#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:30:44 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130656.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130656
loop_
_publ_author_name
'Debnath, Snehasish'
'Chatterjee, Pabitra B.'
_publ_section_title
;
 Enantiopure chiroptical probes for circular dichroism and absorbance
 based detection of nerve gas simulants.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9006
_journal_page_last               9009
_journal_paper_doi               10.1039/d2cc03392e
_journal_volume                  58
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C63 H89 N3 O10'
_chemical_formula_sum            'C63 H89 N3 O10'
_chemical_formula_weight         1048.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-07-06 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.390(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9618(8)
_cell_length_b                   21.0542(14)
_cell_length_c                   14.0676(9)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1.94
_cell_volume                     3023.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33637
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.996
_diffrn_reflns_theta_max         19.996
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.3566
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     701
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+0.5651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5161
_reflns_number_total             5654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03392e5.cif
_cod_data_source_block           SND245ligand1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130656
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.536(3) 0.557(2) 0.215(2) 0.100(12) Uani 0.28(4) 1 d G U P A 1
H10A H 0.570655 0.536657 0.270181 0.150 Uiso 0.28(4) 1 d G U P A 1
H10B H 0.482936 0.530648 0.174554 0.150 Uiso 0.28(4) 1 d G U P A 1
O10A O 0.582(3) 0.5639(14) 0.2261(10) 0.097(6) Uani 0.52(4) 1 d G U P B 2
H10C H 0.553773 0.527919 0.199830 0.145 Uiso 0.52(4) 1 d G U P B 2
H10D H 0.639606 0.573842 0.201224 0.145 Uiso 0.52(4) 1 d G U P B 2
O10B O 0.529(4) 0.5809(18) 0.1482(14) 0.120(12) Uani 0.194(14) 1 d G U P C 3
H10E H 0.525658 0.621269 0.147825 0.180 Uiso 0.194(14) 1 d G U P C 3
H10F H 0.574703 0.571859 0.112816 0.180 Uiso 0.194(14) 1 d G U P C 3
C1 C 0.211258 0.435738 0.479591 0.057 Uani 0.12 1 d D U P D 1
C2 C 0.100889 0.432828 0.508620 0.053 Uani 0.12 1 d D U P D 1
C3 C 0.100374 0.464032 0.598543 0.057 Uani 0.12 1 d D U P D 1
C4 C 0.209694 0.497800 0.654960 0.056 Uani 0.12 1 d D U P D 1
H4 H 0.211202 0.518153 0.714052 0.068 Uiso 0.12 1 calc R U P D 1
C5 C 0.318854 0.502659 0.626673 0.063 Uani 0.12 1 d D U P D 1
C6 C 0.323072 0.474133 0.536364 0.072 Uani 0.12 1 d D U P D 1
H6 H 0.393428 0.479860 0.515235 0.086 Uiso 0.12 1 calc R U P D 1
C7 C -0.023328 0.460040 0.626216 0.079 Uani 0.12 1 d D U P D 1
H7A H -0.087927 0.434126 0.576939 0.119 Uiso 0.12 1 calc R U P D 1
H7B H -0.000979 0.441591 0.692830 0.119 Uiso 0.12 1 calc R U P D 1
H7C H -0.058016 0.501921 0.626090 0.119 Uiso 0.12 1 calc R U P D 1
C8 C 0.440677 0.541166 0.692391 0.107 Uani 0.12 1 d D U P D 1
H8A H 0.505873 0.539411 0.661802 0.160 Uiso 0.12 1 calc R U P D 1
H8B H 0.416037 0.584562 0.696303 0.160 Uiso 0.12 1 calc R U P D 1
H8C H 0.475694 0.523413 0.759836 0.160 Uiso 0.12 1 calc R U P D 1
C9 C 0.221577 0.399850 0.390414 0.068 Uani 0.12 1 d D U P D 1
H9A H 0.244484 0.355968 0.409766 0.082 Uiso 0.12 1 calc R U P D 1
H9B H 0.290343 0.418254 0.371144 0.082 Uiso 0.12 1 calc R U P D 1
O1 O -0.013800 0.399809 0.451474 0.069 Uani 0.12 1 d D U P D 1
H1 H -0.068048 0.424853 0.414995 0.103 Uiso 0.12 1 calc R U P D 1
C1A C 0.1907(5) 0.4303(11) 0.4823(3) 0.0656(18) Uani 0.88 1 d DG U P D 2
