#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:55:24 +0100 (jue 07 de ene de 2021) $
#$Revision: 260696 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/72/7127248.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_7127248
loop_
_publ_author_name
'Tlustý, Martin'
'Spálovská, Dita'
'Kohout, Michal'
'Eigner, Václav'
'Lhoták, Pavel'
_publ_section_title
;
 Ketone transformation as a pathway to inherently chiral rigidified
 calix[4]arenes.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12773
_journal_page_last               12776
_journal_paper_doi               10.1039/d0cc05352j
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C41 H47 N1 O5'
_chemical_formula_sum            'C41 H47 N O5'
_chemical_formula_weight         633.83
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4753(3)
_cell_length_b                   19.0877(5)
_cell_length_c                   39.5036(11)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    200
_cell_measurement_theta_max      47.67
_cell_measurement_theta_min      2.23
_cell_volume                     7144.7(4)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41962
_diffrn_reflns_theta_full        68.403
_diffrn_reflns_theta_max         68.403
_diffrn_reflns_theta_min         2.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720.029
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 4824 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.27(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.0005095
_refine_ls_shift/su_mean         0.0000456
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 8.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1564
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1564
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              -47
_reflns_number_gt                11723
_reflns_number_total             12633
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      479.15
_oxford_refine_ls_r_factor_ref   0.0658
_oxford_refine_ls_scale          0.053937(9)
_oxford_reflns_number_all        12632
_cod_data_source_file            d0cc05352j2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127245--7127248.cif.
;
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C41 H47 N1 O5'
_cod_database_code               7127248
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0658
_oxford_refine_ls_wr_factor_all  0.1564
_oxford_hooft_y                  0.27(8)
_oxford_bijvoet_difference       0.27(7)
_oxford_refined_flack_x          0.2(2)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.8174(4) 0.65089(18) 0.46269(9) 0.0487 1.0000 Uani . . . . . .
C2 C 0.7833(5) 0.68794(16) 0.49586(9) 0.0505 1.0000 Uani . . . . . .
C3 C 0.8567(4) 0.65376(15) 0.52576(9) 0.0422 1.0000 Uani . . . . . .
C4 C 1.0022(4) 0.65593(17) 0.52849(9) 0.0480 1.0000 Uani . . . . . .
C5 C 1.0723(4) 0.62569(17) 0.55556(9) 0.0470 1.0000 Uani . . . . . .
C6 C 0.9966(4) 0.58653(16) 0.57930(8) 0.0397 1.0000 Uani . . . . . .
C7 C 0.8499(3) 0.58056(15) 0.57620(8) 0.0344 1.0000 Uani . . . . . .
C8 C 0.7686(4) 0.53012(16) 0.59817(8) 0.0377 1.0000 Uani . . . . . .
C9 C 0.8279(3) 0.45826(16) 0.59136(8) 0.0337 1.0000 Uani . . . . . .
C10 C 0.9608(4) 0.44200(17) 0.60370(8) 0.0382 1.0000 Uani D . . . . .
C11 C 1.0187(4) 0.37645(18) 0.59889(9) 0.0470 1.0000 Uani . . . . . .
C12 C 0.9527(4) 0.33056(17) 0.57742(10) 0.0524 1.0000 Uani . . . . . .
C13 C 0.8282(4) 0.34800(16) 0.56056(9) 0.0430 1.0000 Uani . . . . . .
C14 C 0.7853(4) 0.31102(16) 0.52810(10) 0.0471 1.0000 Uani . . . . . .
C15 C 0.8625(4) 0.34849(15) 0.49902(9) 0.0413 1.0000 Uani . . . . . .
C16 C 1.0081(4) 0.35551(19) 0.49981(11) 0.0511 1.0000 Uani . . . . . .
C17 C 1.0782(4) 0.3957(2) 0.47639(12) 0.0580 1.0000 Uani . . . . . .
C18 C 1.0049(4) 0.4310(2) 0.45173(11) 0.0530 1.0000 Uani . . . . . .
C19 C 0.8577(4) 0.42578(17) 0.44972(9) 0.0416 1.0000 Uani . . . . . .
C20 C 0.7775(4) 0.46863(19) 0.42400(9) 0.0476 1.0000 Uani . . . . . .
C21 C 0.8106(4) 0.54500(19) 0.42789(9) 0.0473 1.0000 Uani . . . . . .
C22 C 0.8939(5) 0.5795(2) 0.40421(10) 0.0671 1.0000 Uani . . . . . .
C23 C 0.9357(6) 0.6471(2) 0.40867(11) 0.0781 1.0000 Uani . . . . . .
C24 C 0.9005(6) 0.6830(2) 0.43818(10) 0.0667 1.0000 Uani . . . . . .
C25 C 0.7699(4) 0.58318(16) 0.45686(8) 0.0410 1.0000 Uani . . . . . .
C26 C 0.7888(3) 0.38239(16) 0.47344(9) 0.0388 1.0000 Uani . . . . . .
C27 C 0.7621(3) 0.41082(16) 0.56947(8) 0.0362 1.0000 Uani . . . . . .
C28 C 0.7809(4) 0.61779(16) 0.55062(8) 0.0419 1.0000 Uani . . . . . .
C29 C 1.0769(4) 0.55719(17) 0.60844(8) 0.0404 1.0000 Uani D . . . . .
N30 N 1.0414(3) 0.49352(15) 0.62123(7) 0.0448 1.0000 Uani D . . . . .
O31 O 1.1766(3) 0.59021(13) 0.62073(7) 0.0544 1.0000 Uani . . . . . .
O32 O 0.6902(2) 0.55159(12) 0.48151(6) 0.0443 1.0000 Uani D . . . . .
C33 C 0.5397(3) 0.53858(18) 0.47402(12) 0.0610 1.0000 Uani D . . . . .
C34 C 0.4539(4) 0.6040(2) 0.47312(12) 0.0676 1.0000 Uani D . . . . .
C35 C 0.3002(5) 0.5864(3) 0.46486(17) 0.0923 1.0000 Uani D . . . . .
O36 O 0.6442(2) 0.37386(11) 0.47083(6) 0.0426 1.0000 Uani . . . . . .
C37 C 0.6082(4) 0.30898(18) 0.45319(10) 0.0480 1.0000 Uani . . . . . .
C38 C 0.4522(4) 0.30403(19) 0.44982(9) 0.0478 1.0000 Uani . . . . . .
C39 C 0.3895(5) 0.3583(2) 0.42600(11) 0.0617 1.0000 Uani . . . . . .
O40 O 0.6344(2) 0.42798(11) 0.55526(6) 0.0406 1.0000 Uani D U . . . .
C41 C 0.5173(4) 0.3877(3) 0.57004(15) 0.0561 0.788(7) Uani D U P 1 1 .
C42 C 0.3848(4) 0.4038(2) 0.55056(16) 0.0592 0.788(7) Uani D U P 1 1 .
C43 C 0.3337(6) 0.4791(2) 0.55600(17) 0.0687 0.788(7) Uani D U P 1 1 .
C241 C 0.5227(12) 0.4162(10) 0.5807(3) 0.0556 0.212(7) Uani D U P 1 2 .
C242 C 0.3878(12) 0.4499(9) 0.5684(5) 0.0596 0.212(7) Uani D U P 1 2 .
C243 C 0.329(2) 0.4101(13) 0.5376(5) 0.0731 0.212(7) Uani D U P 1 2 .
