#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/49/4024956.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_4024956
loop_
_publ_author_name
'Roymon Joseph'
'Balaji Ramanujam'
'Amitabha Acharya'
'Chebrolu P. Rao'
_publ_contact_author_address
;Department of Chemistry,
Indian Insitute of Technology Bombay,
Powai, Mumbai,
Maharashtra,
India 400 076
;
_publ_contact_author_email       roymon@chem.iitb.ac.in,cprao@iitb.ac.in
_publ_contact_author_fax         +91-22-25723480
_publ_contact_author_name        'Roymon Joseph, Chebrolu Pulla Rao'
_publ_contact_author_phone       +91-22-25767162
_publ_section_title
;
Lower Rim 1,3-Di{bis(2-picolyl)}amide Derivative of Calix[4]arene (L) as
Ratiometric Primary Sensor toward Ag+ and the Complex of Ag+ as Secondary
Sensor toward Cys: Experimental, Computational, and Microscopy Studies and
INHIBIT Logic Gate Properties of L
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8181
_journal_page_last               8190
_journal_paper_doi               10.1021/jo901676s
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C74 H89 N6 O8'
_chemical_formula_weight         1190.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.044(14)
_cell_angle_beta                 91.322(14)
_cell_angle_gamma                95.205(16)
_cell_formula_units_Z            2
_cell_length_a                   12.081(3)
_cell_length_b                   12.384(2)
_cell_length_c                   23.637(3)
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6975
_cell_measurement_theta_min      3.0776
_cell_volume                     3397.1(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31825
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2961
_reflns_number_gt                5136
_reflns_number_total             11880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901676s_si_002.cif
_cod_data_source_block           L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9182(3) 0.2928(3) 0.80554(15) 0.0410(9) Uani 1 1 d . . .
O2 O 0.9631(3) 0.0408(4) 0.8300(2) 0.0682(13) Uani 1 1 d . . .
O3 O 0.9422(3) 0.5219(3) 0.80276(15) 0.0386(9) Uani 1 1 d . . .
O4 O 0.7269(3) 0.6210(3) 0.82885(13) 0.0355(8) Uani 1 1 d . . .
O5 O 0.6551(4) 0.5465(3) 0.91538(17) 0.0667(12) Uani 1 1 d . . .
O6 O 0.6920(3) 0.3874(3) 0.79890(14) 0.0336(8) Uani 1 1 d . . .
N1 N 0.5828(4) 0.7045(4) 0.96338(18) 0.0568(14) Uani 1 1 d . . .
N2 N 0.6975(4) 0.7854(4) 1.0691(2) 0.0510(12) Uani 1 1 d . . .
N3 N 0.4082(5) 0.7154(6) 0.8832(2) 0.106(3) Uani 1 1 d . . .
N4 N 0.8505(4) 0.1560(4) 0.8876(2) 0.0510(13) Uani 1 1 d . . .
N5 N 0.5964(4) 0.0542(4) 0.8963(2) 0.0559(13) Uani 1 1 d . . .
C1 C 0.9118(4) 0.2596(4) 0.7443(2) 0.0362(12) Uani 1 1 d . . .
C2 C 0.8159(4) 0.1981(4) 0.7153(2) 0.0316(11) Uani 1 1 d . . .
C3 C 0.8106(4) 0.1721(4) 0.6552(2) 0.0400(13) Uani 1 1 d . . .
H3 H 0.7458 0.1291 0.6348 0.048 Uiso 1 1 calc R . .
C4 C 0.8944(4) 0.2051(5) 0.6229(2) 0.0493(15) Uani 1 1 d . . .
C5 C 0.9870(4) 0.2674(5) 0.6530(3) 0.0494(15) Uani 1 1 d . . .
H5 H 1.0449 0.2930 0.6316 0.059 Uiso 1 1 calc R . .
C6 C 0.9987(4) 0.2942(4) 0.7136(3) 0.0413(14) Uani 1 1 d . . .
C7 C 0.8771(5) 0.1730(8) 0.5546(3) 0.083(3) Uani 1 1 d . . .
C8 C 0.7716(6) 0.2264(11) 0.5400(4) 0.153(5) Uani 1 1 d . . .
H8A H 0.7084 0.2009 0.5601 0.229 Uiso 1 1 calc R . .
H8B H 0.7549 0.2033 0.4976 0.229 Uiso 1 1 calc R . .
H8C H 0.7853 0.3084 0.5531 0.229 Uiso 1 1 calc R . .
C9 C 0.8637(7) 0.0413(8) 0.5327(3) 0.118(4) Uani 1 1 d . . .
H9A H 0.9277 0.0116 0.5474 0.177 Uiso 1 1 calc R . .
H9B H 0.8597 0.0183 0.4897 0.177 Uiso 1 1 calc R . .
H9C H 0.7953 0.0118 0.5474 0.177 Uiso 1 1 calc R . .
C10 C 0.9780(5) 0.2225(9) 0.5269(3) 0.103(3) Uani 1 1 d . . .
H10A H 0.9904 0.3038 0.5443 0.154 Uiso 1 1 calc R . .
