) Uani 1 1 d . . . . .
H15 H 0.264221 0.533264 0.007378 0.045 Uiso 1 1 calc R U . . .
C16 C 0.28527(14) 0.45755(15) 0.12795(17) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.261793 0.406903 0.091713 0.037 Uiso 1 1 calc R U . . .
C17 C 0.31931(11) 0.45804(13) 0.23234(15) 0.0202(4) Uani 1 1 d . . . . .
C18 C 0.32506(11) 0.38165(13) 0.29019(15) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.33740(11) 0.32209(13) 0.34616(15) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.35698(10) 0.25709(12) 0.42257(14) 0.0170(3) Uani 1 1 d . . . . .
C21 C 0.42544(12) 0.25768(11) 0.49484(15) 0.0176(3) Uani 1 1 d . . . . .
C23 C 0.50541(11) 0.32032(12) 0.64780(14) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.51316(11) 0.37610(13) 0.70674(15) 0.0187(4) Uani 1 1 d . . . . .
C25 C 0.34320(11) 0.85645(12) 0.57068(15) 0.0193(4) Uani 1 1 d . . . . .
C26 C 0.38041(13) 0.91636(15) 0.66187(17) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.401642 0.881709 0.723148 0.041 Uiso 1 1 calc R U . . .
H26B H 0.343593 0.956177 0.663306 0.041 Uiso 1 1 calc R U . . .
H26C H 0.419717 0.949350 0.657268 0.041 Uiso 1 1 calc R U . . .
C27 C 0.30866(13) 0.90885(15) 0.47412(16) 0.0266(4) Uani 1 1 d . . . . .
H27A H 0.346515 0.945436 0.470452 0.040 Uiso 1 1 calc R U . . .
H27B H 0.269011 0.945165 0.473186 0.040 Uiso 1 1 calc R U . . .
H27C H 0.288258 0.869581 0.416712 0.040 Uiso 1 1 calc R U . . .
C28 C 0.28285(13) 0.80301(15) 0.57873(19) 0.0284(5) Uani 1 1 d . . . . .
H28A H 0.258204 0.766290 0.519472 0.043 Uiso 1 1 calc R U . . .
H28B H 0.246538 0.841824 0.583155 0.043 Uiso 1 1 calc R U . . .
H28C H 0.305243 0.766788 0.638699 0.043 Uiso 1 1 calc R U . . .
C29 C 0.50845(12) 0.85690(12) 0.43394(15) 0.0198(4) Uani 1 1 d . . . . .
C30 C 0.54531(15) 0.90670(16) 0.53272(18) 0.0312(5) Uani 1 1 d . . . . .
H30A H 0.508390 0.942703 0.539534 0.047 Uiso 1 1 calc R U . . .
H30B H 0.584619 0.943430 0.533322 0.047 Uiso 1 1 calc R U . . .
H30C H 0.566493 0.865819 0.588516 0.047 Uiso 1 1 calc R U . . .
C31 C 0.47141(13) 0.91914(15) 0.34510(18) 0.0277(4) Uani 1 1 d . . . . .
H31A H 0.447479 0.886004 0.282848 0.042 Uiso 1 1 calc R U . . .
H31B H 0.508869 0.957336 0.342752 0.042 Uiso 1 1 calc R U . . .
H31C H 0.434271 0.953772 0.353058 0.042 Uiso 1 1 calc R U . . .
C32 C 0.56698(13) 0.80316(14) 0.42196(18) 0.0256(4) Uani 1 1 d . . . . .
H32A H 0.590336 0.763198 0.478387 0.038 Uiso 1 1 calc R U . . .
H32B H 0.604583 0.841599 0.420393 0.038 Uiso 1 1 calc R U . . .
H32C H 0.543438 0.770335 0.359440 0.038 Uiso 1 1 calc R U . . .
C33 C 0.49260(10) 0.25884(12) 0.56985(14) 0.0165(3) Uani 1 1 d . . . . .
C34 C 0.57165(13) 0.13546(14) 0.66385(17) 0.0250(4) Uani 1 1 d . . . . .
H34A H 0.585492 0.167379 0.726060 0.038 Uiso 1 1 calc R U . . .
H34B H 0.612373 0.097351 0.671865 0.038 Uiso 1 1 calc R U . . .
H34C H 0.527415 0.100854 0.648149 0.038 Uiso 1 1 calc R U . . .
C35 C 0.62449(11) 0.25405(15) 0.60215(17) 0.0257(4) Uani 1 1 d . . . . .
H35A H 0.615072 0.291317 0.545009 0.039 Uiso 1 1 calc R U . . .
H35B H 0.666363 0.215940 0.615451 0.039 Uiso 1 1 calc R U . . .
H35C H 0.636039 0.289767 0.661156 0.039 Uiso 1 1 calc R U . . .
C36 C 0.53237(13) 0.15019(15) 0.48041(16) 0.0260(4) Uani 1 1 d . . . . .
H36A H 0.488420 0.115389 0.465758 0.039 Uiso 1 1 calc R U . . .
H36B H 0.572814 0.112327 0.486817 0.039 Uiso 1 1 calc R U . . .
H36C H 0.521097 0.191357 0.425940 0.039 Uiso 1 1 calc R U . . .
C37 C 0.29972(11) 0.19061(13) 0.41868(15) 0.0183(4) Uani 1 1 d . . . . .
C38 C 0.33078(12) 0.14154(14) 0.51810(17) 0.0243(4) Uani 1 1 d . . . . .
H38A H 0.295028 0.097863 0.514961 0.036 Uiso 1 1 calc R U . . .
H38B H 0.339948 0.182086 0.572453 0.036 Uiso 1 1 calc R U . . .
H38C H 0.377221 0.113322 0.530425 0.036 Uiso 1 1 calc R U . . .
C39 C 0.22813(11) 0.23689(15) 0.39946(17) 0.0248(4) Uani 1 1 d . . . . .
H39A H 0.211778 0.273203 0.339810 0.037 Uiso 1 1 calc R U . . .
H39B H 0.236885 0.273011 0.457215 0.037 Uiso 1 1 calc R U . . .
H39C H 0.189846 0.194121 0.389052 0.037 Uiso 1 1 calc R U . . .
C40 C 0.28519(12) 0.12771(14) 0.33290(16) 0.0241(4) Uani 1 1 d . . . . .
H40A H 0.330563 0.095726 0.347828 0.036 Uiso 1 1 calc R U . . .
H40B H 0.269598 0.160134 0.270613 0.036 Uiso 1 1 calc R U . . .
H40C H 0.246133 0.087137 0.325513 0.036 Uiso 1 1 calc R U . . .
N3 N 0.1447(2) 0.5426(3) 0.3653(3) 0.0770(11) Uani 1 1 d . . . . .
C42 C 0.17220(19) 0.5932(2) 0.3390(3) 0.0508(7) Uani 1 1 d . . . . .
C43 C 0.2087(2) 0.6570(2) 0.3072(3) 0.0618(9) Uani 1 1 d . . . . .
H43A H 0.211241 0.636116 0.247556 0.093 Uiso 1 1 calc R U . . .
H43B H 0.258784 0.666961 0.360918 0.093 Uiso 1 1 calc R U . . .
H43C H 0.180670 0.711094 0.291523 0.093 Uiso 1 1 calc R U . . .
H1WA H 0.410(2) 0.532(3) 0.458(2) 0.074 Uiso 1 1 d D U . . .
H1WB H 0.466(2) 0.581(3) 0.513(3) 0.074 Uiso 1 1 d D U . . .
H1 H 0.466(2) 0.530(3) 0.6543(19) 0.074 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4485(16) . ?
S1 O2 1.4348(18) . ?
S1 O3 1.4415(18) . ?
S1 C41 1.825(2) . ?
F1 C41 1.338(3) . ?
F2 C41 1.327(3) . ?
F3 C41 1.339(3) . ?
O1W H1WA 0.82(3) . ?
O1W H1WB 0.84(3) . ?
N1 C1 1.360(2) . ?
N1 C5 1.354(2) . ?
N1 H1 0.86(3) . ?
N2 C13 1.352(3) . ?
N2 C17 1.353(3) . ?
C1 C2 1.391(3) . ?
C1 C24 1.426(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C6 1.421(3) . ?
C6 C7 1.198(3) . ?
C7 C8 1.438(3) . ?
C8 C9 1.318(3) . ?
C8 C25 1.530(3) . ?
C9 C10 1.313(3) . ?
C10 C11 1.440(3) . ?
C10 C29 1.533(3) . ?
C11 C12 1.203(3) . ?
C12 C13 1.433(3) . ?
C13 C14 1.396(3) . ?
C013 C33 1.536(3) . ?
C013 C34 1.537(3) . ?
C013 C35 1.537(3) . ?
C013 C36 1.531(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(3) . ?
C17 C18 1.443(3) . ?
C18 C19 1.197(3) . ?
C19 C20 1.441(3) . ?
C20 C21 1.316(3) . ?
C20 C37 1.538(3) . ?
C21 C33 1.313(3) . ?
C23 C24 1.197(3) . ?
C23 C33 1.440(3) . ?
C25 C26 1.538(3) . ?
C25 C27 1.526(3) . ?
C25 C28 1.534(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(3) . ?
C29 C31 1.537(3) . ?
C29 C32 1.533(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(3) . ?
C37 C39 1.530(3) . ?
C37 C40 1.536(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N3 C42 1.137(5) . ?
C42 C43 1.446(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O1 S1 C41 101.93(10) . . ?
O2 S1 O1 115.25(11) . . ?
O2 S1 O3 115.82(13) . . ?
O2 S1 C41 104.55(11) . . ?
O3 S1 O1 113.99(11) . . ?
O3 S1 C41 102.78(11) . . ?
F1 C41 S1 111.88(17) . . ?
F1 C41 F3 107.1(2) . . ?
F2 C41 S1 112.53(16) . . ?
F2 C41 F1 107.50(19) . . ?
F2 C41 F3 107.7(2) . . ?
F3 C41 S1 109.81(15) . . ?
H1WA O1W H1WB 104(4) . . ?
C1 N1 H1 126(3) . . ?
C5 N1 C1 122.95(17) . . ?
C5 N1 H1 111(3) . . ?
C13 N2 C17 117.26(18) . . ?
N1 C1 C2 119.18(17) . . ?
N1 C1 C24 116.31(17) . . ?
C2 C1 C24 124.49(18) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.32(18) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.07(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.55(19) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 118.89(18) . . ?
N1 C5 C6 117.37(18) . . ?
C4 C5 C6 123.74(18) . . ?
C7 C6 C5 173.1(2) . . ?
C6 C7 C8 175.0(2) . . ?
C7 C8 C25 119.33(17) . . ?
C9 C8 C7 116.65(18) . . ?
C9 C8 C25 124.00(18) . . ?
C10 C9 C8 177.3(2) . . ?
C9 C10 C11 115.69(18) . . ?
C9 C10 C29 124.08(18) . . ?
C11 C10 C29 120.23(17) . . ?
C12 C11 C10 173.4(2) . . ?
C11 C12 C13 174.6(2) . . ?
N2 C13 C12 115.40(18) . . ?
N2 C13 C14 122.9(2) . . ?
C14 C13 C12 121.69(19) . . ?
C33 C013 C34 107.72(16) . . ?
C33 C013 C35 109.18(16) . . ?
C35 C013 C34 109.95(17) . . ?
C36 C013 C33 110.21(17) . . ?
C36 C013 C34 109.87(17) . . ?
C36 C013 C35 109.89(18) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 122.93(19) . . ?
N2 C17 C18 114.61(18) . . ?
C16 C17 C18 122.44(19) . . ?
C19 C18 C17 172.5(2) . . ?
C18 C19 C20 173.5(2) . . ?
C19 C20 C37 120.84(17) . . ?
C21 C20 C19 116.97(18) . . ?
C21 C20 C37 122.19(17) . . ?
C33 C21 C20 177.4(2) . . ?
C24 C23 C33 174.8(2) . . ?
C23 C24 C1 173.3(2) . . ?
C8 C25 C26 107.90(17) . . ?
C8 C25 C28 109.41(16) . . ?
C27 C25 C8 109.97(16) . . ?
C27 C25 C26 110.61(17) . . ?
C27 C25 C28 109.22(18) . . ?
C28 C25 C26 109.72(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 C31 108.21(17) . . ?
C30 C29 C10 109.60(17) . . ?
C30 C29 C31 110.78(18) . . ?
C30 C29 C32 109.23(19) . . ?
C32 C29 C10 109.49(16) . . ?
C32 C29 C31 109.51(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C33 C013 124.21(18) . . ?
C21 C33 C23 115.85(17) . . ?
C23 C33 C013 119.94(17) . . ?
C013 C34 H34A 109.5 . . ?
C013 C34 H34B 109.5 . . ?
C013 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C013 C35 H35A 109.5 . . ?
C013 C35 H35B 109.5 . . ?
C013 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C013 C36 H36A 109.5 . . ?
C013 C36 H36B 109.5 . . ?
C013 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 109.36(16) . . ?
C38 C37 C40 109.95(17) . . ?
C39 C37 C20 109.56(16) . . ?
C39 C37 C38 110.17(17) . . ?
C39 C37 C40 110.02(17) . . ?
C40 C37 C20 107.74(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C42 C43 178.8(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C41 F1 58.83(18) . . . . ?
O1 S1 C41 F2 179.99(17) . . . . ?
O1 S1 C41 F3 -60.00(19) . . . . ?
O2 S1 C41 F1 -61.52(19) . . . . ?
O2 S1 C41 F2 59.6(2) . . . . ?
O2 S1 C41 F3 179.65(18) . . . . ?
O3 S1 C41 F1 177.12(17) . . . . ?
O3 S1 C41 F2 -61.71(19) . . . . ?
O3 S1 C41 F3 58.3(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N2 C13 C14 C15 1.8(4) . . . . ?
C1 N1 C5 C4 -2.5(3) . . . . ?
C1 N1 C5 C6 177.13(18) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 N1 2.2(3) . . . . ?
C3 C4 C5 C6 -177.4(2) . . . . ?
C5 N1 C1 C2 1.3(3) . . . . ?
C5 N1 C1 C24 179.62(17) . . . . ?
C7 C8 C25 C26 69.0(2) . . . . ?
C7 C8 C25 C27 -170.32(18) . . . . ?
C7 C8 C25 C28 -50.4(2) . . . . ?
C9 C8 C25 C26 -112.2(2) . . . . ?
C9 C8 C25 C27 8.6(3) . . . . ?
C9 C8 C25 C28 128.5(2) . . . . ?
C9 C10 C29 C30 9.0(3) . . . . ?
C9 C10 C29 C31 -111.9(2) . . . . ?
C9 C10 C29 C32 128.8(2) . . . . ?
C11 C10 C29 C30 -170.84(19) . . . . ?
C11 C10 C29 C31 68.3(2) . . . . ?
C11 C10 C29 C32 -51.0(2) . . . . ?
C12 C13 C14 C15 -178.4(2) . . . . ?
C13 N2 C17 C16 -1.6(3) . . . . ?
