#------------------------------------------------------------------------------
#$Date: 2015-06-05 02:57:59 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138040 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512958.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_4512958
loop_
_publ_author_name
'Patil, Rahul S.'
'Drachnik, Amanda M.'
'Kumari, Harshita'
'Barnes, Charles L.'
'Deakyne, Carol A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Solvent-Induced Manipulation of Supramolecular Organic Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2781
_journal_paper_doi               10.1021/acs.cgd.5b00148
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'8(C40H48O8), 10(C12H12N2), 30(C2H6O1), 4(H2O)'
_chemical_formula_sum            'C500 H552 N20 O98'
_chemical_formula_weight         8409.58
_chemical_name_common            'RsC3, bpea,EtOH, Water '
_chemical_name_systematic
'C-propylresorcin[4]arene, 1,2-Bis(4-pyridyl)ethane, Ethanol, water'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.6998(5)
_cell_length_b                   20.0245(6)
_cell_length_c                   34.7604(10)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.07
_cell_measurement_theta_min      2.55
_cell_volume                     12186.1(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            117778
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.132
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_min         2.553
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         20466
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1773P)²+19.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2745
_refine_ls_wR_factor_ref         0.2830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18396
_reflns_number_total             20466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00148_si_006.cif
_cod_data_source_block           H:\XRDLAB~1\CONFOR~1\2b\work\rsc3bpea
_cod_depositor_comments
'Adding full bibliography for 4512958--4512961.cif.'
_cod_database_code               4512958
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O16 O 0.0372(6) 0.0908(5) 0.3484(3) 0.109(3) Uiso 0.5 1 d . . P A 1
O17 O 0.4093(5) 0.6619(5) 0.0949(2) 0.092(2) Uiso 0.5 1 d . . P B 2
O1A O -0.50613(14) 0.44372(12) 0.24773(7) 0.0425(6) Uani 1 1 d . . . . .
H1A H -0.5292 0.4231 0.2285 0.051 Uiso 1 1 calc R U . . .
C1A C -0.46721(15) 0.37037(14) 0.34530(9) 0.0273(6) Uani 1 1 d . . . . .
H1 H -0.4640 0.3830 0.3718 0.033 Uiso 1 1 calc R U . . .
O2A O -0.44272(13) 0.22424(11) 0.28497(6) 0.0353(5) Uani 1 1 d . . . . .
H2A H -0.4217 0.2010 0.3037 0.042 Uiso 1 1 calc R U . . .
C2A C -0.48747(16) 0.41920(14) 0.31709(9) 0.0296(6) Uani 1 1 d . . . . .
O3A O -0.34405(13) 0.15230(11) 0.33776(7) 0.0365(5) Uani 1 1 d . . . . .
H3A H -0.3148 0.1317 0.3249 0.044 Uiso 1 1 calc R U . . .
C3A C -0.48830(16) 0.40001(16) 0.27844(9) 0.0318(7) Uani 1 1 d . . . . .
O4A O -0.10401(15) 0.23683(14) 0.40187(11) 0.0620(8) Uani 1 1 d . . . . .
H4A H -0.0892 0.1976 0.3988 0.074 Uiso 1 1 calc R U . . .
C4A C -0.47272(17) 0.33518(16) 0.26883(9) 0.0323(7) Uani 1 1 d . . . . .
H2 H -0.4738 0.3231 0.2423 0.039 Uiso 1 1 calc R U . . .
O5A O -0.05535(14) 0.36721(13) 0.38887(8) 0.0450(6) Uani 1 1 d . . . . .
H5A H -0.0692 0.3310 0.3978 0.054 Uiso 1 1 calc R U . . .
C5A C -0.45537(16) 0.28729(15) 0.29781(9) 0.0298(6) Uani 1 1 d . . . . .
O6A O -0.12621(13) 0.59001(12) 0.36587(7) 0.0392(5) Uani 1 1 d . . . . .
H6A H -0.1662 0.6128 0.3603 0.047 Uiso 1 1 calc R U . . .
C6A C -0.45145(15) 0.30425(14) 0.33697(9) 0.0264(6) Uani 1 1 d . . . . .
O7A O -0.25087(13) 0.66457(10) 0.34304(6) 0.0341(5) Uani 1 1 d . . . . .
H7A H -0.2552 0.6924 0.3248 0.041 Uiso 1 1 calc R U . . .
C7A C -0.42880(17) 0.25307(14) 0.36940(9) 0.0278(6) Uani 1 1 d . . . . .
H3 H -0.4479 0.2086 0.3590 0.033 Uiso 1 1 calc R U . . .
O8A O -0.47755(13) 0.57431(11) 0.26706(7) 0.0386(5) Uani 1 1 d . . . . .
H8A H -0.4676 0.6044 0.2517 0.046 Uiso 1 1 calc R U . . .
C8A C -0.29886(18) 0.29417(15) 0.40200(8) 0.0298(6) Uani 1 1 d . . . . .
H4 H -0.3248 0.3297 0.4126 0.036 Uiso 1 1 calc R U . . .
C9A C -0.34185(17) 0.24817(14) 0.37825(9) 0.0283(6) Uani 1 1 d . . . . .
C10A C -0.30276(18) 0.19686(15) 0.36204(9) 0.0331(7) Uani 1 1 d . . . . .
C11A C -0.22343(19) 0.19275(16) 0.37017(11) 0.0406(8) Uani 1 1 d . . . . .
H11A H -0.1972 0.1580 0.3590 0.049 Uiso 1 1 calc R U . . .
C12A C -0.18272(19) 0.23924(17) 0.39446(11) 0.0429(8) Uani 1 1 d . . . . .
C13A C -0.21925(19) 0.29103(16) 0.41116(9) 0.0358(7) Uani 1 1 d . . . . .
C14A C -0.1744(2) 0.34143(17) 0.43802(10) 0.0394(8) Uani 1 1 d . . . . .
H14A H -0.1219 0.3225 0.4451 0.047 Uiso 1 1 calc R U . . .
C15A C -0.21348(18) 0.46133(16) 0.42023(9) 0.0328(7) Uani 1 1 d . . . . .
H15A H -0.2551 0.4550 0.4342 0.039 Uiso 1 1 calc R U . . .
C16A C -0.16473(18) 0.40780(16) 0.41757(9) 0.0344(7) Uani 1 1 d . . . . .
C17A C -0.10544(18) 0.41702(17) 0.39555(9) 0.0363(7) Uani 1 1 d . . . . .
C18A C -0.09423(18) 0.47876(18) 0.37899(9) 0.0371(7) Uani 1 1 d . . . . .
H18A H -0.0527 0.4849 0.3649 0.045 Uiso 1 1 calc R U . . .
C19A C -0.14329(18) 0.53126(16) 0.38301(9) 0.0339(7) Uani 1 1 d . . . . .
C20A C -0.20524(18) 0.52366(16) 0.40370(8) 0.0314(6) Uani 1 1 d . . . . .
C21A C -0.26273(19) 0.58002(15) 0.40615(9) 0.0323(7) Uani 1 1 d . . . . .
H21A H -0.2338 0.6229 0.4064 0.039 Uiso 1 1 calc R U . . .
C22A C -0.38492(17) 0.53834(14) 0.36508(9) 0.0289(6) Uani 1 1 d . . . . .
H22A H -0.3915 0.5091 0.3859 0.035 Uiso 1 1 calc R U . . .
C23A C -0.32178(18) 0.58056(14) 0.36978(9) 0.0290(6) Uani 1 1 d . . . . .
C24A C -0.31318(17) 0.62305(14) 0.33854(9) 0.0294(6) Uani 1 1 d . . . . .
C25A C -0.36501(18) 0.62181(14) 0.30454(9) 0.0310(6) Uani 1 1 d . . . . .
H25A H -0.3583 0.6506 0.2836 0.037 Uiso 1 1 calc R U . . .
C26A C -0.42693(17) 0.57830(15) 0.30114(9) 0.0306(6) Uani 1 1 d . . . . .
C27A C -0.43880(17) 0.53640(14) 0.33179(9) 0.0291(6) Uani 1 1 d . . . . .
C28A C -0.50814(17) 0.48977(15) 0.32783(10) 0.0323(7) Uani 1 1 d . . . . .
H28A H -0.5453 0.5070 0.3056 0.039 Uiso 1 1 calc R U . . .
C29A C -0.46528(18) 0.26628(15) 0.40601(9) 0.0315(6) Uani 1 1 d . . . . .
H29A H -0.4439 0.2343 0.4265 0.038 Uiso 1 1 calc R U . . .
H29B H -0.4513 0.3118 0.4156 0.038 Uiso 1 1 calc R U . . .
C30A C -0.5520(2) 0.25999(17) 0.39961(11) 0.0391(7) Uani 1 1 d . . . . .
H30A H -0.5737 0.2915 0.3790 0.047 Uiso 1 1 calc R U . . .
H30B H -0.5663 0.2142 0.3905 0.047 Uiso 1 1 calc R U . . .
C31A C -0.5866(3) 0.2743(2) 0.43627(13) 0.0570(11) Uani 1 1 d . . . . .
H31A H -0.5641 0.2443 0.4571 0.086 Uiso 1 1 calc R U . . .
H31B H -0.6420 0.2673 0.4311 0.086 Uiso 1 1 calc R U . . .
H31C H -0.5760 0.3207 0.4443 0.086 Uiso 1 1 calc R U . . .
C32A C -0.2065(2) 0.35002(19) 0.47620(10) 0.0447(8) Uani 1 1 d . . . . .
H32A H -0.1765 0.3847 0.4920 0.054 Uiso 1 1 calc R U . . .
H32B H -0.2599 0.3660 0.4703 0.054 Uiso 1 1 calc R U . . .
C33A C -0.2051(2) 0.2866(2) 0.49990(12) 0.0514(10) Uani 1 1 d . . . . .
H33A H -0.2289 0.2956 0.5234 0.062 Uiso 1 1 calc R U . . .
H33B H -0.2365 0.2524 0.4844 0.062 Uiso 1 1 calc R U . . .
