#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:50:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178447 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/68/4026877.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_4026877
loop_
_publ_author_name
'Feng Wu'
'Li-Hui Wu'
'Xin Xiao'
'Yun-Qian Zhang'
'Sai-Feng Xue'
'Zhu Tao'
'Anthony I. Day'
_publ_section_title
;
 Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              606
_journal_page_last               611
_journal_paper_doi               10.1021/jo2021778
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C135 H258 Cl6 K6 N60 O87'
_chemical_formula_weight         4561.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.186(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2298(8)
_cell_length_b                   33.2253(11)
_cell_length_c                   29.4252(10)
_cell_measurement_temperature    273(2)
_cell_volume                     19696.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121009
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.93
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             9148
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2680
_refine_ls_number_reflns         34668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          4.520
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2885
_reflns_number_gt                19646
_reflns_number_total             34668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2021778_si_005.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4026877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O31 O 0.51694(17) 1.07962(10) 0.39848(10) 0.0281(8) Uani 1 1 d .
O32 O 0.0954(2) 0.96450(13) 0.57167(13) 0.0525(11) Uani 1 1 d .
O33 O 0.8115(2) 0.57745(12) 0.34431(16) 0.0555(12) Uani 1 1 d .
O34 O 0.6627(2) 0.94693(13) 0.14468(15) 0.0611(13) Uani 1 1 d .
O35 O -0.09417(19) 0.95368(13) 0.45307(14) 0.0509(11) Uani 1 1 d .
O36 O 0.5919(2) 1.01561(16) 0.09831(16) 0.0695(14) Uani 1 1 d .
O37 O -0.0013(2) 0.91851(13) 0.51971(16) 0.0599(12) Uani 1 1 d .
O38 O -0.2020(2) 0.92466(15) 0.49957(18) 0.0681(14) Uani 1 1 d .
O39 O 0.6325(2) 0.94501(18) 0.39517(17) 0.0795(16) Uani 1 1 d .
O40 O 0.6096(3) 0.86411(17) 0.12003(17) 0.0806(16) Uani 1 1 d .
O41 O 0.3134(3) 1.11723(15) 0.38823(19) 0.0830(16) Uani 1 1 d .
O42 O 0.4202(3) 1.11252(18) 0.4575(2) 0.0910(18) Uani 1 1 d .
O43 O 0.0683(3) 0.86436(17) 0.4648(2) 0.0907(18) Uani 1 1 d .
O44 O -0.0463(4) 0.82876(17) 0.42049(18) 0.096(2) Uani 1 1 d .
O45 O 0.3408(3) 1.06885(17) 0.51090(19) 0.0835(16) Uani 1 1 d .
O46 O 0.8647(3) 0.84168(18) 0.1489(2) 0.103(2) Uani 1 1 d .
O47 O -0.2406(3) 0.9172(2) 0.3975(2) 0.0938(19) Uani 1 1 d .
O48 O -0.0906(3) 0.7683(2) 0.0458(2) 0.108(2) Uani 1 1 d .
O49 O 0.1676(3) 0.7909(2) 0.1109(2) 0.110(2) Uani 1 1 d .
O50 O 0.0176(5) 0.90490(19) 0.0605(2) 0.121(3) Uani 1 1 d .
O51 O 0.8841(3) 0.6798(3) 0.4674(3) 0.126(3) Uani 1 1 d .
O52 O 0.9078(3) 0.8073(2) 0.5040(2) 0.107(2) Uani 1 1 d .
O53 O 0.8226(4) 0.7419(2) 0.1122(2) 0.116(2) Uani 1 1 d .
O54 O 0.3284(3) 0.7614(3) 0.3799(2) 0.138(3) Uani 1 1 d .
O55 O 0.6288(4) 1.0263(2) 0.3805(3) 0.126(3) Uani 1 1 d .
O56 O 0.8906(3) 0.87707(18) 0.5580(3) 0.131(3) Uani 1 1 d .
O57 O 0.1873(4) 1.1572(3) 0.3729(2) 0.136(3) Uani 1 1 d .
O58 O 0.5021(4) 1.1630(2) 0.5142(3) 0.129(3) Uani 1 1 d .
O59 O 0.4763(3) 0.8573(3) 0.0970(3) 0.161(4) Uani 1 1 d .
O60 O 0.8064(5) 0.9185(3) 0.1383(3) 0.080(3) Uani 0.60 1 d P
O61 O 0.4789(5) 0.9535(4) 0.0884(3) 0.202(5) Uani 1 1 d .
O62 O 0.6377(5) 1.1338(3) 0.3987(4) 0.188(4) Uani 1 1 d .
O63 O 0.4043(5) 0.7805(3) 0.1251(4) 0.189(4) Uani 1 1 d .
O64 O 0.2851(10) 0.7601(7) 0.1572(7) 0.282(16) Uani 0.70 1 d P
O65 O 0.1933(6) 0.8415(4) 0.5137(4) 0.161(5) Uani 0.80 1 d P
O66 O 0.7605(6) 0.9020(3) 0.0548(4) 0.238(7) Uani 1 1 d .
O67 O 0.7370(5) 0.4419(5) 0.2078(3) 0.228(6) Uani 1 1 d .
O68 O 0.8898(6) 0.6058(4) 0.4941(4) 0.209(5) Uani 1 1 d .
O69 O 0.6760(12) 0.5103(5) 0.4336(5) 0.311(13) Uani 1 1 d .
O70 O 0.2908(9) 0.8060(3) 0.4601(5) 0.265(7) Uani 1 1 d .
O71 O 0.6397(10) 1.0629(8) 0.0290(10) 0.40(2) Uani 1 1 d .
O72 O 0.8780(9) 0.5410(3) 0.4296(3) 0.268(8) Uani 1 1 d .
O73 O 0.2242(7) 0.7276(5) 0.0657(7) 0.320(10) Uani 1 1 d .
O75 O 0.6017(8) 0.7150(4) 0.3183(4) 0.262(8) Uani 1 1 d .
O76 O 0.9048(9) 0.1440(4) 0.1959(4) 0.274(9) Uani 1 1 d .
O77 O 0.7416(7) 0.2229(6) -0.0166(7) 0.379(15) Uani 1 1 d .
O78 O 0.7478(8) 0.9308(6) -0.0324(7) 0.362(13) Uani 1 1 d .
O79 O 0.6124(7) 1.1917(8) 0.4775(5) 0.370(15) Uani 1 1 d .
O80 O 0.0375(7) 0.9851(6) 0.0383(6) 0.319(10) Uani 1 1 d .
O81 O 0.5000 1.0000 0.0000 0.50(3) Uani 1 2 d S
O82 O 0.6404(17) 0.2059(7) 0.0340(11) 0.56(3) Uani 1 1 d .
O83 O 0.4337(6) 0.7802(10) 0.0354(4) 0.45(2) Uani 1 1 d .
O84 O 0.8693(8) 0.9221(4) 0.1123(6) 0.091(5) Uani 0.40 1 d P
O85 O 0.2967(11) 0.7221(16) 0.1490(6) 0.37(3) Uani 0.50 1 d P
O86 O 0.1730(9) 0.8148(4) 0.4628(6) 0.137(6) Uani 0.50 1 d P
O87 O 0.3897(9) 0.8530(6) -0.0019(7) 0.309(9) Uani 1 1 d .
O88 O 0.6427(11) 1.108(2) 0.0345(10) 0.44(5) Uani 0.50 1 d P
O89 O 0.717(3) 1.1799(19) 0.416(3) 1.31(9) Uani 1 1 d .
O90 O 0.625(2) 1.0169(10) -0.0270(12) 0.28(2) Uani 0.50 1 d P
O91 O 0.6466(17) 0.5498(7) 0.5475(15) 0.72(3) Uani 1 1 d .
O92 O 0.924(3) 0.8932(18) 0.0629(18) 1.16(8) Uani 1 1 d .
Cl1 Cl -0.10511(8) 0.90261(6) 0.36201(6) 0.0621(5) Uani 1 1 d .
Cl2 Cl 0.72934(10) 0.81551(6) 0.08655(7) 0.0753(6) Uani 1 1 d .
Cl3 Cl 0.01251(12) 0.81748(6) 0.11186(7) 0.0851(6) Uani 1 1 d .
Cl4 Cl 0.24426(12) 0.92994(11) 0.56774(8) 0.1239(11) Uani 1 1 d .
Cl5 Cl 0.8115(2) 0.61434(11) 0.22552(15) 0.1621(14) Uani 1 1 d .
Cl6 Cl 0.32336(18) 0.76034(12) 0.25999(14) 0.1552(13) Uani 1 1 d .
K1 K 0.07267(6) 0.08955(3) 0.20013(5) 0.0394(3) Uani 1 1 d .
K2 K 0.43950(6) 0.77162(4) 0.33090(5) 0.0434(3) Uani 1 1 d .
K3 K 0.25769(6) 0.81957(4) 0.31865(5) 0.0432(3) Uani 1 1 d .
K4 K 0.77525(6) 0.65906(4) 0.30456(5) 0.0430(3) Uani 1 1 d .
K5 K 0.27132(6) 0.69652(4) 0.30522(5) 0.0421(3) Uani 1 1 d .
K6 K 0.73469(6) 0.54711(4) 0.23359(4) 0.0362(3) Uani 1 1 d .
C1 C 0.6662(3) 0.63225(15) 0.40206(19) 0.0319(12) Uani 1 1 d .
C2 C 0.5937(2) 0.65818(16) 0.45247(18) 0.0321(12) Uani 1 1 d .
C3 C 0.5567(2) 0.62593(15) 0.42098(18) 0.0315(12) Uani 1 1 d .
C4 C 0.5022(3) 0.68809(17) 0.41111(19) 0.0347(13) Uani 1 1 d .
C5 C 0.5973(2) 0.58321(15) 0.35640(18) 0.0307(12) Uani 1 1 d .
H5A H 0.5686 0.5622 0.3664 0.037 Uiso 1 1 calc R
H5B H 0.6397 0.5710 0.3517 0.037 Uiso 1 1 calc R
C6 C 0.4494(2) 0.63133(16) 0.36747(18) 0.0326(12) Uani 1 1 d .
H6A H 0.4419 0.6040 0.3773 0.039 Uiso 1 1 calc R
H6B H 0.4091 0.6465 0.3709 0.039 Uiso 1 1 calc R
C7 C 0.6070(3) 0.60784(14) 0.27836(18) 0.0301(12) Uani 1 1 d .
C8 C 0.4985(2) 0.59925(15) 0.29813(18) 0.0288(12) Uani 1 1 d .
C9 C 0.4960(2) 0.61387(15) 0.24778(18) 0.0303(12) Uani 1 1 d .
C10 C 0.4397(2) 0.66057(15) 0.29015(19) 0.0303(12) Uani 1 1 d .
C11 C 0.5911(3) 0.62771(14) 0.19766(18) 0.0303(12) Uani 1 1 d .
H11A H 0.5610 0.6170 0.1731 0.036 Uiso 1 1 calc R
H11B H 0.6335 0.6143 0.1964 0.036 Uiso 1 1 calc R
C12 C 0.4446(2) 0.67744(15) 0.20897(18) 0.0314(12) Uani 1 1 d .
H12A H 0.4047 0.6926 0.2133 0.038 Uiso 1 1 calc R
H12B H 0.4353 0.6605 0.1824 0.038 Uiso 1 1 calc R
C13 C 0.6600(3) 0.68890(15) 0.20123(18) 0.0317(12) Uani 1 1 d .
C14 C 0.5491(2) 0.69801(14) 0.17087(17) 0.0276(11) Uani 1 1 d .
C15 C 0.5872(2) 0.73976(15) 0.17071(19) 0.0320(12) Uani 1 1 d .
C16 C 0.4961(2) 0.74418(15) 0.21537(19) 0.0324(12) Uani 1 1 d .
C17 C 0.7085(3) 0.75696(16) 0.19786(19) 0.0348(13) Uani 1 1 d .
H17A H 0.7056 0.7762 0.1730 0.042 Uiso 1 1 calc R
H17B H 0.7494 0.7420 0.1965 0.042 Uiso 1 1 calc R
C18 C 0.5613(3) 0.80668(15) 0.20931(19) 0.0339(13) Uani 1 1 d .
H18A H 0.5773 0.8189 0.1824 0.041 Uiso 1 1 calc R
H18B H 0.5193 0.8193 0.2143 0.041 Uiso 1 1 calc R
C19 C 0.7529(2) 0.76769(16) 0.2782(2) 0.0341(13) Uani 1 1 d .
C20 C 0.6795(2) 0.81778(14) 0.24691(18) 0.0289(12) Uani 1 1 d .
