#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/74/1517417.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_1517417
loop_
_publ_author_name
'Gregoliński, Janusz'
'Slepokura, Katarzyna'
'Paćkowski, Tomasz'
'Lisowski, Jerzy'
_publ_section_title
;
 Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect
 of Cadmium(II).
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4372
_journal_paper_doi               10.1021/ol501602f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C72 H114 N18, 12(Cl), 26(H2 O)'
_chemical_formula_sum            'C72 H166 Cl12 N18 O26'
_chemical_formula_weight         2125.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                114.14(3)
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                113.39(3)
_cell_formula_units_Z            1
_cell_length_a                   12.074(3)
_cell_length_b                   15.164(5)
_cell_length_c                   17.950(6)
_cell_measurement_reflns_used    5080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.84
_cell_volume                     2698.2(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Sir2011 (Burla, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Kuma KM4-CCD kappa-geometry diffractometer with a Sapphire2 
CCD camera 
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19869
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9900
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4832
_reflns_number_total             9900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol501602f_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 1517415--1517418.cif.'
_cod_original_cell_volume        2698.2(16)
_cod_database_code               1517417
#BEGIN Tags that were not found in dictionaries:
_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   0.914
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cl1 Cl 0.91682(12) 0.54967(10) 0.66095(8) 0.0318(3) Uani 1 1 d . . .
Cl2 Cl 0.52470(11) 0.56053(10) 0.64550(8) 0.0351(3) Uani 1 1 d . . .
Cl3 Cl 0.76269(13) 0.99557(11) 0.96575(8) 0.0420(4) Uani 1 1 d . . .
Cl4 Cl 0.61290(11) 0.83936(10) 0.69926(8) 0.0310(3) Uani 1 1 d . . .
Cl5 Cl 0.41150(12) 0.97543(11) 0.67355(8) 0.0405(4) Uani 1 1 d . . .
N1 N 0.8191(3) 0.6274(3) 0.5286(2) 0.0234(9) Uani 1 1 d . . .
N2 N 0.8105(4) 0.7210(3) 0.6942(2) 0.0262(10) Uani 1 1 d . . .
H2NA H 0.8415 0.6657 0.6791 0.031 Uiso 1 1 calc R U .
H2NB H 0.7206 0.6837 0.6724 0.031 Uiso 1 1 calc R U .
N3 N 0.6352(3) 0.7460(3) 0.8334(3) 0.0284(10) Uani 1 1 d . . .
H3NA H 0.6660 0.8215 0.8761 0.034 Uiso 1 1 calc R U .
H3NB H 0.6056 0.7420 0.7801 0.034 Uiso 1 1 calc R U .
N4 N 0.4588(4) 0.8054(4) 0.8615(3) 0.0353(11) Uani 1 1 d . . .
N5 N 0.5483(4) 0.9878(4) 0.8532(3) 0.0389(12) Uani 1 1 d . . .
H5NA H 0.5490 0.9371 0.7970 0.047 Uiso 1 1 calc R U .
H5NB H 0.5993 0.9842 0.8941 0.047 Uiso 1 1 calc R U .
N6 N 0.7143(4) 1.0947(3) 0.7420(2) 0.0330(11) Uani 1 1 d . . .
H6NA H 0.6474 1.0212 0.7103 0.040 Uiso 1 1 calc R U .
H6NB H 0.6887 1.1449 0.7334 0.040 Uiso 1 1 calc R U .
N7 N 0.6793(3) 0.9793(3) 0.5780(2) 0.0246(9) Uani 1 1 d . . .
N8 N 0.4562(3) 0.8113(3) 0.5182(2) 0.0209(9) Uani 1 1 d . . .
H8NA H 0.4630 0.8737 0.5698 0.025 Uiso 1 1 calc R U .
H8NB H 0.5005 0.7763 0.5331 0.025 Uiso 1 1 calc R U .