O44 O 0.6360(3) 0.61857(12) 0.55010(7) 0.0503 1.0000 Uani D U . . . .
C45 C 0.6025(6) 0.6740(3) 0.57543(19) 0.0457 0.524(8) Uani D U P 2 1 .
C46 C 0.4444(6) 0.6730(3) 0.57890(19) 0.0543 0.524(8) Uani D U P 2 1 .
C47 C 0.3957(10) 0.7247(4) 0.6062(2) 0.0511 0.524(8) Uani D U P 2 1 .
C245 C 0.5496(10) 0.6764(4) 0.56292(16) 0.0504 0.476(8) Uani D U P 2 2 .
C246 C 0.5354(10) 0.6690(3) 0.60069(15) 0.0524 0.476(8) Uani D U P 2 2 .
C247 C 0.4591(14) 0.7347(5) 0.6137(3) 0.0670 0.476(8) Uani D U P 2 2 .
C101 C 1.4019(5) 0.66395(18) 0.31399(9) 0.0543 1.0000 Uani . . . . . .
C102 C 1.3667(5) 0.69684(17) 0.27990(9) 0.0525 1.0000 Uani . . . . . .
C103 C 1.4330(4) 0.65602(17) 0.25131(8) 0.0433 1.0000 Uani . . . . . .
C104 C 1.5790(4) 0.65465(17) 0.24849(9) 0.0459 1.0000 Uani . . . . . .
C105 C 1.6444(4) 0.61819(18) 0.22290(9) 0.0432 1.0000 Uani . . . . . .
C106 C 1.5650(3) 0.57727(16) 0.20067(8) 0.0370 1.0000 Uani . . . . . .
C107 C 1.4183(3) 0.57503(15) 0.20382(8) 0.0350 1.0000 Uani . . . . . .
C108 C 1.3334(4) 0.52437(17) 0.18296(9) 0.0425 1.0000 Uani . . . . . .
C109 C 1.3832(4) 0.45201(17) 0.19266(8) 0.0392 1.0000 Uani . . . . . .
C110 C 1.5162(4) 0.42987(18) 0.18221(9) 0.0419 1.0000 Uani D . . . . .
C111 C 1.5667(4) 0.36358(19) 0.19086(10) 0.0517 1.0000 Uani . . . . . .
C112 C 1.4918(5) 0.32430(18) 0.21362(12) 0.0577 1.0000 Uani . . . . . .
C113 C 1.3669(4) 0.34830(17) 0.22845(10) 0.0499 1.0000 Uani . . . . . .
C114 C 1.3104(5) 0.31676(19) 0.26094(11) 0.0611 1.0000 Uani . . . . . .
C115 C 1.3868(4) 0.35159(18) 0.29018(11) 0.0537 1.0000 Uani . . . . . .
C116 C 1.5327(5) 0.3470(2) 0.29264(13) 0.0699 1.0000 Uani . . . . . .
C117 C 1.6060(5) 0.3846(3) 0.31657(14) 0.0812 1.0000 Uani . . . . . .
C118 C 1.5377(5) 0.4309(3) 0.33757(12) 0.0667 1.0000 Uani . . . . . .
C119 C 1.3925(5) 0.4370(2) 0.33646(10) 0.0539 1.0000 Uani . . . . . .
C120 C 1.3205(5) 0.4913(2) 0.35894(10) 0.0656 1.0000 Uani . . . . . .
C121 C 1.3784(6) 0.5638(2) 0.3521(1) 0.0641 1.0000 Uani . . . . . .
C122 C 1.4782(7) 0.5956(3) 0.37292(11) 0.0832 1.0000 Uani . . . . . .
C123 C 1.5408(8) 0.6586(3) 0.36524(12) 0.0920 1.0000 Uani . . . . . .
C124 C 1.5015(6) 0.6930(2) 0.33578(11) 0.0776 1.0000 Uani . . . . . .
C125 C 1.3394(4) 0.59997(19) 0.32263(9) 0.0489 1.0000 Uani . . . . . .
C126 C 1.3189(4) 0.3949(2) 0.31356(10) 0.0532 1.0000 Uani . . . . . .
C127 C 1.3099(4) 0.40967(18) 0.21540(9) 0.0442 1.0000 Uani . . . . . .
C128 C 1.3536(4) 0.61813(17) 0.22806(8) 0.0390 1.0000 Uani . . . . . .
C129 C 1.6423(4) 0.54046(18) 0.17310(8) 0.0404 1.0000 Uani D . . . . .
N130 N 1.6035(3) 0.47636(16) 0.16289(7) 0.0458 1.0000 Uani D . . . . .
O131 O 1.7442(3) 0.57150(13) 0.15976(7) 0.0579 1.0000 Uani . . . . . .
O132 O 1.2428(3) 0.56930(14) 0.30121(7) 0.0540 1.0000 Uani D . . . . .
C133 C 1.1029(4) 0.5943(3) 0.31119(14) 0.0895 1.0000 Uani D . . . . .
C134 C 0.9991(5) 0.5529(3) 0.29132(15) 0.0932 1.0000 Uani D . . . . .
C135 C 0.8485(5) 0.5720(4) 0.30289(16) 0.1057 1.0000 Uani D . . . . .
O136 O 1.1735(3) 0.39727(17) 0.31355(8) 0.0676 1.0000 Uani D U . . . .
C137 C 1.1264(5) 0.3451(4) 0.33889(18) 0.0814 0.783(10) Uani D U P 3 1 .
C138 C 0.9687(6) 0.3486(5) 0.3397(2) 0.0905 0.783(10) Uani D U P 3 1 .
C139 C 0.9122(8) 0.3002(4) 0.36734(18) 0.0781 0.783(10) Uani D U P 3 1 .
C337 C 1.073(2) 0.3398(9) 0.3200(4) 0.0761 0.218(10) Uani D U P 3 2 .
C338 C 1.019(3) 0.3491(10) 0.3556(5) 0.0770 0.218(10) Uani D U P 3 2 .
C339 C 0.970(3) 0.2762(11) 0.3671(6) 0.0766 0.218(10) Uani D U P 3 2 .
O140 O 1.1772(2) 0.43168(13) 0.22643(7) 0.0480 1.0000 Uani . . . . . .
C141 C 1.0692(5) 0.4107(3) 0.20217(12) 0.0708 1.0000 Uani . . . . . .
C142 C 0.9291(5) 0.4397(3) 0.21364(13) 0.0767 1.0000 Uani . . . . . .
C143 C 0.8789(7) 0.4021(4) 0.24472(16) 0.1016 1.0000 Uani . . . . . .
O144 O 1.2098(3) 0.62249(14) 0.22856(7) 0.0538 1.0000 Uani D U . . . .
C145 C 1.1711(5) 0.6756(3) 0.20265(14) 0.0537 0.723(6) Uani D U P 4 1 .
C146 C 1.0137(5) 0.6740(3) 0.19901(15) 0.0626 0.723(6) Uani D U P 4 1 .
C147 C 0.9658(8) 0.7277(3) 0.17271(19) 0.0738 0.723(6) Uani D U P 4 1 .
C345 C 1.1200(17) 0.6802(6) 0.2170(3) 0.0556 0.277(6) Uani D U P 4 2 .
C346 C 1.1007(16) 0.6728(6) 0.1794(3) 0.0590 0.277(6) Uani D U P 4 2 .
