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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MT_147
_database_code_depnum_ccdc_archive 'CCDC 1918213'
loop_
_audit_author_name
_audit_author_address
'Martin Babor'
;UTC Prague
Czech Republic
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-07-08 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          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.5403(3)
_cell_length_b                   14.5403(3)
_cell_length_c                   36.4429(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6672.5(3)

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6

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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            6

# Given Formula = C54 H54 Cl0.33 N2 O4 
# Dc =      1.20 Fooo =   2578.00 Mu =      7.67 M =    806.85
# Found Formula = C54.00 H53.76 Cl0.24 N2 O4 
# Dc =      1.20 FOOO =   2566.64 Mu =      7.12 M =    803.15

_chemical_formula_sum            'C54 H53.77 Cl0.24 N2 O4'
_chemical_formula_moiety         'C54 H53.77 Cl0.24 N2 O4'
_chemical_compound_source        ?
_chemical_formula_weight         803.15


_cell_measurement_reflns_used    160
_cell_measurement_theta_min      11
_cell_measurement_theta_max      47
_cell_measurement_temperature    180

_exptl_crystal_description       pyramid
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_min          0.236
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_max          0.857

_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2566.635
_exptl_absorpt_coefficient_mu    0.712

# Sheldrick geometric approximatio 0.84 0.85 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device_type  'Venture D8'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      180
_diffrn_reflns_number            92146
_reflns_number_total             8741
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 8741 
# Number of reflections with Friedels Law is 4443 
# Theoretical number of reflections is about 4381 


_diffrn_reflns_theta_min         3.510
_diffrn_reflns_theta_max         72.100
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        72.100
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_reflns_limit_h_min              -15
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -44
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      91.44

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.66


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     42
_refine_ls_number_parameters     609
_oxford_refine_ls_R_factor_ref   0.0441
_refine_ls_wR_factor_ref         0.1007
_refine_ls_goodness_of_fit_ref   0.9255
_refine_ls_shift/su_max          0.0039781
_refine_ls_shift/su_mean         0.0001789


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8731
_refine_ls_R_factor_all          0.0441
_refine_ls_wR_factor_all         0.1007

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8653
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.1004

_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_abs_structure_details 'Flack (1983), 4298 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.13P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
O1 O 0.50241(12) 0.72846(12) 0.40303(5) 0.0421 1.0000 Uani . . . . . .
C2 C 0.54763(16) 0.69770(15) 0.37587(6) 0.0339 1.0000 Uani . . . . . .
C3 C 0.52462(16) 0.70426(15) 0.33901(7) 0.0358 1.0000 Uani . . . . . .
C4 C 0.57944(17) 0.68227(16) 0.31247(6) 0.0397 1.0000 Uani . . . . . .
C5 C 0.65143(16) 0.65098(16) 0.32192(6) 0.0373 1.0000 Uani . . . . . .
C6 C 0.66652(15) 0.63447(15) 0.35885(6) 0.0327 1.0000 Uani . . . . . .
C7 C 0.61368(15) 0.65759(15) 0.38607(6) 0.0315 1.0000 Uani . . . . . .
C8 C 0.62003(16) 0.62790(16) 0.42548(6) 0.0354 1.0000 Uani . . . . . .
C9 C 0.56219(15) 0.50836(16) 0.42641(6) 0.0326 1.0000 Uani . . . . . .
C10 C 0.60389(16) 0.45469(16) 0.40654(6) 0.0342 1.0000 Uani . . . . . .
N11 N 0.70478(13) 0.50725(14) 0.38946(6) 0.0373 1.0000 Uani . . . . . .
C12 C 0.73306(16) 0.58728(16) 0.36842(6) 0.0354 1.0000 Uani . . . . . .
C13 C 0.83848(16) 0.63159(17) 0.35003(6) 0.0388 1.0000 Uani . . . . . .
C14 C 0.89439(17) 0.73728(18) 0.33899(7) 0.0430 1.0000 Uani . . . . . .
C15 C 0.99188(19) 0.7776(2) 0.32183(8) 0.0522 1.0000 Uani . . . . . .
C16 C 1.03380(19) 0.7126(2) 0.31490(8) 0.0542 1.0000 Uani . . . . . .
C17 C 0.9782(2) 0.6072(2) 0.32562(8) 0.0555 1.0000 Uani . . . . . .
C18 C 0.88132(19) 0.56693(19) 0.34333(7) 0.0482 1.0000 Uani . . . . . .
C19 C 0.54846(16) 0.34459(16) 0.40497(6) 0.0364 1.0000 Uani . . . . . .
C20 C 0.44778(16) 0.28804(17) 0.41968(6) 0.0365 1.0000 Uani . . . . . .
C21 C 0.40273(16) 0.33780(16) 0.43908(6) 0.0351 1.0000 Uani . . . . . .
C22 C 0.46440(17) 0.44792(16) 0.44392(6) 0.0346 1.0000 Uani . . . . . .
O23 O 0.42789(13) 0.49822(13) 0.46668(5) 0.0455 1.0000 Uani . . . . . .
C26 C 0.4464(3) 0.5184(3) 0.56921(8) 0.0754 1.0000 Uani D . . . . .
C27 C 0.28808(17) 0.27519(17) 0.45221(6) 0.0400 1.0000 Uani . . . . . .
C28 C 0.21368(16) 0.25288(17) 0.41982(6) 0.0386 1.0000 Uani . . . . . .
C29 C 0.18945(17) 0.16931(17) 0.39560(7) 0.0431 1.0000 Uani . . . . . .
C30 C 0.13474(17) 0.15730(16) 0.36330(7) 0.0430 1.0000 Uani . . . . . .
C31 C 0.10601(15) 0.23267(16) 0.35345(7) 0.0385 1.0000 Uani . . . . . .
C32 C 0.06374(17) 0.22958(17) 0.31604(7) 0.0419 1.0000 Uani . . . . . .
N33 N 0.09371(15) 0.30855(15) 0.29410(6) 0.0456 1.0000 Uani . . . . . .
C34 C 0.17199(18) 0.41356(17) 0.30324(7) 0.0423 1.0000 Uani . . . . . .
C35 C 0.17602(17) 0.46185(17) 0.33702(7) 0.0400 1.0000 Uani . . . . . .
C36 C 0.09685(17) 0.39698(18) 0.36649(7) 0.0422 1.0000 Uani . . . . . .
C37 C 0.12404(15) 0.31371(16) 0.37816(7) 0.0371 1.0000 Uani . . . . . .
C38 C 0.17520(16) 0.32129(17) 0.41129(6) 0.0367 1.0000 Uani . . . . . .
O39 O 0.19123(14) 0.40022(14) 0.43539(5) 0.0483 1.0000 Uani D . . . . .
C42 C 0.00138(18) 0.40288(19) 0.50488(7) 0.0437 1.0000 Uani . . . . . .
C43 C 0.25797(17) 0.56581(17) 0.34350(7) 0.0394 1.0000 Uani . . . . . .
O44 O 0.26179(13) 0.61132(13) 0.37718(5) 0.0474 1.0000 Uani D . . . . .
C47 C 0.1855(3) 0.8135(3) 0.40411(11) 0.0793 1.0000 Uani D . . . . .
C48 C 0.33771(17) 0.62159(16) 0.31792(7) 0.0405 1.0000 Uani . . . . . .
C49 C 0.43630(17) 0.72598(16) 0.32777(7) 0.0424 1.0000 Uani . . . . . .
C50 C 0.32848(18) 0.57388(17) 0.28383(7) 0.0436 1.0000 Uani . . . . . .
C51 C 0.24579(18) 0.47500(17) 0.27752(6) 0.0458 1.0000 Uani D . . . . .
C53 C -0.01524(17) 0.12281(18) 0.30148(7) 0.0444 1.0000 Uani . . . . . .
C54 C -0.0074(2) 0.0949(2) 0.26564(8) 0.0563 1.0000 Uani . . . . . .
C55 C -0.0811(2) -0.0049(2) 0.25232(9) 0.0652 1.0000 Uani . . . . . .
C56 C -0.1634(2) -0.0758(2) 0.27407(9) 0.0578 1.0000 Uani . . . . . .
C57 C -0.17238(19) -0.04928(19) 0.30948(8) 0.0530 1.0000 Uani . . . . . .
C58 C -0.09820(18) 0.04939(19) 0.32331(8) 0.0488 1.0000 Uani . . . . . .
C59 C 0.5757(2) 0.8341(2) 0.41637(8) 0.0552 1.0000 Uani . . . . . .
C60 C 0.5291(3) 0.8559(2) 0.44985(9) 0.0658 1.0000 Uani . . . . . .
C61 C 0.5185(3) 0.7852(3) 0.48169(10) 0.0860 1.0000 Uani . . . . . .
C400 C 0.0943(3) 0.3566(3) 0.45867(11) 0.0446 0.713(7) Uani D . P 1 2 .
C401 C 0.1514(9) 0.4054(11) 0.4698(2) 0.0559 0.287(7) Uani D . P 1 1 .
C410 C 0.0487(8) 0.4034(9) 0.4644(3) 0.0581 0.287(7) Uani D U P 1 1 .
C411 C 0.0992(3) 0.4451(3) 0.48046(11) 0.0473 0.713(7) Uani D U P 1 2 .
C460 C 0.1816(14) 0.7025(12) 0.4034(5) 0.1016 0.251(9) Uani D U P 2 1 .
C461 C 0.2337(5) 0.7414(5) 0.40714(16) 0.0770 0.749(9) Uani D U P 2 2 .
C450 C 0.2099(4) 0.6721(4) 0.37514(13) 0.0626 0.749(9) Uani D U P 2 2 .
C451 C 0.2649(13) 0.7182(12) 0.3773(4) 0.0984 0.251(9) Uani D U P 2 1 .
C240 C 0.4028(13) 0.4375(14) 0.5251(4) 0.0569 0.166(4) Uani D U P 3 1 .
C241 C 0.4702(3) 0.5018(3) 0.50355(8) 0.0568 0.834(4) Uani D U P 3 2 .
C250 C 0.4970(16) 0.5465(16) 0.5283(5) 0.0914 0.166(4) Uani D U P 3 1 .
C251 C 0.4049(3) 0.5184(3) 0.53083(9) 0.0616 0.834(4) Uani D U P 3 2 .
H41 H 0.5642 0.6846 0.2866 0.0521 1.0000 Uiso R . . . . .
H51 H 0.6902 0.6372 0.3022 0.0464 1.0000 Uiso R . . . . .
H81 H 0.6955 0.6589 0.4348 0.0436 1.0000 Uiso R . . . . .
H82 H 0.5883 0.6565 0.4433 0.0425 1.0000 Uiso R . . . . .
H141 H 0.8634 0.7829 0.3434 0.0544 1.0000 Uiso R . . . . .
H151 H 1.0338 0.8545 0.3139 0.0667 1.0000 Uiso R . . . . .
H161 H 1.0979 0.7406 0.3009 0.0647 1.0000 Uiso R . . . . .
H171 H 1.0059 0.5614 0.3204 0.0673 1.0000 Uiso R . . . . .
H181 H 0.8426 0.4929 0.3520 0.0586 1.0000 Uiso R . . . . .
H201 H 0.4058 0.2129 0.4165 0.0457 1.0000 Uiso R . . . . .
H264 H 0.4043 0.5291 0.5893 0.1259 0.834(4) Uiso R . P 3 2 .
H263 H 0.5214 0.5757 0.5720 0.1271 0.834(4) Uiso R . P 3 2 .
H262 H 0.4366 0.4448 0.5730 0.1267 0.834(4) Uiso R . P 3 2 .
H271 H 0.2775 0.3202 0.4696 0.0494 1.0000 Uiso R . . . . .
H272 H 0.2706 0.2041 0.4617 0.0498 1.0000 Uiso R . . . . .
H291 H 0.2108 0.1176 0.4015 0.0546 1.0000 Uiso R . . . . .
H301 H 0.1130 0.0939 0.3483 0.0513 1.0000 Uiso R . . . . .
H361 H 0.1006 0.4451 0.3869 0.0543 1.0000 Uiso R . . . . .
H362 H 0.0204 0.3580 0.3560 0.0553 1.0000 Uiso R . . . . .
H423 H -0.0518 0.4247 0.5028 0.0630 0.287(7) Uiso R . P 1 1 .
H426 H 0.0578 0.4504 0.5212 0.0629 0.287(7) Uiso R . P 1 1 .
H425 H -0.0310 0.3320 0.5148 0.0631 0.287(7) Uiso R . P 1 1 .
H424 H 0.0032 0.4625 0.5187 0.0641 0.713(7) Uiso R . P 1 2 .
H421 H 0.0030 0.3538 0.5239 0.0628 0.713(7) Uiso R . P 1 2 .
H422 H -0.0642 0.3681 0.4894 0.0635 0.713(7) Uiso R . P 1 2 .
H475 H 0.1224 0.8033 0.4169 0.1202 0.251(9) Uiso R . P 2 1 .
H476 H 0.2480 0.8674 0.4170 0.1201 0.251(9) Uiso R . P 2 1 .
H473 H 0.1858 0.8372 0.3792 0.1200 0.251(9) Uiso R . P 2 1 .
H472 H 0.1943 0.8474 0.4295 0.1203 0.749(9) Uiso R . P 2 2 .
H471 H 0.1093 0.7704 0.3981 0.1204 0.749(9) Uiso R . P 2 2 .
H474 H 0.2211 0.8706 0.3856 0.1204 0.749(9) Uiso R . P 2 2 .
H501 H 0.3828 0.6143 0.2653 0.0517 1.0000 Uiso R . . . . .
H541 H 0.0511 0.1459 0.2508 0.0671 1.0000 Uiso R . . . . .
H551 H -0.0750 -0.0195 0.2267 0.0818 1.0000 Uiso R . . . . .
H561 H -0.2138 -0.1455 0.2654 0.0714 1.0000 Uiso R . . . . .
H571 H -0.2289 -0.1032 0.3248 0.0652 1.0000 Uiso R . . . . .
H581 H -0.1015 0.0696 0.3486 0.0635 1.0000 Uiso R . . . . .
H591 H 0.6480 0.8419 0.4251 0.0688 1.0000 Uiso R . . . . .
H592 H 0.5913 0.8867 0.3960 0.0685 1.0000 Uiso R . . . . .
H601 H 0.5788 0.9328 0.4577 0.0804 1.0000 Uiso R . . . . .
H602 H 0.4530 0.8393 0.4434 0.0801 1.0000 Uiso R . . . . .
H611 H 0.4918 0.8032 0.5033 0.1327 1.0000 Uiso R . . . . .
H612 H 0.5894 0.7896 0.4868 0.1320 1.0000 Uiso R . . . . .
H613 H 0.4642 0.7098 0.4735 0.1321 1.0000 Uiso R . . . . .
H4001 H 0.0870 0.2983 0.4748 0.0668 0.713(7) Uiso R . P 1 2 .
H4002 H 0.0275 0.3238 0.4435 0.0667 0.713(7) Uiso R . P 1 2 .
H4011 H 0.2018 0.4730 0.4809 0.0561 0.287(7) Uiso R . P 1 1 .
H4012 H 0.1428 0.3480 0.4859 0.0561 0.287(7) Uiso R . P 1 1 .
H4101 H 0.0585 0.4650 0.4506 0.0571 0.287(7) Uiso R . P 1 1 .
H4102 H -0.0007 0.3398 0.4513 0.0569 0.287(7) Uiso R . P 1 1 .
H4111 H 0.1689 0.4842 0.4946 0.0690 0.713(7) Uiso R . P 1 2 .
H4112 H 0.0980 0.5006 0.4621 0.0687 0.713(7) Uiso R . P 1 2 .
H4601 H 0.2025 0.6893 0.4278 0.1203 0.251(9) Uiso R . P 2 1 .
H4602 H 0.1114 0.6434 0.3975 0.1201 0.251(9) Uiso R . P 2 1 .
H4611 H 0.2159 0.6996 0.4313 0.1159 0.749(9) Uiso R . P 2 2 .
H4612 H 0.3115 0.7886 0.4055 0.1162 0.749(9) Uiso R . P 2 2 .
H4501 H 0.1330 0.6224 0.3748 0.0828 0.749(9) Uiso R . P 2 2 .
H4502 H 0.2309 0.7170 0.3525 0.0837 0.749(9) Uiso R . P 2 2 .
H2401 H 0.3425 0.4472 0.5307 0.0821 0.166(4) Uiso R . P 3 1 .
H2402 H 0.3837 0.3642 0.5306 0.0820 0.166(4) Uiso R . P 3 1 .
H2411 H 0.5459 0.5606 0.5051 0.0820 0.834(4) Uiso R . P 3 2 .
H2412 H 0.4613 0.4299 0.5110 0.0831 0.834(4) Uiso R . P 3 2 .
H2501 H 0.5210 0.6212 0.5234 0.0980 0.166(4) Uiso R . P 3 1 .
H2502 H 0.5563 0.5341 0.5248 0.0980 0.166(4) Uiso R . P 3 1 .
H261 H 0.4995 0.5599 0.5867 0.1009 0.166(4) Uiso R . P 3 1 .
H265 H 0.3880 0.5300 0.5719 0.1009 0.166(4) Uiso R . P 3 1 .
H266 H 0.4231 0.4453 0.5730 0.1009 0.166(4) Uiso R . P 3 1 .
H2513 H 0.4076 0.5841 0.5266 0.0859 0.834(4) Uiso R . P 3 2 .
H2514 H 0.3336 0.4620 0.5289 0.0859 0.834(4) Uiso R . P 3 2 .
Cl2 Cl 0.2357(2) 0.4181(2) 0.23490(6) 0.0566 0.236(3) Uani D . P 7 2 .
H191 H 0.5799 0.3080 0.3938 0.0438 1.0000 Uiso R . . . . .
H511 H 0.2393 0.4459 0.2537 0.0551 0.764(3) Uiso R . P 7 1 .
H4511 H 0.3161 0.7687 0.3937 0.1193 0.251(9) Uiso R . P 2 1 .
H4512 H 0.2731 0.7496 0.3538 0.1193 0.251(9) Uiso R . P 2 1 .
H491 H 0.4206 0.7584 0.3476 0.0510 1.0000 Uiso R . . . . .
H492 H 0.4585 0.7720 0.3071 0.0510 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10854(3)
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
O1 . C2 . 1.381(2) yes
O1 . C59 . 1.447(3) yes
C2 . C3 . 1.399(3) yes
C2 . C7 . 1.400(3) yes
C3 . C4 . 1.388(3) yes
C3 . C49 . 1.524(3) yes
