# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_7et_200K
_database_code_depnum_ccdc_archive 'CCDC 2017881'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Department of Solid State Chemistry, University of Chemistry and Technology, Prague,
Czech Republic
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   12.9369(5)
_cell_length_b                   17.1825(6)
_cell_length_c                   17.9062(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.0980(16)
_cell_angle_gamma                90
_cell_volume                     3891.9(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C43 H53 N1 O6'
_chemical_formula_moiety         'C41 H47 N O5, C2 H6 O'
_chemical_compound_source        .
_chemical_formula_weight         679.90


_cell_measurement_reflns_used    162
_cell_measurement_theta_min      12
_cell_measurement_theta_max      51
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_max          0.239

_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464.003
_exptl_absorpt_coefficient_mu    0.606

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            41025
_diffrn_reflns_av_unetI/netI     0.089
_reflns_number_total             7130
_diffrn_reflns_av_R_equivalents  0.056


_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         68.398
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        68.398
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   3.25
_oxford_diffrn_Wilson_scale      92.96

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.32


_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     142
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7130
_oxford_refine_ls_R_factor_ref   0.0771
_refine_ls_wR_factor_ref         0.1082
_refine_ls_goodness_of_fit_ref   1.4217
_refine_ls_shift/su_max          0.0382916
_refine_ls_shift/su_mean         0.0010503

_oxford_reflns_number_all        7130
_refine_ls_R_factor_all          0.0771
_refine_ls_wR_factor_all         0.1082

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6187
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_gt          0.1038


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.48 1.53 0.301 0.190E-01 
;

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.7981(2) 0.94716(15) 0.35645(16) 0.0413 1.0000 Uani . . . . . .
C2 C 0.8593(2) 0.90158(16) 0.30728(17) 0.0453 1.0000 Uani . . . . . .
C3 C 0.8828(2) 0.81963(16) 0.33704(15) 0.0377 1.0000 Uani . . . . . .
C4 C 0.9554(2) 0.80724(16) 0.40565(16) 0.0417 1.0000 Uani . . . . . .
C5 C 0.9778(2) 0.73372(16) 0.43344(16) 0.0414 1.0000 Uani . . . . . .
C6 C 0.92056(19) 0.67066(14) 0.39828(14) 0.0317 1.0000 Uani D . . . . .
C7 C 0.84265(18) 0.68101(14) 0.33149(13) 0.0295 1.0000 Uani . . . . . .
C8 C 0.76879(19) 0.61506(14) 0.30060(13) 0.0317 1.0000 Uani . . . . . .
C9 C 0.70922(19) 0.59458(13) 0.36225(14) 0.0307 1.0000 Uani . . . . . .
C10 C 0.7630(2) 0.55746(14) 0.42840(14) 0.0321 1.0000 Uani D . . . . .
C11 C 0.7121(2) 0.53746(15) 0.48599(15) 0.0385 1.0000 Uani . . . . . .
C12 C 0.6089(2) 0.56136(15) 0.48174(16) 0.0406 1.0000 Uani . . . . . .
C13 C 0.5544(2) 0.60542(14) 0.42013(15) 0.0352 1.0000 Uani . . . . . .
C14 C 0.4551(2) 0.64956(16) 0.42590(16) 0.0412 1.0000 Uani . . . . . .
C15 C 0.4906(2) 0.72797(16) 0.46331(15) 0.0365 1.0000 Uani . . . . . .
C16 C 0.5486(2) 0.72958(17) 0.53866(15) 0.0444 1.0000 Uani . . . . . .
C17 C 0.5950(2) 0.79715(18) 0.57068(16) 0.0484 1.0000 Uani . . . . . .
C18 C 0.5863(2) 0.86428(16) 0.52810(15) 0.0422 1.0000 Uani . . . . . .
C19 C 0.5278(2) 0.86603(15) 0.45307(14) 0.0352 1.0000 Uani . . . . . .
C20 C 0.5253(2) 0.93987(15) 0.40637(15) 0.0395 1.0000 Uani . . . . . .
C21 C 0.6350(2) 0.96694(15) 0.40241(15) 0.0400 1.0000 Uani . . . . . .
C22 C 0.6843(3) 1.02716(16) 0.44863(17) 0.0488 1.0000 Uani . . . . . .
C23 C 0.7879(3) 1.04657(17) 0.44953(19) 0.0549 1.0000 Uani . . . . . .
C24 C 0.8448(3) 1.00669(17) 0.40487(18) 0.0508 1.0000 Uani . . . . . .
C25 C 0.6928(2) 0.92903(14) 0.35586(14) 0.0359 1.0000 Uani . . . . . .
C26 C 0.47711(19) 0.79769(15) 0.42297(14) 0.0340 1.0000 Uani . . . . . .
C27 C 0.60429(19) 0.61685(13) 0.35865(14) 0.0312 1.0000 Uani . . . . . .
C28 C 0.83231(18) 0.75470(15) 0.29892(12) 0.0324 1.0000 Uani D . . . . .
C29 C 0.9502(2) 0.59336(16) 0.43100(15) 0.0273 0.911(3) Uani D U P 2 1 .
N30 N 0.87478(18) 0.54160(15) 0.43754(14) 0.0285 0.911(3) Uani D U P 2 1 .
O31 O 1.04513(14) 0.57625(11) 0.45291(11) 0.0370 0.911(3) Uani . U P 2 1 .
C129 C 0.8454(14) 0.5201(13) 0.4503(16) 0.0274 0.089(3) Uani D U P 2 2 .
N130 N 0.917(2) 0.5700(13) 0.4337(17) 0.0283 0.089(3) Uani D U P 2 2 .
O131 O 0.8742(14) 0.4599(10) 0.4872(11) 0.0369 0.089(3) Uani D U P 2 2 .
O32 O 0.64455(14) 0.86981(10) 0.30883(10) 0.0364 1.0000 Uani . . . . . .
C33 C 0.5869(2) 0.89819(16) 0.23640(15) 0.0427 1.0000 Uani . . . . . .
C34 C 0.5223(2) 0.83260(17) 0.19527(15) 0.0451 1.0000 Uani . . . . . .
C35 C 0.4515(3) 0.8607(2) 0.12112(17) 0.0657 1.0000 Uani . . . . . .
O36 O 0.41354(14) 0.79948(11) 0.34999(10) 0.0390 1.0000 Uani . . . . . .
C37 C 0.3074(2) 0.8207(2) 0.34974(16) 0.0497 1.0000 Uani . . . . . .
C38 C 0.2505(3) 0.8330(3) 0.26801(19) 0.0738 1.0000 Uani . . . . . .
C39 C 0.1378(3) 0.8589(3) 0.2628(3) 0.1075 1.0000 Uani . . . . . .
O40 O 0.55109(13) 0.65455(10) 0.29382(10) 0.0370 1.0000 Uani D . . . . .
C41 C 0.4853(3) 0.60007(18) 0.24293(17) 0.0466 0.893(7) Uani D U P 4 1 .
C42 C 0.4340(4) 0.6413(2) 0.1708(2) 0.0611 0.893(7) Uani D U P 4 1 .
C43 C 0.3643(4) 0.5846(4) 0.1166(3) 0.0761 0.893(7) Uani D U P 4 1 .
C141 C 0.4469(9) 0.636(2) 0.2515(11) 0.0480 0.107(7) Uani D U P 4 2 .
C142 C 0.457(2) 0.616(3) 0.1720(13) 0.0616 0.107(7) Uani D U P 4 2 .
C143 C 0.346(3) 0.603(5) 0.123(2) 0.0762 0.107(7) Uani D U P 4 2 .
O44 O 0.7726(2) 0.7631(3) 0.22555(11) 0.0366 0.877(4) Uani D U P 3 1 .
C45 C 0.8279(3) 0.7335(2) 0.16907(16) 0.0455 0.877(4) Uani D U P 3 1 .
C46 C 0.7680(3) 0.75567(19) 0.09090(17) 0.0505 0.877(4) Uani D U P 3 1 .
C47 C 0.7687(3) 0.8436(2) 0.0776(2) 0.0616 0.877(4) Uani D U P 3 1 .
O144 O 0.7530(13) 0.770(3) 0.2352(6) 0.0366 0.123(4) Uani D U P 3 2 .
C145 C 0.7978(15) 0.7588(18) 0.1688(7) 0.0466 0.123(4) Uani D U P 3 2 .
C146 C 0.7148(15) 0.7735(18) 0.0982(7) 0.0511 0.123(4) Uani D U P 3 2 .
C147 C 0.766(2) 0.7621(17) 0.0287(9) 0.0612 0.123(4) Uani D U P 3 2 .
O901 O 1.1878(15) 0.6217(13) 0.3706(7) 0.0884 0.528(10) Uani D U P 1 1 .
C902 C 1.1773(7) 0.5873(10) 0.2988(6) 0.1249 0.528(10) Uani D U P 1 1 .
C903 C 1.0694(7) 0.6000(7) 0.2512(5) 0.0882 0.528(10) Uani D U P 1 1 .
O904 O 1.197(2) 0.6366(18) 0.3691(10) 0.0836 0.363(9) Uani D U P 1 2 .
C905 C 1.1410(14) 0.6350(10) 0.2937(8) 0.1103 0.363(9) Uani D U P 1 2 .
C906 C 1.1637(16) 0.5612(9) 0.2555(9) 0.1162 0.363(9) Uani D U P 1 2 .
O907 O 0.799(3) 0.424(3) 0.644(2) 0.0969 0.108(9) Uani D U P 1 3 .
C908 C 0.891(3) 0.390(3) 0.6861(19) 0.1172 0.108(9) Uani D U P 1 3 .
C909 C 0.916(4) 0.423(4) 0.7650(18) 0.0812 0.108(9) Uani D U P 1 3 .
H21 H 0.9241 0.9276 0.3072 0.0543 1.0000 Uiso R . . . . .
H22 H 0.8186 0.8991 0.2566 0.0543 1.0000 Uiso R . . . . .
H41 H 0.9899 0.8505 0.4332 0.0497 1.0000 Uiso R . . . . .
H51 H 1.0326 0.7258 0.4772 0.0496 1.0000 Uiso R . . . . .
H81 H 0.8081 0.5714 0.2896 0.0383 1.0000 Uiso R . . . . .
H82 H 0.7209 0.6310 0.2555 0.0383 1.0000 Uiso R . . . . .
H111 H 0.7476 0.5076 0.5283 0.0462 1.0000 Uiso R . . . . .
H121 H 0.5741 0.5473 0.5215 0.0483 1.0000 Uiso R . . . . .
H141 H 0.4159 0.6214 0.4563 0.0490 1.0000 Uiso R . . . . .
H142 H 0.4125 0.6576 0.3764 0.0490 1.0000 Uiso R . . . . .
H161 H 0.5560 0.6832 0.5681 0.0539 1.0000 Uiso R . . . . .
H171 H 0.6328 0.7974 0.6223 0.0576 1.0000 Uiso R . . . . .
H181 H 0.6209 0.9102 0.5500 0.0507 1.0000 Uiso R . . . . .
H201 H 0.4911 0.9796 0.4291 0.0469 1.0000 Uiso R . . . . .
H202 H 0.4867 0.9301 0.3560 0.0469 1.0000 Uiso R . . . . .
H221 H 0.6461 1.0550 0.4799 0.0576 1.0000 Uiso R . . . . .
H231 H 0.8204 1.0878 0.4813 0.0664 1.0000 Uiso R . . . . .
H241 H 0.9166 1.0200 0.4070 0.0603 1.0000 Uiso R . . . . .
H331 H 0.6351 0.9163 0.2069 0.0507 1.0000 Uiso R . . . . .
H332 H 0.5418 0.9396 0.2443 0.0507 1.0000 Uiso R . . . . .
H341 H 0.5684 0.7934 0.1839 0.0538 1.0000 Uiso R . . . . .
H342 H 0.4794 0.8116 0.2274 0.0538 1.0000 Uiso R . . . . .
H351 H 0.4115 0.8181 0.0964 0.0779 1.0000 Uiso R . . . . .
H352 H 0.4940 0.8815 0.0886 0.0779 1.0000 Uiso R . . . . .
H353 H 0.4050 0.8998 0.1321 0.0779 1.0000 Uiso R . . . . .
H371 H 0.3061 0.8672 0.3781 0.0600 1.0000 Uiso R . . . . .
H372 H 0.2738 0.7801 0.3718 0.0600 1.0000 Uiso R . . . . .
H381 H 0.2868 0.8720 0.2459 0.0873 1.0000 Uiso R . . . . .
H382 H 0.2507 0.7857 0.2406 0.0873 1.0000 Uiso R . . . . .
H391 H 0.1046 0.8663 0.2107 0.1262 1.0000 Uiso R . . . . .
H392 H 0.1370 0.9064 0.2898 0.1262 1.0000 Uiso R . . . . .
H393 H 0.1009 0.8201 0.2845 0.1262 1.0000 Uiso R . . . . .
H9021 H 1.2300 0.6072 0.2742 0.1586 0.528(10) Uiso R . P 1 1 .
H9022 H 1.1866 0.5328 0.3058 0.1586 0.528(10) Uiso R . P 1 1 .
H9031 H 1.0642 0.5753 0.2031 0.1435 0.528(10) Uiso R . P 1 1 .
H9032 H 1.0598 0.6545 0.2439 0.1435 0.528(10) Uiso R . P 1 1 .
H9033 H 1.0164 0.5800 0.2755 0.1435 0.528(10) Uiso R . P 1 1 .
H9051 H 1.1727 0.6740 0.2682 0.1283 0.363(9) Uiso R . P 1 2 .
H9052 H 1.0696 0.6487 0.2927 0.1283 0.363(9) Uiso R . P 1 2 .
H9061 H 1.1262 0.5652 0.2040 0.1784 0.363(9) Uiso R . P 1 2 .
H9062 H 1.2351 0.5476 0.2565 0.1784 0.363(9) Uiso R . P 1 2 .
H9063 H 1.1320 0.5223 0.2810 0.1784 0.363(9) Uiso R . P 1 2 .
H301 H 0.8992(14) 0.5031(13) 0.4689(14) 0.0326(19) 0.911(3) Uiso D . P 2 1 .
H1301 H 0.9843 0.5459 0.4403 0.0329 0.089(3) Uiso DR . P 2 2 .
H9011 H 1.1445 0.6093 0.3960 0.1245 0.528(10) Uiso DR . P 1 1 .
H9041 H 1.1539 0.6193 0.3924 0.0940 0.363(9) Uiso DR . P 1 2 .
H451 H 0.8957 0.7572 0.1772 0.0620 0.877(4) Uiso R . P 3 1 .
H452 H 0.8357 0.6786 0.1731 0.0620 0.877(4) Uiso R . P 3 1 .
H461 H 0.7980 0.7302 0.0534 0.0643 0.877(4) Uiso R . P 3 1 .
H462 H 0.6969 0.7392 0.0864 0.0643 0.877(4) Uiso R . P 3 1 .
H471 H 0.7290 0.8557 0.0281 0.0766 0.877(4) Uiso R . P 3 1 .
H472 H 0.8397 0.8604 0.0819 0.0766 0.877(4) Uiso R . P 3 1 .
H473 H 0.7386 0.8693 0.1149 0.0766 0.877(4) Uiso R . P 3 1 .
H1451 H 0.8585 0.7898 0.1684 0.0602 0.123(4) Uiso R . P 3 2 .
H1452 H 0.8178 0.7056 0.1745 0.0602 0.123(4) Uiso R . P 3 2 .
H1461 H 0.6751 0.8192 0.1023 0.0601 0.123(4) Uiso R . P 3 2 .
H1462 H 0.6686 0.7300 0.0889 0.0601 0.123(4) Uiso R . P 3 2 .
H1471 H 0.7173 0.7700 -0.0184 0.0724 0.123(4) Uiso R . P 3 2 .
H1472 H 0.8122 0.8054 0.0390 0.0724 0.123(4) Uiso R . P 3 2 .
H1473 H 0.8057 0.7162 0.0256 0.0724 0.123(4) Uiso R . P 3 2 .
H411 H 0.5275 0.5584 0.2312 0.0563 0.893(7) Uiso R . P 4 1 .
H412 H 0.4322 0.5801 0.2672 0.0563 0.893(7) Uiso R . P 4 1 .
H421 H 0.4872 0.6616 0.1469 0.0739 0.893(7) Uiso R . P 4 1 .
H422 H 0.3914 0.6827 0.1826 0.0739 0.893(7) Uiso R . P 4 1 .
H431 H 0.3323 0.6111 0.0710 0.0897 0.893(7) Uiso R . P 4 1 .
H432 H 0.4067 0.5432 0.1046 0.0897 0.893(7) Uiso R . P 4 1 .
H433 H 0.3109 0.5643 0.1403 0.0897 0.893(7) Uiso R . P 4 1 .
H1411 H 0.4051 0.6818 0.2503 0.0582 0.107(7) Uiso R . P 4 2 .
H1412 H 0.4164 0.5952 0.2752 0.0582 0.107(7) Uiso R . P 4 2 .
H1421 H 0.4887 0.6567 0.1488 0.0738 0.107(7) Uiso R . P 4 2 .
H1422 H 0.4983 0.5700 0.1735 0.0738 0.107(7) Uiso R . P 4 2 .
H1431 H 0.3491 0.5881 0.0722 0.0897 0.107(7) Uiso R . P 4 2 .
H1432 H 0.3045 0.6487 0.1214 0.0897 0.107(7) Uiso R . P 4 2 .
H1433 H 0.3141 0.5620 0.1461 0.0897 0.107(7) Uiso R . P 4 2 .
H9081 H 0.9448 0.4176 0.6685 0.1334 0.108(9) Uiso R . P 1 3 .
H9082 H 0.8971 0.3359 0.6760 0.1334 0.108(9) Uiso R . P 1 3 .
H9091 H 0.9831 0.4051 0.7907 0.0975 0.108(9) Uiso R . P 1 3 .
H9092 H 0.9097 0.4773 0.7751 0.0975 0.108(9) Uiso R . P 1 3 .
H9093 H 0.8620 0.3955 0.7826 0.0975 0.108(9) Uiso R . P 1 3 .
H9071 H 0.8188 0.4307 0.6042 0.1158 0.108(9) Uiso R . P 1 3 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11058(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.519(4) yes
C1 . C24 . 1.394(4) yes
C1 . C25 . 1.395(4) yes
C2 . C3 . 1.514(4) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.398(4) yes
C3 . C28 . 1.396(4) yes
C4 . C5 . 1.366(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.405(3) yes
C6 . C29 . 1.470(4) yes
C6 . C7 . 1.405(3) yes
C6 . N130 . 1.846(18) yes
C7 . C8 . 1.511(3) yes
C7 . C28 . 1.389(3) yes
C8 . C9 . 1.514(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.396(3) yes
C9 . C27 . 1.399(3) yes
C10 . C11 . 1.379(4) yes
C10 . N30 . 1.446(3) yes
C10 . C11 . 1.379(4) yes
C10 . C129 . 1.235(15) yes
C11 . C12 . 1.383(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.400(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.514(4) yes
C13 . C27 . 1.401(4) yes
C14 . C15 . 1.532(4) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.400(4) yes
C15 . C26 . 1.391(4) yes
C16 . C17 . 1.376(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.374(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.397(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.516(4) yes
C19 . C26 . 1.397(4) yes
C20 . C21 . 1.509(4) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.393(4) yes
C21 . C25 . 1.393(4) yes
C22 . C23 . 1.378(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.377(5) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O32 . 1.383(3) yes
C26 . O36 . 1.391(3) yes
C27 . O40 . 1.381(3) yes
C28 . O44 . 1.385(3) yes
C28 . O144 . 1.389(5) yes
C29 . N30 . 1.343(3) yes
C29 . O31 . 1.243(3) yes
N30 . H301 . 0.882(17) no
C129 . N130 . 1.340(5) yes
C129 . O131 . 1.242(5) yes
N130 . H1301 . 0.950 no
O32 . C33 . 1.439(3) yes
C33 . C34 . 1.501(4) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.524(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O36 . C37 . 1.420(3) yes
C37 . C38 . 1.509(4) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . C39 . 1.508(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
O40 . C41 . 1.451(3) yes
O40 . C141 . 1.435(5) yes
C41 . C42 . 1.501(3) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . C43 . 1.528(4) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C141 . C142 . 1.499(5) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C142 . C143 . 1.539(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
O44 . C45 . 1.448(3) yes
C45 . C46 . 1.500(3) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . C47 . 1.530(4) yes
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
O144 . C145 . 1.439(5) yes
C145 . C146 . 1.499(5) yes
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C146 . C147 . 1.539(5) yes
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
O901 . C902 . 1.396(5) yes
O901 . H9011 . 0.820 no
C902 . C903 . 1.492(5) yes
C902 . H9021 . 0.950 no
C902 . H9022 . 0.950 no
C903 . H9031 . 0.950 no
C903 . H9032 . 0.950 no
C903 . H9033 . 0.950 no
O904 . C905 . 1.393(5) yes
O904 . H9041 . 0.820 no
C905 . C906 . 1.499(5) yes
C905 . H9051 . 0.950 no
C905 . H9052 . 0.950 no
C906 . H9061 . 0.950 no
C906 . H9062 . 0.950 no
C906 . H9063 . 0.950 no
O907 . C908 . 1.390(5) yes
O907 . H9071 . 0.820 no
C908 . C909 . 1.498(5) yes
C908 . H9081 . 0.950 no
C908 . H9082 . 0.950 no
C909 . H9091 . 0.950 no
C909 . H9092 . 0.950 no
C909 . H9093 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 121.9(3) yes
C2 . C1 . C25 . 120.5(2) yes
C24 . C1 . C25 . 117.6(3) yes
C1 . C2 . C3 . 111.5(2) yes
C1 . C2 . H21 . 109.0 no
C3 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 108.9 no
C3 . C2 . H22 . 109.0 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 120.0(3) yes
C2 . C3 . C28 . 122.2(2) yes
C4 . C3 . C28 . 117.9(2) yes
C3 . C4 . C5 . 120.9(3) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 120.3(2) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.5(2) yes
C5 . C6 . C29 . 117.1(2) yes
C7 . C6 . C29 . 122.3(2) yes
C5 . C6 . C7 . 120.5(2) yes
C5 . C6 . N130 . 128.7(10) yes
C7 . C6 . N130 . 110.2(9) yes
C6 . C7 . C8 . 120.2(2) yes
C6 . C7 . C28 . 117.5(2) yes
C8 . C7 . C28 . 122.2(2) yes
C7 . C8 . C9 . 106.67(19) yes
C7 . C8 . H81 . 110.1 no
C9 . C8 . H81 . 110.1 no
C7 . C8 . H82 . 110.2 no
C9 . C8 . H82 . 110.2 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 119.0(2) yes
C8 . C9 . C27 . 122.7(2) yes
C10 . C9 . C27 . 118.1(2) yes
C9 . C10 . C11 . 121.1(2) yes
C9 . C10 . N30 . 119.4(2) yes
C11 . C10 . N30 . 119.4(2) yes
C9 . C10 . C11 . 121.1(2) yes
C9 . C10 . C129 . 138.6(13) yes
C11 . C10 . C129 . 98.5(12) yes
C10 . C11 . C12 . 119.5(2) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.3 no
C11 . C12 . C13 . 121.6(2) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.7(2) yes
C12 . C13 . C27 . 117.1(2) yes
C14 . C13 . C27 . 121.4(2) yes
C13 . C14 . C15 . 106.8(2) yes
C13 . C14 . H141 . 110.2 no
C15 . C14 . H141 . 110.2 no
C13 . C14 . H142 . 110.1 no
C15 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 119.3(2) yes
C14 . C15 . C26 . 122.5(2) yes
C16 . C15 . C26 . 117.9(2) yes
C15 . C16 . C17 . 121.1(3) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 121.1(3) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 119.5(2) yes
C18 . C19 . C26 . 117.9(2) yes
C20 . C19 . C26 . 122.5(2) yes
C19 . C20 . C21 . 111.9(2) yes
C19 . C20 . H201 . 108.9 no
C21 . C20 . H201 . 109.0 no
C19 . C20 . H202 . 108.8 no
C21 . C20 . H202 . 108.8 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 121.2(3) yes
C20 . C21 . C25 . 120.8(2) yes
C22 . C21 . C25 . 117.8(3) yes
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.6(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.7 no
C1 . C24 . C23 . 120.8(3) yes
C1 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.6 no
C1 . C25 . C21 . 122.5(2) yes
C1 . C25 . O32 . 118.9(2) yes
C21 . C25 . O32 . 118.6(2) yes
C19 . C26 . C15 . 121.7(2) yes
C19 . C26 . O36 . 118.8(2) yes
C15 . C26 . O36 . 119.5(2) yes
C13 . C27 . C9 . 121.8(2) yes
C13 . C27 . O40 . 119.7(2) yes
C9 . C27 . O40 . 118.4(2) yes
C3 . C28 . C7 . 122.0(2) yes
C3 . C28 . O44 . 119.4(3) yes
C7 . C28 . O44 . 118.6(3) yes
C3 . C28 . C7 . 122.0(2) yes
C3 . C28 . O144 . 116.3(19) yes
C7 . C28 . O144 . 120.2(20) yes
C6 . C29 . N30 . 119.9(2) yes
C6 . C29 . O31 . 119.8(3) yes
N30 . C29 . O31 . 120.2(2) yes
C10 . N30 . C29 . 126.3(2) yes
C10 . N30 . H301 . 115.5(12) no
C29 . N30 . H301 . 112.4(12) no
C10 . C129 . N130 . 100.8(15) yes
C10 . C129 . O131 . 138.1(18) yes
N130 . C129 . O131 . 120.5(9) yes
C129 . N130 . C6 . 138.1(16) yes
C129 . N130 . H1301 . 110.6 no
C6 . N130 . H1301 . 111.2 no
C25 . O32 . C33 . 112.44(19) yes
O32 . C33 . C34 . 108.5(2) yes
O32 . C33 . H331 . 109.6 no
C34 . C33 . H331 . 109.6 no
O32 . C33 . H332 . 109.8 no
C34 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.2(3) yes
C33 . C34 . H341 . 109.2 no
C35 . C34 . H341 . 109.1 no
C33 . C34 . H342 . 108.9 no
C35 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . H351 . 109.4 no
C34 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C26 . O36 . C37 . 112.9(2) yes
O36 . C37 . C38 . 108.3(2) yes
O36 . C37 . H371 . 109.9 no
C38 . C37 . H371 . 109.9 no
O36 . C37 . H372 . 109.7 no
C38 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . C39 . 111.7(3) yes
C37 . C38 . H381 . 108.7 no
C39 . C38 . H381 . 108.8 no
C37 . C38 . H382 . 109.1 no
C39 . C38 . H382 . 109.0 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . H391 . 109.5 no
C38 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C27 . O40 . C41 . 110.41(19) yes
C27 . O40 . C141 . 126.0(13) yes
O40 . C41 . C42 . 109.3(2) yes
O40 . C41 . H411 . 109.6 no
C42 . C41 . H411 . 109.7 no
O40 . C41 . H412 . 109.3 no
C42 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.9(3) yes
C41 . C42 . H421 . 109.3 no
C43 . C42 . H421 . 109.6 no
C41 . C42 . H422 . 109.5 no
C43 . C42 . H422 . 109.1 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . H431 . 109.4 no
C42 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.7 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
O40 . C141 . C142 . 107.1(9) yes
O40 . C141 . H1411 . 107.4 no
C142 . C141 . H1411 . 109.4 no
O40 . C141 . H1412 . 111.1 no
C142 . C141 . H1412 . 112.3 no
H1411 . C141 . H1412 . 109.5 no
C141 . C142 . C143 . 108.7(10) yes
C141 . C142 . H1421 . 112.0 no
C143 . C142 . H1421 . 107.3 no
C141 . C142 . H1422 . 109.0 no
C143 . C142 . H1422 . 110.3 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . H1431 . 111.0 no
C142 . C143 . H1432 . 110.2 no
H1431 . C143 . H1432 . 109.5 no
C142 . C143 . H1433 . 107.2 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C28 . O44 . C45 . 111.5(2) yes
O44 . C45 . C46 . 109.2(3) yes
O44 . C45 . H451 . 108.5 no
C46 . C45 . H451 . 108.3 no
O44 . C45 . H452 . 110.9 no
C46 . C45 . H452 . 110.4 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C47 . 112.2(3) yes
C45 . C46 . H461 . 109.6 no
C47 . C46 . H461 . 109.2 no
C45 . C46 . H462 . 107.8 no
C47 . C46 . H462 . 108.6 no
H461 . C46 . H462 . 109.5 no
C46 . C47 . H471 . 110.0 no
C46 . C47 . H472 . 108.9 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C28 . O144 . C145 . 107.4(8) yes
O144 . C145 . C146 . 109.5(8) yes
O144 . C145 . H1451 . 114.3 no
C146 . C145 . H1451 . 110.2 no
O144 . C145 . H1452 . 100.6 no
C146 . C145 . H1452 . 112.5 no
H1451 . C145 . H1452 . 109.5 no
C145 . C146 . C147 . 108.0(8) yes
C145 . C146 . H1461 . 112.2 no
C147 . C146 . H1461 . 119.9 no
C145 . C146 . H1462 . 109.2 no
C147 . C146 . H1462 . 96.8 no
H1461 . C146 . H1462 . 109.5 no
C146 . C147 . H1471 . 112.6 no
C146 . C147 . H1472 . 95.9 no
H1471 . C147 . H1472 . 109.5 no
C146 . C147 . H1473 . 118.8 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C902 . O901 . H9011 . 117.1 no
O901 . C902 . C903 . 111.4(7) yes
O901 . C902 . H9021 . 109.6 no
C903 . C902 . H9021 . 111.0 no
O901 . C902 . H9022 . 108.1 no
C903 . C902 . H9022 . 107.3 no
H9021 . C902 . H9022 . 109.5 no
C902 . C903 . H9031 . 109.4 no
C902 . C903 . H9032 . 107.6 no
H9031 . C903 . H9032 . 109.5 no
C902 . C903 . H9033 . 111.4 no
H9031 . C903 . H9033 . 109.5 no
H9032 . C903 . H9033 . 109.5 no
C905 . O904 . H9041 . 102.4 no
O904 . C905 . C906 . 110.2(9) yes
O904 . C905 . H9051 . 105.3 no
C906 . C905 . H9051 . 103.4 no
O904 . C905 . H9052 . 108.7 no
C906 . C905 . H9052 . 118.9 no
H9051 . C905 . H9052 . 109.5 no
C905 . C906 . H9061 . 105.7 no
C905 . C906 . H9062 . 118.9 no
H9061 . C906 . H9062 . 109.5 no
C905 . C906 . H9063 . 103.4 no
H9061 . C906 . H9063 . 109.5 no
H9062 . C906 . H9063 . 109.5 no
C908 . O907 . H9071 . 98.5 no
O907 . C908 . C909 . 109.4(10) yes
O907 . C908 . H9081 . 102.3 no
C909 . C908 . H9081 . 95.4 no
O907 . C908 . H9082 . 113.7 no
C909 . C908 . H9082 . 123.1 no
H9081 . C908 . H9082 . 109.5 no
C908 . C909 . H9091 . 108.8 no
C908 . C909 . H9092 . 123.0 no
H9091 . C909 . H9092 . 109.5 no
C908 . C909 . H9093 . 95.3 no
H9091 . C909 . H9093 . 109.5 no
H9092 . C909 . H9093 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O907 . 167 0.95 2.50 3.436(12) yes
C14 . H142 . C141 . 131 0.95 2.40 3.110(12) yes
C34 . H341 . O144 . 131 0.95 2.41 3.114(12) yes
C34 . H342 . O36 . 155 0.95 2.52 3.408(3) yes
N30 . H301 . O31 2_766 175(3) 0.882 1.979 2.858(12) yes
N130 . H1301 . O131 2_766 142 0.95 2.01 2.822(12) yes
O901 . H9011 . O31 . 177 0.82 1.89 2.707(12) yes
O901 . H9011 . O131 2_766 143 0.82 2.46 3.153(12) yes
O904 . H9011 . O31 . 170 1.03 1.89 2.903(12) yes
O904 . H9011 . O131 2_766 144 1.03 2.46 3.348(12) yes
O904 . H9041 . O31 . 179 0.82 2.08 2.903(12) yes
O907 . H9071 . O31 2_766 145 0.82 2.22 2.925(12) yes
O907 . H9071 . O131 . 176 0.82 2.40 3.223(12) yes