H10B H 0.9629 0.2077 0.4845 0.154 Uiso 1 1 calc R . .
H10C H 1.0444 0.1874 0.5343 0.154 Uiso 1 1 calc R . .
C11 C 1.0156(4) 0.5562(4) 0.7669(2) 0.0354(12) Uani 1 1 d . . .
C12 C 1.0936(4) 0.4875(4) 0.7385(2) 0.0404(14) Uani 1 1 d . . .
C13 C 1.1643(4) 0.5272(5) 0.7011(2) 0.0408(13) Uani 1 1 d . . .
H13 H 1.2178 0.4806 0.6818 0.049 Uiso 1 1 calc R . .
C14 C 1.1596(4) 0.6319(4) 0.6909(2) 0.0358(13) Uani 1 1 d . . .
C15 C 1.0817(4) 0.6991(4) 0.7220(2) 0.0342(12) Uani 1 1 d . . .
H15 H 1.0791 0.7728 0.7174 0.041 Uiso 1 1 calc R . .
C16 C 1.0087(4) 0.6631(4) 0.7591(2) 0.0315(12) Uani 1 1 d . . .
C17 C 1.2343(4) 0.6747(5) 0.6486(2) 0.0442(14) Uani 1 1 d . . .
C18 C 1.2925(7) 0.5804(6) 0.6099(3) 0.096(3) Uani 1 1 d . . .
H18A H 1.2382 0.5152 0.5938 0.143 Uiso 1 1 calc R . .
H18B H 1.3507 0.5592 0.6333 0.143 Uiso 1 1 calc R . .
H18C H 1.3261 0.6061 0.5777 0.143 Uiso 1 1 calc R . .
C19 C 1.3235(8) 0.7613(8) 0.6832(4) 0.140(4) Uani 1 1 d . . .
H19A H 1.3648 0.7971 0.6566 0.210 Uiso 1 1 calc R . .
H19B H 1.3746 0.7248 0.7033 0.210 Uiso 1 1 calc R . .
H19C H 1.2890 0.8185 0.7123 0.210 Uiso 1 1 calc R . .
C20 C 1.1682(9) 0.7278(12) 0.6119(5) 0.193(7) Uani 1 1 d . . .
H20A H 1.1280 0.6694 0.5801 0.290 Uiso 1 1 calc R . .
H20B H 1.2179 0.7772 0.5952 0.290 Uiso 1 1 calc R . .
H20C H 1.1148 0.7721 0.6360 0.290 Uiso 1 1 calc R . .
C21 C 0.7193(4) 0.6365(4) 0.7724(2) 0.0323(12) Uani 1 1 d . . .
C22 C 0.8078(4) 0.6907(4) 0.75194(19) 0.0293(11) Uani 1 1 d . . .
C23 C 0.7976(4) 0.7018(4) 0.6954(2) 0.0367(13) Uani 1 1 d . . .
H23 H 0.8572 0.7409 0.6810 0.044 Uiso 1 1 calc R . .
C24 C 0.7029(4) 0.6579(4) 0.6587(2) 0.0369(12) Uani 1 1 d . . .
C25 C 0.6177(4) 0.6023(4) 0.6804(2) 0.0336(12) Uani 1 1 d . . .
H25 H 0.5525 0.5720 0.6562 0.040 Uiso 1 1 calc R . .
C26 C 0.6245(4) 0.5889(4) 0.73740(19) 0.0309(11) Uani 1 1 d . . .
C27 C 0.6956(4) 0.6761(6) 0.5964(2) 0.0506(16) Uani 1 1 d . . .
C28 C 0.8040(6) 0.6647(11) 0.5679(3) 0.145(5) Uani 1 1 d . . .
H28A H 0.7960 0.6740 0.5282 0.217 Uiso 1 1 calc R . .
H28B H 0.8273 0.5901 0.5660 0.217 Uiso 1 1 calc R . .
H28C H 0.8602 0.7224 0.5909 0.217 Uiso 1 1 calc R . .
C29 C 0.6589(11) 0.7928(9) 0.6010(4) 0.157(5) Uani 1 1 d . . .
H29A H 0.7081 0.8491 0.6297 0.235 Uiso 1 1 calc R . .
H29B H 0.5822 0.7950 0.6135 0.235 Uiso 1 1 calc R . .
H29C H 0.6629 0.8090 0.5626 0.235 Uiso 1 1 calc R . .
C30 C 0.6112(6) 0.5904(8) 0.5564(3) 0.102(3) Uani 1 1 d . . .
H30A H 0.5371 0.5986 0.5721 0.153 Uiso 1 1 calc R . .
H30B H 0.6311 0.5145 0.5543 0.153 Uiso 1 1 calc R . .
H30C H 0.6108 0.6026 0.5171 0.153 Uiso 1 1 calc R . .
C31 C 0.6136(4) 0.3388(4) 0.75532(19) 0.0292(11) Uani 1 1 d . . .
C32 C 0.5337(4) 0.3972(4) 0.73489(19) 0.0299(11) Uani 1 1 d . . .
