#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300222.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_4300222
loop_
_publ_author_name
'O. Danny Fox'
'Jenny F.-Y. Leung'
'Jesse M. Hunter'
'N. Kent Dalley'
'Roger G. Harrison'
_publ_section_title
;
Metal-Assembled Cobalt(II) Resorc[4]arene-Based Cage Molecules That
Reversibly Capture Organic Molecules from Water and Act as NMR Shift
Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              783
_journal_page_last               790
_journal_paper_doi               10.1021/ic991235i
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C73 H93 Cl3 N4 O24'
_chemical_formula_weight         1516.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.30(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.766(11)
_cell_length_b                   17.159(10)
_cell_length_c                   25.958(9)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      4.7
_cell_volume                     7595(7)
_computing_cell_refinement       'same as above least-squares'
_computing_data_collection       'Siemens software'
_computing_data_reduction        'same as above'
_computing_molecular_graphics    'SHELXTL PC ver.5.03 (Sheldrick,1994)'
_computing_structure_refinement  'SHELXTL-PC ver.5.03 (Sheldrick,1994)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'theta-2theta scans'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7419
_diffrn_reflns_theta_max         20.06
_diffrn_reflns_theta_min         2.51
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.200
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.206
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_obs          0.0819
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1070P)²+11.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2800
_refine_ls_wR_factor_obs         0.1872
_reflns_number_observed          3330
_reflns_number_total             7118
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+11.8777P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+11.8777P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7595.1(70)
_cod_database_code               4300222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.6335(4) 0.1847(4) -0.0351(2) 0.046(2) Uani 1 d . .
O2 O 0.7686(4) 0.1900(4) 0.0124(2) 0.049(2) Uani 1 d . .
O3 O 0.3641(3) 0.1845(4) 0.1017(2) 0.051(2) Uani 1 d . .
O4 O 0.3972(4) 0.1780(4) 0.0193(2) 0.048(2) Uani 1 d . .
O5 O 0.6389(4) 0.2063(4) 0.3340(2) 0.052(2) Uani 1 d . .
O6 O 0.5029(4) 0.2050(4) 0.2878(2) 0.053(2) Uani 1 d . .
O7 O 0.9086(4) 0.1953(4) 0.1986(3) 0.056(2) Uani 1 d . .
O8 O 0.8751(4) 0.1993(4) 0.2798(2) 0.053(2) Uani 1 d . .
O9 O 0.5855(5) 0.0351(5) -0.1111(3) 0.090(3) Uani 1 d . .
O10 O 0.5849(5) 0.1337(5) -0.1673(4) 0.104(3) Uani 1 d . .
O11 O 0.3301(5) 0.0238(5) -0.0514(3) 0.085(3) Uani 1 d . .
O12 O 0.2526(5) 0.1276(5) -0.0761(3) 0.079(2) Uani 1 d . .
O13 O 0.3765(8) 0.0533(8) 0.3158(4) 0.151(5) Uani 1 d . .
O14 O 0.3437(6) 0.1588(7) 0.3530(4) 0.131(4) Uani 1 d . .
O15 O 0.1747(6) 0.2062(9) 0.0990(4) 0.165(6) Uani 1 d . .
O16 O 0.2653(6) 0.2646(8) 0.1666(5) 0.120(4) Uani 1 d . .
O17 O 0.9352(5) 0.0341(5) 0.3490(3) 0.085(3) Uani 1 d . .
O18 O 1.0188(5) 0.1344(5) 0.3754(3) 0.082(2) Uani 1 d . .
O19 O 0.6854(6) 0.0511(6) 0.4080(4) 0.097(3) Uani 1 d . .
O20 O 0.6937(7) 0.1385(7) 0.4728(4) 0.143(4) Uani 1 d D .
O21 O 0.9031(7) 0.0314(7) -0.0026(4) 0.133(4) Uani 1 d . .
O22 O 0.9385(5) 0.1273(5) -0.0481(4) 0.100(3) Uani 1 d . .
O23 O 1.0956(5) 0.2131(7) 0.2044(4) 0.132(4) Uani 1 d . .
O24 O 1.0071(5) 0.2638(7) 0.1330(4) 0.089(3) Uani 1 d . .