####################################################################### 
# 
# 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_7et_250K
_database_code_depnum_ccdc_archive 'CCDC 2017882'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Department of Solid State Chemistry, University of Chemistry and Technology, Prague,
Czech Republic
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   13.1917(4)
_cell_length_b                   16.8403(5)
_cell_length_c                   18.4369(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.3131(12)
_cell_angle_gamma                90
_cell_volume                     3930.9(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C43 H53 N1 O6'
_chemical_formula_moiety         'C41 H47 N O5, C2 H6 O'
_chemical_compound_source        .
_chemical_formula_weight         679.90


_cell_measurement_reflns_used    114
_cell_measurement_theta_min      13
_cell_measurement_theta_max      49
_cell_measurement_temperature    250

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.247
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_max          0.379

_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464.001
_exptl_absorpt_coefficient_mu    0.600

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.86
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      250
_diffrn_ambient_pressure         101
_diffrn_reflns_number            59374
_diffrn_reflns_av_unetI/netI     0.057
_reflns_number_total             7199
_diffrn_reflns_av_R_equivalents  0.037


_diffrn_reflns_theta_min         3.623
_diffrn_reflns_theta_max         68.391
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        68.391
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   4.33
_oxford_diffrn_Wilson_scale      81.95

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.58


_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     119
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7199
_oxford_refine_ls_R_factor_ref   0.0728
_refine_ls_wR_factor_ref         0.1711
_refine_ls_goodness_of_fit_ref   1.3955
_refine_ls_shift/su_max          0.0351407
_refine_ls_shift/su_mean         0.0012279

_oxford_reflns_number_all        7199
_refine_ls_R_factor_all          0.0728
_refine_ls_wR_factor_all         0.1711

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6178
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_gt          0.1672