N9 N 0.2533(3) 0.5810(3) 0.5225(2) 0.0226(9) Uani 1 1 d . . .
H9NA H 0.1870 0.5321 0.4723 0.027 Uiso 1 1 calc R U .
H9NB H 0.3305 0.5775 0.5068 0.027 Uiso 1 1 calc R U .
C1 C 0.7943(4) 0.5713(4) 0.4455(3) 0.0220(11) Uani 1 1 d . . .
C2 C 0.7888(4) 0.6151(4) 0.3923(3) 0.0278(12) Uani 1 1 d . . .
H2 H 0.7739 0.5736 0.3337 0.033 Uiso 1 1 calc R U .
C3 C 0.8054(4) 0.7209(4) 0.4263(3) 0.0323(13) Uani 1 1 d . . .
H3 H 0.8001 0.7526 0.3912 0.039 Uiso 1 1 calc R U .
C4 C 0.8298(4) 0.7793(4) 0.5120(3) 0.0285(12) Uani 1 1 d . . .
H4 H 0.8413 0.8518 0.5367 0.034 Uiso 1 1 calc R U .
C5 C 0.8372(4) 0.7310(4) 0.5615(3) 0.0237(11) Uani 1 1 d . . .
C6 C 0.8705(4) 0.7922(4) 0.6540(3) 0.0314(13) Uani 1 1 d . . .
H6A H 0.8445 0.8508 0.6723 0.038 Uiso 1 1 calc R U .
H6B H 0.9610 0.8250 0.6721 0.038 Uiso 1 1 calc R U .
C7 C 0.8344(4) 0.7817(4) 0.7869(3) 0.0313(13) Uani 1 1 d . . .
H7 H 0.8280 0.8505 0.8021 0.038 Uiso 1 1 calc R U .
C8 C 0.9615(5) 0.8070(5) 0.8287(4) 0.0467(16) Uani 1 1 d . . .
H8A H 1.0088 0.7829 0.7863 0.056 Uiso 1 1 calc R U .
H8B H 1.0088 0.8851 0.8644 0.056 Uiso 1 1 calc R U .
C9 C 0.9361(5) 0.7456(5) 0.8807(4) 0.0538(18) Uani 1 1 d . . .
H9A H 1.0027 0.7830 0.9302 0.065 Uiso 1 1 calc R U .
H9B H 0.9277 0.6719 0.8475 0.065 Uiso 1 1 calc R U .
C10 C 0.8138(5) 0.7437(5) 0.9060(3) 0.0429(15) Uani 1 1 d . . .
H10A H 0.7735 0.6880 0.9252 0.052 Uiso 1 1 calc R U .
H10B H 0.8256 0.8145 0.9501 0.052 Uiso 1 1 calc R U .
C11 C 0.7409(4) 0.7162(4) 0.8236(3) 0.0301(12) Uani 1 1 d . . .
H11 H 0.7100 0.6378 0.7857 0.036 Uiso 1 1 calc R U .
C12 C 0.5289(5) 0.6779(4) 0.8576(4) 0.0373(13) Uani 1 1 d . . .
H12A H 0.5520 0.6916 0.9156 0.045 Uiso 1 1 calc R U .
H12B H 0.5042 0.6009 0.8206 0.045 Uiso 1 1 calc R U .
C13 C 0.4229(5) 0.7056(5) 0.8501(3) 0.0352(13) Uani 1 1 d . . .
C14 C 0.3010(5) 0.6327(5) 0.8326(3) 0.0488(16) Uani 1 1 d . . .
H14 H 0.2785 0.5621 0.8263 0.059 Uiso 1 1 calc R U .
C15 C 0.2134(6) 0.6668(6) 0.8247(4) 0.0595(19) Uani 1 1 d . . .
H15 H 0.1284 0.6194 0.8129 0.071 Uiso 1 1 calc R U .