C4 . C5 . 1.378(3) yes
C4 . H41 . 0.971 no
C5 . C6 . 1.404(3) yes
C5 . H51 . 0.994 no
C6 . C7 . 1.395(3) yes
C6 . C12 . 1.481(3) yes
C7 . C8 . 1.516(3) yes
C8 . C9 . 1.506(3) yes
C8 . H81 . 1.015 no
C8 . H82 . 0.999 no
C9 . C10 . 1.405(3) yes
C9 . C22 . 1.397(3) yes
C10 . N11 . 1.415(3) yes
C10 . C19 . 1.388(3) yes
N11 . C12 . 1.278(3) yes
C12 . C13 . 1.492(3) yes
C13 . C14 . 1.391(3) yes
C13 . C18 . 1.385(3) yes
C14 . C15 . 1.383(3) yes
C14 . H141 . 0.984 no
C15 . C16 . 1.380(4) yes
C15 . H151 . 1.012 no
C16 . C17 . 1.383(4) yes
C16 . H161 . 0.957 no
C17 . C18 . 1.386(3) yes
C17 . H171 . 0.954 no
C18 . H181 . 0.984 no
C19 . C20 . 1.380(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.388(3) yes
C20 . H201 . 0.955 no
C21 . C22 . 1.401(3) yes
C21 . C27 . 1.523(3) yes
C22 . O23 . 1.376(3) yes
O23 . C241 . 1.468(3) yes
C26 . C250 . 1.622(16) yes
C26 . H261 . 0.950 no
C26 . H265 . 0.950 no
C26 . H266 . 0.950 no
C26 . C251 . 1.523(4) yes
C26 . H264 . 1.015 no
C26 . H263 . 0.993 no
C26 . H262 . 1.016 no
C27 . C28 . 1.522(3) yes
C27 . H271 . 0.977 no
C27 . H272 . 0.994 no
C28 . C29 . 1.397(3) yes
C28 . C38 . 1.398(3) yes
C29 . C30 . 1.382(3) yes
C29 . H291 . 0.970 no
C30 . C31 . 1.401(3) yes
C30 . H301 . 0.978 no
C31 . C32 . 1.487(3) yes
C31 . C37 . 1.400(3) yes
C32 . N33 . 1.283(3) yes
C32 . C53 . 1.492(3) yes
N33 . C34 . 1.414(3) yes
C34 . C35 . 1.404(3) yes
C34 . C51 . 1.367(3) yes
C35 . C36 . 1.511(3) yes
C35 . C43 . 1.400(3) yes
C36 . C37 . 1.511(3) yes
C36 . H361 . 1.003 no
C36 . H362 . 1.036 no
C37 . C38 . 1.393(3) yes
C38 . O39 . 1.370(3) yes
O39 . C401 . 1.398(9) yes
O39 . C400 . 1.488(4) yes
C42 . C410 . 1.625(11) yes
C42 . H423 . 0.975 no
C42 . H426 . 0.967 no
C42 . H425 . 0.965 no
C42 . C411 . 1.523(4) yes
C42 . H424 . 0.991 no
C42 . H421 . 1.005 no
C42 . H422 . 1.000 no
C43 . O44 . 1.382(3) yes
C43 . C48 . 1.390(3) yes
O44 . C451 . 1.532(15) yes
O44 . C450 . 1.423(4) yes
C47 . C460 . 1.587(15) yes
C47 . H475 . 0.972 no
C47 . H476 . 0.975 no
C47 . H473 . 0.972 no
C47 . C461 . 1.527(6) yes
C47 . H472 . 1.025 no
C47 . H471 . 0.987 no
C47 . H474 . 0.990 no
C48 . C49 . 1.521(3) yes
C48 . C50 . 1.396(3) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C50 . C51 . 1.355(3) yes
C50 . H501 . 0.979 no
C51 . H511 . 0.950 no
C51 . Cl2 . 1.7312(10) yes
C53 . C54 . 1.389(4) yes
C53 . C58 . 1.393(3) yes
C54 . C55 . 1.391(4) yes
C54 . H541 . 0.966 no
C55 . C56 . 1.375(4) yes
C55 . H551 . 0.971 no
C56 . C57 . 1.372(4) yes
C56 . H561 . 0.959 no
C57 . C58 . 1.389(3) yes
C57 . H571 . 0.979 no
C58 . H581 . 0.976 no
C59 . C60 . 1.504(4) yes
C59 . H591 . 1.049 no
C59 . H592 . 1.006 no
C60 . C61 . 1.506(5) yes
C60 . H601 . 1.024 no
C60 . H602 . 1.035 no
C61 . H611 . 0.971 no
C61 . H612 . 1.017 no
C61 . H613 . 1.024 no
C400 . C411 . 1.484(5) yes
C400 . H4001 . 0.993 no
C400 . H4002 . 1.007 no
C401 . C410 . 1.491(12) yes
C401 . H4011 . 0.973 no
C401 . H4012 . 0.976 no
C410 . H4101 . 0.974 no
C410 . H4102 . 0.969 no
C411 . H4111 . 1.020 no
C411 . H4112 . 1.054 no
C460 . C451 . 1.466(17) yes
C460 . H4601 . 0.986 no
C460 . H4602 . 0.975 no
C461 . C450 . 1.465(6) yes
C461 . H4611 . 1.028 no
C461 . H4612 . 0.989 no
C450 . H4501 . 0.982 no
C450 . H4502 . 1.000 no
C451 . H4511 . 0.950 no
C451 . H4512 . 0.950 no
C240 . C250 . 1.494(17) yes
C240 . H2401 . 0.974 no
C240 . H2402 . 0.978 no
C241 . C251 . 1.475(4) yes
C241 . H2411 . 1.003 no
C241 . H2412 . 1.025 no
C250 . H2501 . 0.976 no
C250 . H2502 . 0.974 no
C251 . H2513 . 0.950 no
C251 . H2514 . 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 . O1 . C59 . 111.56(17) yes
O1 . C2 . C3 . 119.84(18) yes
O1 . C2 . C7 . 118.79(18) yes
C3 . C2 . C7 . 121.35(19) yes
C2 . C3 . C4 . 117.96(19) yes
C2 . C3 . C49 . 121.8(2) yes
C4 . C3 . C49 . 120.1(2) yes
C3 . C4 . C5 . 121.4(2) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 118.5 no
C4 . C5 . C6 . 120.4(2) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 119.25(19) yes
C5 . C6 . C12 . 119.96(18) yes
C7 . C6 . C12 . 120.70(18) yes
C2 . C7 . C6 . 119.14(18) yes
C2 . C7 . C8 . 121.47(18) yes
C6 . C7 . C8 . 119.07(18) yes
C7 . C8 . C9 . 105.76(16) yes
C7 . C8 . H81 . 113.5 no
C9 . C8 . H81 . 111.2 no
C7 . C8 . H82 . 112.9 no
C9 . C8 . H82 . 111.0 no
H81 . C8 . H82 . 102.6 no
C8 . C9 . C10 . 118.84(18) yes
C8 . C9 . C22 . 122.80(18) yes
C10 . C9 . C22 . 118.18(18) yes
C9 . C10 . N11 . 123.06(18) yes
C9 . C10 . C19 . 119.94(19) yes
N11 . C10 . C19 . 116.88(18) yes
C10 . N11 . C12 . 122.04(17) yes
C6 . C12 . N11 . 125.18(18) yes
C6 . C12 . C13 . 117.54(18) yes
N11 . C12 . C13 . 117.14(19) yes
C12 . C13 . C14 . 120.91(19) yes
C12 . C13 . C18 . 120.0(2) yes
C14 . C13 . C18 . 119.1(2) yes
C13 . C14 . C15 . 120.5(2) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.2(2) yes
C14 . C15 . H151 . 121.4 no
C16 . C15 . H151 . 118.4 no
C15 . C16 . C17 . 119.5(2) yes
C15 . C16 . H161 . 118.4 no
C17 . C16 . H161 . 121.8 no
C16 . C17 . C18 . 120.5(2) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 119.5 no
C17 . C18 . C13 . 120.2(2) yes
C17 . C18 . H181 . 121.1 no
C13 . C18 . H181 . 118.7 no
C10 . C19 . C20 . 120.2(2) yes
C10 . C19 . H191 . 120.0 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 121.6(2) yes
C19 . C20 . H201 . 121.0 no
C21 . C20 . H201 . 117.4 no
C20 . C21 . C22 . 117.44(19) yes
C20 . C21 . C27 . 120.61(19) yes
C22 . C21 . C27 . 121.83(19) yes
C21 . C22 . C9 . 121.99(19) yes
C21 . C22 . O23 . 119.14(18) yes
C9 . C22 . O23 . 118.87(18) yes
C22 . O23 . C241 . 107.75(19) yes
C250 . C26 . H261 . 109.6 no
C250 . C26 . H265 . 112.5 no
H261 . C26 . H265 . 109.5 no
C250 . C26 . H266 . 106.2 no
H261 . C26 . H266 . 109.5 no
H265 . C26 . H266 . 109.5 no
C251 . C26 . H264 . 113.2 no
C251 . C26 . H263 . 111.3 no
H264 . C26 . H263 . 107.0 no
C251 . C26 . H262 . 106.2 no
H264 . C26 . H262 . 106.6 no
H263 . C26 . H262 . 112.7 no
C21 . C27 . C28 . 109.42(16) yes
C21 . C27 . H271 . 107.2 no
C28 . C27 . H271 . 108.2 no
C21 . C27 . H272 . 111.4 no
C28 . C27 . H272 . 105.2 no
H271 . C27 . H272 . 115.3 no
C27 . C28 . C29 . 121.23(19) yes
C27 . C28 . C38 . 121.0(2) yes
C29 . C28 . C38 . 117.5(2) yes
C28 . C29 . C30 . 121.8(2) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 118.5 no
C29 . C30 . C31 . 119.8(2) yes
C29 . C30 . H301 . 119.3 no
C31 . C30 . H301 . 120.8 no
C30 . C31 . C32 . 119.5(2) yes
C30 . C31 . C37 . 119.4(2) yes
C32 . C31 . C37 . 121.1(2) yes
C31 . C32 . N33 . 126.4(2) yes
C31 . C32 . C53 . 116.67(19) yes
N33 . C32 . C53 . 116.7(2) yes
C32 . N33 . C34 . 123.3(2) yes
N33 . C34 . C35 . 123.8(2) yes
N33 . C34 . C51 . 119.3(2) yes
C35 . C34 . C51 . 116.8(2) yes
C34 . C35 . C36 . 118.9(2) yes
C34 . C35 . C43 . 119.2(2) yes
C36 . C35 . C43 . 121.7(2) yes
C35 . C36 . C37 . 106.12(17) yes
C35 . C36 . H361 . 109.4 no
C37 . C36 . H361 . 113.9 no
C35 . C36 . H362 . 110.7 no
C37 . C36 . H362 . 107.8 no
H361 . C36 . H362 . 109.0 no
C36 . C37 . C31 . 118.7(2) yes
C36 . C37 . C38 . 121.6(2) yes
C31 . C37 . C38 . 119.47(19) yes
C28 . C38 . C37 . 121.6(2) yes
C28 . C38 . O39 . 119.51(19) yes
C37 . C38 . O39 . 118.84(19) yes
C38 . O39 . C401 . 135.9(6) yes
C38 . O39 . C400 . 106.3(2) yes
C410 . C42 . H423 . 109.4 no
C410 . C42 . H426 . 110.3 no
H423 . C42 . H426 . 109.9 no
C410 . C42 . H425 . 109.0 no
H423 . C42 . H425 . 109.5 no
H426 . C42 . H425 . 108.6 no
C411 . C42 . H424 . 109.4 no
C411 . C42 . H421 . 110.0 no
H424 . C42 . H421 . 105.7 no
C411 . C42 . H422 . 109.7 no
H424 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 112.6 no
C35 . C43 . O44 . 118.4(2) yes
C35 . C43 . C48 . 121.9(2) yes
O44 . C43 . C48 . 119.62(19) yes
C43 . O44 . C451 . 117.5(6) yes
C43 . O44 . C450 . 110.1(2) yes
C460 . C47 . H475 . 107.5 no
C460 . C47 . H476 . 111.7 no
H475 . C47 . H476 . 108.7 no
C460 . C47 . H473 . 109.8 no
H475 . C47 . H473 . 109.8 no
H476 . C47 . H473 . 109.3 no
C461 . C47 . H472 . 106.0 no
C461 . C47 . H471 . 109.5 no
H472 . C47 . H471 . 109.6 no
C461 . C47 . H474 . 113.4 no
H472 . C47 . H474 . 108.8 no
H471 . C47 . H474 . 109.4 no
C43 . C48 . C49 . 121.3(2) yes
C43 . C48 . C50 . 117.5(2) yes
C49 . C48 . C50 . 121.0(2) yes
C3 . C49 . C48 . 109.15(16) yes
C3 . C49 . H491 . 109.5 no
C48 . C49 . H491 . 109.5 no
C3 . C49 . H492 . 109.6 no
C48 . C49 . H492 . 109.6 no
H491 . C49 . H492 . 109.5 no
C48 . C50 . C51 . 119.5(2) yes
C48 . C50 . H501 . 117.8 no
C51 . C50 . H501 . 122.8 no
C34 . C51 . C50 . 124.5(2) yes
C34 . C51 . H511 . 117.7 no
C50 . C51 . H511 . 117.7 no
C34 . C51 . C50 . 124.5(2) yes
C34 . C51 . Cl2 . 116.85(19) yes
C50 . C51 . Cl2 . 118.5(2) yes
C32 . C53 . C54 . 120.3(2) yes
C32 . C53 . C58 . 121.0(2) yes
C54 . C53 . C58 . 118.6(2) yes
C53 . C54 . C55 . 120.0(2) yes
C53 . C54 . H541 . 118.0 no
C55 . C54 . H541 . 122.0 no
C54 . C55 . C56 . 120.6(3) yes
C54 . C55 . H551 . 117.2 no
C56 . C55 . H551 . 122.1 no
C55 . C56 . C57 . 120.1(2) yes
C55 . C56 . H561 . 121.4 no
C57 . C56 . H561 . 118.4 no
C56 . C57 . C58 . 119.9(2) yes
C56 . C57 . H571 . 118.1 no
C58 . C57 . H571 . 121.9 no
C53 . C58 . C57 . 120.8(2) yes
C53 . C58 . H581 . 117.6 no
C57 . C58 . H581 . 121.6 no
O1 . C59 . C60 . 109.0(2) yes
O1 . C59 . H591 . 112.5 no
C60 . C59 . H591 . 105.3 no
O1 . C59 . H592 . 109.0 no
C60 . C59 . H592 . 113.1 no
H591 . C59 . H592 . 108.0 no
C59 . C60 . C61 . 112.7(2) yes
C59 . C60 . H601 . 108.2 no
C61 . C60 . H601 . 107.7 no
C59 . C60 . H602 . 108.0 no
C61 . C60 . H602 . 106.5 no
H601 . C60 . H602 . 113.9 no
C60 . C61 . H611 . 111.2 no
C60 . C61 . H612 . 110.0 no
H611 . C61 . H612 . 111.3 no
C60 . C61 . H613 . 105.5 no
H611 . C61 . H613 . 109.0 no
H612 . C61 . H613 . 109.6 no
O39 . C400 . C411 . 108.1(3) yes
O39 . C400 . H4001 . 112.2 no
C411 . C400 . H4001 . 111.2 no
O39 . C400 . H4002 . 111.9 no
C411 . C400 . H4002 . 108.6 no
H4001 . C400 . H4002 . 104.8 no
O39 . C401 . C410 . 108.7(8) yes
O39 . C401 . H4011 . 107.7 no
C410 . C401 . H4011 . 108.4 no
O39 . C401 . H4012 . 111.8 no
C410 . C401 . H4012 . 111.3 no
H4011 . C401 . H4012 . 108.8 no
C401 . C410 . C42 . 107.4(7) yes
C401 . C410 . H4101 . 111.4 no
C42 . C410 . H4101 . 109.9 no
C401 . C410 . H4102 . 110.0 no
C42 . C410 . H4102 . 109.6 no
H4101 . C410 . H4102 . 108.6 no
C42 . C411 . C400 . 109.4(3) yes
C42 . C411 . H4111 . 113.3 no
C400 . C411 . H4111 . 111.0 no
C42 . C411 . H4112 . 108.0 no
C400 . C411 . H4112 . 108.2 no
H4111 . C411 . H4112 . 106.7 no
C47 . C460 . C451 . 104.2(11) yes
C47 . C460 . H4601 . 109.0 no
C451 . C460 . H4601 . 107.6 no
C47 . C460 . H4602 . 112.9 no
C451 . C460 . H4602 . 114.4 no
H4601 . C460 . H4602 . 108.5 no
C47 . C461 . C450 . 112.5(4) yes
C47 . C461 . H4611 . 113.7 no
C450 . C461 . H4611 . 111.9 no
C47 . C461 . H4612 . 106.2 no
C450 . C461 . H4612 . 102.9 no
H4611 . C461 . H4612 . 108.9 no
C461 . C450 . O44 . 111.7(4) yes
C461 . C450 . H4501 . 107.9 no
O44 . C450 . H4501 . 107.8 no
C461 . C450 . H4502 . 108.6 no
O44 . C450 . H4502 . 111.3 no
H4501 . C450 . H4502 . 109.5 no
O44 . C451 . C460 . 103.9(10) yes
O44 . C451 . H4511 . 113.6 no
C460 . C451 . H4511 . 88.8 no
O44 . C451 . H4512 . 114.7 no
C460 . C451 . H4512 . 123.7 no
H4511 . C451 . H4512 . 109.5 no
C250 . C240 . H2401 . 104.2 no
C250 . C240 . H2402 . 138.6 no
H2401 . C240 . H2402 . 109.2 no
O23 . C241 . C251 . 109.3(3) yes
O23 . C241 . H2411 . 110.2 no
C251 . C241 . H2411 . 110.2 no
O23 . C241 . H2412 . 111.7 no
C251 . C241 . H2412 . 103.0 no
H2411 . C241 . H2412 . 112.3 no
C240 . C250 . C26 . 75.1(9) yes
C240 . C250 . H2501 . 142.5 no
C26 . C250 . H2501 . 108.3 no
C240 . C250 . H2502 . 102.7 no
C26 . C250 . H2502 . 114.0 no
H2501 . C250 . H2502 . 109.0 no
C26 . C251 . C241 . 109.4(3) yes
C26 . C251 . H2513 . 109.4 no
C241 . C251 . H2513 . 110.4 no
C26 . C251 . H2514 . 109.2 no
C241 . C251 . H2514 . 109.0 no
H2513 . C251 . H2514 . 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
C49 . H491 . C451 . 133 0.95 2.31 3.033(6) 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 2 0 x .
-1 3 0 x .
-1 5 0 x .
-4 5 13 x .
-1 2 1 x .
0 3 0 x .
-1 4 3 x .
0 6 4 x .
0 1 3 x .
-2 3 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_14a
_database_code_depnum_ccdc_archive 'CCDC 1918372'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, vvi, Prague
Czech Republic
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-08 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                   13.9434(6)
_cell_length_b                   17.1880(8)
_cell_length_c                   17.1967(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.4889(17)
_cell_angle_gamma                90
_cell_volume                     3971.7(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 0.0181 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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C44 H49 F3 N2 O5'
_chemical_formula_moiety         'C44 H49 F3 N2 O5'
_chemical_compound_source        ?
_chemical_formula_weight         742.87