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.29 4.21 1.23 0.160 0.743E-02 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.71402(19) 0.96022(13) 0.63637(13) 0.0562 1.0000 Uani . . . . . .
C2 C 0.6533(2) 0.91619(14) 0.68258(15) 0.0628 1.0000 Uani . . . . . .
C3 C 0.62731(17) 0.83145(13) 0.65503(13) 0.0516 1.0000 Uani . . . . . .
C4 C 0.55106(18) 0.81770(14) 0.58657(14) 0.0584 1.0000 Uani . . . . . .
C5 C 0.52668(16) 0.74207(14) 0.56018(13) 0.0558 1.0000 Uani . . . . . .
C6 C 0.58450(15) 0.67788(12) 0.59806(11) 0.0464 1.0000 Uani . . . . . .
C7 C 0.66518(15) 0.68956(12) 0.66567(10) 0.0434 1.0000 Uani . . . . . .
C8 C 0.73807(16) 0.62250(12) 0.70018(11) 0.0480 1.0000 Uani . . . . . .
C9 C 0.79391(15) 0.59699(11) 0.64297(11) 0.0432 1.0000 Uani . . . . . .
C10 C 0.73654(16) 0.55653(11) 0.57790(12) 0.0462 1.0000 Uani . . . . . .
C11 C 0.78454(17) 0.53114(12) 0.52479(13) 0.0541 1.0000 Uani . . . . . .
C12 C 0.88695(18) 0.55448(13) 0.53060(13) 0.0565 1.0000 Uani . . . . . .
C13 C 0.94371(15) 0.60265(12) 0.59013(12) 0.0486 1.0000 Uani . . . . . .
C14 C 1.04129(17) 0.64737(13) 0.58448(14) 0.0547 1.0000 Uani . . . . . .
C15 C 1.00318(16) 0.72633(13) 0.54566(12) 0.0487 1.0000 Uani . . . . . .
C16 C 0.9376(2) 0.72624(15) 0.47143(14) 0.0628 1.0000 Uani . . . . . .
C17 C 0.8913(2) 0.79533(16) 0.43753(14) 0.0683 1.0000 Uani . . . . . .
C18 C 0.90661(19) 0.86512(14) 0.47781(13) 0.0591 1.0000 Uani . . . . . .
C19 C 0.97189(16) 0.86811(13) 0.55159(12) 0.0485 1.0000 Uani . . . . . .
C20 C 0.98133(17) 0.94468(13) 0.59594(13) 0.0540 1.0000 Uani . . . . . .
C21 C 0.87408(18) 0.97583(12) 0.59609(12) 0.0535 1.0000 Uani . . . . . .
C22 C 0.8248(2) 1.03752(14) 0.54864(15) 0.0662 1.0000 Uani . . . . . .
C23 C 0.7234(2) 1.06005(15) 0.54453(17) 0.0726 1.0000 Uani . . . . . .
C24 C 0.6678(2) 1.02149(15) 0.58653(16) 0.0682 1.0000 Uani . . . . . .
C25 C 0.81761(17) 0.93939(11) 0.64062(12) 0.0495 1.0000 Uani . . . . . .
C26 C 1.02271(15) 0.79864(12) 0.58326(11) 0.0449 1.0000 Uani . . . . . .
C27 C 0.89767(15) 0.61878(11) 0.64788(11) 0.0441 1.0000 Uani . . . . . .
C28 C 0.67912(15) 0.76675(13) 0.69516(11) 0.0468 1.0000 Uani . . . . . .
C29 C 0.55396(16) 0.59712(13) 0.56689(11) 0.0486 1.0000 Uani . . . . . .
N30 N 0.62560(13) 0.54259(10) 0.56541(10) 0.0507 1.0000 Uani . . . . . .
O31 O 0.45718(12) 0.58231(10) 0.54007(10) 0.0625 1.0000 Uani . . . . . .
O32 O 0.86555(12) 0.87916(8) 0.68850(8) 0.0483 1.0000 Uani . . . . . .
C33 C 0.9247(2) 0.90798(14) 0.76158(12) 0.0591 1.0000 Uani . . . . . .
C34 C 0.9926(2) 0.84213(15) 0.80297(13) 0.0592 1.0000 Uani . . . . . .
C35 C 1.0629(3) 0.8689(2) 0.87890(16) 0.0907 1.0000 Uani . . . . . .
O36 O 1.09279(10) 0.80156(9) 0.65506(8) 0.0496 1.0000 Uani . . . . . .
C37 C 1.19790(17) 0.82283(18) 0.65425(14) 0.0645 1.0000 Uani . . . . . .
C38 C 1.2639(2) 0.8344(2) 0.73335(18) 0.0860 1.0000 Uani . . . . . .
C39 C 1.3746(3) 0.8610(4) 0.7373(3) 0.1336 1.0000 Uani . . . . . .
O40 O 0.95290(12) 0.66053(10) 0.71102(8) 0.0578 1.0000 Uani D U . . . .
C41 C 1.0161(4) 0.6046(2) 0.7646(2) 0.0757 0.686(8) Uani D U P 2 1 .
C42 C 1.0704(5) 0.6437(3) 0.8382(3) 0.0939 0.686(8) Uani D U P 2 1 .
C43 C 1.1313(7) 0.5782(4) 0.8907(5) 0.1050 0.686(8) Uani D U P 2 1 .
C141 C 1.0498(4) 0.6406(6) 0.7583(3) 0.0602 0.314(8) Uani D U P 2 2 .
C142 C 1.0238(8) 0.6170(7) 0.8292(5) 0.0831 0.314(8) Uani D U P 2 2 .
C143 C 1.1247(12) 0.6093(10) 0.8955(7) 0.0894 0.314(8) Uani D U P 2 2 .
O44 O 0.74718(13) 0.77806(10) 0.76626(8) 0.0573 1.0000 Uani D U . . . .
C45 C 0.6914(3) 0.7705(3) 0.82123(17) 0.0666 0.769(6) Uani D U P 3 1 .
C46 C 0.7625(5) 0.7950(5) 0.8943(2) 0.1057 0.769(6) Uani D U P 3 1 .
C47 C 0.7117(4) 0.7833(3) 0.9581(2) 0.0888 0.769(6) Uani D U P 3 1 .
C145 C 0.7270(12) 0.7349(6) 0.8261(4) 0.0703 0.231(6) Uani D U P 3 2 .
C146 C 0.7670(12) 0.7733(8) 0.9016(5) 0.0564 0.231(6) Uani D U P 3 2 .
C147 C 0.7027(13) 0.8479(7) 0.9072(9) 0.0916 0.231(6) Uani D U P 3 2 .
O901 O 0.3180(10) 0.6327(8) 0.6332(5) 0.1198 0.525(8) Uani D U P 1 1 .
C902 C 0.3415(7) 0.5907(7) 0.7011(5) 0.1293 0.525(8) Uani D U P 1 1 .
C903 C 0.4418(7) 0.6229(5) 0.7531(5) 0.1243 0.525(8) Uani D U P 1 1 .
O904 O 0.3234(12) 0.6095(10) 0.6242(5) 0.1244 0.475(8) Uani D U P 1 2 .
C905 C 0.3944(7) 0.6127(8) 0.6960(5) 0.1177 0.475(8) Uani D U P 1 2 .
C906 C 0.3368(9) 0.5837(7) 0.7501(5) 0.1274 0.475(8) Uani D U P 1 2 .
H21 H 0.6950 0.9180 0.7371 0.0776 1.0000 Uiso R . . . . .
H22 H 0.5882 0.9476 0.6766 0.0775 1.0000 Uiso R . . . . .
H41 H 0.5107 0.8638 0.5579 0.0720 1.0000 Uiso R . . . . .
H51 H 0.4708 0.7334 0.5161 0.0695 1.0000 Uiso R . . . . .
H81 H 0.7862 0.6424 0.7480 0.0570 1.0000 Uiso R . . . . .
H82 H 0.7019 0.5758 0.7112 0.0588 1.0000 Uiso R . . . . .
H111 H 0.7470 0.4981 0.4839 0.0659 1.0000 Uiso R . . . . .
H121 H 0.9211 0.5397 0.4928 0.0683 1.0000 Uiso R . . . . .
H141 H 1.0890 0.6582 0.6351 0.0669 1.0000 Uiso R . . . . .
H142 H 1.0766 0.6192 0.5523 0.0663 1.0000 Uiso R . . . . .
H161 H 0.9259 0.6783 0.4440 0.0781 1.0000 Uiso R . . . . .
H171 H 0.8512 0.7938 0.3849 0.0834 1.0000 Uiso R . . . . .
H181 H 0.8723 0.9128 0.4553 0.0733 1.0000 Uiso R . . . . .
H201 H 1.0143 0.9862 0.5733 0.0668 1.0000 Uiso R . . . . .
H202 H 1.0264 0.9360 0.6486 0.0661 1.0000 Uiso R . . . . .
H221 H 0.8655 1.0625 0.5196 0.0836 1.0000 Uiso R . . . . .
H231 H 0.6924 1.1032 0.5114 0.0898 1.0000 Uiso R . . . . .
H241 H 0.5964 1.0337 0.5808 0.0839 1.0000 Uiso R . . . . .
H332 H 0.9727 0.9515 0.7570 0.0738 1.0000 Uiso R . . . . .
H331 H 0.8735 0.9238 0.7899 0.0729 1.0000 Uiso R . . . . .
H342 H 1.0379 0.8253 0.7713 0.0738 1.0000 Uiso R . . . . .
H341 H 0.9482 0.7943 0.8093 0.0749 1.0000 Uiso R . . . . .
H353 H 1.1082 0.8268 0.9085 0.1372 1.0000 Uiso R . . . . .
H351 H 1.1103 0.9105 0.8688 0.1363 1.0000 Uiso R . . . . .
H352 H 1.0200 0.8919 0.9081 0.1351 1.0000 Uiso R . . . . .
H371 H 1.1949 0.8742 0.6265 0.0815 1.0000 Uiso R . . . . .
H372 H 1.2284 0.7816 0.6305 0.0817 1.0000 Uiso R . . . . .
H381 H 1.2302 0.8768 0.7590 0.1046 1.0000 Uiso R . . . . .
H382 H 1.2677 0.7821 0.7595 0.1060 1.0000 Uiso R . . . . .
H412 H 1.0697 0.5801 0.7433 0.0913 0.686(8) Uiso R . P 2 1 .
H411 H 0.9684 0.5672 0.7761 0.0928 0.686(8) Uiso R . P 2 1 .
H421 H 1.1199 0.6838 0.8288 0.1147 0.686(8) Uiso R . P 2 1 .
H422 H 1.0184 0.6695 0.8614 0.1149 0.686(8) Uiso R . P 2 1 .
H433 H 1.1650 0.5999 0.9424 0.1443 0.686(8) Uiso R . P 2 1 .
H431 H 1.1864 0.5557 0.8711 0.1442 0.686(8) Uiso R . P 2 1 .
H432 H 1.0825 0.5354 0.8938 0.1449 0.686(8) Uiso R . P 2 1 .
H1411 H 1.0962 0.6864 0.7657 0.0729 0.314(8) Uiso R . P 2 2 .
H1412 H 1.0826 0.5972 0.7378 0.0727 0.314(8) Uiso R . P 2 2 .
H1421 H 0.9731 0.6540 0.8405 0.0953 0.314(8) Uiso R . P 2 2 .
H1422 H 0.9899 0.5655 0.8218 0.0952 0.314(8) Uiso R . P 2 2 .
H1431 H 1.1094 0.5785 0.9377 0.1222 0.314(8) Uiso R . P 2 2 .
H1433 H 1.1430 0.6659 0.9132 0.1221 0.314(8) Uiso R . P 2 2 .
H1432 H 1.1833 0.5841 0.8786 0.1218 0.314(8) Uiso R . P 2 2 .
H452 H 0.6255 0.8034 0.8152 0.0828 0.769(6) Uiso R . P 3 1 .
H451 H 0.6750 0.7128 0.8289 0.0826 0.769(6) Uiso R . P 3 1 .
H462 H 0.7937 0.8490 0.8929 0.1252 0.769(6) Uiso R . P 3 1 .
H461 H 0.8137 0.7479 0.8956 0.1261 0.769(6) Uiso R . P 3 1 .
H472 H 0.7606 0.7871 1.0076 0.1370 0.769(6) Uiso R . P 3 1 .
H471 H 0.6569 0.8237 0.9501 0.1361 0.769(6) Uiso R . P 3 1 .
H473 H 0.6772 0.7293 0.9497 0.1366 0.769(6) Uiso R . P 3 1 .
H1452 H 0.6504 0.7369 0.8197 0.0789 0.231(6) Uiso R . P 3 2 .
H1451 H 0.7481 0.6802 0.8256 0.0789 0.231(6) Uiso R . P 3 2 .
H1462 H 0.8419 0.7842 0.9033 0.0755 0.231(6) Uiso R . P 3 2 .
H1461 H 0.7616 0.7341 0.9392 0.0754 0.231(6) Uiso R . P 3 2 .
H1473 H 0.6816 0.8415 0.9608 0.1201 0.231(6) Uiso R . P 3 2 .
H1471 H 0.7574 0.8972 0.9063 0.1201 0.231(6) Uiso R . P 3 2 .
H1472 H 0.6297 0.8511 0.8556 0.1198 0.231(6) Uiso R . P 3 2 .
H9021 H 0.2823 0.5971 0.7233 0.1523 0.525(8) Uiso R . P 1 1 .
H9022 H 0.3493 0.5340 0.6900 0.1519 0.525(8) Uiso R . P 1 1 .
H9032 H 0.4445 0.6149 0.8057 0.1901 0.525(8) Uiso R . P 1 1 .
H9033 H 0.4435 0.6793 0.7442 0.1897 0.525(8) Uiso R . P 1 1 .
H9031 H 0.5040 0.5971 0.7434 0.1906 0.525(8) Uiso R . P 1 1 .
H9052 H 0.4141 0.6687 0.7071 0.1456 0.475(8) Uiso R . P 1 2 .
H9051 H 0.4547 0.5780 0.6960 0.1462 0.475(8) Uiso R . P 1 2 .
H9062 H 0.3871 0.5712 0.7985 0.1862 0.475(8) Uiso R . P 1 2 .
H9061 H 0.2884 0.6252 0.7554 0.1863 0.475(8) Uiso R . P 1 2 .
H9063 H 0.2974 0.5359 0.7296 0.1858 0.475(8) Uiso R . P 1 2 .
H301 H 0.6048 0.4970 0.5374 0.0605 1.0000 Uiso R . . . . .
H9011 H 0.3564 0.6185 0.6075 0.1321 0.525(8) Uiso R . P 1 1 .
H9041 H 0.3641 0.6016 0.5985 0.1464 0.475(8) Uiso R . P 1 2 .
H391 H 1.4138 0.8676 0.7887 0.1598 1.0000 Uiso R . . . . .
H392 H 1.3720 0.9100 0.7113 0.1598 1.0000 Uiso R . . . . .
H393 H 1.4077 0.8220 0.7145 0.1598 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12130(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.517(4) yes
C1 . C24 . 1.402(3) yes
C1 . C25 . 1.391(3) yes
C2 . C3 . 1.521(3) yes
C2 . H21 . 1.002 no
C2 . H22 . 0.989 no
C3 . C4 . 1.395(3) yes
C3 . C28 . 1.385(3) yes
C4 . C5 . 1.369(3) yes
C4 . H41 . 1.004 no
C5 . C6 . 1.392(3) yes
C5 . H51 . 0.942 no
C6 . C7 . 1.407(3) yes
C6 . C29 . 1.487(3) yes
C7 . C8 . 1.504(3) yes
C7 . C28 . 1.401(3) yes
C8 . C9 . 1.509(3) yes
C8 . H81 . 0.989 no
C8 . H82 . 0.970 no
C9 . C10 . 1.402(3) yes
C9 . C27 . 1.395(3) yes
C10 . C11 . 1.375(3) yes
C10 . N30 . 1.435(3) yes
C11 . C12 . 1.382(3) yes
C11 . H111 . 0.955 no
C12 . C13 . 1.401(3) yes
C12 . H121 . 0.962 no
C13 . C14 . 1.520(3) yes
C13 . C27 . 1.393(3) yes
C14 . C15 . 1.527(3) yes
C14 . H141 . 0.986 no
C14 . H142 . 0.976 no
C15 . C16 . 1.398(3) yes
C15 . C26 . 1.389(3) yes
C16 . C17 . 1.380(4) yes
C16 . H161 . 0.942 no
C17 . C18 . 1.374(4) yes
C17 . H171 . 0.966 no
C18 . C19 . 1.392(3) yes
C18 . H181 . 0.957 no
C19 . C20 . 1.513(3) yes
C19 . C26 . 1.392(3) yes
C20 . C21 . 1.510(3) yes
C20 . H201 . 0.977 no
C20 . H202 . 0.997 no
C21 . C22 . 1.395(3) yes
C21 . C25 . 1.396(3) yes
C22 . C23 . 1.372(4) yes
C22 . H221 . 0.956 no
C23 . C24 . 1.371(4) yes
C23 . H231 . 0.964 no
C24 . H241 . 0.941 no
C25 . O32 . 1.376(2) yes
C26 . O36 . 1.386(2) yes
C27 . O40 . 1.380(2) yes
C28 . O44 . 1.378(2) yes
C29 . N30 . 1.324(3) yes
C29 . O31 . 1.258(3) yes
N30 . H301 . 0.923 no
O32 . C33 . 1.439(2) yes
C33 . C34 . 1.493(3) yes
C33 . H332 . 0.988 no
C33 . H331 . 0.999 no
C34 . C35 . 1.515(3) yes
C34 . H342 . 0.988 no
C34 . H341 . 1.021 no
C35 . H353 . 0.988 no
C35 . H351 . 0.990 no
C35 . H352 . 0.965 no
O36 . C37 . 1.436(3) yes
C37 . C38 . 1.486(4) yes
C37 . H371 . 1.000 no
C37 . H372 . 0.967 no
C38 . C39 . 1.510(5) yes
C38 . H381 . 1.024 no
C38 . H382 . 0.999 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
O40 . C41 . 1.448(3) yes
O40 . C141 . 1.372(4) yes
C41 . C42 . 1.499(4) yes
C41 . H412 . 0.989 no
C41 . H411 . 0.955 no
C42 . C43 . 1.537(4) yes
C42 . H421 . 0.988 no
C42 . H422 . 1.003 no
C43 . H433 . 1.001 no
C43 . H431 . 0.974 no
C43 . H432 . 0.980 no
C141 . C142 . 1.496(5) yes
C141 . H1411 . 0.971 no
C141 . H1412 . 0.977 no
C142 . C143 . 1.539(5) yes
C142 . H1421 . 0.977 no
C142 . H1422 . 0.968 no
C143 . H1431 . 1.001 no
C143 . H1433 . 1.015 no
C143 . H1432 . 1.006 no
O44 . C45 . 1.415(3) yes
O44 . C145 . 1.407(5) yes
C45 . C46 . 1.468(4) yes
C45 . H452 . 1.011 no
C45 . H451 . 1.014 no
C46 . C47 . 1.521(4) yes
C46 . H462 . 1.002 no
C46 . H461 . 1.038 no
C47 . H472 . 0.962 no
C47 . H471 . 0.973 no
C47 . H473 . 1.010 no
C145 . C146 . 1.491(5) yes
C145 . H1452 . 0.984 no
C145 . H1451 . 0.964 no
C146 . C147 . 1.536(5) yes
C146 . H1462 . 0.997 no
C146 . H1461 . 0.973 no
C147 . H1473 . 1.105 no
C147 . H1471 . 1.102 no
C147 . H1472 . 1.149 no
O901 . C902 . 1.396(5) yes
O901 . H9011 . 0.820 no
C902 . C903 . 1.500(5) yes
C902 . H9021 . 0.984 no
C902 . H9022 . 0.988 no
C903 . H9032 . 0.970 no
C903 . H9033 . 0.964 no
C903 . H9031 . 0.988 no
O904 . C905 . 1.392(5) yes
O904 . H9041 . 0.820 no
C905 . C906 . 1.496(5) yes
C905 . H9052 . 0.984 no
C905 . H9051 . 0.987 no
C906 . H9062 . 0.974 no
C906 . H9061 . 0.970 no
C906 . H9063 . 0.975 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 121.8(2) yes
C2 . C1 . C25 . 120.7(2) yes
C24 . C1 . C25 . 117.5(2) yes
C1 . C2 . C3 . 112.10(17) yes
C1 . C2 . H21 . 108.8 no
C3 . C2 . H21 . 111.9 no
C1 . C2 . H22 . 104.8 no
C3 . C2 . H22 . 110.9 no
H21 . C2 . H22 . 108.1 no
C2 . C3 . C4 . 119.7(2) yes
C2 . C3 . C28 . 121.9(2) yes
C4 . C3 . C28 . 118.4(2) yes
C3 . C4 . C5 . 120.9(2) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.2(2) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 120.49(19) yes
C5 . C6 . C29 . 117.73(18) yes
C7 . C6 . C29 . 121.70(19) yes
C6 . C7 . C8 . 120.31(18) yes
C6 . C7 . C28 . 117.23(19) yes
C8 . C7 . C28 . 122.27(17) yes
C7 . C8 . C9 . 107.33(15) yes
C7 . C8 . H81 . 107.2 no
C9 . C8 . H81 . 113.8 no
C7 . C8 . H82 . 113.8 no
C9 . C8 . H82 . 106.3 no
H81 . C8 . H82 . 108.5 no
C8 . C9 . C10 . 118.96(17) yes
C8 . C9 . C27 . 122.85(17) yes
C10 . C9 . C27 . 117.86(18) yes
C9 . C10 . C11 . 120.96(19) yes
C9 . C10 . N30 . 119.86(18) yes
C11 . C10 . N30 . 119.17(17) yes
C10 . C11 . C12 . 119.47(18) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.4 no
C11 . C12 . C13 . 121.4(2) yes
C11 . C12 . H121 . 121.1 no
C13 . C12 . H121 . 117.4 no
C12 . C13 . C14 . 120.7(2) yes
C12 . C13 . C27 . 117.40(19) yes
C14 . C13 . C27 . 121.02(18) yes
C13 . C14 . C15 . 106.86(16) yes
C13 . C14 . H141 . 110.8 no
C15 . C14 . H141 . 108.7 no
C13 . C14 . H142 . 111.1 no
C15 . C14 . H142 . 106.8 no
H141 . C14 . H142 . 112.3 no
C14 . C15 . C16 . 119.3(2) yes
C14 . C15 . C26 . 122.62(19) yes
C16 . C15 . C26 . 117.8(2) yes
C15 . C16 . C17 . 121.0(2) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 119.8(2) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 121.0(2) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 118.7 no
C18 . C19 . C20 . 119.6(2) yes
C18 . C19 . C26 . 118.2(2) yes
C20 . C19 . C26 . 122.18(19) yes
C19 . C20 . C21 . 111.24(17) yes
C19 . C20 . H201 . 111.0 no
C21 . C20 . H201 . 106.4 no
C19 . C20 . H202 . 109.7 no
C21 . C20 . H202 . 110.6 no
H201 . C20 . H202 . 107.9 no
C20 . C21 . C22 . 121.9(2) yes
C20 . C21 . C25 . 120.23(19) yes
C22 . C21 . C25 . 117.7(2) yes
C21 . C22 . C23 . 121.0(3) yes
C21 . C22 . H221 . 116.3 no
C23 . C22 . H221 . 122.7 no
C22 . C23 . C24 . 120.4(2) yes
C22 . C23 . H231 . 118.6 no
C24 . C23 . H231 . 121.0 no
C1 . C24 . C23 . 121.0(2) yes
C1 . C24 . H241 . 118.1 no
C23 . C24 . H241 . 120.8 no
C21 . C25 . C1 . 122.3(2) yes
C21 . C25 . O32 . 118.44(19) yes
C1 . C25 . O32 . 119.3(2) yes
C19 . C26 . C15 . 121.82(19) yes
C19 . C26 . O36 . 118.94(18) yes
C15 . C26 . O36 . 119.22(18) yes
C9 . C27 . C13 . 121.97(18) yes
C9 . C27 . O40 . 117.70(18) yes
C13 . C27 . O40 . 120.27(18) yes
C7 . C28 . C3 . 122.10(19) yes
C7 . C28 . O44 . 118.47(19) yes
C3 . C28 . O44 . 119.43(18) yes
C6 . C29 . N30 . 121.66(17) yes
C6 . C29 . O31 . 117.91(19) yes
N30 . C29 . O31 . 120.41(18) yes
C10 . N30 . C29 . 125.79(17) yes
C10 . N30 . H301 . 110.8 no
C29 . N30 . H301 . 119.1 no
C25 . O32 . C33 . 112.51(15) yes
O32 . C33 . C34 . 108.53(18) yes
O32 . C33 . H332 . 111.3 no
C34 . C33 . H332 . 106.7 no
O32 . C33 . H331 . 108.1 no
C34 . C33 . H331 . 109.1 no
H332 . C33 . H331 . 113.0 no
C33 . C34 . C35 . 112.0(2) yes
C33 . C34 . H342 . 106.7 no
C35 . C34 . H342 . 108.5 no
C33 . C34 . H341 . 111.3 no
C35 . C34 . H341 . 110.6 no
H342 . C34 . H341 . 107.6 no
C34 . C35 . H353 . 114.6 no
C34 . C35 . H351 . 107.0 no
H353 . C35 . H351 . 107.2 no
C34 . C35 . H352 . 109.5 no
H353 . C35 . H352 . 109.8 no
H351 . C35 . H352 . 108.7 no
C26 . O36 . C37 . 112.68(15) yes
O36 . C37 . C38 . 108.9(2) yes
O36 . C37 . H371 . 108.7 no
C38 . C37 . H371 . 108.5 no
O36 . C37 . H372 . 110.6 no
C38 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 110.6 no
C37 . C38 . C39 . 112.2(3) yes
C37 . C38 . H381 . 109.5 no
C39 . C38 . H381 . 108.0 no
C37 . C38 . H382 . 107.2 no
C39 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 111.2 no
C38 . C39 . H391 . 109.4 no
C38 . C39 . H392 . 109.7 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 109.4 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C27 . O40 . C41 . 108.1(2) yes
C27 . O40 . C141 . 126.0(4) yes
O40 . C41 . C42 . 111.7(3) yes
O40 . C41 . H412 . 109.8 no
C42 . C41 . H412 . 109.2 no
O40 . C41 . H411 . 106.9 no
C42 . C41 . H411 . 105.4 no
H412 . C41 . H411 . 113.7 no
C41 . C42 . C43 . 106.7(4) yes
C41 . C42 . H421 . 108.2 no
C43 . C42 . H421 . 110.3 no
C41 . C42 . H422 . 111.5 no
C43 . C42 . H422 . 110.0 no
H421 . C42 . H422 . 110.1 no
C42 . C43 . H433 . 110.5 no
C42 . C43 . H431 . 111.0 no
H433 . C43 . H431 . 108.5 no
C42 . C43 . H432 . 109.2 no
H433 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 107.8 no
O40 . C141 . C142 . 102.6(5) yes
O40 . C141 . H1411 . 109.4 no
C142 . C141 . H1411 . 112.2 no
O40 . C141 . H1412 . 111.9 no
C142 . C141 . H1412 . 112.0 no
H1411 . C141 . H1412 . 108.6 no
C141 . C142 . C143 . 110.9(7) yes
C141 . C142 . H1421 . 110.8 no
C143 . C142 . H1421 . 112.1 no
C141 . C142 . H1422 . 109.0 no
C143 . C142 . H1422 . 107.4 no
H1421 . C142 . H1422 . 106.5 no
C142 . C143 . H1431 . 110.0 no
C142 . C143 . H1433 . 104.5 no
H1431 . C143 . H1433 . 108.6 no
C142 . C143 . H1432 . 111.0 no
H1431 . C143 . H1432 . 111.3 no
H1433 . C143 . H1432 . 111.2 no
C28 . O44 . C45 . 109.74(18) yes
C28 . O44 . C145 . 117.3(5) yes
O44 . C45 . C46 . 107.8(3) yes
O44 . C45 . H452 . 118.4 no
C46 . C45 . H452 . 104.7 no
O44 . C45 . H451 . 111.2 no
C46 . C45 . H451 . 104.3 no
H452 . C45 . H451 . 109.3 no
C45 . C46 . C47 . 111.5(4) yes
C45 . C46 . H462 . 113.1 no
C47 . C46 . H462 . 114.3 no
C45 . C46 . H461 . 92.8 no
C47 . C46 . H461 . 107.9 no
H462 . C46 . H461 . 115.1 no
C46 . C47 . H472 . 113.7 no
C46 . C47 . H471 . 105.2 no
H472 . C47 . H471 . 111.8 no
C46 . C47 . H473 . 106.0 no
H472 . C47 . H473 . 111.0 no
H471 . C47 . H473 . 108.8 no
O44 . C145 . C146 . 114.4(7) yes
O44 . C145 . H1452 . 107.7 no
C146 . C145 . H1452 . 100.3 no
O44 . C145 . H1451 . 111.6 no
C146 . C145 . H1451 . 113.2 no
H1452 . C145 . H1451 . 108.7 no
C145 . C146 . C147 . 111.1(8) yes
C145 . C146 . H1462 . 101.3 no
C147 . C146 . H1462 . 114.0 no
C145 . C146 . H1461 . 107.1 no
C147 . C146 . H1461 . 110.8 no
H1462 . C146 . H1461 . 111.9 no
C146 . C147 . H1473 . 105.2 no
C146 . C147 . H1471 . 103.8 no
H1473 . C147 . H1471 . 114.7 no
C146 . C147 . H1472 . 109.4 no
H1473 . C147 . H1472 . 112.5 no
H1471 . C147 . H1472 . 110.6 no
C902 . O901 . H9011 . 110.7 no
O901 . C902 . C903 . 108.9(7) yes
O901 . C902 . H9021 . 108.3 no
C903 . C902 . H9021 . 110.8 no
O901 . C902 . H9022 . 108.2 no
C903 . C902 . H9022 . 111.0 no
H9021 . C902 . H9022 . 109.5 no
C902 . C903 . H9032 . 111.4 no
C902 . C903 . H9033 . 107.8 no
H9032 . C903 . H9033 . 108.2 no
C902 . C903 . H9031 . 110.6 no
H9032 . C903 . H9031 . 108.8 no
H9033 . C903 . H9031 . 110.0 no
C905 . O904 . H9041 . 100.4 no
O904 . C905 . C906 . 106.8(8) yes
O904 . C905 . H9052 . 107.7 no
C906 . C905 . H9052 . 109.1 no
O904 . C905 . H9051 . 107.8 no
C906 . C905 . H9051 . 111.4 no
H9052 . C905 . H9051 . 113.8 no
C905 . C906 . H9062 . 109.8 no
C905 . C906 . H9061 . 107.7 no
H9062 . C906 . H9061 . 111.2 no
C905 . C906 . H9063 . 109.1 no
H9062 . C906 . H9063 . 109.1 no
H9061 . C906 . H9063 . 109.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . C145 . 121 0.99 2.40 3.030(6) yes
C14 . H141 . C141 . 127 0.99 2.48 3.177(6) yes
C34 . H342 . O36 . 158 0.99 2.48 3.417(6) yes
C34 . H341 . O44 . 129 1.02 2.56 3.298(6) yes
N30 . H301 . O31 2_666 167 0.92 1.96 2.865(2) yes
O901 . H9011 . O31 . 180 0.82 2.15 2.968(6) yes
O901 . H9041 . O31 . 162 1.13 1.88 2.968(6) yes
O904 . H9041 . O31 . 179 0.82 1.88 2.695(6) yes


