# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_FAK_EIT752_160119
_database_code_depnum_ccdc_archive 'CCDC 1911984'
loop_
_audit_author_name
_audit_author_address
'Kirill Faust'
;Johannes Kepler University Linz
Austria
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            EIT752
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Br N O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         650.63
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   10.1681(4)
_cell_length_b                   11.5222(4)
_cell_length_c                   15.4679(6)
_cell_angle_alpha                105.3200(10)
_cell_angle_beta                 90.967(2)
_cell_angle_gamma                100.049(2)
_cell_volume                     1717.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.4949
_cell_measurement_theta_max      23.1924
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.666
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.105
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   Mo
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       omega

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            49048
_diffrn_reflns_av_R_equivalents  0.1466
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_full        23.24
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             9754
_reflns_number_gt                5580
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1234
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_number_reflns         9754
_refine_ls_number_parameters     797
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.6095P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1909 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.092(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'publCIF, Diamond 3.2k'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1A 0.72719(14) 0.52002(14) 0.17837(9) 0.0974(6) Uani d . . . 1 . .
C C1A 0.7144(13) 0.7490(11) 0.6411(8) 0.046(3) Uani d . . . 1 . .
O O1A 0.8457(8) 0.7492(7) 0.6269(5) 0.051(2) Uani d . . . 1 . .
N N1A 0.8972(9) 0.8520(8) 0.5925(7) 0.048(3) Uani d . . . 1 . .
Br Br1B 0.46339(15) 0.44844(16) 0.82742(10) 0.1108(7) Uani d . . . 1 . .
C C1B 0.3350(12) 0.2523(12) 0.3565(7) 0.045(3) Uani d . . . 1 . .
O O1B 0.4692(8) 0.2462(7) 0.3679(5) 0.055(2) Uani d . . . 1 . .
N N1B 0.4809(9) 0.1476(9) 0.4052(7) 0.053(3) Uani d . . . 1 . .
O O2A 0.6514(8) 0.6649(7) 0.6645(5) 0.060(2) Uani d . . . 1 . .
C C2A 0.6667(10) 0.8557(9) 0.6206(7) 0.040(3) Uani d . . . 1 . .
O O2B 0.3084(8) 0.3347(7) 0.3314(5) 0.067(2) Uani d . . . 1 . .
C C2B 0.2478(10) 0.1443(9) 0.3783(7) 0.038(3) Uani d . . . 1 . .
O O3A 1.0154(7) 0.7227(7) 0.5105(5) 0.058(2) Uani d . . . 1 . .
C C3A 0.7974(10) 0.9280(9) 0.5985(8) 0.044(3) Uani d . . . 1 . .
H H3AA 0.785 0.9475 0.542 0.053 Uiso calc U . R 1 . .
H H3AB 0.8251 1.0039 0.6453 0.053 Uiso calc U . R 1 . .
O O4A 0.9888(8) 0.8943(7) 0.4702(6) 0.073(3) Uani d . . . 1 . .
C C4A 0.5593(11) 0.8091(10) 0.5421(7) 0.047(3) Uani d . . . 1 . .
H H4AA 0.4848 0.7573 0.5599 0.057 Uiso calc U . R 1 . .
H H4AB 0.5264 0.879 0.5322 0.057 Uiso calc U . R 1 . .
O O3B 0.6481(7) 0.2835(6) 0.4888(5) 0.055(2) Uani d . . . 1 . .
C C3B 0.3473(10) 0.0715(10) 0.4028(8) 0.049(3) Uani d . . . 1 . .
H H3BA 0.3308 0.0568 0.4609 0.059 Uiso calc U . R 1 . .
H H3BB 0.3402 -0.0067 0.3582 0.059 Uiso calc U . R 1 . .
O O5A 0.9805(9) 1.1122(10) 1.0074(6) 0.080(3) Uani d . . . 1 . .
H H44A 1.0073 1.0557 1.0207 0.16(9) Uiso calc . . R 1 . .
C C5A 0.6030(10) 0.7380(11) 0.4539(8) 0.049(3) Uani d . . . 1 . .
O O5B 0.4297(9) -0.1244(8) -0.0073(6) 0.074(2) Uani d . . . 1 . .
H H44B 0.4156 -0.0958 -0.0491 0.10(6) Uiso calc . . R 1 . .
C C6B 0.2341(11) 0.2005(11) 0.6154(8) 0.057(3) Uani d . . . 1 . .
H H6B 0.1834 0.122 0.6046 0.069 Uiso calc U . R 1 . .
C C6A 0.5952(11) 0.6124(10) 0.4326(8) 0.059(3) Uani d . . . 1 . .
H H6A 0.5646 0.5702 0.4741 0.071 Uiso calc U . R 1 . .
C C7B 0.3008(12) 0.2549(12) 0.6984(7) 0.061(3) Uani d . . . 1 . .
H H7B 0.2982 0.2139 0.7429 0.074 Uiso calc U . R 1 . .
C C7A 0.6318(13) 0.5487(12) 0.3508(9) 0.075(4) Uani d . . . 1 . .
H H7A 0.6265 0.4645 0.3382 0.09 Uiso calc U . R 1 . .
C C8B 0.3718(13) 0.3733(13) 0.7130(8) 0.063(3) Uani d . . . 1 . .
C C8A 0.6756(13) 0.6072(13) 0.2883(7) 0.062(3) Uani d . . . 1 . .
C C9B 0.3770(12) 0.4313(11) 0.6478(9) 0.066(3) Uani d . . . 1 . .
H H9B 0.4251 0.5108 0.6592 0.079 Uiso calc U . R 1 . .
C C9A 0.6827(12) 0.7311(12) 0.3068(7) 0.062(3) Uani d . . . 1 . .
H H9A 0.7128 0.7719 0.2643 0.074 Uiso calc U . R 1 . .
C C10B 0.3124(12) 0.3750(11) 0.5648(8) 0.059(3) Uani d . . . 1 . .
H H10B 0.3181 0.4162 0.5204 0.07 Uiso calc U . R 1 . .
C C10A 0.6448(12) 0.7965(11) 0.3890(8) 0.063(3) Uani d . . . 1 . .
H H10A 0.6478 0.8803 0.4004 0.076 Uiso calc U . R 1 . .
C C11B 0.1487(10) 0.0609(10) 0.2979(6) 0.046(3) Uani d . . . 1 . .
H H11B 0.1168 -0.013 0.3172 0.055 Uiso calc U . R 1 . .
C C11A 0.6102(10) 0.9395(9) 0.7034(6) 0.044(3) Uani d . . . 1 . .
H H11A 0.6078 1.0149 0.6858 0.053 Uiso calc U . R 1 . .
C C12B 0.0216(12) 0.1079(11) 0.2839(8) 0.047(3) Uani d . . . 1 . .
C C12A 0.4634(11) 0.8919(11) 0.7165(7) 0.044(3) Uani d . . . 1 . .
C C13B -0.0973(14) 0.0438(12) 0.3020(8) 0.059(4) Uani d . . . 1 . .
H H13B -0.0967 -0.0249 0.3227 0.071 Uiso calc U . R 1 . .
C C13A 0.4210(13) 0.7932(12) 0.7515(8) 0.053(3) Uani d . . . 1 . .
H H13A 0.4844 0.7538 0.7697 0.064 Uiso calc U . R 1 . .
C C14B -0.2184(15) 0.0798(16) 0.2897(9) 0.076(4) Uani d . . . 1 . .
H H14B -0.298 0.0337 0.3004 0.091 Uiso calc U . R 1 . .
C C14A 0.2869(15) 0.7521(13) 0.7600(9) 0.069(4) Uani d . . . 1 . .
H H14A 0.2611 0.6846 0.7822 0.082 Uiso calc U . R 1 . .
C C15B -0.2204(14) 0.1811(17) 0.2626(9) 0.071(4) Uani d . . . 1 . .
H H15B -0.3011 0.2064 0.2562 0.086 Uiso calc U . R 1 . .