C34A C -0.1264(3) 0.2586(3) 0.51229(17) 0.0787(17) Uani 1 1 d . . . . .
H34A H -0.1060 0.2417 0.4895 0.118 Uiso 1 1 calc R U . . .
H34B H -0.1291 0.2221 0.5308 0.118 Uiso 1 1 calc R U . . .
H34C H -0.0929 0.2939 0.5247 0.118 Uiso 1 1 calc R U . . .
C35A C -0.3008(2) 0.57897(17) 0.44322(9) 0.0378(7) Uani 1 1 d . . . . .
H35A H -0.3403 0.6143 0.4412 0.045 Uiso 1 1 calc R U . . .
H35B H -0.3267 0.5355 0.4448 0.045 Uiso 1 1 calc R U . . .
C36A C -0.2448(2) 0.58964(19) 0.48050(10) 0.0450(8) Uani 1 1 d . . . . .
H36A H -0.2065 0.5533 0.4832 0.054 Uiso 1 1 calc R U . . .
H36B H -0.2174 0.6323 0.4786 0.054 Uiso 1 1 calc R U . . .
C37A C -0.2840(3) 0.5911(3) 0.51633(12) 0.0680(13) Uani 1 1 d . . . . .
H37A H -0.3239 0.6254 0.5132 0.102 Uiso 1 1 calc R U . . .
H37B H -0.2464 0.6016 0.5392 0.102 Uiso 1 1 calc R U . . .
H37C H -0.3069 0.5474 0.5198 0.102 Uiso 1 1 calc R U . . .
C38A C -0.54832(19) 0.49326(16) 0.36398(11) 0.0380(7) Uani 1 1 d . . . . .
H38A H -0.5137 0.4752 0.3865 0.046 Uiso 1 1 calc R U . . .
H38B H -0.5585 0.5406 0.3696 0.046 Uiso 1 1 calc R U . . .
C39A C -0.6234(2) 0.4547(2) 0.35952(12) 0.0471(9) Uani 1 1 d . . . . .
H39A H -0.6550 0.4673 0.3347 0.056 Uiso 1 1 calc R U . . .
H39B H -0.6127 0.4063 0.3586 0.056 Uiso 1 1 calc R U . . .
C40A C -0.6674(3) 0.4691(3) 0.39293(18) 0.0871(18) Uani 1 1 d . . . . .
H40A H -0.6361 0.4569 0.4176 0.131 Uiso 1 1 calc R U . . .
H40B H -0.7147 0.4429 0.3896 0.131 Uiso 1 1 calc R U . . .
H40C H -0.6799 0.5168 0.3932 0.131 Uiso 1 1 calc R U . . .
O1B O 0.00604(13) 0.57417(11) 0.22937(6) 0.0349(5) Uani 1 1 d . . . . .
H1B H 0.0317 0.5971 0.2469 0.042 Uiso 1 1 calc R U . . .
C1B C 0.04642(16) 0.53721(13) 0.13242(8) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.0283 0.5084 0.1114 0.029 Uiso 1 1 calc R U . . .
O2B O 0.19500(12) 0.66151(11) 0.15695(6) 0.0326(5) Uani 1 1 d . . . . .
H2B H 0.1978 0.6916 0.1739 0.039 Uiso 1 1 calc R U . . .
C2B C 0.01069(16) 0.53521(13) 0.16533(8) 0.0250(6) Uani 1 1 d . . . . .
O3B O 0.30599(13) 0.59247(12) 0.13056(8) 0.0426(6) Uani 1 1 d . . . . .
H3B H 0.2699 0.6122 0.1390 0.051 Uiso 1 1 calc R U . . .
C3B C 0.03916(17) 0.57715(14) 0.19606(8) 0.0277(6) Uani 1 1 d . . . . .
O4B O 0.36644(17) 0.36836(16) 0.10549(12) 0.0697(9) Uani 1 1 d . . . . .
H4B H 0.3777 0.3585 0.0835 0.084 Uiso 1 1 calc R U . . .
C4B C 0.10010(17) 0.62006(14) 0.19365(8) 0.0279(6) Uani 1 1 d . . . . .
H6 H 0.1184 0.6486 0.2148 0.034 Uiso 1 1 calc R U . . .
O5B O 0.31451(16) 0.23808(14) 0.10733(9) 0.0538(7) Uani 1 1 d . . . . .
H5B H 0.3283 0.2738 0.0978 0.065 Uiso 1 1 calc R U . . .
C5B C 0.13398(16) 0.62092(14) 0.16017(8) 0.0263(6) Uani 1 1 d . . . . .
O6B O 0.10712(13) 0.15245(11) 0.16523(7) 0.0381(5) Uani 1 1 d . . . . .
H6B H 0.1435 0.1311 0.1778 0.046 Uiso 1 1 calc R U . . .
C6B C 0.10750(16) 0.57934(13) 0.12868(8) 0.0242(6) Uani 1 1 d . . . . .
O7B O 0.03373(13) 0.22388(10) 0.21494(6) 0.0343(5) Uani 1 1 d . . . . .
H7B H 0.0500 0.2016 0.1974 0.041 Uiso 1 1 calc R U . . .
C7B C 0.14696(16) 0.57905(14) 0.09272(8) 0.0265(6) Uani 1 1 d . . . . .
H7 H 0.1758 0.6220 0.0928 0.032 Uiso 1 1 calc R U . . .
O8B O -0.01082(14) 0.44485(11) 0.24884(6) 0.0361(5) Uani 1 1 d . . . . .
H8B H 0.0050 0.4260 0.2701 0.043 Uiso 1 1 calc R U . . .
C8B C 0.18792(18) 0.45975(15) 0.08031(9) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.1371 0.4520 0.0680 0.037 Uiso 1 1 calc R U . . .
C9B C 0.20572(17) 0.52304(15) 0.09542(8) 0.0293(6) Uani 1 1 d . . . . .
C10B C 0.28057(19) 0.53258(17) 0.11436(10) 0.0384(7) Uani 1 1 d . . . . .
C11B C 0.3337(2) 0.4818(2) 0.11727(12) 0.0480(9) Uani 1 1 d . . . . .
H11B H 0.3842 0.4895 0.1300 0.058 Uiso 1 1 calc R U . . .
C12B C 0.3135(2) 0.41963(19) 0.10165(13) 0.0486(9) Uani 1 1 d . . . . .
C13B C 0.23947(19) 0.40706(16) 0.08202(10) 0.0364(7) Uani 1 1 d . . . . .
C14B C 0.2184(2) 0.33958(17) 0.06319(10) 0.0401(8) Uani 1 1 d . . . . .
H14B H 0.2668 0.3204 0.0564 0.048 Uiso 1 1 calc R U . . .
C15B C 0.11446(19) 0.29096(15) 0.09839(9) 0.0316(6) Uani 1 1 d . . . . .
H15B H 0.0813 0.3243 0.0860 0.038 Uiso 1 1 calc R U . . .
C16B C 0.1899(2) 0.29038(16) 0.09133(9) 0.0364(7) Uani 1 1 d . . . . .
C17B C 0.2386(2) 0.24196(17) 0.11098(10) 0.0392(7) Uani 1 1 d . . . . .
C18B C 0.2107(2) 0.19523(16) 0.13486(10) 0.0388(7) Uani 1 1 d . . . . .
H18B H 0.2438 0.1618 0.1472 0.047 Uiso 1 1 calc R U . . .
C19B C 0.13506(19) 0.19695(15) 0.14086(9) 0.0328(7) Uani 1 1 d . . . . .
C20B C 0.08469(19) 0.24527(14) 0.12270(9) 0.0305(6) Uani 1 1 d . . . . .
C21B C 0.00234(18) 0.24966(14) 0.13033(9) 0.0296(6) Uani 1 1 d . . . . .
H21B H -0.0104 0.2056 0.1413 0.035 Uiso 1 1 calc R U . . .
C22B C -0.02443(16) 0.36829(14) 0.15248(8) 0.0265(6) Uani 1 1 d . . . . .
H22B H -0.0357 0.3800 0.1258 0.032 Uiso 1 1 calc R U . . .
C23B C -0.00390(16) 0.30218(14) 0.16162(8) 0.0268(6) Uani 1 1 d . . . . .
C24B C 0.01351(17) 0.28673(14) 0.20123(9) 0.0294(6) Uani 1 1 d . . . . .
C25B C 0.01200(18) 0.33525(15) 0.22933(9) 0.0312(6) Uani 1 1 d . . . . .
H25B H 0.0256 0.3240 0.2560 0.037 Uiso 1 1 calc R U . . .
C26B C -0.00932(17) 0.40037(15) 0.21891(9) 0.0293(6) Uani 1 1 d . . . . .
C27B C -0.02946(16) 0.41799(14) 0.17987(8) 0.0256(6) Uani 1 1 d . . . . .
C28B C -0.05653(16) 0.48853(14) 0.16836(8) 0.0269(6) Uani 1 1 d . . . . .
H28B H -0.0822 0.5059 0.1901 0.032 Uiso 1 1 calc R U . . .
C29B C 0.08945(17) 0.57769(14) 0.05483(8) 0.0282(6) Uani 1 1 d . . . . .
H29C H 0.0621 0.5344 0.0532 0.034 Uiso 1 1 calc R U . . .
H29D H 0.0512 0.6135 0.0560 0.034 Uiso 1 1 calc R U . . .
C30B C 0.1260(2) 0.58700(16) 0.01802(9) 0.0349(7) Uani 1 1 d . . . . .
H30C H 0.1517 0.6310 0.0190 0.042 Uiso 1 1 calc R U . . .
H30D H 0.1654 0.5522 0.0171 0.042 Uiso 1 1 calc R U . . .
C31B C 0.0681(3) 0.5829(2) -0.01868(10) 0.0515(10) Uani 1 1 d . . . . .
H31D H 0.0413 0.5400 -0.0194 0.077 Uiso 1 1 calc R U . . .
H31E H 0.0944 0.5868 -0.0415 0.077 Uiso 1 1 calc R U . . .
H31F H 0.0311 0.6194 -0.0188 0.077 Uiso 1 1 calc R U . . .