C21 C 0.7046(2) 0.82877(14) 0.29769(19) 0.0300(12) Uani 1 1 d .
C22 C 0.5890(2) 0.82187(15) 0.29060(19) 0.0312(12) Uani 1 1 d .
C23 C 0.7848(3) 0.79161(16) 0.35638(19) 0.0363(13) Uani 1 1 d .
H23A H 0.7987 0.8180 0.3678 0.044 Uiso 1 1 calc R
H23B H 0.8246 0.7758 0.3534 0.044 Uiso 1 1 calc R
C24 C 0.6390(3) 0.84126(16) 0.36720(19) 0.0360(13) Uani 1 1 d .
H24A H 0.6739 0.8606 0.3756 0.043 Uiso 1 1 calc R
H24B H 0.5968 0.8548 0.3692 0.043 Uiso 1 1 calc R
C25 C 0.7539(3) 0.73223(17) 0.40038(19) 0.0348(13) Uani 1 1 d .
C26 C 0.7070(3) 0.79311(16) 0.42107(19) 0.0348(13) Uani 1 1 d .
C27 C 0.6840(3) 0.75884(16) 0.45262(18) 0.0343(13) Uani 1 1 d .
C28 C 0.5909(3) 0.78963(16) 0.41414(19) 0.0344(13) Uani 1 1 d .
C29 C 0.7142(3) 0.68358(16) 0.45544(19) 0.0356(13) Uani 1 1 d .
H29A H 0.7559 0.6703 0.4511 0.043 Uiso 1 1 calc R
H29B H 0.7114 0.6865 0.4880 0.043 Uiso 1 1 calc R
C30 C 0.5667(3) 0.73302(16) 0.46459(19) 0.0365(13) Uani 1 1 d .
H30A H 0.5834 0.7279 0.4960 0.044 Uiso 1 1 calc R
H30B H 0.5242 0.7464 0.4649 0.044 Uiso 1 1 calc R
C31 C 0.5913(3) 0.64318(17) 0.50122(19) 0.0380(13) Uani 1 1 d .
H31A H 0.6323 0.6495 0.5196 0.046 Uiso 1 1 calc R
H31B H 0.5545 0.6553 0.5152 0.046 Uiso 1 1 calc R
C32 C 0.5823(5) 0.5990(3) 0.4966(3) 0.088(3) Uani 1 1 d .
H32A H 0.5628 0.5880 0.5229 0.105 Uiso 1 1 calc R
H32B H 0.6245 0.5858 0.4938 0.105 Uiso 1 1 calc R
C33 C 0.5358(3) 0.59311(17) 0.4534(2) 0.0420(14) Uani 1 1 d .
H33A H 0.4899 0.5965 0.4596 0.050 Uiso 1 1 calc R
H33B H 0.5414 0.5666 0.4406 0.050 Uiso 1 1 calc R
C34 C 0.4636(3) 0.55827(15) 0.29633(19) 0.0349(13) Uani 1 1 d .
H34A H 0.4953 0.5365 0.2948 0.042 Uiso 1 1 calc R
H34B H 0.4390 0.5544 0.3228 0.042 Uiso 1 1 calc R
C35 C 0.4179(3) 0.56048(16) 0.2536(2) 0.0399(14) Uani 1 1 d .
H35A H 0.3784 0.5759 0.2586 0.048 Uiso 1 1 calc R
H35B H 0.4047 0.5337 0.2431 0.048 Uiso 1 1 calc R
C36 C 0.4582(3) 0.58147(16) 0.2191(2) 0.0399(14) Uani 1 1 d .
H36A H 0.4294 0.5934 0.1945 0.048 Uiso 1 1 calc R
H36B H 0.4884 0.5629 0.2063 0.048 Uiso 1 1 calc R
C37 C 0.5267(3) 0.68921(17) 0.12070(18) 0.0376(13) Uani 1 1 d .
H37A H 0.4818 0.6987 0.1127 0.045 Uiso 1 1 calc R
H37B H 0.5288 0.6606 0.1143 0.045 Uiso 1 1 calc R
C38 C 0.5771(3) 0.71291(18) 0.0947(2) 0.0505(16) Uani 1 1 d .
H38A H 0.6191 0.6987 0.0953 0.061 Uiso 1 1 calc R
H38B H 0.5602 0.7175 0.0633 0.061 Uiso 1 1 calc R
C39 C 0.5848(3) 0.75277(16) 0.12121(19) 0.0395(14) Uani 1 1 d .
H39A H 0.6254 0.7665 0.1151 0.047 Uiso 1 1 calc R
H39B H 0.5474 0.7705 0.1133 0.047 Uiso 1 1 calc R
C40 C 0.7035(3) 0.85161(16) 0.2169(2) 0.0404(14) Uani 1 1 d .
H40A H 0.7182 0.8409 0.1889 0.049 Uiso 1 1 calc R
H40B H 0.6685 0.8711 0.2094 0.049 Uiso 1 1 calc R
C41 C 0.7610(3) 0.87056(18) 0.2464(2) 0.0450(15) Uani 1 1 d .
H41A H 0.7684 0.8980 0.2369 0.054 Uiso 1 1 calc R
H41B H 0.8014 0.8552 0.2445 0.054 Uiso 1 1 calc R
C42 C 0.7393(3) 0.86952(16) 0.2946(2) 0.0417(15) Uani 1 1 d .
H42A H 0.7091 0.8915 0.2994 0.050 Uiso 1 1 calc R
H42B H 0.7774 0.8714 0.3171 0.050 Uiso 1 1 calc R
C43 C 0.7445(3) 0.82363(18) 0.4535(2) 0.0464(16) Uani 1 1 d .
H43A H 0.7919 0.8185 0.4562 0.056 Uiso 1 1 calc R
H43B H 0.7365 0.8510 0.4431 0.056 Uiso 1 1 calc R
C44 C 0.7150(4) 0.8162(2) 0.4987(2) 0.066(2) Uani 1 1 d .
H44A H 0.7440 0.8266 0.5240 0.079 Uiso 1 1 calc R
H44B H 0.6718 0.8288 0.4987 0.079 Uiso 1 1 calc R
C45 C 0.7092(3) 0.77050(19) 0.5018(2) 0.0490(16) Uani 1 1 d .
H45A H 0.6777 0.7627 0.5232 0.059 Uiso 1 1 calc R
H45B H 0.7518 0.7582 0.5108 0.059 Uiso 1 1 calc R
C46 C 0.1738(2) 0.89705(15) 0.38675(17) 0.0287(12) Uani 1 1 d .
C47 C 0.1713(2) 0.96131(14) 0.41996(16) 0.0236(11) Uani 1 1 d .
C48 C 0.1111(2) 0.95588(14) 0.38418(17) 0.0261(11) Uani 1 1 d .
C49 C 0.1746(2) 1.01115(15) 0.36269(17) 0.0266(11) Uani 1 1 d .
C50 C 0.0694(2) 0.89488(15) 0.33691(17) 0.0277(12) Uani 1 1 d .
H50A H 0.0261 0.9042 0.3439 0.033 Uiso 1 1 calc R
H50B H 0.0725 0.8665 0.3446 0.033 Uiso 1 1 calc R
C51 C 0.0749(2) 0.99637(14) 0.31135(17) 0.0257(11) Uani 1 1 d .
H51A H 0.0797 1.0243 0.3026 0.031 Uiso 1 1 calc R
H51B H 0.0296 0.9926 0.3187 0.031 Uiso 1 1 calc R
C52 C 0.1081(2) 0.87290(15) 0.26422(18) 0.0291(12) Uani 1 1 d .
C53 C 0.0502(2) 0.93378(14) 0.26136(18) 0.0283(12) Uani 1 1 d .
C54 C 0.0709(2) 0.92359(14) 0.21267(17) 0.0269(11) Uani 1 1 d .
C55 C 0.1150(2) 0.98611(16) 0.23616(18) 0.0296(12) Uani 1 1 d .
C56 C 0.1397(2) 0.86473(15) 0.18531(18) 0.0311(12) Uani 1 1 d .
H56A H 0.1419 0.8364 0.1935 0.037 Uiso 1 1 calc R
H56B H 0.1125 0.8671 0.1565 0.037 Uiso 1 1 calc R
C57 C 0.1390(2) 0.96423(15) 0.15925(17) 0.0307(12) Uani 1 1 d .
H57A H 0.1389 0.9929 0.1527 0.037 Uiso 1 1 calc R
H57B H 0.1110 0.9512 0.1351 0.037 Uiso 1 1 calc R
C58 C 0.2613(2) 0.85917(16) 0.19969(19) 0.0320(12) Uani 1 1 d .
C59 C 0.2228(2) 0.90845(15) 0.14638(18) 0.0308(12) Uani 1 1 d .
C60 C 0.3007(3) 0.90894(15) 0.15209(18) 0.0308(12) Uani 1 1 d .
C61 C 0.2605(3) 0.97207(16) 0.17114(18) 0.0335(13) Uani 1 1 d .
C62 C 0.3834(2) 0.86381(15) 0.20138(18) 0.0296(12) Uani 1 1 d .
H62A H 0.3821 0.8358 0.2105 0.035 Uiso 1 1 calc R
H62B H 0.4115 0.8657 0.1764 0.035 Uiso 1 1 calc R
C63 C 0.3819(2) 0.96552(16) 0.17671(18) 0.0328(12) Uani 1 1 d .
H63A H 0.3790 0.9942 0.1710 0.039 Uiso 1 1 calc R
H63B H 0.4084 0.9540 0.1541 0.039 Uiso 1 1 calc R
C64 C 0.4116(2) 0.87485(15) 0.28361(18) 0.0271(12) Uani 1 1 d .
C65 C 0.4536(2) 0.92323(15) 0.23546(18) 0.0292(12) Uani 1 1 d .
C66 C 0.4785(2) 0.93254(14) 0.28667(17) 0.0271(11) Uani 1 1 d .
C67 C 0.4167(2) 0.98738(14) 0.25533(18) 0.0277(11) Uani 1 1 d .
C68 C 0.4616(2) 0.89333(15) 0.36008(17) 0.0274(11) Uani 1 1 d .
H68A H 0.5065 0.9024 0.3691 0.033 Uiso 1 1 calc R
H68B H 0.4603 0.8645 0.3651 0.033 Uiso 1 1 calc R
C69 C 0.4599(2) 0.99422(14) 0.33602(18) 0.0305(12) Uani 1 1 d .
H69A H 0.4566 1.0229 0.3299 0.037 Uiso 1 1 calc R
H69B H 0.5039 0.9891 0.3508 0.037 Uiso 1 1 calc R
C70 C 0.3613(2) 0.89494(15) 0.40198(17) 0.0280(12) Uani 1 1 d .
C71 C 0.4228(2) 0.95433(14) 0.40384(17) 0.0281(12) Uani 1 1 d .
C72 C 0.3616(2) 0.96038(15) 0.43224(17) 0.0269(11) Uani 1 1 d .
C73 C 0.3590(2) 1.00803(15) 0.37307(18) 0.0301(12) Uani 1 1 d .
C74 C 0.2655(2) 0.91235(15) 0.44586(17) 0.0282(11) Uani 1 1 d .
H74A H 0.2641 0.8837 0.4518 0.034 Uiso 1 1 calc R
H74B H 0.2651 0.9262 0.4748 0.034 Uiso 1 1 calc R
C75 C 0.2673(2) 1.01291(15) 0.42402(18) 0.0281(12) Uani 1 1 d .
H75A H 0.2676 1.0099 0.4568 0.034 Uiso 1 1 calc R
H75B H 0.2684 1.0415 0.4173 0.034 Uiso 1 1 calc R
C76 C 0.1434(2) 0.96984(17) 0.46528(18) 0.0349(13) Uani 1 1 d .
H76A H 0.1385 0.9453 0.4825 0.042 Uiso 1 1 calc R
H76B H 0.1713 0.9885 0.4837 0.042 Uiso 1 1 calc R
C77 C 0.0763(3) 0.98838(17) 0.45036(18) 0.0363(13) Uani 1 1 d .
H77A H 0.0811 1.0161 0.4407 0.044 Uiso 1 1 calc R
H77B H 0.0473 0.9876 0.4748 0.044 Uiso 1 1 calc R
C78 C 0.0494(2) 0.96187(16) 0.41035(18) 0.0336(12) Uani 1 1 d .
H78A H 0.0142 0.9753 0.3916 0.040 Uiso 1 1 calc R
H78B H 0.0331 0.9364 0.4209 0.040 Uiso 1 1 calc R
C79 C -0.0253(2) 0.93732(15) 0.25611(18) 0.0321(12) Uani 1 1 d .