C C15A 0.1914(14) 0.8111(16) 0.7354(10) 0.075(4) Uani d . . . 1 . .
H H15A 0.1009 0.7833 0.7398 0.09 Uiso calc U . R 1 . .
C C16B -0.1037(14) 0.2470(13) 0.2441(9) 0.068(4) Uani d . . . 1 . .
H H16B -0.1054 0.3169 0.2251 0.082 Uiso calc U . R 1 . .
C C16A 0.2336(15) 0.9128(15) 0.7042(10) 0.075(4) Uani d . . . 1 . .
H H16A 0.1712 0.9559 0.6896 0.09 Uiso calc U . R 1 . .
C C17B 0.0164(13) 0.2098(13) 0.2538(8) 0.061(4) Uani d . . . 1 . .
H H17B 0.0949 0.2539 0.2398 0.073 Uiso calc U . R 1 . .
C C17A 0.3669(13) 0.9502(12) 0.6947(8) 0.061(4) Uani d . . . 1 . .
H H17A 0.3926 1.0178 0.6726 0.073 Uiso calc U . R 1 . .
C C18B 0.2205(10) 0.0137(10) 0.2123(7) 0.043(3) Uani d . . . 1 . .
C C18A 0.7037(10) 0.9812(10) 0.7869(7) 0.043(3) Uani d . . . 1 . .
C C19B 0.2774(10) 0.0900(10) 0.1619(7) 0.049(3) Uani d . . . 1 . .
H H19B 0.2691 0.172 0.1789 0.058 Uiso calc U . R 1 . .
C C19A 0.7649(10) 1.1014(10) 0.8160(6) 0.046(3) Uani d . . . 1 . .
H H19A 0.7433 1.1551 0.7849 0.055 Uiso calc U . R 1 . .
C C20B 0.3463(11) 0.0480(11) 0.0867(8) 0.050(3) Uani d . . . 1 . .
C C20A 0.8571(11) 1.1479(10) 0.8892(7) 0.045(3) Uani d . . . 1 . .
C C21B 0.3600(12) -0.0754(11) 0.0640(8) 0.054(3) Uani d . . . 1 . .
C C21A 0.8851(11) 1.0655(13) 0.9358(7) 0.054(3) Uani d . . . 1 . .
C C22B 0.3028(11) -0.1550(11) 0.1133(9) 0.052(3) Uani d . . . 1 . .
C C22A 0.8234(11) 0.9427(11) 0.9108(8) 0.046(3) Uani d . . . 1 . .
C C23B 0.2344(10) -0.1071(10) 0.1877(7) 0.048(3) Uani d . . . 1 . .
H H23B 0.1969 -0.1584 0.2218 0.058 Uiso calc U . R 1 . .
C C23A 0.7339(10) 0.9041(10) 0.8363(7) 0.050(3) Uani d . . . 1 . .
H H23A 0.6919 0.8223 0.8184 0.06 Uiso calc U . R 1 . .
C C24B 0.4082(11) 0.1380(11) 0.0334(8) 0.053(3) Uani d . . . 1 . .
C C24A 0.9308(12) 1.2831(11) 0.9153(9) 0.059(4) Uani d . . . 1 . .
C C25B 0.3510(14) 0.0937(12) -0.0649(8) 0.076(4) Uani d . . . 1 . .
H H25A 0.3897 0.1508 -0.0969 0.114 Uiso calc U . R 1 . .
H H25B 0.2556 0.0879 -0.0668 0.114 Uiso calc U . R 1 . .
H H25C 0.3721 0.0146 -0.0924 0.114 Uiso calc U . R 1 . .
C C25A 0.8778(18) 1.3546(13) 0.8572(12) 0.137(8) Uani d . . . 1 . .
H H25D 0.876 1.3102 0.7951 0.205 Uiso calc U . R 1 . .
H H25E 0.935 1.4331 0.8672 0.205 Uiso calc U . R 1 . .
H H25F 0.7888 1.3655 0.8726 0.205 Uiso calc U . R 1 . .
C C26B 0.5629(11) 0.1491(12) 0.0356(9) 0.086(4) Uani d . . . 1 . .
H H26A 0.5848 0.0711 0.0063 0.129 Uiso calc U . R 1 . .
H H26B 0.5989 0.1747 0.0969 0.129 Uiso calc U . R 1 . .
H H26C 0.6004 0.2084 0.0051 0.129 Uiso calc U . R 1 . .
C C26A 1.0787(13) 1.2875(12) 0.8978(10) 0.102(5) Uani d . . . 1 . .
H H26D 1.0912 1.2852 0.836 0.153 Uiso calc U . R 1 . .
H H26E 1.1074 1.2183 0.9106 0.153 Uiso calc U . R 1 . .
H H26F 1.1306 1.3617 0.9359 0.153 Uiso calc U . R 1 . .
C C27B 0.3808(14) 0.2665(11) 0.0720(9) 0.076(4) Uani d . . . 1 . .
H H27A 0.4238 0.3194 0.0382 0.114 Uiso calc U . R 1 . .
H H27B 0.4152 0.2967 0.1336 0.114 Uiso calc U . R 1 . .
H H27C 0.286 0.2646 0.0688 0.114 Uiso calc U . R 1 . .
C C27A 0.9177(16) 1.3498(13) 1.0134(10) 0.113(7) Uani d . . . 1 . .
H H27D 0.949 1.436 1.0229 0.17 Uiso calc U . R 1 . .
H H27E 0.9703 1.3197 1.0517 0.17 Uiso calc U . R 1 . .
H H27F 0.8255 1.3355 1.0271 0.17 Uiso calc U . R 1 . .
C C28B 0.3173(13) -0.2908(11) 0.0897(8) 0.058(4) Uani d . . . 1 . .
C C28A 0.8535(12) 0.8559(11) 0.9632(8) 0.063(4) Uani d . . . 1 . .
C C29B 0.2579(15) -0.3586(13) -0.0050(10) 0.098(5) Uani d . . . 1 . .
H H29A 0.3083 -0.3254 -0.0477 0.148 Uiso calc U . R 1 . .
H H29B 0.1665 -0.3492 -0.0105 0.148 Uiso calc U . R 1 . .
H H29C 0.2616 -0.444 -0.0164 0.148 Uiso calc U . R 1 . .
C C29A 1.0018(13) 0.8403(14) 0.9614(10) 0.101(5) Uani d . . . 1 . .
H H29D 1.0236 0.8106 0.9003 0.152 Uiso calc U . R 1 . .
H H29E 1.0152 0.7828 0.9942 0.152 Uiso calc U . R 1 . .
H H29F 1.0585 0.9179 0.9886 0.152 Uiso calc U . R 1 . .
C C30B 0.4645(14) -0.3046(13) 0.0927(10) 0.105(5) Uani d . . . 1 . .
H H30A 0.4695 -0.3898 0.0797 0.157 Uiso calc U . R 1 . .
H H30B 0.506 -0.2625 0.1514 0.157 Uiso calc U . R 1 . .
H H30C 0.51 -0.2701 0.0488 0.157 Uiso calc U . R 1 . .
C C30A 0.8173(14) 0.8923(14) 1.0631(10) 0.090(5) Uani d . . . 1 . .
H H30D 0.7247 0.8993 1.0655 0.135 Uiso calc U . R 1 . .
H H30E 0.8719 0.9694 1.0941 0.135 Uiso calc U . R 1 . .
H H30F 0.8331 0.8306 1.0912 0.135 Uiso calc U . R 1 . .
C C31B 0.2464(19) -0.3577(13) 0.1544(11) 0.119(7) Uani d . . . 1 . .
H H31A 0.2588 -0.4412 0.1381 0.179 Uiso calc U . R 1 . .
H H31B 0.1525 -0.3556 0.1511 0.179 Uiso calc U . R 1 . .
H H31C 0.2834 -0.318 0.2147 0.179 Uiso calc U . R 1 . .