_cell_measurement_reflns_used    143
_cell_measurement_theta_min      6
_cell_measurement_theta_max      74
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.224
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_max          0.422

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1575.992
_exptl_absorpt_coefficient_mu    0.740

_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  0.85
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_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      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            56485
_reflns_number_total             7283
_diffrn_reflns_av_R_equivalents  0.028

_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         68.397
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        68.397
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_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       20
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.08
_oxford_diffrn_Wilson_scale      88.30

_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         0.30

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     58
_refine_ls_number_parameters     546
_oxford_refine_ls_R_factor_ref   0.0466
_refine_ls_wR_factor_ref         0.1125
_refine_ls_goodness_of_fit_ref   1.0194
_refine_ls_shift/su_max          0.0090774
_refine_ls_shift/su_mean         0.0002699

_oxford_reflns_number_all        7283
_refine_ls_R_factor_all          0.0469
_refine_ls_wR_factor_all         0.1126

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7016
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1117

_chemical_absolute_configuration .


_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: 
 8.42 13.1 6.38 1.62 
;

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 0.84331(10) 0.12746(8) 0.20379(8) 0.0337 1.0000 Uani . . . . . .
C2 C 0.91211(11) 0.19364(9) 0.24210(9) 0.0361 1.0000 Uani . . . . . .
C3 C 0.95321(10) 0.18240(8) 0.33232(8) 0.0326 1.0000 Uani . . . . . .
C4 C 1.02038(10) 0.12245(9) 0.36231(9) 0.0373 1.0000 Uani . . . . . .
C5 C 1.05836(10) 0.11002(9) 0.44380(9) 0.0390 1.0000 Uani . . . . . .
C6 C 1.02228(9) 0.15391(8) 0.49857(8) 0.0329 1.0000 Uani . . . . . .
C7 C 0.95196(9) 0.21214(7) 0.47035(8) 0.0295 1.0000 Uani . . . . . .
C8 C 0.90253(10) 0.24987(8) 0.52890(8) 0.0309 1.0000 Uani . . . . . .
C9 C 0.85125(9) 0.18477(8) 0.56135(8) 0.0291 1.0000 Uani . . . . . .
C10 C 0.90871(10) 0.13250(8) 0.61670(8) 0.0316 1.0000 Uani . . . . . .
C11 C 0.86194(10) 0.07413(8) 0.64969(8) 0.0347 1.0000 Uani . . . . . .
C12 C 0.76042(10) 0.06212(8) 0.61977(8) 0.0347 1.0000 Uani . . . . . .
C13 C 0.70290(10) 0.10782(8) 0.55781(8) 0.0306 1.0000 Uani . . . . . .
C14 C 0.60005(10) 0.08013(8) 0.51191(8) 0.0335 1.0000 Uani . . . . . .
C15 C 0.61209(9) 0.02897(8) 0.44256(8) 0.0306 1.0000 Uani . . . . . .
C16 C 0.65847(9) -0.04290(8) 0.46024(8) 0.0314 1.0000 Uani . . . . . .
C17 C 0.68082(9) -0.08726(8) 0.40039(8) 0.0306 1.0000 Uani . . . . . .
C18 C 0.66176(10) -0.05865(8) 0.32246(8) 0.0331 1.0000 Uani . . . . . .
C19 C 0.61407(9) 0.01221(8) 0.30215(8) 0.0321 1.0000 Uani . . . . . .
C20 C 0.59439(11) 0.04180(9) 0.21601(8) 0.0373 1.0000 Uani . . . . . .
C21 C 0.69063(10) 0.05316(8) 0.19168(8) 0.0342 1.0000 Uani . . . . . .
C22 C 0.72166(12) 0.00031(9) 0.14223(9) 0.0393 1.0000 Uani . . . . . .
C23 C 0.81125(12) 0.01099(9) 0.12251(9) 0.0421 1.0000 Uani . . . . . .
C24 C 0.87143(11) 0.07365(9) 0.15348(9) 0.0388 1.0000 Uani . . . . . .
C25 C 0.75148(10) 0.11722(8) 0.22062(8) 0.0314 1.0000 Uani . . . . . .
C26 C 0.58552(9) 0.05406(8) 0.36228(8) 0.0310 1.0000 Uani . . . . . .
C27 C 0.74844(9) 0.17238(8) 0.53289(8) 0.0287 1.0000 Uani . . . . . .
C28 C 0.92277(9) 0.22879(8) 0.38783(8) 0.0308 1.0000 Uani . . . . . .
N29 N 1.06755(8) 0.14321(7) 0.58208(7) 0.0364 1.0000 Uani . . . . . .
C30 C 1.01879(10) 0.13565(8) 0.63545(9) 0.0357 1.0000 Uani . . . . . .
O31 O 0.72023(7) 0.17026(5) 0.26877(6) 0.0333 1.0000 Uani . . . . . .
C32 C 0.66535(12) 0.23379(9) 0.22270(9) 0.0411 1.0000 Uani . . . . . .
C33 C 0.62330(11) 0.28285(9) 0.27770(10) 0.0408 1.0000 Uani . . . . . .
C34 C 0.56916(16) 0.35310(13) 0.23382(13) 0.0666 1.0000 Uani . . . . . .
O35 O 0.53097(7) 0.12183(6) 0.34177(6) 0.0355 1.0000 Uani . . . . . .
C36 C 0.42582(11) 0.10872(10) 0.32535(10) 0.0439 1.0000 Uani . . . . . .
C37 C 0.37120(13) 0.18314(12) 0.29912(14) 0.0640 1.0000 Uani . . . . . .
C38 C 0.25891(15) 0.17274(16) 0.28480(18) 0.0833 1.0000 Uani . . . . . .
O39 O 0.69671(7) 0.22226(6) 0.47480(6) 0.0346 1.0000 Uani D . . . . .
C40 C 0.60953(14) 0.25950(11) 0.48663(14) 0.0320 0.808(4) Uani D U P 1 1 .
C41 C 0.62467(17) 0.34625(11) 0.48782(15) 0.0420 0.808(4) Uani D U P 1 1 .
C42 C 0.5264(4) 0.3854(3) 0.4891(4) 0.0586 0.808(4) Uani D U P 1 1 .
C140 C 0.6487(8) 0.2819(5) 0.5123(4) 0.0497 0.192(4) Uani D U P 1 2 .
C141 C 0.5764(9) 0.3334(6) 0.4519(6) 0.0641 0.192(4) Uani D U P 1 2 .
C142 C 0.5390(18) 0.4000(13) 0.4960(13) 0.0581 0.192(4) Uani D U P 1 2 .
O43 O 0.86109(7) 0.29170(5) 0.36124(6) 0.0364 1.0000 Uani D . . . . .
C44 C 0.90849(15) 0.36567(10) 0.3789(3) 0.0418 0.885(4) Uani D U P 2 1 .
C45 C 0.82926(17) 0.42643(11) 0.37125(18) 0.0544 0.885(4) Uani D U P 2 1 .
C46 C 0.8752(2) 0.50713(12) 0.38743(19) 0.0764 0.885(4) Uani D U P 2 1 .
C144 C 0.9240(10) 0.3593(6) 0.383(2) 0.0421 0.115(4) Uani D U P 2 2 .
C145 C 0.8666(16) 0.4339(7) 0.3540(12) 0.0638 0.115(4) Uani D U P 2 2 .
C146 C 0.8130(17) 0.4580(11) 0.4175(14) 0.0832 0.115(4) Uani D U P 2 2 .
C47 C 1.07838(12) 0.12414(11) 0.72167(10) 0.0484 1.0000 Uani . . . . . .
N48 N 0.72667(8) -0.16204(7) 0.41849(7) 0.0346 1.0000 Uani . . . . . .
C49 C 0.69013(13) -0.21681(9) 0.45726(12) 0.0502 1.0000 Uani . . . . . .
O50 O 0.61493(12) -0.21374(8) 0.47991(13) 0.0876 1.0000 Uani . . . . . .
C51 C 0.75004(16) -0.29235(11) 0.47283(14) 0.0615 1.0000 Uani . . . . . .
F52 F 0.69411(12) -0.35252(7) 0.44493(15) 0.1240 1.0000 Uani . . . . . .
F53 F 0.78859(19) -0.30290(11) 0.55057(11) 0.1440 1.0000 Uani . . . . . .
F54 F 0.82588(8) -0.29553(6) 0.43998(9) 0.0702 1.0000 Uani . . . . . .
H161 H 0.6758 -0.0626 0.5172 0.0387 1.0000 Uiso R . . . . .
H362 H 0.4049 0.0668 0.2814 0.0537 1.0000 Uiso R . . . . .
H361 H 0.4123 0.0925 0.3780 0.0541 1.0000 Uiso R . . . . .
H371 H 0.3835 0.1979 0.2455 0.0826 1.0000 Uiso R . . . . .
H372 H 0.3960 0.2225 0.3431 0.0822 1.0000 Uiso R . . . . .
H381 H 0.2265 0.2220 0.2632 0.1296 1.0000 Uiso R . . . . .
H382 H 0.2337 0.1303 0.2440 0.1297 1.0000 Uiso R . . . . .
H383 H 0.2454 0.1589 0.3376 0.1296 1.0000 Uiso R . . . . .
H181 H 0.6809 -0.0900 0.2811 0.0406 1.0000 Uiso R . . . . .
H202 H 0.5515 0.0026 0.1779 0.0442 1.0000 Uiso R . . . . .
H201 H 0.5578 0.0924 0.2120 0.0449 1.0000 Uiso R . . . . .
H321 H 0.6089 0.2118 0.1761 0.0527 1.0000 Uiso R . . . . .
H322 H 0.7119 0.2667 0.1997 0.0527 1.0000 Uiso R . . . . .
H332 H 0.5772 0.2490 0.2995 0.0513 1.0000 Uiso R . . . . .
H331 H 0.6776 0.3006 0.3265 0.0521 1.0000 Uiso R . . . . .
H343 H 0.5405 0.3827 0.2718 0.0995 1.0000 Uiso R . . . . .
H342 H 0.5146 0.3333 0.1861 0.1008 1.0000 Uiso R . . . . .
H341 H 0.6180 0.3861 0.2159 0.1009 1.0000 Uiso R . . . . .
H21 H 0.9705 0.1951 0.2193 0.0456 1.0000 Uiso R . . . . .
H22 H 0.8727 0.2444 0.2334 0.0451 1.0000 Uiso R . . . . .
H81 H 0.9559 0.2742 0.5727 0.0397 1.0000 Uiso R . . . . .
H82 H 0.8540 0.2900 0.5014 0.0391 1.0000 Uiso R . . . . .
H141 H 0.5703 0.0466 0.5490 0.0416 1.0000 Uiso R . . . . .
H142 H 0.5552 0.1236 0.4917 0.0421 1.0000 Uiso R . . . . .
H121 H 0.7296 0.0197 0.6410 0.0437 1.0000 Uiso R . . . . .
H111 H 0.8999 0.0420 0.6958 0.0433 1.0000 Uiso R . . . . .
H473 H 1.0562 0.1643 0.7555 0.0738 1.0000 Uiso R . . . . .
H472 H 1.0662 0.0698 0.7375 0.0735 1.0000 Uiso R . . . . .
H471 H 1.1482 0.1313 0.7215 0.0729 1.0000 Uiso R . . . . .
H51 H 1.1091 0.0699 0.4636 0.0445 1.0000 Uiso R . . . . .
H41 H 1.0398 0.0897 0.3214 0.0471 1.0000 Uiso R . . . . .
H241 H 0.9363 0.0809 0.1389 0.0473 1.0000 Uiso R . . . . .
H231 H 0.8290 -0.0249 0.0837 0.0515 1.0000 Uiso R . . . . .
H221 H 0.6785 -0.0436 0.1205 0.0482 1.0000 Uiso R . . . . .
H481 H 0.7847 -0.1695 0.4048 0.0427 1.0000 Uiso R . . . . .
H401 H 0.5532 0.2460 0.4439 0.0374 0.808(4) Uiso R . P 1 1 .
H402 H 0.5991 0.2432 0.5365 0.0374 0.808(4) Uiso R . P 1 1 .
H411 H 0.6435 0.3618 0.4410 0.0496 0.808(4) Uiso R . P 1 1 .
H412 H 0.6753 0.3605 0.5346 0.0496 0.808(4) Uiso R . P 1 1 .
H421 H 0.5350 0.4403 0.4898 0.0677 0.808(4) Uiso R . P 1 1 .
H422 H 0.4759 0.3709 0.4423 0.0677 0.808(4) Uiso R . P 1 1 .
H423 H 0.5077 0.3697 0.5359 0.0677 0.808(4) Uiso R . P 1 1 .
H1401 H 0.6126 0.2564 0.5445 0.0496 0.192(4) Uiso R . P 1 2 .
H1402 H 0.6990 0.3136 0.5457 0.0496 0.192(4) Uiso R . P 1 2 .
H1411 H 0.5217 0.3034 0.4222 0.0672 0.192(4) Uiso R . P 1 2 .
H1412 H 0.6101 0.3555 0.4159 0.0672 0.192(4) Uiso R . P 1 2 .
H1421 H 0.4945 0.4322 0.4580 0.0679 0.192(4) Uiso R . P 1 2 .
H1422 H 0.5052 0.3781 0.5320 0.0679 0.192(4) Uiso R . P 1 2 .
H1423 H 0.5936 0.4302 0.5257 0.0679 0.192(4) Uiso R . P 1 2 .
H441 H 0.9476 0.3762 0.3425 0.0498 0.885(4) Uiso R . P 2 1 .
H442 H 0.9500 0.3655 0.4326 0.0498 0.885(4) Uiso R . P 2 1 .
H451 H 0.7868 0.4248 0.3179 0.0672 0.885(4) Uiso R . P 2 1 .
H452 H 0.7916 0.4160 0.4087 0.0672 0.885(4) Uiso R . P 2 1 .
H461 H 0.8238 0.5447 0.3817 0.0950 0.885(4) Uiso R . P 2 1 .
H462 H 0.9127 0.5180 0.3500 0.0950 0.885(4) Uiso R . P 2 1 .
H463 H 0.9175 0.5091 0.4408 0.0950 0.885(4) Uiso R . P 2 1 .
H1441 H 0.9726 0.3538 0.3541 0.0503 0.115(4) Uiso R . P 2 2 .
H1442 H 0.9562 0.3610 0.4396 0.0503 0.115(4) Uiso R . P 2 2 .
H1451 H 0.8189 0.4271 0.3035 0.0775 0.115(4) Uiso R . P 2 2 .
H1452 H 0.9119 0.4739 0.3495 0.0775 0.115(4) Uiso R . P 2 2 .
H1461 H 0.7777 0.5053 0.4022 0.0972 0.115(4) Uiso R . P 2 2 .
H1462 H 0.7677 0.4181 0.4220 0.0972 0.115(4) Uiso R . P 2 2 .
H1463 H 0.8608 0.4648 0.4680 0.0972 0.115(4) Uiso R . P 2 2 .

_refine_ls_extinction_coef       81(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.11434(4)
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 . 1.520(2) yes
C1 . C24 . 1.392(2) yes
C1 . C25 . 1.3971(19) yes
C2 . C3 . 1.516(2) yes
C2 . H21 . 0.994 no
C2 . H22 . 1.020 no
C3 . C4 . 1.395(2) yes
C3 . C28 . 1.394(2) yes
C4 . C5 . 1.376(2) yes
C4 . H41 . 0.993 no
C5 . C6 . 1.401(2) yes
C5 . H51 . 0.981 no
C6 . C7 . 1.3945(19) yes
C6 . N29 . 1.4180(18) yes
C7 . C8 . 1.5099(18) yes
C7 . C28 . 1.397(2) yes
C8 . C9 . 1.5126(18) yes
C8 . H81 . 0.999 no
C8 . H82 . 0.994 no
C9 . C10 . 1.3956(19) yes
C9 . C27 . 1.4018(18) yes
C10 . C11 . 1.397(2) yes
C10 . C30 . 1.4826(19) yes
C11 . C12 . 1.386(2) yes
C11 . H111 . 0.995 no
C12 . C13 . 1.393(2) yes
C12 . H121 . 0.967 no
C13 . C14 . 1.5171(18) yes
C13 . C27 . 1.4012(19) yes
C14 . C15 . 1.5266(19) yes
C14 . H141 . 1.026 no
C14 . H142 . 0.977 no
C15 . C16 . 1.3898(19) yes
C15 . C26 . 1.3984(19) yes
C16 . C17 . 1.3817(19) yes
C16 . H161 . 1.003 no
C17 . C18 . 1.385(2) yes
C17 . N48 . 1.4323(17) yes
C18 . C19 . 1.387(2) yes
C18 . H181 . 0.984 no
C19 . C20 . 1.5202(19) yes
C19 . C26 . 1.402(2) yes
C20 . C21 . 1.521(2) yes
C20 . H202 . 1.016 no
C20 . H201 . 1.002 no
C21 . C22 . 1.390(2) yes
C21 . C25 . 1.398(2) yes
C22 . C23 . 1.391(2) yes
C22 . H221 . 0.975 no
C23 . C24 . 1.382(2) yes
C23 . H231 . 0.988 no
C24 . H241 . 1.009 no
C25 . O31 . 1.3782(16) yes
C26 . O35 . 1.3843(16) yes
C27 . O39 . 1.3669(16) yes
C28 . O43 . 1.3812(16) yes
N29 . C30 . 1.2864(19) yes
C30 . C47 . 1.507(2) yes
O31 . C32 . 1.4429(17) yes
C32 . C33 . 1.498(2) yes
C32 . H321 . 1.033 no
C32 . H322 . 1.016 no
C33 . C34 . 1.514(2) yes
C33 . H332 . 1.011 no
C33 . H331 . 1.015 no
C34 . H343 . 0.992 no
C34 . H342 . 1.017 no
C34 . H341 . 0.996 no
O35 . C36 . 1.4349(17) yes
C36 . C37 . 1.495(2) yes
C36 . H362 . 1.029 no
C36 . H361 . 1.012 no
C37 . C38 . 1.529(3) yes
C37 . H371 . 1.014 no
C37 . H372 . 1.004 no
C38 . H381 . 0.984 no
C38 . H382 . 1.007 no
C38 . H383 . 1.004 no
O39 . C40 . 1.4356(18) yes
O39 . C140 . 1.464(4) yes
C40 . C41 . 1.505(2) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.531(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 . 1.524(5) yes
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C141 . C142 . 1.539(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 . 1.4276(19) yes
O43 . C144 . 1.445(5) yes
C44 . C45 . 1.500(3) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.522(3) 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 . 1.526(5) yes
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . C146 . 1.535(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
C47 . H473 . 1.003 no
C47 . H472 . 1.001 no
C47 . H471 . 0.982 no
N48 . C49 . 1.331(2) yes
N48 . H481 . 0.910 no
C49 . O50 . 1.213(2) yes
C49 . C51 . 1.528(2) yes
C51 . F52 . 1.307(3) yes
C51 . F53 . 1.314(3) yes
C51 . F54 . 1.326(2) yes
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 . 121.09(13) yes
C2 . C1 . C25 . 120.78(12) yes
C24 . C1 . C25 . 118.08(13) yes
C1 . C2 . C3 . 111.75(11) yes
C1 . C2 . H21 . 109.6 no
C3 . C2 . H21 . 106.4 no
C1 . C2 . H22 . 108.8 no
C3 . C2 . H22 . 107.5 no
H21 . C2 . H22 . 112.8 no
C2 . C3 . C4 . 120.35(13) yes
C2 . C3 . C28 . 121.79(13) yes
C4 . C3 . C28 . 117.80(13) yes
C3 . C4 . C5 . 121.92(13) yes
C3 . C4 . H41 . 116.1 no
C5 . C4 . H41 . 122.0 no
C4 . C5 . C6 . 119.44(13) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 119.87(13) yes
C5 . C6 . N29 . 117.93(12) yes
C7 . C6 . N29 . 121.81(12) yes
C6 . C7 . C8 . 118.68(12) yes
C6 . C7 . C28 . 119.17(12) yes
C8 . C7 . C28 . 121.89(12) yes
C7 . C8 . C9 . 105.86(10) yes
C7 . C8 . H81 . 107.6 no
C9 . C8 . H81 . 111.2 no
C7 . C8 . H82 . 110.8 no
C9 . C8 . H82 . 111.2 no
H81 . C8 . H82 . 110.1 no
C8 . C9 . C10 . 119.07(11) yes
C8 . C9 . C27 . 121.58(12) yes
C10 . C9 . C27 . 119.18(12) yes
C9 . C10 . C11 . 119.61(12) yes
C9 . C10 . C30 . 119.82(12) yes
C11 . C10 . C30 . 120.42(12) yes
C10 . C11 . C12 . 119.82(13) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 121.49(13) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 119.4 no
C12 . C13 . C14 . 119.50(12) yes
C12 . C13 . C27 . 117.72(12) yes
C14 . C13 . C27 . 122.13(12) yes
C13 . C14 . C15 . 107.54(10) yes
C13 . C14 . H141 . 109.6 no
C15 . C14 . H141 . 108.0 no
C13 . C14 . H142 . 111.8 no
C15 . C14 . H142 . 110.8 no
H141 . C14 . H142 . 109.0 no
C14 . C15 . C16 . 118.87(12) yes
C14 . C15 . C26 . 122.56(12) yes
C16 . C15 . C26 . 118.37(12) yes
C15 . C16 . C17 . 120.78(13) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 120.12(12) yes
C16 . C17 . N48 . 120.64(12) yes
C18 . C17 . N48 . 119.21(12) yes
C17 . C18 . C19 . 120.71(13) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 120.2 no
C18 . C19 . C20 . 119.27(13) yes
C18 . C19 . C26 . 118.44(13) yes
C20 . C19 . C26 . 122.29(12) yes
C19 . C20 . C21 . 111.60(11) yes
C19 . C20 . H202 . 109.1 no
C21 . C20 . H202 . 108.6 no
C19 . C20 . H201 . 108.3 no
C21 . C20 . H201 . 109.9 no
H202 . C20 . H201 . 109.3 no
C20 . C21 . C22 . 121.74(13) yes
C20 . C21 . C25 . 119.95(13) yes
C22 . C21 . C25 . 118.30(13) yes
C21 . C22 . C23 . 120.62(14) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.09(14) yes
C22 . C23 . H231 . 119.1 no
C24 . C23 . H231 . 120.8 no
C1 . C24 . C23 . 120.96(14) yes
C1 . C24 . H241 . 119.5 no
C23 . C24 . H241 . 119.6 no
C21 . C25 . C1 . 121.88(13) yes
C21 . C25 . O31 . 118.40(12) yes
C1 . C25 . O31 . 119.70(12) yes
C19 . C26 . C15 . 121.16(12) yes
C19 . C26 . O35 . 119.26(12) yes
C15 . C26 . O35 . 119.58(12) yes
C9 . C27 . C13 . 121.22(12) yes
C9 . C27 . O39 . 116.79(12) yes
C13 . C27 . O39 . 121.76(11) yes
C7 . C28 . C3 . 121.25(12) yes
C7 . C28 . O43 . 118.89(12) yes
C3 . C28 . O43 . 119.85(12) yes
C6 . N29 . C30 . 123.95(12) yes
C10 . C30 . N29 . 124.22(13) yes
C10 . C30 . C47 . 118.43(13) yes
N29 . C30 . C47 . 117.23(13) yes
C25 . O31 . C32 . 112.15(10) yes
O31 . C32 . C33 . 108.59(12) yes
O31 . C32 . H321 . 109.3 no
C33 . C32 . H321 . 110.5 no
O31 . C32 . H322 . 109.5 no
C33 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 109.6 no
C32 . C33 . C34 . 111.18(14) yes
C32 . C33 . H332 . 107.7 no
C34 . C33 . H332 . 111.3 no
C32 . C33 . H331 . 111.1 no
C34 . C33 . H331 . 109.5 no
H332 . C33 . H331 . 105.9 no
C33 . C34 . H343 . 108.4 no
C33 . C34 . H342 . 107.5 no
H343 . C34 . H342 . 110.9 no
C33 . C34 . H341 . 108.4 no
H343 . C34 . H341 . 109.9 no
H342 . C34 . H341 . 111.6 no
C26 . O35 . C36 . 112.40(10) yes
O35 . C36 . C37 . 109.66(13) yes
O35 . C36 . H362 . 109.2 no
C37 . C36 . H362 . 110.9 no
O35 . C36 . H361 . 107.0 no
C37 . C36 . H361 . 107.7 no
H362 . C36 . H361 . 112.4 no
C36 . C37 . C38 . 111.45(17) yes
C36 . C37 . H371 . 107.0 no
C38 . C37 . H371 . 107.3 no
C36 . C37 . H372 . 107.7 no
C38 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 114.1 no
C37 . C38 . H381 . 107.9 no
C37 . C38 . H382 . 110.4 no
H381 . C38 . H382 . 108.6 no
C37 . C38 . H383 . 108.2 no
H381 . C38 . H383 . 111.5 no
H382 . C38 . H383 . 110.1 no
C27 . O39 . C40 . 118.53(12) yes
C27 . O39 . C140 . 109.3(3) yes
O39 . C40 . C41 . 108.82(15) yes
O39 . C40 . H401 . 109.7 no
C41 . C40 . H401 . 109.6 no
O39 . C40 . H402 . 109.6 no
C41 . C40 . H402 . 109.6 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 108.2(3) yes
C40 . C41 . H411 . 109.7 no
C42 . C41 . H411 . 109.9 no
C40 . C41 . H412 . 109.7 no
C42 . C41 . H412 . 109.9 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . H421 . 109.1 no
C41 . C42 . H422 . 109.7 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 109.6 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
O39 . C140 . C141 . 113.8(5) yes
O39 . C140 . H1401 . 108.1 no
C141 . C140 . H1401 . 107.9 no
O39 . C140 . H1402 . 108.5 no
C141 . C140 . H1402 . 109.0 no
H1401 . C140 . H1402 . 109.5 no
C140 . C141 . C142 . 110.2(7) yes
C140 . C141 . H1411 . 109.9 no
C142 . C141 . H1411 . 109.9 no
C140 . C141 . H1412 . 108.9 no
C142 . C141 . H1412 . 108.5 no
H1411 . C141 . H1412 . 109.5 no
C141 . C142 . H1421 . 109.8 no
C141 . C142 . H1422 . 108.6 no
H1421 . C142 . H1422 . 109.5 no
C141 . C142 . H1423 . 110.0 no
H1421 . C142 . H1423 . 109.5 no
H1422 . C142 . H1423 . 109.5 no
C28 . O43 . C44 . 114.51(12) yes
C28 . O43 . C144 . 105.1(6) yes
O43 . C44 . C45 . 108.25(16) yes
O43 . C44 . H441 . 110.1 no
C45 . C44 . H441 . 110.4 no
O43 . C44 . H442 . 109.3 no
C45 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 110.77(18) yes
C44 . C45 . H451 . 108.6 no
C46 . C45 . H451 . 109.1 no
C44 . C45 . H452 . 109.7 no
C46 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . H461 . 109.4 no
C45 . C46 . H462 . 109.6 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
O43 . C144 . C145 . 111.1(8) yes
O43 . C144 . H1441 . 104.4 no
C145 . C144 . H1441 . 107.0 no
O43 . C144 . H1442 . 112.4 no
C145 . C144 . H1442 . 112.0 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . C146 . 107.6(10) yes
C144 . C145 . H1451 . 112.1 no
C146 . C145 . H1451 . 109.2 no
C144 . C145 . H1452 . 109.4 no
C146 . C145 . H1452 . 108.9 no
H1451 . C145 . H1452 . 109.5 no
C145 . C146 . H1461 . 110.4 no
C145 . C146 . H1462 . 108.9 no
H1461 . C146 . H1462 . 109.5 no
C145 . C146 . H1463 . 109.1 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
C30 . C47 . H473 . 107.8 no
C30 . C47 . H472 . 107.6 no
H473 . C47 . H472 . 112.5 no
C30 . C47 . H471 . 105.6 no
H473 . C47 . H471 . 112.1 no
H472 . C47 . H471 . 111.0 no
C17 . N48 . C49 . 122.36(12) yes
C17 . N48 . H481 . 116.5 no
C49 . N48 . H481 . 121.0 no
N48 . C49 . O50 . 127.53(16) yes
N48 . C49 . C51 . 115.10(14) yes
O50 . C49 . C51 . 117.36(15) yes
C49 . C51 . F52 . 111.30(18) yes
C49 . C51 . F53 . 110.58(17) yes
F52 . C51 . F53 . 107.83(19) yes
C49 . C51 . F54 . 114.90(15) yes
F52 . C51 . F54 . 106.06(17) yes
F53 . C51 . F54 . 105.76(19) yes
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
C33 . H332 . O35 . 150 1.011 2.443 3.3599(19) yes
C33 . H331 . O43 . 133 1.015 2.472 3.246(5) yes
C14 . H142 . C40 . 124 0.977 2.465 3.121(5) yes
N48 . H481 . N29 2_756 151 0.910 2.062 2.8901(16) yes
C142 . H1423 . C22 3_555 163 0.950 2.593 3.511(5) 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1918371'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, vvi, Prague
Czech Republic
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_exptl_special_details           
; 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   12.0248(3)
_cell_length_b                   20.0249(4)
_cell_length_c                   40.0398(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.8505(12)
_cell_angle_gamma                90
_cell_volume                     9619.6(4)