C16 C 0.2489(6) 0.7702(6) 0.8340(4) 0.0579(18) Uani 1 1 d . . .
H16 H 0.1893 0.7938 0.8269 0.069 Uiso 1 1 calc R U .
C17 C 0.3721(5) 0.8376(5) 0.8537(4) 0.0436(16) Uani 1 1 d . . .
C18 C 0.4213(5) 0.9523(5) 0.8669(4) 0.0502(17) Uani 1 1 d . . .
H18A H 0.3693 0.9574 0.8276 0.060 Uiso 1 1 calc R U .
H18B H 0.4195 0.9990 0.9243 0.060 Uiso 1 1 calc R U .
C19 C 0.6067(6) 1.0998(5) 0.8602(3) 0.0410(15) Uani 1 1 d . . .
H19 H 0.5509 1.1079 0.8248 0.049 Uiso 1 1 calc R U .
C20 C 0.6389(7) 1.1882(5) 0.9514(4) 0.0567(18) Uani 1 1 d . . .
H20A H 0.5665 1.2006 0.9686 0.068 Uiso 1 1 calc R U .
H20B H 0.6717 1.1698 0.9907 0.068 Uiso 1 1 calc R U .
C21 C 0.7330(11) 1.2810(7) 0.9459(6) 0.137(4) Uani 1 1 d . . .
H21A H 0.7833 1.3359 1.0018 0.165 Uiso 1 1 calc R U .
H21B H 0.6941 1.3136 0.9230 0.165 Uiso 1 1 calc R U .
C22 C 0.8117(6) 1.2424(5) 0.8897(4) 0.0598(19) Uani 1 1 d . . .
H22A H 0.8853 1.2519 0.9224 0.072 Uiso 1 1 calc R U .
H22B H 0.8390 1.2824 0.8562 0.072 Uiso 1 1 calc R U .
C23 C 0.7296(5) 1.1218(4) 0.8327(3) 0.0374(14) Uani 1 1 d . . .
H23 H 0.7655 1.0777 0.8430 0.045 Uiso 1 1 calc R U .
C24 C 0.8275(5) 1.1001(4) 0.7078(3) 0.0380(14) Uani 1 1 d . . .
H24A H 0.8641 1.0624 0.7260 0.046 Uiso 1 1 calc R U .
H24B H 0.8887 1.1760 0.7291 0.046 Uiso 1 1 calc R U .
C25 C 0.7961(4) 1.0481(4) 0.6137(3) 0.0253(11) Uani 1 1 d . . .
C26 C 0.8882(5) 1.0684(4) 0.5684(3) 0.0308(13) Uani 1 1 d . . .
H26 H 0.9708 1.1185 0.5958 0.037 Uiso 1 1 calc R U .
C27 C 0.8566(4) 1.0139(4) 0.4828(3) 0.0286(12) Uani 1 1 d . . .
H27 H 0.9173 1.0269 0.4502 0.034 Uiso 1 1 calc R U .
C28 C 0.7359(4) 0.9400(4) 0.4445(3) 0.0257(11) Uani 1 1 d . . .
H28 H 0.7125 0.8999 0.3856 0.031 Uiso 1 1 calc R U .
C29 C 0.6502(4) 0.9268(4) 0.4955(3) 0.0225(11) Uani 1 1 d . . .
C30 C 0.5172(4) 0.8506(4) 0.4583(3) 0.0287(12) Uani 1 1 d . . .
H30A H 0.4749 0.8874 0.4441 0.034 Uiso 1 1 calc R U .
H30B H 0.5107 0.7887 0.4064 0.034 Uiso 1 1 calc R U .
C31 C 0.3221(4) 0.7328(4) 0.4844(3) 0.0213(11) Uani 1 1 d . . .
H31 H 0.3146 0.6695 0.4322 0.026 Uiso 1 1 calc R U .
C32 C 0.2451(4) 0.7827(4) 0.4660(3) 0.0259(12) Uani 1 1 d . . .