N1 N 0.4471(5) 0.0990(4) -0.0897(3) 0.052(2) Uani 1 d . .
N2 N 0.3208(5) 0.1206(5) 0.2135(4) 0.071(3) Uani 1 d . .
N3 N 0.8226(5) 0.1164(5) 0.3873(3) 0.057(2) Uani 1 d . .
N4 N 0.9547(5) 0.1158(5) 0.0930(4) 0.064(3) Uani 1 d . .
C1 C 0.6797(6) 0.4177(5) 0.0153(4) 0.063(3) Uani 1 d . .
H1A H 0.6376(6) 0.4332(5) -0.0151(4) 0.080 Uiso 1 d R .
H1B H 0.6700(6) 0.4372(5) 0.0476(4) 0.080 Uiso 1 d R .
H1C H 0.7282(6) 0.4388(5) 0.0120(4) 0.080 Uiso 1 d R .
C2 C 0.6838(6) 0.3293(5) 0.0189(4) 0.048(3) Uani 1 d . .
H2A H 0.6963(6) 0.3126(5) -0.0130(4) 0.080 Uiso 1 d R .
C3 C 0.6048(6) 0.2916(6) 0.0176(3) 0.042(3) Uani 1 d . .
C4 C 0.5527(6) 0.3240(5) 0.0431(3) 0.043(2) Uani 1 d . .
H4A H 0.5659(6) 0.3738(5) 0.0603(3) 0.080 Uiso 1 d R .
C5 C 0.4836(5) 0.2879(5) 0.0442(3) 0.035(2) Uani 1 d . .
C6 C 0.4664(6) 0.2155(6) 0.0193(3) 0.040(2) Uani 1 d . .
C7 C 0.5159(6) 0.1795(5) -0.0067(3) 0.040(2) Uani 1 d . .
C8 C 0.5847(6) 0.2188(6) -0.0073(3) 0.042(3) Uani 1 d . .
C9 C 0.6997(6) 0.1428(6) -0.0043(4) 0.060(3) Uani 1 d . .
H9A H 0.7092(6) 0.1002(6) -0.0257(4) 0.080 Uiso 1 d R .
H9B H 0.6883(6) 0.1216(6) 0.0269(4) 0.080 Uiso 1 d R .
C11 C 0.4240(6) 0.4125(5) 0.0693(4) 0.061(3) Uani 1 d . .
H11A H 0.4109(6) 0.4270(5) 0.0321(4) 0.080 Uiso 1 d R .
H11B H 0.3839(6) 0.4310(5) 0.0846(4) 0.080 Uiso 1 d R .
H11C H 0.4734(6) 0.4353(5) 0.0881(4) 0.080 Uiso 1 d R .
C12 C 0.4296(5) 0.3241(5) 0.0737(3) 0.044(3) Uani 1 d . .
H12A H 0.3782(5) 0.3044(5) 0.0563(3) 0.080 Uiso 1 d R .
C13 C 0.4496(5) 0.2932(6) 0.1312(4) 0.041(3) Uani 1 d . .
C14 C 0.5017(5) 0.3332(6) 0.1742(4) 0.049(3) Uani 1 d . .
H14A H 0.5266(5) 0.3799(6) 0.1669(4) 0.080 Uiso 1 d R .
C15 C 0.5221(5) 0.3052(5) 0.2266(4) 0.040(2) Uani 1 d . .
C16 C 0.4869(5) 0.2357(6) 0.2354(4) 0.044(3) Uani 1 d . .
C17 C 0.4339(5) 0.1940(6) 0.1946(4) 0.043(3) Uani 1 d . .
C18 C 0.4192(5) 0.2249(6) 0.1429(4) 0.040(2) Uani 1 d . .
C19 C 0.3948(6) 0.1378(6) 0.0671(4) 0.052(3) Uani 1 d . .
H19A H 0.3623(6) 0.0925(6) 0.0568(4) 0.080 Uiso 1 d R .
H19B H 0.4467(6) 0.1208(6) 0.0858(4) 0.080 Uiso 1 d R .
C21 C 0.5810(6) 0.4328(6) 0.2707(4) 0.063(3) Uani 1 d . .
H21A H 0.6204(6) 0.4531(6) 0.3011(4) 0.080 Uiso 1 d R .