C2A C 0.0816(4) 0.4217(11) 0.5090(3) 0.071(2) Uani 0.88 1 d DG U P D 2
C3A C 0.0758(5) 0.4509(11) 0.5959(4) 0.085(2) Uani 0.88 1 d DG U P D 2
C4A C 0.1792(7) 0.4886(11) 0.6562(3) 0.106(3) Uani 0.88 1 d DG U P D 2
H4A H 0.175399 0.508067 0.714351 0.127 Uiso 0.88 1 calc R U P D 2
C5A C 0.2884(6) 0.4971(11) 0.6295(3) 0.099(3) Uani 0.88 1 d DG U P D 2
C6A C 0.2941(5) 0.4680(12) 0.5426(4) 0.086(2) Uani 0.88 1 d DG U P D 2
H6A H 0.367148 0.473702 0.524729 0.103 Uiso 0.88 1 calc R U P D 2
C7A C -0.0452(10) 0.4408(13) 0.6219(6) 0.133(4) Uani 0.88 1 d D U P D 2
H7A1 H -0.116144 0.465611 0.576670 0.200 Uiso 0.88 1 calc R U P D 2
H7A2 H -0.027420 0.453737 0.691097 0.200 Uiso 0.88 1 calc R U P D 2
H7A3 H -0.068750 0.396661 0.614371 0.200 Uiso 0.88 1 calc R U P D 2
C8A C 0.4026(13) 0.5385(12) 0.6972(8) 0.166(5) Uani 0.88 1 d D U P D 2
H8A1 H 0.469926 0.539717 0.668747 0.249 Uiso 0.88 1 calc R U P D 2
H8A2 H 0.371629 0.580811 0.700388 0.249 Uiso 0.88 1 calc R U P D 2
H8A3 H 0.437416 0.520823 0.764687 0.249 Uiso 0.88 1 calc R U P D 2
C9A C 0.2022(6) 0.3927(12) 0.3943(4) 0.0625(17) Uani 0.88 1 d D U P D 2
H9A1 H 0.281932 0.405057 0.384308 0.075 Uiso 0.88 1 calc R U P D 2
H9A2 H 0.209005 0.347882 0.411510 0.075 Uiso 0.88 1 calc R U P D 2
O1A O -0.0180(5) 0.3845(11) 0.4526(4) 0.0902(17) Uani 0.88 1 d D U P D 2
H1A H -0.014367 0.379454 0.395868 0.135 Uiso 0.88 1 calc R U P D 2
C10 C 0.0823(6) 0.4678(11) 0.2595(4) 0.0641(16) Uani 1 1 d . U . . .
H10 H 0.096125 0.496208 0.317692 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1881(7) 0.4847(11) 0.2146(6) 0.089(2) Uani 1 1 d . U . . .
H11A H 0.273227 0.482911 0.267631 0.133 Uiso 1 1 calc R U . . .
H11B H 0.172525 0.526820 0.186462 0.133 Uiso 1 1 calc R U . . .
H11C H 0.183940 0.454942 0.161822 0.133 Uiso 1 1 calc R U . . .
C12 C -0.0520(7) 0.4833(11) 0.1809(5) 0.0756(18) Uani 1 1 d . U . . .
H12A H -0.057964 0.528704 0.168207 0.091 Uiso 1 1 calc R U . . .
H12B H -0.062344 0.462064 0.117279 0.091 Uiso 1 1 calc R U . . .
C13 C 0.0920(6) 0.3533(10) 0.2235(4) 0.0574(15) Uani 1 1 d . U . . .
H13A H 0.180827 0.348848 0.225242 0.069 Uiso 1 1 calc R U . . .
H13B H 0.037456 0.367232 0.155522 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0445(5) 0.2902(10) 0.2440(4) 0.0492(13) Uani 1 1 d . U . . .
C15 C -0.0858(5) 0.2816(11) 0.2336(4) 0.0534(14) Uani 1 1 d . U . . .
C16 C -0.1336(6) 0.2223(11) 0.2428(4) 0.0604(16) Uani 1 1 d . U . . .
C17 C -0.0490(6) 0.1714(11) 0.2662(4) 0.0618(15) Uani 1 1 d . U . . .
H17 H -0.081077 0.131455 0.273266 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0815(6) 0.1774(10) 0.2797(4) 0.0559(15) Uani 1 1 d . U . . .
C19 C 0.1259(6) 0.2375(11) 0.2687(4) 0.0563(15) Uani 1 1 d . U . . .
H19 H 0.213861 0.242726 0.278133 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2757(6) 0.2146(11) 0.2307(6) 0.099(2) Uani 1 1 d . U . . .
H20A H -0.292579 0.238898 0.282398 0.148 Uiso 1 1 calc R U . . .
H20B H -0.293810 0.170630 0.237569 0.148 Uiso 1 1 calc R U . . .
H20C H -0.330932 0.229579 0.164495 0.148 Uiso 1 1 calc R U . . .
C21 C 0.1727(7) 0.1207(11) 0.3069(5) 0.085(2) Uani 1 1 d . U . . .
H21A H 0.231479 0.124139 0.376664 0.127 Uiso 1 1 calc R U . . .
H21B H 0.222209 0.119486 0.263012 0.127 Uiso 1 1 calc R U . . .
H21C H 0.122242 0.082367 0.298412 0.127 Uiso 1 1 calc R U . . .
C22 C 0.4230(5) 0.3335(10) 0.1768(4) 0.0464(13) Uani 1 1 d . U . . .
C23 C 0.4843(5) 0.3863(11) 0.2346(4) 0.0547(14) Uani 1 1 d . U . . .
C24 C 0.5459(6) 0.3839(11) 0.3388(5) 0.0678(17) Uani 1 1 d . U . . .
C25 C 0.5477(6) 0.3262(11) 0.3857(5) 0.0704(17) Uani 1 1 d . U . . .
H25 H 0.588469 0.323978 0.456284 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4920(6) 0.2714(11) 0.3333(5) 0.0640(16) Uani 1 1 d . U . . .
C27 C 0.4304(5) 0.2767(11) 0.2283(4) 0.0529(14) Uani 1 1 d . U . . .