C32B C 0.1640(2) 0.34581(17) 0.02497(10) 0.0429(8) Uani 1 1 d . . . . .
H32C H 0.1161 0.3673 0.0300 0.051 Uiso 1 1 calc R U . . .
H32D H 0.1512 0.3006 0.0144 0.051 Uiso 1 1 calc R U . . .
C33B C 0.1989(3) 0.38691(19) -0.00529(11) 0.0492(9) Uani 1 1 d . . . . .
H33C H 0.2087 0.4328 0.0048 0.059 Uiso 1 1 calc R U . . .
H33D H 0.2486 0.3670 -0.0088 0.059 Uiso 1 1 calc R U . . .
C34B C 0.1495(4) 0.3903(3) -0.04361(13) 0.0752(15) Uani 1 1 d . . . . .
H34D H 0.1396 0.3450 -0.0538 0.113 Uiso 1 1 calc R U . . .
H34E H 0.1752 0.4163 -0.0617 0.113 Uiso 1 1 calc R U . . .
H34F H 0.1010 0.4118 -0.0406 0.113 Uiso 1 1 calc R U . . .
C35B C -0.05418(18) 0.26025(15) 0.09286(9) 0.0316(6) Uani 1 1 d . . . . .
H35C H -0.0447 0.3047 0.0821 0.038 Uiso 1 1 calc R U . . .
H35D H -0.0440 0.2263 0.0735 0.038 Uiso 1 1 calc R U . . .
C36B C -0.1378(2) 0.25588(17) 0.09813(10) 0.0381(7) Uani 1 1 d . . . . .
H36C H -0.1477 0.2884 0.1183 0.046 Uiso 1 1 calc R U . . .
H36D H -0.1482 0.2107 0.1076 0.046 Uiso 1 1 calc R U . . .
C37B C -0.1923(2) 0.2698(2) 0.06088(12) 0.0534(10) Uani 1 1 d . . . . .
H37D H -0.1861 0.3161 0.0528 0.080 Uiso 1 1 calc R U . . .
H37E H -0.2450 0.2626 0.0655 0.080 Uiso 1 1 calc R U . . .
H37F H -0.1808 0.2395 0.0404 0.080 Uiso 1 1 calc R U . . .
C38B C -0.11599(16) 0.49151(15) 0.13155(9) 0.0291(6) Uani 1 1 d . . . . .
H38C H -0.1295 0.5388 0.1259 0.035 Uiso 1 1 calc R U . . .
H38D H -0.0926 0.4739 0.1094 0.035 Uiso 1 1 calc R U . . .
C39B C -0.18914(18) 0.45250(17) 0.13422(11) 0.0386(7) Uani 1 1 d . . . . .
H39C H -0.1773 0.4042 0.1357 0.046 Uiso 1 1 calc R U . . .
H39D H -0.2090 0.4653 0.1584 0.046 Uiso 1 1 calc R U . . .
C40B C -0.2497(2) 0.4655(2) 0.09982(15) 0.0667(13) Uani 1 1 d . . . . .
H40D H -0.2632 0.5130 0.0990 0.100 Uiso 1 1 calc R U . . .
H40E H -0.2951 0.4388 0.1023 0.100 Uiso 1 1 calc R U . . .
H40F H -0.2302 0.4531 0.0758 0.100 Uiso 1 1 calc R U . . .
N1C N -0.24060(16) 0.25715(13) 0.21070(8) 0.0354(6) Uani 1 1 d . . . . .
C1C C -0.28200(18) 0.24929(15) 0.23973(10) 0.0353(7) Uani 1 1 d . . . . .
H1C H -0.3176 0.2135 0.2382 0.042 Uiso 1 1 calc R U . . .
N2C N -0.22742(17) 0.57788(13) 0.20965(9) 0.0401(7) Uani 1 1 d . . . . .
C2C C -0.27547(18) 0.29030(15) 0.27148(9) 0.0324(7) Uani 1 1 d . . . . .
H2C H -0.3056 0.2824 0.2915 0.039 Uiso 1 1 calc R U . . .
C3C C -0.22464(17) 0.34359(15) 0.27436(9) 0.0288(6) Uani 1 1 d . . . . .
C4C C -0.18284(18) 0.35246(15) 0.24416(9) 0.0335(7) Uani 1 1 d . . . . .
H4C H -0.1481 0.3887 0.2446 0.040 Uiso 1 1 calc R U . . .
C5C C -0.19180(19) 0.30836(16) 0.21335(10) 0.0364(7) Uani 1 1 d . . . . .
H5C H -0.1619 0.3147 0.1931 0.044 Uiso 1 1 calc R U . . .
C6C C -0.2169(2) 0.38981(17) 0.30858(9) 0.0367(7) Uani 1 1 d . . . . .
H6C1 H -0.1643 0.4077 0.3133 0.044 Uiso 1 1 calc R U . . .
H6C2 H -0.2257 0.3644 0.3320 0.044 Uiso 1 1 calc R U . . .
C7C C -0.2740(2) 0.44850(17) 0.30229(10) 0.0381(7) Uani 1 1 d . . . . .
H7C1 H -0.3265 0.4305 0.2962 0.046 Uiso 1 1 calc R U . . .
H7C2 H -0.2710 0.4745 0.3267 0.046 Uiso 1 1 calc R U . . .
C8C C -0.17878(19) 0.57167(15) 0.24280(11) 0.0374(7) Uani 1 1 d . . . . .
H8C H -0.1326 0.5965 0.2454 0.045 Uiso 1 1 calc R U . . .
C9C C -0.19166(18) 0.53162(16) 0.27316(10) 0.0360(7) Uani 1 1 d . . . . .
H9C H -0.1552 0.5294 0.2961 0.043 Uiso 1 1 calc R U . . .
C10C C -0.25897(18) 0.49412(15) 0.27012(10) 0.0336(7) Uani 1 1 d . . . . .
C11C C -0.30926(19) 0.50044(17) 0.23588(10) 0.0386(7) Uani 1 1 d . . . . .
H11C H -0.3557 0.4759 0.2323 0.046 Uiso 1 1 calc R U . . .
C12C C -0.2919(2) 0.54243(18) 0.20679(11) 0.0426(8) Uani 1 1 d . . . . .
H12C H -0.3277 0.5462 0.1837 0.051 Uiso 1 1 calc R U . . .
N1D N 0.29729(16) 0.57837(13) 0.28558(8) 0.0392(6) Uani 1 1 d . . . . .
C1D C 0.2337(2) 0.54412(18) 0.28919(10) 0.0411(8) Uani 1 1 d . . . . .
H1D H 0.2114 0.5500 0.3122 0.049 Uiso 1 1 calc R U . . .
N2D N 0.28344(15) 0.25433(13) 0.28882(8) 0.0345(6) Uani 1 1 d . . . . .
C2D C 0.19906(19) 0.50063(17) 0.26114(10) 0.0375(7) Uani 1 1 d . . . . .
H2D H 0.1541 0.4773 0.2651 0.045 Uiso 1 1 calc R U . . .
C3D C 0.23020(17) 0.49133(15) 0.22725(9) 0.0315(7) Uani 1 1 d . . . . .
C4D C 0.29645(18) 0.52728(15) 0.22364(10) 0.0343(7) Uani 1 1 d . . . . .
H4D H 0.3200 0.5227 0.2009 0.041 Uiso 1 1 calc R U . . .
C5D C 0.32737(18) 0.56929(15) 0.25299(10) 0.0355(7) Uani 1 1 d . . . . .
H5D H 0.3725 0.5931 0.2499 0.043 Uiso 1 1 calc R U . . .
C6D C 0.19564(19) 0.44406(16) 0.19579(9) 0.0366(7) Uani 1 1 d . . . . .
H6D1 H 0.1838 0.4689 0.1710 0.044 Uiso 1 1 calc R U . . .
H6D2 H 0.1470 0.4264 0.2026 0.044 Uiso 1 1 calc R U . . .
C7D C 0.2489(2) 0.38517(16) 0.18997(9) 0.0366(7) Uani 1 1 d . . . . .
H7D1 H 0.2263 0.3591 0.1669 0.044 Uiso 1 1 calc R U . . .
H7D2 H 0.2987 0.4028 0.1848 0.044 Uiso 1 1 calc R U . . .
C8D C 0.22326(19) 0.24809(15) 0.26102(10) 0.0363(7) Uani 1 1 d . . . . .
H8D H 0.1872 0.2138 0.2636 0.044 Uiso 1 1 calc R U . . .
C9D C 0.21100(18) 0.28868(16) 0.22907(10) 0.0350(7) Uani 1 1 d . . . . .
H9D H 0.1677 0.2818 0.2099 0.042 Uiso 1 1 calc R U . . .
C10D C 0.26172(17) 0.33974(14) 0.22472(9) 0.0291(6) Uani 1 1 d . . . . .
C11D C 0.32356(18) 0.34713(16) 0.25366(10) 0.0354(7) Uani 1 1 d . . . . .
H11D H 0.3595 0.3819 0.2522 0.042 Uiso 1 1 calc R U . . .
C12D C 0.33256(19) 0.30375(17) 0.28465(10) 0.0386(7) Uani 1 1 d . . . . .
H12D H 0.3758 0.3091 0.3041 0.046 Uiso 1 1 calc R U . . .
N1E N 0.4258(3) 0.7757(3) -0.00349(16) 0.0879(14) Uani 1 1 d . . . . .
C1E C 0.4377(4) 0.8143(4) 0.02788(18) 0.0907(18) Uani 1 1 d . . . . .
H1E H 0.4343 0.7949 0.0525 0.109 Uiso 1 1 calc R U . . .
C2E C 0.4544(4) 0.8801(4) 0.02634(19) 0.098(2) Uani 1 1 d . . . . .
H2E H 0.4645 0.9049 0.0499 0.117 Uiso 1 1 calc R U . . .
C3E C 0.4571(4) 0.9122(3) -0.00853(19) 0.0921(19) Uani 1 1 d . . . . .