C347 C 1.035(2) 0.7420(8) 0.1673(5) 0.0776 0.277(6) Uani D U P 4 2 .
H21 H 0.6792 0.6863 0.5016 0.0644 1.0000 Uiso R . . . . .
H22 H 0.8193 0.7368 0.4941 0.0640 1.0000 Uiso R . . . . .
H41 H 1.0551 0.6775 0.5113 0.0625 1.0000 Uiso R . . . . .
H51 H 1.1723 0.6281 0.5572 0.0605 1.0000 Uiso R . . . . .
H81 H 0.6617 0.5295 0.5931 0.0455 1.0000 Uiso R . . . . .
H82 H 0.7786 0.5426 0.6236 0.0458 1.0000 Uiso R . . . . .
H111 H 1.1018 0.3636 0.6127 0.0691 1.0000 Uiso R . . . . .
H121 H 0.9954 0.2845 0.5734 0.0614 1.0000 Uiso R . . . . .
H141 H 0.6775 0.3130 0.5246 0.0602 1.0000 Uiso R . . . . .
H142 H 0.8189 0.2616 0.5276 0.0610 1.0000 Uiso R . . . . .
H161 H 1.0593 0.3302 0.5185 0.0641 1.0000 Uiso R . . . . .
H171 H 1.1785 0.3979 0.4768 0.0762 1.0000 Uiso R . . . . .
H181 H 1.0565 0.4605 0.4362 0.0646 1.0000 Uiso R . . . . .
H202 H 0.8049 0.4515 0.4003 0.0558 1.0000 Uiso R . . . . .
H201 H 0.6726 0.4560 0.4256 0.0560 1.0000 Uiso R . . . . .
H221 H 0.9192 0.5535 0.3836 0.0842 1.0000 Uiso R . . . . .
H231 H 0.9910 0.6688 0.3915 0.0918 1.0000 Uiso R . . . . .
H241 H 0.9346 0.7273 0.4419 0.0843 1.0000 Uiso R . . . . .
H331 H 0.5354 0.5161 0.4507 0.0773 1.0000 Uiso R . . . . .
H332 H 0.5031 0.5064 0.4919 0.0776 1.0000 Uiso R . . . . .
H342 H 0.4945 0.6362 0.4543 0.0833 1.0000 Uiso R . . . . .
H341 H 0.4612 0.6252 0.4969 0.0823 1.0000 Uiso R . . . . .
H371 H 0.6502 0.3104 0.4289 0.0588 1.0000 Uiso R . . . . .
H372 H 0.6424 0.2700 0.4669 0.0593 1.0000 Uiso R . . . . .
H382 H 0.4318 0.2560 0.4394 0.0672 1.0000 Uiso R . . . . .
H381 H 0.4173 0.3066 0.4743 0.0667 1.0000 Uiso R . . . . .
H391 H 0.2950 0.3409 0.4167 0.1046 1.0000 Uiso R . . . . .
H392 H 0.4564 0.3629 0.4070 0.1044 1.0000 Uiso R . . . . .
H393 H 0.3735 0.4050 0.4358 0.1046 1.0000 Uiso R . . . . .
H412 H 0.5432 0.3382 0.5632 0.0647 0.788(7) Uiso R . P 1 1 .
H411 H 0.5043 0.3953 0.5956 0.0658 0.788(7) Uiso R . P 1 1 .
H421 H 0.4070 0.3983 0.5267 0.0688 0.788(7) Uiso R . P 1 1 .
H422 H 0.3047 0.3728 0.5564 0.0685 0.788(7) Uiso R . P 1 1 .
H431 H 0.2496 0.4854 0.5412 0.0999 0.788(7) Uiso R . P 1 1 .
H432 H 0.4101 0.5096 0.5466 0.0994 0.788(7) Uiso R . P 1 1 .
H433 H 0.3114 0.4905 0.5799 0.1008 0.788(7) Uiso R . P 1 1 .
H2412 H 0.5144 0.3662 0.5858 0.0615 0.212(7) Uiso R . P 1 2 .
H2411 H 0.5491 0.4418 0.6017 0.0611 0.212(7) Uiso R . P 1 2 .
H2421 H 0.3137 0.4404 0.5853 0.0692 0.212(7) Uiso R . P 1 2 .
H2422 H 0.3973 0.5002 0.5642 0.0694 0.212(7) Uiso R . P 1 2 .
H2431 H 0.2367 0.4306 0.5300 0.0998 0.212(7) Uiso R . P 1 2 .
H2432 H 0.3199 0.3582 0.5406 0.1000 0.212(7) Uiso R . P 1 2 .
H2433 H 0.4041 0.4220 0.5211 0.1002 0.212(7) Uiso R . P 1 2 .
H451 H 0.6323 0.7199 0.5665 0.0611 0.524(8) Uiso R . P 2 1 .
H452 H 0.6507 0.6643 0.5969 0.0612 0.524(8) Uiso R . P 2 1 .
H461 H 0.3941 0.6819 0.5566 0.0704 0.524(8) Uiso R . P 2 1 .
H462 H 0.4198 0.6253 0.5874 0.0702 0.524(8) Uiso R . P 2 1 .
H472 H 0.2938 0.7221 0.6080 0.0621 0.524(8) Uiso R . P 2 1 .
H471 H 0.4251 0.7726 0.6008 0.0624 0.524(8) Uiso R . P 2 1 .
H473 H 0.4323 0.7108 0.6286 0.0629 0.524(8) Uiso R . P 2 1 .
H2451 H 0.4551 0.6725 0.5523 0.0763 0.476(8) Uiso R . P 2 2 .
H2452 H 0.5893 0.7217 0.5553 0.0764 0.476(8) Uiso R . P 2 2 .
H2461 H 0.4952 0.6246 0.6088 0.0733 0.476(8) Uiso R . P 2 2 .
H2462 H 0.6318 0.6707 0.6101 0.0732 0.476(8) Uiso R . P 2 2 .
H2472 H 0.4357 0.7249 0.6375 0.0913 0.476(8) Uiso R . P 2 2 .
H2471 H 0.3703 0.7390 0.6011 0.0911 0.476(8) Uiso R . P 2 2 .
H2473 H 0.5140 0.7789 0.6132 0.0911 0.476(8) Uiso R . P 2 2 .
H1021 H 1.2620 0.6955 0.2774 0.0604 1.0000 Uiso R . . . . .
H1022 H 1.4049 0.7470 0.2803 0.0589 1.0000 Uiso R . . . . .
H1041 H 1.6356 0.6786 0.2651 0.0592 1.0000 Uiso R . . . . .
H1051 H 1.7447 0.6172 0.2216 0.0500 1.0000 Uiso R . . . . .
H1081 H 1.3471 0.5316 0.1569 0.0536 1.0000 Uiso R . . . . .
H1082 H 1.2321 0.5281 0.1881 0.0531 1.0000 Uiso R . . . . .
H1111 H 1.6538 0.3467 0.1801 0.0739 1.0000 Uiso R . . . . .
H1121 H 1.5267 0.2776 0.2218 0.0646 1.0000 Uiso R . . . . .
H1141 H 1.3337 0.2672 0.2622 0.0779 1.0000 Uiso R . . . . .
H1142 H 1.2014 0.3210 0.2616 0.0777 1.0000 Uiso R . . . . .