H27 H 0.392447 0.240625 0.190928 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6098(9) 0.4430(11) 0.3980(5) 0.113(3) Uani 1 1 d . U . . .
H28A H 0.689061 0.452002 0.386338 0.169 Uiso 1 1 calc R U . . .
H28B H 0.629837 0.436096 0.469534 0.169 Uiso 1 1 calc R U . . .
H28C H 0.550814 0.478333 0.375415 0.169 Uiso 1 1 calc R U . . .
C29 C 0.5000(7) 0.2100(11) 0.3871(5) 0.092(2) Uani 1 1 d . U . . .
H29A H 0.589508 0.201581 0.429316 0.138 Uiso 1 1 calc R U . . .
H29B H 0.467978 0.176540 0.337867 0.138 Uiso 1 1 calc R U . . .
H29C H 0.447735 0.212172 0.428855 0.138 Uiso 1 1 calc R U . . .
C30 C 0.3477(5) 0.3392(10) 0.0648(4) 0.0514(14) Uani 1 1 d . U . . .
H30A H 0.333417 0.297152 0.034666 0.062 Uiso 1 1 calc R U . . .
H30B H 0.262601 0.357688 0.054167 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5361(5) 0.3475(11) 0.0103(4) 0.0567(15) Uani 1 1 d . U . . .
H31 H 0.586497 0.334305 0.080542 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5146(7) 0.2887(11) -0.0551(5) 0.085(2) Uani 1 1 d . U . . .
H32A H 0.461270 0.259136 -0.035546 0.128 Uiso 1 1 calc R U . . .
H32B H 0.597615 0.269450 -0.045727 0.128 Uiso 1 1 calc R U . . .
H32C H 0.471328 0.300031 -0.125527 0.128 Uiso 1 1 calc R U . . .
C33 C 0.6213(6) 0.3945(11) -0.0196(5) 0.0668(16) Uani 1 1 d . U . . .
H33A H 0.708710 0.376908 -0.000591 0.080 Uiso 1 1 calc R U . . .
H33B H 0.586128 0.399436 -0.093192 0.080 Uiso 1 1 calc R U . . .
C34 C 0.3251(5) 0.4005(11) -0.0877(4) 0.0560(14) Uani 1 1 d . U . . .
H34A H 0.273178 0.364761 -0.124227 0.067 Uiso 1 1 calc R U . . .
H34B H 0.374825 0.416456 -0.127238 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2348(5) 0.4522(11) -0.0771(4) 0.0524(14) Uani 1 1 d . U . . .
C36 C 0.2805(6) 0.5120(11) -0.0433(4) 0.0610(15) Uani 1 1 d . U . . .
C37 C 0.1966(7) 0.5595(11) -0.0322(5) 0.0718(18) Uani 1 1 d . U . . .
C38 C 0.0660(7) 0.5438(11) -0.0576(5) 0.0733(18) Uani 1 1 d . U . . .
H38 H 0.009340 0.574878 -0.051068 0.088 Uiso 1 1 calc R U . . .
C39 C 0.0158(6) 0.4854(11) -0.0916(4) 0.0609(15) Uani 1 1 d . U . . .
C40 C 0.1025(6) 0.4396(11) -0.1002(4) 0.0558(14) Uani 1 1 d . U . . .
H40 H 0.070947 0.399098 -0.122135 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2509(8) 0.6239(11) 0.0062(7) 0.109(3) Uani 1 1 d . U . . .
H41A H 0.181921 0.650624 0.010234 0.163 Uiso 1 1 calc R U . . .
H41B H 0.287475 0.642467 -0.039795 0.163 Uiso 1 1 calc R U . . .
H41C H 0.317900 0.619886 0.072722 0.163 Uiso 1 1 calc R U . . .
C42 C -0.1282(6) 0.4704(11) -0.1206(5) 0.0822(19) Uani 1 1 d . U . . .
H42A H -0.165138 0.497901 -0.083734 0.123 Uiso 1 1 calc R U . . .
H42B H -0.138090 0.426978 -0.103728 0.123 Uiso 1 1 calc R U . . .
H42C H -0.172621 0.476738 -0.192565 0.123 Uiso 1 1 calc R U . . .
C43 C 0.8816(6) 0.7346(10) 0.1971(4) 0.0533(14) Uani 1 1 d . U . . .
C44 C 0.7965(6) 0.6890(11) 0.1347(4) 0.0553(14) Uani 1 1 d . U . . .
C45 C 0.8002(6) 0.6727(10) 0.0397(4) 0.0611(15) Uani 1 1 d . U . . .
C46 C 0.8956(7) 0.7019(11) 0.0107(4) 0.0633(15) Uani 1 1 d . U . . .
H46 H 0.900298 0.691318 -0.052011 0.076 Uiso 1 1 calc R U . . .
C47 C 0.9833(6) 0.7461(10) 0.0712(4) 0.0596(16) Uani 1 1 d . U . . .
C48 C 0.9750(6) 0.7611(10) 0.1644(4) 0.0571(15) Uani 1 1 d . U . . .
H48 H 1.034384 0.789957 0.206683 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7064(7) 0.6247(11) -0.0256(5) 0.086(2) Uani 1 1 d . U . . .