C C31A 0.7722(15) 0.7241(12) 0.9242(10) 0.089(5) Uani d . . . 1 . .
H H31D 0.792 0.6935 0.8628 0.134 Uiso calc U . R 1 . .
H H31E 0.6783 0.7256 0.9271 0.134 Uiso calc U . R 1 . .
H H31F 0.7963 0.6719 0.9586 0.134 Uiso calc U . R 1 . .
C C32B 0.5647(12) 0.1781(12) 0.4816(10) 0.054(3) Uani d . . . 1 . .
C C32A 0.9665(11) 0.8242(12) 0.5163(8) 0.053(3) Uani d . . . 1 . .
C C33B 0.7617(10) 0.3281(9) 0.5585(7) 0.050(3) Uani d . . . 1 . .
C C33A 1.1054(12) 0.6812(10) 0.4392(8) 0.060(3) Uani d . . . 1 . .
C C34B 0.8467(12) 0.2314(11) 0.5492(10) 0.091(5) Uani d . . . 1 . .
H H34A 0.8602 0.1984 0.4868 0.137 Uiso calc U . R 1 . .
H H34B 0.8024 0.167 0.573 0.137 Uiso calc U . R 1 . .
H H34C 0.9317 0.267 0.5817 0.137 Uiso calc U . R 1 . .
C C34A 1.1601(14) 0.5827(12) 0.4692(10) 0.104(5) Uani d . . . 1 . .
H H34D 1.0875 0.5188 0.4725 0.156 Uiso calc U . R 1 . .
H H34E 1.2066 0.6177 0.5273 0.156 Uiso calc U . R 1 . .
H H34F 1.2207 0.5493 0.4267 0.156 Uiso calc U . R 1 . .
C C35B 0.8340(13) 0.4364(11) 0.5321(10) 0.096(5) Uani d . . . 1 . .
H H35A 0.8638 0.4101 0.4728 0.145 Uiso calc U . R 1 . .
H H35B 0.9098 0.4757 0.5737 0.145 Uiso calc U . R 1 . .
H H35C 0.7748 0.4931 0.5329 0.145 Uiso calc U . R 1 . .
C C35A 1.0260(12) 0.6322(13) 0.3503(8) 0.098(5) Uani d . . . 1 . .
H H35D 0.9898 0.6968 0.3358 0.148 Uiso calc U . R 1 . .
H H35E 0.9542 0.5677 0.3538 0.148 Uiso calc U . R 1 . .
H H35F 1.0831 0.6008 0.3046 0.148 Uiso calc U . R 1 . .
C C36B 0.7108(13) 0.3646(13) 0.6484(8) 0.094(5) Uani d . . . 1 . .
H H36A 0.6513 0.4208 0.6488 0.14 Uiso calc U . R 1 . .
H H36B 0.7845 0.4034 0.692 0.14 Uiso calc U . R 1 . .
H H36C 0.6636 0.2934 0.6632 0.14 Uiso calc U . R 1 . .
C C36A 1.2220(11) 0.7826(11) 0.4381(8) 0.071(4) Uani d . . . 1 . .
H H36D 1.2855 0.7499 0.3978 0.106 Uiso calc U . R 1 . .
H H36E 1.2644 0.8166 0.4975 0.106 Uiso calc U . R 1 . .
H H36F 1.1899 0.8455 0.4183 0.106 Uiso calc U . R 1 . .
C C5B 0.2400(11) 0.2592(11) 0.5469(8) 0.049(3) Uani d . . . 1 . .
O O4B 0.5630(8) 0.1109(8) 0.5284(6) 0.080(3) Uani d . . . 1 . .
C C4B 0.1647(11) 0.1961(10) 0.4579(7) 0.051(3) Uani d . . . 1 . .
H H4BA 0.1169 0.2536 0.4411 0.061 Uiso calc U . R 1 . .
H H4BB 0.0982 0.129 0.4658 0.061 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C8A . 1.867(11) ?
C1A O2A . 1.208(12) ?
C1A O1A . 1.357(13) ?
C1A C2A . 1.502(15) ?
O1A N1A . 1.445(10) ?
N1A C32A . 1.376(14) ?
N1A C3A . 1.440(12) ?
Br1B C8B . 1.899(11) ?
C1B O2B . 1.186(12) ?
C1B O1B . 1.389(13) ?
C1B C2B . 1.515(15) ?
O1B N1B . 1.424(11) ?
N1B C32B . 1.374(15) ?
N1B C3B . 1.476(14) ?
C2A C3A . 1.535(14) ?
C2A C4A . 1.537(14) ?
C2A C11A . 1.570(14) ?
C2B C3B . 1.524(14) ?
C2B C4B . 1.552(14) ?
C2B C11B . 1.573(13) ?
O3A C32A . 1.332(13) ?
O3A C33A . 1.480(13) ?
C3A H3AA . 0.97 ?
C3A H3AB . 0.97 ?
O4A C32A . 1.207(13) ?
C4A C5A . 1.512(14) ?
C4A H4AA . 0.97 ?
C4A H4AB . 0.97 ?
O3B C32B . 1.331(13) ?
O3B C33B . 1.490(12) ?
C3B H3BA . 0.97 ?
C3B H3BB . 0.97 ?
O5A C21A . 1.386(13) ?
O5A H44A . 0.82 ?
C5A C10A . 1.383(15) ?
C5A C6A . 1.384(14) ?
O5B C21B . 1.369(13) ?
O5B H44B . 0.82 ?
C6B C7B . 1.378(15) ?
C6B C5B . 1.396(15) ?
C6B H6B . 0.93 ?
C6A C7A . 1.378(15) ?
C6A H6A . 0.93 ?
C7B C8B . 1.386(16) ?
C7B H7B . 0.93 ?
C7A C8A . 1.356(16) ?
C7A H7A . 0.93 ?
C8B C9B . 1.346(15) ?
C8A C9A . 1.369(15) ?
C9B C10B . 1.372(15) ?
C9B H9B . 0.93 ?
C9A C10A . 1.395(15) ?
C9A H9A . 0.93 ?
C10B C5B . 1.361(14) ?
C10B H10B . 0.93 ?
C10A H10A . 0.93 ?
C11B C12B . 1.519(15) ?
C11B C18B . 1.540(13) ?
C11B H11B . 0.98 ?
C11A C18A . 1.508(13) ?
C11A C12A . 1.535(14) ?
C11A H11A . 0.98 ?
C12B C13B . 1.376(16) ?
C12B C17B . 1.382(15) ?
C12A C17A . 1.366(14) ?
C12A C13A . 1.391(15) ?
C13B C14B . 1.391(17) ?
C13B H13B . 0.93 ?
C13A C14A . 1.384(17) ?
C13A H13A . 0.93 ?
C14B C15B . 1.344(18) ?
C14B H14B . 0.93 ?
C14A C15A . 1.380(17) ?
C14A H14A . 0.93 ?
C15B C16B . 1.370(18) ?
C15B H15B . 0.93 ?
C15A C16A . 1.386(18) ?
C15A H15A . 0.93 ?
C16B C17B . 1.381(16) ?
C16B H16B . 0.93 ?
C16A C17A . 1.371(17) ?
C16A H16A . 0.93 ?
C17B H17B . 0.93 ?
C17A H17A . 0.93 ?
C18B C23B . 1.375(13) ?
C18B C19B . 1.385(13) ?
C18A C19A . 1.367(13) ?
C18A C23A . 1.384(13) ?
C19B C20B . 1.389(14) ?
C19B H19B . 0.93 ?
C19A C20A . 1.384(13) ?
C19A H19A . 0.93 ?
C20B C21B . 1.404(15) ?
C20B C24B . 1.546(15) ?
C20A C21A . 1.397(15) ?
C20A C24A . 1.550(15) ?
C21B C22B . 1.400(15) ?
C21A C22A . 1.392(15) ?
C22B C23B . 1.392(14) ?
C22B C28B . 1.544(16) ?