H1171 H 1.7060 0.3811 0.3171 0.1155 1.0000 Uiso R . . . . .
H1181 H 1.5899 0.4564 0.3550 0.0864 1.0000 Uiso R . . . . .
H1201 H 1.2216 0.4942 0.3536 0.0789 1.0000 Uiso R . . . . .
H1202 H 1.3293 0.4783 0.3834 0.0786 1.0000 Uiso R . . . . .
H1221 H 1.5143 0.5720 0.3938 0.1120 1.0000 Uiso R . . . . .
H1231 H 1.6101 0.6798 0.3803 0.1114 1.0000 Uiso R . . . . .
H1241 H 1.5445 0.7373 0.3289 0.0915 1.0000 Uiso R . . . . .
H1331 H 1.0941 0.6450 0.3050 0.1367 1.0000 Uiso R . . . . .
H1332 H 1.0867 0.5847 0.3347 0.1363 1.0000 Uiso R . . . . .
H1342 H 1.0160 0.5663 0.2662 0.1283 1.0000 Uiso R . . . . .
H1341 H 1.0257 0.5026 0.2949 0.1288 1.0000 Uiso R . . . . .
H1351 H 0.7768 0.5535 0.2870 0.1432 1.0000 Uiso R . . . . .
H1353 H 0.8418 0.6227 0.3043 0.1432 1.0000 Uiso R . . . . .
H1352 H 0.8393 0.5538 0.3260 0.1435 1.0000 Uiso R . . . . .
H1371 H 1.1614 0.2983 0.3344 0.0993 0.783(10) Uiso R . P 3 1 .
H1372 H 1.1581 0.3592 0.3625 0.0991 0.783(10) Uiso R . P 3 1 .
H1382 H 0.9391 0.3340 0.3164 0.0880 0.783(10) Uiso R . P 3 1 .
H1381 H 0.9290 0.3961 0.3457 0.0886 0.783(10) Uiso R . P 3 1 .
H1391 H 0.8098 0.3085 0.3692 0.0982 0.783(10) Uiso R . P 3 1 .
H1392 H 0.9334 0.2533 0.3584 0.0982 0.783(10) Uiso R . P 3 1 .
H1393 H 0.9608 0.3106 0.3889 0.0992 0.783(10) Uiso R . P 3 1 .
H3372 H 1.0259 0.3142 0.3022 0.0951 0.218(10) Uiso R . P 3 2 .
H3371 H 1.1389 0.3093 0.3315 0.0952 0.218(10) Uiso R . P 3 2 .
H3382 H 0.9373 0.3687 0.3439 0.0935 0.218(10) Uiso R . P 3 2 .
H3381 H 1.0601 0.3858 0.3699 0.0931 0.218(10) Uiso R . P 3 2 .
H3391 H 0.8705 0.2655 0.3623 0.1114 0.218(10) Uiso R . P 3 2 .
H3392 H 1.0306 0.2358 0.3621 0.1111 0.218(10) Uiso R . P 3 2 .
H3393 H 0.9803 0.2908 0.3909 0.1112 0.218(10) Uiso R . P 3 2 .
H1412 H 1.0926 0.4274 0.1773 0.0985 1.0000 Uiso R . . . . .
H1411 H 1.0569 0.3601 0.2067 0.0976 1.0000 Uiso R . . . . .
H1422 H 0.8541 0.4356 0.1969 0.0990 1.0000 Uiso R . . . . .
H1421 H 0.9500 0.4902 0.2191 0.0987 1.0000 Uiso R . . . . .
H1452 H 1.2140 0.6629 0.1802 0.0677 0.723(6) Uiso R . P 4 1 .
H1451 H 1.2024 0.7234 0.2091 0.0681 0.723(6) Uiso R . P 4 1 .
H1461 H 0.9801 0.6280 0.1924 0.0853 0.723(6) Uiso R . P 4 1 .
H1462 H 0.9753 0.6879 0.2216 0.0852 0.723(6) Uiso R . P 4 1 .
H1472 H 0.8683 0.7143 0.1639 0.0906 0.723(6) Uiso R . P 4 1 .
H1471 H 1.0333 0.7277 0.1520 0.0911 0.723(6) Uiso R . P 4 1 .
H1473 H 0.9620 0.7737 0.1838 0.0909 0.723(6) Uiso R . P 4 1 .
H3452 H 1.0274 0.6798 0.2277 0.0700 0.277(6) Uiso R . P 4 2 .
H3451 H 1.1641 0.7247 0.2228 0.0701 0.277(6) Uiso R . P 4 2 .
H3461 H 1.0552 0.6292 0.1734 0.0833 0.277(6) Uiso R . P 4 2 .
H3462 H 1.1944 0.6723 0.1691 0.0828 0.277(6) Uiso R . P 4 2 .
H3472 H 1.0444 0.7407 0.1423 0.0860 0.277(6) Uiso R . P 4 2 .
H3471 H 0.9352 0.7379 0.1737 0.0866 0.277(6) Uiso R . P 4 2 .
H3473 H 1.0765 0.7860 0.1755 0.0860 0.277(6) Uiso R . P 4 2 .
H1301 H 1.661(3) 0.4534(11) 0.1480(8) 0.052(2) 1.0000 Uiso D . . . . .
H301 H 1.099(3) 0.4761(11) 0.6366(8) 0.053(2) 1.0000 Uiso D . . . . .
H1161 H 1.5830 0.3171 0.2777 0.0834 1.0000 Uiso R . . . . .
H351 H 0.2451 0.6280 0.4644 0.1096 1.0000 Uiso R . . . . .
H352 H 0.2643 0.5557 0.4817 0.1096 1.0000 Uiso R . . . . .
H353 H 0.2958 0.5640 0.4434 0.1096 1.0000 Uiso R . . . . .
H1431 H 0.7913 0.4212 0.2518 0.1210 1.0000 Uiso R . . . . .
H1432 H 0.9469 0.4079 0.2622 0.1210 1.0000 Uiso R . . . . .