####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2017884'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Department of Solid State Chemistry, University of Chemistry and Technology, Prague,
Czech Republic
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   18.1214(9)
_cell_length_b                   12.6174(7)
_cell_length_c                   16.0888(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.9902(18)
_cell_angle_gamma                90
_cell_volume                     3569.5(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C41 H46 O6'
_chemical_formula_moiety         'C41 H46 O6'
_chemical_compound_source        .
_chemical_formula_weight         634.81


_cell_measurement_reflns_used    1969
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      20.99
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.388
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_max          0.674

_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360.000
_exptl_absorpt_coefficient_mu    0.078

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            55764
_diffrn_reflns_av_unetI/netI     0.096
_reflns_number_total             7339
_diffrn_reflns_av_R_equivalents  0.036


_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         26.453
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        26.453
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -22
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.65
_oxford_diffrn_Wilson_scale      69.48

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.52


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     128
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7287
_oxford_refine_ls_R_factor_ref   0.0743
_refine_ls_R_factor_all          0.0743
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_all         0.1651
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_shift/su_max          0.0085034
_refine_ls_shift/su_mean         0.0002826

_oxford_reflns_number_all        7334
_oxford_refine_ls_R_factor_all   0.0751
_oxford_refine_ls_wR_factor_all  0.1676

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5896
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1473