H21B H 0.5915(6) 0.4498(6) 0.2382(4) 0.080 Uiso 1 d R .
H21C H 0.5304(6) 0.4514(6) 0.2715(4) 0.080 Uiso 1 d R .
C22 C 0.5816(5) 0.3442(5) 0.2726(3) 0.041(2) Uani 1 d . .
H22A H 0.5696(5) 0.3294(5) 0.3051(3) 0.080 Uiso 1 d R .
C23 C 0.6618(5) 0.3079(6) 0.2757(4) 0.042(2) Uani 1 d . .
C24 C 0.7124(6) 0.3391(5) 0.2487(3) 0.043(3) Uani 1 d . .
H24A H 0.6981(6) 0.3867(5) 0.2290(3) 0.080 Uiso 1 d R .
C25 C 0.7836(6) 0.3046(6) 0.2484(4) 0.044(3) Uani 1 d . .
C26 C 0.8022(6) 0.2348(6) 0.2774(4) 0.043(3) Uani 1 d . .
C27 C 0.7547(6) 0.2010(5) 0.3051(3) 0.040(2) Uani 1 d . .
C28 C 0.6851(6) 0.2386(6) 0.3039(3) 0.039(2) Uani 1 d . .
C29 C 0.5727(6) 0.1611(6) 0.3055(4) 0.056(3) Uani 1 d . .
H29A H 0.5653(6) 0.1207(6) 0.3291(4) 0.080 Uiso 1 d R .
H29B H 0.5841(6) 0.1368(6) 0.2752(4) 0.080 Uiso 1 d R .
C31 C 0.8359(6) 0.4269(6) 0.2139(4) 0.070(3) Uani 1 d . .
H31A H 0.8714(6) 0.4450(6) 0.1946(4) 0.080 Uiso 1 d R .
H31B H 0.7834(6) 0.4426(6) 0.1953(4) 0.080 Uiso 1 d R .
H31C H 0.8504(6) 0.4488(6) 0.2494(4) 0.080 Uiso 1 d R .
C32 C 0.8368(6) 0.3385(5) 0.2174(4) 0.047(3) Uani 1 d . .
H32A H 0.8896(6) 0.3240(5) 0.2361(4) 0.080 Uiso 1 d R .
C33 C 0.8177(6) 0.3003(6) 0.1616(4) 0.045(3) Uani 1 d . .
C34 C 0.7644(6) 0.3329(6) 0.1169(4) 0.049(3) Uani 1 d . .
H34A H 0.7398(6) 0.3819(6) 0.1200(4) 0.080 Uiso 1 d R .
C35 C 0.7467(5) 0.2958(6) 0.0664(4) 0.039(2) Uani 1 d . .
C36 C 0.7832(6) 0.2261(6) 0.0625(4) 0.046(3) Uani 1 d . .
C37 C 0.8373(5) 0.1912(6) 0.1063(4) 0.045(3) Uani 1 d . .
C38 C 0.8527(5) 0.2294(6) 0.1558(4) 0.046(3) Uani 1 d . .
C39 C 0.8783(6) 0.1534(6) 0.2353(4) 0.059(3) Uani 1 d . .
H39A H 0.9126(6) 0.1102(6) 0.2484(4) 0.080 Uiso 1 d R .
H39B H 0.8273(6) 0.1332(6) 0.2175(4) 0.080 Uiso 1 d R .
C41 C 0.4966(6) 0.0997(5) -0.0326(3) 0.050(3) Uani 1 d . .
H41A H 0.5445(6) 0.0729(5) -0.0312(3) 0.080 Uiso 1 d R .
H41B H 0.4699(6) 0.0702(5) -0.0116(3) 0.080 Uiso 1 d R .
C42 C 0.3697(6) 0.1316(6) -0.0973(4) 0.055(3) Uani 1 d . .
H42A H 0.3445(6) 0.1338(6) -0.1351(4) 0.080 Uiso 1 d R .
H42B H 0.3756(6) 0.1841(6) -0.0839(4) 0.080 Uiso 1 d R .
C43 C 0.3180(8) 0.0869(8) -0.0719(5) 0.069(3) Uani 1 d . .
C44 C 0.1948(8) 0.0957(8) -0.0537(6) 0.104(5) Uani 1 d . .