H1433 H 0.8676 0.3537 0.2400 0.1210 1.0000 Uiso R . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.9(3) yes
C2 . C1 . C25 . 120.4(3) yes
C24 . C1 . C25 . 118.6(3) yes
C1 . C2 . C3 . 111.9(3) yes
C1 . C2 . H21 . 112.7 no
C3 . C2 . H21 . 104.9 no
C1 . C2 . H22 . 107.6 no
C3 . C2 . H22 . 107.4 no
H21 . C2 . H22 . 112.2 no
C2 . C3 . C4 . 120.3(3) yes
C2 . C3 . C28 . 121.5(3) yes
C4 . C3 . C28 . 118.2(3) yes
C3 . C4 . C5 . 121.7(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 119.7(4) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 119.6(3) yes
C5 . C6 . C29 . 117.2(3) yes
C7 . C6 . C29 . 123.0(3) yes
C6 . C7 . C8 . 120.6(3) yes
C6 . C7 . C28 . 119.1(3) yes
C8 . C7 . C28 . 120.1(3) yes
C7 . C8 . C9 . 106.8(2) yes
C7 . C8 . H81 . 113.3 no
C9 . C8 . H81 . 108.6 no
C7 . C8 . H82 . 111.4 no
C9 . C8 . H82 . 110.4 no
H81 . C8 . H82 . 106.4 no
C8 . C9 . C10 . 118.7(3) yes
C8 . C9 . C27 . 122.2(3) yes
C10 . C9 . C27 . 118.5(3) yes
C9 . C10 . C11 . 121.1(3) yes
C9 . C10 . N30 . 120.2(3) yes
C11 . C10 . N30 . 118.7(3) yes
C10 . C11 . C12 . 119.0(3) yes
C10 . C11 . H111 . 117.7 no
C12 . C11 . H111 . 123.1 no
C11 . C12 . C13 . 121.9(3) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 121.2(3) yes
C12 . C13 . C27 . 117.6(3) yes
C14 . C13 . C27 . 119.4(3) yes
C13 . C14 . C15 . 106.7(3) yes
C13 . C14 . H141 . 111.1 no
C15 . C14 . H141 . 110.8 no
C13 . C14 . H142 . 111.9 no
C15 . C14 . H142 . 105.8 no
H141 . C14 . H142 . 110.3 no
C14 . C15 . C16 . 120.1(3) yes
C14 . C15 . C26 . 121.4(3) yes
C16 . C15 . C26 . 118.2(3) yes
C15 . C16 . C17 . 121.3(4) yes
C15 . C16 . H161 . 116.7 no
C17 . C16 . H161 . 121.9 no
C16 . C17 . C18 . 120.5(4) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C19 . 120.6(4) yes
C17 . C18 . H181 . 118.7 no
C19 . C18 . H181 . 120.7 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . C26 . 117.7(3) yes
C20 . C19 . C26 . 122.1(3) yes
C19 . C20 . C21 . 110.6(3) yes
C19 . C20 . H202 . 108.3 no
C21 . C20 . H202 . 110.5 no
C19 . C20 . H201 . 108.6 no
C21 . C20 . H201 . 115.2 no
H202 . C20 . H201 . 103.1 no
C20 . C21 . C22 . 120.7(3) yes
C20 . C21 . C25 . 121.9(3) yes
C22 . C21 . C25 . 117.2(3) yes
C21 . C22 . C23 . 121.9(4) yes
C21 . C22 . H221 . 117.2 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 120.4(4) yes
C22 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 120.9 no
C23 . C24 . C1 . 120.0(4) yes
C23 . C24 . H241 . 120.2 no
C1 . C24 . H241 . 119.7 no
C21 . C25 . C1 . 121.8(3) yes
C21 . C25 . O32 . 120.0(3) yes
C1 . C25 . O32 . 118.0(3) yes
C19 . C26 . C15 . 121.6(3) yes
C19 . C26 . O36 . 118.5(3) yes
C15 . C26 . O36 . 119.8(3) yes
C9 . C27 . C13 . 120.7(3) yes
C9 . C27 . O40 . 119.4(3) yes
C13 . C27 . O40 . 119.8(3) yes
C7 . C28 . C3 . 121.2(3) yes
C7 . C28 . O44 . 119.0(3) yes
C3 . C28 . O44 . 119.9(3) yes
C6 . C29 . N30 . 119.8(3) yes
C6 . C29 . O31 . 120.2(3) yes
N30 . C29 . O31 . 120.0(3) yes
C10 . N30 . C29 . 124.7(3) yes
C10 . N30 . H301 . 114.0(14) no
C29 . N30 . H301 . 116.2(14) no
C25 . O32 . C33 . 117.6(3) yes
O32 . C33 . C34 . 113.0(3) yes
O32 . C33 . H331 . 106.9 no
C34 . C33 . H331 . 108.0 no
O32 . C33 . H332 . 107.3 no
C34 . C33 . H332 . 110.0 no
H331 . C33 . H332 . 111.6 no
C33 . C34 . C35 . 109.9(3) yes
C33 . C34 . H342 . 108.2 no
C35 . C34 . H342 . 109.2 no
C33 . C34 . H341 . 105.8 no
C35 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 113.3 no
C34 . C35 . H351 . 110.1 no
C34 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.3 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C26 . O36 . C37 . 111.5(2) yes
O36 . C37 . C38 . 109.2(3) yes
O36 . C37 . H371 . 109.3 no
C38 . C37 . H371 . 107.4 no
O36 . C37 . H372 . 107.8 no
C38 . C37 . H372 . 109.3 no
H371 . C37 . H372 . 113.9 no
C37 . C38 . C39 . 113.6(3) yes
C37 . C38 . H382 . 106.3 no
C39 . C38 . H382 . 106.8 no
C37 . C38 . H381 . 103.5 no
C39 . C38 . H381 . 115.2 no
H382 . C38 . H381 . 111.1 no
C38 . C39 . H391 . 110.0 no
C38 . C39 . H392 . 106.2 no
H391 . C39 . H392 . 108.6 no
C38 . C39 . H393 . 115.8 no
H391 . C39 . H393 . 107.5 no
H392 . C39 . H393 . 108.5 no
C27 . O40 . C41 . 112.2(3) yes
C27 . O40 . C241 . 108.5(6) yes
O40 . C41 . C42 . 108.7(3) yes
O40 . C41 . H412 . 101.5 no
C42 . C41 . H412 . 104.9 no
O40 . C41 . H411 . 114.0 no
C42 . C41 . H411 . 111.9 no
H412 . C41 . H411 . 115.0 no
C41 . C42 . C43 . 112.6(4) yes
C41 . C42 . H421 . 107.1 no
C43 . C42 . H421 . 107.7 no
C41 . C42 . H422 . 113.5 no
C43 . C42 . H422 . 106.5 no
H421 . C42 . H422 . 109.3 no
C42 . C43 . H431 . 106.5 no
C42 . C43 . H432 . 105.3 no
H431 . C43 . H432 . 106.8 no
C42 . C43 . H433 . 114.0 no
H431 . C43 . H433 . 111.3 no
H432 . C43 . H433 . 112.4 no
O40 . C241 . C242 . 108.8(7) yes
O40 . C241 . H2412 . 110.1 no
C242 . C241 . H2412 . 114.4 no
O40 . C241 . H2411 . 108.2 no
C242 . C241 . H2411 . 105.9 no
H2412 . C241 . H2411 . 109.2 no
C241 . C242 . C243 . 110.8(9) yes
C241 . C242 . H2421 . 107.9 no