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.64P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.57669(12) 0.05160(19) 0.73372(15) 0.0439 1.0000 Uani . . . . . .
C2 C 0.54806(13) 0.0804(2) 0.63916(15) 0.0485 1.0000 Uani . . . . . .
C3 C 0.58369(12) 0.18488(19) 0.62325(14) 0.0425 1.0000 Uani . . . . . .
C4 C 0.55145(13) 0.2813(2) 0.63800(16) 0.0512 1.0000 Uani . . . . . .
C5 C 0.59022(14) 0.3755(2) 0.64135(16) 0.0497 1.0000 Uani . . . . . .
C6 C 0.66307(12) 0.37342(17) 0.63131(13) 0.0396 1.0000 Uani . . . . . .
C7 C 0.69637(12) 0.28194(17) 0.60929(12) 0.0353 1.0000 Uani . . . . . .
C8 C 0.77824(12) 0.28472(17) 0.60430(13) 0.0389 1.0000 Uani . . . . . .
C9 C 0.82420(11) 0.29893(16) 0.69564(13) 0.0354 1.0000 Uani . . . . . .
C10 C 0.81090(12) 0.38581(16) 0.74357(14) 0.0387 1.0000 Uani . . . . . .
C11 C 0.84278(14) 0.39037(18) 0.83104(15) 0.0465 1.0000 Uani . . . . . .
C12 C 0.88493(13) 0.30586(19) 0.87177(15) 0.0479 1.0000 Uani . . . . . .
C13 C 0.90191(12) 0.22001(17) 0.82523(15) 0.0401 1.0000 Uani . . . . . .
C14 C 0.94801(13) 0.12766(18) 0.87114(16) 0.0459 1.0000 Uani . . . . . .
C15 C 0.90390(12) 0.06122(17) 0.92128(14) 0.0389 1.0000 Uani . . . . . .
C16 C 0.92308(13) 0.06152(19) 1.01064(15) 0.0462 1.0000 Uani . . . . . .
C17 C 0.88364(14) 0.0011(2) 1.05617(15) 0.0510 1.0000 Uani . . . . . .
C18 C 0.82224(14) -0.05937(19) 1.01391(15) 0.0479 1.0000 Uani . . . . . .
C19 C 0.80072(13) -0.06199(17) 0.92451(14) 0.0405 1.0000 Uani . . . . . .
C20 C 0.73026(14) -0.12055(18) 0.87748(16) 0.0479 1.0000 Uani . . . . . .
C21 C 0.66439(13) -0.04360(18) 0.84802(15) 0.0425 1.0000 Uani . . . . . .
C22 C 0.64120(15) 0.0194(2) 0.90747(16) 0.0517 1.0000 Uani . . . . . .
C23 C 0.58540(15) 0.0953(2) 0.88228(17) 0.0594 1.0000 Uani . . . . . .
C24 C 0.55489(14) 0.1124(2) 0.79585(17) 0.0541 1.0000 Uani . . . . . .
O25 O 0.70328(10) 0.47037(12) 0.64099(10) 0.0480 1.0000 Uani . . . . . .
C26 C 0.76861(13) 0.48137(17) 0.70323(14) 0.0425 1.0000 Uani . . . . . .
C27 C 0.62906(12) -0.02947(17) 0.76123(14) 0.0409 1.0000 Uani . . . . . .
C28 C 0.84357(12) -0.00290(16) 0.87969(13) 0.0366 1.0000 Uani . . . . . .
C29 C 0.87453(12) 0.22076(16) 0.73690(14) 0.0374 1.0000 Uani . . . . . .
C30 C 0.65465(12) 0.18800(17) 0.60380(12) 0.0359 1.0000 Uani . . . . . .
O31 O 0.64673(10) -0.09800(12) 0.70117(10) 0.0474 1.0000 Uani D . . . . .
C32 C 0.6015(3) -0.1929(3) 0.6959(3) 0.0652 0.853(6) Uani D U P 3 1 .
C33 C 0.6274(2) -0.2715(3) 0.6396(2) 0.0732 0.853(6) Uani D U P 3 1 .
C34 C 0.6098(4) -0.2337(5) 0.5476(3) 0.1121 0.853(6) Uani D U P 3 1 .
C132 C 0.611(2) -0.2010(14) 0.6934(13) 0.0671 0.147(6) Uani D U P 3 2 .
C133 C 0.5784(10) -0.2254(16) 0.6006(15) 0.0785 0.147(6) Uani D U P 3 2 .
C134 C 0.6439(18) -0.265(4) 0.563(2) 0.1142 0.147(6) Uani D U P 3 2 .
O35 O 0.82361(8) -0.00576(12) 0.79102(9) 0.0395 1.0000 Uani . . . . . .
C36 C 0.86128(15) -0.08978(19) 0.75721(15) 0.0475 1.0000 Uani . . . . . .
C37 C 0.82796(15) -0.0982(2) 0.66291(15) 0.0512 1.0000 Uani . . . . . .
C38 C 0.8671(2) -0.1842(2) 0.6235(2) 0.0729 1.0000 Uani . . . . . .
O39 O 0.89595(9) 0.14128(12) 0.68915(10) 0.0467 1.0000 Uani D . . . . .
C40 C 0.9623(2) 0.1806(3) 0.6618(3) 0.0475 0.691(5) Uani D U P 1 1 .
C41 C 0.9876(2) 0.0941(3) 0.6115(2) 0.0535 0.691(5) Uani D U P 1 1 .
C42 C 1.0547(4) 0.1296(6) 0.5756(5) 0.0655 0.691(5) Uani D U P 1 1 .
C140 C 0.9350(4) 0.1522(7) 0.6220(4) 0.0455 0.309(5) Uani D U P 1 2 .
C141 C 1.0181(4) 0.1419(8) 0.6628(5) 0.0546 0.309(5) Uani D U P 1 2 .
C142 C 1.0650(9) 0.1617(15) 0.5965(10) 0.0648 0.309(5) Uani D U P 1 2 .
O43 O 0.68674(9) 0.09594(12) 0.58266(10) 0.0440 1.0000 Uani D U . . . .
C44 C 0.6592(4) 0.0777(6) 0.4906(3) 0.0618 0.574(6) Uani D U P 2 1 .
C45 C 0.7082(3) -0.0024(4) 0.4600(3) 0.0673 0.574(6) Uani D U P 2 1 .
C46 C 0.6786(3) -0.0342(6) 0.3661(3) 0.0814 0.574(6) Uani D U P 2 1 .
C144 C 0.6986(5) 0.0845(9) 0.4984(4) 0.0444 0.262(6) Uani D U P 2 2 .
C145 C 0.6225(5) 0.0662(9) 0.4387(5) 0.0591 0.262(6) Uani D U P 2 2 .
C146 C 0.6373(8) 0.0356(13) 0.3513(6) 0.0673 0.262(6) Uani D U P 2 2 .
C244 C 0.6547(14) 0.0472(15) 0.5010(5) 0.0575 0.164(6) Uani D U P 2 3 .
C245 C 0.6837(9) 0.1105(15) 0.4366(7) 0.0639 0.164(6) Uani D U P 2 3 .
C246 C 0.6343(11) 0.0854(15) 0.3466(7) 0.0542 0.164(6) Uani D U P 2 3 .
O47 O 0.79002(12) 0.57088(14) 0.72187(13) 0.0649 1.0000 Uani . . . . . .
H21 H 0.5621 0.0269 0.6044 0.0538 1.0000 Uiso R . . . . .
H22 H 0.4943 0.0872 0.6254 0.0538 1.0000 Uiso R . . . . .
H41 H 0.5010 0.2813 0.6455 0.0534 1.0000 Uiso R . . . . .
H51 H 0.5675 0.4405 0.6515 0.0561 1.0000 Uiso R . . . . .
H81 H 0.7868 0.3425 0.5700 0.0420 1.0000 Uiso R . . . . .
H82 H 0.7915 0.2204 0.5809 0.0420 1.0000 Uiso R . . . . .
H111 H 0.8353 0.4512 0.8628 0.0517 1.0000 Uiso R . . . . .
H121 H 0.9026 0.3058 0.9324 0.0527 1.0000 Uiso R . . . . .
H141 H 0.9922 0.1547 0.9097 0.0500 1.0000 Uiso R . . . . .
H142 H 0.9626 0.0841 0.8296 0.0500 1.0000 Uiso R . . . . .
H161 H 0.9638 0.1047 1.0407 0.0556 1.0000 Uiso R . . . . .
H171 H 0.8982 0.0003 1.1170 0.0570 1.0000 Uiso R . . . . .
H181 H 0.7944 -0.0991 1.0461 0.0545 1.0000 Uiso R . . . . .
H201 H 0.7165 -0.1724 0.9138 0.0517 1.0000 Uiso R . . . . .
H202 H 0.7404 -0.1543 0.8286 0.0517 1.0000 Uiso R . . . . .
H221 H 0.6636 0.0101 0.9668 0.0573 1.0000 Uiso R . . . . .
H231 H 0.5687 0.1356 0.9242 0.0651 1.0000 Uiso R . . . . .
H241 H 0.5188 0.1675 0.7783 0.0613 1.0000 Uiso R . . . . .
H361 H 0.9141 -0.0744 0.7676 0.0556 1.0000 Uiso R . . . . .
H362 H 0.8544 -0.1551 0.7837 0.0556 1.0000 Uiso R . . . . .
H371 H 0.8347 -0.0324 0.6370 0.0581 1.0000 Uiso R . . . . .
H372 H 0.7752 -0.1134 0.6530 0.0581 1.0000 Uiso R . . . . .
H381 H 0.8457 -0.1887 0.5636 0.0812 1.0000 Uiso R . . . . .
H382 H 0.9198 -0.1688 0.6337 0.0812 1.0000 Uiso R . . . . .
H383 H 0.8604 -0.2498 0.6497 0.0812 1.0000 Uiso R . . . . .
H401 H 1.0018 0.1983 0.7103 0.0669 0.691(5) Uiso R . P 1 1 .
H402 H 0.9485 0.2417 0.6269 0.0669 0.691(5) Uiso R . P 1 1 .
H411 H 1.0031 0.0345 0.6475 0.0692 0.691(5) Uiso R . P 1 1 .
H412 H 0.9468 0.0745 0.5649 0.0692 0.691(5) Uiso R . P 1 1 .
H421 H 1.0705 0.0741 0.5439 0.0710 0.691(5) Uiso R . P 1 1 .
H422 H 1.0957 0.1491 0.6220 0.0710 0.691(5) Uiso R . P 1 1 .
H423 H 1.0394 0.1891 0.5393 0.0710 0.691(5) Uiso R . P 1 1 .
H1401 H 0.9253 0.2217 0.5994 0.0657 0.309(5) Uiso R . P 1 2 .
H1402 H 0.9202 0.1019 0.5771 0.0657 0.309(5) Uiso R . P 1 2 .
H1411 H 1.0326 0.1930 0.7071 0.0683 0.309(5) Uiso R . P 1 2 .
H1412 H 1.0271 0.0727 0.6863 0.0683 0.309(5) Uiso R . P 1 2 .
H1421 H 1.1175 0.1538 0.6234 0.0704 0.309(5) Uiso R . P 1 2 .
H1422 H 1.0561 0.2309 0.5729 0.0704 0.309(5) Uiso R . P 1 2 .
H1423 H 1.0507 0.1106 0.5521 0.0704 0.309(5) Uiso R . P 1 2 .
H441 H 0.6612 0.1427 0.4614 0.0758 0.574(6) Uiso R . P 2 1 .
H442 H 0.6083 0.0525 0.4779 0.0758 0.574(6) Uiso R . P 2 1 .
H451 H 0.7573 0.0271 0.4652 0.0697 0.574(6) Uiso R . P 2 1 .
H452 H 0.7121 -0.0639 0.4948 0.0697 0.574(6) Uiso R . P 2 1 .
H461 H 0.7109 -0.0848 0.3490 0.0790 0.574(6) Uiso R . P 2 1 .
H462 H 0.6748 0.0269 0.3308 0.0790 0.574(6) Uiso R . P 2 1 .
H463 H 0.6295 -0.0641 0.3605 0.0790 0.574(6) Uiso R . P 2 1 .
H1441 H 0.7306 0.0255 0.4962 0.0601 0.262(6) Uiso R . P 2 2 .
H1442 H 0.7216 0.1471 0.4835 0.0601 0.262(6) Uiso R . P 2 2 .
H1451 H 0.5957 0.0122 0.4603 0.0618 0.262(6) Uiso R . P 2 2 .
H1452 H 0.5942 0.1303 0.4330 0.0618 0.262(6) Uiso R . P 2 2 .
H1461 H 0.5892 0.0250 0.3126 0.0614 0.262(6) Uiso R . P 2 2 .
H1462 H 0.6656 -0.0284 0.3573 0.0614 0.262(6) Uiso R . P 2 2 .
H1463 H 0.6642 0.0896 0.3299 0.0614 0.262(6) Uiso R . P 2 2 .
H2441 H 0.6689 -0.0243 0.4943 0.0575 0.164(6) Uiso R . P 2 3 .
H2442 H 0.6010 0.0519 0.4907 0.0575 0.164(6) Uiso R . P 2 3 .
H2451 H 0.7375 0.1063 0.4471 0.0611 0.164(6) Uiso R . P 2 3 .
H2452 H 0.6691 0.1819 0.4428 0.0611 0.164(6) Uiso R . P 2 3 .
H2461 H 0.6510 0.1286 0.3063 0.0594 0.164(6) Uiso R . P 2 3 .
H2462 H 0.6488 0.0140 0.3407 0.0594 0.164(6) Uiso R . P 2 3 .
H2463 H 0.5805 0.0896 0.3364 0.0594 0.164(6) Uiso R . P 2 3 .
H321 H 0.6071 -0.2220 0.7515 0.0770 0.853(6) Uiso R . P 3 1 .
H322 H 0.5495 -0.1761 0.6723 0.0770 0.853(6) Uiso R . P 3 1 .
H331 H 0.6808 -0.2811 0.6596 0.0885 0.853(6) Uiso R . P 3 1 .
H332 H 0.6023 -0.3371 0.6423 0.0885 0.853(6) Uiso R . P 3 1 .
H341 H 0.6270 -0.2850 0.5134 0.1357 0.853(6) Uiso R . P 3 1 .
H342 H 0.6349 -0.1682 0.5444 0.1357 0.853(6) Uiso R . P 3 1 .
H343 H 0.5565 -0.2242 0.5271 0.1357 0.853(6) Uiso R . P 3 1 .
H1321 H 0.6501 -0.2514 0.7155 0.0799 0.147(6) Uiso R . P 3 2 .
H1322 H 0.5734 -0.2045 0.7251 0.0799 0.147(6) Uiso R . P 3 2 .
H1331 H 0.5414 -0.2797 0.5958 0.0959 0.147(6) Uiso R . P 3 2 .
H1332 H 0.5553 -0.1635 0.5722 0.0959 0.147(6) Uiso R . P 3 2 .
H1341 H 0.6244 -0.2811 0.5045 0.1387 0.147(6) Uiso R . P 3 2 .
H1342 H 0.6668 -0.3266 0.5927 0.1387 0.147(6) Uiso R . P 3 2 .
H1343 H 0.6808 -0.2104 0.5690 0.1387 0.147(6) Uiso R . P 3 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12282(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.528(3) yes
C1 . C24 . 1.391(3) yes
C1 . C27 . 1.393(3) yes
C2 . C3 . 1.516(3) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.394(3) yes
C3 . C30 . 1.396(3) yes
C4 . C5 . 1.375(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.369(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.387(3) yes
C6 . O25 . 1.413(3) yes
C7 . C8 . 1.505(3) yes
C7 . C30 . 1.397(3) yes
C8 . C9 . 1.515(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.394(3) yes
C9 . C29 . 1.397(3) yes
C10 . C11 . 1.387(3) yes
C10 . C26 . 1.491(3) yes
C11 . C12 . 1.381(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.393(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.517(3) yes
C13 . C29 . 1.387(3) yes
C14 . C15 . 1.518(3) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.395(3) yes
C15 . C28 . 1.394(3) yes
C16 . C17 . 1.371(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.385(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.397(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.510(3) yes
C19 . C28 . 1.396(3) yes
C20 . C21 . 1.523(3) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.385(3) yes
C21 . C27 . 1.400(3) yes
C22 . C23 . 1.380(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.383(4) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
O25 . C26 . 1.360(3) yes
C26 . O47 . 1.208(3) yes
C27 . O31 . 1.390(3) yes
C28 . O35 . 1.385(2) yes
C29 . O39 . 1.375(3) yes
C30 . O43 . 1.378(3) yes
O31 . C32 . 1.442(3) yes
O31 . C132 . 1.441(5) yes
C32 . C33 . 1.493(4) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.514(4) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C132 . C133 . 1.500(5) yes
C132 . H1321 . 0.950 no
C132 . H1322 . 0.950 no
C133 . C134 . 1.536(5) yes
C133 . H1331 . 0.950 no
C133 . H1332 . 0.950 no
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C134 . H1343 . 0.950 no
O35 . C36 . 1.437(3) yes
C36 . C37 . 1.495(3) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . C38 . 1.517(4) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
O39 . C40 . 1.463(3) yes
O39 . C140 . 1.434(4) yes
C40 . C41 . 1.496(4) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.533(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C140 . C141 . 1.494(5) yes
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C141 . C142 . 1.537(5) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C142 . H1423 . 0.950 no
O43 . C44 . 1.463(4) yes
O43 . C144 . 1.430(4) yes
O43 . C244 . 1.440(5) yes
C44 . C45 . 1.503(4) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.529(4) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C144 . C145 . 1.496(5) yes
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . C146 . 1.542(5) yes
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C146 . H1463 . 0.950 no
C244 . C245 . 1.500(5) yes
C244 . H2441 . 0.950 no
C244 . H2442 . 0.950 no
C245 . C246 . 1.540(5) yes
C245 . H2451 . 0.950 no
C245 . H2452 . 0.950 no
C246 . H2461 . 0.950 no
C246 . H2462 . 0.950 no
C246 . H2463 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 119.8(2) yes
C2 . C1 . C27 . 122.2(2) yes
C24 . C1 . C27 . 117.8(2) yes
C1 . C2 . C3 . 108.62(18) yes
C1 . C2 . H21 . 110.0 no
C3 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 109.6 no
C3 . C2 . H22 . 109.7 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 121.1(2) yes
C2 . C3 . C30 . 121.0(2) yes
C4 . C3 . C30 . 117.4(2) yes
C3 . C4 . C5 . 122.0(2) yes
C3 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 118.5(2) yes
C4 . C5 . H51 . 121.0 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . C7 . 122.5(2) yes
C5 . C6 . O25 . 117.2(2) yes
C7 . C6 . O25 . 120.26(19) yes
C6 . C7 . C8 . 119.29(19) yes
C6 . C7 . C30 . 117.37(19) yes
C8 . C7 . C30 . 122.79(19) yes
C7 . C8 . C9 . 105.60(16) yes
C7 . C8 . H81 . 110.5 no
C9 . C8 . H81 . 110.2 no
C7 . C8 . H82 . 110.4 no
C9 . C8 . H82 . 110.7 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 120.11(18) yes
C8 . C9 . C29 . 121.34(19) yes
C10 . C9 . C29 . 118.19(19) yes
C9 . C10 . C11 . 120.55(19) yes
C9 . C10 . C26 . 122.32(19) yes
C11 . C10 . C26 . 116.90(19) yes
C10 . C11 . C12 . 119.8(2) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 120.3 no
C11 . C12 . C13 . 120.9(2) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.2(2) yes
C12 . C13 . C29 . 118.33(19) yes
C14 . C13 . C29 . 121.5(2) yes
C13 . C14 . C15 . 112.58(18) yes
C13 . C14 . H141 . 108.6 no
C15 . C14 . H141 . 108.7 no
C13 . C14 . H142 . 108.4 no
C15 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 120.9(2) yes
C14 . C15 . C28 . 121.20(19) yes
C16 . C15 . C28 . 117.9(2) yes
C15 . C16 . C17 . 121.1(2) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 120.3(2) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 120.7(2) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 121.3(2) yes
C18 . C19 . C28 . 117.9(2) yes
C20 . C19 . C28 . 120.72(19) yes
C19 . C20 . C21 . 110.38(18) yes
C19 . C20 . H201 . 110.1 no
C21 . C20 . H201 . 109.2 no
C19 . C20 . H202 . 108.9 no
C21 . C20 . H202 . 108.8 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 119.8(2) yes
C20 . C21 . C27 . 121.8(2) yes
C22 . C21 . C27 . 118.3(2) yes
C21 . C22 . C23 . 121.2(2) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C24 . 119.3(2) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.7 no
C1 . C24 . C23 . 121.5(2) yes
C1 . C24 . H241 . 119.1 no
C23 . C24 . H241 . 119.4 no
C6 . O25 . C26 . 120.21(16) yes
C10 . C26 . O25 . 120.15(19) yes
C10 . C26 . O47 . 123.2(2) yes
O25 . C26 . O47 . 116.6(2) yes
C21 . C27 . C1 . 121.5(2) yes
C21 . C27 . O31 . 119.2(2) yes
C1 . C27 . O31 . 119.3(2) yes
C19 . C28 . C15 . 122.11(19) yes
C19 . C28 . O35 . 118.6(2) yes
C15 . C28 . O35 . 119.26(19) yes
C9 . C29 . C13 . 121.5(2) yes
C9 . C29 . O39 . 119.29(19) yes
C13 . C29 . O39 . 119.21(19) yes
C7 . C30 . C3 . 121.6(2) yes
C7 . C30 . O43 . 118.47(18) yes
C3 . C30 . O43 . 119.88(19) yes
C27 . O31 . C32 . 109.5(2) yes
C27 . O31 . C132 . 116.7(12) yes
O31 . C32 . C33 . 109.2(3) yes
O31 . C32 . H321 . 109.6 no
C33 . C32 . H321 . 109.7 no
O31 . C32 . H322 . 109.4 no
C33 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 111.1(4) yes
C32 . C33 . H331 . 108.9 no
C34 . C33 . H331 . 109.1 no
C32 . C33 . H332 . 109.1 no
C34 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . H341 . 109.3 no
C33 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
O31 . C132 . C133 . 109.4(8) yes
O31 . C132 . H1321 . 107.4 no
C133 . C132 . H1321 . 108.4 no
O31 . C132 . H1322 . 111.1 no
C133 . C132 . H1322 . 111.0 no
H1321 . C132 . H1322 . 109.5 no
C132 . C133 . C134 . 107.2(10) yes
C132 . C133 . H1331 . 109.4 no
C134 . C133 . H1331 . 109.3 no
C132 . C133 . H1332 . 109.5 no
C134 . C133 . H1332 . 111.8 no
H1331 . C133 . H1332 . 109.5 no
C133 . C134 . H1341 . 108.8 no
C133 . C134 . H1342 . 111.1 no
H1341 . C134 . H1342 . 109.5 no
C133 . C134 . H1343 . 108.5 no
H1341 . C134 . H1343 . 109.5 no
H1342 . C134 . H1343 . 109.5 no
C28 . O35 . C36 . 112.29(16) yes
O35 . C36 . C37 . 108.90(19) yes
O35 . C36 . H361 . 109.4 no
C37 . C36 . H361 . 109.6 no
O35 . C36 . H362 . 110.2 no
C37 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . C38 . 111.1(2) yes
C36 . C37 . H371 . 108.7 no
C38 . C37 . H371 . 108.6 no
C36 . C37 . H372 . 109.2 no
C38 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . H381 . 110.5 no
C37 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 108.4 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C29 . O39 . C40 . 106.49(19) yes
C29 . O39 . C140 . 127.5(4) yes
O39 . C40 . C41 . 107.3(3) yes
O39 . C40 . H401 . 110.1 no
C41 . C40 . H401 . 110.3 no
O39 . C40 . H402 . 109.6 no
C41 . C40 . H402 . 110.1 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 111.5(3) yes
C40 . C41 . H411 . 109.4 no
C42 . C41 . H411 . 108.5 no
C40 . C41 . H412 . 109.6 no
C42 . C41 . H412 . 108.4 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . H421 . 110.9 no
C41 . C42 . H422 . 108.7 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 108.8 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
O39 . C140 . C141 . 106.8(5) yes
O39 . C140 . H1401 . 107.3 no
C141 . C140 . H1401 . 108.8 no
O39 . C140 . H1402 . 114.0 no
C141 . C140 . H1402 . 110.2 no
H1401 . C140 . H1402 . 109.5 no
C140 . C141 . C142 . 110.4(7) yes
C140 . C141 . H1411 . 109.7 no
C142 . C141 . H1411 . 108.2 no
C140 . C141 . H1412 . 108.2 no
C142 . C141 . H1412 . 110.8 no
H1411 . C141 . H1412 . 109.5 no
C141 . C142 . H1421 . 109.1 no
C141 . C142 . H1422 . 110.9 no
H1421 . C142 . H1422 . 109.5 no
C141 . C142 . H1423 . 108.3 no
H1421 . C142 . H1423 . 109.5 no
H1422 . C142 . H1423 . 109.5 no
C30 . O43 . C44 . 108.8(3) yes
C30 . O43 . C144 . 119.2(5) yes
C30 . O43 . C244 . 119.0(11) yes
O43 . C44 . C45 . 110.7(4) yes
O43 . C44 . H441 . 108.7 no
C45 . C44 . H441 . 108.8 no
O43 . C44 . H442 . 110.3 no
C45 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 114.0(4) yes
C44 . C45 . H451 . 108.9 no
C46 . C45 . H451 . 106.6 no
C44 . C45 . H452 . 108.8 no
C46 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . H461 . 111.7 no
C45 . C46 . H462 . 109.6 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 107.1 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
O43 . C144 . C145 . 107.3(5) yes
O43 . C144 . H1441 . 110.3 no
C145 . C144 . H1441 . 109.3 no
O43 . C144 . H1442 . 109.4 no
C145 . C144 . H1442 . 111.0 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . C146 . 106.8(6) yes
C144 . C145 . H1451 . 110.5 no
C146 . C145 . H1451 . 111.8 no
C144 . C145 . H1452 . 108.8 no
C146 . C145 . H1452 . 109.4 no
H1451 . C145 . H1452 . 109.5 no
C145 . C146 . H1461 . 107.5 no
C145 . C146 . H1462 . 109.3 no
H1461 . C146 . H1462 . 109.5 no
C145 . C146 . H1463 . 111.6 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
O43 . C244 . C245 . 105.8(7) yes
O43 . C244 . H2441 . 116.6 no
C245 . C244 . H2441 . 106.2 no
O43 . C244 . H2442 . 107.5 no
C245 . C244 . H2442 . 111.2 no
H2441 . C244 . H2442 . 109.5 no
C244 . C245 . C246 . 108.6(8) yes
C244 . C245 . H2451 . 111.2 no
C246 . C245 . H2451 . 119.6 no
C244 . C245 . H2452 . 106.3 no
C246 . C245 . H2452 . 100.4 no
H2451 . C245 . H2452 . 109.5 no
C245 . C246 . H2461 . 108.4 no
C245 . C246 . H2462 . 100.2 no
H2461 . C246 . H2462 . 109.5 no
C245 . C246 . H2463 . 119.3 no
H2461 . C246 . H2463 . 109.5 no
H2462 . C246 . H2463 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H82 . C144 . 126 0.95 2.54 3.190(9) yes
C37 . H371 . O39 . 135 0.95 2.51 3.251(9) yes
C141 . H401 . C29 . 127 1.13 2.46 3.268(9) yes
C245 . H441 . C30 . 143 0.75 2.39 3.025(9) yes
C45 . H1441 . O43 . 123 0.72 1.97 2.440(9) yes
C46 . H2462 . C246 . 142 0.85 0.95 1.704(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 0 x .
0 2 0 x .
-1 1 0 x .
-2 0 2 x .
-1 0 2 x .
-1 1 1 x .
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2017883'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Department of Solid State Chemistry, University of Chemistry and Technology, Prague,
Czech Republic
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

_cell_length_a                   9.4753(3)
_cell_length_b                   19.0877(5)
_cell_length_c                   39.5036(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7144.7(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