C13 N2 C17 C18 176.59(17) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 N2 2.3(4) . . . . ?
C15 C16 C17 C18 -175.8(2) . . . . ?
C17 N2 C13 C12 179.77(18) . . . . ?
C17 N2 C13 C14 -0.4(3) . . . . ?
C19 C20 C37 C38 -169.13(18) . . . . ?
C19 C20 C37 C39 -48.3(2) . . . . ?
C19 C20 C37 C40 71.4(2) . . . . ?
C21 C20 C37 C38 10.8(3) . . . . ?
C21 C20 C37 C39 131.7(2) . . . . ?
C21 C20 C37 C40 -108.7(2) . . . . ?
C24 C1 C2 C3 -177.93(19) . . . . ?
C34 C013 C33 C21 -110.6(2) . . . . ?
C34 C013 C33 C23 68.8(2) . . . . ?
C35 C013 C33 C21 130.0(2) . . . . ?
C35 C013 C33 C23 -50.5(2) . . . . ?
C36 C013 C33 C21 9.2(3) . . . . ?
C36 C013 C33 C23 -171.32(18) . . . . ?

_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_32071301_0m
_database_code_depnum_ccdc_archive 'CCDC 2280778'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C40 H42 N2), [+ solvents]'
_chemical_formula_sum            'C40 H42 N2'
_chemical_formula_weight         550.75
_chemical_absolute_configuration syn
_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'
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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   15.9045(6)
_cell_length_b                   15.9045(6)
_cell_length_c                   14.9589(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3277.0(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1505 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8308.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8912
_reflns_number_total             10825
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XT  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 
;
 Flack x determined using 3754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.8(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10825
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.0390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_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
N1 N 0.77447(10) 0.33093(10) 0.17433(9) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.82512(11) 0.15361(13) -0.16345(11) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.68915(12) 0.28262(11) 0.21863(11) 0.0308(3) Uani 1 1 d . . . . .
C2 C 0.66006(13) 0.32562(12) 0.28308(11) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.599404 0.289243 0.312615 0.040 Uiso 1 1 calc R U . . .
C3 C 0.72112(13) 0.42242(12) 0.30343(11) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.703048 0.453529 0.347402 0.042 Uiso 1 1 calc R U . . .
C4 C 0.80909(12) 0.47363(12) 0.25892(11) 0.0322(3) Uani 1 1 d . . . . .
H4 H 0.852556 0.540046 0.272126 0.039 Uiso 1 1 calc R U . . .
C5 C 0.83204(11) 0.42525(11) 0.19443(10) 0.0295(3) Uani 1 1 d . . . . .
C6 C 0.91821(12) 0.47337(12) 0.13933(11) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.98347(12) 0.50511(13) 0.08725(11) 0.0351(4) Uani 1 1 d . . . . .
C8 C 1.05683(12) 0.53750(13) 0.01812(11) 0.0372(4) Uani 1 1 d . . . . .
C9 C 1.02566(13) 0.51569(14) -0.06541(12) 0.0398(4) Uani 1 1 d . . . . .
C10 C 0.98871(12) 0.49338(15) -0.14552(12) 0.0397(4) Uani 1 1 d . . . . .
C11 C 0.95808(12) 0.39730(15) -0.17915(12) 0.0408(4) Uani 1 1 d . . . . .
C12 C 0.92562(14) 0.31594(17) -0.20586(13) 0.0471(5) Uani 1 1 d . . . . .
C13 C 0.88024(14) 0.21362(16) -0.22836(13) 0.0466(5) Uani 1 1 d . . . . .
C14 C 0.89248(17) 0.1802(2) -0.31172(14) 0.0622(6) Uani 1 1 d . . . . .
H14 H 0.931823 0.224948 -0.356580 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8472(2) 0.0831(2) -0.32711(16) 0.0687(7) Uani 1 1 d . . . . .
H15 H 0.855733 0.059083 -0.382469 0.082 Uiso 1 1 calc R U . . .
C16 C 0.78831(19) 0.01930(19) -0.26133(16) 0.0624(6) Uani 1 1 d . . . . .
H16 H 0.755219 -0.048847 -0.271093 0.075 Uiso 1 1 calc R U . . .
C17 C 0.77889(15) 0.05757(16) -0.18055(14) 0.0472(5) Uani 1 1 d . . . . .
C18 C 0.71803(16) -0.00095(15) -0.10830(14) 0.0466(5) Uani 1 1 d . . . . .
C19 C 0.66904(16) -0.03599(14) -0.04225(14) 0.0436(4) Uani 1 1 d . . . . .
C20 C 0.61386(16) -0.07139(12) 0.03859(13) 0.0438(4) Uani 1 1 d . . . . .
C21 C 0.57068(16) -0.02632(12) 0.07007(13) 0.0435(5) Uani 1 1 d . . . . .
C22 C 0.52713(14) 0.02032(12) 0.10024(12) 0.0397(4) Uani 1 1 d . . . . .
C23 C 0.58277(13) 0.10712(12) 0.15212(12) 0.0362(4) Uani 1 1 d . . . . .
C24 C 0.62860(13) 0.18419(12) 0.18872(12) 0.0354(4) Uani 1 1 d . . . . .
C25 C 1.16485(13) 0.58935(15) 0.04506(13) 0.0453(5) Uani 1 1 d . . . . .
C26 C 1.18320(16) 0.66611(19) 0.11465(16) 0.0662(7) Uani 1 1 d . . . . .
H26A H 1.162985 0.710714 0.090935 0.099 Uiso 1 1 calc R U . . .
H26B H 1.252549 0.702443 0.129175 0.099 Uiso 1 1 calc R U . . .
H26C H 1.145898 0.634754 0.168779 0.099 Uiso 1 1 calc R U . . .
C27 C 1.22851(15) 0.63676(17) -0.03645(15) 0.0569(6) Uani 1 1 d . . . . .
H27A H 1.215897 0.587023 -0.081449 0.085 Uiso 1 1 calc R U . . .
H27B H 1.296988 0.669043 -0.018794 0.085 Uiso 1 1 calc R U . . .
H27C H 1.213622 0.684738 -0.061588 0.085 Uiso 1 1 calc R U . . .
C28 C 1.18726(17) 0.5134(2) 0.08470(15) 0.0609(6) Uani 1 1 d . . . . .
H28A H 1.144715 0.481816 0.136045 0.091 Uiso 1 1 calc R U . . .
H28B H 1.255176 0.545499 0.104113 0.091 Uiso 1 1 calc R U . . .
H28C H 1.176152 0.464612 0.039184 0.091 Uiso 1 1 calc R U . . .
C29 C 0.97087(16) 0.56148(18) -0.20550(14) 0.0515(5) Uani 1 1 d . . . . .
C30 C 1.0067(4) 0.6582(3) -0.1591(2) 0.1138(15) Uani 1 1 d . . . . .
H30A H 0.971096 0.648122 -0.102945 0.171 Uiso 1 1 calc R U . . .
H30B H 0.995901 0.701549 -0.197924 0.171 Uiso 1 1 calc R U . . .
H30C H 1.076187 0.687482 -0.146366 0.171 Uiso 1 1 calc R U . . .
C31 C 1.02563(18) 0.5786(2) -0.29299(15) 0.0627(6) Uani 1 1 d . . . . .
H31A H 1.095459 0.610362 -0.280875 0.094 Uiso 1 1 calc R U . . .
H31B H 1.012305 0.620192 -0.331820 0.094 Uiso 1 1 calc R U . . .
H31C H 1.004446 0.516238 -0.322713 0.094 Uiso 1 1 calc R U . . .
C32 C 0.8622(2) 0.5123(3) -0.2262(2) 0.0892(11) Uani 1 1 d . . . . .
H32A H 0.841156 0.449465 -0.254917 0.134 Uiso 1 1 calc R U . . .
H32B H 0.850046 0.553645 -0.266489 0.134 Uiso 1 1 calc R U . . .
H32C H 0.825974 0.502309 -0.170531 0.134 Uiso 1 1 calc R U . . .
C33 C 0.42112(15) -0.01099(13) 0.08088(13) 0.0438(4) Uani 1 1 d . . . . .
C34 C 0.36438(16) -0.05418(17) 0.16768(15) 0.0579(6) Uani 1 1 d . . . . .
H34A H 0.365854 -0.113400 0.182721 0.087 Uiso 1 1 calc R U . . .
H34B H 0.296931 -0.069832 0.159587 0.087 Uiso 1 1 calc R U . . .
H34C H 0.394112 -0.006891 0.216204 0.087 Uiso 1 1 calc R U . . .
C35 C 0.41172(17) 0.07596(16) 0.05315(17) 0.0568(5) Uani 1 1 d . . . . .
H35A H 0.441549 0.126802 0.098749 0.085 Uiso 1 1 calc R U . . .
H35B H 0.342891 0.056053 0.047034 0.085 Uiso 1 1 calc R U . . .
H35C H 0.444674 0.101065 -0.004180 0.085 Uiso 1 1 calc R U . . .
C36 C 0.37991(18) -0.08789(17) 0.00765(15) 0.0601(6) Uani 1 1 d . . . . .
H36A H 0.420846 -0.063405 -0.045760 0.090 Uiso 1 1 calc R U . . .
H36B H 0.313800 -0.102792 -0.006974 0.090 Uiso 1 1 calc R U . . .
H36C H 0.378594 -0.146917 0.028617 0.090 Uiso 1 1 calc R U . . .
C37 C 0.6121(2) -0.15840(15) 0.08619(15) 0.0597(6) Uani 1 1 d . . . . .
C38 C 0.5685(4) -0.1748(2) 0.1763(2) 0.1035(13) Uani 1 1 d . . . . .
H38A H 0.605489 -0.116341 0.212749 0.155 Uiso 1 1 calc R U . . .
H38B H 0.569880 -0.229621 0.204644 0.155 Uiso 1 1 calc R U . . .
H38C H 0.501085 -0.189247 0.171286 0.155 Uiso 1 1 calc R U . . .
C39 C 0.7161(3) -0.1381(3) 0.0975(3) 0.1077(12) Uani 1 1 d . . . . .
H39A H 0.740127 -0.147297 0.040094 0.162 Uiso 1 1 calc R U . . .
H39B H 0.717255 -0.182934 0.141778 0.162 Uiso 1 1 calc R U . . .
H39C H 0.757587 -0.071127 0.117846 0.162 Uiso 1 1 calc R U . . .
C40 C 0.5570(3) -0.24619(18) 0.0264(2) 0.0976(12) Uani 1 1 d . . . . .
H40A H 0.488718 -0.263347 0.023380 0.146 Uiso 1 1 calc R U . . .
H40B H 0.561548 -0.300967 0.050805 0.146 Uiso 1 1 calc R U . . .
H40C H 0.585187 -0.231049 -0.033786 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.352(2) . ?
N1 C5 1.344(2) . ?
N2 C13 1.336(3) . ?
N2 C17 1.348(3) . ?
C1 C2 1.388(2) . ?
C1 C24 1.439(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 C6 1.447(2) . ?
C6 C7 1.190(2) . ?
C7 C8 1.447(2) . ?
C8 C9 1.325(3) . ?
C8 C25 1.542(2) . ?
C9 C10 1.303(3) . ?
C10 C11 1.443(3) . ?
C10 C29 1.538(3) . ?
C11 C12 1.197(3) . ?
C12 C13 1.452(3) . ?
C13 C14 1.406(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 C18 1.439(3) . ?
C18 C19 1.208(3) . ?
C19 C20 1.434(3) . ?
C20 C21 1.304(3) . ?
C20 C37 1.544(3) . ?
C21 C22 1.322(3) . ?
C22 C23 1.439(2) . ?
C22 C33 1.528(3) . ?
C23 C24 1.200(2) . ?
C25 C26 1.518(3) . ?
C25 C27 1.522(3) . ?
C25 C28 1.538(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.515(4) . ?
C29 C31 1.519(3) . ?
C29 C32 1.530(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.534(3) . ?
C33 C35 1.521(3) . ?
C33 C36 1.524(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.479(4) . ?
C37 C39 1.528(5) . ?
C37 C40 1.515(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C5 N1 C1 117.05(14) . . ?
C13 N2 C17 117.58(17) . . ?
N1 C1 C2 123.18(15) . . ?
N1 C1 C24 113.67(14) . . ?
C2 C1 C24 123.04(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.68(16) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.27(16) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.32(15) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.48(15) . . ?
N1 C5 C6 113.54(14) . . ?
C4 C5 C6 122.90(14) . . ?
C7 C6 C5 172.75(17) . . ?
C6 C7 C8 174.85(17) . . ?
C7 C8 C25 119.21(15) . . ?
C9 C8 C7 116.81(15) . . ?
C9 C8 C25 123.88(16) . . ?
C10 C9 C8 175.65(19) . . ?
C9 C10 C11 118.45(19) . . ?
C9 C10 C29 124.16(19) . . ?
C11 C10 C29 117.33(16) . . ?
C12 C11 C10 175.06(19) . . ?
C11 C12 C13 173.3(2) . . ?
N2 C13 C12 114.40(17) . . ?
N2 C13 C14 122.7(2) . . ?
C14 C13 C12 122.9(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
N2 C17 C16 122.9(2) . . ?
N2 C17 C18 113.57(17) . . ?
C16 C17 C18 123.6(2) . . ?
C19 C18 C17 169.3(2) . . ?
C18 C19 C20 176.3(2) . . ?
C19 C20 C37 118.30(18) . . ?
C21 C20 C19 118.43(17) . . ?
C21 C20 C37 123.22(19) . . ?
C20 C21 C22 178.7(2) . . ?
C21 C22 C23 118.63(19) . . ?
C21 C22 C33 123.70(17) . . ?
C23 C22 C33 117.65(16) . . ?
C24 C23 C22 173.91(19) . . ?
C23 C24 C1 170.89(18) . . ?
C26 C25 C8 108.91(17) . . ?
C26 C25 C27 109.77(17) . . ?
C26 C25 C28 109.9(2) . . ?
C27 C25 C8 110.05(16) . . ?
C27 C25 C28 109.87(18) . . ?
C28 C25 C8 108.33(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C10 109.85(18) . . ?
C30 C29 C31 108.8(2) . . ?
C30 C29 C32 111.5(3) . . ?
C31 C29 C10 109.73(18) . . ?
C31 C29 C32 108.5(2) . . ?
C32 C29 C10 108.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C33 C34 106.96(17) . . ?
C35 C33 C22 110.45(16) . . ?
C35 C33 C34 109.56(18) . . ?
C35 C33 C36 109.59(19) . . ?
C36 C33 C22 111.06(17) . . ?
C36 C33 C34 109.17(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C20 112.0(2) . . ?
C38 C37 C39 107.4(3) . . ?
C38 C37 C40 111.8(3) . . ?
C39 C37 C20 109.2(2) . . ?
C40 C37 C20 107.25(18) . . ?
C40 C37 C39 109.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.2(3) . . . . ?
N2 C13 C14 C15 -0.5(4) . . . . ?
N2 C17 C18 C19 13.4(13) . . . . ?