H79A H -0.0442 0.9280 0.2834 0.039 Uiso 1 1 calc R
H79B H -0.0390 0.9649 0.2500 0.039 Uiso 1 1 calc R
C80 C -0.0461(2) 0.91035(16) 0.21556(19) 0.0363(13) Uani 1 1 d .
H80A H -0.0902 0.9173 0.2022 0.044 Uiso 1 1 calc R
H80B H -0.0455 0.8823 0.2245 0.044 Uiso 1 1 calc R
C81 C 0.0060(2) 0.91869(16) 0.18213(19) 0.0347(13) Uani 1 1 d .
H81A H -0.0046 0.9430 0.1648 0.042 Uiso 1 1 calc R
H81B H 0.0089 0.8964 0.1611 0.042 Uiso 1 1 calc R
C82 C 0.2032(3) 0.89740(19) 0.09649(19) 0.0460(15) Uani 1 1 d .
H82A H 0.1693 0.8766 0.0942 0.055 Uiso 1 1 calc R
H82B H 0.1866 0.9208 0.0793 0.055 Uiso 1 1 calc R
C83 C 0.2635(4) 0.8830(5) 0.0801(3) 0.136(5) Uani 1 1 d .
H83A H 0.2635 0.8896 0.0479 0.164 Uiso 1 1 calc R
H83B H 0.2653 0.8539 0.0830 0.164 Uiso 1 1 calc R
C84 C 0.3222(3) 0.90033(18) 0.10482(19) 0.0422(14) Uani 1 1 d .
H84A H 0.3354 0.9249 0.0903 0.051 Uiso 1 1 calc R
H84B H 0.3589 0.8815 0.1065 0.051 Uiso 1 1 calc R
C85 C 0.5160(3) 0.91778(16) 0.21018(19) 0.0356(13) Uani 1 1 d .
H85A H 0.5098 0.9289 0.1796 0.043 Uiso 1 1 calc R
H85B H 0.5279 0.8896 0.2083 0.043 Uiso 1 1 calc R
C86 C 0.5686(3) 0.94120(16) 0.2400(2) 0.0414(14) Uani 1 1 d .
H86A H 0.6129 0.9326 0.2342 0.050 Uiso 1 1 calc R
H86B H 0.5645 0.9699 0.2342 0.050 Uiso 1 1 calc R
C87 C 0.5543(2) 0.93128(16) 0.28877(19) 0.0345(13) Uani 1 1 d .
H87A H 0.5740 0.9511 0.3101 0.041 Uiso 1 1 calc R
H87B H 0.5710 0.9048 0.2977 0.041 Uiso 1 1 calc R
C88 C 0.4839(2) 0.96136(17) 0.43736(19) 0.0377(14) Uani 1 1 d .
H88A H 0.5206 0.9444 0.4302 0.045 Uiso 1 1 calc R
H88B H 0.4979 0.9893 0.4372 0.045 Uiso 1 1 calc R
C89 C 0.4593(3) 0.94986(17) 0.48325(19) 0.0428(15) Uani 1 1 d .
H89A H 0.4881 0.9608 0.5084 0.051 Uiso 1 1 calc R
H89B H 0.4571 0.9209 0.4866 0.051 Uiso 1 1 calc R
C90 C 0.3898(3) 0.96870(17) 0.48130(19) 0.0380(13) Uani 1 1 d .
H90A H 0.3631 0.9560 0.5030 0.046 Uiso 1 1 calc R
H90B H 0.3923 0.9974 0.4874 0.046 Uiso 1 1 calc R
C91 C 1.0045(3) 0.13038(16) 0.30584(18) 0.0330(13) Uani 1 1 d .
C92 C 0.9452(3) 0.18326(15) 0.33662(18) 0.0356(13) Uani 1 1 d .
C93 C 0.9103(3) 0.14206(15) 0.34534(18) 0.0329(12) Uani 1 1 d .
C94 C 0.8352(3) 0.18393(16) 0.30364(18) 0.0333(12) Uani 1 1 d .
C95 C 0.9425(3) 0.06999(14) 0.32518(18) 0.0318(12) Uani 1 1 d .
H95A H 0.9244 0.0627 0.3534 0.038 Uiso 1 1 calc R
H95B H 0.9856 0.0572 0.3250 0.038 Uiso 1 1 calc R
C96 C 0.7926(3) 0.11703(16) 0.3214(2) 0.0395(14) Uani 1 1 d .
H96A H 0.7503 0.1309 0.3190 0.047 Uiso 1 1 calc R
H96B H 0.7965 0.1025 0.3501 0.047 Uiso 1 1 calc R
C97 C 0.9232(3) 0.04231(15) 0.24719(17) 0.0310(12) Uani 1 1 d .
C98 C 0.8279(3) 0.05017(15) 0.28630(18) 0.0308(12) Uani 1 1 d .
C99 C 0.8080(3) 0.03092(15) 0.23777(19) 0.0345(13) Uani 1 1 d .
C100 C 0.7540(3) 0.09360(16) 0.2439(2) 0.0363(13) Uani 1 1 d .
C101 C 0.8816(3) 0.01049(15) 0.17470(18) 0.0335(12) Uani 1 1 d .
H10A H 0.9258 -0.0011 0.1771 0.040 Uiso 1 1 calc R
H10B H 0.8500 -0.0114 0.1692 0.040 Uiso 1 1 calc R
C102 C 0.7299(3) 0.05770(17) 0.1708(2) 0.0408(14) Uani 1 1 d .
H10C H 0.6887 0.0727 0.1692 0.049 Uiso 1 1 calc R
H10D H 0.7189 0.0298 0.1642 0.049 Uiso 1 1 calc R
C103 C 0.9286(3) 0.05522(15) 0.11868(18) 0.0333(13) Uani 1 1 d .
C104 C 0.8133(3) 0.04771(16) 0.11070(19) 0.0361(13) Uani 1 1 d .
C105 C 0.8355(3) 0.07706(16) 0.07254(18) 0.0369(13) Uani 1 1 d .
C106 C 0.7599(3) 0.11037(16) 0.1167(2) 0.0400(14) Uani 1 1 d .
C107 C 0.9511(3) 0.10265(16) 0.05716(19) 0.0389(14) Uani 1 1 d .
H10E H 0.9948 0.0903 0.0600 0.047 Uiso 1 1 calc R
H10F H 0.9349 0.1022 0.0251 0.047 Uiso 1 1 calc R
C108 C 0.7976(3) 0.15010(16) 0.0537(2) 0.0450(16) Uani 1 1 d .
C109 C 1.0092(3) 0.15699(16) 0.10171(19) 0.0347(13) Uani 1 1 d .
C110 C 0.9177(3) 0.17703(16) 0.05221(18) 0.0361(13) Uani 1 1 d .
C111 C 0.9516(3) 0.21467(16) 0.07657(18) 0.0345(13) Uani 1 1 d .
C112 C 0.8408(3) 0.21142(16) 0.09362(19) 0.0358(13) Uani 1 1 d .
C113 C 1.0547(2) 0.22033(16) 0.13358(19) 0.0342(13) Uani 1 1 d .
H11C H 1.0966 0.2060 0.1343 0.041 Uiso 1 1 calc R
H11D H 1.0603 0.2459 0.1184 0.041 Uiso 1 1 calc R
C114 C 0.9055(3) 0.26800(15) 0.12939(18) 0.0319(12) Uani 1 1 d .
H11E H 0.9354 0.2869 0.1167 0.038 Uiso 1 1 calc R
H11F H 0.8626 0.2810 0.1296 0.038 Uiso 1 1 calc R
C115 C 1.0602(2) 0.20277(15) 0.21510(18) 0.0283(12) Uani 1 1 d .
C116 C 0.9998(2) 0.26118(14) 0.19353(19) 0.0297(12) Uani 1 1 d .
C117 C 0.9977(2) 0.25378(14) 0.24614(18) 0.0286(12) Uani 1 1 d .
C118 C 0.8896(2) 0.25380(13) 0.21006(18) 0.0266(11) Uani 1 1 d .
C119 C 1.0510(3) 0.19811(16) 0.29789(18) 0.0343(13) Uani 1 1 d .
H11G H 1.0918 0.1828 0.2973 0.041 Uiso 1 1 calc R
H11H H 1.0586 0.2186 0.3212 0.041 Uiso 1 1 calc R
C120 C 0.8984(3) 0.24619(15) 0.29305(19) 0.0335(13) Uani 1 1 d .
H12C H 0.8546 0.2582 0.2892 0.040 Uiso 1 1 calc R
H12D H 0.9251 0.2621 0.3155 0.040 Uiso 1 1 calc R
C121 C 0.9664(3) 0.20108(18) 0.38385(19) 0.0478(16) Uani 1 1 d .
H12E H 1.0122 0.1944 0.3935 0.057 Uiso 1 1 calc R
H12F H 0.9614 0.2301 0.3837 0.057 Uiso 1 1 calc R
C122 C 0.9204(5) 0.1819(2) 0.4144(2) 0.070(2) Uani 1 1 d .
H12G H 0.8779 0.1956 0.4121 0.085 Uiso 1 1 calc R
H12H H 0.9392 0.1828 0.4459 0.085 Uiso 1 1 calc R
C123 C 0.9124(4) 0.13883(17) 0.3982(2) 0.0500(16) Uani 1 1 d .
H12I H 0.8716 0.1272 0.4073 0.060 Uiso 1 1 calc R
H12J H 0.9496 0.1224 0.4103 0.060 Uiso 1 1 calc R
C124 C 0.8045(3) 0.01996(16) 0.3209(2) 0.0411(14) Uani 1 1 d .
H12K H 0.8412 0.0035 0.3336 0.049 Uiso 1 1 calc R
H12L H 0.7853 0.0338 0.3456 0.049 Uiso 1 1 calc R
C125 C 0.7537(4) -0.0052(2) 0.2943(2) 0.066(2) Uani 1 1 d .
H12M H 0.7503 -0.0314 0.3085 0.079 Uiso 1 1 calc R
H12N H 0.7106 0.0077 0.2928 0.079 Uiso 1 1 calc R
C126 C 0.7762(3) -0.00954(17) 0.2476(2) 0.0435(15) Uani 1 1 d .
H12O H 0.7388 -0.0151 0.2254 0.052 Uiso 1 1 calc R
H12P H 0.8081 -0.0312 0.2467 0.052 Uiso 1 1 calc R
C127 C 0.7799(3) 0.01205(17) 0.0839(2) 0.0472(16) Uani 1 1 d .
H12Q H 0.7889 -0.0131 0.1000 0.057 Uiso 1 1 calc R
H12R H 0.7323 0.0159 0.0789 0.057 Uiso 1 1 calc R
C128 C 0.8117(4) 0.01280(19) 0.0394(2) 0.062(2) Uani 1 1 d .
H12S H 0.7858 -0.0026 0.0161 0.074 Uiso 1 1 calc R
H12T H 0.8564 0.0020 0.0432 0.074 Uiso 1 1 calc R
C129 C 0.8124(4) 0.05754(18) 0.0268(2) 0.0552(18) Uani 1 1 d .
H12U H 0.8433 0.0629 0.0041 0.066 Uiso 1 1 calc R
H12V H 0.7686 0.0669 0.0154 0.066 Uiso 1 1 calc R
C130 C 0.9212(4) 0.18383(18) 0.0012(2) 0.0509(16) Uani 1 1 d .
H13A H 0.8818 0.1735 -0.0162 0.061 Uiso 1 1 calc R
H13B H 0.9601 0.1710 -0.0093 0.061 Uiso 1 1 calc R
C131 C 0.9254(4) 0.22999(18) -0.0029(2) 0.0539(17) Uani 1 1 d .
H13C H 0.9434 0.2379 -0.0310 0.065 Uiso 1 1 calc R
H13D H 0.8822 0.2424 -0.0015 0.065 Uiso 1 1 calc R
C132 C 0.9727(3) 0.24122(16) 0.03893(19) 0.0412(14) Uani 1 1 d .
H13E H 1.0184 0.2360 0.0334 0.049 Uiso 1 1 calc R
H13F H 0.9682 0.2694 0.0466 0.049 Uiso 1 1 calc R
C133 C 1.0336(3) 0.30186(15) 0.1893(2) 0.0401(14) Uani 1 1 d .
H13G H 1.0013 0.3234 0.1853 0.048 Uiso 1 1 calc R
H13H H 1.0610 0.3020 0.1638 0.048 Uiso 1 1 calc R
C134 C 1.0762(3) 0.30584(17) 0.2350(2) 0.0454(15) Uani 1 1 d .