_chemical_formula_sum            'C41 H47 N1 O5'
_chemical_formula_moiety         'C41 H47 N1 O5'
_chemical_compound_source        .
_chemical_formula_weight         633.83


_cell_measurement_reflns_used    175
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      47.67
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_max          0.486

_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720.029
_exptl_absorpt_coefficient_mu    0.606

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            41962
_diffrn_reflns_av_unetI/netI     0.084
_reflns_number_total             12633
_diffrn_reflns_av_R_equivalents  0.047

_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         68.403
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        68.403
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              -47
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      479.15

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.24

_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     183
_refine_ls_number_parameters     972
_refine_ls_number_reflns         12632
_oxford_refine_ls_R_factor_ref   0.0658
_refine_ls_R_factor_all          0.0658
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_all         0.1564
_refine_ls_goodness_of_fit_ref   0.9219
_refine_ls_shift/su_max          0.0005095
_refine_ls_shift/su_mean         0.0000456

_oxford_reflns_number_all        12632
_oxford_refine_ls_R_factor_all   0.0658
_oxford_refine_ls_wR_factor_all  0.1564

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11723
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_gt          0.1529

_oxford_Hooft_y                  0.27(8) # for 4824 Friedel pairs 
_oxford_Bijvoet_difference       0.27(7) # for 4824 Friedel pairs 
_oxford_refined_Flack_x          0.2(2) # for 5984 Friedel pairs 
_refine_ls_abs_structure_Flack   0.27(7)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 4824 Friedel Pairs 
;