_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 0.0181 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            'C56 H62 N2 O6'
_chemical_formula_moiety         'C56 H62 N2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         859.12


_cell_measurement_reflns_used    174
_cell_measurement_theta_min      4
_cell_measurement_theta_max      48
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.106
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_max          0.393

_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680.005
_exptl_absorpt_coefficient_mu    0.603

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_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 & 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      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            143628
_reflns_number_total             17685
_diffrn_reflns_av_R_equivalents  0.052

_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         68.490
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        68.490
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   3.78
_oxford_diffrn_Wilson_scale      231.97

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.44

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         17623
_refine_ls_number_restraints     491
_refine_ls_number_parameters     1456
_oxford_refine_ls_R_factor_ref   0.0729
_refine_ls_wR_factor_ref         0.1534
_refine_ls_goodness_of_fit_ref   0.9740
_refine_ls_shift/su_max          0.0226242
_refine_ls_shift/su_mean         0.0006887

_oxford_reflns_number_all        17683
_refine_ls_R_factor_all          0.0733
_refine_ls_wR_factor_all         0.1537

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15514
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_gt          0.1421

_chemical_absolute_configuration .


_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: 
 13.0 21.3 12.1 4.67 0.903 
;


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 0.20395(16) 0.45390(9) 0.30562(5) 0.0355 1.0000 Uani . . . . . .
C2 C 0.19125(17) 0.41191(10) 0.27397(5) 0.0394 1.0000 Uani . . . . . .
C3 C 0.10152(17) 0.43888(9) 0.24931(5) 0.0359 1.0000 Uani . . . . . .
C4 C -0.01041(17) 0.43632(10) 0.25605(5) 0.0385 1.0000 Uani . . . . . .
C5 C -0.09286(18) 0.46148(11) 0.23401(5) 0.0422 1.0000 Uani . . . . . .
C6 C -0.06396(18) 0.49637(10) 0.20545(5) 0.0410 1.0000 Uani . . . . . .
C7 C 0.04800(17) 0.50174(10) 0.19869(5) 0.0386 1.0000 Uani . . . . . .
C8 C 0.08028(19) 0.54994(11) 0.17213(5) 0.0448 1.0000 Uani . . . . . .
C9 C 0.04811(18) 0.61820(11) 0.18472(5) 0.0429 1.0000 Uani . . . . . .
C10 C -0.06489(19) 0.63405(11) 0.18516(5) 0.0455 1.0000 Uani . . . . . .
C11 C -0.0948(2) 0.69682(12) 0.19685(6) 0.0514 1.0000 Uani . . . . . .
C12 C -0.0152(2) 0.73866(12) 0.21137(6) 0.0542 1.0000 Uani . . . . . .
C13 C 0.09693(19) 0.72202(11) 0.21388(5) 0.0464 1.0000 Uani . . . . . .
C14 C 0.1804(2) 0.76416(11) 0.23481(5) 0.0488 1.0000 Uani . . . . . .
C15 C 0.17800(19) 0.74431(10) 0.27166(5) 0.0427 1.0000 Uani . . . . . .
C16 C 0.08928(19) 0.76298(10) 0.29007(6) 0.0476 1.0000 Uani . . . . . .
C17 C 0.0808(2) 0.74050(11) 0.32251(6) 0.0488 1.0000 Uani . . . . . .
C18 C 0.15848(18) 0.69549(10) 0.33627(5) 0.0439 1.0000 Uani . . . . . .
C19 C 0.24897(17) 0.67589(9) 0.31881(5) 0.0380 1.0000 Uani . . . . . .
C20 C 0.32879(17) 0.62303(9) 0.33323(5) 0.0377 1.0000 Uani . . . . . .
C21 C 0.27272(15) 0.55498(9) 0.33497(4) 0.0335 1.0000 Uani . . . . . .
C22 C 0.22841(17) 0.53088(10) 0.36399(5) 0.0388 1.0000 Uani . . . . . .
C23 C 0.17117(19) 0.47099(11) 0.36379(5) 0.0447 1.0000 Uani . . . . . .
C24 C 0.15833(18) 0.43362(10) 0.33492(5) 0.0419 1.0000 Uani . . . . . .
C25 C -0.15072(18) 0.52805(11) 0.18246(5) 0.0447 1.0000 Uani . . . . . .
N26 N -0.15085(16) 0.59036(10) 0.17337(4) 0.0489 1.0000 Uani . . . . . .
C27 C 0.26058(15) 0.51482(9) 0.30634(4) 0.0319 1.0000 Uani . . . . . .
C28 C 0.26124(17) 0.70439(9) 0.28719(5) 0.0391 1.0000 Uani . . . . . .
C29 C 0.12787(18) 0.66256(11) 0.19895(5) 0.0427 1.0000 Uani . . . . . .
C30 C 0.12881(17) 0.46835(9) 0.21932(5) 0.0364 1.0000 Uani . . . . . .
O31 O 0.30352(11) 0.53730(7) 0.27719(3) 0.0363 1.0000 Uani . . . . . .
C32 C 0.41647(18) 0.51785(12) 0.27399(5) 0.0458 1.0000 Uani . . . . . .
C33 C 0.4572(2) 0.54953(14) 0.24292(6) 0.0583 1.0000 Uani . . . . . .
C34 C 0.5776(3) 0.5344(2) 0.23831(9) 0.0967 1.0000 Uani . . . . . .
O35 O 0.35735(13) 0.69279(8) 0.27102(4) 0.0511 1.0000 Uani D U . . . .
C36 C 0.4543(5) 0.7296(3) 0.28411(18) 0.0896 0.730(6) Uani D U P 1 1 .
C37 C 0.4566(5) 0.8016(2) 0.27240(12) 0.0923 0.730(6) Uani D U P 1 1 .
C38 C 0.5110(5) 0.8015(3) 0.23952(13) 0.1239 0.730(6) Uani D U P 1 1 .
C236 C 0.4467(8) 0.7298(6) 0.2884(2) 0.0556 0.270(6) Uani D U P 1 2 .
C237 C 0.5249(10) 0.7552(5) 0.2629(3) 0.1000 0.270(6) Uani D U P 1 2 .
C238 C 0.5421(12) 0.8297(5) 0.2718(3) 0.0912 0.270(6) Uani D U P 1 2 .
O39 O 0.23752(13) 0.64406(8) 0.19965(4) 0.0493 1.0000 Uani D . . . . .
C40 C 0.3198(6) 0.6728(3) 0.18004(18) 0.0490 0.387(7) Uani D . P 2 1 .
C41 C 0.3438(6) 0.6245(3) 0.15236(17) 0.0491 0.387(7) Uani D . P 2 1 .
C42 C 0.4407(7) 0.6505(4) 0.1323(2) 0.0514 0.387(7) Uani D . P 2 1 .
C240 C 0.2727(4) 0.6662(3) 0.16746(10) 0.0518 0.218(6) Uani D U P 2 2 .
C241 C 0.3904(6) 0.6408(9) 0.1637(3) 0.0571 0.218(6) Uani D . P 2 2 .
C242 C 0.4694(7) 0.6767(6) 0.1896(2) 0.0742 0.218(6) Uani D U P 2 2 .
C440 C 0.2813(4) 0.6642(3) 0.16809(10) 0.0517 0.395(9) Uani D U P 2 3 .
C441 C 0.3978(6) 0.6360(6) 0.16557(19) 0.0568 0.395(9) Uani D . P 2 3 .
C442 C 0.4406(7) 0.6525(6) 0.1310(2) 0.0740 0.395(9) Uani D U P 2 3 .
O43 O 0.23757(12) 0.46554(7) 0.21042(3) 0.0426 1.0000 Uani . . . . . .
C44 C 0.2521(2) 0.42429(13) 0.18160(7) 0.0588 1.0000 Uani . . . . . .
C45 C 0.2143(3) 0.35425(15) 0.18424(8) 0.0821 1.0000 Uani . . . . . .
C46 C 0.2338(3) 0.31588(16) 0.15239(9) 0.0900 1.0000 Uani . . . . . .
C47 C -0.2442(2) 0.48509(13) 0.16929(5) 0.0519 1.0000 Uani . . . . . .
C48 C -0.2353(2) 0.41609(13) 0.16859(6) 0.0596 1.0000 Uani . . . . . .
C49 C -0.3224(3) 0.37684(16) 0.15612(8) 0.0733 1.0000 Uani . . . . . .
C50 C -0.4207(3) 0.40656(18) 0.14391(8) 0.0805 1.0000 Uani . . . . . .
C51 C -0.4311(2) 0.47468(18) 0.14428(8) 0.0798 1.0000 Uani . . . . . .
C52 C -0.3443(2) 0.51400(15) 0.15674(7) 0.0628 1.0000 Uani . . . . . .
N53 N 0.24899(16) 0.56574(9) 0.39511(4) 0.0450 1.0000 Uani . . . . . .
C54 C 0.1680(2) 0.58063(10) 0.41585(5) 0.0445 1.0000 Uani . . . . . .
O55 O 0.06878(15) 0.57378(9) 0.40717(4) 0.0562 1.0000 Uani . . . . . .
C56 C 0.2045(2) 0.60638(11) 0.44999(5) 0.0520 1.0000 Uani . . . . . .
C57 C 0.3148(3) 0.60649(15) 0.46284(6) 0.0683 1.0000 Uani . . . . . .
C58 C 0.3405(3) 0.63085(18) 0.49500(7) 0.0884 1.0000 Uani . . . . . .
C59 C 0.2591(4) 0.65528(17) 0.51398(7) 0.0904 1.0000 Uani . . . . . .
C60 C 0.1504(4) 0.65528(16) 0.50153(7) 0.0867 1.0000 Uani . . . . . .
C61 C 0.1217(3) 0.63019(14) 0.46972(6) 0.0678 1.0000 Uani . . . . . .
C101 C 0.7672(2) 0.60628(11) 0.50127(5) 0.0480 1.0000 Uani . . . . . .
C102 C 0.7519(2) 0.60356(13) 0.53867(5) 0.0572 1.0000 Uani . . . . . .
C103 C 0.8558(2) 0.62680(11) 0.55899(5) 0.0482 1.0000 Uani . . . . . .
C104 C 0.9508(2) 0.58743(11) 0.56058(5) 0.0496 1.0000 Uani . . . . . .
C105 C 1.0458(2) 0.60718(11) 0.57894(5) 0.0495 1.0000 Uani . . . . . .
C106 C 1.0516(2) 0.67008(11) 0.59384(5) 0.0449 1.0000 Uani . . . . . .
C107 C 0.95842(18) 0.71175(11) 0.59157(5) 0.0418 1.0000 Uani . . . . . .
C108 C 0.9725(2) 0.78369(11) 0.60262(5) 0.0455 1.0000 Uani . . . . . .
C109 C 1.04912(19) 0.81399(10) 0.57827(5) 0.0428 1.0000 Uani . . . . . .
C110 C 1.16035(19) 0.79347(11) 0.57931(5) 0.0461 1.0000 Uani . . . . . .
C111 C 1.2309(2) 0.81861(12) 0.55625(6) 0.0529 1.0000 Uani . . . . . .
C112 C 1.1883(2) 0.85745(12) 0.53009(6) 0.0532 1.0000 Uani . . . . . .
C113 C 1.0767(2) 0.87598(10) 0.52679(5) 0.0470 1.0000 Uani . . . . . .
C114 C 1.0290(2) 0.90967(11) 0.49538(6) 0.0506 1.0000 Uani . . . . . .
C115 C 1.0112(2) 0.85833(10) 0.46729(5) 0.0479 1.0000 Uani . . . . . .
C116 C 1.1012(2) 0.83367(13) 0.45116(7) 0.0597 1.0000 Uani . . . . . .
C117 C 1.0878(2) 0.78253(13) 0.42802(7) 0.0627 1.0000 Uani . . . . . .
C118 C 0.9855(2) 0.75255(12) 0.42239(6) 0.0532 1.0000 Uani . . . . . .
C119 C 0.89274(19) 0.77535(10) 0.43776(5) 0.0431 1.0000 Uani . . . . . .
C120 C 0.78238(19) 0.73930(10) 0.43275(5) 0.0442 1.0000 Uani . . . . . .
C121 C 0.78333(17) 0.67161(10) 0.44981(5) 0.0400 1.0000 Uani . . . . . .
C122 C 0.80613(18) 0.61201(11) 0.43358(5) 0.0426 1.0000 Uani . . . . . .
C123 C 0.8094(2) 0.55174(11) 0.45035(6) 0.0543 1.0000 Uani . . . . . .
C124 C 0.7907(2) 0.54875(12) 0.48395(6) 0.0574 1.0000 Uani . . . . . .
C125 C 1.15921(19) 0.69320(11) 0.61024(5) 0.0471 1.0000 Uani . . . . . .
N126 N 1.20784(16) 0.74849(9) 0.60342(5) 0.0501 1.0000 Uani . . . . . .
C127 C 0.76288(17) 0.66689(11) 0.48389(5) 0.0415 1.0000 Uani . . . . . .
C128 C 0.90593(19) 0.83194(10) 0.45856(5) 0.0424 1.0000 Uani . . . . . .
C129 C 1.00992(19) 0.85666(10) 0.55242(5) 0.0438 1.0000 Uani . . . . . .
C130 C 0.85914(19) 0.68740(11) 0.57611(5) 0.0451 1.0000 Uani . . . . . .
O131 O 0.74404(13) 0.72487(8) 0.50101(4) 0.0473 1.0000 Uani . U . . . .
C132 C 0.6296(2) 0.74095(16) 0.50319(8) 0.0717 1.0000 Uani . . . . . .
C133 C 0.6209(2) 0.80860(16) 0.51891(8) 0.0738 1.0000 Uani . . . . . .
C134 C 0.5052(4) 0.8279(3) 0.52460(16) 0.1512 1.0000 Uani . U . . . .
O135 O 0.81298(13) 0.86134(7) 0.47084(4) 0.0494 1.0000 Uani D . . . . .
C136 C 0.7428(4) 0.89993(19) 0.44680(12) 0.0514 0.664(7) Uani D . P 3 1 .
C137 C 0.8005(4) 0.96422(19) 0.43781(11) 0.0671 0.664(7) Uani D . P 3 1 .
C138 C 0.7233(5) 1.0056(2) 0.41360(12) 0.0799 0.664(7) Uani D . P 3 1 .
C336 C 0.7926(14) 0.9140(9) 0.4464(4) 0.0626 0.201(6) Uani D . P 3 2 .
C337 C 0.6872(12) 0.9504(8) 0.4546(4) 0.0919 0.201(6) Uani D . P 3 2 .
C338 C 0.6464(17) 0.9973(8) 0.4260(4) 0.0928 0.201(6) Uani D . P 3 2 .
C536 C 0.796(2) 0.9293(3) 0.4597(4) 0.0616 0.135(6) Uani D . P 3 3 .
C537 C 0.7434(19) 0.9280(4) 0.4240(4) 0.0716 0.135(6) Uani D . P 3 3 .
C538 C 0.7453(5) 0.9994(2) 0.40990(12) 0.0875 0.135(6) Uani D . P 3 3 .
O139 O 0.90011(13) 0.87802(8) 0.55137(4) 0.0518 1.0000 Uani D . . . . .
C140 C 0.8878(6) 0.9379(5) 0.5710(3) 0.0670 0.574(9) Uani D U P 4 1 .
C141 C 0.7646(6) 0.9524(4) 0.57355(19) 0.0790 0.574(9) Uani D . P 4 1 .
C142 C 0.7151(5) 0.9796(3) 0.53992(17) 0.0862 0.574(9) Uani D . P 4 1 .
C340 C 0.8696(18) 0.9321(10) 0.5726(5) 0.0671 0.245(7) Uani D U P 4 2 .
C341 C 0.7641(14) 0.9609(7) 0.5552(4) 0.0767 0.245(7) Uani D . P 4 2 .
C342 C 0.7352(13) 1.0241(6) 0.5742(4) 0.0953 0.245(7) Uani D . P 4 2 .
C540 C 0.9041(18) 0.9388(13) 0.5707(10) 0.0671 0.181(8) Uani D U P 4 3 .
C541 C 0.788(2) 0.9693(9) 0.5684(9) 0.0909 0.181(8) Uani D . P 4 3 .
C542 C 0.708(2) 0.9191(13) 0.5832(7) 0.1182 0.181(8) Uani D . P 4 3 .
O143 O 0.76308(13) 0.72522(9) 0.57713(4) 0.0540 1.0000 Uani D . . . . .
C144 C 0.6870(4) 0.7053(4) 0.60173(11) 0.0494 0.548(7) Uani D . P 5 1 .
C145 C 0.7225(3) 0.7351(2) 0.63555(10) 0.0482 0.548(7) Uani D . P 5 1 .
C146 C 0.6426(7) 0.7104(5) 0.66131(14) 0.0602 0.548(7) Uani D . P 5 1 .
C344 C 0.7392(12) 0.7383(7) 0.61153(18) 0.0648 0.221(6) Uani D . P 5 2 .
C345 C 0.6482(11) 0.6904(8) 0.6211(3) 0.0873 0.221(6) Uani D . P 5 2 .
C346 C 0.631(3) 0.6994(16) 0.6586(4) 0.1059 0.221(6) Uani D . P 5 2 .
C544 C 0.7163(14) 0.7103(10) 0.6085(3) 0.0734 0.230(5) Uani D . P 5 3 .
C545 C 0.6091(10) 0.7503(8) 0.6102(4) 0.1007 0.230(5) Uani D . P 5 3 .
C546 C 0.6370(16) 0.8251(8) 0.6105(6) 0.1428 0.230(5) Uani D . P 5 3 .
C147 C 1.2180(2) 0.64848(11) 0.63566(6) 0.0529 1.0000 Uani . . . . . .
C148 C 1.1613(2) 0.60211(13) 0.65358(6) 0.0559 1.0000 Uani . . . . . .
C149 C 1.2159(3) 0.56288(14) 0.67787(7) 0.0652 1.0000 Uani . . . . . .
C150 C 1.3269(3) 0.56998(17) 0.68501(10) 0.0925 1.0000 Uani . . . . . .
C151 C 1.3849(3) 0.6160(2) 0.66809(13) 0.1155 1.0000 Uani . . . . . .
C152 C 1.3316(3) 0.65543(16) 0.64363(10) 0.0842 1.0000 Uani . . . . . .
N153 N 0.83594(16) 0.61156(9) 0.39932(4) 0.0452 1.0000 Uani . . . . . .
C154 C 0.76556(19) 0.62230(11) 0.37262(5) 0.0454 1.0000 Uani . . . . . .
O155 O 0.66618(14) 0.63698(9) 0.37516(4) 0.0581 1.0000 Uani . . . . . .
C156 C 0.8146(2) 0.61795(11) 0.33914(5) 0.0486 1.0000 Uani . . . . . .
C157 C 0.9184(2) 0.59056(13) 0.33469(6) 0.0553 1.0000 Uani . . . . . .
C158 C 0.9603(3) 0.58875(14) 0.30332(6) 0.0646 1.0000 Uani . . . . . .
C159 C 0.9017(3) 0.61487(14) 0.27650(7) 0.0728 1.0000 Uani . . . . . .
C160 C 0.8004(4) 0.64165(19) 0.28028(7) 0.0919 1.0000 Uani . . . . . .
C161 C 0.7540(3) 0.64312(16) 0.31177(7) 0.0771 1.0000 Uani . . . . . .
C901 C 0.4165(5) 0.7912(2) 0.42805(13) 0.0953 0.818(6) Uani D . P 6 1 .
C902 C 0.4561(5) 0.7315(2) 0.41015(11) 0.0806 0.818(6) Uani D . P 6 1 .
O903 O 0.5112(2) 0.74829(14) 0.38077(7) 0.0815 0.818(6) Uani D . P 6 1 .
C911 C 0.3773(16) 0.7549(12) 0.4144(6) 0.0936 0.182(6) Uani D . P 6 2 .
C912 C 0.4964(15) 0.7504(10) 0.4062(10) 0.1067 0.182(6) Uani D . P 6 2 .
O913 O 0.5332(19) 0.6845(10) 0.4143(6) 0.1918 0.182(6) Uani D . P 6 2 .
C904 C 0.5321(8) 0.4529(3) 0.42445(19) 0.1946 0.751(8) Uani D U P 7 1 .