H13I H 1.1159 0.2894 0.2355 0.055 Uiso 1 1 calc R
H13J H 1.0890 0.3336 0.2410 0.055 Uiso 1 1 calc R
C135 C 1.0303(3) 0.29077(16) 0.2696(2) 0.0393(14) Uani 1 1 d .
H13K H 0.9975 0.3109 0.2754 0.047 Uiso 1 1 calc R
H13L H 1.0552 0.2835 0.2982 0.047 Uiso 1 1 calc R
N1 N 0.6598(2) 0.65817(13) 0.43674(15) 0.0335(10) Uani 1 1 d .
N2 N 0.6071(2) 0.61287(13) 0.39157(15) 0.0321(10) Uani 1 1 d .
N3 N 0.5570(2) 0.69505(13) 0.44112(15) 0.0333(10) Uani 1 1 d .
N4 N 0.5027(2) 0.64859(12) 0.39742(15) 0.0309(10) Uani 1 1 d .
N5 N 0.56834(19) 0.59928(13) 0.31347(14) 0.0295(10) Uani 1 1 d .
N6 N 0.5657(2) 0.61813(12) 0.24040(14) 0.0294(10) Uani 1 1 d .
N7 N 0.4606(2) 0.63059(12) 0.32007(15) 0.0309(10) Uani 1 1 d .
N8 N 0.4600(2) 0.65214(12) 0.24826(14) 0.0284(10) Uani 1 1 d .
N9 N 0.6002(2) 0.67056(12) 0.18980(15) 0.0322(10) Uani 1 1 d .
N10 N 0.6534(2) 0.72939(12) 0.19087(15) 0.0311(10) Uani 1 1 d .
N11 N 0.4971(2) 0.70545(12) 0.20017(15) 0.0306(10) Uani 1 1 d .
N12 N 0.5501(2) 0.76418(12) 0.20053(15) 0.0304(10) Uani 1 1 d .
N13 N 0.7121(2) 0.77904(12) 0.24100(16) 0.0323(10) Uani 1 1 d .
N14 N 0.7497(2) 0.79628(13) 0.31175(16) 0.0335(11) Uani 1 1 d .
N15 N 0.60826(19) 0.81490(12) 0.24811(15) 0.0293(10) Uani 1 1 d .
N16 N 0.64362(19) 0.82905(12) 0.32027(15) 0.0315(10) Uani 1 1 d .
N17 N 0.7463(2) 0.77227(12) 0.38968(15) 0.0324(10) Uani 1 1 d .
N18 N 0.7145(2) 0.72334(12) 0.43489(16) 0.0342(11) Uani 1 1 d .
N19 N 0.6442(2) 0.80896(13) 0.39967(15) 0.0337(11) Uani 1 1 d .
N20 N 0.6123(2) 0.75961(13) 0.44409(16) 0.0358(11) Uani 1 1 d .
N21 N 0.20678(19) 0.92359(12) 0.41687(14) 0.0274(10) Uani 1 1 d .
N22 N 0.11957(19) 0.91639(12) 0.36532(14) 0.0283(10) Uani 1 1 d .
N23 N 0.20605(19) 0.99605(12) 0.40251(14) 0.0271(10) Uani 1 1 d .
N24 N 0.11872(19) 0.98866(11) 0.35144(14) 0.0256(9) Uani 1 1 d .
N25 N 0.07431(19) 0.89933(11) 0.28851(14) 0.0261(9) Uani 1 1 d .
N26 N 0.1076(2) 0.88642(12) 0.22005(14) 0.0300(10) Uani 1 1 d .
N27 N 0.08620(19) 0.97117(12) 0.27270(14) 0.0272(10) Uani 1 1 d .
N28 N 0.1110(2) 0.95795(12) 0.20173(14) 0.0306(10) Uani 1 1 d .
N29 N 0.2057(2) 0.87857(12) 0.17893(14) 0.0292(10) Uani 1 1 d .
N30 N 0.3162(2) 0.87657(12) 0.18491(15) 0.0316(10) Uani 1 1 d .
N31 N 0.2059(2) 0.94923(12) 0.15836(15) 0.0307(10) Uani 1 1 d .
N32 N 0.3158(2) 0.94863(12) 0.17022(15) 0.0311(10) Uani 1 1 d .
N33 N 0.4129(2) 0.88726(12) 0.23937(14) 0.0295(10) Uani 1 1 d .
N34 N 0.44638(19) 0.90126(12) 0.31166(14) 0.0266(9) Uani 1 1 d .
N35 N 0.4161(2) 0.95911(12) 0.22161(14) 0.0302(10) Uani 1 1 d .
N36 N 0.4534(2) 0.97312(12) 0.29326(15) 0.0293(10) Uani 1 1 d .
N37 N 0.41652(19) 0.91282(12) 0.38917(14) 0.0272(9) Uani 1 1 d .
N38 N 0.3268(2) 0.92168(12) 0.42629(14) 0.0288(10) Uani 1 1 d .
N39 N 0.41172(19) 0.98379(12) 0.36745(14) 0.0275(10) Uani 1 1 d .
N40 N 0.3267(2) 0.99415(12) 0.40918(14) 0.0304(10) Uani 1 1 d .
N41 N 0.9991(2) 0.17146(12) 0.31045(15) 0.0319(10) Uani 1 1 d .
N42 N 0.9515(2) 0.11325(12) 0.32426(15) 0.0348(11) Uani 1 1 d .
N43 N 0.8924(2) 0.20546(12) 0.31086(15) 0.0334(10) Uani 1 1 d .
N44 N 0.8450(2) 0.14660(12) 0.32245(16) 0.0355(11) Uani 1 1 d .
N45 N 0.8988(2) 0.05444(13) 0.28692(14) 0.0325(10) Uani 1 1 d .
N46 N 0.8707(2) 0.02933(12) 0.21772(14) 0.0290(10) Uani 1 1 d .
N47 N 0.7927(2) 0.08804(13) 0.28421(16) 0.0358(11) Uani 1 1 d .
N48 N 0.7618(2) 0.06041(13) 0.21660(16) 0.0352(11) Uani 1 1 d .
N49 N 0.8751(2) 0.03743(13) 0.13584(14) 0.0315(10) Uani 1 1 d .
N50 N 0.9068(2) 0.07886(13) 0.08280(15) 0.0345(11) Uani 1 1 d .
N51 N 0.7699(2) 0.07276(13) 0.13607(16) 0.0353(11) Uani 1 1 d .
N52 N 0.8005(2) 0.11464(13) 0.08277(16) 0.0385(11) Uani 1 1 d .
N53 N 0.9571(2) 0.14366(13) 0.07212(15) 0.0364(11) Uani 1 1 d .
N54 N 1.0044(2) 0.19716(13) 0.10692(15) 0.0356(11) Uani 1 1 d .
N55 N 0.8505(2) 0.17889(13) 0.06713(15) 0.0364(11) Uani 1 1 d .
N56 N 0.8984(2) 0.23290(13) 0.10003(15) 0.0343(11) Uani 1 1 d .
N57 N 1.0400(2) 0.22808(12) 0.17983(15) 0.0299(10) Uani 1 1 d .
N58 N 1.0368(2) 0.21765(12) 0.25402(15) 0.0320(10) Uani 1 1 d .
N59 N 0.93052(19) 0.25905(12) 0.17595(14) 0.0283(10) Uani 1 1 d .
N60 N 0.92724(19) 0.24844(12) 0.25074(14) 0.0281(10) Uani 1 1 d .
O1 O 0.71709(18) 0.62629(11) 0.38312(14) 0.0416(9) Uani 1 1 d .
O2 O 0.66737(16) 0.60572(10) 0.28049(12) 0.0325(8) Uani 1 1 d .
O3 O 0.71119(18) 0.67293(10) 0.21758(14) 0.0413(10) Uani 1 1 d .
O4 O 0.78866(17) 0.73792(11) 0.28088(14) 0.0403(10) Uani 1 1 d .
O5 O 0.78980(19) 0.70836(11) 0.38288(14) 0.0435(10) Uani 1 1 d .
O6 O 0.45951(19) 0.71294(11) 0.39855(14) 0.0434(10) Uani 1 1 d .
O7 O 0.40743(16) 0.69046(10) 0.29955(12) 0.0335(8) Uani 1 1 d .
O8 O 0.45499(18) 0.75942(11) 0.23810(14) 0.0404(9) Uani 1 1 d .
O9 O 0.53074(16) 0.82371(11) 0.30052(13) 0.0370(9) Uani 1 1 d .
O10 O 0.53213(17) 0.79836(12) 0.40314(14) 0.0421(10) Uani 1 1 d .
O11 O 0.18912(17) 0.86197(11) 0.38088(13) 0.0368(9) Uani 1 1 d .
O12 O 0.13283(17) 0.84098(10) 0.27845(13) 0.0359(9) Uani 1 1 d .
O13 O 0.25993(17) 0.83060(11) 0.22601(13) 0.0386(9) Uani 1 1 d .
O14 O 0.38277(16) 0.84481(10) 0.29601(12) 0.0314(8) Uani 1 1 d .
O15 O 0.34422(18) 0.85963(11) 0.39428(13) 0.0383(9) Uani 1 1 d .
O16 O 0.19248(17) 1.04026(11) 0.34175(12) 0.0355(9) Uani 1 1 d .
O17 O 0.14059(17) 1.01961(10) 0.23368(12) 0.0325(8) Uani 1 1 d .
O18 O 0.26099(18) 1.00794(11) 0.18146(14) 0.0408(10) Uani 1 1 d .
O19 O 0.39060(17) 1.02059(10) 0.25211(13) 0.0354(9) Uani 1 1 d .
O20 O 0.34324(17) 1.03833(10) 0.35033(12) 0.0348(9) Uani 1 1 d .
O21 O 1.04887(18) 0.11236(11) 0.28952(14) 0.0413(10) Uani 1 1 d .
O22 O 0.98195(17) 0.04158(11) 0.23932(12) 0.0337(8) Uani 1 1 d .
O23 O 0.98743(19) 0.04904(11) 0.13270(13) 0.0424(10) Uani 1 1 d .
O24 O 1.0528(2) 0.13524(11) 0.12012(14) 0.0453(10) Uani 1 1 d .
O25 O 1.09477(17) 0.17271(10) 0.21254(13) 0.0359(9) Uani 1 1 d .
O26 O 0.78256(18) 0.19656(11) 0.28439(14) 0.0418(10) Uani 1 1 d .
O27 O 0.71773(18) 0.12227(11) 0.23451(14) 0.0434(10) Uani 1 1 d .
O28 O 0.7209(2) 0.13525(12) 0.12847(15) 0.0495(11) Uani 1 1 d .
O29 O 0.78877(18) 0.21949(12) 0.10965(15) 0.0477(10) Uani 1 1 d .
O30 O 0.82848(16) 0.25374(10) 0.20453(12) 0.0329(8) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
K1 O33 K4 82.81(12) 2_655 .
K2 O54 K3 88.49(18) . .
K2 O54 K5 89.1(2) . .
K3 O54 K5 84.05(15) . .
O71 O88 O87 133(3) . 3_675
K6 Cl5 K4 99.25(14) . .
K6 Cl5 K1 96.78(12) . 2_655
K4 Cl5 K1 78.75(11) . 2_655
K5 Cl6 K3 91.05(13) . .
K5 Cl6 K2 93.95(12) . .
K3 Cl6 K2 83.03(11) . .