_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 8.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.8174(4) 0.65089(18) 0.46269(9) 0.0487 1.0000 Uani . . . . . .
C2 C 0.7833(5) 0.68794(16) 0.49586(9) 0.0505 1.0000 Uani . . . . . .
C3 C 0.8567(4) 0.65376(15) 0.52576(9) 0.0422 1.0000 Uani . . . . . .
C4 C 1.0022(4) 0.65593(17) 0.52849(9) 0.0480 1.0000 Uani . . . . . .
C5 C 1.0723(4) 0.62569(17) 0.55556(9) 0.0470 1.0000 Uani . . . . . .
C6 C 0.9966(4) 0.58653(16) 0.57930(8) 0.0397 1.0000 Uani . . . . . .
C7 C 0.8499(3) 0.58056(15) 0.57620(8) 0.0344 1.0000 Uani . . . . . .
C8 C 0.7686(4) 0.53012(16) 0.59817(8) 0.0377 1.0000 Uani . . . . . .
C9 C 0.8279(3) 0.45826(16) 0.59136(8) 0.0337 1.0000 Uani . . . . . .
C10 C 0.9608(4) 0.44200(17) 0.60370(8) 0.0382 1.0000 Uani D . . . . .
C11 C 1.0187(4) 0.37645(18) 0.59889(9) 0.0470 1.0000 Uani . . . . . .
C12 C 0.9527(4) 0.33056(17) 0.57742(10) 0.0524 1.0000 Uani . . . . . .
C13 C 0.8282(4) 0.34800(16) 0.56056(9) 0.0430 1.0000 Uani . . . . . .
C14 C 0.7853(4) 0.31102(16) 0.52810(10) 0.0471 1.0000 Uani . . . . . .
C15 C 0.8625(4) 0.34849(15) 0.49902(9) 0.0413 1.0000 Uani . . . . . .
C16 C 1.0081(4) 0.35551(19) 0.49981(11) 0.0511 1.0000 Uani . . . . . .
C17 C 1.0782(4) 0.3957(2) 0.47639(12) 0.0580 1.0000 Uani . . . . . .
C18 C 1.0049(4) 0.4310(2) 0.45173(11) 0.0530 1.0000 Uani . . . . . .
C19 C 0.8577(4) 0.42578(17) 0.44972(9) 0.0416 1.0000 Uani . . . . . .
C20 C 0.7775(4) 0.46863(19) 0.42400(9) 0.0476 1.0000 Uani . . . . . .
C21 C 0.8106(4) 0.54500(19) 0.42789(9) 0.0473 1.0000 Uani . . . . . .
C22 C 0.8939(5) 0.5795(2) 0.40421(10) 0.0671 1.0000 Uani . . . . . .
C23 C 0.9357(6) 0.6471(2) 0.40867(11) 0.0781 1.0000 Uani . . . . . .
C24 C 0.9005(6) 0.6830(2) 0.43818(10) 0.0667 1.0000 Uani . . . . . .
C25 C 0.7699(4) 0.58318(16) 0.45686(8) 0.0410 1.0000 Uani . . . . . .
C26 C 0.7888(3) 0.38239(16) 0.47344(9) 0.0388 1.0000 Uani . . . . . .
C27 C 0.7621(3) 0.41082(16) 0.56947(8) 0.0362 1.0000 Uani . . . . . .
C28 C 0.7809(4) 0.61779(16) 0.55062(8) 0.0419 1.0000 Uani . . . . . .
C29 C 1.0769(4) 0.55719(17) 0.60844(8) 0.0404 1.0000 Uani D . . . . .
N30 N 1.0414(3) 0.49352(15) 0.62123(7) 0.0448 1.0000 Uani D . . . . .
O31 O 1.1766(3) 0.59021(13) 0.62073(7) 0.0544 1.0000 Uani . . . . . .
O32 O 0.6902(2) 0.55159(12) 0.48151(6) 0.0443 1.0000 Uani D . . . . .
C33 C 0.5397(3) 0.53858(18) 0.47402(12) 0.0610 1.0000 Uani D . . . . .
C34 C 0.4539(4) 0.6040(2) 0.47312(12) 0.0676 1.0000 Uani D . . . . .
C35 C 0.3002(5) 0.5864(3) 0.46486(17) 0.0923 1.0000 Uani D . . . . .
O36 O 0.6442(2) 0.37386(11) 0.47083(6) 0.0426 1.0000 Uani . . . . . .
C37 C 0.6082(4) 0.30898(18) 0.45319(10) 0.0480 1.0000 Uani . . . . . .
C38 C 0.4522(4) 0.30403(19) 0.44982(9) 0.0478 1.0000 Uani . . . . . .
C39 C 0.3895(5) 0.3583(2) 0.42600(11) 0.0617 1.0000 Uani . . . . . .
O40 O 0.6344(2) 0.42798(11) 0.55526(6) 0.0406 1.0000 Uani D U . . . .
C41 C 0.5173(4) 0.3877(3) 0.57004(15) 0.0561 0.788(7) Uani D U P 1 1 .
C42 C 0.3848(4) 0.4038(2) 0.55056(16) 0.0592 0.788(7) Uani D U P 1 1 .
C43 C 0.3337(6) 0.4791(2) 0.55600(17) 0.0687 0.788(7) Uani D U P 1 1 .
C241 C 0.5227(12) 0.4162(10) 0.5807(3) 0.0556 0.212(7) Uani D U P 1 2 .
C242 C 0.3878(12) 0.4499(9) 0.5684(5) 0.0596 0.212(7) Uani D U P 1 2 .
C243 C 0.329(2) 0.4101(13) 0.5376(5) 0.0731 0.212(7) Uani D U P 1 2 .
O44 O 0.6360(3) 0.61857(12) 0.55010(7) 0.0503 1.0000 Uani D U . . . .
C45 C 0.6025(6) 0.6740(3) 0.57543(19) 0.0457 0.524(8) Uani D U P 2 1 .
C46 C 0.4444(6) 0.6730(3) 0.57890(19) 0.0543 0.524(8) Uani D U P 2 1 .
C47 C 0.3957(10) 0.7247(4) 0.6062(2) 0.0511 0.524(8) Uani D U P 2 1 .
C245 C 0.5496(10) 0.6764(4) 0.56292(16) 0.0504 0.476(8) Uani D U P 2 2 .
C246 C 0.5354(10) 0.6690(3) 0.60069(15) 0.0524 0.476(8) Uani D U P 2 2 .
C247 C 0.4591(14) 0.7347(5) 0.6137(3) 0.0670 0.476(8) Uani D U P 2 2 .
C101 C 1.4019(5) 0.66395(18) 0.31399(9) 0.0543 1.0000 Uani . . . . . .
C102 C 1.3667(5) 0.69684(17) 0.27990(9) 0.0525 1.0000 Uani . . . . . .
C103 C 1.4330(4) 0.65602(17) 0.25131(8) 0.0433 1.0000 Uani . . . . . .
C104 C 1.5790(4) 0.65465(17) 0.24849(9) 0.0459 1.0000 Uani . . . . . .
C105 C 1.6444(4) 0.61819(18) 0.22290(9) 0.0432 1.0000 Uani . . . . . .
C106 C 1.5650(3) 0.57727(16) 0.20067(8) 0.0370 1.0000 Uani . . . . . .
C107 C 1.4183(3) 0.57503(15) 0.20382(8) 0.0350 1.0000 Uani . . . . . .
C108 C 1.3334(4) 0.52437(17) 0.18296(9) 0.0425 1.0000 Uani . . . . . .
C109 C 1.3832(4) 0.45201(17) 0.19266(8) 0.0392 1.0000 Uani . . . . . .
C110 C 1.5162(4) 0.42987(18) 0.18221(9) 0.0419 1.0000 Uani D . . . . .
C111 C 1.5667(4) 0.36358(19) 0.19086(10) 0.0517 1.0000 Uani . . . . . .
C112 C 1.4918(5) 0.32430(18) 0.21362(12) 0.0577 1.0000 Uani . . . . . .
C113 C 1.3669(4) 0.34830(17) 0.22845(10) 0.0499 1.0000 Uani . . . . . .
C114 C 1.3104(5) 0.31676(19) 0.26094(11) 0.0611 1.0000 Uani . . . . . .
C115 C 1.3868(4) 0.35159(18) 0.29018(11) 0.0537 1.0000 Uani . . . . . .
C116 C 1.5327(5) 0.3470(2) 0.29264(13) 0.0699 1.0000 Uani . . . . . .
C117 C 1.6060(5) 0.3846(3) 0.31657(14) 0.0812 1.0000 Uani . . . . . .
C118 C 1.5377(5) 0.4309(3) 0.33757(12) 0.0667 1.0000 Uani . . . . . .
C119 C 1.3925(5) 0.4370(2) 0.33646(10) 0.0539 1.0000 Uani . . . . . .
C120 C 1.3205(5) 0.4913(2) 0.35894(10) 0.0656 1.0000 Uani . . . . . .
C121 C 1.3784(6) 0.5638(2) 0.3521(1) 0.0641 1.0000 Uani . . . . . .
C122 C 1.4782(7) 0.5956(3) 0.37292(11) 0.0832 1.0000 Uani . . . . . .
C123 C 1.5408(8) 0.6586(3) 0.36524(12) 0.0920 1.0000 Uani . . . . . .
C124 C 1.5015(6) 0.6930(2) 0.33578(11) 0.0776 1.0000 Uani . . . . . .
C125 C 1.3394(4) 0.59997(19) 0.32263(9) 0.0489 1.0000 Uani . . . . . .
C126 C 1.3189(4) 0.3949(2) 0.31356(10) 0.0532 1.0000 Uani . . . . . .
C127 C 1.3099(4) 0.40967(18) 0.21540(9) 0.0442 1.0000 Uani . . . . . .
C128 C 1.3536(4) 0.61813(17) 0.22806(8) 0.0390 1.0000 Uani . . . . . .
C129 C 1.6423(4) 0.54046(18) 0.17310(8) 0.0404 1.0000 Uani D . . . . .
N130 N 1.6035(3) 0.47636(16) 0.16289(7) 0.0458 1.0000 Uani D . . . . .
O131 O 1.7442(3) 0.57150(13) 0.15976(7) 0.0579 1.0000 Uani . . . . . .
O132 O 1.2428(3) 0.56930(14) 0.30121(7) 0.0540 1.0000 Uani D . . . . .
C133 C 1.1029(4) 0.5943(3) 0.31119(14) 0.0895 1.0000 Uani D . . . . .
C134 C 0.9991(5) 0.5529(3) 0.29132(15) 0.0932 1.0000 Uani D . . . . .
C135 C 0.8485(5) 0.5720(4) 0.30289(16) 0.1057 1.0000 Uani D . . . . .
O136 O 1.1735(3) 0.39727(17) 0.31355(8) 0.0676 1.0000 Uani D U . . . .
C137 C 1.1264(5) 0.3451(4) 0.33889(18) 0.0814 0.783(10) Uani D U P 3 1 .
C138 C 0.9687(6) 0.3486(5) 0.3397(2) 0.0905 0.783(10) Uani D U P 3 1 .
C139 C 0.9122(8) 0.3002(4) 0.36734(18) 0.0781 0.783(10) Uani D U P 3 1 .
C337 C 1.073(2) 0.3398(9) 0.3200(4) 0.0761 0.218(10) Uani D U P 3 2 .
C338 C 1.019(3) 0.3491(10) 0.3556(5) 0.0770 0.218(10) Uani D U P 3 2 .
C339 C 0.970(3) 0.2762(11) 0.3671(6) 0.0766 0.218(10) Uani D U P 3 2 .
O140 O 1.1772(2) 0.43168(13) 0.22643(7) 0.0480 1.0000 Uani . . . . . .
C141 C 1.0692(5) 0.4107(3) 0.20217(12) 0.0708 1.0000 Uani . . . . . .
C142 C 0.9291(5) 0.4397(3) 0.21364(13) 0.0767 1.0000 Uani . . . . . .
C143 C 0.8789(7) 0.4021(4) 0.24472(16) 0.1016 1.0000 Uani . . . . . .
O144 O 1.2098(3) 0.62249(14) 0.22856(7) 0.0538 1.0000 Uani D U . . . .
C145 C 1.1711(5) 0.6756(3) 0.20265(14) 0.0537 0.723(6) Uani D U P 4 1 .
C146 C 1.0137(5) 0.6740(3) 0.19901(15) 0.0626 0.723(6) Uani D U P 4 1 .
C147 C 0.9658(8) 0.7277(3) 0.17271(19) 0.0738 0.723(6) Uani D U P 4 1 .
C345 C 1.1200(17) 0.6802(6) 0.2170(3) 0.0556 0.277(6) Uani D U P 4 2 .
C346 C 1.1007(16) 0.6728(6) 0.1794(3) 0.0590 0.277(6) Uani D U P 4 2 .
C347 C 1.035(2) 0.7420(8) 0.1673(5) 0.0776 0.277(6) Uani D U P 4 2 .
H21 H 0.6792 0.6863 0.5016 0.0644 1.0000 Uiso R . . . . .
H22 H 0.8193 0.7368 0.4941 0.0640 1.0000 Uiso R . . . . .
H41 H 1.0551 0.6775 0.5113 0.0625 1.0000 Uiso R . . . . .
H51 H 1.1723 0.6281 0.5572 0.0605 1.0000 Uiso R . . . . .
H81 H 0.6617 0.5295 0.5931 0.0455 1.0000 Uiso R . . . . .
H82 H 0.7786 0.5426 0.6236 0.0458 1.0000 Uiso R . . . . .
H111 H 1.1018 0.3636 0.6127 0.0691 1.0000 Uiso R . . . . .
H121 H 0.9954 0.2845 0.5734 0.0614 1.0000 Uiso R . . . . .
H141 H 0.6775 0.3130 0.5246 0.0602 1.0000 Uiso R . . . . .
H142 H 0.8189 0.2616 0.5276 0.0610 1.0000 Uiso R . . . . .
H161 H 1.0593 0.3302 0.5185 0.0641 1.0000 Uiso R . . . . .
H171 H 1.1785 0.3979 0.4768 0.0762 1.0000 Uiso R . . . . .
H181 H 1.0565 0.4605 0.4362 0.0646 1.0000 Uiso R . . . . .
H202 H 0.8049 0.4515 0.4003 0.0558 1.0000 Uiso R . . . . .
H201 H 0.6726 0.4560 0.4256 0.0560 1.0000 Uiso R . . . . .
H221 H 0.9192 0.5535 0.3836 0.0842 1.0000 Uiso R . . . . .
H231 H 0.9910 0.6688 0.3915 0.0918 1.0000 Uiso R . . . . .
H241 H 0.9346 0.7273 0.4419 0.0843 1.0000 Uiso R . . . . .
H331 H 0.5354 0.5161 0.4507 0.0773 1.0000 Uiso R . . . . .
H332 H 0.5031 0.5064 0.4919 0.0776 1.0000 Uiso R . . . . .
H342 H 0.4945 0.6362 0.4543 0.0833 1.0000 Uiso R . . . . .
H341 H 0.4612 0.6252 0.4969 0.0823 1.0000 Uiso R . . . . .
H371 H 0.6502 0.3104 0.4289 0.0588 1.0000 Uiso R . . . . .
H372 H 0.6424 0.2700 0.4669 0.0593 1.0000 Uiso R . . . . .
H382 H 0.4318 0.2560 0.4394 0.0672 1.0000 Uiso R . . . . .
H381 H 0.4173 0.3066 0.4743 0.0667 1.0000 Uiso R . . . . .
H391 H 0.2950 0.3409 0.4167 0.1046 1.0000 Uiso R . . . . .
H392 H 0.4564 0.3629 0.4070 0.1044 1.0000 Uiso R . . . . .
H393 H 0.3735 0.4050 0.4358 0.1046 1.0000 Uiso R . . . . .
H412 H 0.5432 0.3382 0.5632 0.0647 0.788(7) Uiso R . P 1 1 .
H411 H 0.5043 0.3953 0.5956 0.0658 0.788(7) Uiso R . P 1 1 .
H421 H 0.4070 0.3983 0.5267 0.0688 0.788(7) Uiso R . P 1 1 .
H422 H 0.3047 0.3728 0.5564 0.0685 0.788(7) Uiso R . P 1 1 .
H431 H 0.2496 0.4854 0.5412 0.0999 0.788(7) Uiso R . P 1 1 .
H432 H 0.4101 0.5096 0.5466 0.0994 0.788(7) Uiso R . P 1 1 .
H433 H 0.3114 0.4905 0.5799 0.1008 0.788(7) Uiso R . P 1 1 .
H2412 H 0.5144 0.3662 0.5858 0.0615 0.212(7) Uiso R . P 1 2 .
H2411 H 0.5491 0.4418 0.6017 0.0611 0.212(7) Uiso R . P 1 2 .
H2421 H 0.3137 0.4404 0.5853 0.0692 0.212(7) Uiso R . P 1 2 .
H2422 H 0.3973 0.5002 0.5642 0.0694 0.212(7) Uiso R . P 1 2 .
H2431 H 0.2367 0.4306 0.5300 0.0998 0.212(7) Uiso R . P 1 2 .
H2432 H 0.3199 0.3582 0.5406 0.1000 0.212(7) Uiso R . P 1 2 .
H2433 H 0.4041 0.4220 0.5211 0.1002 0.212(7) Uiso R . P 1 2 .
H451 H 0.6323 0.7199 0.5665 0.0611 0.524(8) Uiso R . P 2 1 .
H452 H 0.6507 0.6643 0.5969 0.0612 0.524(8) Uiso R . P 2 1 .
H461 H 0.3941 0.6819 0.5566 0.0704 0.524(8) Uiso R . P 2 1 .
H462 H 0.4198 0.6253 0.5874 0.0702 0.524(8) Uiso R . P 2 1 .
H472 H 0.2938 0.7221 0.6080 0.0621 0.524(8) Uiso R . P 2 1 .
H471 H 0.4251 0.7726 0.6008 0.0624 0.524(8) Uiso R . P 2 1 .
H473 H 0.4323 0.7108 0.6286 0.0629 0.524(8) Uiso R . P 2 1 .
H2451 H 0.4551 0.6725 0.5523 0.0763 0.476(8) Uiso R . P 2 2 .
H2452 H 0.5893 0.7217 0.5553 0.0764 0.476(8) Uiso R . P 2 2 .
H2461 H 0.4952 0.6246 0.6088 0.0733 0.476(8) Uiso R . P 2 2 .
H2462 H 0.6318 0.6707 0.6101 0.0732 0.476(8) Uiso R . P 2 2 .
H2472 H 0.4357 0.7249 0.6375 0.0913 0.476(8) Uiso R . P 2 2 .
H2471 H 0.3703 0.7390 0.6011 0.0911 0.476(8) Uiso R . P 2 2 .
H2473 H 0.5140 0.7789 0.6132 0.0911 0.476(8) Uiso R . P 2 2 .
H1021 H 1.2620 0.6955 0.2774 0.0604 1.0000 Uiso R . . . . .
H1022 H 1.4049 0.7470 0.2803 0.0589 1.0000 Uiso R . . . . .
H1041 H 1.6356 0.6786 0.2651 0.0592 1.0000 Uiso R . . . . .
H1051 H 1.7447 0.6172 0.2216 0.0500 1.0000 Uiso R . . . . .
H1081 H 1.3471 0.5316 0.1569 0.0536 1.0000 Uiso R . . . . .
H1082 H 1.2321 0.5281 0.1881 0.0531 1.0000 Uiso R . . . . .
H1111 H 1.6538 0.3467 0.1801 0.0739 1.0000 Uiso R . . . . .
H1121 H 1.5267 0.2776 0.2218 0.0646 1.0000 Uiso R . . . . .
H1141 H 1.3337 0.2672 0.2622 0.0779 1.0000 Uiso R . . . . .
H1142 H 1.2014 0.3210 0.2616 0.0777 1.0000 Uiso R . . . . .
H1171 H 1.7060 0.3811 0.3171 0.1155 1.0000 Uiso R . . . . .
H1181 H 1.5899 0.4564 0.3550 0.0864 1.0000 Uiso R . . . . .
H1201 H 1.2216 0.4942 0.3536 0.0789 1.0000 Uiso R . . . . .
H1202 H 1.3293 0.4783 0.3834 0.0786 1.0000 Uiso R . . . . .
H1221 H 1.5143 0.5720 0.3938 0.1120 1.0000 Uiso R . . . . .
H1231 H 1.6101 0.6798 0.3803 0.1114 1.0000 Uiso R . . . . .
H1241 H 1.5445 0.7373 0.3289 0.0915 1.0000 Uiso R . . . . .
H1331 H 1.0941 0.6450 0.3050 0.1367 1.0000 Uiso R . . . . .
H1332 H 1.0867 0.5847 0.3347 0.1363 1.0000 Uiso R . . . . .
H1342 H 1.0160 0.5663 0.2662 0.1283 1.0000 Uiso R . . . . .
H1341 H 1.0257 0.5026 0.2949 0.1288 1.0000 Uiso R . . . . .
H1351 H 0.7768 0.5535 0.2870 0.1432 1.0000 Uiso R . . . . .
H1353 H 0.8418 0.6227 0.3043 0.1432 1.0000 Uiso R . . . . .
H1352 H 0.8393 0.5538 0.3260 0.1435 1.0000 Uiso R . . . . .
H1371 H 1.1614 0.2983 0.3344 0.0993 0.783(10) Uiso R . P 3 1 .
H1372 H 1.1581 0.3592 0.3625 0.0991 0.783(10) Uiso R . P 3 1 .
H1382 H 0.9391 0.3340 0.3164 0.0880 0.783(10) Uiso R . P 3 1 .
H1381 H 0.9290 0.3961 0.3457 0.0886 0.783(10) Uiso R . P 3 1 .
H1391 H 0.8098 0.3085 0.3692 0.0982 0.783(10) Uiso R . P 3 1 .
H1392 H 0.9334 0.2533 0.3584 0.0982 0.783(10) Uiso R . P 3 1 .
H1393 H 0.9608 0.3106 0.3889 0.0992 0.783(10) Uiso R . P 3 1 .
H3372 H 1.0259 0.3142 0.3022 0.0951 0.218(10) Uiso R . P 3 2 .
H3371 H 1.1389 0.3093 0.3315 0.0952 0.218(10) Uiso R . P 3 2 .
H3382 H 0.9373 0.3687 0.3439 0.0935 0.218(10) Uiso R . P 3 2 .
H3381 H 1.0601 0.3858 0.3699 0.0931 0.218(10) Uiso R . P 3 2 .
H3391 H 0.8705 0.2655 0.3623 0.1114 0.218(10) Uiso R . P 3 2 .
H3392 H 1.0306 0.2358 0.3621 0.1111 0.218(10) Uiso R . P 3 2 .
H3393 H 0.9803 0.2908 0.3909 0.1112 0.218(10) Uiso R . P 3 2 .
H1412 H 1.0926 0.4274 0.1773 0.0985 1.0000 Uiso R . . . . .
H1411 H 1.0569 0.3601 0.2067 0.0976 1.0000 Uiso R . . . . .
H1422 H 0.8541 0.4356 0.1969 0.0990 1.0000 Uiso R . . . . .
H1421 H 0.9500 0.4902 0.2191 0.0987 1.0000 Uiso R . . . . .
H1452 H 1.2140 0.6629 0.1802 0.0677 0.723(6) Uiso R . P 4 1 .
H1451 H 1.2024 0.7234 0.2091 0.0681 0.723(6) Uiso R . P 4 1 .
H1461 H 0.9801 0.6280 0.1924 0.0853 0.723(6) Uiso R . P 4 1 .
H1462 H 0.9753 0.6879 0.2216 0.0852 0.723(6) Uiso R . P 4 1 .
H1472 H 0.8683 0.7143 0.1639 0.0906 0.723(6) Uiso R . P 4 1 .
H1471 H 1.0333 0.7277 0.1520 0.0911 0.723(6) Uiso R . P 4 1 .
H1473 H 0.9620 0.7737 0.1838 0.0909 0.723(6) Uiso R . P 4 1 .
H3452 H 1.0274 0.6798 0.2277 0.0700 0.277(6) Uiso R . P 4 2 .
H3451 H 1.1641 0.7247 0.2228 0.0701 0.277(6) Uiso R . P 4 2 .
H3461 H 1.0552 0.6292 0.1734 0.0833 0.277(6) Uiso R . P 4 2 .
H3462 H 1.1944 0.6723 0.1691 0.0828 0.277(6) Uiso R . P 4 2 .
H3472 H 1.0444 0.7407 0.1423 0.0860 0.277(6) Uiso R . P 4 2 .
H3471 H 0.9352 0.7379 0.1737 0.0866 0.277(6) Uiso R . P 4 2 .
H3473 H 1.0765 0.7860 0.1755 0.0860 0.277(6) Uiso R . P 4 2 .
H1301 H 1.661(3) 0.4534(11) 0.1480(8) 0.052(2) 1.0000 Uiso D . . . . .
H301 H 1.099(3) 0.4761(11) 0.6366(8) 0.053(2) 1.0000 Uiso D . . . . .
H1161 H 1.5830 0.3171 0.2777 0.0834 1.0000 Uiso R . . . . .
H351 H 0.2451 0.6280 0.4644 0.1096 1.0000 Uiso R . . . . .
H352 H 0.2643 0.5557 0.4817 0.1096 1.0000 Uiso R . . . . .
H353 H 0.2958 0.5640 0.4434 0.1096 1.0000 Uiso R . . . . .
H1431 H 0.7913 0.4212 0.2518 0.1210 1.0000 Uiso R . . . . .
H1432 H 0.9469 0.4079 0.2622 0.1210 1.0000 Uiso R . . . . .
H1433 H 0.8676 0.3537 0.2400 0.1210 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.053937(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.524(5) yes
C1 . C24 . 1.391(5) yes
C1 . C25 . 1.388(5) yes
C2 . C3 . 1.518(5) yes
C2 . H21 . 1.013 no
C2 . H22 . 0.996 no
C3 . C4 . 1.384(6) yes
C3 . C28 . 1.397(5) yes
C4 . C5 . 1.385(5) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.398(5) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.400(5) yes
C6 . C29 . 1.489(5) yes
C7 . C8 . 1.508(4) yes
C7 . C28 . 1.398(4) yes
C8 . C9 . 1.506(4) yes
C8 . H81 . 1.033 no
C8 . H82 . 1.037 no
C9 . C10 . 1.386(5) yes
C9 . C27 . 1.399(4) yes
C10 . C11 . 1.379(5) yes
C10 . N30 . 1.424(4) yes
C11 . C12 . 1.370(5) yes
C11 . H111 . 0.990 no
C12 . C13 . 1.395(5) yes
C12 . H121 . 0.980 no
C13 . C14 . 1.519(5) yes
C13 . C27 . 1.398(5) yes
C14 . C15 . 1.538(5) yes
C14 . H141 . 1.031 no
C14 . H142 . 0.997 no
C15 . C16 . 1.387(5) yes
C15 . C26 . 1.388(5) yes
C16 . C17 . 1.373(6) yes
C16 . H161 . 1.006 no
C17 . C18 . 1.374(6) yes
C17 . H171 . 0.952 no
C18 . C19 . 1.401(5) yes
C18 . H181 . 0.965 no
C19 . C20 . 1.510(5) yes
C19 . C26 . 1.411(5) yes
C20 . C21 . 1.499(5) yes
C20 . H202 . 1.024 no
C20 . H201 . 1.024 no
C21 . C22 . 1.390(5) yes
C21 . C25 . 1.411(5) yes
C22 . C23 . 1.360(6) yes
C22 . H221 . 0.984 no
C23 . C24 . 1.393(6) yes
C23 . H231 . 0.952 no
C24 . H241 . 0.917 no
C25 . O32 . 1.372(4) yes
C26 . O36 . 1.383(4) yes
C27 . O40 . 1.373(4) yes
C28 . O44 . 1.373(5) yes
C29 . N30 . 1.359(4) yes
C29 . O31 . 1.235(4) yes
N30 . H301 . 0.881(18) no
O32 . C33 . 1.477(4) yes
C33 . C34 . 1.490(4) yes
C33 . H331 . 1.018 no
C33 . H332 . 0.998 no
C34 . C35 . 1.530(4) yes
C34 . H342 . 1.038 no
C34 . H341 . 1.027 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O36 . C37 . 1.461(4) yes
C37 . C38 . 1.487(5) yes
C37 . H371 . 1.041 no
C37 . H372 . 0.975 no
C38 . C39 . 1.521(6) yes
C38 . H382 . 1.023 no
C38 . H381 . 1.023 no
C39 . H391 . 1.023 no
C39 . H392 . 0.987 no
C39 . H393 . 0.983 no
O40 . C41 . 1.470(4) yes
O40 . C241 . 1.477(5) yes
C41 . C42 . 1.504(4) yes
C41 . H412 . 1.012 no
C41 . H411 . 1.026 no
C42 . C43 . 1.533(4) yes
C42 . H421 . 0.972 no
C42 . H422 . 0.989 no
C43 . H431 . 0.996 no
C43 . H432 . 1.001 no
C43 . H433 . 0.992 no
C241 . C242 . 1.510(5) yes
C241 . H2412 . 0.980 no
C241 . H2411 . 0.993 no