C905 C 0.5331(5) 0.49753(19) 0.39462(13) 0.0940 0.751(8) Uani D . P 7 1 .
O906 O 0.4952(3) 0.56203(15) 0.40319(13) 0.0638 0.751(8) Uani D . P 7 1 .
C914 C 0.4910(8) 0.4477(3) 0.41334(19) 0.1711 0.249(8) Uani D U P 7 2 .
C915 C 0.5413(18) 0.5126(6) 0.4244(5) 0.1529 0.249(8) Uani D . P 7 2 .
O916 O 0.4802(17) 0.5626(7) 0.4061(5) 0.1495 0.249(8) Uani D . P 7 2 .
H21 H 0.2606 0.4096 0.2632 0.0470 1.0000 Uiso R . . . . .
H22 H 0.1718 0.3666 0.2804 0.0474 1.0000 Uiso R . . . . .
H41 H -0.0304 0.4162 0.2759 0.0456 1.0000 Uiso R . . . . .
H51 H -0.1688 0.4557 0.2381 0.0485 1.0000 Uiso R . . . . .
H81 H 0.1608 0.5452 0.1688 0.0530 1.0000 Uiso R . . . . .
H82 H 0.0387 0.5393 0.1511 0.0534 1.0000 Uiso R . . . . .
H111 H -0.1711 0.7084 0.1955 0.0607 1.0000 Uiso R . . . . .
H121 H -0.0363 0.7800 0.2203 0.0647 1.0000 Uiso R . . . . .
H142 H 0.1599 0.8118 0.2319 0.0598 1.0000 Uiso R . . . . .
H141 H 0.2547 0.7576 0.2272 0.0596 1.0000 Uiso R . . . . .
H161 H 0.0354 0.7915 0.2803 0.0569 1.0000 Uiso R . . . . .
H171 H 0.0201 0.7551 0.3351 0.0583 1.0000 Uiso R . . . . .
H181 H 0.1483 0.6763 0.3576 0.0523 1.0000 Uiso R . . . . .
H201 H 0.3576 0.6364 0.3557 0.0434 1.0000 Uiso R . . . . .
H202 H 0.3914 0.6194 0.3197 0.0441 1.0000 Uiso R . . . . .
H231 H 0.1418 0.4557 0.3840 0.0523 1.0000 Uiso R . . . . .
H241 H 0.1174 0.3952 0.3349 0.0508 1.0000 Uiso R . . . . .
H322 H 0.4612 0.5320 0.2934 0.0543 1.0000 Uiso R . . . . .
H321 H 0.4210 0.4695 0.2724 0.0549 1.0000 Uiso R . . . . .
H331 H 0.4510 0.5978 0.2456 0.0720 1.0000 Uiso R . . . . .
H332 H 0.4134 0.5340 0.2232 0.0710 1.0000 Uiso R . . . . .
H341 H 0.6032 0.5570 0.2183 0.1449 1.0000 Uiso R . . . . .
H342 H 0.6226 0.5488 0.2580 0.1451 1.0000 Uiso R . . . . .
H343 H 0.5825 0.4864 0.2365 0.1448 1.0000 Uiso R . . . . .
H361 H 0.4507 0.7316 0.3091 0.1058 0.730(6) Uiso R . P 1 1 .
H362 H 0.5203 0.7055 0.2775 0.1059 0.730(6) Uiso R . P 1 1 .
H372 H 0.4997 0.8305 0.2876 0.1136 0.730(6) Uiso R . P 1 1 .
H371 H 0.3830 0.8185 0.2693 0.1121 0.730(6) Uiso R . P 1 1 .
H381 H 0.5115 0.8484 0.2320 0.2023 0.730(6) Uiso R . P 1 1 .
H383 H 0.5896 0.7841 0.2441 0.2014 0.730(6) Uiso R . P 1 1 .
H382 H 0.4651 0.7730 0.2239 0.2020 0.730(6) Uiso R . P 1 1 .
H2361 H 0.4177 0.7662 0.3011 0.0865 0.270(6) Uiso R . P 1 2 .
H2362 H 0.4895 0.6998 0.3037 0.0867 0.270(6) Uiso R . P 1 2 .
H2371 H 0.5952 0.7309 0.2635 0.1463 0.270(6) Uiso R . P 1 2 .
H2372 H 0.4884 0.7504 0.2407 0.1460 0.270(6) Uiso R . P 1 2 .
H2382 H 0.5971 0.8480 0.2563 0.1801 0.270(6) Uiso R . P 1 2 .
H2381 H 0.5738 0.8315 0.2956 0.1800 0.270(6) Uiso R . P 1 2 .
H2383 H 0.4682 0.8537 0.2691 0.1797 0.270(6) Uiso R . P 1 2 .
H402 H 0.3881 0.6797 0.1941 0.0591 0.387(7) Uiso DR . P 2 1 .
H401 H 0.2923 0.7152 0.1704 0.0586 0.387(7) Uiso DR . P 2 1 .
H411 H 0.2777 0.6208 0.1374 0.0580 0.387(7) Uiso DR . P 2 1 .
H412 H 0.3610 0.5814 0.1620 0.0579 0.387(7) Uiso DR . P 2 1 .
H421 H 0.4530 0.6197 0.1145 0.0840 0.387(7) Uiso DR . P 2 1 .
H422 H 0.4215 0.6933 0.1227 0.0835 0.387(7) Uiso DR . P 2 1 .
H423 H 0.5085 0.6556 0.1468 0.0835 0.387(7) Uiso DR . P 2 1 .
H2401 H 0.2716 0.7146 0.1664 0.0627 0.218(6) Uiso DR . P 2 2 .
H2402 H 0.2227 0.6483 0.1496 0.0630 0.218(6) Uiso DR . P 2 2 .
H2412 H 0.4119 0.6494 0.1413 0.0693 0.218(6) Uiso DR . P 2 2 .
H2411 H 0.3920 0.5932 0.1680 0.0691 0.218(6) Uiso DR . P 2 2 .
H2421 H 0.5435 0.6582 0.1893 0.0971 0.218(6) Uiso DR . P 2 2 .
H2422 H 0.4726 0.7239 0.1846 0.0969 0.218(6) Uiso DR . P 2 2 .
H2423 H 0.4434 0.6707 0.2115 0.0970 0.218(6) Uiso DR . P 2 2 .
H4401 H 0.2825 0.7126 0.1668 0.0625 0.395(9) Uiso DR . P 2 3 .
H4402 H 0.2332 0.6469 0.1496 0.0630 0.395(9) Uiso DR . P 2 3 .
H4412 H 0.4474 0.6544 0.1830 0.0683 0.395(9) Uiso DR . P 2 3 .
H4411 H 0.3937 0.5881 0.1688 0.0681 0.395(9) Uiso DR . P 2 3 .
H4421 H 0.5138 0.6332 0.1298 0.0971 0.395(9) Uiso DR . P 2 3 .
H4423 H 0.4448 0.7001 0.1283 0.0965 0.395(9) Uiso DR . P 2 3 .
H4422 H 0.3899 0.6342 0.1133 0.0965 0.395(9) Uiso DR . P 2 3 .
H441 H 0.3334 0.4243 0.1792 0.0694 1.0000 Uiso R . . . . .
H442 H 0.2096 0.4430 0.1608 0.0723 1.0000 Uiso R . . . . .
H451 H 0.2540 0.3351 0.2052 0.1003 1.0000 Uiso R . . . . .
H452 H 0.1328 0.3559 0.1871 0.1000 1.0000 Uiso R . . . . .
H462 H 0.2013 0.2714 0.1542 0.1340 1.0000 Uiso R . . . . .
H461 H 0.3169 0.3136 0.1504 0.1324 1.0000 Uiso R . . . . .
H463 H 0.1977 0.3379 0.1333 0.1341 1.0000 Uiso R . . . . .
H481 H -0.1669 0.3963 0.1760 0.0714 1.0000 Uiso R . . . . .
H491 H -0.3146 0.3296 0.1556 0.0880 1.0000 Uiso R . . . . .
H501 H -0.4807 0.3795 0.1352 0.0973 1.0000 Uiso R . . . . .
H511 H -0.4978 0.4949 0.1362 0.0960 1.0000 Uiso R . . . . .
H521 H -0.3500 0.5625 0.1560 0.0757 1.0000 Uiso R . . . . .
H571 H 0.3730 0.5894 0.4495 0.0806 1.0000 Uiso R . . . . .
H581 H 0.4174 0.6303 0.5039 0.1062 1.0000 Uiso R . . . . .
H591 H 0.2767 0.6708 0.5359 0.1084 1.0000 Uiso R . . . . .
H601 H 0.0927 0.6737 0.5146 0.1045 1.0000 Uiso R . . . . .
H611 H 0.0462 0.6292 0.4612 0.0804 1.0000 Uiso R . . . . .
H1022 H 0.6889 0.6315 0.5432 0.0679 1.0000 Uiso R . . . . .
H1021 H 0.7350 0.5574 0.5443 0.0677 1.0000 Uiso R . . . . .
H1041 H 0.9491 0.5474 0.5489 0.0594 1.0000 Uiso R . . . . .
H1051 H 1.1104 0.5796 0.5806 0.0592 1.0000 Uiso R . . . . .
H1081 H 1.0075 0.7865 0.6253 0.0544 1.0000 Uiso R . . . . .
H1082 H 0.9001 0.8072 0.6014 0.0547 1.0000 Uiso R . . . . .
H1111 H 1.3066 0.8076 0.5589 0.0629 1.0000 Uiso R . . . . .
H1121 H 1.2370 0.8710 0.5137 0.0646 1.0000 Uiso R . . . . .
H1141 H 1.0814 0.9429 0.4887 0.0614 1.0000 Uiso R . . . . .
H1142 H 0.9576 0.9309 0.4993 0.0612 1.0000 Uiso R . . . . .
H1161 H 1.1718 0.8519 0.4564 0.0715 1.0000 Uiso R . . . . .
H1171 H 1.1516 0.7677 0.4167 0.0743 1.0000 Uiso R . . . . .
H1181 H 0.9778 0.7153 0.4078 0.0631 1.0000 Uiso R . . . . .
H1201 H 0.7221 0.7661 0.4413 0.0528 1.0000 Uiso R . . . . .
H1202 H 0.7654 0.7315 0.4091 0.0512 1.0000 Uiso R . . . . .
H1231 H 0.8268 0.5122 0.4390 0.0651 1.0000 Uiso R . . . . .
H1241 H 0.7926 0.5077 0.4952 0.0679 1.0000 Uiso R . . . . .
H1321 H 0.5937 0.7066 0.5171 0.0876 1.0000 Uiso R . . . . .
H1322 H 0.5921 0.7400 0.4812 0.0855 1.0000 Uiso R . . . . .
H1332 H 0.6643 0.8071 0.5407 0.0895 1.0000 Uiso R . . . . .
H1331 H 0.6566 0.8411 0.5045 0.0901 1.0000 Uiso R . . . . .
H1341 H 0.5032 0.8708 0.5364 0.2257 1.0000 Uiso R . . . . .
H1343 H 0.4730 0.7943 0.5383 0.2260 1.0000 Uiso R . . . . .
H1342 H 0.4641 0.8312 0.5028 0.2251 1.0000 Uiso R . . . . .
H1361 H 0.6724 0.9102 0.4553 0.0644 0.664(7) Uiso DR . P 3 1 .
H1362 H 0.7259 0.8736 0.4265 0.0639 0.664(7) Uiso DR . P 3 1 .
H1372 H 0.8169 0.9903 0.4580 0.0818 0.664(7) Uiso DR . P 3 1 .
H1371 H 0.8693 0.9519 0.4278 0.0822 0.664(7) Uiso DR . P 3 1 .
H1381 H 0.7663 1.0448 0.4082 0.1124 0.664(7) Uiso DR . P 3 1 .
H1383 H 0.6554 1.0182 0.4238 0.1119 0.664(7) Uiso DR . P 3 1 .
H1382 H 0.7054 0.9804 0.3934 0.1115 0.664(7) Uiso DR . P 3 1 .
H3361 H 0.8541 0.9455 0.4473 0.0712 0.201(6) Uiso DR . P 3 2 .
H3362 H 0.7824 0.8952 0.4240 0.0712 0.201(6) Uiso DR . P 3 2 .
H3371 H 0.7039 0.9775 0.4744 0.0982 0.201(6) Uiso DR . P 3 2 .
H3372 H 0.6302 0.9173 0.4589 0.0981 0.201(6) Uiso DR . P 3 2 .
H3382 H 0.5688 1.0059 0.4281 0.1090 0.201(6) Uiso DR . P 3 2 .
H3381 H 0.6871 1.0384 0.4274 0.1090 0.201(6) Uiso DR . P 3 2 .
H3383 H 0.6563 0.9761 0.4048 0.1090 0.201(6) Uiso DR . P 3 2 .
H5362 H 0.7467 0.9520 0.4739 0.0741 0.135(6) Uiso DR . P 3 3 .
H5361 H 0.8668 0.9533 0.4605 0.0740 0.135(6) Uiso DR . P 3 3 .
H5371 H 0.8008 0.9181 0.4087 0.0871 0.135(6) Uiso DR . P 3 3 .
H5372 H 0.6854 0.8944 0.4219 0.0870 0.135(6) Uiso DR . P 3 3 .
H5381 H 0.7088 0.9991 0.3878 0.0979 0.135(6) Uiso DR . P 3 3 .
H5382 H 0.8038 1.0320 0.4110 0.0981 0.135(6) Uiso DR . P 3 3 .
H5383 H 0.6922 1.0102 0.4261 0.0979 0.135(6) Uiso DR . P 3 3 .
H1401 H 0.9208 0.9302 0.5937 0.0793 0.574(9) Uiso DR . P 4 1 .
H1402 H 0.9242 0.9761 0.5608 0.0785 0.574(9) Uiso DR . P 4 1 .
H1412 H 0.7566 0.9860 0.5909 0.0941 0.574(9) Uiso DR . P 4 1 .
H1411 H 0.7276 0.9110 0.5790 0.0940 0.574(9) Uiso DR . P 4 1 .
H1421 H 0.6366 0.9875 0.5417 0.1257 0.574(9) Uiso DR . P 4 1 .
H1423 H 0.7510 1.0211 0.5346 0.1258 0.574(9) Uiso DR . P 4 1 .
H1422 H 0.7253 0.9467 0.5227 0.1253 0.574(9) Uiso DR . P 4 1 .
H3401 H 0.8535 0.9150 0.5943 0.0787 0.245(7) Uiso DR . P 4 2 .
H3402 H 0.9285 0.9660 0.5748 0.0790 0.245(7) Uiso DR . P 4 2 .
H3411 H 0.7040 0.9288 0.5554 0.0870 0.245(7) Uiso DR . P 4 2 .
H3412 H 0.7772 0.9721 0.5321 0.0871 0.245(7) Uiso DR . P 4 2 .
H3422 H 0.6583 1.0212 0.5791 0.1261 0.245(7) Uiso DR . P 4 2 .
H3421 H 0.7835 1.0255 0.5944 0.1260 0.245(7) Uiso DR . P 4 2 .
H3423 H 0.7469 1.0625 0.5604 0.1260 0.245(7) Uiso DR . P 4 2 .
H5402 H 0.9581 0.9697 0.5625 0.0788 0.181(8) Uiso DR . P 4 3 .
H5401 H 0.9245 0.9274 0.5940 0.0791 0.181(8) Uiso DR . P 4 3 .
H5411 H 0.7900 1.0099 0.5816 0.0989 0.181(8) Uiso DR . P 4 3 .
H5412 H 0.7655 0.9799 0.5454 0.0991 0.181(8) Uiso DR . P 4 3 .
H5421 H 0.6335 0.9377 0.5813 0.1339 0.181(8) Uiso DR . P 4 3 .
H5422 H 0.7295 0.9097 0.6062 0.1340 0.181(8) Uiso DR . P 4 3 .
H5423 H 0.7088 0.8784 0.5705 0.1339 0.181(8) Uiso DR . P 4 3 .
H1441 H 0.6133 0.7214 0.5947 0.0614 0.548(7) Uiso DR . P 5 1 .
H1442 H 0.6819 0.6574 0.6035 0.0613 0.548(7) Uiso DR . P 5 1 .
H1452 H 0.7222 0.7835 0.6346 0.0595 0.548(7) Uiso DR . P 5 1 .
H1451 H 0.7983 0.7187 0.6419 0.0579 0.548(7) Uiso DR . P 5 1 .
H1463 H 0.6653 0.7267 0.6836 0.0954 0.548(7) Uiso DR . P 5 1 .
H1461 H 0.5685 0.7269 0.6555 0.0955 0.548(7) Uiso DR . P 5 1 .
H1462 H 0.6403 0.6616 0.6615 0.0954 0.548(7) Uiso DR . P 5 1 .
H3441 H 0.8053 0.7307 0.6263 0.0749 0.221(6) Uiso DR . P 5 2 .
H3442 H 0.7143 0.7838 0.6138 0.0751 0.221(6) Uiso DR . P 5 2 .
H3452 H 0.5803 0.6975 0.6070 0.0990 0.221(6) Uiso DR . P 5 2 .
H3451 H 0.6728 0.6450 0.6182 0.0990 0.221(6) Uiso DR . P 5 2 .
H3461 H 0.5566 0.6850 0.6626 0.1221 0.221(6) Uiso DR . P 5 2 .
H3463 H 0.6386 0.7462 0.6641 0.1220 0.221(6) Uiso DR . P 5 2 .
H3462 H 0.6836 0.6738 0.6725 0.1220 0.221(6) Uiso DR . P 5 2 .
H5441 H 0.7686 0.7219 0.6272 0.0798 0.230(5) Uiso DR . P 5 3 .
H5442 H 0.6994 0.6631 0.6097 0.0800 0.230(5) Uiso DR . P 5 3 .
H5451 H 0.5763 0.7388 0.6309 0.1021 0.230(5) Uiso DR . P 5 3 .
H5452 H 0.5572 0.7395 0.5912 0.1021 0.230(5) Uiso DR . P 5 3 .
H5462 H 0.5688 0.8495 0.6057 0.1540 0.230(5) Uiso DR . P 5 3 .
H5461 H 0.6695 0.8373 0.6323 0.1540 0.230(5) Uiso DR . P 5 3 .
H5463 H 0.6890 0.8347 0.5937 0.1540 0.230(5) Uiso DR . P 5 3 .
H1481 H 1.0839 0.5965 0.6479 0.0682 1.0000 Uiso R . . . . .
H1491 H 1.1742 0.5310 0.6898 0.0776 1.0000 Uiso R . . . . .
H1501 H 1.3653 0.5427 0.7021 0.1108 1.0000 Uiso R . . . . .
H1511 H 1.4632 0.6223 0.6734 0.1370 1.0000 Uiso R . . . . .
H1521 H 1.3723 0.6875 0.6323 0.1001 1.0000 Uiso R . . . . .
H1571 H 0.9601 0.5732 0.3532 0.0668 1.0000 Uiso R . . . . .
H1581 H 1.0331 0.5705 0.3005 0.0766 1.0000 Uiso R . . . . .
H1591 H 0.9306 0.6137 0.2553 0.0864 1.0000 Uiso R . . . . .
H1601 H 0.7615 0.6604 0.2619 0.1103 1.0000 Uiso R . . . . .
H1611 H 0.6823 0.6595 0.3145 0.0917 1.0000 Uiso R . . . . .
H9012 H 0.3773 0.7764 0.4473 0.1437 0.818(6) Uiso DR . P 6 1 .
H9011 H 0.4816 0.8170 0.4356 0.1444 0.818(6) Uiso DR . P 6 1 .
H9013 H 0.3668 0.8173 0.4129 0.1439 0.818(6) Uiso DR . P 6 1 .
H9022 H 0.5053 0.7081 0.4262 0.1002 0.818(6) Uiso DR . P 6 1 .
H9021 H 0.3926 0.7022 0.4037 0.0995 0.818(6) Uiso DR . P 6 1 .
H9111 H 0.3523 0.8004 0.4127 0.1310 0.182(6) Uiso DR . P 6 2 .
H9112 H 0.3718 0.7392 0.4370 0.1311 0.182(6) Uiso DR . P 6 2 .
H9113 H 0.3306 0.7280 0.3994 0.1310 0.182(6) Uiso DR . P 6 2 .
H9121 H 0.5416 0.7838 0.4181 0.1230 0.182(6) Uiso DR . P 6 2 .
H9122 H 0.4989 0.7572 0.3822 0.1230 0.182(6) Uiso DR . P 6 2 .
H9042 H 0.5467 0.4072 0.4188 0.2928 0.751(8) Uiso DR . P 7 1 .
H9041 H 0.5883 0.4664 0.4413 0.2931 0.751(8) Uiso DR . P 7 1 .
H9043 H 0.4610 0.4543 0.4340 0.2930 0.751(8) Uiso DR . P 7 1 .
H9052 H 0.6108 0.4987 0.3886 0.1154 0.751(8) Uiso DR . P 7 1 .
H9051 H 0.4849 0.4800 0.3762 0.1163 0.751(8) Uiso DR . P 7 1 .
H9142 H 0.5406 0.4119 0.4206 0.1729 0.249(8) Uiso DR . P 7 2 .
H9141 H 0.4192 0.4399 0.4216 0.1729 0.249(8) Uiso DR . P 7 2 .
H9143 H 0.4832 0.4491 0.3894 0.1731 0.249(8) Uiso DR . P 7 2 .
H9152 H 0.5222 0.5186 0.4476 0.1699 0.249(8) Uiso DR . P 7 2 .
H9151 H 0.6222 0.5126 0.4235 0.1701 0.249(8) Uiso DR . P 7 2 .
H531 H 0.3222 0.5721 0.4022 0.0571 1.0000 Uiso R . . . . .
H1531 H 0.9057 0.6010 0.3952 0.0587 1.0000 Uiso R . . . . .
H9031 H 0.5512 0.7167 0.3749 0.1229 0.818(6) Uiso DR . P 6 1 .
H9161 H 0.5200 0.5886 0.3967 0.1541 1.0000 Uiso R . . . . .
H9131 H 0.5981 0.6803 0.4094 0.2206 0.182(6) Uiso DR . P 6 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.071762(14)
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 . 1.520(3) yes
C1 . C24 . 1.389(3) yes
C1 . C27 . 1.397(3) yes
C2 . C3 . 1.512(3) yes
C2 . H21 . 0.966 no
C2 . H22 . 0.976 no
C3 . C4 . 1.391(3) yes
C3 . C30 . 1.397(3) yes
C4 . C5 . 1.378(3) yes
C4 . H41 . 0.938 no
C5 . C6 . 1.404(3) yes
C5 . H51 . 0.945 no
C6 . C7 . 1.395(3) yes
C6 . C25 . 1.486(3) yes
C7 . C8 . 1.506(3) yes
C7 . C30 . 1.402(3) yes
C8 . C9 . 1.516(3) yes
C8 . H81 . 0.991 no
C8 . H82 . 0.973 no
C9 . C10 . 1.397(3) yes
C9 . C29 . 1.400(3) yes
C10 . C11 . 1.397(3) yes