O22 K1 O24 127.87(12) 1_455 1_455
O22 K1 O33 136.45(12) 1_455 2_645
O24 K1 O33 75.47(12) 1_455 2_645
O22 K1 O25 128.00(12) 1_455 1_455
O24 K1 O25 65.56(11) 1_455 1_455
O33 K1 O25 94.09(12) 2_645 1_455
O22 K1 O21 65.77(11) 1_455 1_455
O24 K1 O21 127.95(12) 1_455 1_455
O33 K1 O21 133.74(13) 2_645 1_455
O25 K1 O21 69.76(11) 1_455 1_455
O22 K1 O17 72.57(10) 1_455 1_545
O24 K1 O17 140.05(12) 1_455 1_545
O33 K1 O17 69.30(12) 2_645 1_545
O25 K1 O17 133.90(10) 1_455 1_545
O21 K1 O17 90.79(11) 1_455 1_545
O22 K1 O23 68.56(11) 1_455 1_455
O24 K1 O23 68.79(11) 1_455 1_455
O33 K1 O23 94.93(13) 2_645 1_455
O25 K1 O23 129.27(11) 1_455 1_455
O21 K1 O23 129.30(12) 1_455 1_455
O17 K1 O23 95.70(11) 1_545 1_455
O22 K1 Cl5 109.86(11) 1_455 2_645
O24 K1 Cl5 118.76(12) 1_455 2_645
O33 K1 Cl5 76.29(12) 2_645 2_645
O25 K1 Cl5 63.68(10) 1_455 2_645
O21 K1 Cl5 57.57(11) 1_455 2_645
O17 K1 Cl5 70.56(10) 1_545 2_645
O23 K1 Cl5 165.54(11) 1_455 2_645
O22 K1 K4 157.32(9) 1_455 2_645
O24 K1 K4 72.54(9) 1_455 2_645
O33 K1 K4 50.86(9) 2_645 2_645
O25 K1 K4 45.58(7) 1_455 2_645
O21 K1 K4 94.38(8) 1_455 2_645
O17 K1 K4 98.07(8) 1_545 2_645
O23 K1 K4 133.84(9) 1_455 2_645
Cl5 K1 K4 47.68(8) 2_645 2_645
O22 K1 K6 102.95(8) 1_455 2_645
O24 K1 K6 126.65(9) 1_455 2_645
O33 K1 K6 54.71(9) 2_645 2_645
O25 K1 K6 97.60(7) 1_455 2_645
O21 K1 K6 83.83(8) 1_455 2_645
O17 K1 K6 37.35(7) 1_545 2_645
O23 K1 K6 127.59(9) 1_455 2_645
Cl5 K1 K6 37.98(7) 2_645 2_645
K4 K1 K6 62.20(3) 2_645 2_645
O9 K2 O6 128.03(12) . .
O9 K2 O54 147.2(2) . .
O6 K2 O54 67.62(19) . .
O9 K2 O8 68.64(11) . .
O6 K2 O8 124.87(12) . .
O54 K2 O8 130.51(16) . .
O9 K2 O14 66.63(10) . .
O6 K2 O14 152.11(12) . .
O54 K2 O14 88.4(2) . .
O8 K2 O14 81.32(11) . .
O9 K2 O10 68.21(11) . .
O6 K2 O10 69.02(11) . .
O54 K2 O10 99.10(16) . .
O8 K2 O10 130.40(12) . .
O14 K2 O10 102.70(11) . .
O9 K2 O7 128.38(12) . .
O6 K2 O7 65.89(11) . .
O54 K2 O7 83.4(2) . .
O8 K2 O7 66.31(11) . .
O14 K2 O7 127.49(10) . .
O10 K2 O7 129.81(11) . .
O9 K2 Cl6 110.98(12) . .
O6 K2 Cl6 117.37(12) . .
O54 K2 Cl6 74.35(15) . .
O8 K2 Cl6 57.20(11) . .
O14 K2 Cl6 65.99(10) . .
O10 K2 Cl6 166.65(12) . .
O7 K2 Cl6 61.84(10) . .
O9 K2 K3 111.15(8) . .
O6 K2 K3 114.59(9) . .
O54 K2 K3 47.07(16) . .
O8 K2 K3 98.79(8) . .
O14 K2 K3 44.56(7) . .
O10 K2 K3 118.79(9) . .
O7 K2 K3 99.45(7) . .
Cl6 K2 K3 48.31(8) . .
O9 K2 K5 150.35(9) . .
O6 K2 K5 77.16(8) . .
O54 K2 K5 49.50(17) . .
O8 K2 K5 84.25(8) . .
O14 K2 K5 98.52(7) . .
O10 K2 K5 141.44(9) . .
O7 K2 K5 40.79(7) . .
Cl6 K2 K5 40.63(8) . .
K3 K2 K5 60.01(3) . .
O13 K3 O11 129.67(11) . .
O13 K3 O12 68.95(11) . .
O11 K3 O12 70.27(11) . .
O13 K3 O14 68.22(11) . .
O11 K3 O14 121.34(11) . .
O12 K3 O14 128.81(12) . .
O13 K3 O30 85.96(11) . 2_655
O11 K3 O30 102.50(11) . 2_655
O12 K3 O30 65.24(10) . 2_655
O14 K3 O30 136.12(11) . 2_655
O13 K3 O54 130.27(18) . .
O11 K3 O54 100.04(18) . .
O12 K3 O54 143.63(15) . .
O14 K3 O54 86.68(14) . .
O30 K3 O54 83.98(16) 2_655 .
O13 K3 Cl6 58.07(11) . .
O11 K3 Cl6 169.56(12) . .
O12 K3 Cl6 110.77(11) . .
O14 K3 Cl6 66.66(10) . .
O30 K3 Cl6 69.61(10) 2_655 .
O54 K3 Cl6 72.82(18) . .
O13 K3 O15 127.69(11) . .
O11 K3 O15 65.22(10) . .
O12 K3 O15 130.18(11) . .
O14 K3 O15 64.33(10) . .
O30 K3 O15 145.09(11) 2_655 .
O54 K3 O15 67.52(18) . .
Cl6 K3 O15 117.12(11) . .
O13 K3 K2 92.58(8) . .
O11 K3 K2 130.79(8) . .
O12 K3 K2 158.94(9) . .
O14 K3 K2 45.33(7) . .
O30 K3 K2 104.75(8) 2_655 .
O54 K3 K2 44.44(13) . .
Cl6 K3 K2 48.66(7) . .
O15 K3 K2 68.95(8) . .
O13 K3 K5 91.71(8) . .
O11 K3 K5 127.46(9) . .
O12 K3 K5 106.20(8) . .
O14 K3 K5 101.80(8) . .
O30 K3 K5 42.09(7) 2_655 .
O54 K3 K5 51.00(17) . .
Cl6 K3 K5 42.10(8) . .
O15 K3 K5 118.02(8) . .
K2 K3 K5 62.85(3) . .
O4 K4 O25 71.19(11) . 2_755
O4 K4 O3 69.97(11) . .
O25 K4 O3 100.15(12) 2_755 .
O4 K4 O5 69.27(12) . .
O25 K4 O5 91.30(11) 2_755 .
O3 K4 O5 131.04(11) . .
O4 K4 O2 128.65(11) . .
O25 K4 O2 141.06(11) 2_755 .
O3 K4 O2 66.08(11) . .
O5 K4 O2 125.80(12) . .
O4 K4 O1 128.36(12) . .
O25 K4 O1 132.01(12) 2_755 .
O3 K4 O1 127.07(11) . .
O5 K4 O1 65.58(11) . .
O2 K4 O1 66.91(11) . .
O4 K4 Cl5 104.36(13) . .
O25 K4 Cl5 67.96(11) 2_755 .
O3 K4 Cl5 58.86(11) . .
O5 K4 Cl5 159.12(12) . .
O2 K4 Cl5 74.14(11) . .
O1 K4 Cl5 126.54(12) . .
O4 K4 O33 159.22(12) . .
O25 K4 O33 90.93(11) 2_755 .
O3 K4 O33 125.33(12) . .
O5 K4 O33 101.62(12) . .
O2 K4 O33 72.02(11) . .
O1 K4 O33 56.99(12) . .
Cl5 K4 O33 77.34(12) . .
O4 K4 K1 117.85(9) . 2_655
O25 K4 K1 46.84(8) 2_755 2_655
O3 K4 K1 111.73(9) . 2_655
O5 K4 K1 110.61(9) . 2_655
O2 K4 K1 102.35(8) . 2_655
O1 K4 K1 100.72(8) . 2_655
Cl5 K4 K1 53.57(8) . 2_655
O33 K4 K1 46.33(9) . 2_655
O4 K4 K6 136.35(10) . .
O25 K4 K6 101.33(8) 2_755 .
O3 K4 K6 69.32(8) . .
O5 K4 K6 153.97(9) . .
O2 K4 K6 40.07(7) . .
O1 K4 K6 89.37(8) . .
Cl5 K4 K6 38.95(8) . .
O33 K4 K6 56.01(9) . .
K1 K4 K6 65.39(3) 2_655 .
O27 K5 O26 68.53(12) 2_655 2_655
O27 K5 Cl6 115.81(13) 2_655 .
O26 K5 Cl6 70.98(12) 2_655 .
O27 K5 O30 131.18(11) 2_655 2_655
O26 K5 O30 71.31(11) 2_655 2_655
Cl6 K5 O30 74.28(11) . 2_655
O27 K5 O7 77.94(11) 2_655 .
O26 K5 O7 104.50(12) 2_655 .
Cl6 K5 O7 66.68(11) . .
O30 K5 O7 139.48(11) 2_655 .
O27 K5 O28 69.14(12) 2_655 2_655
O26 K5 O28 130.93(12) 2_655 2_655
Cl6 K5 O28 152.81(12) . 2_655
O30 K5 O28 124.26(13) 2_655 2_655
O7 K5 O28 89.74(11) . 2_655
O27 K5 O29 129.95(13) 2_655 2_655
O26 K5 O29 130.30(11) 2_655 2_655
Cl6 K5 O29 114.24(12) . 2_655
O30 K5 O29 64.05(11) 2_655 2_655
O7 K5 O29 123.38(11) . 2_655
O28 K5 O29 66.68(12) 2_655 2_655
O27 K5 O54 148.71(17) 2_655 .
O26 K5 O54 137.58(16) 2_655 .
Cl6 K5 O54 71.68(15) . .
O30 K5 O54 79.86(17) 2_655 .
O7 K5 O54 78.07(15) . .
O28 K5 O54 90.98(16) 2_655 .
O29 K5 O54 53.35(14) 2_655 .
O27 K5 K3 160.17(10) 2_655 .
O26 K5 K3 93.85(8) 2_655 .
Cl6 K5 K3 46.85(9) . .
O30 K5 K3 43.45(7) 2_655 .
O7 K5 K3 98.80(8) . .
O28 K5 K3 130.65(10) 2_655 .
O29 K5 K3 68.24(8) 2_655 .
O54 K5 K3 44.95(15) . .
O27 K5 K2 120.73(9) 2_655 .
O26 K5 K2 114.33(9) 2_655 .
Cl6 K5 K2 45.42(8) . .
O30 K5 K2 100.41(8) 2_655 .
O7 K5 K2 43.03(7) . .
O28 K5 K2 107.99(9) 2_655 .
O29 K5 K2 94.67(8) 2_655 .
O54 K5 K2 41.38(12) . .
K3 K5 K2 57.14(3) . .
Cl5 K6 O19 144.19(12) . 2_645
Cl5 K6 O17 78.08(11) . 2_645
O19 K6 O17 131.54(11) 2_645 2_645
Cl5 K6 O16 69.66(12) . 2_645
O19 K6 O16 131.12(11) 2_645 2_645
O17 K6 O16 73.67(11) 2_645 2_645
Cl5 K6 O2 77.40(12) . .
O19 K6 O2 69.67(10) 2_645 .
O17 K6 O2 121.61(11) 2_645 .
O16 K6 O2 139.82(11) 2_645 .
Cl5 K6 O18 118.77(12) . 2_645
O19 K6 O18 70.78(11) 2_645 2_645
O17 K6 O18 65.46(11) 2_645 2_645
O16 K6 O18 134.00(11) 2_645 2_645
O2 K6 O18 82.05(11) . 2_645
Cl5 K6 O20 106.53(12) . 2_645
O19 K6 O20 69.59(11) 2_645 2_645
O17 K6 O20 133.52(11) 2_645 2_645
O16 K6 O20 65.68(10) 2_645 2_645
O2 K6 O20 104.13(11) . 2_645
O18 K6 O20 134.41(11) 2_645 2_645
Cl5 K6 K4 41.80(10) . .
O19 K6 K4 109.88(8) 2_645 .
O17 K6 K4 89.35(8) 2_645 .
O16 K6 K4 111.46(8) 2_645 .
O2 K6 K4 40.79(7) . .
O18 K6 K4 88.83(8) 2_645 .
O20 K6 K4 125.47(8) 2_645 .
Cl5 K6 K1 45.24(9) . 2_655
O19 K6 K1 145.17(9) 2_645 2_655
O17 K6 K1 38.28(7) 2_645 2_655
O16 K6 K1 82.45(7) 2_645 2_655
O2 K6 K1 90.54(7) . 2_655
O18 K6 K1 78.49(8) 2_645 2_655
O20 K6 K1 144.90(9) 2_645 2_655
K4 K6 K1 52.41(3) . 2_655
O1 C1 N1 125.9(5) . .
O1 C1 N2 124.9(5) . .
N1 C1 N2 109.2(5) . .
N3 C2 N1 113.1(4) . .
N3 C2 C31 115.6(5) . .
N1 C2 C31 114.1(4) . .
N3 C2 C3 103.5(4) . .
N1 C2 C3 102.5(4) . .
C31 C2 C3 106.3(4) . .