C243 . C242 . H2421 . 100.7 no
C241 . C242 . H2422 . 113.2 no
C243 . C242 . H2422 . 112.4 no
H2421 . C242 . H2422 . 111.1 no
C242 . C243 . H2431 . 111.2 no
C242 . C243 . H2432 . 115.0 no
H2431 . C243 . H2432 . 110.6 no
C242 . C243 . H2433 . 98.2 no
H2431 . C243 . H2433 . 110.2 no
H2432 . C243 . H2433 . 111.2 no
C28 . O44 . C45 . 102.2(3) yes
C28 . O44 . C245 . 124.2(5) yes
O44 . C45 . C46 . 105.3(4) yes
O44 . C45 . H451 . 109.4 no
C46 . C45 . H451 . 109.2 no
O44 . C45 . H452 . 110.3 no
C46 . C45 . H452 . 112.4 no
H451 . C45 . H452 . 110.0 no
C45 . C46 . C47 . 110.8(5) yes
C45 . C46 . H461 . 112.7 no
C47 . C46 . H461 . 111.2 no
C45 . C46 . H462 . 106.0 no
C47 . C46 . H462 . 106.3 no
H461 . C46 . H462 . 109.6 no
C46 . C47 . H472 . 108.5 no
C46 . C47 . H471 . 111.2 no
H472 . C47 . H471 . 110.3 no
C46 . C47 . H473 . 110.5 no
H472 . C47 . H473 . 105.7 no
H471 . C47 . H473 . 110.4 no
O44 . C245 . C246 . 108.8(4) yes
O44 . C245 . H2451 . 107.7 no
C246 . C245 . H2451 . 109.3 no
O44 . C245 . H2452 . 109.9 no
C246 . C245 . H2452 . 114.7 no
H2451 . C245 . H2452 . 106.2 no
C245 . C246 . C247 . 107.3(5) yes
C245 . C246 . H2461 . 116.1 no
C247 . C246 . H2461 . 114.4 no
C245 . C246 . H2462 . 106.6 no
C247 . C246 . H2462 . 106.5 no
H2461 . C246 . H2462 . 105.3 no
C246 . C247 . H2472 . 105.6 no
C246 . C247 . H2471 . 107.6 no
H2472 . C247 . H2471 . 107.8 no
C246 . C247 . H2473 . 116.2 no
H2472 . C247 . H2473 . 107.5 no
H2471 . C247 . H2473 . 111.7 no
C102 . C101 . C124 . 122.1(4) yes
C102 . C101 . C125 . 118.9(4) yes
C124 . C101 . C125 . 118.9(4) yes
C101 . C102 . C103 . 111.0(3) yes
C101 . C102 . H1021 . 107.1 no
C103 . C102 . H1021 . 109.1 no
C101 . C102 . H1022 . 107.1 no
C103 . C102 . H1022 . 110.3 no
H1021 . C102 . H1022 . 112.2 no
C102 . C103 . C104 . 119.0(3) yes
C102 . C103 . C128 . 122.6(3) yes
C104 . C103 . C128 . 118.4(3) yes
C103 . C104 . C105 . 121.2(3) yes
C103 . C104 . H1041 . 119.5 no
C105 . C104 . H1041 . 119.3 no
C104 . C105 . C106 . 120.2(3) yes
C104 . C105 . H1051 . 120.1 no
C106 . C105 . H1051 . 119.5 no
C105 . C106 . C107 . 119.9(3) yes
C105 . C106 . C129 . 117.3(3) yes
C107 . C106 . C129 . 122.7(3) yes
C106 . C107 . C108 . 120.2(3) yes
C106 . C107 . C128 . 118.5(3) yes
C108 . C107 . C128 . 121.1(3) yes
C107 . C108 . C109 . 106.4(3) yes
C107 . C108 . H1081 . 112.9 no
C109 . C108 . H1081 . 109.3 no
C107 . C108 . H1082 . 111.1 no
C109 . C108 . H1082 . 108.6 no
H1081 . C108 . H1082 . 108.4 no
C108 . C109 . C110 . 119.0(3) yes
C108 . C109 . C127 . 122.6(3) yes
C110 . C109 . C127 . 117.8(3) yes
C109 . C110 . C111 . 120.9(3) yes
C109 . C110 . N130 . 119.5(3) yes
C111 . C110 . N130 . 119.6(3) yes
C110 . C111 . C112 . 118.7(3) yes
C110 . C111 . H1111 . 118.7 no
C112 . C111 . H1111 . 122.6 no
C111 . C112 . C113 . 122.3(4) yes
C111 . C112 . H1121 . 121.8 no
C113 . C112 . H1121 . 115.8 no
C112 . C113 . C114 . 121.6(4) yes
C112 . C113 . C127 . 116.8(3) yes
C114 . C113 . C127 . 120.8(3) yes
C113 . C114 . C115 . 107.6(3) yes
C113 . C114 . H1141 . 110.3 no
C115 . C114 . H1141 . 106.3 no
C113 . C114 . H1142 . 109.9 no
C115 . C114 . H1142 . 115.1 no
H1141 . C114 . H1142 . 107.5 no
C114 . C115 . C116 . 120.0(4) yes
C114 . C115 . C126 . 122.9(4) yes
C116 . C115 . C126 . 116.7(4) yes
C115 . C116 . C117 . 121.2(4) yes
C115 . C116 . H1161 . 119.6 no
C117 . C116 . H1161 . 119.2 no
C116 . C117 . C118 . 120.9(5) yes
C116 . C117 . H1171 . 118.7 no
C118 . C117 . H1171 . 120.2 no
C117 . C118 . C119 . 120.3(5) yes
C117 . C118 . H1181 . 120.5 no
C119 . C118 . H1181 . 119.0 no
C118 . C119 . C120 . 118.9(4) yes
C118 . C119 . C126 . 118.0(4) yes
C120 . C119 . C126 . 123.0(4) yes
C119 . C120 . C121 . 110.9(3) yes
C119 . C120 . H1201 . 110.3 no
C121 . C120 . H1201 . 105.1 no
C119 . C120 . H1202 . 110.9 no
C121 . C120 . H1202 . 111.6 no
H1201 . C120 . H1202 . 107.9 no
C120 . C121 . C122 . 122.7(4) yes
C120 . C121 . C125 . 120.2(4) yes
C122 . C121 . C125 . 117.0(4) yes
C121 . C122 . C123 . 122.9(4) yes
C121 . C122 . H1221 . 121.5 no
C123 . C122 . H1221 . 115.4 no
C122 . C123 . C124 . 118.9(5) yes
C122 . C123 . H1231 . 121.4 no
C124 . C123 . H1231 . 119.7 no
C101 . C124 . C123 . 120.8(5) yes
C101 . C124 . H1241 . 117.2 no
C123 . C124 . H1241 . 122.0 no
C121 . C125 . C101 . 121.3(4) yes
C121 . C125 . O132 . 118.4(4) yes
C101 . C125 . O132 . 120.2(3) yes
C115 . C126 . C119 . 122.6(4) yes
C115 . C126 . O136 . 118.6(4) yes
C119 . C126 . O136 . 118.7(4) yes
C109 . C127 . C113 . 122.3(3) yes
C109 . C127 . O140 . 118.4(3) yes
C113 . C127 . O140 . 119.2(3) yes
C107 . C128 . C103 . 121.3(3) yes
C107 . C128 . O144 . 118.8(3) yes
C103 . C128 . O144 . 119.9(3) yes
C106 . C129 . N130 . 121.1(3) yes
C106 . C129 . O131 . 117.7(3) yes
N130 . C129 . O131 . 121.2(3) yes
C110 . N130 . C129 . 124.3(3) yes
C110 . N130 . H1301 . 113.0(13) no
C129 . N130 . H1301 . 117.8(13) no
C125 . O132 . C133 . 107.3(3) yes
O132 . C133 . C134 . 106.4(3) yes