C1 N1 C5 C4 1.5(2) . . . . ?
C1 N1 C5 C6 -175.48(14) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 N1 -1.5(3) . . . . ?
C3 C4 C5 C6 175.18(16) . . . . ?
C5 N1 C1 C2 -0.6(2) . . . . ?
C5 N1 C1 C24 175.64(15) . . . . ?
C7 C8 C25 C26 -46.8(3) . . . . ?
C7 C8 C25 C27 -167.16(18) . . . . ?
C7 C8 C25 C28 72.7(2) . . . . ?
C9 C8 C25 C26 136.9(2) . . . . ?
C9 C8 C25 C27 16.5(3) . . . . ?
C9 C8 C25 C28 -103.6(2) . . . . ?
C9 C10 C29 C30 2.5(3) . . . . ?
C9 C10 C29 C31 122.1(2) . . . . ?
C9 C10 C29 C32 -119.6(2) . . . . ?
C11 C10 C29 C30 179.5(2) . . . . ?
C11 C10 C29 C31 -61.0(2) . . . . ?
C11 C10 C29 C32 57.4(2) . . . . ?
C12 C13 C14 C15 -179.9(2) . . . . ?
C13 N2 C17 C16 1.6(3) . . . . ?
C13 N2 C17 C18 -177.40(18) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 N2 -0.6(4) . . . . ?
C15 C16 C17 C18 178.3(2) . . . . ?
C16 C17 C18 C19 -165.6(11) . . . . ?
C17 N2 C13 C12 178.46(17) . . . . ?
C17 N2 C13 C14 -1.0(3) . . . . ?
C19 C20 C37 C38 169.2(3) . . . . ?
C19 C20 C37 C39 50.3(3) . . . . ?
C19 C20 C37 C40 -67.7(3) . . . . ?
C21 C20 C37 C38 -8.1(4) . . . . ?
C21 C20 C37 C39 -127.0(3) . . . . ?
C21 C20 C37 C40 114.9(3) . . . . ?
C21 C22 C33 C34 106.9(2) . . . . ?
C21 C22 C33 C35 -133.90(19) . . . . ?
C21 C22 C33 C36 -12.1(3) . . . . ?
C23 C22 C33 C34 -74.9(2) . . . . ?
C23 C22 C33 C35 44.2(2) . . . . ?
C23 C22 C33 C36 166.05(17) . . . . ?
C24 C1 C2 C3 -176.11(17) . . . . ?

_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 0.000 -0.080 957.0 222.3 ?
2 0.456 0.300 0.321 7.1 0.0 ?
3 0.700 0.156 0.654 7.1 0.0 ?
4 0.844 0.544 -0.012 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_32089703_0m
_database_code_depnum_ccdc_archive 'CCDC 2280779'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C70 H80 N2), 4(C F3 O3 S), 4.7(H2 O)'
_chemical_formula_sum            'C144 H169.40 F12 N4 O16.70 S4'
_chemical_formula_weight         2579.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.4379(19)
_cell_length_b                   16.1575(19)
_cell_length_c                   18.516(2)
_cell_angle_alpha                109.952(4)
_cell_angle_beta                 99.875(4)
_cell_angle_gamma                104.352(4)
_cell_volume                     3774.7(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1288 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1367
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            168008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                17383
_reflns_number_total             27587
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 6523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1892
_refine_ls_number_reflns         27587
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      10.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1596P)²+1.3007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N21'-H21'
 0.88 with sigma of 0.02
 N21-H21
 0.88 with sigma of 0.02
 N1'-H1'
 0.88 with sigma of 0.02
 N1-H1
 0.88 with sigma of 0.02
 C76B-F10B = C76B-F11B = C76B-F12B
 1.33 with sigma of 0.02
 S4B-O11B = S4B-O10B = S4B-O12B
 1.44 with sigma of 0.02
 C76B-S4B
 1.82 with sigma of 0.02
 C75B-S3B
 1.82 with sigma of 0.02
 S2B-O4B = S2B-O5B = S2B-O6B
 1.44 with sigma of 0.02
 C75B-F8B = C75B-F9B = C75B-F7B
 1.33 with sigma of 0.02
 C76-S4
 1.82 with sigma of 0.02
 S3B-O9B = S3B-O8B = S3B-O7B
 1.44 with sigma of 0.02
 C74B-S2B
 1.82 with sigma of 0.02
 C76-F10 = C76-F11 = C76-F12
 1.33 with sigma of 0.02
 S4-O10 = S4-O11 = S4-O12
 1.44 with sigma of 0.02
 C74B-F4B = C74B-F6B = C74B-F5B
 1.33 with sigma of 0.02
 C76B-O11B
 2.58 with sigma of 0.04
 C75B-O8B
 2.56 with sigma of 0.04
 C76B-O12B
 2.57 with sigma of 0.04
 C76B-O10B
 2.56 with sigma of 0.04
 C75B-O7B
 2.57 with sigma of 0.04
 C74B-O4B
 2.58 with sigma of 0.04
 C76-O11
 2.56 with sigma of 0.04
 C76-O12
 2.57 with sigma of 0.04
 C76-O10
 2.58 with sigma of 0.04
 C74B-O5B
 2.56 with sigma of 0.04
 C74B-O6B
 2.57 with sigma of 0.04
 C75B-O9B
 2.58 with sigma of 0.04
 O5-O6_$1 \\sim O5-O4_$1 \\sim O6-O4
 with sigma of 0.04
 O11B-O10B \\sim O10B-O12B \\sim O11B-O12B
 with sigma of 0.04
 S2-O5_$2 \\sim S2-O6 \\sim S2-O4 \\sim S2-C74_$2
 with sigma of 0.02
 S4B-O11B \\sim S4B-O10B \\sim S4B-O12B
 with sigma of 0.02
 C75B-O9B \\sim C75B-O8B \\sim C75B-O7B
 with sigma of 0.04
 S2B-F4B \\sim S2B-F6B \\sim S2B-F5B
 with sigma of 0.04
 O4B-O5B \\sim O5B-O6B \\sim O4B-O6B
 with sigma of 0.04
 F4B-F6B \\sim F6B-F5B \\sim F5B-F4B
 with sigma of 0.04
 F10B-F11B \\sim F11B-F12B \\sim F12B-F10B
 with sigma of 0.04
 S2B-O4B \\sim S2B-O5B \\sim S2B-O6B
 with sigma of 0.02
 C76B-F10B \\sim C76B-F11B \\sim C76B-F12B
 with sigma of 0.02
 C76B-O11B \\sim C76B-O10B \\sim C76B-O12B
 with sigma of 0.04
 S4B-F10B \\sim S4B-F11B \\sim S4B-F12B
 with sigma of 0.04
 S4-O10 \\sim S4-O11 \\sim S4-O12
 with sigma of 0.02
 C76-F10 \\sim C76-F11 \\sim C76-F12
 with sigma of 0.02
 O10-O11 \\sim O11-O12 \\sim O10-O12
 with sigma of 0.04
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.04
 S4-F10 \\sim S4-F11 \\sim S4-F12
 with sigma of 0.04
 C74B-O4B \\sim C74B-O5B \\sim C74B-O6B
 with sigma of 0.04
 C76-O10 \\sim C76-O11 \\sim C76-O12
 with sigma of 0.04
 S3B-F8B \\sim S3B-F9B \\sim S3B-F7B
 with sigma of 0.04
 C74B-F4B \\sim C74B-F6B \\sim C74B-F5B
 with sigma of 0.02
 S3B-O9B \\sim S3B-O8B \\sim S3B-O7B
 with sigma of 0.02
 C75B-F8B \\sim C75B-F9B \\sim C75B-F7B
 with sigma of 0.02
 O9B-O8B \\sim O8B-O7B \\sim O9B-O7B
 with sigma of 0.04
 F8B-F9B \\sim F9B-F7B \\sim F7B-F8B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C76B \\sim F10B \\sim F11B \\sim F12B \\sim O10B \\sim O11B \\sim O12B \\sim
S4B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C76 \\sim F10 \\sim F11 \\sim F12 \\sim O10 \\sim O11 \\sim O12 \\sim S4:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C74B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim S2B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C75B \\sim F7B \\sim F8B \\sim F9B \\sim O7B \\sim O8B \\sim O9B \\sim S3B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O12) = Uanis(O10) = Uanis(O11)
4. Rigid body (RIGU) restrains
 C38', C69', C70', C71', C72'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74B, F4B, F5B, F6B, O4B, O5B, O6B, S2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76B, F10B, F11B, F12B, O10B, O11B, O12B, S4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, F10, F11, F12, O10, O11, O12, S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75B, F7B, F8B, F9B, O7B, O8B, O9B, S3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29', C57', C58', C59', C60'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C74(0.7) F4(0.7) F5(0.7) F6(0.7) O4(0.7) O5(0.7) O6(0.7) S2(0.7)
 C74B(0.3) F4B(0.3) F5B(0.3) F6B(0.3) O4B(0.3) O5B(0.3) O6B(0.3) S2B(0.3)
 C75(0.7) F7(0.7) F8(0.7) F9(0.7) O7(0.7) O8(0.7) O9(0.7) S3(0.7) C75B(0.3)
 F7B(0.3) F8B(0.3) F9B(0.3) O7B(0.3) O8B(0.3) O9B(0.3) S3B(0.3) C76(0.5)
 F10(0.5) F11(0.5) F12(0.5) O10(0.5) O11(0.5) O12(0.5) S4(0.5) C76B(0.5)
 F10B(0.5) F11B(0.5) F12B(0.5) O10B(0.5) O11B(0.5) O12B(0.5) S4B(0.5) O5W(0.7)
6.a Me refined with riding coordinates:
 C70'(H70D,H70E,H70F), C71'(H71D,H71E,H71F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25), C3'(H3'), C4'(H4'),
 C5'(H5'), C23'(H23'), C24'(H24'), C25'(H25')
6.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C42'(H42D,H42E,H42F), C43'(H43D,H43E,
 H43F), C44'(H44D,H44E,H44F), C46'(H46D,H46E,H46F), C47'(H47D,H47E,H47F),
 C48'(H48D,H48E,H48F), C50'(H50D,H50E,H50F), C51'(H51D,H51E,H51F), C52'(H52D,
 H52E,H52F), C54'(H54D,H54E,H54F), C55'(H55D,H55E,H55F), C56'(H56D,H56E,H56F),
 C58'(H58D,H58E,H58F), C59'(H59D,H59E,H59F), C60'(H60D,H60E,H60F), C62'(H62D,
 H62E,H62F), C63'(H63D,H63E,H63F), C64'(H64D,H64E,H64F), C66'(H66D,H66E,H66F),
 C67'(H67D,H67E,H67F), C68'(H68D,H68E,H68F), C72'(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 1.1673(6) 0.9186(6) 0.6149(5) 0.059(2) Uani 1 1 d . . . . .
C3 C 1.2428(9) 0.9987(7) 0.6673(6) 0.085(3) Uani 1 1 d . . . . .
H3 H 1.264156 1.009493 0.722193 0.102 Uiso 1 1 calc R U . . .
C4 C 1.2877(10) 1.0638(8) 0.6399(7) 0.102(4) Uani 1 1 d . . . . .
H4 H 1.339475 1.119636 0.675986 0.123 Uiso 1 1 calc R U . . .
C5 C 1.2566(8) 1.0471(7) 0.5595(6) 0.086(3) Uani 1 1 d . . . . .
H5 H 1.286700 1.091058 0.539838 0.103 Uiso 1 1 calc R U . . .
C6 C 1.1811(7) 0.9653(6) 0.5087(5) 0.063(2) Uani 1 1 d . . . . .
C7 C 1.1482(6) 0.9435(6) 0.4260(5) 0.0582(19) Uani 1 1 d . . . . .
C8 C 1.1294(6) 0.9328(6) 0.3564(6) 0.058(2) Uani 1 1 d . . . . .
C9 C 1.1061(6) 0.9216(6) 0.2755(5) 0.058(2) Uani 1 1 d . . . . .
C10 C 1.0351(6) 0.8451(6) 0.2231(5) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.9649(6) 0.7642(6) 0.1756(5) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.8633(6) 0.7574(6) 0.1709(5) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.7782(6) 0.7497(6) 0.1726(5) 0.0568(19) Uani 1 1 d . . . . .
C14 C 0.6865(6) 0.7466(6) 0.1830(5) 0.0554(18) Uani 1 1 d . . . . .
C15 C 0.6098(6) 0.7464(6) 0.1996(5) 0.0596(19) Uani 1 1 d . . . . .
C16 C 0.5175(6) 0.7443(6) 0.2192(5) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.4527(6) 0.6612(6) 0.2015(5) 0.0575(19) Uani 1 1 d . . . . .
C18 C 0.3902(5) 0.5793(6) 0.1839(4) 0.0529(18) Uani 1 1 d . . . . .
C19 C 0.3867(5) 0.5453(6) 0.2456(5) 0.0537(18) Uani 1 1 d . . . . .
C20 C 0.3820(6) 0.5245(7) 0.3013(5) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.3708(7) 0.4964(8) 0.3662(5) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.3182(9) 0.4075(8) 0.3542(6) 0.086(3) Uani 1 1 d . . . . .
H23 H 0.291032 0.360492 0.301293 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3040(9) 0.3854(9) 0.4187(7) 0.093(3) Uani 1 1 d . . . . .
H24 H 0.269989 0.323097 0.410558 0.111 Uiso 1 1 calc R U . . .
C25 C 0.3407(10) 0.4563(9) 0.4956(6) 0.095(3) Uani 1 1 d . . . . .
H25 H 0.330954 0.442962 0.540456 0.114 Uiso 1 1 calc R U . . .
C26 C 0.3907(8) 0.5449(9) 0.5059(5) 0.081(3) Uani 1 1 d . . . . .
C27 C 0.4288(7) 0.6215(9) 0.5830(6) 0.082(3) Uani 1 1 d . . . . .
C28 C 0.4574(7) 0.6732(9) 0.6522(7) 0.086(3) Uani 1 1 d . . . . .
C29 C 0.4890(8) 0.7397(10) 0.7355(7) 0.097(4) Uani 1 1 d . . . . .
C30 C 0.5319(9) 0.7111(10) 0.7875(7) 0.101(4) Uani 1 1 d . . . . .
C31 C 0.5779(8) 0.6861(10) 0.8400(6) 0.106(4) Uani 1 1 d . . . . .
C32 C 0.6849(9) 0.7067(9) 0.8527(6) 0.101(4) Uani 1 1 d . . . . .
C33 C 0.7701(9) 0.7207(9) 0.8573(5) 0.091(3) Uani 1 1 d . . . . .
C34 C 0.8676(9) 0.7377(10) 0.8579(6) 0.095(3) Uani 1 1 d . . . . .
C35 C 0.9538(10) 0.7506(11) 0.8541(7) 0.102(4) Uani 1 1 d . . . . .
C36 C 1.0500(9) 0.7544(10) 0.8382(7) 0.101(4) Uani 1 1 d . . . . .
C37 C 1.0546(8) 0.7420(9) 0.7666(7) 0.085(3) Uani 1 1 d . . . . .