H49A H 0.717089 0.621638 -0.090172 0.130 Uiso 1 1 calc R U . . .
H49B H 0.618362 0.637503 -0.036232 0.130 Uiso 1 1 calc R U . . .
H49C H 0.723607 0.584100 0.007805 0.130 Uiso 1 1 calc R U . . .
C50 C 1.0855(6) 0.7774(11) 0.0383(5) 0.082(2) Uani 1 1 d . U . . .
H50A H 1.073770 0.822634 0.036545 0.124 Uiso 1 1 calc R U . . .
H50B H 1.076357 0.762546 -0.028503 0.124 Uiso 1 1 calc R U . . .
H50C H 1.171289 0.766944 0.085832 0.124 Uiso 1 1 calc R U . . .
C51 C 0.8662(6) 0.7547(10) 0.2941(4) 0.0594(15) Uani 1 1 d . U . . .
H51A H 0.940447 0.780833 0.333177 0.071 Uiso 1 1 calc R U . . .
H51B H 0.787767 0.780488 0.277673 0.071 Uiso 1 1 calc R U . . .
C52 C 0.9789(6) 0.6628(11) 0.3959(4) 0.0722(17) Uani 1 1 d . U . . .
H52 H 1.005334 0.655775 0.337307 0.087 Uiso 1 1 calc R U . . .
C53 C 1.0949(7) 0.6958(11) 0.4772(5) 0.106(2) Uani 1 1 d . U . . .
H53A H 1.119802 0.732478 0.447903 0.160 Uiso 1 1 calc R U . . .
H53B H 1.167492 0.666966 0.501555 0.160 Uiso 1 1 calc R U . . .
H53C H 1.070013 0.708773 0.533025 0.160 Uiso 1 1 calc R U . . .
C54 C 0.9581(8) 0.5979(11) 0.4322(6) 0.094(2) Uani 1 1 d . U . . .
H54A H 1.040257 0.574799 0.453847 0.113 Uiso 1 1 calc R U . . .
H54B H 0.932915 0.602607 0.491209 0.113 Uiso 1 1 calc R U . . .
C55 C 0.8089(6) 0.7229(11) 0.4381(4) 0.0620(16) Uani 1 1 d . U . . .
H55A H 0.852494 0.762374 0.466724 0.074 Uiso 1 1 calc R U . . .
H55B H 0.830969 0.691716 0.492519 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6639(6) 0.7332(11) 0.3962(4) 0.0533(14) Uani 1 1 d . U . . .
C57 C 0.5789(7) 0.6817(11) 0.3764(4) 0.0659(16) Uani 1 1 d . U . . .
C58 C 0.4448(7) 0.6896(11) 0.3400(5) 0.084(2) Uani 1 1 d . U . . .
C59 C 0.3946(7) 0.7506(11) 0.3213(5) 0.088(2) Uani 1 1 d . U . . .
H59 H 0.304229 0.756372 0.295794 0.106 Uiso 1 1 calc R U . . .
C60 C 0.4764(7) 0.8037(11) 0.3398(5) 0.0753(18) Uani 1 1 d . U . . .
C61 C 0.6099(6) 0.7934(11) 0.3777(4) 0.0629(15) Uani 1 1 d . U . . .
H61 H 0.665715 0.828303 0.391280 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3537(8) 0.6335(11) 0.3245(8) 0.141(4) Uani 1 1 d . U . . .
H62A H 0.380228 0.600409 0.289148 0.211 Uiso 1 1 calc R U . . .
H62B H 0.265802 0.646345 0.284900 0.211 Uiso 1 1 calc R U . . .
H62C H 0.357359 0.617961 0.389668 0.211 Uiso 1 1 calc R U . . .
C63 C 0.4173(8) 0.8690(11) 0.3187(6) 0.109(3) Uani 1 1 d . U . . .
H63A H 0.334974 0.867118 0.262488 0.163 Uiso 1 1 calc R U . . .
H63B H 0.475646 0.897008 0.302031 0.163 Uiso 1 1 calc R U . . .
H63C H 0.403654 0.884521 0.378220 0.163 Uiso 1 1 calc R U . . .
N1 N 0.0898(4) 0.4024(10) 0.2984(3) 0.0519(11) Uani 1 1 d D U . . .
N2 N 0.4158(4) 0.3790(10) 0.0123(3) 0.0473(11) Uani 1 1 d . U . . .
N3 N 0.8568(4) 0.7004(10) 0.3572(3) 0.0544(12) Uani 1 1 d . U . . .
O2 O -0.1554(4) 0.4644(10) 0.2133(4) 0.0831(13) Uani 1 1 d . U . . .
H2 H -0.150916 0.484612 0.264266 0.125 Uiso 1 1 calc R U . . .
O3 O -0.1743(4) 0.3311(10) 0.2073(3) 0.0754(12) Uani 1 1 d . U . . .
H3 H -0.135768 0.364581 0.228368 0.113 Uiso 1 1 calc R U . . .
O4 O 0.4834(4) 0.4430(10) 0.1860(3) 0.0741(12) Uani 1 1 d . U . . .
H4O H 0.458000 0.437078 0.124238 0.111 Uiso 1 1 calc R U . . .
O5 O 0.4102(4) 0.5280(10) -0.0206(4) 0.0801(13) Uani 1 1 d . U . . .