O132 . C133 . H1331 . 109.0 no
C134 . C133 . H1331 . 109.3 no
O132 . C133 . H1332 . 110.0 no
C134 . C133 . H1332 . 107.7 no
H1331 . C133 . H1332 . 114.1 no
C133 . C134 . C135 . 109.2(4) yes
C133 . C134 . H1342 . 105.7 no
C135 . C134 . H1342 . 111.6 no
C133 . C134 . H1341 . 105.6 no
C135 . C134 . H1341 . 114.7 no
H1342 . C134 . H1341 . 109.5 no
C134 . C135 . H1351 . 111.3 no
C134 . C135 . H1353 . 108.2 no
H1351 . C135 . H1353 . 110.2 no
C134 . C135 . H1352 . 105.9 no
H1351 . C135 . H1352 . 113.7 no
H1353 . C135 . H1352 . 107.2 no
C126 . O136 . C137 . 106.2(3) yes
C126 . O136 . C337 . 128.4(11) yes
O136 . C137 . C138 . 106.6(4) yes
O136 . C137 . H1371 . 113.1 no
C138 . C137 . H1371 . 112.8 no
O136 . C137 . H1372 . 110.6 no
C138 . C137 . H1372 . 105.3 no
H1371 . C137 . H1372 . 108.2 no
C137 . C138 . C139 . 109.8(4) yes
C137 . C138 . H1382 . 104.4 no
C139 . C138 . H1382 . 113.0 no
C137 . C138 . H1381 . 114.6 no
C139 . C138 . H1381 . 104.2 no
H1382 . C138 . H1381 . 111.1 no
C138 . C139 . H1391 . 107.6 no
C138 . C139 . H1392 . 102.8 no
H1391 . C139 . H1392 . 112.1 no
C138 . C139 . H1393 . 109.4 no
H1391 . C139 . H1393 . 111.2 no
H1392 . C139 . H1393 . 113.3 no
O136 . C337 . C338 . 107.1(8) yes
O136 . C337 . H3372 . 123.2 no
C338 . C337 . H3372 . 125.7 no
O136 . C337 . H3371 . 96.5 no
C338 . C337 . H3371 . 81.6 no
H3372 . C337 . H3371 . 109.6 no
C337 . C338 . C339 . 105.7(9) yes
C337 . C338 . H3382 . 82.6 no
C339 . C338 . H3382 . 104.1 no
C337 . C338 . H3381 . 119.3 no
C339 . C338 . H3381 . 126.7 no
H3382 . C338 . H3381 . 108.3 no
C338 . C339 . H3391 . 115.1 no
C338 . C339 . H3392 . 118.2 no
H3391 . C339 . H3392 . 111.3 no
C338 . C339 . H3393 . 89.7 no
H3391 . C339 . H3393 . 109.8 no
H3392 . C339 . H3393 . 110.5 no
C127 . O140 . C141 . 110.1(3) yes
O140 . C141 . C142 . 108.6(4) yes
O140 . C141 . H1412 . 112.4 no
C142 . C141 . H1412 . 110.7 no
O140 . C141 . H1411 . 103.5 no
C142 . C141 . H1411 . 101.5 no
H1412 . C141 . H1411 . 119.2 no
C141 . C142 . C143 . 110.5(5) yes
C141 . C142 . H1422 . 114.2 no
C143 . C142 . H1422 . 106.7 no
C141 . C142 . H1421 . 104.0 no
C143 . C142 . H1421 . 110.2 no
H1422 . C142 . H1421 . 111.4 no
C142 . C143 . H1431 . 109.7 no
C142 . C143 . H1432 . 108.9 no
H1431 . C143 . H1432 . 109.5 no
C142 . C143 . H1433 . 109.8 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C128 . O144 . C145 . 106.1(3) yes
C128 . O144 . C345 . 128.4(8) yes
O144 . C145 . C146 . 107.3(3) yes
O144 . C145 . H1452 . 110.1 no
C146 . C145 . H1452 . 108.2 no
O144 . C145 . H1451 . 112.1 no
C146 . C145 . H1451 . 109.9 no
H1452 . C145 . H1451 . 109.1 no
C145 . C146 . C147 . 110.3(4) yes
C145 . C146 . H1461 . 111.8 no
C147 . C146 . H1461 . 109.2 no
C145 . C146 . H1462 . 105.7 no
C147 . C146 . H1462 . 108.7 no
H1461 . C146 . H1462 . 111.2 no
C146 . C147 . H1472 . 109.4 no
C146 . C147 . H1471 . 110.6 no
H1472 . C147 . H1471 . 106.7 no
C146 . C147 . H1473 . 107.9 no
H1472 . C147 . H1473 . 110.1 no
H1471 . C147 . H1473 . 112.1 no
O144 . C345 . C346 . 107.9(6) yes
O144 . C345 . H3452 . 112.5 no
C346 . C345 . H3452 . 108.5 no
O144 . C345 . H3451 . 109.5 no
C346 . C345 . H3451 . 111.6 no
H3452 . C345 . H3451 . 106.9 no
C345 . C346 . C347 . 106.1(8) yes
C345 . C346 . H3461 . 112.2 no
C347 . C346 . H3461 . 118.9 no
C345 . C346 . H3462 . 107.6 no
C347 . C346 . H3462 . 104.2 no
H3461 . C346 . H3462 . 107.1 no
C346 . C347 . H3472 . 104.7 no
C346 . C347 . H3471 . 103.9 no
H3472 . C347 . H3471 . 109.8 no
C346 . C347 . H3473 . 118.1 no
H3472 . C347 . H3473 . 108.4 no
H3471 . C347 . H3473 . 111.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.524(5) yes
C1 . C24 . 1.391(5) yes
C1 . C25 . 1.388(5) yes
C2 . C3 . 1.518(5) yes
C2 . H21 . 1.013 no
C2 . H22 . 0.996 no
C3 . C4 . 1.384(6) yes
C3 . C28 . 1.397(5) yes
C4 . C5 . 1.385(5) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.398(5) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.400(5) yes
C6 . C29 . 1.489(5) yes
C7 . C8 . 1.508(4) yes
C7 . C28 . 1.398(4) yes
C8 . C9 . 1.506(4) yes
C8 . H81 . 1.033 no
C8 . H82 . 1.037 no
C9 . C10 . 1.386(5) yes
C9 . C27 . 1.399(4) yes
C10 . C11 . 1.379(5) yes
C10 . N30 . 1.424(4) yes
C11 . C12 . 1.370(5) yes
C11 . H111 . 0.990 no
C12 . C13 . 1.395(5) yes
C12 . H121 . 0.980 no
C13 . C14 . 1.519(5) yes
C13 . C27 . 1.398(5) yes
C14 . C15 . 1.538(5) yes
C14 . H141 . 1.031 no
C14 . H142 . 0.997 no
C15 . C16 . 1.387(5) yes
C15 . C26 . 1.388(5) yes
C16 . C17 . 1.373(6) yes
C16 . H161 . 1.006 no
C17 . C18 . 1.374(6) yes
C17 . H171 . 0.952 no
C18 . C19 . 1.401(5) yes
C18 . H181 . 0.965 no
C19 . C20 . 1.510(5) yes
C19 . C26 . 1.411(5) yes
C20 . C21 . 1.499(5) yes
C20 . H202 . 1.024 no
C20 . H201 . 1.024 no
C21 . C22 . 1.390(5) yes
C21 . C25 . 1.411(5) yes
C22 . C23 . 1.360(6) yes
C22 . H221 . 0.984 no
C23 . C24 . 1.393(6) yes
C23 . H231 . 0.952 no
C24 . H241 . 0.917 no
C25 . O32 . 1.372(4) yes
C26 . O36 . 1.383(4) yes
C27 . O40 . 1.373(4) yes