C10 . N26 . 1.411(3) yes
C11 . C12 . 1.372(4) yes
C11 . H111 . 0.943 no
C12 . C13 . 1.386(3) yes
C12 . H121 . 0.943 no
C13 . C14 . 1.519(3) yes
C13 . C29 . 1.394(3) yes
C14 . C15 . 1.530(3) yes
C14 . H142 . 0.990 no
C14 . H141 . 0.972 no
C15 . C16 . 1.388(3) yes
C15 . C28 . 1.394(3) yes
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.385(3) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.953 no
C19 . C20 . 1.517(3) yes
C19 . C28 . 1.406(3) yes
C20 . C21 . 1.524(3) yes
C20 . H201 . 0.980 no
C20 . H202 . 0.959 no
C21 . C22 . 1.396(3) yes
C21 . C27 . 1.400(3) yes
C22 . C23 . 1.383(3) yes
C22 . N53 . 1.435(3) yes
C23 . C24 . 1.377(3) yes
C23 . H231 . 0.955 no
C24 . H241 . 0.914 no
C25 . N26 . 1.300(3) yes
C25 . C47 . 1.484(3) yes
C27 . O31 . 1.383(2) yes
C28 . O35 . 1.382(2) yes
C29 . O39 . 1.368(3) yes
C30 . O43 . 1.380(2) yes
O31 . C32 . 1.427(2) yes
C32 . C33 . 1.507(3) yes
C32 . H322 . 0.958 no
C32 . H321 . 0.972 no
C33 . C34 . 1.503(4) yes
C33 . H331 . 0.977 no
C33 . H332 . 0.971 no
C34 . H341 . 0.987 no
C34 . H342 . 0.969 no
C34 . H343 . 0.964 no
O35 . C36 . 1.447(4) yes
O35 . C236 . 1.445(5) yes
C36 . C37 . 1.517(5) yes
C36 . H361 . 1.005 no
C36 . H362 . 0.980 no
C37 . C38 . 1.509(4) yes
C37 . H372 . 0.965 no
C37 . H371 . 0.948 no
C38 . H381 . 0.986 no
C38 . H383 . 1.013 no
C38 . H382 . 0.987 no
C236 . C237 . 1.524(5) yes
C236 . H2361 . 0.967 no
C236 . H2362 . 0.978 no
C237 . C238 . 1.546(5) yes
C237 . H2371 . 0.974 no
C237 . H2372 . 0.969 no
C238 . H2382 . 1.007 no
C238 . H2381 . 1.003 no
C238 . H2383 . 1.009 no
O39 . C40 . 1.426(4) yes
O39 . C240 . 1.453(3) yes
O39 . C440 . 1.458(3) yes
C40 . C41 . 1.514(5) yes
C40 . H402 . 0.974 no
C40 . H401 . 0.979 no
C41 . C42 . 1.548(5) yes
C41 . H411 . 0.966 no
C41 . H412 . 0.963 no
C42 . H421 . 0.962 no
C42 . H422 . 0.963 no
C42 . H423 . 0.974 no
C240 . C241 . 1.521(5) yes
C240 . H2401 . 0.969 no
C240 . H2402 . 0.972 no
C241 . C242 . 1.539(5) yes
C241 . H2412 . 0.966 no
C241 . H2411 . 0.969 no
C242 . H2421 . 0.966 no
C242 . H2422 . 0.967 no
C242 . H2423 . 0.959 no
C440 . C441 . 1.520(5) yes
C440 . H4401 . 0.972 no
C440 . H4402 . 0.973 no
C441 . C442 . 1.544(5) yes
C441 . H4412 . 0.960 no
C441 . H4411 . 0.968 no
C442 . H4421 . 0.966 no
C442 . H4423 . 0.962 no
C442 . H4422 . 0.975 no
O43 . C44 . 1.439(3) yes
C44 . C45 . 1.480(4) yes
C44 . H441 . 0.989 no
C44 . H442 . 1.018 no
C45 . C46 . 1.521(4) yes
C45 . H451 . 1.013 no
C45 . H452 . 0.995 no
C46 . H462 . 0.978 no
C46 . H461 . 1.009 no
C46 . H463 . 0.961 no
C47 . C48 . 1.386(4) yes
C47 . C52 . 1.399(3) yes
C48 . C49 . 1.376(4) yes
C48 . H481 . 0.943 no
C49 . C50 . 1.384(4) yes
C49 . H491 . 0.951 no
C50 . C51 . 1.370(5) yes
C50 . H501 . 0.949 no
C51 . C52 . 1.373(4) yes
C51 . H511 . 0.937 no
C52 . H521 . 0.974 no
N53 . C54 . 1.355(3) yes
N53 . H531 . 0.915 no
C54 . O55 . 1.228(3) yes
C54 . C56 . 1.499(3) yes
C56 . C57 . 1.390(4) yes
C56 . C61 . 1.396(4) yes
C57 . C58 . 1.392(4) yes
C57 . H571 . 0.971 no
C58 . C59 . 1.369(5) yes
C58 . H581 . 0.968 no
C59 . C60 . 1.368(5) yes
C59 . H591 . 0.942 no
C60 . C61 . 1.391(4) yes
C60 . H601 . 0.969 no
C61 . H611 . 0.949 no
C101 . C102 . 1.522(3) yes
C101 . C124 . 1.384(3) yes
C101 . C127 . 1.398(3) yes
C102 . C103 . 1.518(3) yes
C102 . H1022 . 0.970 no
C102 . H1021 . 0.977 no
C103 . C104 . 1.386(3) yes
C103 . C130 . 1.393(3) yes
C104 . C105 . 1.375(3) yes
C104 . H1041 . 0.928 no
C105 . C106 . 1.394(3) yes
C105 . H1051 . 0.952 no
C106 . C107 . 1.395(3) yes
C106 . C125 . 1.485(3) yes
C107 . C108 . 1.513(3) yes
C107 . C130 . 1.395(3) yes
C108 . C109 . 1.513(3) yes
C108 . H1081 . 0.977 no
C108 . H1082 . 0.988 no
C109 . C110 . 1.397(3) yes
C109 . C129 . 1.399(3) yes
C110 . C111 . 1.389(3) yes
C110 . N126 . 1.413(3) yes
C111 . C112 . 1.376(3) yes
C111 . H1111 . 0.936 no
C112 . C113 . 1.390(3) yes
C112 . H1121 . 0.948 no
C113 . C114 . 1.506(3) yes
C113 . C129 . 1.400(3) yes
C114 . C115 . 1.528(3) yes
C114 . H1141 . 0.967 no
C114 . H1142 . 0.980 no
C115 . C116 . 1.388(3) yes
C115 . C128 . 1.394(3) yes
C116 . C117 . 1.383(3) yes
C116 . H1161 . 0.935 no
C117 . C118 . 1.374(4) yes
C117 . H1171 . 0.963 no
C118 . C119 . 1.386(3) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.512(3) yes
C119 . C128 . 1.409(3) yes
C120 . C121 . 1.517(3) yes
C120 . H1201 . 0.982 no
C120 . H1202 . 0.969 no
C121 . C122 . 1.395(3) yes
C121 . C127 . 1.406(3) yes
C122 . C123 . 1.380(3) yes
C122 . N153 . 1.441(3) yes
C123 . C124 . 1.380(3) yes
C123 . H1231 . 0.943 no
C124 . H1241 . 0.937 no
C125 . N126 . 1.290(3) yes
C125 . C147 . 1.497(3) yes
C127 . O131 . 1.375(2) yes
C128 . O135 . 1.383(3) yes
C129 . O139 . 1.386(3) yes
C130 . O143 . 1.384(3) yes
O131 . C132 . 1.421(3) yes
C132 . C133 . 1.500(4) yes
C132 . H1321 . 1.001 no
C132 . H1322 . 0.964 no
C133 . C134 . 1.476(5) yes
C133 . H1332 . 0.985 no
C133 . H1331 . 0.988 no
C134 . H1341 . 0.981 no
C134 . H1343 . 0.966 no
C134 . H1342 . 0.978 no
O135 . C136 . 1.458(4) yes
O135 . C336 . 1.449(5) yes
O135 . C536 . 1.442(5) yes
C136 . C137 . 1.518(4) yes
C136 . H1361 . 0.955 no
C136 . H1362 . 0.979 no
C137 . C138 . 1.538(4) yes
C137 . H1372 . 0.972 no
C137 . H1371 . 0.974 no
C138 . H1381 . 0.974 no
C138 . H1383 . 0.970 no
C138 . H1382 . 0.963 no
C336 . C337 . 1.518(5) yes
C336 . H3361 . 0.972 no
C336 . H3362 . 0.970 no
C337 . C338 . 1.538(5) yes
C337 . H3371 . 0.970 no
C337 . H3372 . 0.976 no
C338 . H3382 . 0.959 no
C338 . H3381 . 0.958 no
C338 . H3383 . 0.961 no
C536 . C537 . 1.523(5) yes
C536 . H5362 . 0.967 no
C536 . H5361 . 0.971 no
C537 . C538 . 1.539(5) yes
C537 . H5371 . 0.973 no
C537 . H5372 . 0.969 no
C538 . H5381 . 0.961 no
C538 . H5382 . 0.959 no
C538 . H5383 . 0.964 no
O139 . C140 . 1.447(4) yes
O139 . C340 . 1.438(5) yes
O139 . C540 . 1.442(5) yes
C140 . C141 . 1.520(5) yes
C140 . H1401 . 0.977 no
C140 . H1402 . 0.983 no
C141 . C142 . 1.535(5) yes
C141 . H1412 . 0.976 no
C141 . H1411 . 0.972 no
C142 . H1421 . 0.964 no
C142 . H1423 . 0.966 no
C142 . H1422 . 0.967 no
C340 . C341 . 1.519(5) yes
C340 . H3401 . 0.967 no
C340 . H3402 . 0.980 no
C341 . C342 . 1.529(5) yes
C341 . H3411 . 0.968 no
C341 . H3412 . 0.975 no
C342 . H3422 . 0.960 no
C342 . H3421 . 0.965 no
C342 . H3423 . 0.963 no
C540 . C541 . 1.521(5) yes
C540 . H5402 . 0.970 no
C540 . H5401 . 0.973 no
C541 . C542 . 1.540(5) yes
C541 . H5411 . 0.968 no
C541 . H5412 . 0.968 no
C542 . H5421 . 0.964 no
C542 . H5422 . 0.961 no
C542 . H5423 . 0.960 no
O143 . C144 . 1.445(4) yes
O143 . C344 . 1.450(5) yes
O143 . C544 . 1.443(5) yes
C144 . C145 . 1.514(4) yes
C144 . H1441 . 0.967 no
C144 . H1442 . 0.964 no
C145 . C146 . 1.537(4) yes
C145 . H1452 . 0.970 no
C145 . H1451 . 0.987 no
C146 . H1463 . 0.972 no
C146 . H1461 . 0.964 no
C146 . H1462 . 0.978 no
C344 . C345 . 1.523(5) yes
C344 . H3441 . 0.971 no
C344 . H3442 . 0.966 no
C345 . C346 . 1.539(5) yes
C345 . H3452 . 0.972 no
C345 . H3451 . 0.966 no
C346 . H3461 . 0.963 no
C346 . H3463 . 0.966 no
C346 . H3462 . 0.961 no
C544 . C545 . 1.522(5) yes
C544 . H5441 . 0.973 no
C544 . H5442 . 0.970 no
C545 . C546 . 1.536(5) yes
C545 . H5451 . 0.970 no
C545 . H5452 . 0.975 no
C546 . H5462 . 0.963 no
C546 . H5461 . 0.966 no
C546 . H5463 . 0.966 no
C147 . C148 . 1.381(3) yes
C147 . C152 . 1.389(4) yes
C148 . C149 . 1.382(4) yes
C148 . H1481 . 0.950 no
C149 . C150 . 1.353(4) yes
C149 . H1491 . 0.958 no
C150 . C151 . 1.364(5) yes
C150 . H1501 . 0.969 no
C151 . C152 . 1.382(5) yes
C151 . H1511 . 0.959 no
C152 . H1521 . 0.942 no
N153 . C154 . 1.335(3) yes
N153 . H1531 . 0.891 no
C154 . O155 . 1.241(3) yes
C154 . C156 . 1.503(3) yes
C156 . C157 . 1.386(4) yes
C156 . C161 . 1.370(4) yes
C157 . C158 . 1.385(3) yes
C157 . H1571 . 0.934 no
C158 . C159 . 1.350(4) yes
C158 . H1581 . 0.962 no
C159 . C160 . 1.349(5) yes
C159 . H1591 . 0.939 no
C160 . C161 . 1.412(4) yes
C160 . H1601 . 0.923 no
C161 . H1611 . 0.936 no
C901 . C902 . 1.488(4) yes
C901 . H9012 . 0.978 no
C901 . H9011 . 0.969 no
C901 . H9013 . 0.975 no
C902 . O903 . 1.429(4) yes
C902 . H9022 . 0.965 no
C902 . H9021 . 0.984 no
O903 . H9031 . 0.837 no
C911 . C912 . 1.493(5) yes
C911 . H9111 . 0.961 no
C911 . H9112 . 0.963 no
C911 . H9113 . 0.958 no
C912 . O913 . 1.423(5) yes
C912 . H9121 . 0.969 no
C912 . H9122 . 0.972 no
O913 . H9131 . 0.820 no
C904 . C905 . 1.493(4) yes
C904 . H9042 . 0.962 no
C904 . H9041 . 0.960 no
C904 . H9043 . 0.959 no
C905 . O906 . 1.420(4) yes
C905 . H9052 . 0.980 no
C905 . H9051 . 0.972 no
O906 . H9161 . 0.671 no
C914 . C915 . 1.488(5) yes
C914 . H9142 . 0.965 no
C914 . H9141 . 0.958 no
C914 . H9143 . 0.956 no
C915 . O916 . 1.418(5) yes
C915 . H9152 . 0.977 no
C915 . H9151 . 0.976 no
O916 . H9161 . 0.816 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 . 121.29(18) yes
C2 . C1 . C27 . 121.46(17) yes
C24 . C1 . C27 . 117.25(17) yes
C1 . C2 . C3 . 111.98(15) yes
C1 . C2 . H21 . 110.9 no
C3 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 108.0 no
C3 . C2 . H22 . 109.3 no
H21 . C2 . H22 . 107.6 no
C2 . C3 . C4 . 121.15(18) yes
C2 . C3 . C30 . 120.91(18) yes
C4 . C3 . C30 . 117.93(18) yes
C3 . C4 . C5 . 121.76(18) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 119.8(2) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 119.43(19) yes
C5 . C6 . C25 . 121.01(19) yes
C7 . C6 . C25 . 119.55(18) yes
C6 . C7 . C8 . 118.96(18) yes
C6 . C7 . C30 . 119.25(18) yes
C8 . C7 . C30 . 121.35(19) yes
C7 . C8 . C9 . 105.02(16) yes
C7 . C8 . H81 . 109.6 no
C9 . C8 . H81 . 113.9 no
C7 . C8 . H82 . 109.2 no
C9 . C8 . H82 . 110.9 no
H81 . C8 . H82 . 108.1 no
C8 . C9 . C10 . 118.6(2) yes
C8 . C9 . C29 . 121.62(19) yes
C10 . C9 . C29 . 119.42(19) yes
C9 . C10 . C11 . 118.8(2) yes
C9 . C10 . N26 . 123.1(2) yes
C11 . C10 . N26 . 118.1(2) yes
C10 . C11 . C12 . 120.2(2) yes
C10 . C11 . H111 . 118.3 no
C12 . C11 . H111 . 121.4 no
C11 . C12 . C13 . 122.1(2) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 118.0 no
C12 . C13 . C14 . 120.7(2) yes
C12 . C13 . C29 . 117.4(2) yes
C14 . C13 . C29 . 121.7(2) yes
C13 . C14 . C15 . 109.46(18) yes
C13 . C14 . H142 . 108.6 no
C15 . C14 . H142 . 110.1 no
C13 . C14 . H141 . 109.8 no
C15 . C14 . H141 . 110.2 no
H142 . C14 . H141 . 108.6 no
C14 . C15 . C16 . 120.5(2) yes
C14 . C15 . C28 . 121.29(19) yes
C16 . C15 . C28 . 118.16(19) yes
C15 . C16 . C17 . 121.2(2) yes
C15 . C16 . H161 . 118.7 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.6(2) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.9(2) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 120.19(18) yes
C18 . C19 . C28 . 118.16(19) yes
C20 . C19 . C28 . 121.61(18) yes
C19 . C20 . C21 . 111.77(16) yes
C19 . C20 . H201 . 109.5 no
C21 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.8 no
C21 . C20 . H202 . 108.9 no
H201 . C20 . H202 . 107.3 no
C20 . C21 . C22 . 122.80(17) yes
C20 . C21 . C27 . 119.88(16) yes
C22 . C21 . C27 . 117.28(17) yes
C21 . C22 . C23 . 120.82(18) yes
C21 . C22 . N53 . 120.08(18) yes
C23 . C22 . N53 . 118.94(17) yes
C22 . C23 . C24 . 120.28(18) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 120.7 no
C1 . C24 . C23 . 121.45(19) yes
C1 . C24 . H241 . 119.2 no
C23 . C24 . H241 . 119.4 no
C6 . C25 . N26 . 124.8(2) yes
C6 . C25 . C47 . 117.1(2) yes
N26 . C25 . C47 . 118.06(19) yes
C10 . N26 . C25 . 120.96(18) yes
C21 . C27 . C1 . 122.85(17) yes
C21 . C27 . O31 . 118.68(16) yes
C1 . C27 . O31 . 118.44(16) yes
C19 . C28 . C15 . 121.25(19) yes
C19 . C28 . O35 . 119.71(18) yes
C15 . C28 . O35 . 119.04(17) yes
C9 . C29 . C13 . 121.4(2) yes
C9 . C29 . O39 . 118.01(19) yes
C13 . C29 . O39 . 120.5(2) yes
C7 . C30 . C3 . 120.96(18) yes
C7 . C30 . O43 . 119.93(17) yes
C3 . C30 . O43 . 119.09(17) yes
C27 . O31 . C32 . 113.48(14) yes
O31 . C32 . C33 . 108.85(18) yes
O31 . C32 . H322 . 109.4 no
C33 . C32 . H322 . 110.4 no
O31 . C32 . H321 . 109.7 no
C33 . C32 . H321 . 109.9 no
H322 . C32 . H321 . 108.6 no
C32 . C33 . C34 . 112.7(2) yes
C32 . C33 . H331 . 107.1 no
C34 . C33 . H331 . 107.1 no
C32 . C33 . H332 . 110.5 no
C34 . C33 . H332 . 108.0 no
H331 . C33 . H332 . 111.4 no
C33 . C34 . H341 . 111.2 no
C33 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 106.0 no
H341 . C34 . H343 . 111.9 no
H342 . C34 . H343 . 108.9 no
C28 . O35 . C36 . 115.0(4) yes
C28 . O35 . C236 . 107.8(5) yes
O35 . C36 . C37 . 113.8(4) yes
O35 . C36 . H361 . 107.1 no
C37 . C36 . H361 . 105.9 no
O35 . C36 . H362 . 107.4 no
C37 . C36 . H362 . 110.7 no
H361 . C36 . H362 . 112.1 no
C36 . C37 . C38 . 106.7(5) yes
C36 . C37 . H372 . 113.3 no
C38 . C37 . H372 . 107.7 no
C36 . C37 . H371 . 110.2 no
C38 . C37 . H371 . 109.9 no
H372 . C37 . H371 . 109.0 no
C37 . C38 . H381 . 106.0 no
C37 . C38 . H383 . 107.3 no
H381 . C38 . H383 . 111.0 no
C37 . C38 . H382 . 107.2 no
H381 . C38 . H382 . 111.9 no
H383 . C38 . H382 . 113.0 no
O35 . C236 . C237 . 108.6(7) yes
O35 . C236 . H2361 . 111.0 no
C237 . C236 . H2361 . 111.3 no
O35 . C236 . H2362 . 109.1 no
C237 . C236 . H2362 . 107.5 no
H2361 . C236 . H2362 . 109.2 no
C236 . C237 . C238 . 104.1(7) yes
C236 . C237 . H2371 . 112.9 no
C238 . C237 . H2371 . 111.9 no
C236 . C237 . H2372 . 108.7 no
C238 . C237 . H2372 . 110.7 no
H2371 . C237 . H2372 . 108.4 no
C237 . C238 . H2382 . 106.9 no
C237 . C238 . H2381 . 107.0 no
H2382 . C238 . H2381 . 110.5 no