C242 . C243 . 1.541(5) yes
C242 . H2421 . 0.986 no
C242 . H2422 . 0.979 no
C243 . H2431 . 0.999 no
C243 . H2432 . 1.002 no
C243 . H2433 . 0.993 no
O44 . C45 . 1.490(4) yes
O44 . C245 . 1.464(4) yes
C45 . C46 . 1.505(5) yes
C45 . H451 . 0.986 no
C45 . H452 . 0.983 no
C46 . C47 . 1.535(5) yes
C46 . H461 . 1.016 no
C46 . H462 . 0.998 no
C47 . H472 . 0.970 no
C47 . H471 . 0.979 no
C47 . H473 . 0.987 no
C245 . C246 . 1.505(5) yes
C245 . H2451 . 0.991 no
C245 . H2452 . 0.991 no
C246 . C247 . 1.536(5) yes
C246 . H2461 . 0.982 no
C246 . H2462 . 0.986 no
C247 . H2472 . 0.984 no
C247 . H2471 . 0.980 no
C247 . H2473 . 0.991 no
C101 . C102 . 1.523(5) yes
C101 . C124 . 1.392(7) yes
C101 . C125 . 1.399(6) yes
C102 . C103 . 1.509(5) yes
C102 . H1021 . 0.998 no
C102 . H1022 . 1.023 no
C103 . C104 . 1.388(5) yes
C103 . C128 . 1.390(5) yes
C104 . C105 . 1.375(5) yes
C104 . H1041 . 0.962 no
C105 . C106 . 1.396(5) yes
C105 . H1051 . 0.951 no
C106 . C107 . 1.396(5) yes
C106 . C129 . 1.489(4) yes
C107 . C108 . 1.504(4) yes
C107 . C128 . 1.404(4) yes
C108 . C109 . 1.509(5) yes
C108 . H1081 . 1.048 no
C108 . H1082 . 0.984 no
C109 . C110 . 1.392(5) yes
C109 . C127 . 1.394(5) yes
C110 . C111 . 1.395(5) yes
C110 . N130 . 1.433(4) yes
C111 . C112 . 1.369(6) yes
C111 . H1111 . 0.982 no
C112 . C113 . 1.398(5) yes
C112 . H1121 . 1.004 no
C113 . C114 . 1.516(5) yes
C113 . C127 . 1.389(5) yes
C114 . C115 . 1.517(6) yes
C114 . H1141 . 0.972 no
C114 . H1142 . 1.036 no
C115 . C116 . 1.389(6) yes
C115 . C126 . 1.397(5) yes
C116 . C117 . 1.376(7) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.374(7) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.381(6) yes
C118 . H1181 . 0.978 no
C119 . C120 . 1.526(6) yes
C119 . C126 . 1.396(6) yes
C120 . C121 . 1.512(6) yes
C120 . H1201 . 0.963 no
C120 . H1202 . 1.000 no
C121 . C122 . 1.392(7) yes
C121 . C125 . 1.404(5) yes
C122 . C123 . 1.375(8) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.388(7) yes
C123 . H1231 . 0.974 no
C124 . H1241 . 0.977 no
C125 . O132 . 1.377(5) yes
C126 . O136 . 1.379(5) yes
C127 . O140 . 1.395(4) yes
C128 . O144 . 1.365(4) yes
C129 . N130 . 1.340(4) yes
C129 . O131 . 1.249(4) yes
N130 . H1301 . 0.916(18) no
O132 . C133 . 1.464(4) yes
C133 . C134 . 1.486(4) yes
C133 . H1331 . 1.001 no
C133 . H1332 . 0.960 no
C134 . C135 . 1.543(4) yes
C134 . H1342 . 1.037 no
C134 . H1341 . 1.003 no
C135 . H1351 . 0.989 no
C135 . H1353 . 0.972 no
C135 . H1352 . 0.982 no
O136 . C137 . 1.481(4) yes
O136 . C337 . 1.474(5) yes
C137 . C138 . 1.496(4) yes
C137 . H1371 . 0.968 no
C137 . H1372 . 1.016 no
C138 . C139 . 1.527(4) yes
C138 . H1382 . 1.002 no
C138 . H1381 . 1.011 no
C139 . H1391 . 0.986 no
C139 . H1392 . 0.984 no
C139 . H1393 . 0.988 no
C337 . C338 . 1.505(5) yes
C337 . H3372 . 0.968 no
C337 . H3371 . 0.966 no
C338 . C339 . 1.538(5) yes
C338 . H3382 . 0.979 no
C338 . H3381 . 0.979 no
C339 . H3391 . 0.980 no
C339 . H3392 . 0.982 no
C339 . H3393 . 0.985 no
O140 . C141 . 1.458(5) yes
C141 . C142 . 1.508(7) yes
C141 . H1412 . 1.056 no
C141 . H1411 . 0.988 no
C142 . C143 . 1.499(7) yes
C142 . H1422 . 0.974 no
C142 . H1421 . 1.007 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
O144 . C145 . 1.487(4) yes
O144 . C345 . 1.465(5) yes
C145 . C146 . 1.499(4) yes
C145 . H1452 . 1.005 no
C145 . H1451 . 0.992 no
C146 . C147 . 1.529(4) yes
C146 . H1461 . 0.970 no
C146 . H1462 . 0.999 no
C147 . H1472 . 1.021 no
C147 . H1471 . 1.038 no
C147 . H1473 . 0.981 no
C345 . C346 . 1.502(5) yes
C345 . H3452 . 0.974 no
C345 . H3451 . 0.975 no
C346 . C347 . 1.537(5) yes
C346 . H3461 . 0.967 no
C346 . H3462 . 0.977 no
C347 . H3472 . 0.992 no
C347 . H3471 . 0.984 no
C347 . H3473 . 0.982 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.9(3) yes
C2 . C1 . C25 . 120.4(3) yes
C24 . C1 . C25 . 118.6(3) yes
C1 . C2 . C3 . 111.9(3) yes
C1 . C2 . H21 . 112.7 no
C3 . C2 . H21 . 104.9 no
C1 . C2 . H22 . 107.6 no
C3 . C2 . H22 . 107.4 no
H21 . C2 . H22 . 112.2 no
C2 . C3 . C4 . 120.3(3) yes
C2 . C3 . C28 . 121.5(3) yes
C4 . C3 . C28 . 118.2(3) yes
C3 . C4 . C5 . 121.7(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 119.7(4) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 119.6(3) yes
C5 . C6 . C29 . 117.2(3) yes
C7 . C6 . C29 . 123.0(3) yes
C6 . C7 . C8 . 120.6(3) yes
C6 . C7 . C28 . 119.1(3) yes
C8 . C7 . C28 . 120.1(3) yes
C7 . C8 . C9 . 106.8(2) yes
C7 . C8 . H81 . 113.3 no
C9 . C8 . H81 . 108.6 no
C7 . C8 . H82 . 111.4 no
C9 . C8 . H82 . 110.4 no
H81 . C8 . H82 . 106.4 no
C8 . C9 . C10 . 118.7(3) yes
C8 . C9 . C27 . 122.2(3) yes
C10 . C9 . C27 . 118.5(3) yes
C9 . C10 . C11 . 121.1(3) yes
C9 . C10 . N30 . 120.2(3) yes
C11 . C10 . N30 . 118.7(3) yes
C10 . C11 . C12 . 119.0(3) yes
C10 . C11 . H111 . 117.7 no
C12 . C11 . H111 . 123.1 no
C11 . C12 . C13 . 121.9(3) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 121.2(3) yes
C12 . C13 . C27 . 117.6(3) yes
C14 . C13 . C27 . 119.4(3) yes
C13 . C14 . C15 . 106.7(3) yes
C13 . C14 . H141 . 111.1 no
C15 . C14 . H141 . 110.8 no
C13 . C14 . H142 . 111.9 no
C15 . C14 . H142 . 105.8 no
H141 . C14 . H142 . 110.3 no
C14 . C15 . C16 . 120.1(3) yes
C14 . C15 . C26 . 121.4(3) yes
C16 . C15 . C26 . 118.2(3) yes
C15 . C16 . C17 . 121.3(4) yes
C15 . C16 . H161 . 116.7 no
C17 . C16 . H161 . 121.9 no
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C19 . 120.6(4) yes
C17 . C18 . H181 . 118.7 no
C19 . C18 . H181 . 120.7 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . C26 . 117.7(3) yes
C20 . C19 . C26 . 122.1(3) yes
C19 . C20 . C21 . 110.6(3) yes
C19 . C20 . H202 . 108.3 no
C21 . C20 . H202 . 110.5 no
C19 . C20 . H201 . 108.6 no
C21 . C20 . H201 . 115.2 no
H202 . C20 . H201 . 103.1 no
C20 . C21 . C22 . 120.7(3) yes
C20 . C21 . C25 . 121.9(3) yes
C22 . C21 . C25 . 117.2(3) yes
C21 . C22 . C23 . 121.9(4) yes
C21 . C22 . H221 . 117.2 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 120.4(4) yes
C22 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 120.9 no
C23 . C24 . C1 . 120.0(4) yes
C23 . C24 . H241 . 120.2 no
C1 . C24 . H241 . 119.7 no
C21 . C25 . C1 . 121.8(3) yes
C21 . C25 . O32 . 120.0(3) yes
C1 . C25 . O32 . 118.0(3) yes
C19 . C26 . C15 . 121.6(3) yes
C19 . C26 . O36 . 118.5(3) yes
C15 . C26 . O36 . 119.8(3) yes
C9 . C27 . C13 . 120.7(3) yes
C9 . C27 . O40 . 119.4(3) yes
C13 . C27 . O40 . 119.8(3) yes
C7 . C28 . C3 . 121.2(3) yes
C7 . C28 . O44 . 119.0(3) yes
C3 . C28 . O44 . 119.9(3) yes
C6 . C29 . N30 . 119.8(3) yes
C6 . C29 . O31 . 120.2(3) yes
N30 . C29 . O31 . 120.0(3) yes
C10 . N30 . C29 . 124.7(3) yes
C10 . N30 . H301 . 114.0(14) no
C29 . N30 . H301 . 116.2(14) no
C25 . O32 . C33 . 117.6(3) yes
O32 . C33 . C34 . 113.0(3) yes
O32 . C33 . H331 . 106.9 no
C34 . C33 . H331 . 108.0 no
O32 . C33 . H332 . 107.3 no
C34 . C33 . H332 . 110.0 no
H331 . C33 . H332 . 111.6 no
C33 . C34 . C35 . 109.9(3) yes
C33 . C34 . H342 . 108.2 no
C35 . C34 . H342 . 109.2 no
C33 . C34 . H341 . 105.8 no
C35 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 113.3 no
C34 . C35 . H351 . 110.1 no
C34 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.3 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C26 . O36 . C37 . 111.5(2) yes
O36 . C37 . C38 . 109.2(3) yes
O36 . C37 . H371 . 109.3 no
C38 . C37 . H371 . 107.4 no
O36 . C37 . H372 . 107.8 no
C38 . C37 . H372 . 109.3 no
H371 . C37 . H372 . 113.9 no
C37 . C38 . C39 . 113.6(3) yes
C37 . C38 . H382 . 106.3 no
C39 . C38 . H382 . 106.8 no
C37 . C38 . H381 . 103.5 no
C39 . C38 . H381 . 115.2 no
H382 . C38 . H381 . 111.1 no
C38 . C39 . H391 . 110.0 no
C38 . C39 . H392 . 106.2 no
H391 . C39 . H392 . 108.6 no
C38 . C39 . H393 . 115.8 no
H391 . C39 . H393 . 107.5 no
H392 . C39 . H393 . 108.5 no
C27 . O40 . C41 . 112.2(3) yes
C27 . O40 . C241 . 108.5(6) yes
O40 . C41 . C42 . 108.7(3) yes
O40 . C41 . H412 . 101.5 no
C42 . C41 . H412 . 104.9 no
O40 . C41 . H411 . 114.0 no
C42 . C41 . H411 . 111.9 no
H412 . C41 . H411 . 115.0 no
C41 . C42 . C43 . 112.6(4) yes
C41 . C42 . H421 . 107.1 no
C43 . C42 . H421 . 107.7 no
C41 . C42 . H422 . 113.5 no
C43 . C42 . H422 . 106.5 no
H421 . C42 . H422 . 109.3 no
C42 . C43 . H431 . 106.5 no
C42 . C43 . H432 . 105.3 no
H431 . C43 . H432 . 106.8 no
C42 . C43 . H433 . 114.0 no
H431 . C43 . H433 . 111.3 no
H432 . C43 . H433 . 112.4 no
O40 . C241 . C242 . 108.8(7) yes
O40 . C241 . H2412 . 110.1 no
C242 . C241 . H2412 . 114.4 no
O40 . C241 . H2411 . 108.2 no
C242 . C241 . H2411 . 105.9 no
H2412 . C241 . H2411 . 109.2 no
C241 . C242 . C243 . 110.8(9) yes
C241 . C242 . H2421 . 107.9 no
C243 . C242 . H2421 . 100.7 no
C241 . C242 . H2422 . 113.2 no
C243 . C242 . H2422 . 112.4 no
H2421 . C242 . H2422 . 111.1 no
C242 . C243 . H2431 . 111.2 no
C242 . C243 . H2432 . 115.0 no
H2431 . C243 . H2432 . 110.6 no
C242 . C243 . H2433 . 98.2 no
H2431 . C243 . H2433 . 110.2 no
H2432 . C243 . H2433 . 111.2 no
C28 . O44 . C45 . 102.2(3) yes
C28 . O44 . C245 . 124.2(5) yes
O44 . C45 . C46 . 105.3(4) yes
O44 . C45 . H451 . 109.4 no
C46 . C45 . H451 . 109.2 no
O44 . C45 . H452 . 110.3 no
C46 . C45 . H452 . 112.4 no
H451 . C45 . H452 . 110.0 no
C45 . C46 . C47 . 110.8(5) yes
C45 . C46 . H461 . 112.7 no
C47 . C46 . H461 . 111.2 no
C45 . C46 . H462 . 106.0 no
C47 . C46 . H462 . 106.3 no
H461 . C46 . H462 . 109.6 no
C46 . C47 . H472 . 108.5 no
C46 . C47 . H471 . 111.2 no
H472 . C47 . H471 . 110.3 no
C46 . C47 . H473 . 110.5 no
H472 . C47 . H473 . 105.7 no
H471 . C47 . H473 . 110.4 no
O44 . C245 . C246 . 108.8(4) yes
O44 . C245 . H2451 . 107.7 no
C246 . C245 . H2451 . 109.3 no
O44 . C245 . H2452 . 109.9 no
C246 . C245 . H2452 . 114.7 no
H2451 . C245 . H2452 . 106.2 no
C245 . C246 . C247 . 107.3(5) yes
C245 . C246 . H2461 . 116.1 no
C247 . C246 . H2461 . 114.4 no
C245 . C246 . H2462 . 106.6 no
C247 . C246 . H2462 . 106.5 no
H2461 . C246 . H2462 . 105.3 no
C246 . C247 . H2472 . 105.6 no
C246 . C247 . H2471 . 107.6 no
H2472 . C247 . H2471 . 107.8 no
C246 . C247 . H2473 . 116.2 no
H2472 . C247 . H2473 . 107.5 no
H2471 . C247 . H2473 . 111.7 no
C102 . C101 . C124 . 122.1(4) yes
C102 . C101 . C125 . 118.9(4) yes
C124 . C101 . C125 . 118.9(4) yes
C101 . C102 . C103 . 111.0(3) yes
C101 . C102 . H1021 . 107.1 no
C103 . C102 . H1021 . 109.1 no
C101 . C102 . H1022 . 107.1 no
C103 . C102 . H1022 . 110.3 no
H1021 . C102 . H1022 . 112.2 no
C102 . C103 . C104 . 119.0(3) yes
C102 . C103 . C128 . 122.6(3) yes
C104 . C103 . C128 . 118.4(3) yes
C103 . C104 . C105 . 121.2(3) yes
C103 . C104 . H1041 . 119.5 no
C105 . C104 . H1041 . 119.3 no
C104 . C105 . C106 . 120.2(3) yes
C104 . C105 . H1051 . 120.1 no
C106 . C105 . H1051 . 119.5 no
C105 . C106 . C107 . 119.9(3) yes
C105 . C106 . C129 . 117.3(3) yes
C107 . C106 . C129 . 122.7(3) yes
C106 . C107 . C108 . 120.2(3) yes
C106 . C107 . C128 . 118.5(3) yes
C108 . C107 . C128 . 121.1(3) yes
C107 . C108 . C109 . 106.4(3) yes
C107 . C108 . H1081 . 112.9 no
C109 . C108 . H1081 . 109.3 no
C107 . C108 . H1082 . 111.1 no
C109 . C108 . H1082 . 108.6 no
H1081 . C108 . H1082 . 108.4 no
C108 . C109 . C110 . 119.0(3) yes
C108 . C109 . C127 . 122.6(3) yes
C110 . C109 . C127 . 117.8(3) yes
C109 . C110 . C111 . 120.9(3) yes
C109 . C110 . N130 . 119.5(3) yes
C111 . C110 . N130 . 119.6(3) yes
C110 . C111 . C112 . 118.7(3) yes
C110 . C111 . H1111 . 118.7 no
C112 . C111 . H1111 . 122.6 no
C111 . C112 . C113 . 122.3(4) yes
C111 . C112 . H1121 . 121.8 no
C113 . C112 . H1121 . 115.8 no
C112 . C113 . C114 . 121.6(4) yes
C112 . C113 . C127 . 116.8(3) yes
C114 . C113 . C127 . 120.8(3) yes
C113 . C114 . C115 . 107.6(3) yes
C113 . C114 . H1141 . 110.3 no
C115 . C114 . H1141 . 106.3 no
C113 . C114 . H1142 . 109.9 no
C115 . C114 . H1142 . 115.1 no
H1141 . C114 . H1142 . 107.5 no
C114 . C115 . C116 . 120.0(4) yes
C114 . C115 . C126 . 122.9(4) yes
C116 . C115 . C126 . 116.7(4) yes
C115 . C116 . C117 . 121.2(4) yes
C115 . C116 . H1161 . 119.6 no
C117 . C116 . H1161 . 119.2 no
C116 . C117 . C118 . 120.9(5) yes
C116 . C117 . H1171 . 118.7 no
C118 . C117 . H1171 . 120.2 no
C117 . C118 . C119 . 120.3(5) yes
C117 . C118 . H1181 . 120.5 no
C119 . C118 . H1181 . 119.0 no
C118 . C119 . C120 . 118.9(4) yes
C118 . C119 . C126 . 118.0(4) yes
C120 . C119 . C126 . 123.0(4) yes
C119 . C120 . C121 . 110.9(3) yes
C119 . C120 . H1201 . 110.3 no
C121 . C120 . H1201 . 105.1 no
C119 . C120 . H1202 . 110.9 no
C121 . C120 . H1202 . 111.6 no
H1201 . C120 . H1202 . 107.9 no
C120 . C121 . C122 . 122.7(4) yes
C120 . C121 . C125 . 120.2(4) yes
C122 . C121 . C125 . 117.0(4) yes
C121 . C122 . C123 . 122.9(4) yes
C121 . C122 . H1221 . 121.5 no
C123 . C122 . H1221 . 115.4 no
C122 . C123 . C124 . 118.9(5) yes
C122 . C123 . H1231 . 121.4 no
C124 . C123 . H1231 . 119.7 no
C101 . C124 . C123 . 120.8(5) yes
C101 . C124 . H1241 . 117.2 no
C123 . C124 . H1241 . 122.0 no
C121 . C125 . C101 . 121.3(4) yes
C121 . C125 . O132 . 118.4(4) yes
C101 . C125 . O132 . 120.2(3) yes
C115 . C126 . C119 . 122.6(4) yes
C115 . C126 . O136 . 118.6(4) yes
C119 . C126 . O136 . 118.7(4) yes
C109 . C127 . C113 . 122.3(3) yes
C109 . C127 . O140 . 118.4(3) yes
C113 . C127 . O140 . 119.2(3) yes
C107 . C128 . C103 . 121.3(3) yes
C107 . C128 . O144 . 118.8(3) yes
C103 . C128 . O144 . 119.9(3) yes
C106 . C129 . N130 . 121.1(3) yes
C106 . C129 . O131 . 117.7(3) yes
N130 . C129 . O131 . 121.2(3) yes
C110 . N130 . C129 . 124.3(3) yes
C110 . N130 . H1301 . 113.0(13) no
C129 . N130 . H1301 . 117.8(13) no
C125 . O132 . C133 . 107.3(3) yes
O132 . C133 . C134 . 106.4(3) yes
O132 . C133 . H1331 . 109.0 no
C134 . C133 . H1331 . 109.3 no
O132 . C133 . H1332 . 110.0 no
C134 . C133 . H1332 . 107.7 no
H1331 . C133 . H1332 . 114.1 no
C133 . C134 . C135 . 109.2(4) yes
C133 . C134 . H1342 . 105.7 no
C135 . C134 . H1342 . 111.6 no
C133 . C134 . H1341 . 105.6 no
C135 . C134 . H1341 . 114.7 no
H1342 . C134 . H1341 . 109.5 no
C134 . C135 . H1351 . 111.3 no
C134 . C135 . H1353 . 108.2 no
H1351 . C135 . H1353 . 110.2 no
C134 . C135 . H1352 . 105.9 no
H1351 . C135 . H1352 . 113.7 no
H1353 . C135 . H1352 . 107.2 no
C126 . O136 . C137 . 106.2(3) yes
C126 . O136 . C337 . 128.4(11) yes
O136 . C137 . C138 . 106.6(4) yes
O136 . C137 . H1371 . 113.1 no
C138 . C137 . H1371 . 112.8 no
O136 . C137 . H1372 . 110.6 no
C138 . C137 . H1372 . 105.3 no
H1371 . C137 . H1372 . 108.2 no
C137 . C138 . C139 . 109.8(4) yes
C137 . C138 . H1382 . 104.4 no
C139 . C138 . H1382 . 113.0 no
C137 . C138 . H1381 . 114.6 no
C139 . C138 . H1381 . 104.2 no
H1382 . C138 . H1381 . 111.1 no
C138 . C139 . H1391 . 107.6 no
C138 . C139 . H1392 . 102.8 no
H1391 . C139 . H1392 . 112.1 no
C138 . C139 . H1393 . 109.4 no
H1391 . C139 . H1393 . 111.2 no
H1392 . C139 . H1393 . 113.3 no
O136 . C337 . C338 . 107.1(8) yes
O136 . C337 . H3372 . 123.2 no
C338 . C337 . H3372 . 125.7 no
O136 . C337 . H3371 . 96.5 no
C338 . C337 . H3371 . 81.6 no
H3372 . C337 . H3371 . 109.6 no
C337 . C338 . C339 . 105.7(9) yes
C337 . C338 . H3382 . 82.6 no
C339 . C338 . H3382 . 104.1 no
C337 . C338 . H3381 . 119.3 no
C339 . C338 . H3381 . 126.7 no
H3382 . C338 . H3381 . 108.3 no
C338 . C339 . H3391 . 115.1 no
C338 . C339 . H3392 . 118.2 no
H3391 . C339 . H3392 . 111.3 no
C338 . C339 . H3393 . 89.7 no
H3391 . C339 . H3393 . 109.8 no
H3392 . C339 . H3393 . 110.5 no
C127 . O140 . C141 . 110.1(3) yes
O140 . C141 . C142 . 108.6(4) yes
O140 . C141 . H1412 . 112.4 no
C142 . C141 . H1412 . 110.7 no
O140 . C141 . H1411 . 103.5 no
C142 . C141 . H1411 . 101.5 no
H1412 . C141 . H1411 . 119.2 no
C141 . C142 . C143 . 110.5(5) yes
C141 . C142 . H1422 . 114.2 no
C143 . C142 . H1422 . 106.7 no
C141 . C142 . H1421 . 104.0 no
C143 . C142 . H1421 . 110.2 no
H1422 . C142 . H1421 . 111.4 no
C142 . C143 . H1431 . 109.7 no
C142 . C143 . H1432 . 108.9 no
H1431 . C143 . H1432 . 109.5 no
C142 . C143 . H1433 . 109.8 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C128 . O144 . C145 . 106.1(3) yes
C128 . O144 . C345 . 128.4(8) yes
O144 . C145 . C146 . 107.3(3) yes
O144 . C145 . H1452 . 110.1 no
C146 . C145 . H1452 . 108.2 no
O144 . C145 . H1451 . 112.1 no
C146 . C145 . H1451 . 109.9 no
H1452 . C145 . H1451 . 109.1 no
C145 . C146 . C147 . 110.3(4) yes
C145 . C146 . H1461 . 111.8 no
C147 . C146 . H1461 . 109.2 no
C145 . C146 . H1462 . 105.7 no
C147 . C146 . H1462 . 108.7 no
H1461 . C146 . H1462 . 111.2 no
C146 . C147 . H1472 . 109.4 no
C146 . C147 . H1471 . 110.6 no
H1472 . C147 . H1471 . 106.7 no
C146 . C147 . H1473 . 107.9 no
H1472 . C147 . H1473 . 110.1 no
H1471 . C147 . H1473 . 112.1 no
O144 . C345 . C346 . 107.9(6) yes
O144 . C345 . H3452 . 112.5 no
C346 . C345 . H3452 . 108.5 no
O144 . C345 . H3451 . 109.5 no
C346 . C345 . H3451 . 111.6 no
H3452 . C345 . H3451 . 106.9 no
C345 . C346 . C347 . 106.1(8) yes
C345 . C346 . H3461 . 112.2 no
C347 . C346 . H3461 . 118.9 no
C345 . C346 . H3462 . 107.6 no
C347 . C346 . H3462 . 104.2 no
H3461 . C346 . H3462 . 107.1 no
C346 . C347 . H3472 . 104.7 no
C346 . C347 . H3471 . 103.9 no
H3472 . C347 . H3471 . 109.8 no
C346 . C347 . H3473 . 118.1 no
H3472 . C347 . H3473 . 108.4 no
H3471 . C347 . H3473 . 111.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . C241 . 123 1.03 2.58 3.260(8) yes
C134 . H1342 . O144 . 139 1.04 2.59 3.449(8) yes
C134 . H1341 . O136 . 159 1.00 2.56 3.510(8) yes
N130 . H1301 . O31 2_864 168(3) 0.916(18) 2.05(2) 2.955(8) yes
N30 . H301 . O131 2_865 164(4) 0.881(18) 1.97(2) 2.826(8) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 1 x .