C38 C 1.0548(7) 0.7177(8) 0.6910(6) 0.076(3) Uani 1 1 d . . . . .
C39 C 1.0902(7) 0.7903(7) 0.6634(5) 0.068(2) Uani 1 1 d . . . . .
C40 C 1.1204(6) 0.8474(6) 0.6394(5) 0.062(2) Uani 1 1 d . . . . .
C41 C 1.1683(5) 0.9981(6) 0.2538(5) 0.058(2) Uani 1 1 d . . . . .
C42 C 1.1785(6) 1.0940(6) 0.3123(6) 0.067(2) Uani 1 1 d . . . . .
H42A H 1.112409 1.100722 0.308825 0.101 Uiso 1 1 calc R U . . .
H42B H 1.220374 1.141472 0.299223 0.101 Uiso 1 1 calc R U . . .
H42C H 1.209186 1.101987 0.366787 0.101 Uiso 1 1 calc R U . . .
C43 C 1.2715(7) 0.9875(8) 0.2594(8) 0.085(3) Uani 1 1 d . . . . .
H43A H 1.301090 0.993274 0.313437 0.127 Uiso 1 1 calc R U . . .
H43B H 1.314267 1.036272 0.248253 0.127 Uiso 1 1 calc R U . . .
H43C H 1.265142 0.926047 0.220241 0.127 Uiso 1 1 calc R U . . .
C44 C 1.1183(7) 0.9841(7) 0.1684(6) 0.070(2) Uani 1 1 d . . . . .
H44A H 1.112807 0.922115 0.130684 0.105 Uiso 1 1 calc R U . . .
H44B H 1.158564 1.031906 0.154691 0.105 Uiso 1 1 calc R U . . .
H44C H 1.051676 0.989306 0.165203 0.105 Uiso 1 1 calc R U . . .
C45 C 0.9846(6) 0.6768(6) 0.1250(6) 0.069(2) Uani 1 1 d . . . . .
C46 C 1.0948(7) 0.6973(7) 0.1336(7) 0.080(3) Uani 1 1 d . . . . .
H46A H 1.106877 0.640031 0.103291 0.120 Uiso 1 1 calc R U . . .
H46B H 1.131134 0.720698 0.190227 0.120 Uiso 1 1 calc R U . . .
H46C H 1.117949 0.744519 0.112763 0.120 Uiso 1 1 calc R U . . .
C47 C 0.9234(8) 0.6418(8) 0.0385(6) 0.086(3) Uani 1 1 d . . . . .
H47A H 0.930846 0.582713 0.006708 0.129 Uiso 1 1 calc R U . . .
H47B H 0.946781 0.688100 0.016809 0.129 Uiso 1 1 calc R U . . .
H47C H 0.853009 0.632244 0.036276 0.129 Uiso 1 1 calc R U . . .
C48 C 0.9505(8) 0.6027(7) 0.1593(8) 0.088(3) Uani 1 1 d . . . . .
H48A H 0.882213 0.596131 0.162650 0.132 Uiso 1 1 calc R U . . .
H48B H 0.994962 0.622511 0.212787 0.132 Uiso 1 1 calc R U . . .
H48C H 0.952700 0.542592 0.123948 0.132 Uiso 1 1 calc R U . . .
C49 C 0.4977(7) 0.8357(7) 0.2561(6) 0.077(3) Uani 1 1 d . . . . .
C50 C 0.4910(11) 0.8805(10) 0.1976(10) 0.115(4) Uani 1 1 d . . . . .
H50A H 0.557348 0.904513 0.191729 0.172 Uiso 1 1 calc R U . . .
H50B H 0.465071 0.932065 0.217161 0.172 Uiso 1 1 calc R U . . .
H50C H 0.446125 0.834274 0.145549 0.172 Uiso 1 1 calc R U . . .
C51 C 0.5818(11) 0.8961(9) 0.3350(9) 0.118(5) Uani 1 1 d . . . . .
H51A H 0.590178 0.858450 0.365854 0.178 Uiso 1 1 calc R U . . .
H51B H 0.564242 0.949364 0.366455 0.178 Uiso 1 1 calc R U . . .
H51C H 0.644158 0.918743 0.322748 0.178 Uiso 1 1 calc R U . . .
C52 C 0.3995(9) 0.8170(9) 0.2796(10) 0.109(4) Uani 1 1 d . . . . .
H52A H 0.343067 0.784985 0.231132 0.164 Uiso 1 1 calc R U . . .
H52B H 0.393653 0.876343 0.312762 0.164 Uiso 1 1 calc R U . . .
H52C H 0.399372 0.777663 0.309907 0.164 Uiso 1 1 calc R U . . .
C53 C 0.3195(5) 0.5177(6) 0.0983(4) 0.0550(18) Uani 1 1 d . . . . .
C54 C 0.3618(7) 0.4444(8) 0.0593(6) 0.077(3) Uani 1 1 d . . . . .
H54A H 0.365310 0.405924 0.090061 0.115 Uiso 1 1 calc R U . . .
H54B H 0.428901 0.474048 0.057469 0.115 Uiso 1 1 calc R U . . .
H54C H 0.319122 0.404933 0.004661 0.115 Uiso 1 1 calc R U . . .
C55 C 0.3128(7) 0.5797(8) 0.0519(6) 0.076(3) Uani 1 1 d . . . . .
H55A H 0.264412 0.542487 -0.000866 0.114 Uiso 1 1 calc R U . . .
H55B H 0.378265 0.605254 0.045281 0.114 Uiso 1 1 calc R U . . .
H55C H 0.291304 0.631011 0.081659 0.114 Uiso 1 1 calc R U . . .
C56 C 0.2153(6) 0.4727(7) 0.1042(6) 0.070(2) Uani 1 1 d . . . . .
H56A H 0.169199 0.437196 0.050282 0.106 Uiso 1 1 calc R U . . .
H56B H 0.191266 0.521505 0.134696 0.106 Uiso 1 1 calc R U . . .
H56C H 0.219051 0.430602 0.131386 0.106 Uiso 1 1 calc R U . . .
C57 C 0.4735(10) 0.8297(11) 0.7551(9) 0.125(5) Uani 1 1 d . . . . .
C58 C 0.5051(13) 0.8878(14) 0.8499(10) 0.172(8) Uani 1 1 d . . . . .
H58A H 0.465418 0.852295 0.874125 0.257 Uiso 1 1 calc R U . . .
H58B H 0.493323 0.947618 0.861449 0.257 Uiso 1 1 calc R U . . .
H58C H 0.575940 0.899215 0.872171 0.257 Uiso 1 1 calc R U . . .
C59 C 0.3655(9) 0.8221(11) 0.7229(8) 0.113(4) Uani 1 1 d . . . . .
H59A H 0.346427 0.795011 0.664253 0.170 Uiso 1 1 calc R U . . .
H59B H 0.358972 0.884310 0.742312 0.170 Uiso 1 1 calc R U . . .
H59C H 0.321754 0.782024 0.741531 0.170 Uiso 1 1 calc R U . . .
C60 C 0.5384(17) 0.8863(14) 0.7177(18) 0.211(13) Uani 1 1 d . . . . .
H60A H 0.604668 0.879907 0.726577 0.317 Uiso 1 1 calc R U . . .
H60B H 0.544583 0.952232 0.742934 0.317 Uiso 1 1 calc R U . . .
H60C H 0.506701 0.862282 0.660090 0.317 Uiso 1 1 calc R U . . .
C61 C 0.5253(11) 0.6335(16) 0.8864(8) 0.150(6) Uani 1 1 d . . . . .
C62 C 0.5672(13) 0.6949(18) 0.9742(8) 0.217(11) Uani 1 1 d . . . . .
H62A H 0.575048 0.759758 0.982402 0.326 Uiso 1 1 calc R U . . .
H62B H 0.632249 0.690130 0.994151 0.326 Uiso 1 1 calc R U . . .
H62C H 0.521723 0.674903 1.003241 0.326 Uiso 1 1 calc R U . . .
C63 C 0.4144(10) 0.6139(14) 0.8587(7) 0.156(7) Uani 1 1 d . . . . .
H63A H 0.402185 0.667618 0.850645 0.233 Uiso 1 1 calc R U . . .
H63B H 0.383626 0.603034 0.899362 0.233 Uiso 1 1 calc R U . . .
H63C H 0.385344 0.558508 0.808213 0.233 Uiso 1 1 calc R U . . .
C64 C 0.5502(19) 0.540(2) 0.8622(16) 0.211(8) Uani 1 1 d . . . . .
H64A H 0.506771 0.495929 0.808900 0.316 Uiso 1 1 calc R U . . .
H64B H 0.539299 0.512666 0.901205 0.316 Uiso 1 1 calc R U . . .
H64C H 0.619931 0.552778 0.861486 0.316 Uiso 1 1 calc R U . . .
C65 C 1.1402(11) 0.7679(14) 0.9053(8) 0.125(5) Uani 1 1 d . . . . .
C66 C 1.1226(17) 0.6788(16) 0.9206(10) 0.160(7) Uani 1 1 d . . . . .
H66A H 1.058230 0.662914 0.932037 0.240 Uiso 1 1 calc R U . . .
H66B H 1.175861 0.688781 0.966559 0.240 Uiso 1 1 calc R U . . .
H66C H 1.122492 0.627519 0.873154 0.240 Uiso 1 1 calc R U . . .
C67 C 1.1464(12) 0.8476(17) 0.9796(10) 0.170(8) Uani 1 1 d . . . . .
H67A H 1.151233 0.903303 0.968250 0.255 Uiso 1 1 calc R U . . .
H67B H 1.205397 0.860323 1.022069 0.255 Uiso 1 1 calc R U . . .
H67C H 1.086511 0.831385 0.996994 0.255 Uiso 1 1 calc R U . . .
C68 C 1.2323(11) 0.7877(18) 0.8826(9) 0.160(8) Uani 1 1 d . . . . .
H68A H 1.227119 0.735566 0.833650 0.240 Uiso 1 1 calc R U . . .
H68B H 1.287997 0.795796 0.925841 0.240 Uiso 1 1 calc R U . . .
H68C H 1.243713 0.844902 0.873030 0.240 Uiso 1 1 calc R U . . .
C69 C 1.0234(8) 0.6156(8) 0.6325(7) 0.084(3) Uani 1 1 d . . . . .
C70 C 1.1187(9) 0.5955(9) 0.6200(8) 0.099(3) Uani 1 1 d . . . . .
H70A H 1.150609 0.633675 0.594072 0.149 Uiso 1 1 calc R U . . .
H70B H 1.102362 0.529303 0.585984 0.149 Uiso 1 1 calc R U . . .
H70C H 1.164336 0.610622 0.671926 0.149 Uiso 1 1 calc R U . . .
C71 C 0.9567(8) 0.6020(7) 0.5539(7) 0.083(3) Uani 1 1 d . . . . .
H71A H 0.993030 0.642489 0.531641 0.124 Uiso 1 1 calc R U . . .
H71B H 0.897360 0.618103 0.562981 0.124 Uiso 1 1 calc R U . . .
H71C H 0.936675 0.536749 0.516241 0.124 Uiso 1 1 calc R U . . .
C72 C 0.9677(12) 0.5513(10) 0.6675(10) 0.122(5) Uani 1 1 d . . . . .
H72A H 0.959415 0.486344 0.634949 0.184 Uiso 1 1 calc R U . . .
H72B H 0.902034 0.558065 0.667343 0.184 Uiso 1 1 calc R U . . .
H72C H 1.006068 0.568492 0.722600 0.184 Uiso 1 1 calc R U . . .
N1 N 1.1377(5) 0.9051(5) 0.5377(4) 0.0568(16) Uani 1 1 d D . . . .
H1 H 1.087(5) 0.852(4) 0.511(5) 0.068 Uiso 1 1 d D U . . .
N21 N 0.4045(5) 0.5644(6) 0.4406(4) 0.069(2) Uani 1 1 d D . . . .
H21 H 0.440(7) 0.623(3) 0.451(6) 0.083 Uiso 1 1 d D U . . .
C2' C -0.0255(6) 0.0640(6) 0.5013(5) 0.060(2) Uani 1 1 d . . . . .
C3' C -0.0786(6) -0.0202(6) 0.4961(6) 0.063(2) Uani 1 1 d . . . . .
H3' H -0.073449 -0.032824 0.542873 0.075 Uiso 1 1 calc R U . . .
C4' C -0.1400(7) -0.0878(6) 0.4240(6) 0.071(2) Uani 1 1 d . . . . .
H4' H -0.179947 -0.146171 0.420385 0.085 Uiso 1 1 calc R U . . .
C5' C -0.1421(7) -0.0683(6) 0.3559(6) 0.069(2) Uani 1 1 d . . . . .
H5' H -0.183128 -0.114522 0.305104 0.083 Uiso 1 1 calc R U . . .
C6' C -0.0864(5) 0.0159(5) 0.3613(5) 0.0511(17) Uani 1 1 d . . . . .
C7' C -0.0900(5) 0.0379(6) 0.2933(5) 0.0562(19) Uani 1 1 d . . . . .
C8' C -0.0979(5) 0.0493(5) 0.2331(5) 0.0508(17) Uani 1 1 d . . . . .
C9' C -0.1056(5) 0.0660(5) 0.1605(5) 0.0525(18) Uani 1 1 d . . . . .
C10' C -0.0441(5) 0.1443(6) 0.1646(5) 0.0548(18) Uani 1 1 d . . . . .
C11' C 0.0174(6) 0.2226(6) 0.1696(6) 0.064(2) Uani 1 1 d . . . . .
C12' C 0.1153(6) 0.2289(6) 0.1631(5) 0.0550(18) Uani 1 1 d . . . . .
C13' C 0.1981(5) 0.2371(5) 0.1594(5) 0.0502(17) Uani 1 1 d . . . . .
C14' C 0.2965(5) 0.2488(6) 0.1607(4) 0.0499(17) Uani 1 1 d . . . . .
C15' C 0.3833(5) 0.2628(6) 0.1666(4) 0.0512(17) Uani 1 1 d . . . . .
C16' C 0.4863(5) 0.2732(6) 0.1764(5) 0.0531(18) Uani 1 1 d . . . . .
C17' C 0.5541(5) 0.3508(7) 0.2306(5) 0.055(2) Uani 1 1 d . . . . .
C18' C 0.6196(5) 0.4278(6) 0.2867(5) 0.0530(18) Uani 1 1 d . . . . .
C19' C 0.6404(5) 0.4363(6) 0.3682(5) 0.0523(18) Uani 1 1 d . . . . .
C20' C 0.6557(5) 0.4476(5) 0.4375(5) 0.0534(18) Uani 1 1 d . . . . .
C22' C 0.6681(5) 0.4728(6) 0.5205(5) 0.0535(18) Uani 1 1 d . . . . .
C23' C 0.6591(7) 0.5567(6) 0.5700(6) 0.071(2) Uani 1 1 d . . . . .
H23' H 0.647187 0.599889 0.548503 0.085 Uiso 1 1 calc R U . . .