C4E C 0.4458(3) 0.8715(3) -0.04190(17) 0.0820(17) Uani 1 1 d . . . . .
H4E H 0.4493 0.8901 -0.0667 0.098 Uiso 1 1 calc R U . . .
C5E C 0.4298(3) 0.8051(3) -0.03853(19) 0.0839(16) Uani 1 1 d . . . . .
H5E H 0.4212 0.7786 -0.0614 0.101 Uiso 1 1 calc R U . . .
C6E C 0.4710(5) 0.9863(4) -0.0117(3) 0.139(4) Uani 1 1 d . . . . .
H6E1 H 0.4786 0.9957 -0.0388 0.166 Uiso 1 1 calc R U . . .
H6E2 H 0.4237 1.0097 -0.0073 0.166 Uiso 1 1 calc R U . . .
O1F O 0.4219(3) 0.13437(18) 0.21079(9) 0.0789(10) Uani 1 1 d . . . . .
H1F H 0.4206 0.1122 0.1902 0.095 Uiso 1 1 calc R U . . .
C1F C 0.4215(3) 0.2040(2) 0.20196(14) 0.0712(14) Uani 1 1 d . . . . .
H1F1 H 0.4248 0.2303 0.2263 0.085 Uiso 1 1 calc R U . . .
H1F2 H 0.3734 0.2159 0.1851 0.085 Uiso 1 1 calc R U . . .
C2F C 0.4873(7) 0.2196(6) 0.1819(2) 0.188(6) Uani 1 1 d . . . . .
H2F1 H 0.5345 0.2039 0.1976 0.282 Uiso 1 1 calc R U . . .
H2F2 H 0.4903 0.2680 0.1782 0.282 Uiso 1 1 calc R U . . .
H2F3 H 0.4808 0.1974 0.1565 0.282 Uiso 1 1 calc R U . . .
O1G O 0.3925(3) 0.0554(2) 0.14639(10) 0.0934(13) Uani 1 1 d . . . . .
H1G H 0.3976 0.0137 0.1464 0.112 Uiso 1 1 calc R U . . .
C1G C 0.4015(3) 0.0809(3) 0.10947(14) 0.0694(12) Uani 1 1 d . . . . .
H1G1 H 0.4515 0.0662 0.1030 0.083 Uiso 1 1 calc R U . . .
H1G2 H 0.4019 0.1303 0.1106 0.083 Uiso 1 1 calc R U . . .
C2G C 0.3424(6) 0.0598(5) 0.07917(19) 0.125(3) Uani 1 1 d . . . . .
H2G1 H 0.3598 0.0205 0.0661 0.187 Uiso 1 1 calc R U . . .
H2G2 H 0.3306 0.0960 0.0603 0.187 Uiso 1 1 calc R U . . .
H2G3 H 0.2965 0.0483 0.0904 0.187 Uiso 1 1 calc R U . . .
O1H O 0.4288(7) -0.0618(6) 0.1731(3) 0.121(3) Uiso 0.5 1 d . . P C 2
C1H C 0.3584(7) -0.1239(5) 0.1613(3) 0.153(4) Uani 1 1 d . . . . .
O2H O 0.4100(4) -0.0865(4) 0.1352(2) 0.0729(17) Uiso 0.5 1 d . . P C 1
C2H C 0.3326(8) -0.1818(7) 0.1298(3) 0.171(4) Uani 1 1 d . . . . .
O1I O 0.4090(5) 0.6474(4) 0.0175(2) 0.161(2) Uiso 1 1 d . . . . .
C1I C 0.3536(9) 0.6084(8) -0.0051(4) 0.100(4) Uiso 0.5 1 d . . P D 1
C2I C 0.3510(9) 0.5349(8) 0.0141(4) 0.106(4) Uiso 0.5 1 d . . P D 1
C3I C 0.3397(10) 0.6385(9) 0.0266(5) 0.116(5) Uiso 0.5 1 d . . P D 2
C4I C 0.3216(11) 0.6859(10) 0.0496(6) 0.133(6) Uiso 0.5 1 d . . P D 2
O1J O -0.4876(10) 0.4537(14) 0.5381(6) 0.135(9) Uani 0.25 1 d . . P E 1
C1J C -0.4723(12) 0.3993(9) 0.5276(7) 0.071(5) Uani 0.25 1 d . . P E 1
O2J O -0.4206(6) 0.4242(5) 0.4635(2) 0.048(3) Uani 0.25 1 d . . P E 2
C2J C -0.4120(10) 0.3819(12) 0.4982(5) 0.072(6) Uani 0.25 1 d . . P E 2
C3J C -0.4040(11) 0.3734(9) 0.5262(5) 0.130(6) Uani 0.5 1 d . . P . .
O1K O -0.0303(7) 0.1224(6) 0.4194(4) 0.135(4) Uiso 0.5 1 d D . P F 1
C1K C -0.0745(7) 0.0723(6) 0.4345(4) 0.081(3) Uiso 0.5 1 d D . P F 1
O2K O -0.0504(4) 0.1169(3) 0.37870(18) 0.0636(15) Uiso 0.5 1 d D . P G 2
C3K C -0.0579(9) 0.0580(7) 0.3988(4) 0.104(4) Uiso 0.5 1 d D . P G 2
C4K C -0.042(4) 0.052(3) 0.4416(7) 0.46(5) Uiso 0.5 1 d D . P G 2
O1L O -0.4944(6) 0.3895(5) 0.1154(3) 0.113(3) Uiso 0.5 1 d . . P H 1
C1L C -0.4293(8) 0.3472(7) 0.1187(4) 0.093(3) Uiso 0.5 1 d . . P H 1
O2L O -0.4813(12) 0.4623(10) 0.1754(6) 0.206(7) Uiso 0.5 1 d . . P I 2
C3L C -0.5056(4) 0.3998(3) 0.16587(19) 0.0365(14) Uiso 0.5 1 d . . P I 2
C4L C -0.4266(7) 0.3852(6) 0.1592(4) 0.084(3) Uiso 0.5 1 d . . P I 2
O1M O -0.0554(3) 0.14108(19) 0.29329(11) 0.0878(11) Uani 1 1 d . . . . .
C1M C -0.0192(8) 0.1785(8) 0.2787(4) 0.029(3) Uiso 0.2 1 d . . P J 2
C2M C -0.0130(8) 0.2494(4) 0.31877(18) 0.164(5) Uani 1 1 d . . . . .
C3M C -0.0710(3) 0.2111(2) 0.29482(14) 0.0466(10) Uiso 0.8 1 d . . P J 1
C2K C -0.1057(16) 0.0787(15) 0.4706(7) 0.194(10) Uiso 0.5 1 d D . P F 1
C2L C -0.3744(13) 0.3598(12) 0.1598(6) 0.075(5) Uiso 0.25 1 d . . P H 1
C1 C -0.3752(12) 0.3174(11) 0.1272(6) 0.071(5) Uiso 0.25 1 d . . P H 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C3A O1A H1A 109.5 .
C6A C1A C2A 124.0(3) .
C6A C1A H1 118.0 .
C2A C1A H1 118.0 .
C5A O2A H2A 109.5 .
C1A C2A C3A 116.7(3) .
C1A C2A C28A 121.7(3) .
C3A C2A C28A 121.6(3) .
C10A O3A H3A 109.5 .
C4A C3A O1A 116.2(3) .
C4A C3A C2A 121.2(3) .
O1A C3A C2A 122.6(3) .
C12A O4A H4A 109.5 .
C3A C4A C5A 120.3(3) .
C3A C4A H2 119.9 .
C5A C4A H2 119.9 .
C17A O5A H5A 109.5 .
O2A C5A C4A 115.4(3) .
O2A C5A C6A 123.8(3) .
C4A C5A C6A 120.8(3) .
C19A O6A H6A 109.5 .
C1A C6A C5A 116.9(3) .
C1A C6A C7A 121.5(3) .
C5A C6A C7A 121.7(3) .
C24A O7A H7A 109.5 .
C9A C7A C29A 112.3(2) .
C9A C7A C6A 109.7(2) .
C29A C7A C6A 113.5(2) .
C9A C7A H3 107.0 .
C29A C7A H3 107.0 .
C6A C7A H3 107.0 .
C26A O8A H8A 109.5 .
C9A C8A C13A 123.5(3) .
C9A C8A H4 118.3 .
C13A C8A H4 118.3 .
C8A C9A C10A 117.8(3) .
C8A C9A C7A 121.7(3) .
C10A C9A C7A 120.5(3) .
O3A C10A C11A 121.3(3) .
O3A C10A C9A 118.5(3) .
C11A C10A C9A 120.3(3) .
C12A C11A C10A 120.1(3) .
C12A C11A H11A 119.9 .
C10A C11A H11A 119.9 .
O4A C12A C11A 120.7(3) .
O4A C12A C13A 117.8(3) .
C11A C12A C13A 121.5(3) .
C12A C13A C8A 116.9(3) .
C12A C13A C14A 121.2(3) .
C8A C13A C14A 121.9(3) .
C13A C14A C32A 112.4(3) .
C13A C14A C16A 112.1(3) .
C32A C14A C16A 112.8(3) .
C13A C14A H14A 106.3 .
C32A C14A H14A 106.3 .
C16A C14A H14A 106.3 .
C16A C15A C20A 124.2(3) .
C16A C15A H15A 117.9 .
C20A C15A H15A 117.9 .
C15A C16A C17A 117.3(3) .
C15A C16A C14A 121.8(3) .
C17A C16A C14A 120.9(3) .
O5A C17A C18A 116.1(3) .
O5A C17A C16A 123.4(3) .
C18A C17A C16A 120.5(3) .
C19A C18A C17A 120.3(3) .
C19A C18A H18A 119.9 .
C17A C18A H18A 119.9 .
O6A C19A C18A 115.2(3) .
O6A C19A C20A 123.6(3) .
C18A C19A C20A 121.2(3) .
C15A C20A C19A 116.5(3) .
C15A C20A C21A 121.9(3) .
C19A C20A C21A 121.6(3) .
C23A C21A C20A 109.9(2) .
C23A C21A C35A 111.4(3) .