C33 C 0.4572(4) 0.3376(4) 0.69023(19) 0.0310(12) Uani 1 1 d . . .
H33 H 0.4029 0.3770 0.6766 0.037 Uiso 1 1 calc R . .
C34 C 0.4569(4) 0.2238(4) 0.6649(2) 0.0304(11) Uani 1 1 d . . .
C35 C 0.5383(4) 0.1695(4) 0.68734(19) 0.0305(11) Uani 1 1 d . . .
H35 H 0.5390 0.0907 0.6718 0.037 Uiso 1 1 calc R . .
C36 C 0.6168(3) 0.2249(4) 0.73073(19) 0.0259(11) Uani 1 1 d . . .
C37 C 0.3735(4) 0.1563(4) 0.6157(2) 0.0385(13) Uani 1 1 d . . .
C38 C 0.3072(5) 0.2343(5) 0.5897(3) 0.071(2) Uani 1 1 d . . .
H38A H 0.3586 0.2831 0.5735 0.106 Uiso 1 1 calc R . .
H38B H 0.2660 0.2806 0.6206 0.106 Uiso 1 1 calc R . .
H38C H 0.2548 0.1889 0.5585 0.106 Uiso 1 1 calc R . .
C39 C 0.2917(6) 0.0838(7) 0.6412(3) 0.091(3) Uani 1 1 d . . .
H39A H 0.2368 0.0413 0.6104 0.137 Uiso 1 1 calc R . .
H39B H 0.2535 0.1318 0.6729 0.137 Uiso 1 1 calc R . .
H39C H 0.3317 0.0315 0.6567 0.137 Uiso 1 1 calc R . .
C40 C 0.4337(5) 0.0875(7) 0.5661(3) 0.095(3) Uani 1 1 d . . .
H40A H 0.5004 0.1324 0.5591 0.142 Uiso 1 1 calc R . .
H40B H 0.3846 0.0650 0.5306 0.142 Uiso 1 1 calc R . .
H40C H 0.4552 0.0204 0.5764 0.142 Uiso 1 1 calc R . .
C41 C 1.0984(4) 0.3711(5) 0.7452(3) 0.0510(16) Uani 1 1 d . . .
H41A H 1.0996 0.3731 0.7874 0.061 Uiso 1 1 calc R . .
H41B H 1.1677 0.3415 0.7289 0.061 Uiso 1 1 calc R . .
C42 C 0.9165(4) 0.7317(4) 0.7868(2) 0.0353(12) Uani 1 1 d . . .
H42A H 0.9083 0.7254 0.8275 0.042 Uiso 1 1 calc R . .
H42B H 0.9364 0.8118 0.7885 0.042 Uiso 1 1 calc R . .
C43 C 0.5301(4) 0.5215(4) 0.7587(2) 0.0317(12) Uani 1 1 d . . .
H43A H 0.5351 0.5407 0.8021 0.038 Uiso 1 1 calc R . .
H43B H 0.4579 0.5427 0.7465 0.038 Uiso 1 1 calc R . .
C44 C 0.7143(4) 0.1674(4) 0.7465(2) 0.0330(12) Uani 1 1 d . . .
H44A H 0.7304 0.1912 0.7894 0.040 Uiso 1 1 calc R . .
H44B H 0.6955 0.0849 0.7348 0.040 Uiso 1 1 calc R . .
C45 C 0.9926(4) 0.2341(4) 0.8337(3) 0.0478(15) Uani 1 1 d . . .
H45A H 1.0283 0.2870 0.8696 0.057 Uiso 1 1 calc R . .
H45B H 1.0520 0.2077 0.8069 0.057 Uiso 1 1 calc R . .
C46 C 0.9331(4) 0.1363(5) 0.8495(3) 0.0461(14) Uani 1 1 d . . .
C47 C 0.7979(5) 0.0625(6) 0.9072(3) 0.0600(17) Uani 1 1 d . . .
H47A H 0.7831 0.0882 0.9494 0.072 Uiso 1 1 calc R . .
H47B H 0.8486 0.0025 0.9023 0.072 Uiso 1 1 calc R . .
C48 C 0.6902(5) 0.0164(5) 0.8722(2) 0.0467(14) Uani 1 1 d . . .
C49 C 0.6898(5) -0.0575(4) 0.8181(3) 0.0476(14) Uani 1 1 d . . .
H49 H 0.7578 -0.0819 0.8026 0.057 Uiso 1 1 calc R . .
C50 C 0.5915(5) -0.0966(5) 0.7862(3) 0.0547(16) Uani 1 1 d . . .
H50 H 0.5901 -0.1494 0.7489 0.066 Uiso 1 1 calc R . .
C51 C 0.4937(5) -0.0567(5) 0.8098(3) 0.0532(16) Uani 1 1 d . . .
H51 H 0.4240 -0.0799 0.7887 0.064 Uiso 1 1 calc R . .
C52 C 0.5013(5) 0.0177(5) 0.8651(3) 0.0568(16) Uani 1 1 d . . .
H52 H 0.4347 0.0442 0.8816 0.068 Uiso 1 1 calc R . .