H5 H 0.433208 0.553446 0.026884 0.120 Uiso 1 1 calc R U . . .
O6 O 0.6305(4) 0.4552(10) 0.0257(3) 0.0763(12) Uani 1 1 d . U . . .
H6O H 0.682570 0.453739 0.084848 0.114 Uiso 1 1 calc R U . . .
O7 O 0.7050(4) 0.6605(10) 0.1652(3) 0.0757(12) Uani 1 1 d . U . . .
H7 H 0.726801 0.663949 0.227297 0.113 Uiso 1 1 calc R U . . .
O8 O 0.8614(6) 0.5620(10) 0.3572(6) 0.124(2) Uani 1 1 d D U . . .
H8 H 0.798039 0.584711 0.327587 0.186 Uiso 1 1 calc DR U . . .
O9 O 0.6322(5) 0.6218(10) 0.3985(4) 0.0928(14) Uani 1 1 d . U . . .
H9 H 0.596243 0.598133 0.350074 0.139 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H10A O10 H10B 104.5 . . ?
H10C O10A H10D 104.5 . . ?
H10E O10B H10F 104.5 . . ?
C2 C1 C6 120.6 . . ?
C2 C1 C9 123.5 . . ?
C6 C1 C9 115.9 . . ?
O1 C2 C1 122.6 . . ?
O1 C2 C3 116.3 . . ?
C1 C2 C3 121.1 . . ?
C4 C3 C2 117.8 . . ?
C4 C3 C7 123.0 . . ?
C2 C3 C7 119.1 . . ?
C3 C4 C5 122.2 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 122.3 . . ?
C4 C5 C8 120.7 . . ?
C6 C5 C8 116.9 . . ?
C5 C6 C1 115.7 . . ?
C5 C6 H6 122.1 . . ?
C1 C6 H6 122.1 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 N1 110.4(5) . . ?
C1 C9 H9A 109.6 . . ?
N1 C9 H9A 109.6 . . ?
C1 C9 H9B 109.6 . . ?
N1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C2 O1 H1 109.5 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C9A 119.3(4) . . ?
C6A C1A C9A 120.3(4) . . ?
O1A C2A C1A 120.7(4) . . ?
O1A C2A C3A 119.3(4) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C7A 121.6(5) . . ?
C2A C3A C7A 118.4(5) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 119.5(7) . . ?
C6A C5A C8A 120.5(7) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C3A C7A H7A1 109.5 . . ?
C3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1 C9A C1A 112.7(5) . . ?
N1 C9A H9A1 109.1 . . ?
C1A C9A H9A1 109.1 . . ?
N1 C9A H9A2 109.1 . . ?
C1A C9A H9A2 109.1 . . ?
H9A1 C9A H9A2 107.8 . . ?
C2A O1A H1A 109.5 . . ?
N1 C10 C12 112.3(5) . . ?
N1 C10 C11 114.7(5) . . ?
C12 C10 C11 108.9(5) . . ?
N1 C10 H10 106.8 . . ?
C12 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C10 112.3(5) . . ?
O2 C12 H12A 109.1 . . ?
C10 C12 H12A 109.1 . . ?
O2 C12 H12B 109.1 . . ?
C10 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 112.7(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 117.6(5) . . ?
C19 C14 C13 121.5(5) . . ?
C15 C14 C13 120.8(5) . . ?
C16 C15 O3 117.1(5) . . ?
C16 C15 C14 121.2(5) . . ?
O3 C15 C14 121.5(5) . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 C20 121.4(6) . . ?
C15 C16 C20 119.8(6) . . ?
C16 C17 C18 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C21 121.3(6) . . ?
C19 C18 C21 121.5(5) . . ?
C18 C19 C14 122.6(5) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.3(5) . . ?
C27 C22 C30 121.7(5) . . ?
C23 C22 C30 120.9(5) . . ?
O4 C23 C24 118.4(6) . . ?
O4 C23 C22 119.2(5) . . ?
C24 C23 C22 122.4(6) . . ?
C23 C24 C25 117.3(6) . . ?
C23 C24 C28 120.2(6) . . ?
C25 C24 C28 122.5(6) . . ?
C24 C25 C26 123.6(5) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 116.7(6) . . ?
C25 C26 C29 121.5(6) . . ?
C27 C26 C29 121.9(7) . . ?
C22 C27 C26 122.6(6) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C22 112.7(4) . . ?
N2 C30 H30A 109.1 . . ?
C22 C30 H30A 109.1 . . ?
N2 C30 H30B 109.1 . . ?
C22 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N2 C31 C32 115.8(5) . . ?
N2 C31 C33 110.7(5) . . ?
C32 C31 C33 109.9(5) . . ?
N2 C31 H31 106.6 . . ?
C32 C31 H31 106.6 . . ?
C33 C31 H31 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 C31 114.4(5) . . ?
O6 C33 H33A 108.7 . . ?
C31 C33 H33A 108.7 . . ?
O6 C33 H33B 108.7 . . ?
C31 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N2 C34 C35 111.5(4) . . ?
N2 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N2 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C40 118.2(5) . . ?
C36 C35 C34 121.6(5) . . ?
C40 C35 C34 120.2(5) . . ?
C35 C36 O5 121.2(6) . . ?