C237 . C238 . H2383 . 109.5 no
H2382 . C238 . H2383 . 111.7 no
H2381 . C238 . H2383 . 111.0 no
C29 . O39 . C40 . 125.6(4) yes
C29 . O39 . C240 . 103.7(2) yes
C29 . O39 . C440 . 108.1(2) yes
O39 . C40 . C41 . 108.5(4) yes
O39 . C40 . H402 . 109.0 no
C41 . C40 . H402 . 108.6 no
O39 . C40 . H401 . 109.7 no
C41 . C40 . H401 . 110.0 no
H402 . C40 . H401 . 110.9 no
C40 . C41 . C42 . 110.6(5) yes
C40 . C41 . H411 . 108.4 no
C42 . C41 . H411 . 108.7 no
C40 . C41 . H412 . 109.2 no
C42 . C41 . H412 . 111.1 no
H411 . C41 . H412 . 108.9 no
C41 . C42 . H421 . 109.2 no
C41 . C42 . H422 . 109.9 no
H421 . C42 . H422 . 108.4 no
C41 . C42 . H423 . 110.8 no
H421 . C42 . H423 . 110.2 no
H422 . C42 . H423 . 108.3 no
O39 . C240 . C241 . 108.3(7) yes
O39 . C240 . H2401 . 109.8 no
C241 . C240 . H2401 . 109.9 no
O39 . C240 . H2402 . 109.8 no
C241 . C240 . H2402 . 109.7 no
H2401 . C240 . H2402 . 109.3 no
C240 . C241 . C242 . 108.2(6) yes
C240 . C241 . H2412 . 110.0 no
C242 . C241 . H2412 . 110.6 no
C240 . C241 . H2411 . 108.6 no
C242 . C241 . H2411 . 109.6 no
H2412 . C241 . H2411 . 109.8 no
C241 . C242 . H2421 . 109.9 no
C241 . C242 . H2422 . 110.3 no
H2421 . C242 . H2422 . 108.9 no
C241 . C242 . H2423 . 109.6 no
H2421 . C242 . H2423 . 108.7 no
H2422 . C242 . H2423 . 109.5 no
O39 . C440 . C441 . 110.1(4) yes
O39 . C440 . H4401 . 109.3 no
C441 . C440 . H4401 . 110.5 no
O39 . C440 . H4402 . 109.3 no
C441 . C440 . H4402 . 108.7 no
H4401 . C440 . H4402 . 108.9 no
C440 . C441 . C442 . 110.1(6) yes
C440 . C441 . H4412 . 109.8 no
C442 . C441 . H4412 . 109.9 no
C440 . C441 . H4411 . 107.6 no
C442 . C441 . H4411 . 110.8 no
H4412 . C441 . H4411 . 108.5 no
C441 . C442 . H4421 . 108.7 no
C441 . C442 . H4423 . 109.6 no
H4421 . C442 . H4423 . 109.5 no
C441 . C442 . H4422 . 110.0 no
H4421 . C442 . H4422 . 109.9 no
H4423 . C442 . H4422 . 109.1 no
C30 . O43 . C44 . 113.49(16) yes
O43 . C44 . C45 . 115.6(2) yes
O43 . C44 . H441 . 104.7 no
C45 . C44 . H441 . 108.5 no
O43 . C44 . H442 . 111.2 no
C45 . C44 . H442 . 105.5 no
H441 . C44 . H442 . 111.4 no
C44 . C45 . C46 . 110.7(3) yes
C44 . C45 . H451 . 106.8 no
C46 . C45 . H451 . 114.4 no
C44 . C45 . H452 . 106.7 no
C46 . C45 . H452 . 108.7 no
H451 . C45 . H452 . 109.2 no
C45 . C46 . H462 . 108.2 no
C45 . C46 . H461 . 107.3 no
H462 . C46 . H461 . 111.6 no
C45 . C46 . H463 . 110.4 no
H462 . C46 . H463 . 108.5 no
H461 . C46 . H463 . 110.8 no
C25 . C47 . C48 . 121.9(2) yes
C25 . C47 . C52 . 120.1(2) yes
C48 . C47 . C52 . 118.1(2) yes
C47 . C48 . C49 . 121.3(3) yes
C47 . C48 . H481 . 118.6 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C50 . 119.6(3) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.2 no
C49 . C50 . C51 . 120.0(3) yes
C49 . C50 . H501 . 119.6 no
C51 . C50 . H501 . 120.4 no
C50 . C51 . C52 . 120.5(3) yes
C50 . C51 . H511 . 120.1 no
C52 . C51 . H511 . 119.4 no
C47 . C52 . C51 . 120.5(3) yes
C47 . C52 . H521 . 118.7 no
C51 . C52 . H521 . 120.8 no
C22 . N53 . C54 . 123.38(19) yes
C22 . N53 . H531 . 116.3 no
C54 . N53 . H531 . 119.7 no
N53 . C54 . O55 . 121.8(2) yes
N53 . C54 . C56 . 117.2(2) yes
O55 . C54 . C56 . 121.1(2) yes
C54 . C56 . C57 . 123.5(2) yes
C54 . C56 . C61 . 117.2(2) yes
C57 . C56 . C61 . 119.3(2) yes
C56 . C57 . C58 . 119.3(3) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.6 no
C57 . C58 . C59 . 121.1(3) yes
C57 . C58 . H581 . 119.0 no
C59 . C58 . H581 . 120.0 no
C58 . C59 . C60 . 120.0(3) yes
C58 . C59 . H591 . 120.8 no
C60 . C59 . H591 . 119.2 no
C59 . C60 . C61 . 120.4(3) yes
C59 . C60 . H601 . 120.3 no
C61 . C60 . H601 . 119.3 no
C56 . C61 . C60 . 119.9(3) yes
C56 . C61 . H611 . 119.4 no
C60 . C61 . H611 . 120.7 no
C102 . C101 . C124 . 120.4(2) yes
C102 . C101 . C127 . 121.2(2) yes
C124 . C101 . C127 . 118.37(19) yes
C101 . C102 . C103 . 111.54(18) yes
C101 . C102 . H1022 . 108.2 no
C103 . C102 . H1022 . 110.3 no
C101 . C102 . H1021 . 107.5 no
C103 . C102 . H1021 . 110.1 no
H1022 . C102 . H1021 . 109.1 no
C102 . C103 . C104 . 119.8(2) yes
C102 . C103 . C130 . 121.8(2) yes
C104 . C103 . C130 . 118.5(2) yes
C103 . C104 . C105 . 120.9(2) yes
C103 . C104 . H1041 . 118.7 no
C105 . C104 . H1041 . 120.4 no
C104 . C105 . C106 . 120.3(2) yes
C104 . C105 . H1051 . 121.0 no
C106 . C105 . H1051 . 118.6 no
C105 . C106 . C107 . 119.7(2) yes
C105 . C106 . C125 . 119.2(2) yes
C107 . C106 . C125 . 120.96(19) yes
C106 . C107 . C108 . 118.50(19) yes
C106 . C107 . C130 . 118.6(2) yes
C108 . C107 . C130 . 122.5(2) yes
C107 . C108 . C109 . 104.74(16) yes
C107 . C108 . H1081 . 111.0 no
C109 . C108 . H1081 . 109.4 no
C107 . C108 . H1082 . 111.0 no
C109 . C108 . H1082 . 110.4 no
H1081 . C108 . H1082 . 110.1 no
C108 . C109 . C110 . 119.1(2) yes
C108 . C109 . C129 . 122.1(2) yes
C110 . C109 . C129 . 118.42(19) yes
C109 . C110 . C111 . 120.0(2) yes
C109 . C110 . N126 . 123.4(2) yes
C111 . C110 . N126 . 116.6(2) yes
C110 . C111 . C112 . 119.9(2) yes
C110 . C111 . H1111 . 118.2 no
C112 . C111 . H1111 . 121.9 no
C111 . C112 . C113 . 122.1(2) yes
C111 . C112 . H1121 . 118.2 no
C113 . C112 . H1121 . 119.7 no
C112 . C113 . C114 . 120.7(2) yes
C112 . C113 . C129 . 117.0(2) yes
C114 . C113 . C129 . 122.1(2) yes
C113 . C114 . C115 . 109.86(18) yes
C113 . C114 . H1141 . 108.8 no
C115 . C114 . H1141 . 108.7 no
C113 . C114 . H1142 . 110.3 no
C115 . C114 . H1142 . 109.2 no
H1141 . C114 . H1142 . 109.9 no
C114 . C115 . C116 . 120.4(2) yes
C114 . C115 . C128 . 121.3(2) yes
C116 . C115 . C128 . 118.1(2) yes
C115 . C116 . C117 . 121.1(2) yes
C115 . C116 . H1161 . 118.8 no
C117 . C116 . H1161 . 120.1 no
C116 . C117 . C118 . 119.7(2) yes
C116 . C117 . H1171 . 118.8 no
C118 . C117 . H1171 . 121.4 no
C117 . C118 . C119 . 121.4(2) yes
C117 . C118 . H1181 . 119.6 no
C119 . C118 . H1181 . 119.0 no
C118 . C119 . C120 . 120.57(19) yes
C118 . C119 . C128 . 117.7(2) yes
C120 . C119 . C128 . 121.68(19) yes
C119 . C120 . C121 . 112.76(18) yes
C119 . C120 . H1201 . 110.7 no
C121 . C120 . H1201 . 108.5 no
C119 . C120 . H1202 . 109.4 no
C121 . C120 . H1202 . 106.9 no
H1201 . C120 . H1202 . 108.4 no
C120 . C121 . C122 . 123.40(18) yes
C120 . C121 . C127 . 120.02(18) yes
C122 . C121 . C127 . 116.57(19) yes
C121 . C122 . C123 . 121.45(19) yes
C121 . C122 . N153 . 121.20(19) yes
C123 . C122 . N153 . 117.17(18) yes
C122 . C123 . C124 . 120.7(2) yes
C122 . C123 . H1231 . 120.0 no
C124 . C123 . H1231 . 119.3 no
C101 . C124 . C123 . 120.3(2) yes
C101 . C124 . H1241 . 119.4 no
C123 . C124 . H1241 . 120.3 no
C106 . C125 . N126 . 124.6(2) yes
C106 . C125 . C147 . 118.14(19) yes
N126 . C125 . C147 . 117.2(2) yes
C110 . N126 . C125 . 121.6(2) yes
C121 . C127 . C101 . 122.57(19) yes
C121 . C127 . O131 . 118.20(19) yes
C101 . C127 . O131 . 119.13(18) yes
C119 . C128 . C115 . 121.1(2) yes
C119 . C128 . O135 . 119.4(2) yes
C115 . C128 . O135 . 119.43(18) yes
C113 . C129 . C109 . 122.0(2) yes
C113 . C129 . O139 . 119.0(2) yes
C109 . C129 . O139 . 118.94(19) yes
C107 . C130 . C103 . 121.2(2) yes
C107 . C130 . O143 . 119.12(19) yes
C103 . C130 . O143 . 119.6(2) yes
C127 . O131 . C132 . 114.50(18) yes
O131 . C132 . C133 . 109.0(2) yes
O131 . C132 . H1321 . 109.5 no
C133 . C132 . H1321 . 110.0 no
O131 . C132 . H1322 . 109.6 no
C133 . C132 . H1322 . 111.2 no
H1321 . C132 . H1322 . 107.5 no
C132 . C133 . C134 . 113.2(3) yes
C132 . C133 . H1332 . 107.2 no
C134 . C133 . H1332 . 108.7 no
C132 . C133 . H1331 . 107.7 no
C134 . C133 . H1331 . 111.6 no
H1332 . C133 . H1331 . 108.2 no
C133 . C134 . H1341 . 110.9 no
C133 . C134 . H1343 . 108.8 no
H1341 . C134 . H1343 . 108.2 no
C133 . C134 . H1342 . 107.8 no
H1341 . C134 . H1342 . 110.2 no
H1343 . C134 . H1342 . 110.9 no
C128 . O135 . C136 . 115.9(2) yes
C128 . O135 . C336 . 100.0(5) yes
C128 . O135 . C536 . 112.9(11) yes
O135 . C136 . C137 . 110.7(3) yes
O135 . C136 . H1361 . 111.5 no
C137 . C136 . H1361 . 109.4 no
O135 . C136 . H1362 . 110.0 no
C137 . C136 . H1362 . 109.4 no
H1361 . C136 . H1362 . 105.8 no
C136 . C137 . C138 . 109.8(3) yes
C136 . C137 . H1372 . 109.1 no
C138 . C137 . H1372 . 108.4 no
C136 . C137 . H1371 . 107.3 no
C138 . C137 . H1371 . 111.7 no
H1372 . C137 . H1371 . 110.4 no
C137 . C138 . H1381 . 105.5 no
C137 . C138 . H1383 . 111.3 no
H1381 . C138 . H1383 . 111.0 no
C137 . C138 . H1382 . 109.8 no
H1381 . C138 . H1382 . 109.1 no
H1383 . C138 . H1382 . 110.0 no
O135 . C336 . C337 . 107.9(7) yes
O135 . C336 . H3361 . 110.6 no
C337 . C336 . H3361 . 108.9 no
O135 . C336 . H3362 . 110.3 no
C337 . C336 . H3362 . 109.3 no
H3361 . C336 . H3362 . 109.8 no
C336 . C337 . C338 . 111.0(8) yes
C336 . C337 . H3371 . 108.5 no
C338 . C337 . H3371 . 107.8 no
C336 . C337 . H3372 . 108.6 no
C338 . C337 . H3372 . 110.6 no
H3371 . C337 . H3372 . 110.4 no
C337 . C338 . H3382 . 107.9 no
C337 . C338 . H3381 . 110.1 no
H3382 . C338 . H3381 . 109.6 no
C337 . C338 . H3383 . 109.7 no
H3382 . C338 . H3383 . 109.6 no
H3381 . C338 . H3383 . 109.9 no
O135 . C536 . C537 . 108.3(6) yes
O135 . C536 . H5362 . 109.8 no
C537 . C536 . H5362 . 108.9 no
O135 . C536 . H5361 . 110.7 no
C537 . C536 . H5361 . 110.5 no
H5362 . C536 . H5361 . 108.5 no
C536 . C537 . C538 . 108.2(6) yes
C536 . C537 . H5371 . 108.8 no
C538 . C537 . H5371 . 85.9 no
C536 . C537 . H5372 . 110.3 no
C538 . C537 . H5372 . 129.9 no
H5371 . C537 . H5372 . 110.0 no
C537 . C538 . H5381 . 108.4 no
C537 . C538 . H5382 . 130.2 no
H5381 . C538 . H5382 . 109.4 no
C537 . C538 . H5383 . 86.2 no
H5381 . C538 . H5383 . 109.9 no
H5382 . C538 . H5383 . 109.5 no
C129 . O139 . C140 . 111.8(3) yes
C129 . O139 . C340 . 119.6(8) yes
C129 . O139 . C540 . 104.3(9) yes
O139 . C140 . C141 . 109.3(5) yes
O139 . C140 . H1401 . 108.8 no
C141 . C140 . H1401 . 107.7 no
O139 . C140 . H1402 . 110.8 no
C141 . C140 . H1402 . 110.0 no
H1401 . C140 . H1402 . 110.1 no
C140 . C141 . C142 . 109.4(7) yes
C140 . C141 . H1412 . 108.8 no
C142 . C141 . H1412 . 109.1 no
C140 . C141 . H1411 . 108.4 no
C142 . C141 . H1411 . 110.0 no
H1412 . C141 . H1411 . 111.1 no
C141 . C142 . H1421 . 108.6 no
C141 . C142 . H1423 . 110.3 no
H1421 . C142 . H1423 . 109.2 no
C141 . C142 . H1422 . 108.8 no
H1421 . C142 . H1422 . 109.6 no
H1423 . C142 . H1422 . 110.4 no
O139 . C340 . C341 . 104.7(7) yes
O139 . C340 . H3401 . 109.9 no
C341 . C340 . H3401 . 109.5 no
O139 . C340 . H3402 . 111.4 no
C341 . C340 . H3402 . 110.8 no
H3401 . C340 . H3402 . 110.5 no
C340 . C341 . C342 . 107.3(8) yes
C340 . C341 . H3411 . 110.3 no
C342 . C341 . H3411 . 110.6 no
C340 . C341 . H3412 . 109.8 no
C342 . C341 . H3412 . 109.7 no
H3411 . C341 . H3412 . 109.2 no
C341 . C342 . H3422 . 107.8 no
C341 . C342 . H3421 . 107.3 no
H3422 . C342 . H3421 . 111.3 no
C341 . C342 . H3423 . 109.2 no
H3422 . C342 . H3423 . 110.3 no
H3421 . C342 . H3423 . 110.8 no
O139 . C540 . C541 . 108.0(9) yes
O139 . C540 . H5402 . 110.8 no
C541 . C540 . H5402 . 110.8 no
O139 . C540 . H5401 . 108.3 no
C541 . C540 . H5401 . 108.9 no
H5402 . C540 . H5401 . 110.0 no
C540 . C541 . C542 . 108.1(10) yes
C540 . C541 . H5411 . 108.5 no
C542 . C541 . H5411 . 109.3 no
C540 . C541 . H5412 . 110.1 no
C542 . C541 . H5412 . 111.5 no
H5411 . C541 . H5412 . 109.4 no
C541 . C542 . H5421 . 108.6 no
C541 . C542 . H5422 . 110.9 no
H5421 . C542 . H5422 . 109.9 no
C541 . C542 . H5423 . 108.6 no
H5421 . C542 . H5423 . 109.4 no
H5422 . C542 . H5423 . 109.3 no
C130 . O143 . C144 . 115.9(3) yes
C130 . O143 . C344 . 110.2(7) yes
C130 . O143 . C544 . 106.7(6) yes
O143 . C144 . C145 . 110.4(3) yes
O143 . C144 . H1441 . 108.7 no
C145 . C144 . H1441 . 109.1 no
O143 . C144 . H1442 . 111.7 no
C145 . C144 . H1442 . 110.0 no
H1441 . C144 . H1442 . 106.9 no
C144 . C145 . C146 . 108.8(4) yes
C144 . C145 . H1452 . 110.9 no
C146 . C145 . H1452 . 110.3 no
C144 . C145 . H1451 . 107.5 no
C146 . C145 . H1451 . 109.1 no
H1452 . C145 . H1451 . 110.1 no
C145 . C146 . H1463 . 111.0 no
C145 . C146 . H1461 . 109.6 no
H1463 . C146 . H1461 . 107.9 no
C145 . C146 . H1462 . 110.1 no
H1463 . C146 . H1462 . 109.5 no
H1461 . C146 . H1462 . 108.5 no
O143 . C344 . C345 . 108.6(7) yes
O143 . C344 . H3441 . 110.2 no
C345 . C344 . H3441 . 108.7 no
O143 . C344 . H3442 . 110.1 no
C345 . C344 . H3442 . 109.7 no
H3441 . C344 . H3442 . 109.6 no
C344 . C345 . C346 . 108.6(8) yes
C344 . C345 . H3452 . 110.4 no
C346 . C345 . H3452 . 112.8 no
C344 . C345 . H3451 . 109.3 no
C346 . C345 . H3451 . 106.9 no
H3452 . C345 . H3451 . 108.6 no
C345 . C346 . H3461 . 108.4 no
C345 . C346 . H3463 . 108.7 no
H3461 . C346 . H3463 . 109.1 no
C345 . C346 . H3462 . 111.9 no
H3461 . C346 . H3462 . 109.1 no
H3463 . C346 . H3462 . 109.6 no
O143 . C544 . C545 . 108.1(7) yes
O143 . C544 . H5441 . 110.6 no
C545 . C544 . H5441 . 110.3 no
O143 . C544 . H5442 . 109.7 no
C545 . C544 . H5442 . 109.3 no
H5441 . C544 . H5442 . 108.8 no
C544 . C545 . C546 . 109.1(9) yes
C544 . C545 . H5451 . 107.9 no
C546 . C545 . H5451 . 109.1 no
C544 . C545 . H5452 . 110.4 no
C546 . C545 . H5452 . 110.4 no
H5451 . C545 . H5452 . 109.8 no
C545 . C546 . H5462 . 108.2 no
C545 . C546 . H5461 . 109.1 no
H5462 . C546 . H5461 . 109.9 no
C545 . C546 . H5463 . 109.9 no
H5462 . C546 . H5463 . 110.0 no
H5461 . C546 . H5463 . 109.7 no
C125 . C147 . C148 . 121.9(2) yes
C125 . C147 . C152 . 120.6(2) yes
C148 . C147 . C152 . 117.4(2) yes
C147 . C148 . C149 . 121.3(3) yes