H44A H 0.2206(8) 0.0625(8) -0.0243(6) 0.080 Uiso 1 d R .
H44B H 0.1582(8) 0.0647(8) -0.0800(6) 0.080 Uiso 1 d R .
C45 C 0.1531(12) 0.1535(12) -0.0366(9) 0.211(11) Uani 1 d . .
H45A H 0.1147(12) 0.1301(12) -0.0217(9) 0.316 Uiso 1 calc R .
H45B H 0.1272(12) 0.1859(12) -0.0665(9) 0.316 Uiso 1 calc R .
H45C H 0.1884(12) 0.1847(12) -0.0097(9) 0.316 Uiso 1 calc R .
C46 C 0.4865(6) 0.1371(6) -0.1261(4) 0.056(3) Uani 1 d . .
H46A H 0.5024(6) 0.1880(6) -0.1119(4) 0.080 Uiso 1 d R .
H46B H 0.4489(6) 0.1435(6) -0.1605(4) 0.080 Uiso 1 d R .
C47 C 0.5561(7) 0.0955(8) -0.1335(5) 0.069(3) Uani 1 d . .
C48 C 0.6535(11) 0.1000(10) -0.1788(8) 0.180(9) Uani 1 d D .
H48A H 0.6370(11) 0.0644(10) -0.2083(8) 0.080 Uiso 1 d R .
H48B H 0.6822(11) 0.0718(10) -0.1475(8) 0.080 Uiso 1 d R .
C49 C 0.7025(12) 0.1573(12) -0.1916(11) 0.247(12) Uani 1 d D .
H49A H 0.7469(12) 0.1326(12) -0.1988(11) 0.371 Uiso 1 calc R .
H49B H 0.7202(12) 0.1925(12) -0.1619(11) 0.371 Uiso 1 calc R .
H49C H 0.6736(12) 0.1857(12) -0.2227(11) 0.371 Uiso 1 calc R .
C51 C 0.3980(6) 0.1174(6) 0.2044(4) 0.059(3) Uani 1 d . .
H51A H 0.3953(6) 0.0835(6) 0.1745(4) 0.080 Uiso 1 d R .
H51B H 0.4334(6) 0.0945(6) 0.2356(4) 0.080 Uiso 1 d R .
C52 C 0.3159(6) 0.1625(7) 0.2607(5) 0.075(3) Uani 1 d . .
H52A H 0.2625(6) 0.1777(7) 0.2565(5) 0.080 Uiso 1 d R .
H52B H 0.3468(6) 0.2090(7) 0.2631(5) 0.080 Uiso 1 d R .
C53 C 0.3465(9) 0.1158(10) 0.3110(6) 0.096(5) Uani 1 d . .
C54 C 0.3707(12) 0.1258(14) 0.4045(7) 0.228(12) Uani 1 d . .
H54A H 0.4266(12) 0.1190(14) 0.4138(7) 0.080 Uiso 1 d R .
H54B H 0.3465(12) 0.0756(14) 0.4037(7) 0.080 Uiso 1 d R .
C55 C 0.3520(11) 0.1655(12) 0.4443(7) 0.184(8) Uani 1 d . .
H55A H 0.3728(11) 0.1387(12) 0.4778(7) 0.276 Uiso 1 calc R .
H55B H 0.2960(11) 0.1691(12) 0.4366(7) 0.276 Uiso 1 calc R .
H55C H 0.3740(11) 0.2170(12) 0.4469(7) 0.276 Uiso 1 calc R .
C56 C 0.2518(7) 0.1259(9) 0.1675(6) 0.107(5) Uani 1 d . .
H56A H 0.2084(7) 0.1059(9) 0.1786(6) 0.080 Uiso 1 d R .
H56B H 0.2608(7) 0.0905(9) 0.1411(6) 0.080 Uiso 1 d R .
C57 C 0.2268(10) 0.2025(16) 0.1403(8) 0.130(8) Uani 1 d . .
C58 C 0.2496(11) 0.3445(13) 0.1454(9) 0.199(14) Uani 1 d . .
H58A H 0.1946(11) 0.3564(13) 0.1345(9) 0.080 Uiso 1 d R .
H58B H 0.2697(11) 0.3496(13) 0.1149(9) 0.080 Uiso 1 d R .