C24' C 0.6673(8) 0.5760(7) 0.6491(6) 0.075(2) Uani 1 1 d . . . . .
H24' H 0.662094 0.633094 0.682736 0.090 Uiso 1 1 calc R U . . .
C25' C 0.6835(7) 0.5120(6) 0.6806(5) 0.069(2) Uani 1 1 d . . . . .
H25' H 0.688480 0.524616 0.735373 0.083 Uiso 1 1 calc R U . . .
C26' C 0.6922(6) 0.4302(6) 0.6311(5) 0.0539(18) Uani 1 1 d . . . . .
C27' C 0.7016(7) 0.3596(6) 0.6580(5) 0.065(2) Uani 1 1 d . . . . .
C28' C 0.6977(8) 0.2976(7) 0.6789(6) 0.073(2) Uani 1 1 d . . . . .
C29' C 0.6872(10) 0.2216(8) 0.7047(8) 0.096(4) Uani 1 1 d . . . . .
C30' C 0.6712(10) 0.2376(8) 0.7742(8) 0.093(3) Uani 1 1 d . . . . .
C31' C 0.6508(9) 0.2514(9) 0.8428(8) 0.095(3) Uani 1 1 d . . . . .
C32' C 0.5503(9) 0.2322(8) 0.8450(6) 0.082(3) Uani 1 1 d . . . . .
C33' C 0.4659(9) 0.2191(7) 0.8487(5) 0.075(3) Uani 1 1 d . . . . .
C34' C 0.3679(8) 0.2063(7) 0.8475(5) 0.071(2) Uani 1 1 d . . . . .
C35' C 0.2810(8) 0.1945(7) 0.8423(5) 0.073(2) Uani 1 1 d . . . . .
C36' C 0.1776(8) 0.1847(8) 0.8277(5) 0.081(3) Uani 1 1 d . . . . .
C37' C 0.1427(9) 0.2198(8) 0.7768(6) 0.092(3) Uani 1 1 d . . . . .
C38' C 0.1106(11) 0.2542(9) 0.7268(7) 0.116(4) Uani 1 1 d . . . . .
C39' C 0.0708(9) 0.1908(8) 0.6446(7) 0.090(3) Uani 1 1 d . . . . .
C40' C 0.0328(8) 0.1368(8) 0.5758(7) 0.080(3) Uani 1 1 d . . . . .
C41' C -0.1806(6) -0.0075(6) 0.0833(5) 0.063(2) Uani 1 1 d . . . . .
C42' C -0.2857(7) -0.0311(8) 0.0991(7) 0.090(3) Uani 1 1 d . . . . .
H42D H -0.283412 -0.056466 0.140187 0.136 Uiso 1 1 calc R U . . .
H42E H -0.335645 -0.077238 0.049414 0.136 Uiso 1 1 calc R U . . .
H42F H -0.303427 0.025861 0.117454 0.136 Uiso 1 1 calc R U . . .
C43' C -0.1546(8) -0.0958(7) 0.0596(6) 0.083(3) Uani 1 1 d . . . . .
H43D H -0.093573 -0.085746 0.042595 0.124 Uiso 1 1 calc R U . . .
H43E H -0.209219 -0.146063 0.015372 0.124 Uiso 1 1 calc R U . . .
H43F H -0.143925 -0.113044 0.105487 0.124 Uiso 1 1 calc R U . . .
C44' C -0.1869(10) 0.0276(11) 0.0172(8) 0.125(6) Uani 1 1 d . . . . .
H44D H -0.195044 0.089163 0.036785 0.188 Uiso 1 1 calc R U . . .
H44E H -0.244020 -0.016045 -0.028588 0.188 Uiso 1 1 calc R U . . .
H44F H -0.125570 0.032554 0.000482 0.188 Uiso 1 1 calc R U . . .
C45' C -0.0144(8) 0.3085(8) 0.1785(10) 0.104(4) Uani 1 1 d . . . . .
C46' C -0.0191(9) 0.3238(10) 0.1006(11) 0.124(5) Uani 1 1 d . . . . .
H46D H -0.047097 0.373663 0.102695 0.185 Uiso 1 1 calc R U . . .
H46E H -0.061384 0.265975 0.054979 0.185 Uiso 1 1 calc R U . . .
H46F H 0.048180 0.341373 0.094479 0.185 Uiso 1 1 calc R U . . .
C47' C 0.0624(13) 0.3879(9) 0.2517(14) 0.168(9) Uani 1 1 d . . . . .
H47D H 0.042753 0.443894 0.263740 0.252 Uiso 1 1 calc R U . . .
H47E H 0.127558 0.400686 0.241193 0.252 Uiso 1 1 calc R U . . .
H47F H 0.066440 0.370276 0.297575 0.252 Uiso 1 1 calc R U . . .
C48' C -0.1154(10) 0.2933(9) 0.1963(14) 0.157(8) Uani 1 1 d . . . . .
H48D H -0.105781 0.306388 0.253282 0.236 Uiso 1 1 calc R U . . .
H48E H -0.158107 0.228442 0.164191 0.236 Uiso 1 1 calc R U . . .
H48F H -0.146993 0.335260 0.182810 0.236 Uiso 1 1 calc R U . . .
C49' C 0.5116(6) 0.1898(7) 0.1227(5) 0.064(2) Uani 1 1 d . . . . .
C50' C 0.4620(8) 0.1679(8) 0.0343(6) 0.082(3) Uani 1 1 d . . . . .
H50D H 0.390966 0.159910 0.026561 0.124 Uiso 1 1 calc R U . . .
H50E H 0.469799 0.110435 -0.000639 0.124 Uiso 1 1 calc R U . . .
H50F H 0.493859 0.219629 0.020887 0.124 Uiso 1 1 calc R U . . .
C51' C 0.4700(8) 0.1052(7) 0.1431(7) 0.079(3) Uani 1 1 d . . . . .
H51D H 0.503997 0.119355 0.198611 0.118 Uiso 1 1 calc R U . . .
H51E H 0.481287 0.050487 0.107046 0.118 Uiso 1 1 calc R U . . .
H51F H 0.398384 0.092279 0.136589 0.118 Uiso 1 1 calc R U . . .
C52' C 0.6234(6) 0.2153(8) 0.1364(7) 0.079(3) Uani 1 1 d . . . . .
H52D H 0.646465 0.262676 0.115739 0.119 Uiso 1 1 calc R U . . .
H52E H 0.639642 0.159648 0.108520 0.119 Uiso 1 1 calc R U . . .
H52F H 0.656395 0.240206 0.193917 0.119 Uiso 1 1 calc R U . . .
C53' C 0.6776(6) 0.5120(6) 0.2722(5) 0.057(2) Uani 1 1 d . . . . .
C54' C 0.7889(6) 0.5215(7) 0.2945(6) 0.071(2) Uani 1 1 d . . . . .
H54D H 0.811052 0.531529 0.350779 0.106 Uiso 1 1 calc R U . . .
H54E H 0.828100 0.574676 0.286202 0.106 Uiso 1 1 calc R U . . .
H54F H 0.798193 0.464324 0.260534 0.106 Uiso 1 1 calc R U . . .
C55' C 0.6617(7) 0.6008(6) 0.3264(5) 0.066(2) Uani 1 1 d . . . . .
H55D H 0.590546 0.593343 0.313286 0.100 Uiso 1 1 calc R U . . .
H55E H 0.698798 0.654588 0.317796 0.100 Uiso 1 1 calc R U . . .
H55F H 0.685509 0.611038 0.382620 0.100 Uiso 1 1 calc R U . . .
C56' C 0.6398(7) 0.4957(8) 0.1850(6) 0.077(3) Uani 1 1 d . . . . .
H56D H 0.651265 0.440109 0.150595 0.116 Uiso 1 1 calc R U . . .
H56E H 0.675382 0.550017 0.176310 0.116 Uiso 1 1 calc R U . . .
H56F H 0.568259 0.486592 0.171815 0.116 Uiso 1 1 calc R U . . .
C57' C 0.6954(19) 0.1286(11) 0.6497(15) 0.157(6) Uani 1 1 d . . . . .
C58' C 0.682(3) 0.0631(15) 0.6880(19) 0.250(11) Uani 1 1 d . . . . .
H58D H 0.722795 0.094393 0.743833 0.375 Uiso 1 1 calc R U . . .
H58E H 0.701400 0.010006 0.659615 0.375 Uiso 1 1 calc R U . . .
H58F H 0.611376 0.040974 0.686458 0.375 Uiso 1 1 calc R U . . .
C59' C 0.7914(18) 0.1423(13) 0.6307(14) 0.173(7) Uani 1 1 d . . . . .
H59D H 0.798374 0.184441 0.602954 0.259 Uiso 1 1 calc R U . . .
H59E H 0.794039 0.082028 0.596117 0.259 Uiso 1 1 calc R U . . .
H59F H 0.845813 0.169529 0.680339 0.259 Uiso 1 1 calc R U . . .
C60' C 0.607(2) 0.0874(15) 0.5794(19) 0.218(9) Uani 1 1 d . . . . .
H60D H 0.546698 0.067954 0.595814 0.326 Uiso 1 1 calc R U . . .
H60E H 0.612805 0.033109 0.538477 0.326 Uiso 1 1 calc R U . . .
H60F H 0.601712 0.133940 0.557487 0.326 Uiso 1 1 calc R U . . .
C61' C 0.7308(10) 0.2852(15) 0.9198(11) 0.136(7) Uani 1 1 d . . . . .
C62' C 0.7203(15) 0.2017(16) 0.9462(13) 0.167(8) Uani 1 1 d . . . . .
H62D H 0.651373 0.176538 0.946794 0.251 Uiso 1 1 calc R U . . .
H62E H 0.765141 0.223560 0.999987 0.251 Uiso 1 1 calc R U . . .
H62F H 0.737703 0.152679 0.908454 0.251 Uiso 1 1 calc R U . . .
C63' C 0.7190(12) 0.3692(18) 0.9810(11) 0.180(10) Uani 1 1 d . . . . .
H63D H 0.722634 0.417919 0.960358 0.270 Uiso 1 1 calc R U . . .
H63E H 0.772453 0.393004 1.030807 0.270 Uiso 1 1 calc R U . . .
H63F H 0.654359 0.351115 0.991490 0.270 Uiso 1 1 calc R U . . .
C64' C 0.8368(11) 0.3178(19) 0.9094(13) 0.193(11) Uani 1 1 d . . . . .
H64D H 0.840398 0.273195 0.859326 0.289 Uiso 1 1 calc R U . . .
H64E H 0.886493 0.321083 0.954542 0.289 Uiso 1 1 calc R U . . .
H64F H 0.850248 0.379538 0.907834 0.289 Uiso 1 1 calc R U . . .
C65' C 0.1125(8) 0.1353(8) 0.8676(6) 0.081(3) Uani 1 1 d . . . . .
C66' C 0.1183(10) 0.0370(8) 0.8430(8) 0.096(3) Uani 1 1 d . . . . .
H66D H 0.094718 0.004428 0.784558 0.144 Uiso 1 1 calc R U . . .
H66E H 0.076369 0.002901 0.866982 0.144 Uiso 1 1 calc R U . . .
H66F H 0.187430 0.040482 0.861700 0.144 Uiso 1 1 calc R U . . .
C67' C 0.0044(8) 0.1313(10) 0.8429(7) 0.098(3) Uani 1 1 d . . . . .
H67D H 0.000134 0.193974 0.866848 0.148 Uiso 1 1 calc R U . . .
H67E H -0.037082 0.089654 0.861625 0.148 Uiso 1 1 calc R U . . .
H67F H -0.019340 0.107532 0.784459 0.148 Uiso 1 1 calc R U . . .
C68' C 0.1561(9) 0.1906(9) 0.9591(6) 0.094(3) Uani 1 1 d . . . . .
H68D H 0.224234 0.190287 0.975495 0.141 Uiso 1 1 calc R U . . .
H68E H 0.114871 0.161441 0.986450 0.141 Uiso 1 1 calc R U . . .
H68F H 0.156904 0.255048 0.973331 0.141 Uiso 1 1 calc R U . . .
C69' C 0.1114(17) 0.3556(11) 0.7494(9) 0.161(6) Uani 1 1 d . . . . .
C70' C 0.167(2) 0.3945(14) 0.7009(12) 0.217(9) Uani 1 1 d . . . . .
H70D H 0.130462 0.359831 0.644034 0.326 Uiso 1 1 calc R U . . .
H70E H 0.172775 0.460402 0.716827 0.326 Uiso 1 1 calc R U . . .
H70F H 0.233265 0.388693 0.710081 0.326 Uiso 1 1 calc R U . . .
C71' C 0.1711(18) 0.4119(12) 0.8355(10) 0.181(8) Uani 1 1 d . . . . .
H71D H 0.137401 0.388777 0.869962 0.272 Uiso 1 1 calc R U . . .
H71E H 0.237590 0.405917 0.843022 0.272 Uiso 1 1 calc R U . . .
H71F H 0.177101 0.477626 0.849769 0.272 Uiso 1 1 calc R U . . .
C72' C -0.0001(17) 0.3507(11) 0.7285(11) 0.174(7) Uani 1 1 d . . . . .
H72D H -0.027976 0.324633 0.670266 0.261 Uiso 1 1 calc R U . . .
H72E H -0.004150 0.413616 0.751832 0.261 Uiso 1 1 calc R U . . .
H72F H -0.038137 0.310870 0.750484 0.261 Uiso 1 1 calc R U . . .
N1' N -0.0275(4) 0.0801(4) 0.4332(4) 0.0509(15) Uani 1 1 d D . . . .
H1' H 0.008(5) 0.133(3) 0.435(5) 0.061 Uiso 1 1 d D U . . .
N21' N 0.6853(5) 0.4138(4) 0.5524(4) 0.0535(15) Uani 1 1 d D . . . .
H21' H 0.682(7) 0.362(4) 0.516(4) 0.064 Uiso 1 1 d D U . . .
C73 C 0.8219(11) 0.8460(14) 0.6664(10) 0.138(6) Uani 1 1 d . . . . .
F1 F 0.7831(12) 0.8887(14) 0.7191(7) 0.253(9) Uani 1 1 d . . . . .
F2 F 0.9199(9) 0.9052(9) 0.6847(11) 0.261(9) Uani 1 1 d . . . . .
F3 F 0.8405(6) 0.7726(9) 0.6838(5) 0.144(3) Uani 1 1 d . . . . .
O1 O 0.7536(8) 0.8908(6) 0.5590(8) 0.134(4) Uani 1 1 d . . . . .
O2 O 0.6666(5) 0.7478(6) 0.5612(6) 0.112(3) Uani 1 1 d . . . . .
O3 O 0.8210(7) 0.7653(7) 0.5271(6) 0.116(3) Uani 1 1 d . . . . .
S1 S 0.7617(2) 0.80909(17) 0.56824(18) 0.0798(7) Uani 1 1 d . . . . .