C35 C36 C37 121.4(6) . . ?
O5 C36 C37 117.4(6) . . ?
C38 C37 C36 117.3(6) . . ?
C38 C37 C41 123.1(7) . . ?
C36 C37 C41 119.6(7) . . ?
C39 C38 C37 123.7(6) . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C40 117.1(6) . . ?
C38 C39 C42 122.1(6) . . ?
C40 C39 C42 120.8(6) . . ?
C39 C40 C35 122.4(6) . . ?
C39 C40 H40 118.8 . . ?
C35 C40 H40 118.8 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.2(5) . . ?
C48 C43 C51 122.2(5) . . ?
C44 C43 C51 119.6(5) . . ?
O7 C44 C45 118.3(5) . . ?
O7 C44 C43 120.1(5) . . ?
C45 C44 C43 121.6(5) . . ?
C46 C45 C44 117.2(5) . . ?
C46 C45 C49 122.6(6) . . ?
C44 C45 C49 120.1(6) . . ?
C47 C46 C45 122.9(5) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C46 117.7(5) . . ?
C48 C47 C50 120.3(6) . . ?
C46 C47 C50 122.1(6) . . ?
C43 C48 C47 122.4(6) . . ?
C43 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C43 112.7(4) . . ?
N3 C51 H51A 109.1 . . ?
C43 C51 H51A 109.1 . . ?
N3 C51 H51B 109.1 . . ?
C43 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
N3 C52 C54 112.5(6) . . ?
N3 C52 C53 115.2(6) . . ?
C54 C52 C53 110.3(6) . . ?
N3 C52 H52 106.1 . . ?
C54 C52 H52 106.1 . . ?
C53 C52 H52 106.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 C52 113.4(6) . . ?
O8 C54 H54A 108.9 . . ?
C52 C54 H54A 108.9 . . ?
O8 C54 H54B 108.9 . . ?
C52 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
N3 C55 C56 111.4(4) . . ?
N3 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
N3 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C61 C56 C57 117.9(6) . . ?
C61 C56 C55 121.8(6) . . ?
C57 C56 C55 120.3(6) . . ?
O9 C57 C58 120.2(6) . . ?
O9 C57 C56 118.0(6) . . ?
C58 C57 C56 121.7(7) . . ?
C57 C58 C59 118.7(7) . . ?
C57 C58 C62 121.1(8) . . ?
C59 C58 C62 120.2(7) . . ?
C58 C59 C60 121.6(6) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 C59 117.7(7) . . ?
C61 C60 C63 122.7(7) . . ?
C59 C60 C63 119.6(7) . . ?
C60 C61 C56 122.5(6) . . ?
C60 C61 H61 118.8 . . ?
C56 C61 H61 118.8 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C10 N1 C9A 112.7(5) . . ?
C10 N1 C13 113.7(4) . . ?
C9A N1 C13 109.2(5) . . ?
C10 N1 C9 104.6(8) . . ?
C13 N1 C9 108.5(7) . . ?
C34 N2 C31 114.6(4) . . ?
C34 N2 C30 111.3(4) . . ?
C31 N2 C30 111.6(4) . . ?
C51 N3 C52 112.6(4) . . ?
C51 N3 C55 109.5(4) . . ?
C52 N3 C55 114.3(4) . . ?
C12 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C23 O4 H4O 109.5 . . ?
C36 O5 H5 109.5 . . ?
C33 O6 H6O 109.5 . . ?
C44 O7 H7 109.5 . . ?
C54 O8 H8 109.5 . . ?
C57 O9 H9 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?
O10A H10C 0.8501 . ?
O10A H10D 0.8501 . ?
O10B H10E 0.8500 . ?
O10B H10F 0.8500 . ?
C1 C2 1.4123 . ?
C1 C6 1.4421 . ?
C1 C9 1.5037 . ?
C2 O1 1.4046 . ?
C2 C3 1.4273 . ?
C3 C4 1.3703 . ?
C3 C7 1.5435 . ?
C4 C5 1.3957 . ?
C4 H4 0.9300 . ?
C5 C6 1.4212 . ?
C5 C8 1.5475 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.550(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O1 H1 0.8200 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C9A 1.513(7) . ?
C2A O1A 1.343(6) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A C7A 1.514(10) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.537(10) . ?
C6A H6A 0.9300 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A N1 1.473(7) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
O1A H1A 0.8200 . ?
C10 N1 1.472(7) . ?
C10 C12 1.520(8) . ?
C10 C11 1.551(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.423(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N1 1.482(7) . ?
C13 C14 1.493(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.387(8) . ?
C14 C15 1.393(7) . ?
C15 C16 1.378(8) . ?
C15 O3 1.379(7) . ?
C16 C17 1.376(8) . ?
C16 C20 1.513(8) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(8) . ?
C18 C21 1.514(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.386(8) . ?
C22 C23 1.397(8) . ?
C22 C30 1.493(7) . ?
C23 O4 1.374(7) . ?
C23 C24 1.373(8) . ?
C24 C25 1.378(9) . ?
C24 C28 1.519(10) . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(8) . ?
C26 C29 1.484(9) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N2 1.487(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N2 1.485(7) . ?
C31 C32 1.510(8) . ?
C31 C33 1.521(8) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O6 1.414(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N2 1.466(7) . ?