C59 C 0.2943(15) 0.4043(13) 0.1828(11) 0.235(15) Uani 1 d . .
H59A H 0.2820(15) 0.4551(13) 0.1671(11) 0.352 Uiso 1 calc R .
H59B H 0.3495(15) 0.3947(13) 0.1896(11) 0.352 Uiso 1 calc R .
H59C H 0.2804(15) 0.4020(13) 0.2160(11) 0.352 Uiso 1 calc R .
C61 C 0.7733(6) 0.1206(6) 0.3314(3) 0.055(3) Uani 1 d . .
H61A H 0.7244(6) 0.0957(6) 0.3300(3) 0.080 Uiso 1 d R .
H61B H 0.7980(6) 0.0905(6) 0.3096(3) 0.080 Uiso 1 d R .
C62 C 0.9015(6) 0.1441(6) 0.3967(4) 0.066(3) Uani 1 d . .
H62A H 0.9262(6) 0.1472(6) 0.4347(4) 0.080 Uiso 1 d R .
H62B H 0.8990(6) 0.1957(6) 0.3821(4) 0.080 Uiso 1 d R .
C63 C 0.9520(7) 0.0963(7) 0.3704(4) 0.054(3) Uani 1 d . .
C64 C 1.0731(10) 0.1022(10) 0.3500(6) 0.130(6) Uani 1 d . .
H64A H 1.0466(10) 0.0764(10) 0.3171(6) 0.080 Uiso 1 d R .
H64B H 1.1058(10) 0.0653(10) 0.3739(6) 0.080 Uiso 1 d R .
C65 C 1.1244(14) 0.1546(13) 0.3418(11) 0.257(15) Uani 1 d . .
H65A H 1.1594(14) 0.1298(13) 0.3247(11) 0.385 Uiso 1 calc R .
H65B H 1.1540(14) 0.1760(13) 0.3757(11) 0.385 Uiso 1 calc R .
H65C H 1.0965(14) 0.1957(13) 0.3193(11) 0.385 Uiso 1 calc R .
C66 C 0.7848(6) 0.1530(6) 0.4252(4) 0.064(3) Uani 1 d . .
H66A H 0.7655(6) 0.2029(6) 0.4107(4) 0.080 Uiso 1 d R .
H66B H 0.8234(6) 0.1612(6) 0.4590(4) 0.080 Uiso 1 d R .
C67 C 0.7163(8) 0.1073(9) 0.4327(6) 0.083(4) Uani 1 d . .
C68 C 0.6163(10) 0.1173(13) 0.4785(10) 0.205(10) Uani 1 d D .
C69 C 0.6320(19) 0.0483(17) 0.5108(12) 0.190(13) Uiso 0.65 d PD .
C69' C 0.5690(31) 0.1679(29) 0.5010(23) 0.189(24) Uiso 0.35 d PD .
C71 C 0.8774(5) 0.1128(6) 0.1002(4) 0.056(3) Uani 1 d . .
H71A H 0.8822(5) 0.0843(6) 0.1328(4) 0.080 Uiso 1 d R .
H71B H 0.8437(5) 0.0834(6) 0.0714(4) 0.080 Uiso 1 d R .
C72 C 0.9603(7) 0.1492(7) 0.0432(5) 0.076(3) Uani 1 d . .
H72A H 1.0142(7) 0.1615(7) 0.0465(5) 0.080 Uiso 1 d R .
H72B H 0.9306(7) 0.1967(7) 0.0365(5) 0.080 Uiso 1 d R .
C73 C 0.9294(8) 0.0936(10) -0.0034(6) 0.085(4) Uani 1 d . .
C74 C 0.9138(11) 0.0828(10) -0.0974(6) 0.165(8) Uani 1 d . .
H74A H 0.8585(11) 0.0721(10) -0.1075(6) 0.080 Uiso 1 d R .
H74B H 0.9416(11) 0.0342(10) -0.0916(6) 0.080 Uiso 1 d R .
C75 C 0.9347(11) 0.1239(13) -0.1403(6) 0.205(11) Uani 1 d . .
H75A H 0.9181(11) 0.0940(13) -0.1728(6) 0.307 Uiso 1 calc R .