C20A C21A C35A 114.4(3) .
C23A C21A H21A 106.9 .
C20A C21A H21A 106.9 .
C35A C21A H21A 106.9 .
C27A C22A C23A 123.8(3) .
C27A C22A H22A 118.1 .
C23A C22A H22A 118.1 .
C22A C23A C24A 117.0(3) .
C22A C23A C21A 122.4(3) .
C24A C23A C21A 120.6(3) .
O7A C24A C25A 121.9(3) .
O7A C24A C23A 117.1(3) .
C25A C24A C23A 121.0(3) .
C24A C25A C26A 119.9(3) .
C24A C25A H25A 120.1 .
C26A C25A H25A 120.1 .
O8A C26A C25A 120.9(3) .
O8A C26A C27A 118.0(3) .
C25A C26A C27A 121.1(3) .
C22A C27A C26A 117.2(3) .
C22A C27A C28A 122.3(3) .
C26A C27A C28A 120.4(3) .
C2A C28A C27A 111.7(2) .
C2A C28A C38A 113.6(2) .
C27A C28A C38A 111.1(3) .
C2A C28A H28A 106.6 .
C27A C28A H28A 106.6 .
C38A C28A H28A 106.6 .
C30A C29A C7A 113.8(3) .
C30A C29A H29A 108.8 .
C7A C29A H29A 108.8 .
C30A C29A H29B 108.8 .
C7A C29A H29B 108.8 .
H29A C29A H29B 107.7 .
C31A C30A C29A 112.5(3) .
C31A C30A H30A 109.1 .
C29A C30A H30A 109.1 .
C31A C30A H30B 109.1 .
C29A C30A H30B 109.1 .
H30A C30A H30B 107.8 .
C30A C31A H31A 109.5 .
C30A C31A H31B 109.5 .
H31A C31A H31B 109.5 .
C30A C31A H31C 109.5 .
H31A C31A H31C 109.5 .
H31B C31A H31C 109.5 .
C33A C32A C14A 113.6(3) .
C33A C32A H32A 108.9 .
C14A C32A H32A 108.9 .
C33A C32A H32B 108.9 .
C14A C32A H32B 108.9 .
H32A C32A H32B 107.7 .
C34A C33A C32A 114.2(3) .
C34A C33A H33A 108.7 .
C32A C33A H33A 108.7 .
C34A C33A H33B 108.7 .
C32A C33A H33B 108.7 .
H33A C33A H33B 107.6 .
C33A C34A H34A 109.5 .
C33A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
C33A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
C36A C35A C21A 113.6(3) .
C36A C35A H35A 108.9 .
C21A C35A H35A 108.9 .
C36A C35A H35B 108.9 .
C21A C35A H35B 108.9 .
H35A C35A H35B 107.7 .
C37A C36A C35A 112.5(3) .
C37A C36A H36A 109.1 .
C35A C36A H36A 109.1 .
C37A C36A H36B 109.1 .
C35A C36A H36B 109.1 .
H36A C36A H36B 107.8 .
C36A C37A H37A 109.5 .
C36A C37A H37B 109.5 .
H37A C37A H37B 109.5 .
C36A C37A H37C 109.5 .
H37A C37A H37C 109.5 .
H37B C37A H37C 109.5 .
C39A C38A C28A 113.3(3) .
C39A C38A H38A 108.9 .
C28A C38A H38A 108.9 .
C39A C38A H38B 108.9 .
C28A C38A H38B 108.9 .
H38A C38A H38B 107.7 .
C40A C39A C38A 111.3(4) .
C40A C39A H39A 109.4 .
C38A C39A H39A 109.4 .
C40A C39A H39B 109.4 .
C38A C39A H39B 109.4 .
H39A C39A H39B 108.0 .
C39A C40A H40A 109.5 .
C39A C40A H40B 109.5 .
H40A C40A H40B 109.5 .
C39A C40A H40C 109.5 .
H40A C40A H40C 109.5 .
H40B C40A H40C 109.5 .
C3B O1B H1B 109.5 .
C2B C1B C6B 123.3(3) .
C2B C1B H5 118.3 .
C6B C1B H5 118.3 .
C5B O2B H2B 109.5 .
C1B C2B C3B 117.2(3) .
C1B C2B C28B 121.9(2) .
C3B C2B C28B 120.9(3) .
C10B O3B H3B 109.5 .
O1B C3B C4B 120.6(3) .
O1B C3B C2B 118.0(3) .
C4B C3B C2B 121.5(3) .
C12B O4B H4B 109.5 .
C5B C4B C3B 119.6(3) .
C5B C4B H6 120.2 .
C3B C4B H6 120.2 .
C17B O5B H5B 109.5 .
O2B C5B C4B 121.3(3) .
O2B C5B C6B 117.8(3) .
C4B C5B C6B 120.9(3) .
C19B O6B H6B 109.5 .
C1B C6B C5B 117.6(3) .
C1B C6B C7B 122.1(2) .
C5B C6B C7B 120.3(2) .
C24B O7B H7B 109.5 .
C6B C7B C9B 110.2(2) .
C6B C7B C29B 112.2(2) .
C9B C7B C29B 113.5(2) .
C6B C7B H7 106.9 .
C9B C7B H7 106.9 .
C29B C7B H7 106.9 .
C26B O8B H8B 109.5 .
C9B C8B C13B 124.4(3) .
C9B C8B H8 117.8 .
C13B C8B H8 117.8 .
C8B C9B C10B 116.6(3) .
C8B C9B C7B 122.2(3) .
C10B C9B C7B 121.2(3) .
O3B C10B C11B 115.8(3) .
O3B C10B C9B 122.8(3) .
C11B C10B C9B 121.4(3) .
C10B C11B C12B 120.1(3) .
C10B C11B H11B 120.0 .
C12B C11B H11B 120.0 .
O4B C12B C11B 119.9(4) .
O4B C12B C13B 118.9(4) .
C11B C12B C13B 121.2(3) .
C8B C13B C12B 116.3(3) .
C8B C13B C14B 122.5(3) .
C12B C13B C14B 121.2(3) .
C13B C14B C16B 112.4(3) .
C13B C14B C32B 112.6(3) .
C16B C14B C32B 112.7(3) .
C13B C14B H14B 106.2 .
C16B C14B H14B 106.2 .
C32B C14B H14B 106.2 .
C16B C15B C20B 123.8(3) .
C16B C15B H15B 118.1 .
C20B C15B H15B 118.1 .
C15B C16B C17B 117.1(3) .
C15B C16B C14B 121.5(3) .
C17B C16B C14B 121.4(3) .
O5B C17B C18B 117.2(3) .
O5B C17B C16B 122.2(3) .
C18B C17B C16B 120.6(3) .
C19B C18B C17B 120.7(3) .
C19B C18B H18B 119.7 .
C17B C18B H18B 119.7 .
O6B C19B C18B 121.4(3) .
O6B C19B C20B 117.6(3) .
C18B C19B C20B 120.9(3) .
C15B C20B C19B 116.9(3) .
C15B C20B C21B 121.5(3) .
C19B C20B C21B 121.6(3) .
C20B C21B C23B 109.6(2) .
C20B C21B C35B 112.4(3) .
C23B C21B C35B 113.7(2) .
C20B C21B H21B 106.9 .
C23B C21B H21B 106.9 .
C35B C21B H21B 106.9 .
C27B C22B C23B 124.3(3) .
C27B C22B H22B 117.8 .
C23B C22B H22B 117.8 .
C22B C23B C24B 116.4(3) .
C22B C23B C21B 122.2(3) .
C24B C23B C21B 121.3(3) .
O7B C24B C25B 115.5(3) .
O7B C24B C23B 123.5(3) .
C25B C24B C23B 121.0(3) .
C24B C25B C26B 120.6(3) .
C24B C25B H25B 119.7 .
C26B C25B H25B 119.7 .
O8B C26B C25B 116.5(3) .
O8B C26B C27B 122.8(3) .
C25B C26B C27B 120.7(3) .
C22B C27B C26B 116.9(3) .
C22B C27B C28B 122.2(3) .
C26B C27B C28B 120.9(3) .
C27B C28B C2B 111.5(2) .
C27B C28B C38B 113.9(2) .
C2B C28B C38B 111.4(2) .
C27B C28B H28B 106.5 .
C2B C28B H28B 106.5 .
C38B C28B H28B 106.5 .
C30B C29B C7B 113.9(2) .
C30B C29B H29C 108.8 .
C7B C29B H29C 108.8 .
C30B C29B H29D 108.8 .
C7B C29B H29D 108.8 .
H29C C29B H29D 107.7 .
C31B C30B C29B 112.3(3) .
C31B C30B H30C 109.1 .
C29B C30B H30C 109.1 .
C31B C30B H30D 109.1 .
C29B C30B H30D 109.1 .
H30C C30B H30D 107.9 .
C30B C31B H31D 109.5 .
C30B C31B H31E 109.5 .
H31D C31B H31E 109.5 .
C30B C31B H31F 109.5 .
H31D C31B H31F 109.5 .
H31E C31B H31F 109.5 .
C14B C32B C33B 112.0(3) .
C14B C32B H32C 109.2 .
C33B C32B H32C 109.2 .
C14B C32B H32D 109.2 .
C33B C32B H32D 109.2 .
H32C C32B H32D 107.9 .
C34B C33B C32B 113.4(4) .
C34B C33B H33C 108.9 .
C32B C33B H33C 108.9 .
C34B C33B H33D 108.9 .
C32B C33B H33D 108.9 .
H33C C33B H33D 107.7 .
C33B C34B H34D 109.5 .
C33B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C33B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
C36B C35B C21B 114.5(3) .
C36B C35B H35C 108.6 .
C21B C35B H35C 108.6 .
C36B C35B H35D 108.6 .
C21B C35B H35D 108.6 .
H35C C35B H35D 107.6 .
C35B C36B C37B 113.2(3) .
C35B C36B H36C 108.9 .
C37B C36B H36C 108.9 .
C35B C36B H36D 108.9 .
C37B C36B H36D 108.9 .