N4 C3 N2 114.0(4) . .
N4 C3 C33 115.4(4) . .
N2 C3 C33 113.8(4) . .
N4 C3 C2 103.1(4) . .
N2 C3 C2 103.4(4) . .
C33 C3 C2 105.2(4) . .
O6 C4 N3 125.8(5) . .
O6 C4 N4 125.3(5) . .
N3 C4 N4 108.8(4) . .
N2 C5 N5 113.4(4) . .
N7 C6 N4 115.0(4) . .
O2 C7 N6 126.0(5) . .
O2 C7 N5 125.6(5) . .
N6 C7 N5 108.4(4) . .
N5 C8 N7 113.3(4) . .
N5 C8 C34 116.5(4) . .
N7 C8 C34 112.7(4) . .
N5 C8 C9 104.2(4) . .
N7 C8 C9 102.9(4) . .
C34 C8 C9 105.6(4) . .
N6 C9 N8 114.0(4) . .
N6 C9 C36 115.4(4) . .
N8 C9 C36 113.1(4) . .
N6 C9 C8 102.9(4) . .
N8 C9 C8 103.6(4) . .
C36 C9 C8 106.1(4) . .
O7 C10 N8 125.2(5) . .
O7 C10 N7 125.4(5) . .
N8 C10 N7 109.3(4) . .
N6 C11 N9 114.5(4) . .
N8 C12 N11 114.1(4) . .
O3 C13 N9 127.0(5) . .
O3 C13 N10 124.8(5) . .
N9 C13 N10 108.2(4) . .
N11 C14 N9 114.3(4) . .
N11 C14 C37 116.2(4) . .
N9 C14 C37 112.8(4) . .
N11 C14 C15 103.5(4) . .
N9 C14 C15 102.7(4) . .
C37 C14 C15 105.4(4) . .
N12 C15 N10 113.1(4) . .
N12 C15 C39 116.6(4) . .
N10 C15 C39 114.0(5) . .
N12 C15 C14 102.0(4) . .
N10 C15 C14 102.8(4) . .
C39 C15 C14 106.2(4) . .
O8 C16 N11 126.9(5) . .
O8 C16 N12 124.7(5) . .
N11 C16 N12 108.4(5) . .
N10 C17 N13 114.8(4) . .
N15 C18 N12 114.0(4) . .
O4 C19 N13 125.9(5) . .
O4 C19 N14 125.4(5) . .
N13 C19 N14 108.6(4) . .
N15 C20 N13 113.9(4) . .
N15 C20 C40 115.4(4) . .
N13 C20 C40 114.0(4) . .
N15 C20 C21 103.1(4) . .
N13 C20 C21 101.9(4) . .
C40 C20 C21 106.5(4) . .
N14 C21 N16 114.4(4) . .
N14 C21 C42 113.2(4) . .
N16 C21 C42 115.8(4) . .
N14 C21 C20 103.8(4) . .
N16 C21 C20 102.8(4) . .
C42 C21 C20 105.0(4) . .
O9 C22 N15 125.5(5) . .
O9 C22 N16 124.9(5) . .
N15 C22 N16 109.6(4) . .
N14 C23 N17 114.2(4) . .
N19 C24 N16 114.7(4) . .
O5 C25 N17 126.3(5) . .
O5 C25 N18 125.3(5) . .
N17 C25 N18 108.4(5) . .
N17 C26 N19 113.7(4) . .
N17 C26 C43 116.2(4) . .
N19 C26 C43 112.9(4) . .
N17 C26 C27 103.9(4) . .
N19 C26 C27 102.9(4) . .
C43 C26 C27 105.5(4) . .
N20 C27 N18 113.8(4) . .
N20 C27 C45 113.5(5) . .
N18 C27 C45 115.3(4) . .
N20 C27 C26 103.3(4) . .
N18 C27 C26 102.7(4) . .
C45 C27 C26 106.4(4) . .
O10 C28 N19 125.3(5) . .
O10 C28 N20 125.2(5) . .
N19 C28 N20 109.4(4) . .
N1 C29 N18 113.7(4) . .
N3 C30 N20 113.5(5) . .
C32 C31 C2 104.5(5) . .
C31 C32 C33 105.4(6) . .
C32 C33 C3 104.1(5) . .
C35 C34 C8 103.5(4) . .
C34 C35 C36 104.8(4) . .
C35 C36 C9 102.9(5) . .
C14 C37 C38 103.2(4) . .
C39 C38 C37 103.3(5) . .
C15 C39 C38 103.5(4) . .
C41 C40 C20 103.9(5) . .
C40 C41 C42 104.6(5) . .
C41 C42 C21 104.3(5) . .
C44 C43 C26 102.9(5) . .
C45 C44 C43 104.7(5) . .
C44 C45 C27 102.4(5) . .
O11 C46 N22 125.7(5) . .
O11 C46 N21 125.9(4) . .
N22 C46 N21 108.4(4) . .
N21 C47 N23 113.7(4) . .
N21 C47 C76 116.1(4) . .
N23 C47 C76 112.8(4) . .
N21 C47 C48 102.7(4) . .
N23 C47 C48 103.1(4) . .
C76 C47 C48 106.6(4) . .
N22 C48 N24 113.5(4) . .
N22 C48 C78 116.2(4) . .
N24 C48 C78 111.7(4) . .
N22 C48 C47 104.7(4) . .
N24 C48 C47 103.7(4) . .
C78 C48 C47 105.6(4) . .
O16 C49 N24 125.9(4) . .
O16 C49 N23 125.7(4) . .
N24 C49 N23 108.3(4) . .
N22 C50 N25 114.4(4) . .
N24 C51 N27 114.5(4) . .
O12 C52 N25 126.0(5) . .
O12 C52 N26 124.9(5) . .
N25 C52 N26 109.0(4) . .
N25 C53 N27 114.1(4) . .
N25 C53 C79 113.5(4) . .
N27 C53 C79 115.5(4) . .
N25 C53 C54 103.2(4) . .
N27 C53 C54 102.9(4) . .
C79 C53 C54 105.8(4) . .
N26 C54 N28 114.5(4) . .
N26 C54 C81 113.5(4) . .
N28 C54 C81 114.8(4) . .
N26 C54 C53 102.9(4) . .
N28 C54 C53 103.5(4) . .
C81 C54 C53 105.9(4) . .
O17 C55 N27 126.0(5) . .
O17 C55 N28 124.6(5) . .
N27 C55 N28 109.4(4) . .
N29 C56 N26 114.3(4) . .
N28 C57 N31 114.2(4) . .
O13 C58 N30 126.7(5) . .
O13 C58 N29 124.9(5) . .
N30 C58 N29 108.3(5) . .
N29 C59 N31 114.0(4) . .
N29 C59 C82 114.5(4) . .
N31 C59 C82 114.3(4) . .
N29 C59 C60 103.5(4) . .
N31 C59 C60 102.7(4) . .
C82 C59 C60 106.0(4) . .
N32 C60 N30 113.7(4) . .
N32 C60 C84 116.1(5) . .
N30 C60 C84 113.8(4) . .
N32 C60 C59 103.1(4) . .
N30 C60 C59 102.5(4) . .
C84 C60 C59 105.5(4) . .
O18 C61 N31 126.5(5) . .
O18 C61 N32 124.8(5) . .
N31 C61 N32 108.8(5) . .
N33 C62 N30 113.9(4) . .
N32 C63 N35 115.0(4) . .
O14 C64 N34 125.4(5) . .
O14 C64 N33 125.3(4) . .
N34 C64 N33 109.3(4) . .
N35 C65 N33 114.1(4) . .
N35 C65 C85 113.2(4) . .
N33 C65 C85 115.9(4) . .
N35 C65 C66 102.8(4) . .
N33 C65 C66 102.7(4) . .
C85 C65 C66 106.3(4) . .
N34 C66 N36 114.5(4) . .
N34 C66 C87 116.8(4) . .
N36 C66 C87 112.3(4) . .
N34 C66 C65 102.9(4) . .
N36 C66 C65 102.9(4) . .
C87 C66 C65 105.4(4) . .
O19 C67 N35 126.1(5) . .
O19 C67 N36 125.0(5) . .
N35 C67 N36 108.8(4) . .
N34 C68 N37 114.0(4) . .
N36 C69 N39 115.4(4) . .
O15 C70 N37 126.2(5) . .
O15 C70 N38 124.3(5) . .
N37 C70 N38 109.5(4) . .
N37 C71 N39 114.8(4) . .
N37 C71 C88 112.5(4) . .
N39 C71 C88 115.7(4) . .
N37 C71 C72 103.3(4) . .
N39 C71 C72 103.3(4) . .
C88 C71 C72 105.6(4) . .
N40 C72 N38 114.3(4) . .
N40 C72 C90 115.1(4) . .
N38 C72 C90 113.9(4) . .
N40 C72 C71 102.9(4) . .
N38 C72 C71 102.6(4) . .
C90 C72 C71 106.3(4) . .
O20 C73 N39 125.8(5) . .
O20 C73 N40 125.0(5) . .
N39 C73 N40 109.1(4) . .
N21 C74 N38 113.4(4) . .
N23 C75 N40 113.6(4) . .
C77 C76 C47 102.4(4) . .
C76 C77 C78 103.6(4) . .
C77 C78 C48 102.2(4) . .
C80 C79 C53 103.7(4) . .
C79 C80 C81 103.9(4) . .
C80 C81 C54 104.2(4) . .
C83 C82 C59 104.4(5) . .
C82 C83 C84 112.3(7) . .
C83 C84 C60 104.2(5) . .
C65 C85 C86 102.8(4) . .
C87 C86 C85 104.4(4) . .
C86 C87 C66 103.3(4) . .
C89 C88 C71 102.9(4) . .
C88 C89 C90 103.6(4) . .
C72 C90 C89 102.9(4) . .
O21 C91 N42 125.8(5) . .
O21 C91 N41 126.6(5) . .
N42 C91 N41 107.5(5) . .
N41 C92 N43 114.5(4) . .
N41 C92 C121 115.1(5) . .
N43 C92 C121 114.1(5) . .
N41 C92 C93 102.8(4) . .
N43 C92 C93 102.0(4) . .
C121 C92 C93 106.3(4) . .
N44 C93 N42 114.2(4) . .
N44 C93 C123 114.7(5) . .
N42 C93 C123 114.7(4) . .
N44 C93 C92 103.9(4) . .
N42 C93 C92 102.8(4) . .
C123 C93 C92 104.6(4) . .
O26 C94 N43 125.4(5) . .
O26 C94 N44 125.6(5) . .
N43 C94 N44 108.9(5) . .
N42 C95 N45 113.8(4) . .
N44 C96 N47 114.5(5) . .
O22 C97 N45 126.4(5) . .
O22 C97 N46 125.2(5) . .
N45 C97 N46 108.3(5) . .
N45 C98 N47 113.7(4) . .
N45 C98 C124 115.0(4) . .
N47 C98 C124 114.7(4) . .
N45 C98 C99 102.9(4) . .
N47 C98 C99 103.2(4) . .
C124 C98 C99 105.4(4) . .
N46 C99 N48 113.8(4) . .
N46 C99 C126 116.4(5) . .
N48 C99 C126 114.1(4) . .
N46 C99 C98 102.8(4) . .
N48 C99 C98 102.4(4) . .
C126 C99 C98 105.2(4) . .
O27 C100 N47 125.7(5) . .
O27 C100 N48 126.3(5) . .
N47 C100 N48 108.0(4) . .
N49 C101 N46 114.4(4) . .
N48 C102 N51 114.0(4) . .
O23 C103 N50 126.0(5) . .
O23 C103 N49 124.9(5) . .
N50 C103 N49 109.0(5) . .
N49 C104 N51 114.1(4) . .
N49 C104 C127 113.6(4) . .
N51 C104 C127 116.2(5) . .
N49 C104 C105 102.8(4) . .
N51 C104 C105 103.5(4) . .
C127 C104 C105 104.5(4) . .
N50 C105 N52 114.1(4) . .
N50 C105 C129 114.9(5) . .
N52 C105 C129 115.1(5) . .
N50 C105 C104 102.6(4) . .
N52 C105 C104 101.8(4) . .
C129 C105 C104 106.2(4) . .
O28 C106 N52 126.2(5) . .
O28 C106 N51 125.0(6) . .
N52 C106 N51 108.8(5) . .
N53 C107 N50 113.3(5) . .
N52 C108 N55 112.3(4) . .
O24 C109 N54 126.1(5) . .
O24 C109 N53 124.6(5) . .
N54 C109 N53 109.3(4) . .
N53 C110 N55 113.6(4) . .