H75B H 0.9905(11) 0.1310(13) -0.1309(6) 0.307 Uiso 1 calc R .
H75C H 0.9093(11) 0.1738(13) -0.1457(6) 0.307 Uiso 1 calc R .
C76 C 1.0202(7) 0.1245(8) 0.1385(5) 0.082(4) Uani 1 d . .
H76A H 1.0644(7) 0.1034(8) 0.1288(5) 0.080 Uiso 1 d R .
H76B H 1.0113(7) 0.0919(8) 0.1663(5) 0.080 Uiso 1 d R .
C77 C 1.0438(8) 0.2051(11) 0.1620(7) 0.093(5) Uani 1 d . .
C78 C 1.0250(9) 0.3412(10) 0.1573(7) 0.123(6) Uani 1 d . .
H78A H 1.0802(9) 0.3514(10) 0.1658(7) 0.080 Uiso 1 d R .
H78B H 1.0089(9) 0.3455(10) 0.1896(7) 0.080 Uiso 1 d R .
C79 C 0.9787(11) 0.3986(10) 0.1145(8) 0.164(8) Uani 1 d . .
H79A H 0.9879(11) 0.4509(10) 0.1280(8) 0.246 Uiso 1 calc R .
H79B H 0.9237(11) 0.3870(10) 0.1062(8) 0.246 Uiso 1 calc R .
H79C H 0.9956(11) 0.3937(10) 0.0826(8) 0.246 Uiso 1 calc R .
C81 C 0.6375(10) 0.0799(9) 0.1553(7) 0.055(4) Uiso 0.60 d P .
H81 H 0.6179(10) 0.0609(9) 0.1183(7) 0.065 Uiso 1 calc R .
Cl1 Cl 0.6436(4) 0.1720(4) 0.1430(3) 0.113(2) Uani 0.60 d P .
Cl2 Cl 0.5667(3) 0.0534(3) 0.1773(2) 0.108(2) Uani 0.60 d P .
Cl3 Cl 0.7208(4) 0.0281(4) 0.1747(3) 0.125(2) Uani 0.60 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C9 117.1(7) . . ?
C36 O2 C9 116.9(7) . . ?
C18 O3 C19 116.6(7) . . ?
C6 O4 C19 117.7(7) . . ?
C28 O5 C29 116.9(7) . . ?
C16 O6 C29 115.7(7) . . ?
C38 O7 C39 115.4(7) . . ?
C39 O8 C26 116.8(7) . . ?
C47 O10 C48 116.5(11) . . ?
C43 O12 C44 118.4(10) . . ?
C53 O14 C54 118.3(14) . . ?
C57 O16 C58 122.2(17) . . ?
C63 O18 C64 117.8(11) . . ?
C67 O20 C68 118.4(14) . . ?
C73 O22 C74 117.0(12) . . ?
C77 O24 C78 115.7(12) . . ?
C42 N1 C46 110.2(8) . . ?
C42 N1 C41 113.7(7) . . ?
C46 N1 C41 112.3(7) . . ?
C52 N2 C56 115.4(10) . . ?
C52 N2 C51 116.1(9) . . ?
C56 N2 C51 118.9(9) . . ?
C62 N3 C61 115.8(8) . . ?
C62 N3 C66 110.5(8) . . ?
C61 N3 C66 112.3(8) . . ?
C76 N4 C71 119.2(9) . . ?
C76 N4 C72 117.2(9) . . ?
C71 N4 C72 116.1(9) . . ?
C1 C2 C35 115.9(8) . . ?
C1 C2 C3 113.0(8) . . ?
C35 C2 C3 108.5(7) . . ?
C4 C3 C8 117.1(9) . . ?
C4 C3 C2 123.0(9) . . ?
C8 C3 C2 119.8(9) . . ?
C5 C4 C3 122.8(9) . . ?
C4 C5 C6 118.1(9) . . ?
C4 C5 C12 121.1(9) . . ?
C6 C5 C12 120.7(9) . . ?
O4 C6 C7 118.3(9) . . ?
O4 C6 C5 119.5(9) . . ?
C7 C6 C5 122.2(9) . . ?
C6 C7 C8 117.6(9) . . ?
C6 C7 C41 121.1(9) . . ?
C8 C7 C41 121.2(9) . . ?