C53 C 0.8130(7) 0.2648(6) 0.9128(3) 0.080(2) Uani 1 1 d . . .
H53A H 0.7328 0.2548 0.9201 0.096 Uiso 1 1 calc R . .
H53B H 0.8216 0.3104 0.8842 0.096 Uiso 1 1 calc R . .
C54 C 0.8727(8) 0.3255(6) 0.9674(3) 0.137(5) Uani 1 1 d G . .
C55 C 0.9870(9) 0.3213(6) 0.9723(4) 0.331(16) Uani 1 1 d G . .
H55 H 1.0242 0.2774 0.9407 0.397 Uiso 1 1 calc R . .
C56 C 1.0470(11) 0.3813(7) 1.0234(4) 0.59(3) Uani 1 1 d G . .
H56 H 1.1251 0.3784 1.0267 0.702 Uiso 1 1 calc R . .
C57 C 0.9927(13) 0.4455(9) 1.0696(3) 0.43(2) Uani 1 1 d G . .
H57 H 1.0337 0.4864 1.1045 0.510 Uiso 1 1 calc R . .
C58 C 0.8784(12) 0.4497(12) 1.0647(4) 0.65(4) Uani 1 1 d G . .
H58 H 0.8412 0.4935 1.0962 0.784 Uiso 1 1 calc R . .
N6 N 0.8184(9) 0.3897(10) 1.0135(5) 0.56(3) Uani 1 1 d G . .
C59 C 0.6739(4) 0.6994(4) 0.8722(2) 0.0421(13) Uani 1 1 d . . .
H59A H 0.6095 0.7242 0.8541 0.051 Uiso 1 1 calc R . .
H59B H 0.7267 0.7662 0.8900 0.051 Uiso 1 1 calc R . .
C60 C 0.6354(5) 0.6427(5) 0.9186(2) 0.0536(16) Uani 1 1 d . . .
C61 C 0.5485(6) 0.6568(5) 1.0107(2) 0.072(2) Uani 1 1 d . . .
H61A H 0.5631 0.5768 1.0006 0.087 Uiso 1 1 calc R . .
H61B H 0.4672 0.6596 1.0144 0.087 Uiso 1 1 calc R . .
C62 C 0.6065(5) 0.7158(5) 1.0687(2) 0.0495(15) Uani 1 1 d . . .
C63 C 0.5641(5) 0.6974(5) 1.1198(2) 0.0525(15) Uani 1 1 d . . .
H63 H 0.4979 0.6487 1.1183 0.063 Uiso 1 1 calc R . .
C64 C 0.6192(5) 0.7505(6) 1.1730(3) 0.0600(18) Uani 1 1 d . . .
H64 H 0.5920 0.7383 1.2084 0.072 Uiso 1 1 calc R . .
C65 C 0.7137(5) 0.8213(6) 1.1738(3) 0.0623(18) Uani 1 1 d . . .
H65 H 0.7534 0.8593 1.2097 0.075 Uiso 1 1 calc R . .
C66 C 0.7495(5) 0.8355(6) 1.1209(3) 0.0551(16) Uani 1 1 d . . .
H66 H 0.8153 0.8840 1.1214 0.066 Uiso 1 1 calc R . .
C67 C 0.5402(5) 0.8114(5) 0.9626(2) 0.0506(16) Uani 1 1 d . . .
H67A H 0.5945 0.8538 0.9437 0.061 Uiso 1 1 calc R . .
H67B H 0.5352 0.8562 1.0036 0.061 Uiso 1 1 calc R . .
C68 C 0.4274(5) 0.8001(6) 0.9311(2) 0.064(2) Uani 1 1 d . . .
C69 C 0.3528(5) 0.8780(6) 0.9503(3) 0.0629(19) Uani 1 1 d . . .
H69 H 0.3702 0.9360 0.9854 0.075 Uiso 1 1 calc R . .
C70 C 0.2514(6) 0.8730(8) 0.9189(3) 0.099(3) Uani 1 1 d . . .
H70 H 0.1989 0.9260 0.9313 0.119 Uiso 1 1 calc R . .
C71 C 0.2336(7) 0.7861(11) 0.8690(4) 0.142(5) Uani 1 1 d . . .
H71 H 0.1662 0.7769 0.8460 0.170 Uiso 1 1 calc R . .
C72 C 0.3110(8) 0.7135(10) 0.8522(3) 0.152(6) Uani 1 1 d . . .
H72 H 0.2968 0.6571 0.8163 0.183 Uiso 1 1 calc R . .
C111 C 0.0104(6) 0.9812(6) 0.6840(4) 0.093(3) Uani 1 1 d . . .
H11A H -0.0654 0.9630 0.6948 0.140 Uiso 1 1 calc R . .
H11B H 0.0284 0.9232 0.6495 0.140 Uiso 1 1 calc R . .
H11C H 0.0158 1.0543 0.6748 0.140 Uiso 1 1 calc R . .
O111 O 0.0865(4) 0.9858(4) 0.7314(3) 0.0762(15) Uani 1 1 d . . .