C74 C 0.2031(10) 0.6695(10) 0.3535(9) 0.066(3) Uani 0.7 1 d . . P A 1
F4 F 0.1751(8) 0.6040(6) 0.2804(5) 0.082(2) Uani 0.7 1 d . . P A 1
F5 F 0.1886(9) 0.7470(7) 0.3458(8) 0.079(3) Uani 0.7 1 d . . P A 1
F6 F 0.3038(6) 0.6933(6) 0.3760(6) 0.083(2) Uani 0.7 1 d . . P A 1
O4 O 0.1788(6) 0.5628(6) 0.4283(6) 0.060(2) Uani 0.7 1 d D . P A 1
O5 O 0.1894(7) 0.7242(7) 0.4968(6) 0.066(2) Uani 0.7 1 d D . P A 1
O6 O 0.0415(5) 0.6169(5) 0.3850(5) 0.062(2) Uani 0.7 1 d D . P A 1
S2 S 0.1480(2) 0.6412(2) 0.4238(2) 0.0570(7) Uani 0.7 1 d D . P A 1
C74B C 0.179(2) 0.674(2) 0.3469(16) 0.157(11) Uani 0.3 1 d D U P B 2
F4B F 0.253(3) 0.657(3) 0.316(3) 0.185(13) Uani 0.3 1 d D U P B 2
F5B F 0.094(2) 0.603(2) 0.3078(19) 0.166(10) Uani 0.3 1 d D U P B 2
F6B F 0.169(4) 0.751(3) 0.340(3) 0.171(15) Uani 0.3 1 d D U P B 2
O4B O 0.236(3) 0.607(2) 0.446(2) 0.139(11) Uani 0.3 1 d D U P B 2
O5B O 0.3056(19) 0.771(2) 0.483(2) 0.160(11) Uani 0.3 1 d D U P B 2
O6B O 0.130(2) 0.709(3) 0.478(2) 0.145(12) Uani 0.3 1 d D U P B 2
S2B S 0.2142(10) 0.6908(12) 0.4521(10) 0.127(4) Uani 0.3 1 d D U P B 2
C75 C 0.7193(11) 0.1862(10) 0.3514(11) 0.077(4) Uani 0.7 1 d . . P C 1
F7 F 0.6767(13) 0.1064(9) 0.3515(11) 0.174(6) Uani 0.7 1 d . . P C 1
F8 F 0.7558(9) 0.1639(8) 0.2898(6) 0.104(3) Uani 0.7 1 d . . P C 1
F9 F 0.6531(8) 0.2221(8) 0.3343(6) 0.113(3) Uani 0.7 1 d . . P C 1
O7 O 0.7563(15) 0.2789(13) 0.4983(9) 0.118(6) Uani 0.7 1 d . . P C 1
O8 O 0.8537(9) 0.3449(7) 0.4271(10) 0.110(4) Uani 0.7 1 d . . P C 1
O9 O 0.8816(10) 0.2133(10) 0.4517(9) 0.118(4) Uani 0.7 1 d . . P C 1
S3 S 0.8158(3) 0.2632(3) 0.4430(3) 0.0744(13) Uani 0.7 1 d . . P C 1
C75B C 0.787(2) 0.223(2) 0.3535(19) 0.163(11) Uani 0.3 1 d D U P D 2
F7B F 0.725(4) 0.136(3) 0.313(3) 0.210(16) Uani 0.3 1 d D U P D 2
F8B F 0.877(3) 0.233(3) 0.342(2) 0.177(11) Uani 0.3 1 d D U P D 2
F9B F 0.751(3) 0.286(3) 0.3402(19) 0.177(12) Uani 0.3 1 d D U P D 2
O7B O 0.697(3) 0.243(3) 0.464(3) 0.154(15) Uani 0.3 1 d D U P D 2
O8B O 0.873(3) 0.333(2) 0.498(2) 0.157(12) Uani 0.3 1 d D U P D 2
O9B O 0.819(3) 0.159(3) 0.461(2) 0.153(12) Uani 0.3 1 d D U P D 2
S3B S 0.797(2) 0.240(2) 0.4572(17) 0.174(11) Uani 0.3 1 d D U P D 2
C76 C 0.4487(10) 0.2178(10) 0.4730(10) 0.087(4) Uani 0.5 1 d D U P E 1
F10 F 0.5456(8) 0.2312(9) 0.4889(9) 0.105(4) Uani 0.5 1 d D U P E 1
F11 F 0.4283(10) 0.2424(10) 0.4133(8) 0.108(4) Uani 0.5 1 d D U P E 1
F12 F 0.4044(9) 0.1270(8) 0.4454(8) 0.103(4) Uani 0.5 1 d D U P E 1
O10 O 0.4380(10) 0.2355(10) 0.6129(10) 0.086(3) Uani 0.5 1 d D U P E 1
O11 O 0.4699(11) 0.3769(10) 0.5855(12) 0.086(3) Uani 0.5 1 d D U P E 1
O12 O 0.3050(11) 0.2545(14) 0.5273(15) 0.086(3) Uani 0.5 1 d D U P E 1
S4 S 0.4100(5) 0.2813(5) 0.5612(5) 0.0607(15) Uani 0.5 1 d D U P E 1
C76B C 0.4177(13) 0.3429(15) 0.6743(13) 0.141(7) Uani 0.5 1 d D U P F 2
F10B F 0.5096(12) 0.3621(15) 0.7174(11) 0.149(6) Uani 0.5 1 d D U P F 2
F11B F 0.3499(14) 0.2965(15) 0.6979(13) 0.156(6) Uani 0.5 1 d D U P F 2
F12B F 0.4051(15) 0.4238(14) 0.6846(13) 0.162(6) Uani 0.5 1 d D U P F 2
O10B O 0.412(2) 0.1951(17) 0.564(2) 0.200(11) Uani 0.5 1 d D U P F 2
O11B O 0.4646(16) 0.3439(17) 0.5510(13) 0.141(9) Uani 0.5 1 d D U P F 2
O12B O 0.2885(14) 0.271(2) 0.5397(18) 0.162(10) Uani 0.5 1 d D U P F 2
S4B S 0.3898(12) 0.2780(14) 0.5661(12) 0.176(7) Uani 0.5 1 d D U P F 2
O1W O 0.9717(4) 0.7628(4) 0.4448(4) 0.0658(14) Uani 1 1 d . . . . .
O2W O 0.4917(6) 0.7390(6) 0.4690(5) 0.101(2) Uani 1 1 d . . . . .
O3W O 0.1036(5) 0.2386(5) 0.4523(4) 0.0813(18) Uani 1 1 d . . . . .
O4W O 0.0673(7) 0.3950(7) 0.4489(8) 0.138(4) Uani 1 1 d . . . . .
O5W O 0.3852(10) 0.8573(10) 0.5308(10) 0.135(5) Uani 0.7 1 d . . P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.373(14) . ?
C2 C40 1.436(12) . ?
C2 N1 1.344(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(13) . ?
C6 C7 1.412(13) . ?
C6 N1 1.340(10) . ?
C7 C8 1.212(12) . ?
C8 C9 1.416(13) . ?
C9 C10 1.316(12) . ?
C9 C41 1.551(10) . ?
C10 C11 1.327(12) . ?
C11 C12 1.429(11) . ?
C11 C45 1.530(12) . ?
C12 C13 1.212(11) . ?
C13 C14 1.360(11) . ?
C14 C15 1.200(11) . ?
C15 C16 1.435(11) . ?
C16 C17 1.326(12) . ?
C16 C49 1.521(13) . ?
C17 C18 1.298(12) . ?
C18 C19 1.431(11) . ?
C18 C53 1.552(11) . ?
C19 C20 1.195(11) . ?
C20 C22 1.442(12) . ?
C22 C23 1.368(15) . ?
C22 N21 1.348(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(16) . ?
C26 C27 1.434(16) . ?
C26 N21 1.383(11) . ?
C27 C28 1.196(14) . ?
C28 C29 1.457(17) . ?
C29 C30 1.33(2) . ?
C29 C57 1.46(2) . ?
C30 C31 1.31(2) . ?
C31 C32 1.456(17) . ?
C31 C61 1.562(18) . ?
C32 C33 1.177(16) . ?
C33 C34 1.364(17) . ?
C34 C35 1.227(16) . ?
C35 C36 1.460(17) . ?
C36 C37 1.287(14) . ?
C36 C65 1.551(18) . ?
C37 C38 1.319(14) . ?
C38 C39 1.448(13) . ?
C38 C69 1.531(16) . ?
C39 C40 1.178(12) . ?
C41 C42 1.511(13) . ?
C41 C43 1.532(11) . ?
C41 C44 1.536(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(12) . ?
C45 C47 1.522(14) . ?
C45 C48 1.552(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.497(16) . ?
C49 C51 1.547(17) . ?
C49 C52 1.543(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.492(13) . ?
C53 C55 1.536(12) . ?
C53 C56 1.541(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.60(2) . ?
C57 C59 1.53(2) . ?
C57 C60 1.56(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.50(2) . ?
C61 C63 1.51(2) . ?
C61 C64 1.57(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.53(2) . ?
C65 C67 1.50(2) . ?
C65 C68 1.455(19) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.528(16) . ?
C69 C71 1.513(16) . ?
C69 C72 1.540(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N1 H1 0.89(3) . ?
N21 H21 0.89(3) . ?
C2' C3' 1.347(11) . ?
C2' C40' 1.414(15) . ?
C2' N1' 1.368(10) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.372(13) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.397(13) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.358(11) . ?
C6' C7' 1.418(12) . ?
C6' N1' 1.343(10) . ?
C7' C8' 1.181(11) . ?
C8' C9' 1.451(11) . ?
C9' C10' 1.322(11) . ?
C9' C41' 1.515(12) . ?
C10' C11' 1.317(11) . ?
C11' C12' 1.421(10) . ?
C11' C45' 1.533(13) . ?
C12' C13' 1.187(10) . ?
C13' C14' 1.380(10) . ?
C14' C15' 1.196(10) . ?
C15' C16' 1.427(10) . ?
C16' C17' 1.316(12) . ?
C16' C49' 1.546(12) . ?
C17' C18' 1.312(12) . ?
C18' C19' 1.439(11) . ?
C18' C53' 1.544(11) . ?
C19' C20' 1.204(11) . ?
C20' C22' 1.416(12) . ?
C22' C23' 1.406(13) . ?
C22' N21' 1.331(10) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.366(13) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.396(13) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.377(12) . ?
C26' C27' 1.418(11) . ?
C26' N21' 1.369(10) . ?
C27' C28' 1.183(11) . ?
C28' C29' 1.447(13) . ?
C29' C30' 1.298(15) . ?
C29' C57' 1.547(18) . ?
C30' C31' 1.309(15) . ?
C31' C32' 1.418(17) . ?
C31' C61' 1.50(2) . ?
C32' C33' 1.202(15) . ?
C33' C34' 1.373(16) . ?
C34' C35' 1.203(14) . ?
C35' C36' 1.430(16) . ?
C36' C37' 1.344(15) . ?
C36' C65' 1.528(15) . ?
C37' C38' 1.309(15) . ?
C38' C39' 1.429(18) . ?
C38' C69' 1.54(2) . ?
C39' C40' 1.204(15) . ?
C41' C42' 1.573(12) . ?
C41' C43' 1.505(14) . ?
C41' C44' 1.514(13) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' C46' 1.54(2) . ?
C45' C47' 1.52(2) . ?
C45' C48' 1.528(15) . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' C50' 1.549(13) . ?
C49' C51' 1.547(14) . ?
C49' C52' 1.516(12) . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' C54' 1.544(11) . ?
C53' C55' 1.543(13) . ?
C53' C56' 1.521(12) . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' C58' 1.45(2) . ?
C57' C59' 1.47(3) . ?
C57' C60' 1.48(4) . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' C62' 1.57(2) . ?
C61' C63' 1.51(3) . ?
C61' C64' 1.558(18) . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65' C66' 1.524(16) . ?
C65' C67' 1.528(15) . ?
C65' C68' 1.545(14) . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C69' C70' 1.49(3) . ?
C69' C71' 1.50(2) . ?
C69' C72' 1.57(3) . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
N1' H1' 0.87(3) . ?
N21' H21' 0.86(3) . ?
C73 F1 1.290(15) . ?
C73 F2 1.41(2) . ?
C73 F3 1.40(2) . ?
C73 S1 1.696(19) . ?
O1 S1 1.418(8) . ?
O2 S1 1.435(8) . ?
O3 S1 1.404(7) . ?
C74 F4 1.318(17) . ?
C74 F5 1.368(14) . ?
C74 F6 1.357(16) . ?
C74 S2 1.764(13) . ?
O4 S2 1.467(8) . ?
O5 S2 1.439(10) . ?
O6 S2 1.471(8) . ?
C74B F4B 1.34(2) . ?
C74B F5B 1.34(2) . ?
C74B F6B 1.33(2) . ?
C74B S2B 1.83(3) . ?
O4B S2B 1.442(19) . ?
O5B S2B 1.463(19) . ?
O6B S2B 1.438(19) . ?
C75 F7 1.284(18) . ?
C75 F8 1.314(19) . ?
C75 F9 1.284(17) . ?
C75 S3 1.805(18) . ?
O7 S3 1.444(13) . ?
O8 S3 1.446(12) . ?
O9 S3 1.412(11) . ?
C75B F7B 1.32(2) . ?
C75B F8B 1.33(2) . ?
C75B F9B 1.323(19) . ?
C75B S3B 1.82(3) . ?
O7B S3B 1.47(2) . ?
O8B S3B 1.46(2) . ?
O9B S3B 1.453(19) . ?
C76 F10 1.325(14) . ?
C76 F11 1.308(15) . ?
C76 F12 1.317(15) . ?
C76 S4 1.868(18) . ?
O10 S4 1.458(13) . ?
O11 S4 1.437(13) . ?
O12 S4 1.429(14) . ?
C76B F10B 1.324(17) . ?
C76B F11B 1.310(17) . ?
C76B F12B 1.319(17) . ?
C76B S4B 1.83(2) . ?
O10B S4B 1.442(18) . ?
O11B S4B 1.454(16) . ?
O12B S4B 1.421(17) . ?

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
C3 C2 C40 122.2(8) . . ?
N1 C2 C3 119.1(8) . . ?
N1 C2 C40 118.7(8) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(10) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C7 121.1(8) . . ?
N1 C6 C5 120.0(8) . . ?
N1 C6 C7 118.9(8) . . ?
C8 C7 C6 172.7(8) . . ?
C7 C8 C9 178.7(9) . . ?
C8 C9 C41 118.1(7) . . ?
C10 C9 C8 117.5(7) . . ?
C10 C9 C41 124.4(8) . . ?
C9 C10 C11 174.3(8) . . ?
C10 C11 C12 118.1(7) . . ?
C10 C11 C45 124.8(7) . . ?
C12 C11 C45 117.1(7) . . ?
C13 C12 C11 174.3(9) . . ?
C12 C13 C14 174.0(9) . . ?
C15 C14 C13 173.8(9) . . ?
C14 C15 C16 178.9(9) . . ?
C15 C16 C49 119.1(7) . . ?