H32A H 0.2425 0.7748 0.4084 0.031 Uiso 1 1 calc R U .
H32B H 0.2772 0.8598 0.5055 0.031 Uiso 1 1 calc R U .
C33 C 0.1171(4) 0.7168(4) 0.4777(3) 0.0333(13) Uani 1 1 d . . .
H33A H 0.0659 0.7563 0.4883 0.040 Uiso 1 1 calc R U .
H33B H 0.0736 0.6467 0.4280 0.040 Uiso 1 1 calc R U .
C34 C 0.1450(4) 0.7013(4) 0.5535(3) 0.0322(13) Uani 1 1 d . . .
H34A H 0.0794 0.6346 0.5510 0.039 Uiso 1 1 calc R U .
H34B H 0.1514 0.7628 0.6057 0.039 Uiso 1 1 calc R U .
C35 C 0.2687(4) 0.6943(4) 0.5498(3) 0.0226(11) Uani 1 1 d . . .
H35 H 0.3253 0.7431 0.6054 0.027 Uiso 1 1 calc R U .
C36 C 0.2229(4) 0.5423(4) 0.5871(3) 0.0231(11) Uani 1 1 d . . .
H36A H 0.1466 0.5466 0.6040 0.028 Uiso 1 1 calc R U .
H36B H 0.2902 0.5889 0.6369 0.028 Uiso 1 1 calc R U .
O1W O 0.6667(4) 1.2481(3) 0.7264(3) 0.0653(13) Uani 1 1 d D . .
H1W H 0.5900 1.2230 0.7231 0.098 Uiso 1 1 d DR U .
H2W H 0.6956 1.3121 0.7338 0.098 Uiso 1 1 d DR U .
O2W O 0.4983(3) 0.6375(2) 0.5086(2) 0.0315(8) Uani 1 1 d D . .
H3W H 0.5096 0.6005 0.4623 0.047 Uiso 1 1 d DR U .
H4W H 0.5247 0.6271 0.5462 0.047 Uiso 1 1 d DR U .
O3W O 0.4449(8) 1.2118(7) 0.7699(5) 0.083(3) Uiso 0.6 1 d . . P
O30W O 0.532(3) 1.343(2) 0.8381(17) 0.093(8) Uiso 0.2 1 d . . P
O31W O 0.424(3) 1.284(2) 0.7673(18) 0.097(9) Uiso 0.2 1 d . . P
O4W O 0.8970(7) 1.4352(5) 0.7783(4) 0.073(3) Uiso 0.729(15) 1 d . . P
O40W O 0.811(2) 1.4470(16) 0.7748(12) 0.086(9) Uiso 0.271(15) 1 d . . P
O5W O 0.3962(6) 1.2821(5) 0.9354(3) 0.106(2) Uani 1 1 d . . .
O6W O 0.5236(17) 1.3896(8) 0.6996(7) 0.119(6) Uiso 0.68(3) 1 d . . P
O60W O 0.446(3) 1.3750(17) 0.7105(14) 0.116(12) Uiso 0.32(3) 1 d . . P
O7W O 0.982(2) 1.5246(16) 0.9197(18) 0.199(10) Uiso 0.55(3) 1 d . . P
O70W O 0.9307(17) 1.5402(12) 0.9614(12) 0.113(9) Uiso 0.45(3) 1 d . . P
O8W O 1.0820(10) 1.3643(5) 0.7898(4) 0.024(2) Uiso 0.59(3) 1 d . . P
O80W O 1.1237(13) 1.3518(7) 0.7854(5) 0.018(4) Uiso 0.41(3) 1 d . . P
O9W O 0.2086(4) 1.0679(4) 0.8932(3) 0.0712(14) Uani 1 1 d . . .
O10W O 0.3553(13) 1.4849(13) 0.9889(10) 0.324(8) Uani 1 1 d . . .