O222 O 0.8062(5) 0.8873(5) 0.9882(2) 0.0910(16) Uani 1 1 d . . .
C222 C 0.9113(11) 0.8789(17) 0.9951(6) 0.269(11) Uani 1 1 d . . .
H22A H 0.9515 0.9038 0.9645 0.403 Uiso 1 1 calc R . .
H22B H 0.9229 0.8004 0.9923 0.403 Uiso 1 1 calc R . .
H22C H 0.9392 0.9260 1.0337 0.403 Uiso 1 1 calc R . .
H103 H 0.944(7) 0.439(8) 0.804(4) 0.14(3) Uiso 1 1 d . . .
H111 H 0.053(5) 1.004(6) 0.767(3) 0.08(2) Uiso 1 1 d . . .
H106 H 0.679(7) 0.456(8) 0.816(4) 0.13(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C45 115.5(4) . . ?
C11 O3 H103 115(5) . . ?
C21 O4 C59 114.8(4) . . ?
C31 O6 H106 110(5) . . ?
C60 N1 C61 119.5(5) . . ?
C60 N1 C67 123.4(5) . . ?
C61 N1 C67 116.3(5) . . ?
C66 N2 C62 117.4(5) . . ?
C68 N3 C72 115.2(7) . . ?
C46 N4 C53 124.9(6) . . ?
C46 N4 C47 118.6(5) . . ?
C53 N4 C47 116.4(6) . . ?
C52 N5 C48 117.5(5) . . ?
C2 C1 C6 121.3(5) . . ?
C2 C1 O1 119.2(5) . . ?
C6 C1 O1 119.4(4) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C44 118.8(4) . . ?
C1 C2 C44 123.6(5) . . ?
C2 C3 C4 123.4(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C7 123.8(5) . . ?
C3 C4 C7 118.6(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C41 119.9(5) . . ?
C1 C6 C41 121.3(5) . . ?
C10 C7 C8 108.5(7) . . ?
C10 C7 C4 110.5(6) . . ?
C8 C7 C4 107.2(6) . . ?
C10 C7 C9 110.5(6) . . ?
C8 C7 C9 112.7(8) . . ?
C4 C7 C9 107.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 121.8(5) . . ?
O3 C11 C16 116.9(5) . . ?
C12 C11 C16 121.3(5) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C41 120.0(5) . . ?
C11 C12 C41 121.3(5) . . ?
C14 C13 C12 122.5(5) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 116.5(5) . . ?
C13 C14 C17 122.9(5) . . ?
C15 C14 C17 120.5(5) . . ?
C16 C15 C14 123.1(5) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C11 117.9(5) . . ?
C15 C16 C42 122.2(5) . . ?
C11 C16 C42 119.7(5) . . ?
C20 C17 C19 108.7(9) . . ?
C20 C17 C18 110.1(7) . . ?
C19 C17 C18 107.4(6) . . ?
C20 C17 C14 110.0(5) . . ?
C19 C17 C14 109.2(5) . . ?
C18 C17 C14 111.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 122.1(4) . . ?
C22 C21 O4 119.7(4) . . ?
C26 C21 O4 118.0(4) . . ?
C21 C22 C23 117.7(4) . . ?
C21 C22 C42 123.1(4) . . ?
C23 C22 C42 119.2(4) . . ?
C22 C23 C24 122.5(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C27 122.2(4) . . ?
C23 C24 C27 119.9(5) . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.2(4) . . ?
C21 C26 C43 122.0(4) . . ?
C25 C26 C43 119.8(4) . . ?
C28 C27 C30 106.6(6) . . ?
C28 C27 C29 110.3(8) . . ?
C30 C27 C29 108.0(7) . . ?
C28 C27 C24 111.5(5) . . ?
C30 C27 C24 111.7(5) . . ?
C29 C27 C24 108.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 C36 115.5(4) . . ?
O6 C31 C32 124.1(4) . . ?
C36 C31 C32 120.4(4) . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C43 119.4(4) . . ?
C31 C32 C43 122.1(4) . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 116.1(4) . . ?
C33 C34 C37 123.8(4) . . ?
C35 C34 C37 120.1(4) . . ?
C36 C35 C34 123.2(4) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C31 118.8(4) . . ?
C35 C36 C44 121.3(4) . . ?
C31 C36 C44 119.4(4) . . ?
C40 C37 C39 112.0(6) . . ?
C40 C37 C34 110.3(4) . . ?
C39 C37 C34 108.5(4) . . ?
C40 C37 C38 106.6(5) . . ?
C39 C37 C38 108.0(5) . . ?
C34 C37 C38 111.4(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C41 C6 110.6(4) . . ?
C12 C41 H41A 109.5 . . ?
C6 C41 H41A 109.5 . . ?
C12 C41 H41B 109.5 . . ?
C6 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C22 C42 C16 110.6(4) . . ?
C22 C42 H42A 109.5 . . ?
C16 C42 H42A 109.5 . . ?
C22 C42 H42B 109.5 . . ?
C16 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C32 C43 C26 112.1(4) . . ?