C34 C35 1.515(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.374(8) . ?
C35 C40 1.391(7) . ?
C36 O5 1.381(7) . ?
C36 C37 1.405(9) . ?
C37 C38 1.383(9) . ?
C37 C41 1.500(9) . ?
C38 C39 1.361(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(8) . ?
C39 C42 1.512(8) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.382(7) . ?
C43 C44 1.401(8) . ?
C43 C51 1.497(7) . ?
C44 O7 1.366(7) . ?
C44 C45 1.395(8) . ?
C45 C46 1.396(8) . ?
C45 C49 1.494(8) . ?
C46 C47 1.384(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(8) . ?
C47 C50 1.511(8) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 N3 1.474(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N3 1.478(7) . ?
C52 C54 1.504(10) . ?
C52 C53 1.532(10) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O8 1.412(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N3 1.493(7) . ?
C55 C56 1.496(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.384(8) . ?
C56 C57 1.390(8) . ?
C57 O9 1.376(8) . ?
C57 C58 1.379(9) . ?
C58 C59 1.384(11) . ?
C58 C62 1.511(11) . ?
C59 C60 1.397(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.380(9) . ?
C60 C63 1.502(10) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?
O4 H4O 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6O 0.8200 . ?
O7 H7 0.8200 . ?
O8 H8 0.8200 . ?
O9 H9 0.8200 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 175.3 . . . . ?
C9 C1 C2 O1 -5.1 . . . . ?
C6 C1 C2 C3 -4.4 . . . . ?
C9 C1 C2 C3 175.2 . . . . ?
O1 C2 C3 C4 -178.7 . . . . ?
C1 C2 C3 C4 1.0 . . . . ?
O1 C2 C3 C7 -0.4 . . . . ?
C1 C2 C3 C7 179.3 . . . . ?
C2 C3 C4 C5 0.5 . . . . ?
C7 C3 C4 C5 -177.7 . . . . ?
C3 C4 C5 C6 1.4 . . . . ?
C3 C4 C5 C8 -179.9 . . . . ?
C4 C5 C6 C1 -4.5 . . . . ?
C8 C5 C6 C1 176.8 . . . . ?
C2 C1 C6 C5 5.9 . . . . ?
C9 C1 C6 C5 -173.7 . . . . ?
C2 C1 C9 N1 41.5(7) . . . . ?
C6 C1 C9 N1 -138.9(7) . . . . ?
C6A C1A C2A O1A -178.7(5) . . . . ?
C9A C1A C2A O1A -5.4(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C9A C1A C2A C3A 173.4(4) . . . . ?
O1A C2A C3A C4A 178.7(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
O1A C2A C3A C7A -1.7(6) . . . . ?
C1A C2A C3A C7A 179.5(6) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C7A C3A C4A C5A -179.5(6) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A -179.5(6) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C8A C5A C6A C1A 179.5(6) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C9A C1A C6A C5A -173.3(5) . . . . ?
C2A C1A C9A N1 57.0(6) . . . . ?
C6A C1A C9A N1 -129.7(4) . . . . ?
N1 C10 C12 O2 47.1(7) . . . . ?
C11 C10 C12 O2 175.3(5) . . . . ?
N1 C13 C14 C19 -116.8(5) . . . . ?
N1 C13 C14 C15 66.7(6) . . . . ?
C19 C14 C15 C16 -3.0(8) . . . . ?
C13 C14 C15 C16 173.7(5) . . . . ?
C19 C14 C15 O3 -178.7(5) . . . . ?
C13 C14 C15 O3 -2.0(8) . . . . ?
O3 C15 C16 C17 178.2(5) . . . . ?
C14 C15 C16 C17 2.4(8) . . . . ?
O3 C15 C16 C20 -3.9(8) . . . . ?
C14 C15 C16 C20 -179.8(6) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C20 C16 C17 C18 -178.6(5) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C16 C17 C18 C21 179.1(5) . . . . ?
C17 C18 C19 C14 -0.7(8) . . . . ?
C21 C18 C19 C14 -179.8(5) . . . . ?
C15 C14 C19 C18 2.1(8) . . . . ?
C13 C14 C19 C18 -174.5(5) . . . . ?
C27 C22 C23 O4 177.7(4) . . . . ?
C30 C22 C23 O4 -5.0(7) . . . . ?
C27 C22 C23 C24 -2.4(7) . . . . ?
C30 C22 C23 C24 174.9(5) . . . . ?
O4 C23 C24 C25 -178.8(5) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
O4 C23 C24 C28 0.6(8) . . . . ?
C22 C23 C24 C28 -179.4(6) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C28 C24 C25 C26 -178.9(6) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C24 C25 C26 C29 178.2(6) . . . . ?
C23 C22 C27 C26 1.9(7) . . . . ?
C30 C22 C27 C26 -175.4(5) . . . . ?
C25 C26 C27 C22 -0.3(8) . . . . ?
C29 C26 C27 C22 -179.4(5) . . . . ?
C27 C22 C30 N2 -139.8(5) . . . . ?
C23 C22 C30 N2 43.0(6) . . . . ?
N2 C31 C33 O6 41.4(6) . . . . ?
C32 C31 C33 O6 170.6(5) . . . . ?