C28 . O44 . 1.373(5) yes
C29 . N30 . 1.359(4) yes
C29 . O31 . 1.235(4) yes
N30 . H301 . 0.881(18) no
O32 . C33 . 1.477(4) yes
C33 . C34 . 1.490(4) yes
C33 . H331 . 1.018 no
C33 . H332 . 0.998 no
C34 . C35 . 1.530(4) yes
C34 . H342 . 1.038 no
C34 . H341 . 1.027 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O36 . C37 . 1.461(4) yes
C37 . C38 . 1.487(5) yes
C37 . H371 . 1.041 no
C37 . H372 . 0.975 no
C38 . C39 . 1.521(6) yes
C38 . H382 . 1.023 no
C38 . H381 . 1.023 no
C39 . H391 . 1.023 no
C39 . H392 . 0.987 no
C39 . H393 . 0.983 no
O40 . C41 . 1.470(4) yes
O40 . C241 . 1.477(5) yes
C41 . C42 . 1.504(4) yes
C41 . H412 . 1.012 no
C41 . H411 . 1.026 no
C42 . C43 . 1.533(4) yes
C42 . H421 . 0.972 no
C42 . H422 . 0.989 no
C43 . H431 . 0.996 no
C43 . H432 . 1.001 no
C43 . H433 . 0.992 no
C241 . C242 . 1.510(5) yes
C241 . H2412 . 0.980 no
C241 . H2411 . 0.993 no
C242 . C243 . 1.541(5) yes
C242 . H2421 . 0.986 no
C242 . H2422 . 0.979 no
C243 . H2431 . 0.999 no
C243 . H2432 . 1.002 no
C243 . H2433 . 0.993 no
O44 . C45 . 1.490(4) yes
O44 . C245 . 1.464(4) yes
C45 . C46 . 1.505(5) yes
C45 . H451 . 0.986 no
C45 . H452 . 0.983 no
C46 . C47 . 1.535(5) yes
C46 . H461 . 1.016 no
C46 . H462 . 0.998 no
C47 . H472 . 0.970 no
C47 . H471 . 0.979 no
C47 . H473 . 0.987 no
C245 . C246 . 1.505(5) yes
C245 . H2451 . 0.991 no
C245 . H2452 . 0.991 no
C246 . C247 . 1.536(5) yes
C246 . H2461 . 0.982 no
C246 . H2462 . 0.986 no
C247 . H2472 . 0.984 no
C247 . H2471 . 0.980 no
C247 . H2473 . 0.991 no
C101 . C102 . 1.523(5) yes
C101 . C124 . 1.392(7) yes
C101 . C125 . 1.399(6) yes
C102 . C103 . 1.509(5) yes
C102 . H1021 . 0.998 no
C102 . H1022 . 1.023 no
C103 . C104 . 1.388(5) yes
C103 . C128 . 1.390(5) yes
C104 . C105 . 1.375(5) yes
C104 . H1041 . 0.962 no
C105 . C106 . 1.396(5) yes
C105 . H1051 . 0.951 no
C106 . C107 . 1.396(5) yes
C106 . C129 . 1.489(4) yes
C107 . C108 . 1.504(4) yes
C107 . C128 . 1.404(4) yes
C108 . C109 . 1.509(5) yes
C108 . H1081 . 1.048 no
C108 . H1082 . 0.984 no
C109 . C110 . 1.392(5) yes
C109 . C127 . 1.394(5) yes
C110 . C111 . 1.395(5) yes
C110 . N130 . 1.433(4) yes
C111 . C112 . 1.369(6) yes
C111 . H1111 . 0.982 no
C112 . C113 . 1.398(5) yes
C112 . H1121 . 1.004 no
C113 . C114 . 1.516(5) yes
C113 . C127 . 1.389(5) yes
C114 . C115 . 1.517(6) yes
C114 . H1141 . 0.972 no
C114 . H1142 . 1.036 no
C115 . C116 . 1.389(6) yes
C115 . C126 . 1.397(5) yes
C116 . C117 . 1.376(7) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.374(7) yes
C117 . H1171 . 0.950 no
C118 . C119 . 1.381(6) yes
C118 . H1181 . 0.978 no
C119 . C120 . 1.526(6) yes
C119 . C126 . 1.396(6) yes
C120 . C121 . 1.512(6) yes
C120 . H1201 . 0.963 no
C120 . H1202 . 1.000 no
C121 . C122 . 1.392(7) yes
C121 . C125 . 1.404(5) yes
C122 . C123 . 1.375(8) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.388(7) yes
C123 . H1231 . 0.974 no
C124 . H1241 . 0.977 no
C125 . O132 . 1.377(5) yes
C126 . O136 . 1.379(5) yes
C127 . O140 . 1.395(4) yes
C128 . O144 . 1.365(4) yes
C129 . N130 . 1.340(4) yes
C129 . O131 . 1.249(4) yes
N130 . H1301 . 0.916(18) no
O132 . C133 . 1.464(4) yes
C133 . C134 . 1.486(4) yes
C133 . H1331 . 1.001 no
C133 . H1332 . 0.960 no
C134 . C135 . 1.543(4) yes
C134 . H1342 . 1.037 no
C134 . H1341 . 1.003 no
C135 . H1351 . 0.989 no
C135 . H1353 . 0.972 no
C135 . H1352 . 0.982 no
O136 . C137 . 1.481(4) yes
O136 . C337 . 1.474(5) yes
C137 . C138 . 1.496(4) yes
C137 . H1371 . 0.968 no
C137 . H1372 . 1.016 no
C138 . C139 . 1.527(4) yes
C138 . H1382 . 1.002 no
C138 . H1381 . 1.011 no
C139 . H1391 . 0.986 no
C139 . H1392 . 0.984 no
C139 . H1393 . 0.988 no
C337 . C338 . 1.505(5) yes
C337 . H3372 . 0.968 no
C337 . H3371 . 0.966 no
C338 . C339 . 1.538(5) yes
C338 . H3382 . 0.979 no
C338 . H3381 . 0.979 no
C339 . H3391 . 0.980 no
C339 . H3392 . 0.982 no
C339 . H3393 . 0.985 no
O140 . C141 . 1.458(5) yes
C141 . C142 . 1.508(7) yes
C141 . H1412 . 1.056 no
C141 . H1411 . 0.988 no
C142 . C143 . 1.499(7) yes
C142 . H1422 . 0.974 no
C142 . H1421 . 1.007 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
O144 . C145 . 1.487(4) yes
O144 . C345 . 1.465(5) yes
C145 . C146 . 1.499(4) yes
C145 . H1452 . 1.005 no
C145 . H1451 . 0.992 no
C146 . C147 . 1.529(4) yes
C146 . H1461 . 0.970 no
C146 . H1462 . 0.999 no
C147 . H1472 . 1.021 no
C147 . H1471 . 1.038 no
C147 . H1473 . 0.981 no
C345 . C346 . 1.502(5) yes
C345 . H3452 . 0.974 no
C345 . H3451 . 0.975 no
C346 . C347 . 1.537(5) yes
C346 . H3461 . 0.967 no
C346 . H3462 . 0.977 no
C347 . H3472 . 0.992 no
C347 . H3471 . 0.984 no
C347 . H3473 . 0.982 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . C241 . 123 1.03 2.58 3.260(8) yes
C134 . H1342 . O144 . 139 1.04 2.59 3.449(8) yes
C134 . H1341 . O136 . 159 1.00 2.56 3.510(8) yes
N130 . H1301 . O31 2_864 168(3) 0.916(18) 2.05(2) 2.955(8) yes
N30 . H301 . O131 2_865 164(4) 0.881(18) 1.97(2) 2.826(8) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 1 x .