C32 C43 H43A 109.2 . . ?
C26 C43 H43A 109.2 . . ?
C32 C43 H43B 109.2 . . ?
C26 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C2 C44 C36 109.7(4) . . ?
C2 C44 H44A 109.7 . . ?
C36 C44 H44A 109.7 . . ?
C2 C44 H44B 109.7 . . ?
C36 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O1 C45 C46 112.2(4) . . ?
O1 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O1 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
O2 C46 N4 122.0(5) . . ?
O2 C46 C45 119.9(6) . . ?
N4 C46 C45 118.0(5) . . ?
N4 C47 C48 110.2(5) . . ?
N4 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
N4 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
N5 C48 C49 122.4(5) . . ?
N5 C48 C47 116.7(5) . . ?
C49 C48 C47 120.8(5) . . ?
C48 C49 C50 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C51 118.3(5) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 117.9(5) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
N5 C52 C51 123.7(6) . . ?
N5 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
N4 C53 C54 113.5(6) . . ?
N4 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N4 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 N6 120.0 . . ?
C55 C54 C53 118.7(6) . . ?
N6 C54 C53 121.3(6) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 N6 120.0 . . ?
C57 C58 H58 120.0 . . ?
N6 C58 H58 120.0 . . ?
C58 N6 C54 120.0 . . ?
O4 C59 C60 108.4(4) . . ?
O4 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
O4 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O5 C60 N1 123.0(5) . . ?
O5 C60 C59 120.2(5) . . ?
N1 C60 C59 116.8(5) . . ?
N1 C61 C62 113.7(5) . . ?
N1 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N1 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
N2 C62 C63 122.2(6) . . ?
N2 C62 C61 118.1(5) . . ?
C63 C62 C61 119.6(6) . . ?
C64 C63 C62 119.2(6) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 119.0(5) . . ?
C65 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C64 C65 C66 117.9(6) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
N2 C66 C65 124.2(6) . . ?
N2 C66 H66 117.9 . . ?
C65 C66 H66 117.9 . . ?
N1 C67 C68 114.8(5) . . ?
N1 C67 H67A 108.6 . . ?
C68 C67 H67A 108.6 . . ?
N1 C67 H67B 108.6 . . ?
C68 C67 H67B 108.6 . . ?
H67A C67 H67B 107.5 . . ?
N3 C68 C69 123.0(6) . . ?
N3 C68 C67 116.3(6) . . ?
C69 C68 C67 120.6(5) . . ?
C68 C69 C70 121.1(6) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 115.2(9) . . ?
C71 C70 H70 122.4 . . ?
C69 C70 H70 122.4 . . ?
C72 C71 C70 120.7(8) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 N3 124.7(7) . . ?
C71 C72 H72 117.7 . . ?
N3 C72 H72 117.7 . . ?
O111 C111 H11A 109.5 . . ?
O111 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
O111 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C111 O111 H111 112(4) . . ?
O222 C222 H22A 109.5 . . ?
O222 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
O222 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.397(6) . ?
O1 C45 1.456(6) . ?
O2 C46 1.243(7) . ?
O3 C11 1.355(6) . ?
O3 H103 1.04(10) . ?
O4 C21 1.398(6) . ?
O4 C59 1.425(5) . ?
O5 C60 1.220(7) . ?
O6 C31 1.360(5) . ?
O6 H106 0.87(9) . ?
N1 C60 1.345(7) . ?
N1 C61 1.446(7) . ?
N1 C67 1.468(7) . ?
N2 C66 1.333(7) . ?
N2 C62 1.333(7) . ?
N3 C68 1.329(7) . ?
N3 C72 1.363(12) . ?
N4 C46 1.356(7) . ?
N4 C53 1.444(8) . ?
N4 C47 1.455(8) . ?
N5 C52 1.328(7) . ?
N5 C48 1.347(7) . ?
C1 C2 1.387(6) . ?
C1 C6 1.387(7) . ?
C2 C3 1.372(7) . ?
C2 C44 1.515(7) . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 C7 1.563(8) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 C41 1.516(7) . ?
C7 C10 1.549(9) . ?
C7 C8 1.559(10) . ?
C7 C9 1.569(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(7) . ?
C11 C16 1.393(7) . ?
C12 C13 1.391(8) . ?
C12 C41 1.497(7) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(7) . ?
C14 C17 1.525(7) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9500 . ?
C16 C42 1.519(7) . ?
C17 C20 1.477(9) . ?
C17 C19 1.508(9) . ?
C17 C18 1.523(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.375(6) . ?
C21 C26 1.388(6) . ?
C22 C23 1.382(7) . ?
C22 C42 1.508(6) . ?
C23 C24 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(7) . ?
C24 C27 1.548(7) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C43 1.524(7) . ?
C27 C28 1.488(8) . ?
C27 C30 1.516(8) . ?
C27 C29 1.528(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.384(6) . ?
C31 C32 1.405(7) . ?
C32 C33 1.392(6) . ?
C32 C43 1.501(6) . ?
C33 C34 1.381(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(7) . ?