H36C C36B H36D 107.8 .
C36B C37B H37D 109.5 .
C36B C37B H37E 109.5 .
H37D C37B H37E 109.5 .
C36B C37B H37F 109.5 .
H37D C37B H37F 109.5 .
H37E C37B H37F 109.5 .
C39B C38B C28B 114.4(3) .
C39B C38B H38C 108.7 .
C28B C38B H38C 108.7 .
C39B C38B H38D 108.7 .
C28B C38B H38D 108.7 .
H38C C38B H38D 107.6 .
C40B C39B C38B 112.0(3) .
C40B C39B H39C 109.2 .
C38B C39B H39C 109.2 .
C40B C39B H39D 109.2 .
C38B C39B H39D 109.2 .
H39C C39B H39D 107.9 .
C39B C40B H40D 109.5 .
C39B C40B H40E 109.5 .
H40D C40B H40E 109.5 .
C39B C40B H40F 109.5 .
H40D C40B H40F 109.5 .
H40E C40B H40F 109.5 .
C5C N1C C1C 117.2(3) .
N1C C1C C2C 123.1(3) .
N1C C1C H1C 118.4 .
C2C C1C H1C 118.4 .
C12C N2C C8C 116.7(3) .
C1C C2C C3C 119.8(3) .
C1C C2C H2C 120.1 .
C3C C2C H2C 120.1 .
C4C C3C C2C 117.2(3) .
C4C C3C C6C 121.9(3) .
C2C C3C C6C 120.9(3) .
C5C C4C C3C 119.6(3) .
C5C C4C H4C 120.2 .
C3C C4C H4C 120.2 .
N1C C5C C4C 123.0(3) .
N1C C5C H5C 118.5 .
C4C C5C H5C 118.5 .
C3C C6C C7C 112.1(3) .
C3C C6C H6C1 109.2 .
C7C C6C H6C1 109.2 .
C3C C6C H6C2 109.2 .
C7C C6C H6C2 109.2 .
H6C1 C6C H6C2 107.9 .
C10C C7C C6C 112.7(3) .
C10C C7C H7C1 109.1 .
C6C C7C H7C1 109.1 .
C10C C7C H7C2 109.1 .
C6C C7C H7C2 109.1 .
H7C1 C7C H7C2 107.8 .
N2C C8C C9C 123.9(3) .
N2C C8C H8C 118.0 .
C9C C8C H8C 118.0 .
C8C C9C C10C 119.5(3) .
C8C C9C H9C 120.3 .
C10C C9C H9C 120.3 .
C11C C10C C9C 116.7(3) .
C11C C10C C7C 122.4(3) .
C9C C10C C7C 120.9(3) .
C10C C11C C12C 120.0(3) .
C10C C11C H11C 120.0 .
C12C C11C H11C 120.0 .
N2C C12C C11C 123.2(3) .
N2C C12C H12C 118.4 .
C11C C12C H12C 118.4 .
C5D N1D C1D 117.1(3) .
N1D C1D C2D 123.3(3) .
N1D C1D H1D 118.4 .
C2D C1D H1D 118.4 .
C8D N2D C12D 116.9(3) .
C1D C2D C3D 119.6(3) .
C1D C2D H2D 120.2 .
C3D C2D H2D 120.2 .
C2D C3D C4D 116.8(3) .
C2D C3D C6D 122.1(3) .
C4D C3D C6D 121.0(3) .
C5D C4D C3D 119.8(3) .
C5D C4D H4D 120.1 .
C3D C4D H4D 120.1 .
N1D C5D C4D 123.3(3) .
N1D C5D H5D 118.3 .
C4D C5D H5D 118.3 .
C3D C6D C7D 112.7(3) .
C3D C6D H6D1 109.1 .
C7D C6D H6D1 109.1 .
C3D C6D H6D2 109.1 .
C7D C6D H6D2 109.1 .
H6D1 C6D H6D2 107.8 .
C10D C7D C6D 112.4(3) .
C10D C7D H7D1 109.1 .
C6D C7D H7D1 109.1 .
C10D C7D H7D2 109.1 .
C6D C7D H7D2 109.1 .
H7D1 C7D H7D2 107.9 .
N2D C8D C9D 123.1(3) .
N2D C8D H8D 118.4 .
C9D C8D H8D 118.4 .
C8D C9D C10D 120.0(3) .
C8D C9D H9D 120.0 .
C10D C9D H9D 120.0 .
C11D C10D C9D 117.2(3) .
C11D C10D C7D 122.1(3) .
C9D C10D C7D 120.7(3) .
C12D C11D C10D 119.4(3) .
C12D C11D H11D 120.3 .
C10D C11D H11D 120.3 .
N2D C12D C11D 123.3(3) .
N2D C12D H12D 118.3 .
C11D C12D H12D 118.3 .
C1E N1E C5E 117.3(6) .
N1E C1E C2E 123.0(6) .
N1E C1E H1E 118.5 .
C2E C1E H1E 118.5 .
C1E C2E C3E 121.6(7) .
C1E C2E H2E 119.2 .
C3E C2E H2E 119.2 .
C2E C3E C4E 115.8(6) .
C2E C3E C6E 123.3(7) .
C4E C3E C6E 120.9(6) .
C5E C4E C3E 119.9(6) .
C5E C4E H4E 120.1 .
C3E C4E H4E 120.1 .
N1E C5E C4E 122.3(6) .
N1E C5E H5E 118.8 .
C4E C5E H5E 118.8 .
C6E C6E C3E 118.7(8) 3_675
C6E C6E H6E1 107.6 3_675
C3E C6E H6E1 107.6 .
C6E C6E H6E2 107.6 3_675
C3E C6E H6E2 107.6 .
H6E1 C6E H6E2 107.1 .
C1F O1F H1F 109.5 .
O1F C1F C2F 109.3(7) .
O1F C1F H1F1 109.8 .
C2F C1F H1F1 109.8 .
O1F C1F H1F2 109.8 .
C2F C1F H1F2 109.8 .
H1F1 C1F H1F2 108.3 .
C1F C2F H2F1 109.5 .
C1F C2F H2F2 109.5 .
H2F1 C2F H2F2 109.5 .
C1F C2F H2F3 109.5 .
H2F1 C2F H2F3 109.5 .
H2F2 C2F H2F3 109.5 .
C1G O1G H1G 109.5 .
O1G C1G C2G 113.1(5) .
O1G C1G H1G1 109.0 .
C2G C1G H1G1 109.0 .
O1G C1G H1G2 109.0 .
C2G C1G H1G2 109.0 .
H1G1 C1G H1G2 107.8 .
C1G C2G H2G1 109.5 .
C1G C2G H2G2 109.5 .
H2G1 C2G H2G2 109.5 .
C1G C2G H2G3 109.5 .
H2G1 C2G H2G3 109.5 .
H2G2 C2G H2G3 109.5 .
O2H C1H C2H 94.7(9) .
C2H C1H O1H 141.6(11) .
O1I C1I C2I 109.7(11) .
C4I C3I O1I 111.5(17) .
O1J C1J C3J 128(2) .
C3J C2J O2J 155(3) .
O1K C1K C2K 124.0(15) .
O2K C3K C4K 124(3) .
C1 C1L O1L 168.9(17) .
C1 C1L C2L 58.4(15) .
O1L C1L C2L 110.6(13) .
O2L C3L C4L 87.0(11) .
O1M C1M C2M 97.7(10) .
O1M C3M C2M 114.7(6) .
C1 C2L C1L 43.0(11) .
C1L C1 C2L 78.5(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C3A 1.381(4) .
O1A H1A 0.8400 .
C1A C6A 1.392(4) .
C1A C2A 1.394(4) .
C1A H1 0.9500 .
O2A C5A 1.368(4) .
O2A H2A 0.8400 .
C2A C3A 1.395(5) .
C2A C28A 1.520(4) .
O3A C10A 1.364(4) .
O3A H3A 0.8400 .
C3A C4A 1.378(5) .
O4A C12A 1.380(4) .
O4A H4A 0.8400 .
C4A C5A 1.392(4) .
C4A H2 0.9500 .
O5A C17A 1.377(4) .
O5A H5A 0.8400 .
C5A C6A 1.395(4) .
O6A C19A 1.372(4) .
O6A H6A 0.8400 .
C6A C7A 1.532(4) .
O7A C24A 1.372(4) .
O7A H7A 0.8400 .
C7A C9A 1.528(4) .
C7A C29A 1.533(4) .
C7A H3 1.0000 .
O8A C26A 1.378(4) .
O8A H8A 0.8400 .
C8A C9A 1.387(4) .
C8A C13A 1.400(5) .
C8A H4 0.9500 .
C9A C10A 1.402(4) .
C10A C11A 1.393(5) .
C11A C12A 1.385(5) .
C11A H11A 0.9500 .
C12A C13A 1.393(5) .
C13A C14A 1.518(5) .
C14A C32A 1.528(5) .
C14A C16A 1.529(5) .
C14A H14A 1.0000 .
C15A C16A 1.388(5) .
C15A C20A 1.391(4) .
C15A H15A 0.9500 .
C16A C17A 1.399(5) .
C17A C18A 1.390(5) .
C18A C19A 1.384(5) .
C18A H18A 0.9500 .
C19A C20A 1.405(5) .
C20A C21A 1.530(5) .
C21A C23A 1.517(4) .
C21A C35A 1.539(4) .
C21A H21A 1.0000 .
C22A C27A 1.388(4) .
C22A C23A 1.392(4) .
C22A H22A 0.9500 .
C23A C24A 1.405(4) .
C24A C25A 1.386(5) .
C25A C26A 1.392(4) .
C25A H25A 0.9500 .
C26A C27A 1.396(4) .
C27A C28A 1.532(4) .
C28A C38A 1.534(5) .
C28A H28A 1.0000 .
C29A C30A 1.524(5) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C31A 1.520(5) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A C33A 1.512(5) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.504(6) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A C36A 1.526(5) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A C37A 1.512(5) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A C39A 1.525(5) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A C40A 1.518(6) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
O1B C3B 1.374(4) .