C22A C23A . 1.381(14) ?
C22A C28A . 1.509(16) ?
C23B H23B . 0.93 ?
C23A H23A . 0.93 ?
C24B C27B . 1.519(15) ?
C24B C25B . 1.539(16) ?
C24B C26B . 1.554(15) ?
C24A C25A . 1.518(17) ?
C24A C26A . 1.528(16) ?
C24A C27A . 1.528(17) ?
C25B H25A . 0.96 ?
C25B H25B . 0.96 ?
C25B H25C . 0.96 ?
C25A H25D . 0.96 ?
C25A H25E . 0.96 ?
C25A H25F . 0.96 ?
C26B H26A . 0.96 ?
C26B H26B . 0.96 ?
C26B H26C . 0.96 ?
C26A H26D . 0.96 ?
C26A H26E . 0.96 ?
C26A H26F . 0.96 ?
C27B H27A . 0.96 ?
C27B H27B . 0.96 ?
C27B H27C . 0.96 ?
C27A H27D . 0.96 ?
C27A H27E . 0.96 ?
C27A H27F . 0.96 ?
C28B C29B . 1.523(17) ?
C28B C30B . 1.533(16) ?
C28B C31B . 1.535(17) ?
C28A C29A . 1.550(16) ?
C28A C31A . 1.554(17) ?
C28A C30A . 1.558(17) ?
C29B H29A . 0.96 ?
C29B H29B . 0.96 ?
C29B H29C . 0.96 ?
C29A H29D . 0.96 ?
C29A H29E . 0.96 ?
C29A H29F . 0.96 ?
C30B H30A . 0.96 ?
C30B H30B . 0.96 ?
C30B H30C . 0.96 ?
C30A H30D . 0.96 ?
C30A H30E . 0.96 ?
C30A H30F . 0.96 ?
C31B H31A . 0.96 ?
C31B H31B . 0.96 ?
C31B H31C . 0.96 ?
C31A H31D . 0.96 ?
C31A H31E . 0.96 ?
C31A H31F . 0.96 ?
C32B O4B . 1.190(13) ?
C33B C36B . 1.473(15) ?
C33B C35B . 1.491(14) ?
C33B C34B . 1.506(14) ?
C33A C35A . 1.501(16) ?
C33A C36A . 1.516(14) ?
C33A C34A . 1.517(15) ?
C34B H34A . 0.96 ?
C34B H34B . 0.96 ?
C34B H34C . 0.96 ?
C34A H34D . 0.96 ?
C34A H34E . 0.96 ?
C34A H34F . 0.96 ?
C35B H35A . 0.96 ?
C35B H35B . 0.96 ?
C35B H35C . 0.96 ?
C35A H35D . 0.96 ?
C35A H35E . 0.96 ?
C35A H35F . 0.96 ?
C36B H36A . 0.96 ?
C36B H36B . 0.96 ?
C36B H36C . 0.96 ?
C36A H36D . 0.96 ?
C36A H36E . 0.96 ?
C36A H36F . 0.96 ?
C5B C4B . 1.501(15) ?
C4B H4BA . 0.97 ?
C4B H4BB . 0.97 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2A C1A O1A . . 118.3(10) ?
O2A C1A C2A . . 128.9(11) ?
O1A C1A C2A . . 112.7(11) ?
C1A O1A N1A . . 108.6(8) ?
C32A N1A C3A . . 120.6(10) ?
C32A N1A O1A . . 115.1(9) ?
C3A N1A O1A . . 108.8(8) ?
O2B C1B O1B . . 118.1(11) ?
O2B C1B C2B . . 131.9(11) ?
O1B C1B C2B . . 110.0(10) ?
C1B O1B N1B . . 109.6(8) ?
C32B N1B O1B . . 115.2(10) ?
C32B N1B C3B . . 119.3(10) ?
O1B N1B C3B . . 109.4(8) ?
C1A C2A C3A . . 101.4(9) ?
C1A C2A C4A . . 109.7(9) ?
C3A C2A C4A . . 114.1(9) ?
C1A C2A C11A . . 113.4(9) ?
C3A C2A C11A . . 108.5(8) ?
C4A C2A C11A . . 109.7(8) ?
C1B C2B C3B . . 104.1(9) ?
C1B C2B C4B . . 107.5(9) ?
C3B C2B C4B . . 112.9(9) ?
C1B C2B C11B . . 113.9(8) ?
C3B C2B C11B . . 109.8(9) ?
C4B C2B C11B . . 108.6(8) ?
C32A O3A C33A . . 120.5(9) ?
N1A C3A C2A . . 107.3(8) ?
N1A C3A H3AA . . 110.3 ?
C2A C3A H3AA . . 110.3 ?
N1A C3A H3AB . . 110.3 ?
C2A C3A H3AB . . 110.3 ?
H3AA C3A H3AB . . 108.5 ?
C5A C4A C2A . . 116.1(9) ?
C5A C4A H4AA . . 108.2 ?
C2A C4A H4AA . . 108.2 ?
C5A C4A H4AB . . 108.2 ?
C2A C4A H4AB . . 108.2 ?
H4AA C4A H4AB . . 107.4 ?
C32B O3B C33B . . 121.1(9) ?
N1B C3B C2B . . 105.7(8) ?
N1B C3B H3BA . . 110.6 ?
C2B C3B H3BA . . 110.6 ?
N1B C3B H3BB . . 110.6 ?
C2B C3B H3BB . . 110.6 ?
H3BA C3B H3BB . . 108.7 ?
C21A O5A H44A . . 109.5 ?
C10A C5A C6A . . 117.5(11) ?
C10A C5A C4A . . 120.4(11) ?
C6A C5A C4A . . 122.0(12) ?
C21B O5B H44B . . 109.5 ?
C7B C6B C5B . . 122.2(11) ?
C7B C6B H6B . . 118.9 ?
C5B C6B H6B . . 118.9 ?
C7A C6A C5A . . 121.1(12) ?
C7A C6A H6A . . 119.4 ?
C5A C6A H6A . . 119.4 ?
C6B C7B C8B . . 117.3(11) ?
C6B C7B H7B . . 121.4 ?
C8B C7B H7B . . 121.4 ?
C8A C7A C6A . . 121.0(12) ?
C8A C7A H7A . . 119.5 ?
C6A C7A H7A . . 119.5 ?
C9B C8B C7B . . 121.1(11) ?
C9B C8B Br1B . . 121.6(11) ?
C7B C8B Br1B . . 117.3(11) ?
C7A C8A C9A . . 119.4(11) ?
C7A C8A Br1A . . 120.5(10) ?
C9A C8A Br1A . . 120.1(11) ?
C8B C9B C10B . . 121.0(11) ?
C8B C9B H9B . . 119.5 ?
C10B C9B H9B . . 119.5 ?
C8A C9A C10A . . 120.2(11) ?
C8A C9A H9A . . 119.9 ?
C10A C9A H9A . . 119.9 ?
C5B C10B C9B . . 120.6(12) ?
C5B C10B H10B . . 119.7 ?
C9B C10B H10B . . 119.7 ?
C5A C10A C9A . . 120.8(11) ?
C5A C10A H10A . . 119.6 ?
C9A C10A H10A . . 119.6 ?
C12B C11B C18B . . 115.6(9) ?
C12B C11B C2B . . 115.3(8) ?
C18B C11B C2B . . 112.8(8) ?
C12B C11B H11B . . 103.7 ?
C18B C11B H11B . . 103.7 ?
C2B C11B H11B . . 103.7 ?
C18A C11A C12A . . 116.0(9) ?
C18A C11A C2A . . 113.9(8) ?
C12A C11A C2A . . 113.3(8) ?
C18A C11A H11A . . 103.9 ?
C12A C11A H11A . . 103.9 ?
C2A C11A H11A . . 103.9 ?
C13B C12B C17B . . 117.5(12) ?
C13B C12B C11B . . 117.7(12) ?
C17B C12B C11B . . 124.8(11) ?