C17 C16 C15 117.1(8) . . ?
C17 C16 C49 123.7(7) . . ?
C18 C17 C16 179.2(9) . . ?
C17 C18 C19 118.6(7) . . ?
C17 C18 C53 122.1(7) . . ?
C19 C18 C53 119.3(7) . . ?
C20 C19 C18 173.7(9) . . ?
C19 C20 C22 176.9(10) . . ?
C23 C22 C20 122.8(9) . . ?
N21 C22 C20 116.9(9) . . ?
N21 C22 C23 119.8(8) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(10) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(12) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(9) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 122.5(9) . . ?
C25 C26 N21 120.2(9) . . ?
N21 C26 C27 117.2(10) . . ?
C28 C27 C26 168.3(12) . . ?
C27 C28 C29 176.6(14) . . ?
C28 C29 C57 119.5(13) . . ?
C30 C29 C28 114.7(13) . . ?
C30 C29 C57 125.7(12) . . ?
C31 C30 C29 177.4(12) . . ?
C30 C31 C32 116.6(10) . . ?
C30 C31 C61 124.6(12) . . ?
C32 C31 C61 118.7(13) . . ?
C33 C32 C31 175.4(10) . . ?
C32 C33 C34 176.1(11) . . ?
C35 C34 C33 176.7(12) . . ?
C34 C35 C36 171.5(14) . . ?
C35 C36 C65 119.8(9) . . ?
C37 C36 C35 117.5(10) . . ?
C37 C36 C65 122.6(10) . . ?
C36 C37 C38 172.6(13) . . ?
C37 C38 C39 118.8(10) . . ?
C37 C38 C69 122.3(9) . . ?
C39 C38 C69 118.9(8) . . ?
C40 C39 C38 177.8(10) . . ?
C39 C40 C2 174.1(10) . . ?
C42 C41 C9 110.5(6) . . ?
C42 C41 C43 109.5(7) . . ?
C42 C41 C44 109.9(7) . . ?
C43 C41 C9 106.8(6) . . ?
C43 C41 C44 110.3(7) . . ?
C44 C41 C9 109.8(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C11 C45 C48 106.7(7) . . ?
C46 C45 C11 110.2(7) . . ?
C46 C45 C47 112.5(8) . . ?
C46 C45 C48 108.3(8) . . ?
C47 C45 C11 109.0(8) . . ?
C47 C45 C48 110.0(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C16 C49 C51 106.9(8) . . ?
C16 C49 C52 109.7(8) . . ?
C50 C49 C16 110.0(9) . . ?
C50 C49 C51 113.9(11) . . ?
C50 C49 C52 109.8(9) . . ?
C52 C49 C51 106.4(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C18 107.7(6) . . ?
C54 C53 C55 111.2(7) . . ?
C54 C53 C56 110.4(7) . . ?
C55 C53 C18 108.8(7) . . ?
C55 C53 C56 109.5(7) . . ?
C56 C53 C18 109.2(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 C57 C58 111.1(15) . . ?
C29 C57 C59 113.6(11) . . ?
C29 C57 C60 108.7(12) . . ?
C59 C57 C58 107.0(12) . . ?
C59 C57 C60 107.4(17) . . ?
C60 C57 C58 108.9(15) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 C61 C64 104.7(15) . . ?
C62 C61 C31 107.6(12) . . ?
C62 C61 C63 111.3(16) . . ?
C62 C61 C64 113(2) . . ?
C63 C61 C31 108.8(14) . . ?
C63 C61 C64 110.8(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C36 108.9(15) . . ?
C67 C65 C36 107.8(13) . . ?
C67 C65 C66 109.5(13) . . ?
C68 C65 C36 111.1(9) . . ?
C68 C65 C66 109.5(15) . . ?
C68 C65 C67 110.1(16) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C38 C69 C72 110.2(10) . . ?
C70 C69 C38 106.8(9) . . ?
C70 C69 C72 110.6(10) . . ?
C71 C69 C38 109.2(8) . . ?
C71 C69 C70 110.0(9) . . ?
C71 C69 C72 110.0(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2 N1 H1 110(6) . . ?
C6 N1 C2 122.7(7) . . ?
C6 N1 H1 127(6) . . ?
C22 N21 C26 120.9(9) . . ?
C22 N21 H21 122(7) . . ?
C26 N21 H21 117(7) . . ?
C3' C2' C40' 121.6(8) . . ?
C3' C2' N1' 119.7(8) . . ?
N1' C2' C40' 118.7(7) . . ?
C2' C3' H3' 119.7 . . ?
C2' C3' C4' 120.6(8) . . ?
C4' C3' H3' 119.7 . . ?
C3' C4' H4' 120.9 . . ?
C3' C4' C5' 118.2(8) . . ?
C5' C4' H4' 120.9 . . ?
C4' C5' H5' 119.6 . . ?
C6' C5' C4' 120.8(9) . . ?
C6' C5' H5' 119.6 . . ?
C5' C6' C7' 121.6(8) . . ?
N1' C6' C5' 119.0(7) . . ?
N1' C6' C7' 119.4(7) . . ?
C8' C7' C6' 174.9(9) . . ?
C7' C8' C9' 178.4(9) . . ?
C8' C9' C41' 119.1(6) . . ?
C10' C9' C8' 117.8(7) . . ?
C10' C9' C41' 123.0(7) . . ?
C11' C10' C9' 179.4(8) . . ?
C10' C11' C12' 120.5(7) . . ?
C10' C11' C45' 122.0(7) . . ?
C12' C11' C45' 117.4(7) . . ?
C13' C12' C11' 177.9(10) . . ?
C12' C13' C14' 176.0(8) . . ?
C15' C14' C13' 176.0(9) . . ?
C14' C15' C16' 175.0(8) . . ?
C15' C16' C49' 116.9(7) . . ?
C17' C16' C15' 119.4(7) . . ?
C17' C16' C49' 123.6(7) . . ?
C18' C17' C16' 177.8(7) . . ?
C17' C18' C19' 118.8(7) . . ?
C17' C18' C53' 124.8(7) . . ?
C19' C18' C53' 116.4(7) . . ?
C20' C19' C18' 176.3(9) . . ?
C19' C20' C22' 171.1(8) . . ?
C23' C22' C20' 122.1(7) . . ?
N21' C22' C20' 119.2(7) . . ?
N21' C22' C23' 118.7(7) . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' C22' 120.0(8) . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C23' C24' C25' 120.0(9) . . ?
C25' C24' H24' 120.0 . . ?
C24' C25' H25' 120.5 . . ?
C26' C25' C24' 119.1(8) . . ?
C26' C25' H25' 120.5 . . ?
C25' C26' C27' 121.7(7) . . ?
N21' C26' C25' 119.4(7) . . ?
N21' C26' C27' 118.8(7) . . ?
C28' C27' C26' 172.2(10) . . ?
C27' C28' C29' 176.8(11) . . ?
C28' C29' C57' 119.6(10) . . ?
C30' C29' C28' 115.9(9) . . ?
C30' C29' C57' 124.5(10) . . ?
C29' C30' C31' 177.5(16) . . ?
C30' C31' C32' 119.6(12) . . ?
C30' C31' C61' 122.1(12) . . ?
C32' C31' C61' 118.3(10) . . ?
C33' C32' C31' 177.8(13) . . ?
C32' C33' C34' 175.0(10) . . ?
C35' C34' C33' 176.5(9) . . ?
C34' C35' C36' 172.3(10) . . ?
C35' C36' C65' 120.5(9) . . ?
C37' C36' C35' 116.1(10) . . ?
C37' C36' C65' 123.4(10) . . ?
C38' C37' C36' 178.7(14) . . ?
C37' C38' C39' 116.0(12) . . ?
C37' C38' C69' 125.7(11) . . ?
C39' C38' C69' 118.3(10) . . ?
C40' C39' C38' 176.9(14) . . ?
C39' C40' C2' 168.4(11) . . ?
C9' C41' C42' 108.2(7) . . ?
C43' C41' C9' 110.0(7) . . ?
C43' C41' C42' 107.3(8) . . ?
C43' C41' C44' 111.4(10) . . ?
C44' C41' C9' 111.2(8) . . ?
C44' C41' C42' 108.6(9) . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41' C43' H43D 109.5 . . ?
C41' C43' H43E 109.5 . . ?
C41' C43' H43F 109.5 . . ?
H43D C43' H43E 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C41' C44' H44D 109.5 . . ?
C41' C44' H44E 109.5 . . ?
C41' C44' H44F 109.5 . . ?
H44D C44' H44E 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C11' C45' C46' 108.4(11) . . ?
C47' C45' C11' 105.4(11) . . ?
C47' C45' C46' 114.1(12) . . ?
C47' C45' C48' 107.8(14) . . ?
C48' C45' C11' 109.5(9) . . ?
C48' C45' C46' 111.4(12) . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45' C47' H47D 109.5 . . ?
C45' C47' H47E 109.5 . . ?
C45' C47' H47F 109.5 . . ?
H47D C47' H47E 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45' C48' H48D 109.5 . . ?
C45' C48' H48E 109.5 . . ?
C45' C48' H48F 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C16' C49' C50' 108.0(7) . . ?
C16' C49' C51' 108.4(7) . . ?
C51' C49' C50' 110.6(8) . . ?
C52' C49' C16' 109.9(8) . . ?
C52' C49' C50' 108.8(7) . . ?
C52' C49' C51' 111.1(7) . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C49' C51' H51D 109.5 . . ?
C49' C51' H51E 109.5 . . ?
C49' C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C49' C52' H52D 109.5 . . ?
C49' C52' H52E 109.5 . . ?
C49' C52' H52F 109.5 . . ?
H52D C52' H52E 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C18' C53' C54' 107.3(6) . . ?
C55' C53' C18' 109.2(6) . . ?
C55' C53' C54' 110.0(7) . . ?
C56' C53' C18' 109.7(7) . . ?
C56' C53' C54' 111.3(7) . . ?
C56' C53' C55' 109.5(7) . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C53' C55' H55D 109.5 . . ?
C53' C55' H55E 109.5 . . ?
C53' C55' H55F 109.5 . . ?
H55D C55' H55E 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C53' C56' H56D 109.5 . . ?
C53' C56' H56E 109.5 . . ?
C53' C56' H56F 109.5 . . ?
H56D C56' H56E 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C58' C57' C29' 109.4(14) . . ?
C58' C57' C59' 110.4(19) . . ?
C58' C57' C60' 104(2) . . ?
C59' C57' C29' 111.8(15) . . ?
C59' C57' C60' 115(2) . . ?
C60' C57' C29' 105.7(17) . . ?
C57' C58' H58D 109.5 . . ?
C57' C58' H58E 109.5 . . ?
C57' C58' H58F 109.5 . . ?
H58D C58' H58E 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C57' C59' H59D 109.5 . . ?
C57' C59' H59E 109.5 . . ?
C57' C59' H59F 109.5 . . ?
H59D C59' H59E 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C57' C60' H60D 109.5 . . ?
C57' C60' H60E 109.5 . . ?
C57' C60' H60F 109.5 . . ?
H60D C60' H60E 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C31' C61' C62' 107.3(15) . . ?
C31' C61' C63' 109.0(13) . . ?
C31' C61' C64' 111.7(11) . . ?
C63' C61' C62' 112.8(14) . . ?
C63' C61' C64' 106.6(18) . . ?
C64' C61' C62' 109.5(13) . . ?
C61' C62' H62D 109.5 . . ?
C61' C62' H62E 109.5 . . ?
C61' C62' H62F 109.5 . . ?
H62D C62' H62E 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C61' C63' H63D 109.5 . . ?
C61' C63' H63E 109.5 . . ?
C61' C63' H63F 109.5 . . ?
H63D C63' H63E 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?
C61' C64' H64D 109.5 . . ?
C61' C64' H64E 109.5 . . ?
C61' C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C36' C65' C67' 112.0(9) . . ?
C36' C65' C68' 107.5(9) . . ?
C66' C65' C36' 107.3(8) . . ?
C66' C65' C67' 110.2(10) . . ?
C66' C65' C68' 110.5(9) . . ?
C67' C65' C68' 109.3(9) . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66E 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C65' C67' H67D 109.5 . . ?
C65' C67' H67E 109.5 . . ?
C65' C67' H67F 109.5 . . ?
H67D C67' H67E 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C65' C68' H68D 109.5 . . ?
C65' C68' H68E 109.5 . . ?
C65' C68' H68F 109.5 . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C38' C69' C72' 106.6(14) . . ?
C70' C69' C38' 108(2) . . ?
C70' C69' C71' 106.5(18) . . ?
C70' C69' C72' 111.6(16) . . ?
C71' C69' C38' 108.2(11) . . ?
C71' C69' C72' 116.1(19) . . ?
C69' C70' H70D 109.5 . . ?
C69' C70' H70E 109.5 . . ?
C69' C70' H70F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69' C71' H71D 109.5 . . ?
C69' C71' H71E 109.5 . . ?
C69' C71' H71F 109.5 . . ?
H71D C71' H71E 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69' C72' H72D 109.5 . . ?
C69' C72' H72E 109.5 . . ?
C69' C72' H72F 109.5 . . ?
H72D C72' H72E 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C2' N1' H1' 121(6) . . ?
C6' N1' C2' 121.6(6) . . ?
C6' N1' H1' 117(6) . . ?
C22' N21' C26' 122.8(7) . . ?
C22' N21' H21' 111(6) . . ?
C26' N21' H21' 125(6) . . ?
F1 C73 F2 106.4(16) . . ?
F1 C73 F3 108.0(18) . . ?
F1 C73 S1 118.2(14) . . ?
F2 C73 S1 110.8(15) . . ?
F3 C73 F2 100.4(14) . . ?
F3 C73 S1 111.4(11) . . ?
O1 S1 C73 104.9(9) . . ?
O1 S1 O2 111.5(5) . . ?
O2 S1 C73 102.2(7) . . ?
O3 S1 C73 104.5(6) . . ?
O3 S1 O1 116.6(6) . . ?
O3 S1 O2 115.1(6) . . ?
F4 C74 F5 106.4(11) . . ?
F4 C74 F6 104.4(11) . . ?
F4 C74 S2 116.7(10) . . ?
F5 C74 S2 112.3(9) . . ?
F6 C74 F5 103.1(11) . . ?
F6 C74 S2 112.7(10) . . ?
O4 S2 C74 103.9(5) . . ?
O4 S2 O6 114.9(5) . . ?
O5 S2 C74 105.4(7) . . ?
O5 S2 O4 113.5(6) . . ?
O5 S2 O6 115.4(6) . . ?
O6 S2 C74 101.7(6) . . ?
F4B C74B F5B 111(3) . . ?
F4B C74B S2B 108(2) . . ?
F5B C74B S2B 109(2) . . ?
F6B C74B F4B 108(3) . . ?
F6B C74B F5B 110(3) . . ?
F6B C74B S2B 111(3) . . ?
O4B S2B C74B 101.8(16) . . ?
O4B S2B O5B 111.2(19) . . ?
O5B S2B C74B 100.0(17) . . ?