O11W O 0.3091(13) 1.3655(11) 0.7873(9) 0.133(5) Uiso 0.5 1 d . . P
O12W O 0.6466(16) 1.4793(14) 0.8500(11) 0.177(7) Uiso 0.5 1 d . . P
O13W O 0.8721(10) 1.7017(11) 1.0754(7) 0.138(7) Uiso 0.67(2) 1 d . . P
O130 O 0.867(3) 1.604(3) 1.045(2) 0.200(18) Uiso 0.33(2) 1 d . . P
O14W O 1.1421(9) 1.1606(9) 0.7199(6) 0.087(4) Uiso 0.611(17) 1 d . . P
O140 O 1.0790(15) 1.0783(15) 0.7065(9) 0.092(7) Uiso 0.389(17) 1 d . . P
O15W O 0.1549(8) 0.9794(9) 0.7155(6) 0.037(4) Uiso 0.51(4) 1 d . . P
O150 O 0.1703(11) 0.9533(13) 0.7300(8) 0.063(5) Uiso 0.49(4) 1 d . . P
O16W O -0.0220(7) 1.0755(8) 0.8772(4) 0.067(3) Uiso 0.77(2) 1 d . . P
O160 O 0.024(3) 1.144(3) 0.8861(15) 0.084(11) Uiso 0.23(2) 1 d . . P
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'
Cl Cl 0.1484 0.1585 '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_3
C1 N1 C5 118.3(4) .
C6 N2 C7 112.4(4) .
C12 N3 C11 115.2(4) .
C13 N4 C17 118.5(5) .
C18 N5 C19 114.7(4) .
C24 N6 C23 113.9(4) .
C29 N7 C25 118.2(4) .
C30 N8 C31 113.5(4) .
C36 N9 C35 113.9(3) .
N1 C1 C2 122.9(4) .
N1 C1 C36 115.8(4) 2_666
C2 C1 C36 121.3(4) 2_666
C1 C2 C3 118.7(5) .
C4 C3 C2 118.8(5) .
C3 C4 C5 119.3(5) .
N1 C5 C4 122.0(5) .
N1 C5 C6 116.6(4) .
C4 C5 C6 121.4(4) .
C5 C6 N2 111.2(4) .
N2 C7 C11 110.9(4) .
N2 C7 C8 112.8(4) .
C11 C7 C8 105.8(4) .
C9 C8 C7 105.5(5) .
C8 C9 C10 103.4(5) .
C11 C10 C9 100.7(4) .
N3 C11 C10 113.6(4) .
N3 C11 C7 109.3(4) .
C10 C11 C7 104.7(4) .
N3 C12 C13 108.3(4) .
N4 C13 C14 123.7(5) .
N4 C13 C12 113.5(5) .
C14 C13 C12 122.8(5) .
C15 C14 C13 117.1(6) .
C14 C15 C16 120.2(6) .
C17 C16 C15 118.3(6) .
N4 C17 C16 122.2(6) .
N4 C17 C18 114.9(5) .
C16 C17 C18 122.9(5) .
N5 C18 C17 109.2(4) .
N5 C19 C23 110.0(4) .
N5 C19 C20 112.9(4) .
C23 C19 C20 104.4(5) .
C21 C20 C19 101.5(5) .
C20 C21 C22 107.3(7) .
C21 C22 C23 105.6(6) .
N6 C23 C19 110.8(4) .
N6 C23 C22 113.1(5) .
C19 C23 C22 104.6(5) .
N6 C24 C25 109.8(4) .
N7 C25 C26 122.9(5) .
N7 C25 C24 116.7(4) .
C26 C25 C24 120.3(4) .
C27 C26 C25 118.2(5) .
C26 C27 C28 119.8(5) .
C27 C28 C29 117.5(5) .
N7 C29 C28 123.4(4) .
N7 C29 C30 116.1(4) .
C28 C29 C30 120.5(4) .