C17A C12A C13A . . 116.9(11) ?
C17A C12A C11A . . 119.1(11) ?
C13A C12A C11A . . 124.0(11) ?
C12B C13B C14B . . 121.2(13) ?
C12B C13B H13B . . 119.4 ?
C14B C13B H13B . . 119.4 ?
C14A C13A C12A . . 121.7(12) ?
C14A C13A H13A . . 119.1 ?
C12A C13A H13A . . 119.1 ?
C15B C14B C13B . . 120.0(14) ?
C15B C14B H14B . . 120.0 ?
C13B C14B H14B . . 120.0 ?
C15A C14A C13A . . 120.1(13) ?
C15A C14A H14A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C14B C15B C16B . . 120.1(13) ?
C14B C15B H15B . . 119.9 ?
C16B C15B H15B . . 119.9 ?
C14A C15A C16A . . 118.4(13) ?
C14A C15A H15A . . 120.8 ?
C16A C15A H15A . . 120.8 ?
C15B C16B C17B . . 120.1(14) ?
C15B C16B H16B . . 120.0 ?
C17B C16B H16B . . 120.0 ?
C17A C16A C15A . . 120.4(13) ?
C17A C16A H16A . . 119.8 ?
C15A C16A H16A . . 119.8 ?
C16B C17B C12B . . 120.9(13) ?
C16B C17B H17B . . 119.5 ?
C12B C17B H17B . . 119.5 ?
C12A C17A C16A . . 122.5(13) ?
C12A C17A H17A . . 118.8 ?
C16A C17A H17A . . 118.8 ?
C23B C18B C19B . . 118.8(9) ?
C23B C18B C11B . . 118.9(10) ?
C19B C18B C11B . . 122.2(10) ?
C19A C18A C23A . . 116.9(9) ?
C19A C18A C11A . . 119.2(10) ?
C23A C18A C11A . . 123.8(9) ?
C18B C19B C20B . . 122.0(10) ?
C18B C19B H19B . . 119.0 ?
C20B C19B H19B . . 119.0 ?
C18A C19A C20A . . 123.8(10) ?
C18A C19A H19A . . 118.1 ?
C20A C19A H19A . . 118.1 ?
C19B C20B C21B . . 117.6(11) ?
C19B C20B C24B . . 119.6(11) ?
C21B C20B C24B . . 122.8(11) ?
C19A C20A C21A . . 116.7(10) ?
C19A C20A C24A . . 121.6(11) ?
C21A C20A C24A . . 121.6(10) ?
O5B C21B C22B . . 116.4(11) ?
O5B C21B C20B . . 122.0(11) ?
C22B C21B C20B . . 121.6(11) ?
O5A C21A C22A . . 121.7(12) ?
O5A C21A C20A . . 116.2(12) ?
C22A C21A C20A . . 122.1(10) ?
C23B C22B C21B . . 117.8(11) ?
C23B C22B C28B . . 119.8(11) ?
C21B C22B C28B . . 122.4(11) ?
C23A C22A C21A . . 117.2(10) ?
C23A C22A C28A . . 121.6(11) ?
C21A C22A C28A . . 121.1(11) ?
C18B C23B C22B . . 122.0(10) ?
C18B C23B H23B . . 119.0 ?
C22B C23B H23B . . 119.0 ?
C22A C23A C18A . . 123.2(10) ?
C22A C23A H23A . . 118.4 ?
C18A C23A H23A . . 118.4 ?
C27B C24B C25B . . 107.5(10) ?
C27B C24B C20B . . 112.6(10) ?
C25B C24B C20B . . 110.4(10) ?
C27B C24B C26B . . 106.7(10) ?
C25B C24B C26B . . 109.1(10) ?
C20B C24B C26B . . 110.3(9) ?
C25A C24A C26A . . 106.2(12) ?
C25A C24A C27A . . 107.7(13) ?
C26A C24A C27A . . 109.4(11) ?
C25A C24A C20A . . 111.2(10) ?
C26A C24A C20A . . 109.2(10) ?
C27A C24A C20A . . 112.9(11) ?
C24B C25B H25A . . 109.5 ?
C24B C25B H25B . . 109.5 ?
H25A C25B H25B . . 109.5 ?
C24B C25B H25C . . 109.5 ?
H25A C25B H25C . . 109.5 ?
H25B C25B H25C . . 109.5 ?
C24A C25A H25D . . 109.5 ?
C24A C25A H25E . . 109.5 ?
H25D C25A H25E . . 109.5 ?
C24A C25A H25F . . 109.5 ?
H25D C25A H25F . . 109.5 ?
H25E C25A H25F . . 109.5 ?
C24B C26B H26A . . 109.5 ?
C24B C26B H26B . . 109.5 ?
H26A C26B H26B . . 109.5 ?
C24B C26B H26C . . 109.5 ?
H26A C26B H26C . . 109.5 ?
H26B C26B H26C . . 109.5 ?
C24A C26A H26D . . 109.5 ?
C24A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C24A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C24B C27B H27A . . 109.5 ?
C24B C27B H27B . . 109.5 ?
H27A C27B H27B . . 109.5 ?
C24B C27B H27C . . 109.5 ?
H27A C27B H27C . . 109.5 ?
H27B C27B H27C . . 109.5 ?
C24A C27A H27D . . 109.5 ?
C24A C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C24A C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
C29B C28B C30B . . 106.8(10) ?
C29B C28B C31B . . 107.6(12) ?
C30B C28B C31B . . 107.4(12) ?
C29B C28B C22B . . 111.0(11) ?
C30B C28B C22B . . 111.8(11) ?
C31B C28B C22B . . 112.1(10) ?
C22A C28A C29A . . 112.7(11) ?
C22A C28A C31A . . 112.4(10) ?
C29A C28A C31A . . 104.6(11) ?
C22A C28A C30A . . 113.8(11) ?
C29A C28A C30A . . 108.3(10) ?
C31A C28A C30A . . 104.3(11) ?
C28B C29B H29A . . 109.5 ?
C28B C29B H29B . . 109.5 ?
H29A C29B H29B . . 109.5 ?
C28B C29B H29C . . 109.5 ?
H29A C29B H29C . . 109.5 ?
H29B C29B H29C . . 109.5 ?
C28A C29A H29D . . 109.5 ?
C28A C29A H29E . . 109.5 ?
H29D C29A H29E . . 109.5 ?
C28A C29A H29F . . 109.5 ?
H29D C29A H29F . . 109.5 ?
H29E C29A H29F . . 109.5 ?
C28B C30B H30A . . 109.5 ?
C28B C30B H30B . . 109.5 ?
H30A C30B H30B . . 109.5 ?
C28B C30B H30C . . 109.5 ?
H30A C30B H30C . . 109.5 ?
H30B C30B H30C . . 109.5 ?
C28A C30A H30D . . 109.5 ?
C28A C30A H30E . . 109.5 ?
H30D C30A H30E . . 109.5 ?
C28A C30A H30F . . 109.5 ?
H30D C30A H30F . . 109.5 ?
H30E C30A H30F . . 109.5 ?
C28B C31B H31A . . 109.5 ?
C28B C31B H31B . . 109.5 ?
H31A C31B H31B . . 109.5 ?
C28B C31B H31C . . 109.5 ?
H31A C31B H31C . . 109.5 ?
H31B C31B H31C . . 109.5 ?
C28A C31A H31D . . 109.5 ?
C28A C31A H31E . . 109.5 ?
H31D C31A H31E . . 109.5 ?
C28A C31A H31F . . 109.5 ?
H31D C31A H31F . . 109.5 ?
H31E C31A H31F . . 109.5 ?
O4B C32B O3B . . 128.0(13) ?
O4B C32B N1B . . 121.3(12) ?
O3B C32B N1B . . 110.6(12) ?
O4A C32A O3A . . 127.9(11) ?
O4A C32A N1A . . 121.1(12) ?
O3A C32A N1A . . 110.5(12) ?