O6B S2B C74B 102.8(17) . . ?
O6B S2B O4B 121(2) . . ?
O6B S2B O5B 116(2) . . ?
F7 C75 F8 102.7(14) . . ?
F7 C75 F9 109.5(14) . . ?
F7 C75 S3 112.8(14) . . ?
F8 C75 S3 111.6(10) . . ?
F9 C75 F8 106.7(14) . . ?
F9 C75 S3 112.9(11) . . ?
O7 S3 C75 100.1(10) . . ?
O7 S3 O8 111.5(8) . . ?
O8 S3 C75 102.2(8) . . ?
O9 S3 C75 105.1(8) . . ?
O9 S3 O7 118.2(9) . . ?
O9 S3 O8 116.6(9) . . ?
F7B C75B F8B 113(3) . . ?
F7B C75B S3B 103(3) . . ?
F8B C75B S3B 109(2) . . ?
F9B C75B F7B 113(3) . . ?
F9B C75B F8B 111(2) . . ?
F9B C75B S3B 108(2) . . ?
O7B S3B C75B 102.6(19) . . ?
O8B S3B C75B 99.9(18) . . ?
O8B S3B O7B 112(2) . . ?
O9B S3B C75B 103.0(17) . . ?
O9B S3B O7B 115(2) . . ?
O9B S3B O8B 121(2) . . ?
F10 C76 S4 113.7(12) . . ?
F11 C76 F10 105.1(13) . . ?
F11 C76 F12 107.0(14) . . ?
F11 C76 S4 113.1(12) . . ?
F12 C76 F10 106.0(13) . . ?
F12 C76 S4 111.4(11) . . ?
O10 S4 C76 99.0(9) . . ?
O11 S4 C76 103.2(10) . . ?
O11 S4 O10 116.1(10) . . ?
O12 S4 C76 101.5(11) . . ?
O12 S4 O10 114.1(11) . . ?
O12 S4 O11 118.6(10) . . ?
F10B C76B S4B 116.3(17) . . ?
F11B C76B F10B 112.6(19) . . ?
F11B C76B F12B 108.0(19) . . ?
F11B C76B S4B 106.6(16) . . ?
F12B C76B F10B 106.4(19) . . ?
F12B C76B S4B 106.4(16) . . ?
O10B S4B C76B 100.6(17) . . ?
O10B S4B O11B 114.8(18) . . ?
O11B S4B C76B 98.1(14) . . ?
O12B S4B C76B 101.3(16) . . ?
O12B S4B O10B 118.4(18) . . ?
O12B S4B O11B 117.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -0.6(19) . . . . ?
C3 C2 N1 C6 2.3(13) . . . . ?
C3 C4 C5 C6 0.0(19) . . . . ?
C4 C5 C6 C7 -178.4(11) . . . . ?
C4 C5 C6 N1 1.7(16) . . . . ?
C5 C6 N1 C2 -2.9(13) . . . . ?
C7 C6 N1 C2 177.1(8) . . . . ?
C8 C9 C41 C42 -46.8(9) . . . . ?
C8 C9 C41 C43 72.1(10) . . . . ?
C8 C9 C41 C44 -168.3(7) . . . . ?
C10 C9 C41 C42 135.7(8) . . . . ?
C10 C9 C41 C43 -105.3(9) . . . . ?
C10 C9 C41 C44 14.3(10) . . . . ?
C10 C11 C45 C46 -3.1(12) . . . . ?
C10 C11 C45 C47 -127.0(9) . . . . ?
C10 C11 C45 C48 114.3(9) . . . . ?
C12 C11 C45 C46 177.0(8) . . . . ?
C12 C11 C45 C47 53.1(10) . . . . ?
C12 C11 C45 C48 -65.6(10) . . . . ?
C15 C16 C49 C50 64.8(12) . . . . ?
C15 C16 C49 C51 -59.3(12) . . . . ?
C15 C16 C49 C52 -174.3(9) . . . . ?
C17 C16 C49 C50 -113.2(11) . . . . ?
C17 C16 C49 C51 122.7(11) . . . . ?
C17 C16 C49 C52 7.6(14) . . . . ?
C17 C18 C53 C54 102.6(9) . . . . ?
C17 C18 C53 C55 -18.0(10) . . . . ?
C17 C18 C53 C56 -137.5(8) . . . . ?
C19 C18 C53 C54 -77.7(8) . . . . ?
C19 C18 C53 C55 161.7(7) . . . . ?
C19 C18 C53 C56 42.2(9) . . . . ?
C20 C22 C23 C24 -175.7(10) . . . . ?
C20 C22 N21 C26 175.4(8) . . . . ?
C22 C23 C24 C25 2.8(18) . . . . ?
C23 C22 N21 C26 3.0(14) . . . . ?
C23 C24 C25 C26 -1.0(18) . . . . ?
C24 C25 C26 C27 178.8(11) . . . . ?
C24 C25 C26 N21 0.3(18) . . . . ?
C25 C26 C27 C28 14(6) . . . . ?
C25 C26 N21 C22 -1.2(15) . . . . ?
C27 C26 N21 C22 -179.9(9) . . . . ?
C28 C29 C57 C58 175.3(11) . . . . ?
C28 C29 C57 C59 54.5(16) . . . . ?
C28 C29 C57 C60 -65.0(18) . . . . ?
C30 C29 C57 C58 -5.8(17) . . . . ?
C30 C29 C57 C59 -126.5(13) . . . . ?
C30 C29 C57 C60 114.0(18) . . . . ?
C30 C31 C61 C62 -118.9(19) . . . . ?
C30 C31 C61 C63 2(2) . . . . ?
C30 C31 C61 C64 120.3(18) . . . . ?
C32 C31 C61 C62 64(2) . . . . ?
C32 C31 C61 C63 -175.7(14) . . . . ?
C32 C31 C61 C64 -57.3(17) . . . . ?
C35 C36 C65 C66 70.3(17) . . . . ?
C35 C36 C65 C67 -48(2) . . . . ?
C35 C36 C65 C68 -169.1(16) . . . . ?
C37 C36 C65 C66 -106.5(16) . . . . ?
C37 C36 C65 C67 134.9(15) . . . . ?
C37 C36 C65 C68 14(2) . . . . ?
C37 C38 C69 C70 -105.0(11) . . . . ?
C37 C38 C69 C71 136.1(10) . . . . ?
C37 C38 C69 C72 15.2(15) . . . . ?
C39 C38 C69 C70 72.1(11) . . . . ?
C39 C38 C69 C71 -46.9(12) . . . . ?
C39 C38 C69 C72 -167.8(10) . . . . ?
C40 C2 C3 C4 177.9(10) . . . . ?
C40 C2 N1 C6 -176.2(7) . . . . ?
N1 C2 C3 C4 -0.5(15) . . . . ?
N21 C22 C23 C24 -3.8(16) . . . . ?
N21 C26 C27 C28 -168(5) . . . . ?
C2' C3' C4' C5' 2.9(13) . . . . ?
C3' C2' C40' C39' -25(6) . . . . ?
C3' C2' N1' C6' 4.4(11) . . . . ?
C3' C4' C5' C6' -1.3(14) . . . . ?
C4' C5' C6' C7' -178.0(8) . . . . ?
C4' C5' C6' N1' 1.1(13) . . . . ?
C5' C6' N1' C2' -2.7(11) . . . . ?
C7' C6' N1' C2' 176.5(7) . . . . ?
C8' C9' C41' C42' 53.5(10) . . . . ?
C8' C9' C41' C43' -63.5(9) . . . . ?
C8' C9' C41' C44' 172.7(10) . . . . ?
C10' C9' C41' C42' -128.6(8) . . . . ?
C10' C9' C41' C43' 114.4(9) . . . . ?
C10' C9' C41' C44' -9.4(13) . . . . ?
C10' C11' C45' C46' -111.0(11) . . . . ?
C10' C11' C45' C47' 126.4(12) . . . . ?
C10' C11' C45' C48' 10.7(18) . . . . ?
C12' C11' C45' C46' 66.2(12) . . . . ?
C12' C11' C45' C47' -56.4(15) . . . . ?
C12' C11' C45' C48' -172.1(12) . . . . ?
C15' C16' C49' C50' 57.2(9) . . . . ?
C15' C16' C49' C51' -62.6(9) . . . . ?
C15' C16' C49' C52' 175.8(7) . . . . ?
C17' C16' C49' C50' -124.4(8) . . . . ?
C17' C16' C49' C51' 115.7(8) . . . . ?
C17' C16' C49' C52' -5.8(11) . . . . ?
C17' C18' C53' C54' -115.4(9) . . . . ?
C17' C18' C53' C55' 125.5(8) . . . . ?
C17' C18' C53' C56' 5.5(11) . . . . ?
C19' C18' C53' C54' 64.6(9) . . . . ?
C19' C18' C53' C55' -54.5(9) . . . . ?
C19' C18' C53' C56' -174.5(7) . . . . ?
C20' C22' C23' C24' 177.2(8) . . . . ?
C20' C22' N21' C26' -176.0(7) . . . . ?
C22' C23' C24' C25' -0.8(15) . . . . ?
C23' C22' N21' C26' 1.6(11) . . . . ?
C23' C24' C25' C26' 0.8(14) . . . . ?
C24' C25' C26' C27' -175.5(9) . . . . ?
C24' C25' C26' N21' 0.3(13) . . . . ?
C25' C26' N21' C22' -1.6(11) . . . . ?
C27' C26' N21' C22' 174.3(8) . . . . ?
C28' C29' C57' C58' -180(2) . . . . ?
C28' C29' C57' C59' 58(2) . . . . ?
C28' C29' C57' C60' -68(2) . . . . ?
C30' C29' C57' C58' 0(3) . . . . ?
C30' C29' C57' C59' -122.2(18) . . . . ?
C30' C29' C57' C60' 112(2) . . . . ?
C30' C31' C61' C62' -109.5(14) . . . . ?
C30' C31' C61' C63' 128.0(14) . . . . ?
C30' C31' C61' C64' 10(2) . . . . ?
C32' C31' C61' C62' 69.0(17) . . . . ?
C32' C31' C61' C63' -53.5(16) . . . . ?
C32' C31' C61' C64' -171.0(15) . . . . ?
C35' C36' C65' C66' -58.1(13) . . . . ?
C35' C36' C65' C67' -179.2(10) . . . . ?
C35' C36' C65' C68' 60.8(13) . . . . ?
C37' C36' C65' C66' 120.9(12) . . . . ?
C37' C36' C65' C67' -0.2(16) . . . . ?
C37' C36' C65' C68' -120.2(12) . . . . ?
C37' C38' C69' C70' 124.4(18) . . . . ?
C37' C38' C69' C71' 10(3) . . . . ?
C37' C38' C69' C72' -115.7(17) . . . . ?
C39' C38' C69' C70' -56(2) . . . . ?
C39' C38' C69' C71' -170.9(17) . . . . ?
C39' C38' C69' C72' 64(2) . . . . ?
C40' C2' C3' C4' 175.4(9) . . . . ?
C40' C2' N1' C6' -175.5(8) . . . . ?
N1' C2' C3' C4' -4.5(13) . . . . ?
N1' C2' C40' C39' 155(5) . . . . ?
N21' C22' C23' C24' -0.4(13) . . . . ?
F1 C73 S1 O1 57(2) . . . . ?
F1 C73 S1 O2 -59(2) . . . . ?
F1 C73 S1 O3 -179.4(18) . . . . ?
F2 C73 S1 O1 -65.8(13) . . . . ?
F2 C73 S1 O2 177.8(12) . . . . ?
F2 C73 S1 O3 57.4(14) . . . . ?
F3 C73 S1 O1 -176.7(9) . . . . ?
F3 C73 S1 O2 66.9(10) . . . . ?
F3 C73 S1 O3 -53.5(11) . . . . ?
F4 C74 S2 O4 61.5(11) . . . . ?
F4 C74 S2 O5 -178.9(9) . . . . ?
F4 C74 S2 O6 -58.1(11) . . . . ?
F5 C74 S2 O4 -175.3(11) . . . . ?
F5 C74 S2 O5 -55.6(13) . . . . ?
F5 C74 S2 O6 65.1(12) . . . . ?
F6 C74 S2 O4 -59.4(11) . . . . ?
F6 C74 S2 O5 60.3(11) . . . . ?
F6 C74 S2 O6 -179.0(9) . . . . ?
F4B C74B S2B O4B -54(3) . . . . ?
F4B C74B S2B O5B 61(3) . . . . ?
F4B C74B S2B O6B -180(3) . . . . ?
F5B C74B S2B O4B 67(3) . . . . ?
F5B C74B S2B O5B -179(3) . . . . ?
F5B C74B S2B O6B -59(3) . . . . ?
F6B C74B S2B O4B -172(3) . . . . ?
F6B C74B S2B O5B -58(3) . . . . ?
F6B C74B S2B O6B 62(3) . . . . ?
F7 C75 S3 O7 -67.2(14) . . . . ?
F7 C75 S3 O8 178.0(13) . . . . ?
F7 C75 S3 O9 55.9(16) . . . . ?
F8 C75 S3 O7 177.8(11) . . . . ?
F8 C75 S3 O8 63.0(12) . . . . ?
F8 C75 S3 O9 -59.1(14) . . . . ?
F9 C75 S3 O7 57.6(13) . . . . ?
F9 C75 S3 O8 -57.2(13) . . . . ?
F9 C75 S3 O9 -179.3(12) . . . . ?
F7B C75B S3B O7B -69(3) . . . . ?
F7B C75B S3B O8B 175(3) . . . . ?
F7B C75B S3B O9B 50(3) . . . . ?
F8B C75B S3B O7B 171(3) . . . . ?
F8B C75B S3B O8B 55(3) . . . . ?
F8B C75B S3B O9B -69(3) . . . . ?
F9B C75B S3B O7B 51(3) . . . . ?
F9B C75B S3B O8B -65(3) . . . . ?
F9B C75B S3B O9B 170(3) . . . . ?
F10 C76 S4 O10 -62.8(13) . . . . ?
F10 C76 S4 O11 56.8(13) . . . . ?
F10 C76 S4 O12 -179.9(13) . . . . ?
F11 C76 S4 O10 177.3(11) . . . . ?
F11 C76 S4 O11 -63.0(13) . . . . ?
F11 C76 S4 O12 60.3(14) . . . . ?
F12 C76 S4 O10 56.8(12) . . . . ?
F12 C76 S4 O11 176.4(12) . . . . ?
F12 C76 S4 O12 -60.3(13) . . . . ?
F10B C76B S4B O10B 58(2) . . . . ?
F10B C76B S4B O11B -59(2) . . . . ?
F10B C76B S4B O12B -180(2) . . . . ?
F11B C76B S4B O10B -68.3(18) . . . . ?
F11B C76B S4B O11B 174.5(19) . . . . ?
F11B C76B S4B O12B 54(2) . . . . ?
F12B C76B S4B O10B 176.6(17) . . . . ?
F12B C76B S4B O11B 59.4(19) . . . . ?
F12B C76B S4B O12B -61(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