O1B H1B 0.8400 .
C1B C2B 1.387(4) .
C1B C6B 1.392(4) .
C1B H5 0.9500 .
O2B C5B 1.369(3) .
O2B H2B 0.8400 .
C2B C3B 1.394(4) .
C2B C28B 1.529(4) .
O3B C10B 1.372(4) .
O3B H3B 0.8400 .
C3B C4B 1.391(4) .
O4B C12B 1.383(4) .
O4B H4B 0.8400 .
C4B C5B 1.385(4) .
C4B H6 0.9500 .
O5B C17B 1.370(4) .
O5B H5B 0.8400 .
C5B C6B 1.400(4) .
O6B C19B 1.371(4) .
O6B H6B 0.8400 .
C6B C7B 1.519(4) .
O7B C24B 1.374(4) .
O7B H7B 0.8400 .
C7B C9B 1.523(4) .
C7B C29B 1.542(4) .
C7B H7 1.0000 .
O8B C26B 1.373(4) .
O8B H8B 0.8400 .
C8B C9B 1.390(4) .
C8B C13B 1.391(4) .
C8B H8 0.9500 .
C9B C10B 1.403(5) .
C10B C11B 1.378(5) .
C11B C12B 1.384(6) .
C11B H11B 0.9500 .
C12B C13B 1.408(5) .
C13B C14B 1.524(5) .
C14B C16B 1.525(5) .
C14B C32B 1.526(5) .
C14B H14B 1.0000 .
C15B C16B 1.394(5) .
C15B C20B 1.400(4) .
C15B H15B 0.9500 .
C16B C17B 1.405(5) .
C17B C18B 1.389(5) .
C18B C19B 1.385(5) .
C18B H18B 0.9500 .
C19B C20B 1.401(4) .
C20B C21B 1.522(5) .
C21B C23B 1.529(4) .
C21B C35B 1.536(4) .
C21B H21B 1.0000 .
C22B C27B 1.389(4) .
C22B C23B 1.397(4) .
C22B H22B 0.9500 .
C23B C24B 1.401(4) .
C24B C25B 1.381(4) .
C25B C26B 1.391(4) .
C25B H25B 0.9500 .
C26B C27B 1.397(4) .
C27B C28B 1.526(4) .
C28B C38B 1.534(4) .
C28B H28B 1.0000 .
C29B C30B 1.528(4) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C31B 1.517(5) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C32B C33B 1.535(5) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.483(6) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B C36B 1.520(5) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B C37B 1.522(5) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B C39B 1.527(4) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B C40B 1.506(5) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
N1C C5C 1.335(4) .
N1C C1C 1.341(4) .
C1C C2C 1.367(5) .
C1C H1C 0.9500 .
N2C C12C 1.336(5) .
N2C C8C 1.339(5) .
C2C C3C 1.390(4) .
C2C H2C 0.9500 .
C3C C4C 1.382(4) .
C3C C6C 1.498(4) .
C4C C5C 1.379(5) .
C4C H4C 0.9500 .
C5C H5C 0.9500 .
C6C C7C 1.544(5) .
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
C7C C10C 1.498(5) .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C8C C9C 1.371(5) .
C8C H8C 0.9500 .
C9C C10C 1.399(5) .
C9C H9C 0.9500 .
C10C C11C 1.383(5) .
C11C C12C 1.384(5) .
C11C H11C 0.9500 .
C12C H12C 0.9500 .
N1D C5D 1.333(5) .
N1D C1D 1.339(5) .
C1D C2D 1.382(5) .
C1D H1D 0.9500 .
N2D C8D 1.335(4) .
N2D C12D 1.339(4) .
C2D C3D 1.385(5) .
C2D H2D 0.9500 .
C3D C4D 1.397(5) .
C3D C6D 1.506(4) .
C4D C5D 1.372(5) .
C4D H4D 0.9500 .
C5D H5D 0.9500 .
C6D C7D 1.541(5) .
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C7D C10D 1.502(4) .
C7D H7D1 0.9900 .
C7D H7D2 0.9900 .
C8D C9D 1.368(5) .
C8D H8D 0.9500 .
C9D C10D 1.383(4) .
C9D H9D 0.9500 .
C10D C11D 1.381(4) .
C11D C12D 1.375(5) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
N1E C1E 1.329(8) .
N1E C5E 1.365(8) .
C1E C2E 1.353(9) .
C1E H1E 0.9500 .
C2E C3E 1.379(8) .
C2E H2E 0.9500 .
C3E C4E 1.408(9) .
C3E C6E 1.510(10) .
C4E C5E 1.368(9) .
C4E H4E 0.9500 .
C5E H5E 0.9500 .
C6E C6E 1.332(14) 3_675
C6E H6E1 0.9900 .
C6E H6E2 0.9900 .
O1F C1F 1.427(6) .
O1F H1F 0.8400 .
C1F C2F 1.477(10) .
C1F H1F1 0.9900 .
C1F H1F2 0.9900 .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
O1G C1G 1.412(6) .
O1G H1G 0.8400 .
C1G C2G 1.435(9) .
C1G H1G1 0.9900 .
C1G H1G2 0.9900 .
C2G H2G1 0.9800 .
C2G H2G2 0.9800 .
C2G H2G3 0.9800 .
O1H C1H 1.765(16) .
C1H O2H 1.569(14) .
C1H C2H 1.613(15) .
O1I C3I 1.324(18) .
O1I C1I 1.399(16) .
C1I C2I 1.62(2) .
C3I C4I 1.31(2) .
O1J C1J 1.19(3) .
C1J C3J 1.32(3) .
O2J C2J 1.463(19) .
C2J C3J 0.98(2) .
O1K C1K 1.420(13) .
C1K C2K 1.449(17) .
O2K C3K 1.387(13) .
C3K C4K 1.478(19) .
O1L C1L 1.420(17) .
C1L C1 1.13(2) .
C1L C2L 1.62(3) .
O2L C3L 1.35(2) .
C3L C4L 1.480(14) .
O1M C1M 1.150(16) .
O1M C3M 1.431(6) .
C1M C2M 1.980(17) .
C2M C3M 1.444(10) .
C2L C1 1.41(3) .
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_4
C6A C1A C2A C3A -2.9(4) .
C6A C1A C2A C28A 176.7(3) .
C1A C2A C3A C4A 2.5(4) .
C28A C2A C3A C4A -177.1(3) .
C1A C2A C3A O1A -178.9(3) .
C28A C2A C3A O1A 1.4(4) .
O1A C3A C4A C5A -179.0(3) .
C2A C3A C4A C5A -0.3(4) .
C3A C4A C5A O2A 178.5(3) .
C3A C4A C5A C6A -1.7(4) .
C2A C1A C6A C5A 1.1(4) .
C2A C1A C6A C7A 179.5(3) .
O2A C5A C6A C1A -178.8(3) .
C4A C5A C6A C1A 1.3(4) .
O2A C5A C6A C7A 2.7(4) .
C4A C5A C6A C7A -177.1(3) .
C1A C6A C7A C9A -95.0(3) .
C5A C6A C7A C9A 83.4(3) .
C1A C6A C7A C29A 31.5(4) .
C5A C6A C7A C29A -150.1(3) .
C13A C8A C9A C10A -1.4(4) .
C13A C8A C9A C7A 179.3(3) .
C29A C7A C9A C8A -46.0(4) .
C6A C7A C9A C8A 81.2(3) .
C29A C7A C9A C10A 134.7(3) .
C6A C7A C9A C10A -98.1(3) .
C8A C9A C10A O3A -178.2(3) .
C7A C9A C10A O3A 1.1(4) .
C8A C9A C10A C11A 0.6(4) .
C7A C9A C10A C11A 179.9(3) .
O3A C10A C11A C12A 179.0(3) .
C9A C10A C11A C12A 0.2(5) .
C10A C11A C12A O4A -178.2(3) .
C10A C11A C12A C13A -0.3(5) .
O4A C12A C13A C8A 177.5(3) .
C11A C12A C13A C8A -0.5(5) .
O4A C12A C13A C14A -2.6(5) .
C11A C12A C13A C14A 179.5(3) .
C9A C8A C13A C12A 1.4(5) .
C9A C8A C13A C14A -178.6(3) .
C12A C13A C14A C32A -129.5(3) .
C8A C13A C14A C32A 50.5(4) .
C12A C13A C14A C16A 102.2(4) .
C8A C13A C14A C16A -77.8(4) .
C20A C15A C16A C17A -2.5(4) .
C20A C15A C16A C14A 177.0(3) .
C13A C14A C16A C15A 96.0(4) .
C32A C14A C16A C15A -32.1(4) .
C13A C14A C16A C17A -84.6(4) .
C32A C14A C16A C17A 147.3(3) .
C15A C16A C17A O5A -176.6(3) .
C14A C16A C17A O5A 3.9(5) .
C15A C16A C17A C18A 3.4(4) .
C14A C16A C17A C18A -176.1(3) .
O5A C17A C18A C19A 177.8(3) .
C16A C17A C18A C19A -2.2(5) .
C17A C18A C19A O6A 179.3(3) .
C17A C18A C19A C20A -0.1(5) .
C16A C15A C20A C19A 0.3(4) .
C16A C15A C20A C21A 177.4(3) .
O6A C19A C20A C15A -178.3(3) .
C18A C19A C20A C15A 1.0(4) .
O6A C19A C20A C21A 4.6(4) .
C18A C19A C20A C21A -176.1(3) .
C15A C20A C21A C23A -95.0(3) .
C19A C20A C21A C23A 81.9(3) .
C15A C20A C21A C35A 31.2(4) .
C19A C20A C21A C35A -151.8(3) .
C27A C22A C23A C24A -0.2(4) .
C27A C22A C23A C21A -178.2(3) .
C20A C21A C23A C22A 82.2(3) .
C35A C21A C23A C22A -45.7(4) .
C20A C21A C23A C24A -95.8(3) .
C35A C21A C23A C24A 136.3(3) .
C22A C23A C24A O7A -179.8(2) .
C21A C23A C24A O7A -1.8(4) .