N53 C110 C130 115.9(5) . .
N55 C110 C130 114.5(5) . .
N53 C110 C111 102.9(4) . .
N55 C110 C111 102.0(4) . .
C130 C110 C111 105.9(4) . .
N54 C111 N56 114.1(4) . .
N54 C111 C132 116.5(5) . .
N56 C111 C132 111.9(4) . .
N54 C111 C110 103.2(4) . .
N56 C111 C110 103.7(4) . .
C132 C111 C110 105.8(4) . .
O29 C112 N55 124.8(5) . .
O29 C112 N56 125.9(5) . .
N55 C112 N56 109.2(5) . .
N57 C113 N54 114.2(4) . .
N59 C114 N56 113.9(4) . .
O25 C115 N57 125.9(5) . .
O25 C115 N58 126.0(5) . .
N57 C115 N58 108.1(4) . .
N57 C116 N59 114.4(4) . .
N57 C116 C133 112.4(4) . .
N59 C116 C133 116.1(4) . .
N57 C116 C117 102.8(4) . .
N59 C116 C117 103.5(4) . .
C133 C116 C117 105.8(4) . .
N58 C117 N60 114.3(4) . .
N58 C117 C135 112.8(4) . .
N60 C117 C135 116.2(4) . .
N58 C117 C116 103.0(4) . .
N60 C117 C116 103.0(4) . .
C135 C117 C116 105.6(4) . .
O30 C118 N59 124.7(5) . .
O30 C118 N60 125.9(5) . .
N59 C118 N60 109.3(4) . .
N41 C119 N58 114.3(4) . .
N60 C120 N43 114.6(4) . .
C122 C121 C92 104.0(5) . .
C121 C122 C123 105.6(6) . .
C122 C123 C93 104.1(5) . .
C125 C124 C98 104.9(5) . .
C126 C125 C124 106.6(5) . .
C125 C126 C99 104.9(5) . .
C128 C127 C104 103.2(5) . .
C127 C128 C129 103.9(6) . .
C105 C129 C128 102.0(5) . .
C110 C130 C131 103.4(5) . .
C132 C131 C130 102.4(5) . .
C111 C132 C131 104.4(5) . .
C116 C133 C134 103.0(4) . .
C135 C134 C133 103.2(4) . .
C134 C135 C117 103.2(5) . .
C1 N1 C29 122.4(4) . .
C1 N1 C2 113.2(4) . .
C29 N1 C2 124.4(4) . .
C1 N2 C5 123.3(5) . .
C1 N2 C3 111.7(4) . .
C5 N2 C3 125.1(4) . .
C4 N3 C30 121.5(4) . .
C4 N3 C2 111.8(4) . .
C30 N3 C2 125.6(4) . .
C4 N4 C6 122.1(4) . .
C4 N4 C3 112.4(4) . .
C6 N4 C3 124.9(4) . .
C7 N5 C8 111.7(4) . .
C7 N5 C5 121.2(4) . .
C8 N5 C5 125.5(4) . .
C7 N6 C11 121.8(4) . .
C7 N6 C9 112.3(4) . .
C11 N6 C9 125.6(4) . .
C10 N7 C6 123.1(4) . .
C10 N7 C8 112.0(4) . .
C6 N7 C8 124.9(4) . .
C10 N8 C12 123.0(4) . .
C10 N8 C9 112.2(4) . .
C12 N8 C9 124.7(4) . .
C13 N9 C14 113.5(4) . .
C13 N9 C11 121.1(4) . .
C14 N9 C11 125.4(4) . .
C13 N10 C17 121.8(4) . .
C13 N10 C15 112.8(4) . .
C17 N10 C15 125.3(4) . .
C16 N11 C14 113.0(4) . .
C16 N11 C12 121.0(4) . .
C14 N11 C12 125.6(4) . .
C16 N12 C18 121.9(4) . .
C16 N12 C15 112.9(4) . .
C18 N12 C15 124.7(4) . .
C19 N13 C20 113.2(4) . .
C19 N13 C17 122.5(4) . .
C20 N13 C17 123.8(4) . .
C19 N14 C23 121.7(4) . .
C19 N14 C21 112.3(4) . .
C23 N14 C21 125.8(4) . .
C22 N15 C18 122.4(4) . .
C22 N15 C20 112.3(4) . .
C18 N15 C20 125.3(4) . .
C22 N16 C24 122.6(4) . .
C22 N16 C21 112.2(4) . .
C24 N16 C21 124.6(4) . .
C25 N17 C26 112.0(5) . .
C25 N17 C23 121.7(5) . .
C26 N17 C23 125.2(4) . .
C25 N18 C27 112.6(4) . .
C25 N18 C29 121.7(5) . .
C27 N18 C29 124.9(5) . .
C28 N19 C24 123.5(4) . .
C28 N19 C26 112.2(4) . .
C24 N19 C26 124.3(4) . .
C28 N20 C30 122.3(4) . .
C28 N20 C27 112.1(4) . .
C30 N20 C27 125.6(4) . .
C46 N21 C74 122.5(4) . .
C46 N21 C47 112.3(4) . .
C74 N21 C47 124.8(4) . .
C46 N22 C48 111.5(4) . .
C46 N22 C50 121.6(4) . .
C48 N22 C50 124.9(4) . .
C49 N23 C75 122.8(4) . .
C49 N23 C47 112.7(4) . .
C75 N23 C47 124.6(4) . .
C49 N24 C51 122.5(4) . .
C49 N24 C48 112.2(4) . .
C51 N24 C48 125.3(4) . .
C52 N25 C50 122.4(4) . .
C52 N25 C53 112.3(4) . .
C50 N25 C53 125.0(4) . .
C52 N26 C54 112.3(4) . .
C52 N26 C56 122.6(4) . .
C54 N26 C56 125.1(4) . .
C55 N27 C51 121.2(4) . .
C55 N27 C53 111.6(4) . .
C51 N27 C53 124.1(4) . .
C55 N28 C57 122.8(4) . .
C55 N28 C54 111.6(4) . .
C57 N28 C54 125.5(4) . .
C58 N29 C56 121.2(4) . .
C58 N29 C59 112.2(4) . .
C56 N29 C59 125.9(4) . .
C58 N30 C60 113.1(4) . .
C58 N30 C62 122.2(4) . .
C60 N30 C62 124.7(4) . .
C61 N31 C57 122.7(4) . .
C61 N31 C59 112.7(4) . .
C57 N31 C59 124.6(4) . .
C61 N32 C60 112.4(4) . .
C61 N32 C63 121.7(4) . .
C60 N32 C63 124.4(4) . .
C64 N33 C62 122.1(4) . .
C64 N33 C65 112.3(4) . .
C62 N33 C65 125.1(4) . .
C64 N34 C68 122.1(4) . .
C64 N34 C66 112.6(4) . .
C68 N34 C66 123.9(4) . .
C67 N35 C63 122.2(4) . .
C67 N35 C65 113.0(4) . .
C63 N35 C65 124.8(4) . .
C67 N36 C69 123.1(4) . .
C67 N36 C66 112.4(4) . .
C69 N36 C66 124.2(4) . .
C70 N37 C71 112.9(4) . .
C70 N37 C68 123.1(4) . .
C71 N37 C68 123.8(4) . .
C70 N38 C74 124.3(4) . .
C70 N38 C72 111.6(4) . .
C74 N38 C72 124.0(4) . .
C73 N39 C69 121.2(4) . .
C73 N39 C71 112.3(4) . .
C69 N39 C71 124.4(4) . .
C73 N40 C75 123.4(4) . .
C73 N40 C72 111.9(4) . .
C75 N40 C72 124.6(4) . .
C91 N41 C92 113.1(4) . .
C91 N41 C119 120.9(5) . .
C92 N41 C119 124.8(4) . .
C91 N42 C93 113.4(4) . .
C91 N42 C95 121.6(5) . .
C93 N42 C95 124.8(5) . .
C94 N43 C92 112.9(4) . .
C94 N43 C120 121.9(4) . .
C92 N43 C120 125.2(4) . .
C94 N44 C93 112.3(4) . .
C94 N44 C96 122.0(5) . .
C93 N44 C96 125.5(4) . .
C97 N45 C98 113.3(4) . .
C97 N45 C95 121.5(4) . .
C98 N45 C95 125.3(4) . .
C97 N46 C101 121.2(4) . .
C97 N46 C99 112.7(4) . .
C101 N46 C99 125.4(4) . .
C100 N47 C98 113.2(4) . .
C100 N47 C96 121.4(4) . .
C98 N47 C96 125.2(4) . .
C100 N48 C102 121.8(5) . .
C100 N48 C99 113.1(4) . .
C102 N48 C99 125.0(4) . .
C103 N49 C104 112.8(4) . .
C103 N49 C101 122.7(4) . .
C104 N49 C101 124.5(4) . .
C103 N50 C105 112.7(4) . .
C103 N50 C107 123.0(5) . .
C105 N50 C107 124.3(4) . .
C106 N51 C102 122.2(5) . .
C106 N51 C104 112.1(5) . .
C102 N51 C104 124.3(4) . .
C106 N52 C108 121.5(5) . .
C106 N52 C105 113.2(4) . .
C108 N52 C105 124.0(5) . .
C109 N53 C107 122.5(5) . .
C109 N53 C110 111.6(4) . .
C107 N53 C110 124.9(4) . .
C109 N54 C111 112.6(4) . .
C109 N54 C113 122.2(4) . .
C111 N54 C113 124.2(4) . .
C112 N55 C110 113.1(4) . .
C112 N55 C108 122.4(5) . .
C110 N55 C108 124.5(5) . .
C112 N56 C114 122.7(5) . .
C112 N56 C111 112.0(5) . .
C114 N56 C111 125.2(4) . .
C115 N57 C113 122.2(4) . .
C115 N57 C116 113.1(4) . .
C113 N57 C116 124.6(4) . .
C115 N58 C117 113.0(4) . .
C115 N58 C119 121.8(4) . .
C117 N58 C119 125.2(5) . .
C118 N59 C114 122.5(4) . .
C118 N59 C116 111.9(4) . .
C114 N59 C116 124.8(4) . .
C118 N60 C120 122.1(4) . .
C118 N60 C117 112.0(4) . .
C120 N60 C117 124.8(4) . .
C1 O1 K4 135.8(3) . .
C7 O2 K6 122.9(3) . .
C7 O2 K4 135.9(3) . .
K6 O2 K4 99.13(11) . .
C13 O3 K4 137.4(4) . .
C19 O4 K4 136.1(3) . .
C25 O5 K4 134.4(3) . .
C4 O6 K2 137.5(4) . .
C10 O7 K5 128.2(3) . .
C10 O7 K2 135.3(3) . .
K5 O7 K2 96.18(11) . .
C16 O8 K2 137.1(3) . .
C22 O9 K2 136.7(3) . .
C28 O10 K2 132.4(3) . .
C46 O11 K3 136.5(4) . .
C52 O12 K3 133.7(3) . .
C58 O13 K3 137.0(3) . .
C64 O14 K3 141.0(3) . .
C64 O14 K2 128.0(3) . .
K3 O14 K2 90.11(10) . .
C70 O15 K3 133.4(3) . .
C49 O16 K6 132.1(3) . 2_655
C55 O17 K6 130.6(3) . 2_655
C55 O17 K1 124.6(3) . 1_565
K6 O17 K1 104.37(11) 2_655 1_565
C61 O18 K6 131.8(3) . 2_655
C67 O19 K6 132.4(3) . 2_655
C73 O20 K6 130.9(3) . 2_655
C91 O21 K1 134.2(3) . 1_655
C97 O22 K1 139.2(3) . 1_655
C103 O23 K1 131.0(3) . 1_655
C109 O24 K1 137.2(4) . 1_655
C115 O25 K4 134.7(3) . 2_745
C115 O25 K1 136.3(3) . 1_655
K4 O25 K1 87.58(10) 2_745 1_655
C94 O26 K5 133.5(4) . 2_645
C100 O27 K5 136.7(3) . 2_645
C106 O28 K5 133.9(4) . 2_645
C112 O29 K5 134.4(4) . 2_645
C118 O30 K5 136.7(3) . 2_645
C118 O30 K3 128.1(3) . 2_645
K5 O30 K3 94.46(10) 2_645 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O33 K1 2.814(5) 2_655
O33 K4 3.017(4) .
O54 K2 2.798(7) .
O54 K3 2.926(8) .
O54 K5 3.218(8) .
O60 O84 1.55(2) .
O64 O85 1.31(6) .
O65 O86 1.76(2) .
O71 O88 1.52(8) .