N8 C30 C29 110.5(4) .
N8 C31 C32 112.4(4) .
N8 C31 C35 109.4(4) .
C32 C31 C35 107.0(4) .
C31 C32 C33 102.4(4) .
C34 C33 C32 104.1(4) .
C33 C34 C35 105.7(4) .
N9 C35 C34 112.3(4) .
N9 C35 C31 109.2(3) .
C34 C35 C31 105.4(4) .
N9 C36 C1 110.6(4) 2_666
O31W O3W O30W 58.7(16) .
O31W O30W O3W 45.0(14) .
O3W O31W O30W 76.3(19) .
O7W O70W O130 165(2) .
O13W O130 O70W 129(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.339(6) .
N1 C5 1.352(6) .
N2 C6 1.492(6) .
N2 C7 1.494(6) .
N3 C12 1.491(6) .
N3 C11 1.502(6) .
N4 C13 1.321(7) .
N4 C17 1.346(6) .
N5 C18 1.469(7) .
N5 C19 1.506(7) .
N6 C24 1.487(6) .
N6 C23 1.498(6) .
N7 C29 1.327(6) .
N7 C25 1.330(6) .
N8 C30 1.494(6) .
N8 C31 1.510(5) .
N9 C36 1.488(6) .
N9 C35 1.511(5) .
C1 C2 1.383(6) .
C1 C36 1.497(6) 2_666
C2 C3 1.390(7) .
C3 C4 1.384(7) .
C4 C5 1.386(7) .
C5 C6 1.490(7) .
C7 C11 1.532(7) .
C7 C8 1.534(7) .
C8 C9 1.523(8) .
C9 C10 1.540(7) .
C10 C11 1.527(7) .
C12 C13 1.518(7) .
C13 C14 1.381(8) .
C14 C15 1.379(9) .
C15 C16 1.386(9) .
C16 C17 1.370(8) .
C17 C18 1.509(8) .
C19 C23 1.517(8) .
C19 C20 1.554(7) .
C20 C21 1.458(10) .
C21 C22 1.493(11) .
C22 C23 1.549(8) .
C24 C25 1.512(7) .
C25 C26 1.389(7) .
C26 C27 1.378(7) .
C27 C28 1.385(7) .
C28 C29 1.394(6) .
C29 C30 1.500(6) .
C31 C32 1.520(6) .
C31 C35 1.550(6) .
C32 C33 1.543(6) .
C33 C34 1.530(7) .
C34 C35 1.538(6) .
C36 C1 1.497(6) 2_666
O3W O31W 1.24(3) .
O3W O30W 1.70(3) .
O30W O31W 1.50(4) .
O4W O40W 1.13(2) .
O6W O60W 0.92(3) .
O7W O70W 0.99(2) .
O70W O130 1.79(4) .
O8W O80W 0.601(9) .
O13W O130 1.32(3) .
O14W O140 1.092(15) .
O15W O150 0.633(13) .
O16W O160 0.91(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_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 1.2(6) . .
C5 N1 C1 C36 179.1(4) . 2_666
N1 C1 C2 C3 -2.2(7) . .
C36 C1 C2 C3 179.9(4) 2_666 .
C1 C2 C3 C4 1.5(7) . .
C2 C3 C4 C5 0.1(7) . .
C1 N1 C5 C4 0.6(6) . .
C1 N1 C5 C6 -177.1(4) . .
C3 C4 C5 N1 -1.3(7) . .
C3 C4 C5 C6 176.3(4) . .
N1 C5 C6 N2 -33.0(5) . .
C4 C5 C6 N2 149.3(4) . .
C7 N2 C6 C5 -175.6(4) . .
C6 N2 C7 C11 161.6(4) . .
C6 N2 C7 C8 -80.0(5) . .
N2 C7 C8 C9 -115.6(5) . .
C11 C7 C8 C9 5.8(5) . .