C147 . C148 . H1481 . 117.7 no
C149 . C148 . H1481 . 120.9 no
C148 . C149 . C150 . 120.3(3) yes
C148 . C149 . H1491 . 119.2 no
C150 . C149 . H1491 . 120.5 no
C149 . C150 . C151 . 119.8(3) yes
C149 . C150 . H1501 . 120.5 no
C151 . C150 . H1501 . 119.8 no
C150 . C151 . C152 . 120.6(3) yes
C150 . C151 . H1511 . 120.3 no
C152 . C151 . H1511 . 119.1 no
C147 . C152 . C151 . 120.6(3) yes
C147 . C152 . H1521 . 119.5 no
C151 . C152 . H1521 . 119.9 no
C122 . N153 . C154 . 125.19(19) yes
C122 . N153 . H1531 . 118.2 no
C154 . N153 . H1531 . 116.5 no
N153 . C154 . O155 . 122.3(2) yes
N153 . C154 . C156 . 116.0(2) yes
O155 . C154 . C156 . 121.6(2) yes
C154 . C156 . C157 . 123.2(2) yes
C154 . C156 . C161 . 118.2(2) yes
C157 . C156 . C161 . 118.5(2) yes
C156 . C157 . C158 . 120.8(2) yes
C156 . C157 . H1571 . 119.0 no
C158 . C157 . H1571 . 120.2 no
C157 . C158 . C159 . 120.6(3) yes
C157 . C158 . H1581 . 120.4 no
C159 . C158 . H1581 . 119.0 no
C158 . C159 . C160 . 119.5(3) yes
C158 . C159 . H1591 . 120.2 no
C160 . C159 . H1591 . 120.2 no
C159 . C160 . C161 . 121.4(3) yes
C159 . C160 . H1601 . 119.0 no
C161 . C160 . H1601 . 119.5 no
C160 . C161 . C156 . 119.1(3) yes
C160 . C161 . H1611 . 122.3 no
C156 . C161 . H1611 . 118.7 no
C902 . C901 . H9012 . 108.9 no
C902 . C901 . H9011 . 107.5 no
H9012 . C901 . H9011 . 109.6 no
C902 . C901 . H9013 . 109.5 no
H9012 . C901 . H9013 . 110.3 no
H9011 . C901 . H9013 . 111.0 no
C901 . C902 . O903 . 112.9(4) yes
C901 . C902 . H9022 . 105.7 no
O903 . C902 . H9022 . 111.4 no
C901 . C902 . H9021 . 109.7 no
O903 . C902 . H9021 . 108.7 no
H9022 . C902 . H9021 . 108.3 no
C902 . O903 . H9031 . 111.2 no
C912 . C911 . H9111 . 110.0 no
C912 . C911 . H9112 . 108.4 no
H9111 . C911 . H9112 . 109.5 no
C912 . C911 . H9113 . 110.9 no
H9111 . C911 . H9113 . 108.8 no
H9112 . C911 . H9113 . 109.2 no
C911 . C912 . O913 . 107.1(9) yes
C911 . C912 . H9121 . 111.4 no
O913 . C912 . H9121 . 111.9 no
C911 . C912 . H9122 . 107.7 no
O913 . C912 . H9122 . 109.0 no
H9121 . C912 . H9122 . 109.7 no
C912 . O913 . H9131 . 109.1 no
C905 . C904 . H9042 . 111.6 no
C905 . C904 . H9041 . 110.4 no
H9042 . C904 . H9041 . 107.6 no
C905 . C904 . H9043 . 110.8 no
H9042 . C904 . H9043 . 107.8 no
H9041 . C904 . H9043 . 108.5 no
C904 . C905 . O906 . 109.4(4) yes
C904 . C905 . H9052 . 105.6 no
O906 . C905 . H9052 . 111.3 no
C904 . C905 . H9051 . 110.7 no
O906 . C905 . H9051 . 109.1 no
H9052 . C905 . H9051 . 110.7 no
C905 . O906 . H9161 . 118.0 no
C915 . C914 . H9142 . 109.2 no
C915 . C914 . H9141 . 113.4 no
H9142 . C914 . H9141 . 109.1 no
C915 . C914 . H9143 . 106.5 no
H9142 . C914 . H9143 . 109.8 no
H9141 . C914 . H9143 . 108.8 no
C914 . C915 . O916 . 106.0(8) yes
C914 . C915 . H9152 . 105.9 no
O916 . C915 . H9152 . 104.9 no
C914 . C915 . H9151 . 112.0 no
O916 . C915 . H9151 . 117.6 no
H9152 . C915 . H9151 . 109.6 no
C915 . O916 . H9161 . 112.9 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
C33 . H331 . O35 . 148 0.977 2.464 3.334(8) yes
C33 . H332 . O43 . 137 0.971 2.543 3.322(3) yes
C242 . H402 . O39 . 155 1.008 1.972 2.918(8) yes
C57 . H571 . O906 . 165 0.971 2.502 3.449(8) yes
C57 . H571 . O916 . 164 0.971 2.294 3.238(8) yes
C120 . H1202 . O155 . 134 0.969 2.575 3.322(3) yes
C133 . H1332 . O143 . 139 0.985 2.449 3.257(8) yes
C133 . H1331 . O135 . 145 0.988 2.419 3.279(8) yes
C157 . H1571 . O55 1_655 158 0.934 2.448 3.331(3) yes
N53 . H531 . O906 . 158 0.915 2.088 2.957(8) yes
N53 . H531 . O916 . 161 0.915 1.905 2.786(8) yes
N153 . H1531 . O55 1_655 156 0.891 2.060 2.897(3) yes
O903 . H9031 . O155 . 163 0.837 2.112 2.923(8) yes
O916 . H9161 . O155 . 163 0.816 2.231 3.021(8) yes
O913 . H9131 . O155 . 134 0.820 1.860 2.499(8) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(2003, OCC) 
EQUIVALENCE PART(3001, OCC) 
EQUIVALENCE PART(3002, OCC) 
EQUIVALENCE PART(3003, OCC) 
EQUIVALENCE PART(4001, OCC) 
EQUIVALENCE PART(4002, OCC) 
EQUIVALENCE PART(4003, OCC) 
EQUIVALENCE PART(5001, OCC) 
EQUIVALENCE PART(5002, OCC) 
EQUIVALENCE PART(5003, OCC) 
EQUIVALENCE PART(6001, OCC) 
EQUIVALENCE PART(6002, OCC) 
EQUIVALENCE PART(7001, OCC) 
EQUIVALENCE PART(7002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 383,X'S) H   ( 382,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) 
RIDE C   ( 237,X'S) H   (2371,X'S) H   (2372,X'S) 
RIDE C   ( 238,X'S) H   (2382,X'S) H   (2381,X'S) H   (2383,X'S) 
RIDE C   (  40,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) 
CONTINUE C   ( 440,X'S) H   (4401,X'S) H   (4402,X'S) 
RIDE C   ( 241,X'S) H   (2412,X'S) H   (2411,X'S) 
RIDE C   ( 242,X'S) H   (2421,X'S) H   (2422,X'S) H   (2423,X'S) 
CONTINUE C   ( 442,X'S) H   (4421,X'S) H   (4423,X'S) H   (4422,X'S) 
RIDE C   ( 441,X'S) H   (4412,X'S) H   (4411,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE N   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   ( 102,X'S) H   (1022,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) H   (1142,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1332,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1343,X'S) H   (1342,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1372,X'S) H   (1371,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1383,X'S) H   (1382,X'S) 
CONTINUE C   ( 538,X'S) H   (5381,X'S) H   (5382,X'S) H   (5383,X'S) 
RIDE C   ( 336,X'S) H   (3361,X'S) H   (3362,X'S) 
RIDE C   ( 337,X'S) H   (3371,X'S) H   (3372,X'S) 
RIDE C   ( 338,X'S) H   (3382,X'S) H   (3381,X'S) H   (3383,X'S) 
RIDE C   ( 536,X'S) H   (5362,X'S) H   (5361,X'S) 
RIDE C   ( 537,X'S) H   (5371,X'S) H   (5372,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) 
RIDE C   ( 141,X'S) H   (1412,X'S) H   (1411,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1423,X'S) H   (1422,X'S) 
RIDE C   ( 340,X'S) H   (3401,X'S) H   (3402,X'S) 
RIDE C   ( 341,X'S) H   (3411,X'S) H   (3412,X'S) 
RIDE C   ( 342,X'S) H   (3422,X'S) H   (3421,X'S) H   (3423,X'S) 
RIDE C   ( 540,X'S) H   (5402,X'S) H   (5401,X'S) 
RIDE C   ( 541,X'S) H   (5411,X'S) H   (5412,X'S) 
RIDE C   ( 542,X'S) H   (5421,X'S) H   (5422,X'S) H   (5423,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1452,X'S) H   (1451,X'S) 
RIDE C   ( 146,X'S) H   (1463,X'S) H   (1461,X'S) H   (1462,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) 
RIDE C   ( 345,X'S) H   (3452,X'S) H   (3451,X'S) 
RIDE C   ( 346,X'S) H   (3461,X'S) H   (3463,X'S) H   (3462,X'S) 
RIDE C   ( 544,X'S) H   (5441,X'S) H   (5442,X'S) 
RIDE C   ( 545,X'S) H   (5451,X'S) H   (5452,X'S) 
RIDE C   ( 546,X'S) H   (5462,X'S) H   (5461,X'S) H   (5463,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) 
RIDE N   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 157,X'S) H   (1571,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) 
RIDE C   ( 901,X'S) H   (9012,X'S) H   (9011,X'S) H   (9013,X'S) 
RIDE C   ( 902,X'S) H   (9022,X'S) H   (9021,X'S) 
RIDE O   ( 903,X'S) H   (9031,X'S) 
RIDE C   ( 911,X'S) H   (9111,X'S) H   (9112,X'S) H   (9113,X'S) 
RIDE C   ( 912,X'S) H   (9121,X'S) H   (9122,X'S) 
RIDE O   ( 913,X'S) H   (9131,X'S) 
RIDE C   ( 904,X'S) H   (9042,X'S) H   (9041,X'S) H   (9043,X'S) 
CONTINUE C   ( 914,X'S) H   (9142,X'S) H   (9141,X'S) H   (9143,X'S) 
RIDE C   ( 905,X'S) H   (9052,X'S) H   (9051,X'S) 
RIDE C   ( 915,X'S) H   (9152,X'S) H   (9151,X'S) 
RIDE O   ( 916,X'S) H   (9161,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(35) TO C(36) 
DISTANCE 1.525000 , 0.005000 = C(36) TO C(37) 
DISTANCE 1.539000 , 0.005000 = C(37) TO C(38) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = C(36) TO C(37) TO C(38) 
DISTANCE 1.441000 , 0.005000 = O(35) TO C(236) 
DISTANCE 1.525000 , 0.005000 = C(236) TO C(237) 
DISTANCE 1.539000 , 0.005000 = C(237) TO C(238) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(236) TO C(237) 
ANGLE 109.000000 , 1.000000 = C(236) TO C(237) TO C(238) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(37) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(38) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(237) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(238) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(40) 
DISTANCE 1.525000 , 0.005000 = C(40) TO C(41) 
DISTANCE 1.539000 , 0.005000 = C(41) TO C(42) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(40) TO C(41) 
ANGLE 109.000000 , 1.000000 = C(40) TO C(41) TO C(42) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(240) 
DISTANCE 1.525000 , 0.005000 = C(240) TO C(241) 
DISTANCE 1.539000 , 0.005000 = C(241) TO C(242) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(240) TO C(241) 
ANGLE 109.000000 , 1.000000 = C(240) TO C(241) TO C(242) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(440) 
DISTANCE 1.525000 , 0.005000 = C(440) TO C(441) 
DISTANCE 1.539000 , 0.005000 = C(441) TO C(442) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(440) TO C(441) 
ANGLE 109.000000 , 1.000000 = C(440) TO C(441) TO C(442) 
DELU 0.01 PART(2001) PART(2002) PART(2003) 
SIMU 0.04 PART(2001) PART(2002) PART(2003) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) PART(2003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(136) 
DISTANCE 1.525000 , 0.005000 = C(136) TO C(137) 
DISTANCE 1.539000 , 0.005000 = C(137) TO C(138) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(136) TO C(137) 
ANGLE 109.000000 , 1.000000 = C(136) TO C(137) TO C(138) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(336) 
DISTANCE 1.525000 , 0.005000 = C(336) TO C(337) 
DISTANCE 1.539000 , 0.005000 = C(337) TO C(338) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(336) TO C(337) 
ANGLE 109.000000 , 1.000000 = C(336) TO C(337) TO C(338) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(536) 
DISTANCE 1.525000 , 0.005000 = C(536) TO C(537) 
DISTANCE 1.539000 , 0.005000 = C(537) TO C(538) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(536) TO C(537) 
ANGLE 109.000000 , 1.000000 = C(536) TO C(537) TO C(538) 
DELU 0.01 PART(3001) PART(3002) PART(3003) 
SIMU 0.04 PART(3001) PART(3002) PART(3003) 
SUM 0.0001 PART(3001, OCC) PART(3002, OCC) PART(3003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(140) 
DISTANCE 1.525000 , 0.005000 = C(140) TO C(141) 
DISTANCE 1.539000 , 0.005000 = C(141) TO C(142) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(140) TO C(141) 
ANGLE 109.000000 , 1.000000 = C(140) TO C(141) TO C(142) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(340) 
DISTANCE 1.525000 , 0.005000 = C(340) TO C(341) 
DISTANCE 1.539000 , 0.005000 = C(341) TO C(342) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(340) TO C(341) 
ANGLE 109.000000 , 1.000000 = C(340) TO C(341) TO C(342) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(540) 
DISTANCE 1.525000 , 0.005000 = C(540) TO C(541) 
DISTANCE 1.539000 , 0.005000 = C(541) TO C(542) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(540) TO C(541) 
ANGLE 109.000000 , 1.000000 = C(540) TO C(541) TO C(542) 
DELU 0.01 PART(4001) PART(4002) PART(4003) 
SIMU 0.04 PART(4001) PART(4002) PART(4003) 
SUM 0.0001 PART(4001, OCC) PART(4002, OCC) PART(4003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(144) 
DISTANCE 1.525000 , 0.005000 = C(144) TO C(145) 
DISTANCE 1.539000 , 0.005000 = C(145) TO C(146) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = C(144) TO C(145) TO C(146) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(344) 
DISTANCE 1.525000 , 0.005000 = C(344) TO C(345) 
DISTANCE 1.539000 , 0.005000 = C(345) TO C(346) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(344) TO C(345) 
ANGLE 109.000000 , 1.000000 = C(344) TO C(345) TO C(346) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(544) 
DISTANCE 1.525000 , 0.005000 = C(544) TO C(545) 
DISTANCE 1.539000 , 0.005000 = C(545) TO C(546) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(544) TO C(545) 
ANGLE 109.000000 , 1.000000 = C(544) TO C(545) TO C(546) 
DELU 0.01 PART(5001) PART(5002) PART(5003) 
SIMU 0.04 PART(5001) PART(5002) PART(5003) 
SUM 0.0001 PART(5001, OCC) PART(5002, OCC) PART(5003, OCC) 
U(IJ)'S  0.0, 0.010000 = O(131) TO C(134) 
U(IJ)'S  0.0, 0.001000 = C(240) TO C(440) 
U(IJ)'S  0.0, 0.001000 = C(242) TO C(442) 
U(IJ)'S  0.0, 0.001000 = C(140) TO C(340) 
U(IJ)'S  0.0, 0.001000 = C(140) TO C(540) 
U(IJ)'S  0.0, 0.010000 = C(904) TO C(914) 
DISTANCE 1.492000 , 0.005000 = C(901) TO C(902) 
DISTANCE 1.422000 , 0.005000 = C(902) TO O(903) 
ANGLE 107.000000 , 1.000000 = C(901) TO C(902) TO O(903) 
DISTANCE 1.492000 , 0.005000 = C(911) TO C(912) 
DISTANCE 1.422000 , 0.005000 = C(912) TO O(913) 
ANGLE 107.000000 , 1.000000 = C(911) TO C(912) TO O(913) 
DELU 0.01 PART(6001) PART(6002) 
SIMU 0.04 PART(6001) PART(6002) 
SUM 0.0001 PART(6001, OCC) PART(6002, OCC) 
DISTANCE 1.492000 , 0.005000 = C(904) TO C(905) 
DISTANCE 1.422000 , 0.005000 = C(905) TO O(906) 
ANGLE 107.000000 , 1.000000 = C(904) TO C(905) TO O(906) 
DISTANCE 1.492000 , 0.005000 = C(914) TO C(915) 
DISTANCE 1.422000 , 0.005000 = C(915) TO O(916) 
ANGLE 107.000000 , 1.000000 = C(914) TO C(915) TO O(916) 
DELU 0.01 PART(7001) PART(7002) 
SIMU 0.04 PART(7001) PART(7002) 
SUM 0.0001 PART(7001, OCC) PART(7002, OCC) 
END                                                                             
;