N2 C34 C35 C36 69.7(6) . . . . ?
N2 C34 C35 C40 -109.3(5) . . . . ?
C40 C35 C36 O5 -178.9(5) . . . . ?
C34 C35 C36 O5 2.1(8) . . . . ?
C40 C35 C36 C37 -0.1(8) . . . . ?
C34 C35 C36 C37 -179.1(5) . . . . ?
C35 C36 C37 C38 -0.5(9) . . . . ?
O5 C36 C37 C38 178.3(5) . . . . ?
C35 C36 C37 C41 179.2(6) . . . . ?
O5 C36 C37 C41 -1.9(9) . . . . ?
C36 C37 C38 C39 0.4(9) . . . . ?
C41 C37 C38 C39 -179.4(6) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C37 C38 C39 C42 -178.8(6) . . . . ?
C38 C39 C40 C35 -1.1(8) . . . . ?
C42 C39 C40 C35 178.1(5) . . . . ?
C36 C35 C40 C39 1.0(8) . . . . ?
C34 C35 C40 C39 179.9(5) . . . . ?
C48 C43 C44 O7 178.3(5) . . . . ?
C51 C43 C44 O7 -3.8(8) . . . . ?
C48 C43 C44 C45 -3.3(8) . . . . ?
C51 C43 C44 C45 174.6(5) . . . . ?
O7 C44 C45 C46 -179.3(5) . . . . ?
C43 C44 C45 C46 2.2(8) . . . . ?
O7 C44 C45 C49 -0.5(8) . . . . ?
C43 C44 C45 C49 -179.0(5) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C49 C45 C46 C47 -179.5(5) . . . . ?
C45 C46 C47 C48 0.3(8) . . . . ?
C45 C46 C47 C50 -179.8(5) . . . . ?
C44 C43 C48 C47 2.8(8) . . . . ?
C51 C43 C48 C47 -175.0(5) . . . . ?
C46 C47 C48 C43 -1.3(8) . . . . ?
C50 C47 C48 C43 178.7(5) . . . . ?
C48 C43 C51 N3 -132.7(5) . . . . ?
C44 C43 C51 N3 49.5(7) . . . . ?
N3 C52 C54 O8 56.1(8) . . . . ?
C53 C52 C54 O8 -173.9(6) . . . . ?
N3 C55 C56 C61 -104.6(6) . . . . ?
N3 C55 C56 C57 76.5(6) . . . . ?
C61 C56 C57 O9 -177.5(5) . . . . ?
C55 C56 C57 O9 1.4(8) . . . . ?
C61 C56 C57 C58 -0.4(8) . . . . ?
C55 C56 C57 C58 178.5(5) . . . . ?
O9 C57 C58 C59 178.2(6) . . . . ?
C56 C57 C58 C59 1.1(9) . . . . ?
O9 C57 C58 C62 0.6(9) . . . . ?
C56 C57 C58 C62 -176.5(6) . . . . ?
C57 C58 C59 C60 -0.9(10) . . . . ?
C62 C58 C59 C60 176.7(7) . . . . ?
C58 C59 C60 C61 -0.1(10) . . . . ?
C58 C59 C60 C63 -179.7(6) . . . . ?
C59 C60 C61 C56 0.9(9) . . . . ?
C63 C60 C61 C56 -179.5(6) . . . . ?
C57 C56 C61 C60 -0.6(8) . . . . ?
C55 C56 C61 C60 -179.6(5) . . . . ?
C12 C10 N1 C9A -162.7(5) . . . . ?
C11 C10 N1 C9A 72.3(6) . . . . ?
C12 C10 N1 C13 72.4(6) . . . . ?
C11 C10 N1 C13 -52.6(6) . . . . ?
C12 C10 N1 C9 -169.4(5) . . . . ?
C11 C10 N1 C9 65.5(6) . . . . ?
C1A C9A N1 C10 66.2(6) . . . . ?
C1A C9A N1 C13 -166.5(5) . . . . ?
C14 C13 N1 C10 -156.1(5) . . . . ?
C14 C13 N1 C9A 77.1(6) . . . . ?
C14 C13 N1 C9 88.0(7) . . . . ?
C1 C9 N1 C10 73.4(4) . . . . ?
C1 C9 N1 C13 -164.9(3) . . . . ?
C35 C34 N2 C31 -158.4(4) . . . . ?
C35 C34 N2 C30 73.8(6) . . . . ?
C32 C31 N2 C34 -59.7(7) . . . . ?
C33 C31 N2 C34 66.2(6) . . . . ?
C32 C31 N2 C30 67.9(6) . . . . ?
C33 C31 N2 C30 -166.1(4) . . . . ?
C22 C30 N2 C34 -161.9(4) . . . . ?
C22 C30 N2 C31 68.6(6) . . . . ?
C43 C51 N3 C52 65.5(6) . . . . ?
C43 C51 N3 C55 -166.1(5) . . . . ?
C54 C52 N3 C51 -162.7(5) . . . . ?
C53 C52 N3 C51 69.8(6) . . . . ?
C54 C52 N3 C55 71.5(7) . . . . ?
C53 C52 N3 C55 -56.0(7) . . . . ?
C56 C55 N3 C51 78.6(6) . . . . ?
C56 C55 N3 C52 -153.9(5) . . . . ?