C36B C33B O3B . . 110.1(9) ?
C36B C33B C35B . . 111.3(11) ?
O3B C33B C35B . . 101.1(9) ?
C36B C33B C34B . . 113.3(11) ?
O3B C33B C34B . . 109.3(9) ?
C35B C33B C34B . . 111.0(10) ?
O3A C33A C35A . . 109.4(10) ?
O3A C33A C36A . . 111.4(9) ?
C35A C33A C36A . . 112.3(10) ?
O3A C33A C34A . . 102.8(9) ?
C35A C33A C34A . . 112.6(11) ?
C36A C33A C34A . . 108.0(10) ?
C33B C34B H34A . . 109.5 ?
C33B C34B H34B . . 109.5 ?
H34A C34B H34B . . 109.5 ?
C33B C34B H34C . . 109.5 ?
H34A C34B H34C . . 109.5 ?
H34B C34B H34C . . 109.5 ?
C33A C34A H34D . . 109.5 ?
C33A C34A H34E . . 109.5 ?
H34D C34A H34E . . 109.5 ?
C33A C34A H34F . . 109.5 ?
H34D C34A H34F . . 109.5 ?
H34E C34A H34F . . 109.5 ?
C33B C35B H35A . . 109.5 ?
C33B C35B H35B . . 109.5 ?
H35A C35B H35B . . 109.5 ?
C33B C35B H35C . . 109.5 ?
H35A C35B H35C . . 109.5 ?
H35B C35B H35C . . 109.5 ?
C33A C35A H35D . . 109.5 ?
C33A C35A H35E . . 109.5 ?
H35D C35A H35E . . 109.5 ?
C33A C35A H35F . . 109.5 ?
H35D C35A H35F . . 109.5 ?
H35E C35A H35F . . 109.5 ?
C33B C36B H36A . . 109.5 ?
C33B C36B H36B . . 109.5 ?
H36A C36B H36B . . 109.5 ?
C33B C36B H36C . . 109.5 ?
H36A C36B H36C . . 109.5 ?
H36B C36B H36C . . 109.5 ?
C33A C36A H36D . . 109.5 ?
C33A C36A H36E . . 109.5 ?
H36D C36A H36E . . 109.5 ?
C33A C36A H36F . . 109.5 ?
H36D C36A H36F . . 109.5 ?
H36E C36A H36F . . 109.5 ?
C10B C5B C6B . . 117.9(11) ?
C10B C5B C4B . . 122.1(12) ?
C6B C5B C4B . . 120.0(11) ?
C5B C4B C2B . . 117.1(9) ?
C5B C4B H4BA . . 108.0 ?
C2B C4B H4BA . . 108.0 ?
C5B C4B H4BB . . 108.0 ?
C2B C4B H4BB . . 108.0 ?
H4BA C4B H4BB . . 107.3 ?


# start Validation Reply Form
_vrf_PLAT414_FAK_EIT752_160119   
;
PROBLEM: Short Intra D-H..H-X H29F ..H44A 1.71 Ang.
RESPONSE: The positions of H atoms H44A and H44B were calculated using the AFIX
 instruction and were thus refined to be close to H29F and H25C,
 respectively. Attempts to move the H atoms to remedy this situation have not
 led to any improved results and partly to other problems. 
;



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_FAK_EIT758_191218
_database_code_depnum_ccdc_archive 'CCDC 1943927'
loop_
_audit_author_name
_audit_author_address
'Kirill Faust'
;Johannes Kepler University Linz
Austria
;
_audit_update_record             
;
2019-07-29 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            EIT758
_chemical_formula_moiety         C42H49NO5
_chemical_formula_sum            'C42 H49 N O5'
_chemical_formula_iupac          C42H49NO5
_chemical_formula_weight         647.82
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.1974(3)
_cell_length_b                   10.5189(3)
_cell_length_c                   11.2152(4)
_cell_angle_alpha                66.7160(10)
_cell_angle_beta                 71.4260(10)
_cell_angle_gamma                78.9980(10)
_cell_volume                     942.12(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      0.5040
_cell_measurement_theta_max      16.3495
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.212
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   Mo
_diffrn_source_type              'sealed tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       omega

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            25464
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             5411
_reflns_number_gt                4003
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1335
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         5411
_refine_ls_number_parameters     444
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+0.1068P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.040(7)
_refine_ls_abs_structure_details 
;

Flack x determined using 1561 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(7)

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'publCIF, Diamond 3.2k'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.8304(4) 0.2995(4) 0.2392(4) 0.0646(11) Uani d . . . 1 . .
C C1 0.8334(6) 0.4350(6) 0.2157(6) 0.0554(14) Uani d . . . 1 . .
N N1 0.6913(5) 0.2502(4) 0.3397(4) 0.0562(12) Uani d . . . 1 . .
O O2 0.9432(5) 0.4955(4) 0.1369(4) 0.0751(12) Uani d . . . 1 . .
C C2 0.6927(6) 0.4883(5) 0.3024(5) 0.0508(13) Uani d . . . 1 . .
O O4 0.8333(5) 0.0474(4) 0.4192(5) 0.0780(12) Uani d . . . 1 . .
C C4 0.7175(7) 0.1217(6) 0.4315(6) 0.0590(15) Uani d . . . 1 . .
O O3 0.5863(4) 0.0939(4) 0.5298(4) 0.0722(12) Uani d . . . 1 . .
C C3 0.5924(6) 0.3640(5) 0.3739(5) 0.0487(13) Uani d . . . 1 . .
H H3A 0.560688 0.341779 0.470678 0.058 Uiso calc U . R 1 . .
H H3B 0.501437 0.383473 0.341703 0.058 Uiso calc U . R 1 . .
O O5 0.1225(4) 0.9129(5) 0.4774(4) 0.0717(11) Uani d . . . 1 . .
H H5 0.084666 0.976523 0.422242 0.19(5) Uiso calc . . R 1 . .
C C5 0.5659(8) -0.0465(6) 0.6371(7) 0.0794(19) Uani d . . . 1 . .
C C7 0.5849(9) -0.1535(7) 0.5732(9) 0.099(2) Uani d . . . 1 . .
H H7A 0.520103 -0.12467 0.5134 0.148 Uiso calc U . R 1 . .
H H7B 0.556278 -0.241422 0.642381 0.148 Uiso calc U . R 1 . .
H H7C 0.690224 -0.162268 0.523389 0.148 Uiso calc U . R 1 . .
C C6 0.4022(9) -0.0294(9) 0.7162(9) 0.130(4) Uani d . . . 1 . .
H H6A 0.393823 0.037422 0.756988 0.194 Uiso calc U . R 1 . .
H H6B 0.371527 -0.116896 0.785106 0.194 Uiso calc U . R 1 . .
H H6C 0.336509 0.002145 0.656867 0.194 Uiso calc U . R 1 . .
C C8 0.6796(10) -0.0736(7) 0.7188(7) 0.096(2) Uani d . . . 1 . .
H H8A 0.782236 -0.08278 0.663986 0.145 Uiso calc U . R 1 . .
H H8B 0.658185 -0.157645 0.795922 0.145 Uiso calc U . R 1 . .
H H8C 0.670136 0.002525 0.748238 0.145 Uiso calc U . R 1 . .
C C9 0.7512(6) 0.5286(5) 0.3976(6) 0.0587(15) Uani d . . . 1 . .
H H9A 0.840498 0.581491 0.344176 0.07 Uiso calc U . R 1 . .
H H9B 0.671818 0.589364 0.433441 0.07 Uiso calc U . R 1 . .
C C10 0.7940(6) 0.4105(5) 0.5143(5) 0.0562(14) Uani d . . . 1 . .
C C12 0.9657(7) 0.2233(7) 0.6097(6) 0.0653(16) Uani d . . . 1 . .
H H12 1.056859 0.168113 0.596614 0.078 Uiso calc U . R 1 . .