C22A C23A C24A C25A -0.9(4) .
C21A C23A C24A C25A 177.2(3) .
O7A C24A C25A C26A 179.3(3) .
C23A C24A C25A C26A 0.4(4) .
C24A C25A C26A O8A -177.4(3) .
C24A C25A C26A C27A 1.2(4) .
C23A C22A C27A C26A 1.8(4) .
C23A C22A C27A C28A -179.3(3) .
O8A C26A C27A C22A 176.4(3) .
C25A C26A C27A C22A -2.2(4) .
O8A C26A C27A C28A -2.5(4) .
C25A C26A C27A C28A 178.8(3) .
C1A C2A C28A C27A 93.6(3) .
C3A C2A C28A C27A -86.8(3) .
C1A C2A C28A C38A -33.1(4) .
C3A C2A C28A C38A 146.5(3) .
C22A C27A C28A C2A -80.6(4) .
C26A C27A C28A C2A 98.3(3) .
C22A C27A C28A C38A 47.5(4) .
C26A C27A C28A C38A -133.7(3) .
C9A C7A C29A C30A -170.4(2) .
C6A C7A C29A C30A 64.5(3) .
C7A C29A C30A C31A -179.2(3) .
C13A C14A C32A C33A 61.0(4) .
C16A C14A C32A C33A -171.1(3) .
C14A C32A C33A C34A 61.1(5) .
C23A C21A C35A C36A -170.7(3) .
C20A C21A C35A C36A 63.8(4) .
C21A C35A C36A C37A 177.7(3) .
C2A C28A C38A C39A -60.3(4) .
C27A C28A C38A C39A 172.6(3) .
C28A C38A C39A C40A -170.4(4) .
C6B C1B C2B C3B -1.1(4) .
C6B C1B C2B C28B 179.7(3) .
C1B C2B C3B O1B -177.9(2) .
C28B C2B C3B O1B 1.4(4) .
C1B C2B C3B C4B 1.0(4) .
C28B C2B C3B C4B -179.8(3) .
O1B C3B C4B C5B 178.2(3) .
C2B C3B C4B C5B -0.6(4) .
C3B C4B C5B O2B -178.7(3) .
C3B C4B C5B C6B 0.2(4) .
C2B C1B C6B C5B 0.7(4) .
C2B C1B C6B C7B 178.2(3) .
O2B C5B C6B C1B 178.7(2) .
C4B C5B C6B C1B -0.3(4) .
O2B C5B C6B C7B 1.2(4) .
C4B C5B C6B C7B -177.9(3) .
C1B C6B C7B C9B -82.6(3) .
C5B C6B C7B C9B 94.9(3) .
C1B C6B C7B C29B 44.9(3) .
C5B C6B C7B C29B -137.7(3) .
C13B C8B C9B C10B -1.6(4) .
C13B C8B C9B C7B 180.0(3) .
C6B C7B C9B C8B 91.8(3) .
C29B C7B C9B C8B -34.9(4) .
C6B C7B C9B C10B -86.5(3) .
C29B C7B C9B C10B 146.7(3) .
C8B C9B C10B O3B 179.9(3) .
C7B C9B C10B O3B -1.7(5) .
C8B C9B C10B C11B 0.8(5) .
C7B C9B C10B C11B 179.2(3) .
O3B C10B C11B C12B -179.7(3) .
C9B C10B C11B C12B -0.6(6) .
C10B C11B C12B O4B -178.4(4) .
C10B C11B C12B C13B 1.1(6) .
C9B C8B C13B C12B 2.1(5) .
C9B C8B C13B C14B -176.8(3) .
O4B C12B C13B C8B 177.7(3) .
C11B C12B C13B C8B -1.7(5) .
O4B C12B C13B C14B -3.4(5) .
C11B C12B C13B C14B 177.1(3) .
C8B C13B C14B C16B -92.7(4) .
C12B C13B C14B C16B 88.5(4) .
C8B C13B C14B C32B 35.9(4) .
C12B C13B C14B C32B -142.9(3) .
C20B C15B C16B C17B -2.0(5) .
C20B C15B C16B C14B 177.3(3) .
C13B C14B C16B C15B 82.6(4) .
C32B C14B C16B C15B -45.9(4) .
C13B C14B C16B C17B -98.1(4) .
C32B C14B C16B C17B 133.4(3) .
C15B C16B C17B O5B -177.8(3) .
C14B C16B C17B O5B 2.9(5) .
C15B C16B C17B C18B 2.9(5) .
C14B C16B C17B C18B -176.5(3) .
O5B C17B C18B C19B 178.3(3) .
C16B C17B C18B C19B -2.3(5) .
C17B C18B C19B O6B -178.0(3) .
C17B C18B C19B C20B 0.7(5) .
C16B C15B C20B C19B 0.5(4) .
C16B C15B C20B C21B 178.1(3) .
O6B C19B C20B C15B 179.0(3) .
C18B C19B C20B C15B 0.2(4) .
O6B C19B C20B C21B 1.4(4) .
C18B C19B C20B C21B -177.4(3) .
C15B C20B C21B C23B -81.3(3) .
C19B C20B C21B C23B 96.2(3) .
C15B C20B C21B C35B 46.2(4) .
C19B C20B C21B C35B -136.3(3) .
C27B C22B C23B C24B -1.0(4) .
C27B C22B C23B C21B -178.8(3) .
C20B C21B C23B C22B 94.3(3) .
C35B C21B C23B C22B -32.4(4) .
C20B C21B C23B C24B -83.4(3) .
C35B C21B C23B C24B 149.9(3) .
C22B C23B C24B O7B 179.2(3) .
C21B C23B C24B O7B -3.0(4) .
C22B C23B C24B C25B -1.5(4) .
C21B C23B C24B C25B 176.3(3) .
O7B C24B C25B C26B -178.6(3) .
C23B C24B C25B C26B 2.1(5) .
C24B C25B C26B O8B 178.6(3) .
C24B C25B C26B C27B -0.1(4) .
C23B C22B C27B C26B 2.8(4) .
C23B C22B C27B C28B -176.5(3) .
O8B C26B C27B C22B 179.2(3) .
C25B C26B C27B C22B -2.2(4) .
O8B C26B C27B C28B -1.5(4) .
C25B C26B C27B C28B 177.1(3) .
C22B C27B C28B C2B -94.8(3) .
C26B C27B C28B C2B 85.9(3) .
C22B C27B C28B C38B 32.2(4) .
C26B C27B C28B C38B -147.0(3) .
C1B C2B C28B C27B 81.7(3) .
C3B C2B C28B C27B -97.5(3) .
C1B C2B C28B C38B -46.8(3) .
C3B C2B C28B C38B 134.0(3) .
C6B C7B C29B C30B 172.1(2) .
C9B C7B C29B C30B -62.3(3) .
C7B C29B C30B C31B 178.0(3) .
C13B C14B C32B C33B 60.3(4) .
C16B C14B C32B C33B -171.2(3) .
C14B C32B C33B C34B 176.3(4) .
C20B C21B C35B C36B 172.4(2) .
C23B C21B C35B C36B -62.4(3) .
C21B C35B C36B C37B 177.3(3) .
C27B C28B C38B C39B 59.6(3) .
C2B C28B C38B C39B -173.2(2) .
C28B C38B C39B C40B 171.5(3) .
C5C N1C C1C C2C -0.9(5) .
N1C C1C C2C C3C 0.8(5) .
C1C C2C C3C C4C 0.3(4) .
C1C C2C C3C C6C 179.3(3) .
C2C C3C C4C C5C -1.2(5) .
C6C C3C C4C C5C 179.8(3) .
C1C N1C C5C C4C -0.1(5) .
C3C C4C C5C N1C 1.2(5) .
C4C C3C C6C C7C 90.6(4) .
C2C C3C C6C C7C -88.4(4) .
C3C C6C C7C C10C -65.4(4) .
C12C N2C C8C C9C 0.1(5) .
N2C C8C C9C C10C 0.3(5) .
C8C C9C C10C C11C -0.3(4) .
C8C C9C C10C C7C 178.4(3) .
C6C C7C C10C C11C 113.5(3) .
C6C C7C C10C C9C -65.2(4) .
C9C C10C C11C C12C -0.2(4) .
C7C C10C C11C C12C -178.8(3) .
C8C N2C C12C C11C -0.6(5) .
C10C C11C C12C N2C 0.6(5) .
C5D N1D C1D C2D 0.2(5) .
N1D C1D C2D C3D -0.3(5) .
C1D C2D C3D C4D 0.2(4) .
C1D C2D C3D C6D 179.3(3) .
C2D C3D C4D C5D 0.0(4) .
C6D C3D C4D C5D -179.1(3) .
C1D N1D C5D C4D 0.1(5) .
C3D C4D C5D N1D -0.2(5) .
C2D C3D C6D C7D -115.6(3) .
C4D C3D C6D C7D 63.5(4) .
C3D C6D C7D C10D 66.0(4) .
C12D N2D C8D C9D 0.9(5) .
N2D C8D C9D C10D -0.9(5) .
C8D C9D C10D C11D 0.0(5) .
C8D C9D C10D C7D -179.5(3) .
C6D C7D C10D C11D -94.0(4) .
C6D C7D C10D C9D 85.5(4) .
C9D C10D C11D C12D 1.0(5) .
C7D C10D C11D C12D -179.6(3) .
C8D N2D C12D C11D 0.0(5) .
C10D C11D C12D N2D -1.0(5) .
C5E N1E C1E C2E -1.1(9) .
N1E C1E C2E C3E 2.8(11) .
C1E C2E C3E C4E -3.5(10) .
C1E C2E C3E C6E 176.3(7) .
C2E C3E C4E C5E 2.9(8) .
C6E C3E C4E C5E -177.0(6) .
C1E N1E C5E C4E 0.4(8) .
C3E C4E C5E N1E -1.4(8) .
C2E C3E C6E C6E 48.5(18) 3_675
C4E C3E C6E C6E -131.6(13) 3_675
O1L C1L C2L C1 178(2) .
O1L C1L C1 C2L -8(10) .