O87 O88 1.70(5) 3_675
O88 O87 1.70(5) 3_675
Cl5 K6 2.744(4) .
Cl5 K4 2.909(5) .
Cl5 K1 3.166(4) 2_655
Cl6 K5 2.762(4) .
Cl6 K3 3.005(4) .
Cl6 K2 3.021(4) .
K1 O22 2.761(4) 1_455
K1 O24 2.800(4) 1_455
K1 O33 2.814(5) 2_645
K1 O25 2.817(4) 1_455
K1 O21 2.820(4) 1_455
K1 O17 2.832(3) 1_545
K1 O23 2.847(4) 1_455
K1 Cl5 3.166(4) 2_645
K1 K4 3.8593(17) 2_645
K1 K6 4.4277(16) 2_645
K2 O9 2.738(4) .
K2 O6 2.790(4) .
K2 O8 2.806(4) .
K2 O14 2.841(4) .
K2 O10 2.846(4) .
K2 O7 2.904(4) .
K2 K3 3.9945(17) .
K2 K5 4.2317(17) .
K3 O13 2.755(4) .
K3 O11 2.779(4) .
K3 O12 2.783(4) .
K3 O14 2.803(4) .
K3 O30 2.841(3) 2_655
K3 O15 3.014(4) .
K3 K5 4.1189(18) .
K4 O4 2.731(4) .
K4 O25 2.759(4) 2_755
K4 O3 2.801(4) .
K4 O5 2.821(4) .
K4 O2 2.851(3) .
K4 O1 2.899(4) .
K4 K1 3.8593(17) 2_655
K4 K6 4.3081(17) .
K5 O27 2.747(4) 2_655
K5 O26 2.761(4) 2_655
K5 O30 2.769(3) 2_655
K5 O7 2.781(4) .
K5 O28 2.814(4) 2_655
K5 O29 2.981(5) 2_655
K6 O19 2.752(4) 2_645
K6 O17 2.773(3) 2_645
K6 O16 2.780(4) 2_645
K6 O2 2.809(4) .
K6 O18 2.813(4) 2_645
K6 O20 2.822(4) 2_645
K6 K1 4.4277(16) 2_655
C1 O1 1.230(6) .
C1 N1 1.350(7) .
C1 N2 1.368(7) .
C2 N3 1.456(6) .
C2 N1 1.455(7) .
C2 C31 1.524(8) .
C2 C3 1.563(7) .
C3 N4 1.450(6) .
C3 N2 1.462(7) .
C3 C33 1.533(8) .
C4 O6 1.227(6) .
C4 N3 1.373(7) .
C4 N4 1.373(7) .
C5 N2 1.430(7) .
C5 N5 1.446(6) .
C6 N7 1.434(7) .
C6 N4 1.449(6) .
C7 O2 1.220(6) .
C7 N6 1.376(6) .
C7 N5 1.380(7) .
C8 N5 1.443(6) .
C8 N7 1.476(6) .
C8 C34 1.533(7) .
C8 C9 1.556(7) .
C9 N6 1.453(6) .
C9 N8 1.466(6) .
C9 C36 1.530(7) .
C10 O7 1.234(6) .
C10 N8 1.363(7) .
C10 N7 1.371(6) .
C11 N6 1.437(7) .
C11 N9 1.457(6) .
C12 N8 1.440(6) .
C12 N11 1.452(6) .
C13 O3 1.223(6) .
C13 N9 1.370(7) .
C13 N10 1.383(6) .
C14 N11 1.441(7) .
C14 N9 1.451(6) .
C14 C37 1.533(7) .
C14 C15 1.588(7) .
C15 N12 1.453(7) .
C15 N10 1.456(6) .
C15 C39 1.516(8) .
C16 O8 1.224(6) .
C16 N11 1.363(7) .
C16 N12 1.381(7) .
C17 N10 1.443(6) .
C17 N13 1.462(7) .
C18 N15 1.444(6) .
C18 N12 1.450(6) .
C19 O4 1.223(6) .
C19 N13 1.364(7) .
C19 N14 1.376(7) .
C20 N15 1.449(6) .
C20 N13 1.463(6) .
C20 C40 1.534(8) .
C20 C21 1.576(7) .
C21 N14 1.449(6) .
C21 N16 1.452(7) .
C21 C42 1.532(7) .
C22 O9 1.242(6) .
C22 N15 1.362(7) .
C22 N16 1.366(6) .
C23 N14 1.445(7) .
C23 N17 1.456(7) .
C24 N19 1.434(7) .
C24 N16 1.450(7) .
C25 O5 1.220(6) .
C25 N17 1.372(7) .
C25 N18 1.378(7) .
C26 N17 1.448(7) .
C26 N19 1.464(6) .
C26 C43 1.545(7) .
C26 C27 1.566(8) .
C27 N20 1.449(6) .
C27 N18 1.450(7) .
C27 C45 1.539(8) .
C28 O10 1.239(6) .
C28 N19 1.355(7) .
C28 N20 1.375(7) .
C29 N1 1.454(6) .
C29 N18 1.453(7) .
C30 N3 1.443(7) .
C30 N20 1.448(7) .
C31 C32 1.484(10) .
C32 C33 1.523(10) .
C34 C35 1.493(8) .
C35 C36 1.528(8) .
C37 C38 1.544(8) .
C38 C39 1.537(8) .
C40 C41 1.523(8) .
C41 C42 1.522(9) .
C43 C44 1.524(10) .
C44 C45 1.525(9) .
C46 O11 1.223(6) .
C46 N22 1.374(6) .
C46 N21 1.379(6) .
C47 N21 1.451(6) .
C47 N23 1.468(6) .
C47 C76 1.522(7) .
C47 C48 1.547(6) .
C48 N22 1.441(6) .
C48 N24 1.471(6) .
C48 C78 1.537(7) .
C49 O16 1.219(6) .
C49 N24 1.371(6) .
C49 N23 1.376(6) .
C50 N22 1.444(6) .
C50 N25 1.444(6) .
C51 N24 1.433(6) .
C51 N27 1.447(6) .
C52 O12 1.230(6) .
C52 N25 1.356(7) .
C52 N26 1.374(7) .
C53 N25 1.454(6) .
C53 N27 1.463(6) .
C53 C79 1.526(7) .
C53 C54 1.566(8) .
C54 N26 1.447(6) .
C54 N28 1.453(6) .
C54 C81 1.532(6) .
C55 O17 1.232(6) .
C55 N27 1.362(7) .
C55 N28 1.376(6) .
C56 N29 1.440(6) .
C56 N26 1.451(7) .
C57 N28 1.434(7) .
C57 N31 1.445(6) .
C58 O13 1.227(6) .
C58 N30 1.357(7) .
C58 N29 1.389(6) .
C59 N29 1.443(7) .
C59 N31 1.448(6) .
C59 C82 1.530(7) .
C59 C60 1.570(7) .
C60 N32 1.445(6) .
C60 N30 1.460(6) .
C60 C84 1.521(8) .
C61 O18 1.230(6) .
C61 N31 1.364(7) .
C61 N32 1.365(7) .
C62 N33 1.446(6) .
C62 N30 1.465(6) .
C63 N32 1.446(6) .
C63 N35 1.451(6) .
C64 O14 1.228(6) .
C64 N34 1.357(6) .
C64 N33 1.368(7) .
C65 N35 1.452(6) .
C65 N33 1.462(6) .
C65 C85 1.533(7) .
C65 C66 1.576(7) .
C66 N34 1.460(6) .
C66 N36 1.460(6) .
C66 C87 1.529(7) .
C67 O19 1.223(6) .
C67 N35 1.365(6) .
C67 N36 1.368(6) .
C68 N34 1.454(6) .
C68 N37 1.458(6) .
C69 N36 1.436(6) .
C69 N39 1.445(7) .
C70 O15 1.238(6) .
C70 N37 1.349(6) .
C70 N38 1.371(6) .
C71 N37 1.447(6) .
C71 N39 1.453(6) .
C71 C88 1.529(7) .
C71 C72 1.567(7) .
C72 N40 1.459(6) .
C72 N38 1.469(6) .
C72 C90 1.529(7) .
C73 O20 1.235(6) .
C73 N39 1.358(6) .
C73 N40 1.377(7) .
C74 N21 1.448(6) .
C74 N38 1.446(6) .
C75 N23 1.451(6) .
C75 N40 1.456(6) .
C76 C77 1.518(7) .
C77 C78 1.530(7) .
C79 C80 1.521(7) .
C80 C81 1.530(8) .
C82 C83 1.435(11) .
C83 C84 1.454(10) .
C85 C86 1.528(8) .
C86 C87 1.527(8) .
C88 C89 1.530(8) .
C89 C90 1.535(8) .
C91 O21 1.213(6) .
C91 N42 1.369(7) .
C91 N41 1.377(7) .
C92 N41 1.444(7) .
C92 N43 1.454(7) .
C92 C121 1.536(8) .
C92 C93 1.572(7) .
C93 N44 1.435(7) .
C93 N42 1.445(7) .
C93 C123 1.555(8) .
C94 O26 1.234(6) .
C94 N43 1.360(7) .
C94 N44 1.365(7) .
C95 N42 1.449(6) .
C95 N45 1.462(6) .
C96 N44 1.444(7) .
C96 N47 1.459(7) .
C97 O22 1.232(6) .
C97 N45 1.370(7) .
C97 N46 1.377(6) .
C98 N45 1.440(7) .
C98 N47 1.444(7) .
C98 C124 1.534(7) .
C98 C99 1.583(7) .
C99 N46 1.449(7) .
C99 N48 1.455(7) .
C99 C126 1.529(7) .
C100 O27 1.218(6) .
C100 N47 1.374(7) .
C100 N48 1.381(7) .
C101 N49 1.449(7) .
C101 N46 1.447(7) .
C102 N48 1.444(7) .
C102 N51 1.448(7) .
C103 O23 1.242(6) .
C103 N50 1.357(7) .
C103 N49 1.368(7) .
C104 N49 1.436(6) .
C104 N51 1.463(7) .
C104 C127 1.544(7) .
C104 C105 1.583(8) .
C105 N50 1.447(7) .
C105 N52 1.479(7) .
C105 C129 1.529(8) .
C106 O28 1.214(7) .
C106 N52 1.357(8) .
C106 N51 1.381(7) .
C107 N53 1.434(7) .
C107 N50 1.457(7) .
C108 N52 1.455(7) .
C108 N55 1.464(7) .
C109 O24 1.227(6) .
C109 N54 1.348(7) .
C109 N53 1.378(7) .
C110 N53 1.457(7) .
C110 N55 1.467(7) .
C110 C130 1.524(8) .
C110 C111 1.568(8) .
C111 N54 1.451(7) .
C111 N56 1.462(7) .
C111 C132 1.508(8) .
C112 O29 1.221(7) .
C112 N55 1.357(7) .
C112 N56 1.365(7) .
C113 N57 1.442(7) .
C113 N54 1.449(7) .
C114 N59 1.448(6) .
C114 N56 1.451(7) .
C115 O25 1.225(6) .
C115 N57 1.369(6) .
C115 N58 1.370(7) .
C116 N57 1.447(6) .
C116 N59 1.451(6) .
C116 C133 1.526(7) .
C116 C117 1.572(8) .
C117 N58 1.445(6) .
C117 N60 1.455(6) .
C117 C135 1.530(7) .
C118 O30 1.231(6) .
C118 N59 1.369(7) .
C118 N60 1.371(6) .
C119 N41 1.448(7) .
C119 N58 1.450(7) .
C120 N60 1.424(7) .
C120 N43 1.460(6) .
C121 C122 1.494(10) .
C122 C123 1.512(9) .
C124 C125 1.492(9) .
C125 C126 1.492(9) .
C127 C128 1.512(10) .
C128 C129 1.532(9) .
C130 C131 1.541(8) .
C131 C132 1.535(8) .
C133 C134 1.538(8) .
C134 C135 1.522(8) .
O16 K6 2.780(4) 2_655
O17 K6 2.773(3) 2_655
O17 K1 2.832(3) 1_565
O18 K6 2.813(4) 2_655
O19 K6 2.752(4) 2_655
O20 K6 2.822(4) 2_655
O21 K1 2.820(4) 1_655
O22 K1 2.761(4) 1_655
O23 K1 2.847(4) 1_655
O24 K1 2.800(4) 1_655
O25 K4 2.759(4) 2_745
O25 K1 2.817(4) 1_655
O26 K5 2.761(4) 2_645
O27 K5 2.747(4) 2_645
O28 K5 2.814(4) 2_645
O29 K5 2.981(5) 2_645
O30 K5 2.769(3) 2_645
O30 K3 2.841(3) 2_645