C C11 0.9285(7) 0.3261(6) 0.5009(6) 0.0622(15) Uani d . . . 1 . .
H H11 0.995325 0.339764 0.415516 0.075 Uiso calc U . R 1 . .
C C13 0.8719(6) 0.1990(5) 0.7387(6) 0.0561(14) Uani d . . . 1 . .
C C14 0.7362(7) 0.2819(6) 0.7529(6) 0.0648(16) Uani d . . . 1 . .
H H14 0.669128 0.268 0.838181 0.078 Uiso calc U . R 1 . .
C C15 0.6990(6) 0.3853(6) 0.6416(6) 0.0614(15) Uani d . . . 1 . .
H H15 0.606714 0.439313 0.653808 0.074 Uiso calc U . R 1 . .
C C17 0.9758(8) -0.0400(7) 0.8569(7) 0.0786(19) Uani d . . . 1 . .
H H17 0.996676 -0.057862 0.778037 0.094 Uiso calc U . R 1 . .
C C16 0.9117(6) 0.0890(6) 0.8596(6) 0.0606(15) Uani d . . . 1 . .
C C19 0.9759(9) -0.1183(10) 1.0871(8) 0.099(2) Uani d . . . 1 . .
H H19 0.995958 -0.188631 1.163637 0.119 Uiso calc U . R 1 . .
C C18 1.0091(9) -0.1414(8) 0.9683(9) 0.099(2) Uani d . . . 1 . .
H H18 1.054562 -0.226996 0.964036 0.118 Uiso calc U . R 1 . .
C C20 0.9136(9) 0.0084(10) 1.0914(7) 0.094(2) Uani d . . . 1 . .
H H20 0.893248 0.025892 1.170448 0.113 Uiso calc U . R 1 . .
C C21 0.8806(7) 0.1109(7) 0.9782(7) 0.0751(18) Uani d . . . 1 . .
H H21 0.836311 0.196763 0.982451 0.09 Uiso calc U . R 1 . .
C C22 0.6162(5) 0.6216(5) 0.2100(5) 0.0468(13) Uani d . . . 1 . .
H H22 0.697454 0.685472 0.155172 0.056 Uiso calc U . R 1 . .
C C23 0.5588(6) 0.5906(5) 0.1118(5) 0.0520(14) Uani d . . . 1 . .
C C24 0.6606(7) 0.5720(6) -0.0020(6) 0.0648(16) Uani d . . . 1 . .
H H24 0.764731 0.581262 -0.019565 0.078 Uiso calc U . R 1 . .
C C25 0.6115(9) 0.5404(7) -0.0894(7) 0.0786(19) Uani d . . . 1 . .
H H25 0.682915 0.52879 -0.165176 0.094 Uiso calc U . R 1 . .
C C26 0.4623(9) 0.5257(6) -0.0681(7) 0.0761(18) Uani d . . . 1 . .
H H26 0.430669 0.503153 -0.127765 0.091 Uiso calc U . R 1 . .
C C27 0.3569(8) 0.5446(6) 0.0436(7) 0.0765(19) Uani d . . . 1 . .
H H27 0.253305 0.535212 0.059196 0.092 Uiso calc U . R 1 . .
C C28 0.4041(7) 0.5775(6) 0.1329(6) 0.0663(16) Uani d . . . 1 . .
H H28 0.331864 0.590846 0.207531 0.08 Uiso calc U . R 1 . .
C C29 0.4902(5) 0.6982(5) 0.2894(5) 0.0492(13) Uani d . . . 1 . .
C C30 0.4703(6) 0.8411(5) 0.2340(5) 0.0537(14) Uani d . . . 1 . .
H H30 0.541262 0.887442 0.154558 0.064 Uiso calc U . R 1 . .
C C31 0.3496(6) 0.9190(5) 0.2909(5) 0.0521(13) Uani d . . . 1 . .
C C32 0.2465(6) 0.8452(6) 0.4102(6) 0.0531(14) Uani d . . . 1 . .
C C33 0.2628(6) 0.7013(5) 0.4737(5) 0.0516(14) Uani d . . . 1 . .
C C34 0.3866(6) 0.6325(5) 0.4093(5) 0.0552(14) Uani d . . . 1 . .
H H34 0.40054 0.536625 0.449349 0.066 Uiso calc U . R 1 . .
C C35 0.3359(6) 1.0776(5) 0.2218(6) 0.0620(16) Uani d . . . 1 . .
C C36 0.4734(12) 1.1301(7) 0.1108(14) 0.188(7) Uani d . . . 1 . .
H H36A 0.480121 1.100434 0.038381 0.282 Uiso calc U . R 1 . .
H H36B 0.563627 1.09447 0.142666 0.282 Uiso calc U . R 1 . .
H H36C 0.465957 1.229684 0.079022 0.282 Uiso calc U . R 1 . .
C C37 0.1920(10) 1.1275(9) 0.1766(11) 0.134(4) Uani d . . . 1 . .
H H37A 0.191303 1.225788 0.127678 0.2 Uiso calc U . R 1 . .
H H37B 0.104182 1.107566 0.253844 0.2 Uiso calc U . R 1 . .
H H37C 0.187986 1.081141 0.119285 0.2 Uiso calc U . R 1 . .
C C38 0.3241(13) 1.1484(9) 0.3238(10) 0.138(4) Uani d . . . 1 . .
H H38A 0.417785 1.126879 0.350576 0.207 Uiso calc U . R 1 . .
H H38B 0.239492 1.114643 0.401653 0.207 Uiso calc U . R 1 . .
H H38C 0.307688 1.247061 0.281722 0.207 Uiso calc U . R 1 . .
C C39 0.1513(7) 0.6199(6) 0.6055(6) 0.0656(16) Uani d . . . 1 . .
C C40 -0.0079(8) 0.6366(9) 0.5821(9) 0.107(3) Uani d . . . 1 . .
H H40A -0.046426 0.732222 0.56015 0.161 Uiso calc U . R 1 . .
H H40B -0.077006 0.580605 0.662408 0.161 Uiso calc U . R 1 . .
H H40C 0.000278 0.607485 0.509025 0.161 Uiso calc U . R 1 . .
C C41 0.1416(9) 0.6716(7) 0.7173(6) 0.088(2) Uani d . . . 1 . .
H H41A 0.242717 0.666617 0.727029 0.133 Uiso calc U . R 1 . .
H H41B 0.077217 0.614635 0.800579 0.133 Uiso calc U . R 1 . .
H H41C 0.098591 0.765965 0.694822 0.133 Uiso calc U . R 1 . .
C C42 0.2004(9) 0.4638(7) 0.6562(8) 0.099(3) Uani d . . . 1 . .
H H42A 0.206714 0.426568 0.589036 0.149 Uiso calc U . R 1 . .
H H42B 0.126107 0.417202 0.73795 0.149 Uiso calc U . R 1 . .
H H42C 0.299194 0.450261 0.67329 0.149 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.347(6) ?
O1 N1 . 1.431(5) ?
C1 O2 . 1.199(6) ?
C1 C2 . 1.512(8) ?
N1 C4 . 1.370(7) ?
N1 C3 . 1.461(6) ?
C2 C3 . 1.538(7) ?
C2 C9 . 1.556(8) ?
C2 C22 . 1.573(7) ?
O4 C4 . 1.199(6) ?
C4 O3 . 1.338(7) ?
O3 C5 . 1.491(7) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
O5 C32 . 1.394(6) ?
O5 H5 . 0.82 ?
C5 C6 . 1.503(10) ?
C5 C7 . 1.514(10) ?
C5 C8 . 1.518(10) ?
C7 H7A . 0.96 ?
C7 H7B . 0.96 ?
C7 H7C . 0.96 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
C9 C10 . 1.505(8) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 C15 . 1.367(7) ?
C10 C11 . 1.382(7) ?
C12 C11 . 1.363(8) ?
C12 C13 . 1.378(8) ?
C12 H12 . 0.93 ?
C11 H11 . 0.93 ?