C34 C37 1.534(6) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C44 1.518(6) . ?
C37 C40 1.504(8) . ?
C37 C39 1.514(8) . ?
C37 C38 1.542(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.487(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.508(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.365(7) . ?
C49 C50 1.370(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.450(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.3900 . ?
C54 N6 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 N6 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.507(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C62 1.499(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.388(8) . ?
C63 C64 1.381(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.371(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.515(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.377(9) . ?
C69 C70 1.407(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.352(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C111 O111 1.420(8) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
O111 H111 0.93(7) . ?
O222 C222 1.294(11) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 O1 C1 C2 108.2(5) . . . . ?
C45 O1 C1 C6 -75.4(6) . . . . ?
C6 C1 C2 C3 0.5(7) . . . . ?
O1 C1 C2 C3 176.7(4) . . . . ?
C6 C1 C2 C44 -174.1(5) . . . . ?
O1 C1 C2 C44 2.1(7) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C44 C2 C3 C4 174.0(5) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C2 C3 C4 C7 -178.3(6) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C7 C4 C5 C6 179.8(6) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
C4 C5 C6 C41 -175.1(5) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
O1 C1 C6 C5 -175.3(4) . . . . ?
C2 C1 C6 C41 173.8(4) . . . . ?
O1 C1 C6 C41 -2.5(7) . . . . ?
C5 C4 C7 C10 -0.6(10) . . . . ?
C3 C4 C7 C10 177.3(6) . . . . ?
C5 C4 C7 C8 -118.6(7) . . . . ?
C3 C4 C7 C8 59.3(9) . . . . ?
C5 C4 C7 C9 120.0(7) . . . . ?
C3 C4 C7 C9 -62.1(7) . . . . ?
O3 C11 C12 C13 178.2(4) . . . . ?
C16 C11 C12 C13 -0.9(7) . . . . ?
O3 C11 C12 C41 1.4(7) . . . . ?
C16 C11 C12 C41 -177.8(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C41 C12 C13 C14 176.6(4) . . . . ?
C12 C13 C14 C15 2.1(7) . . . . ?
C12 C13 C14 C17 -178.1(4) . . . . ?
C13 C14 C15 C16 -3.0(6) . . . . ?
C17 C14 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
C14 C15 C16 C42 -172.9(4) . . . . ?
O3 C11 C16 C15 -179.1(4) . . . . ?
C12 C11 C16 C15 0.1(6) . . . . ?
O3 C11 C16 C42 -4.2(6) . . . . ?
C12 C11 C16 C42 175.1(4) . . . . ?
C13 C14 C17 C20 135.5(8) . . . . ?
C15 C14 C17 C20 -44.7(9) . . . . ?
C13 C14 C17 C19 -105.3(7) . . . . ?
C15 C14 C17 C19 74.5(7) . . . . ?
C13 C14 C17 C18 13.2(7) . . . . ?
C15 C14 C17 C18 -167.1(5) . . . . ?
C59 O4 C21 C22 100.0(5) . . . . ?
C59 O4 C21 C26 -84.6(5) . . . . ?
C26 C21 C22 C23 3.3(7) . . . . ?
O4 C21 C22 C23 178.5(4) . . . . ?
C26 C21 C22 C42 -173.0(4) . . . . ?
O4 C21 C22 C42 2.2(7) . . . . ?
C21 C22 C23 C24 -1.7(7) . . . . ?
C42 C22 C23 C24 174.8(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C22 C23 C24 C27 178.5(5) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C27 C24 C25 C26 -178.4(5) . . . . ?
C22 C21 C26 C25 -3.3(7) . . . . ?
O4 C21 C26 C25 -178.6(4) . . . . ?
C22 C21 C26 C43 175.4(4) . . . . ?
O4 C21 C26 C43 0.1(7) . . . . ?
C24 C25 C26 C21 1.7(7) . . . . ?
C24 C25 C26 C43 -177.0(4) . . . . ?
C25 C24 C27 C28 -141.9(7) . . . . ?
C23 C24 C27 C28 40.0(9) . . . . ?
C25 C24 C27 C30 -22.7(8) . . . . ?
C23 C24 C27 C30 159.2(6) . . . . ?
C25 C24 C27 C29 96.3(8) . . . . ?
C23 C24 C27 C29 -81.8(7) . . . . ?
O6 C31 C32 C33 -179.5(4) . . . . ?
C36 C31 C32 C33 1.0(7) . . . . ?
O6 C31 C32 C43 1.8(7) . . . . ?
C36 C31 C32 C43 -177.6(4) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C43 C32 C33 C34 178.3(4) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C32 C33 C34 C37 180.0(5) . . . . ?
C33 C34 C35 C36 -1.8(7) . . . . ?
C37 C34 C35 C36 178.9(4) . . . . ?
C34 C35 C36 C31 2.5(7) . . . . ?
C34 C35 C36 C44 -169.7(4) . . . . ?
O6 C31 C36 C35 178.5(4) . . . . ?
C32 C31 C36 C35 -2.0(7) . . . . ?
O6 C31 C36 C44 -9.2(6) . . . . ?