C7 C8 C9 C10 -30.9(6) . .
C8 C9 C10 C11 43.9(6) . .
C12 N3 C11 C10 -71.5(6) . .
C12 N3 C11 C7 172.0(4) . .
C9 C10 C11 N3 -159.5(4) . .
C9 C10 C11 C7 -40.3(5) . .
N2 C7 C11 N3 -93.6(5) . .
C8 C7 C11 N3 143.8(4) . .
N2 C7 C11 C10 144.4(4) . .
C8 C7 C11 C10 21.8(5) . .
C11 N3 C12 C13 -170.3(4) . .
C17 N4 C13 C14 -1.7(8) . .
C17 N4 C13 C12 178.1(4) . .
N3 C12 C13 N4 -28.3(6) . .
N3 C12 C13 C14 151.4(5) . .
N4 C13 C14 C15 1.8(8) . .
C12 C13 C14 C15 -177.9(5) . .
C13 C14 C15 C16 0.2(9) . .
C14 C15 C16 C17 -2.1(9) . .
C13 N4 C17 C16 -0.4(8) . .
C13 N4 C17 C18 -179.4(5) . .
C15 C16 C17 N4 2.3(9) . .
C15 C16 C17 C18 -178.9(5) . .
C19 N5 C18 C17 177.1(4) . .
N4 C17 C18 N5 21.8(7) . .
C16 C17 C18 N5 -157.2(5) . .
C18 N5 C19 C23 -171.8(4) . .
C18 N5 C19 C20 72.0(6) . .
N5 C19 C20 C21 158.4(7) . .
C23 C19 C20 C21 38.9(7) . .
C19 C20 C21 C22 -39.3(9) . .
C20 C21 C22 C23 25.0(10) . .
C24 N6 C23 C19 -172.2(4) . .
C24 N6 C23 C22 70.7(6) . .
N5 C19 C23 N6 92.5(5) . .
C20 C19 C23 N6 -146.1(4) . .
N5 C19 C23 C22 -145.3(4) . .
C20 C19 C23 C22 -23.9(6) . .
C21 C22 C23 N6 121.3(7) . .
C21 C22 C23 C19 0.6(7) . .
C23 N6 C24 C25 167.4(4) . .
C29 N7 C25 C26 1.0(7) . .
C29 N7 C25 C24 -175.5(4) . .
N6 C24 C25 N7 -21.2(6) . .
N6 C24 C25 C26 162.3(4) . .
N7 C25 C26 C27 -0.5(7) . .
C24 C25 C26 C27 175.8(4) . .
C25 C26 C27 C28 -1.0(7) . .
C26 C27 C28 C29 2.0(7) . .
C25 N7 C29 C28 0.1(7) . .
C25 N7 C29 C30 -179.7(4) . .
C27 C28 C29 N7 -1.6(7) . .
C27 C28 C29 C30 178.3(4) . .
C31 N8 C30 C29 -179.2(4) . .
N7 C29 C30 N8 -26.2(6) . .
C28 C29 C30 N8 153.9(4) . .
C30 N8 C31 C32 -63.0(5) . .
C30 N8 C31 C35 178.2(4) . .
N8 C31 C32 C33 -151.7(4) . .
C35 C31 C32 C33 -31.6(5) . .
C31 C32 C33 C34 39.5(5) . .
C32 C33 C34 C35 -32.8(5) . .
C36 N9 C35 C34 -73.4(5) . .
C36 N9 C35 C31 170.1(4) . .
C33 C34 C35 N9 -105.7(4) . .
C33 C34 C35 C31 13.1(5) . .
N8 C31 C35 N9 -105.3(4) . .
C32 C31 C35 N9 132.6(4) . .
N8 C31 C35 C34 133.9(4) . .
C32 C31 C35 C34 11.8(5) . .
C35 N9 C36 C1 178.4(4) . 2_666
O7W O70W O130 O13W 29(10) . .