C13 C14 . 1.383(8) ?
C13 C16 . 1.492(8) ?
C14 C15 . 1.384(8) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C17 C18 . 1.363(9) ?
C17 C16 . 1.380(8) ?
C17 H17 . 0.93 ?
C16 C21 . 1.371(8) ?
C19 C20 . 1.359(12) ?
C19 C18 . 1.377(12) ?
C19 H19 . 0.93 ?
C18 H18 . 0.93 ?
C20 C21 . 1.381(10) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C22 C23 . 1.522(7) ?
C22 C29 . 1.529(7) ?
C22 H22 . 0.98 ?
C23 C24 . 1.382(7) ?
C23 C28 . 1.391(8) ?
C24 C25 . 1.369(9) ?
C24 H24 . 0.93 ?
C25 C26 . 1.344(10) ?
C25 H25 . 0.93 ?
C26 C27 . 1.377(9) ?
C26 H26 . 0.93 ?
C27 C28 . 1.385(9) ?
C27 H27 . 0.93 ?
C28 H28 . 0.93 ?
C29 C34 . 1.377(7) ?
C29 C30 . 1.381(7) ?
C30 C31 . 1.387(7) ?
C30 H30 . 0.93 ?
C31 C32 . 1.394(7) ?
C31 C35 . 1.536(7) ?
C32 C33 . 1.397(7) ?
C33 C34 . 1.383(7) ?
C33 C39 . 1.529(7) ?
C34 H34 . 0.93 ?
C35 C36 . 1.475(9) ?
C35 C37 . 1.495(10) ?
C35 C38 . 1.561(11) ?
C36 H36A . 0.96 ?
C36 H36B . 0.96 ?
C36 H36C . 0.96 ?
C37 H37A . 0.96 ?
C37 H37B . 0.96 ?
C37 H37C . 0.96 ?
C38 H38A . 0.96 ?
C38 H38B . 0.96 ?
C38 H38C . 0.96 ?
C39 C41 . 1.525(9) ?
C39 C40 . 1.534(10) ?
C39 C42 . 1.538(9) ?
C40 H40A . 0.96 ?
C40 H40B . 0.96 ?
C40 H40C . 0.96 ?
C41 H41A . 0.96 ?
C41 H41B . 0.96 ?
C41 H41C . 0.96 ?
C42 H42A . 0.96 ?
C42 H42B . 0.96 ?
C42 H42C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 N1 . . 108.6(4) ?
O2 C1 O1 . . 119.3(5) ?
O2 C1 C2 . . 128.6(5) ?
O1 C1 C2 . . 112.1(5) ?
C4 N1 O1 . . 111.3(4) ?
C4 N1 C3 . . 124.7(5) ?
O1 N1 C3 . . 110.9(4) ?
C1 C2 C3 . . 103.0(4) ?
C1 C2 C9 . . 106.3(4) ?
C3 C2 C9 . . 114.6(4) ?
C1 C2 C22 . . 109.3(4) ?
C3 C2 C22 . . 113.9(4) ?
C9 C2 C22 . . 109.2(4) ?
O4 C4 O3 . . 127.9(5) ?
O4 C4 N1 . . 125.5(5) ?
O3 C4 N1 . . 106.4(5) ?
C4 O3 C5 . . 121.0(4) ?
N1 C3 C2 . . 104.6(4) ?
N1 C3 H3A . . 110.8 ?
C2 C3 H3A . . 110.8 ?
N1 C3 H3B . . 110.8 ?
C2 C3 H3B . . 110.8 ?
H3A C3 H3B . . 108.9 ?
C32 O5 H5 . . 109.5 ?
O3 C5 C6 . . 101.3(5) ?
O3 C5 C7 . . 109.4(6) ?
C6 C5 C7 . . 111.2(7) ?
O3 C5 C8 . . 108.5(5) ?
C6 C5 C8 . . 112.5(7) ?
C7 C5 C8 . . 113.1(6) ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C2 . . 116.3(4) ?
C10 C9 H9A . . 108.2 ?
C2 C9 H9A . . 108.2 ?
C10 C9 H9B . . 108.2 ?
C2 C9 H9B . . 108.2 ?
H9A C9 H9B . . 107.4 ?
C15 C10 C11 . . 117.0(5) ?
C15 C10 C9 . . 119.6(5) ?
C11 C10 C9 . . 123.4(5) ?
C11 C12 C13 . . 121.8(5) ?
C11 C12 H12 . . 119.1 ?
C13 C12 H12 . . 119.1 ?
C12 C11 C10 . . 121.6(5) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C12 C13 C14 . . 117.0(5) ?
C12 C13 C16 . . 122.7(5) ?
C14 C13 C16 . . 120.3(5) ?
C13 C14 C15 . . 120.7(5) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C10 C15 C14 . . 121.9(5) ?
C10 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C18 C17 C16 . . 120.9(7) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C21 C16 C17 . . 117.9(5) ?
C21 C16 C13 . . 121.1(5) ?
C17 C16 C13 . . 120.9(5) ?
C20 C19 C18 . . 119.4(7) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C17 C18 C19 . . 120.5(7) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C19 C20 C21 . . 119.8(7) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C16 C21 C20 . . 121.4(6) ?
C16 C21 H21 . . 119.3 ?
C20 C21 H21 . . 119.3 ?
C23 C22 C29 . . 111.4(4) ?
C23 C22 C2 . . 112.1(4) ?
C29 C22 C2 . . 113.3(4) ?
C23 C22 H22 . . 106.5 ?
C29 C22 H22 . . 106.5 ?
C2 C22 H22 . . 106.5 ?
C24 C23 C28 . . 117.2(6) ?
C24 C23 C22 . . 120.6(5) ?
C28 C23 C22 . . 122.1(5) ?
C25 C24 C23 . . 121.4(6) ?
C25 C24 H24 . . 119.3 ?
C23 C24 H24 . . 119.3 ?
C26 C25 C24 . . 121.5(6) ?
C26 C25 H25 . . 119.3 ?
C24 C25 H25 . . 119.3 ?
C25 C26 C27 . . 118.9(7) ?
C25 C26 H26 . . 120.5 ?
C27 C26 H26 . . 120.5 ?
C26 C27 C28 . . 120.5(6) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C27 C28 C23 . . 120.5(6) ?
C27 C28 H28 . . 119.8 ?
C23 C28 H28 . . 119.8 ?
C34 C29 C30 . . 117.2(4) ?
C34 C29 C22 . . 123.8(4) ?
C30 C29 C22 . . 118.8(4) ?
C29 C30 C31 . . 123.3(5) ?
C29 C30 H30 . . 118.4 ?
C31 C30 H30 . . 118.4 ?
C30 C31 C32 . . 116.3(5) ?
C30 C31 C35 . . 119.7(5) ?
C32 C31 C35 . . 123.9(4) ?
O5 C32 C31 . . 121.3(5) ?
O5 C32 C33 . . 115.5(5) ?
C31 C32 C33 . . 123.2(4) ?
C34 C33 C32 . . 116.2(5) ?
C34 C33 C39 . . 120.3(5) ?
C32 C33 C39 . . 123.5(4) ?
C29 C34 C33 . . 123.7(5) ?
C29 C34 H34 . . 118.2 ?
C33 C34 H34 . . 118.2 ?
C36 C35 C37 . . 111.7(8) ?
C36 C35 C31 . . 112.4(5) ?
C37 C35 C31 . . 111.8(6) ?
C36 C35 C38 . . 104.9(8) ?
C37 C35 C38 . . 105.4(7) ?
C31 C35 C38 . . 110.1(5) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C41 C39 C33 . . 110.9(5) ?
C41 C39 C40 . . 110.1(6) ?
C33 C39 C40 . . 108.8(5) ?
C41 C39 C42 . . 106.7(6) ?
C33 C39 C42 . . 112.6(5) ?
C40 C39 C42 . . 107.7(6) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?




_publcif_funding_html            
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