C32 C31 C36 C44 170.3(4) . . . . ?
C33 C34 C37 C40 130.0(6) . . . . ?
C35 C34 C37 C40 -50.8(7) . . . . ?
C33 C34 C37 C39 -107.0(6) . . . . ?
C35 C34 C37 C39 72.2(6) . . . . ?
C33 C34 C37 C38 11.7(7) . . . . ?
C35 C34 C37 C38 -169.1(5) . . . . ?
C13 C12 C41 C6 -106.0(5) . . . . ?
C11 C12 C41 C6 70.8(7) . . . . ?
C5 C6 C41 C12 67.0(7) . . . . ?
C1 C6 C41 C12 -105.7(6) . . . . ?
C21 C22 C42 C16 111.1(5) . . . . ?
C23 C22 C42 C16 -65.2(6) . . . . ?
C15 C16 C42 C22 97.2(5) . . . . ?
C11 C16 C42 C22 -77.5(5) . . . . ?
C33 C32 C43 C26 -105.2(5) . . . . ?
C31 C32 C43 C26 73.4(6) . . . . ?
C21 C26 C43 C32 -101.3(5) . . . . ?
C25 C26 C43 C32 77.4(6) . . . . ?
C3 C2 C44 C36 -59.3(6) . . . . ?
C1 C2 C44 C36 115.2(5) . . . . ?
C35 C36 C44 C2 97.3(5) . . . . ?
C31 C36 C44 C2 -74.9(5) . . . . ?
C1 O1 C45 C46 -94.1(6) . . . . ?
C53 N4 C46 O2 178.7(5) . . . . ?
C47 N4 C46 O2 1.5(7) . . . . ?
C53 N4 C46 C45 2.2(7) . . . . ?
C47 N4 C46 C45 -174.9(4) . . . . ?
O1 C45 C46 O2 122.5(5) . . . . ?
O1 C45 C46 N4 -60.9(6) . . . . ?
C46 N4 C47 C48 -98.4(6) . . . . ?
C53 N4 C47 C48 84.2(6) . . . . ?
C52 N5 C48 C49 -0.6(9) . . . . ?
C52 N5 C48 C47 177.5(5) . . . . ?
N4 C47 C48 N5 -96.3(6) . . . . ?
N4 C47 C48 C49 81.9(7) . . . . ?
N5 C48 C49 C50 -0.3(9) . . . . ?
C47 C48 C49 C50 -178.4(5) . . . . ?
C48 C49 C50 C51 1.6(9) . . . . ?
C49 C50 C51 C52 -1.8(9) . . . . ?
C48 N5 C52 C51 0.3(9) . . . . ?
C50 C51 C52 N5 0.9(10) . . . . ?
C46 N4 C53 C54 -89.5(7) . . . . ?
C47 N4 C53 C54 87.8(7) . . . . ?
N4 C53 C54 C55 40.2(9) . . . . ?
N4 C53 C54 N6 -141.7(7) . . . . ?
N6 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C56 178.2(7) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 N6 0.0 . . . . ?
C57 C58 N6 C54 0.0 . . . . ?
C55 C54 N6 C58 0.0 . . . . ?
C53 C54 N6 C58 -178.1(7) . . . . ?
C21 O4 C59 C60 150.6(4) . . . . ?
C61 N1 C60 O5 0.9(9) . . . . ?
C67 N1 C60 O5 -168.1(5) . . . . ?
C61 N1 C60 C59 -177.1(5) . . . . ?
C67 N1 C60 C59 13.9(8) . . . . ?
O4 C59 C60 O5 2.2(7) . . . . ?
O4 C59 C60 N1 -179.8(5) . . . . ?
C60 N1 C61 C62 115.4(6) . . . . ?
C67 N1 C61 C62 -74.8(7) . . . . ?
C66 N2 C62 C63 1.9(8) . . . . ?
C66 N2 C62 C61 -178.6(5) . . . . ?
N1 C61 C62 N2 -14.8(8) . . . . ?
N1 C61 C62 C63 164.7(6) . . . . ?
N2 C62 C63 C64 -1.7(9) . . . . ?
C61 C62 C63 C64 178.9(6) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 C66 -0.2(9) . . . . ?
C62 N2 C66 C65 -1.3(8) . . . . ?
C64 C65 C66 N2 0.5(9) . . . . ?
C60 N1 C67 C68 82.5(7) . . . . ?
C61 N1 C67 C68 -86.9(6) . . . . ?
C72 N3 C68 C69 3.1(11) . . . . ?
C72 N3 C68 C67 -173.6(7) . . . . ?
N1 C67 C68 N3 -37.3(8) . . . . ?
N1 C67 C68 C69 145.9(6) . . . . ?
N3 C68 C69 C70 -1.4(11) . . . . ?
C67 C68 C69 C70 175.2(6) . . . . ?
C68 C69 C70 C71 0.2(11) . . . . ?
C69 C70 C71 C72 -1.1(15) . . . . ?
C70 C71 C72 N3 3.3(18) . . . . ?
C68 N3 C72 C71 -4.1(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659063