C7 C8 O1 118.3(9) . . ?
C7 C8 C3 122.3(9) . . ?
O1 C8 C3 119.5(9) . . ?
O1 C9 O2 112.8(8) . . ?
C5 C12 C11 114.1(8) . . ?
C5 C12 C13 110.1(7) . . ?
C11 C12 C13 114.2(8) . . ?
C18 C13 C14 117.1(9) . . ?
C18 C13 C12 121.2(9) . . ?
C14 C13 C12 121.7(9) . . ?
C15 C14 C13 122.6(9) . . ?
C14 C15 C16 116.7(9) . . ?
C14 C15 C22 123.5(9) . . ?
C16 C15 C22 119.8(9) . . ?
C15 C16 C17 123.4(9) . . ?
C15 C16 O6 119.9(9) . . ?
C17 C16 O6 116.7(9) . . ?
C18 C17 C16 116.0(9) . . ?
C18 C17 C51 121.1(9) . . ?
C16 C17 C51 122.8(8) . . ?
C13 C18 C17 124.2(9) . . ?
C13 C18 O3 119.3(8) . . ?
C17 C18 O3 116.4(9) . . ?
O3 C19 O4 112.7(7) . . ?
C15 C22 C21 114.9(8) . . ?
C15 C22 C23 107.1(7) . . ?
C21 C22 C23 114.0(8) . . ?
C24 C23 C28 116.9(9) . . ?
C24 C23 C22 122.5(9) . . ?
C28 C23 C22 120.5(9) . . ?
C23 C24 C25 123.6(9) . . ?
C24 C25 C26 115.7(9) . . ?
C24 C25 C32 122.7(9) . . ?
C26 C25 C32 121.6(9) . . ?
C27 C26 C25 123.6(9) . . ?
C27 C26 O8 118.7(9) . . ?
C25 C26 O8 117.7(9) . . ?
C26 C27 C28 117.6(9) . . ?
C26 C27 C61 121.6(9) . . ?
C28 C27 C61 120.4(9) . . ?
C27 C28 O5 117.6(9) . . ?
C27 C28 C23 122.6(9) . . ?
O5 C28 C23 119.8(9) . . ?
O6 C29 O5 113.5(8) . . ?
C25 C32 C31 114.5(8) . . ?
C25 C32 C33 109.3(7) . . ?
C31 C32 C33 112.0(8) . . ?
C38 C33 C34 118.8(9) . . ?
C38 C33 C32 119.1(9) . . ?
C34 C33 C32 122.0(9) . . ?
C33 C34 C35 120.9(9) . . ?
C36 C35 C34 118.2(9) . . ?
C36 C35 C2 121.4(9) . . ?
C34 C35 C2 120.2(9) . . ?
C35 C36 O2 118.9(9) . . ?
C35 C36 C37 122.8(9) . . ?
O2 C36 C37 118.2(9) . . ?
C36 C37 C38 117.3(9) . . ?
C36 C37 C71 121.3(9) . . ?
C38 C37 C71 121.5(9) . . ?
C33 C38 O7 121.4(9) . . ?
C33 C38 C37 121.9(9) . . ?
O7 C38 C37 116.6(9) . . ?
O8 C39 O7 112.2(8) . . ?
N1 C41 C7 116.2(7) . . ?
N1 C42 C43 115.0(9) . . ?
O11 C43 O12 123.6(12) . . ?
O11 C43 C42 127.4(13) . . ?
O12 C43 C42 109.0(11) . . ?
C45 C44 O12 111.5(13) . . ?
N1 C46 C47 115.6(9) . . ?
O9 C47 O10 123.1(11) . . ?
O9 C47 C46 126.9(12) . . ?
O10 C47 C46 110.0(12) . . ?
C49 C48 O10 112.3(15) . . ?
N2 C51 C17 117.0(8) . . ?
N2 C52 C53 112.3(11) . . ?
O13 C53 O14 122.3(14) . . ?
O13 C53 C52 128.0(15) . . ?
O14 C53 C52 109.3(14) . . ?
C55 C54 O14 115.5(18) . . ?
N2 C56 C57 120.7(14) . . ?
O15 C57 O16 124.3(23) . . ?
O15 C57 C56 121.1(23) . . ?
O16 C57 C56 114.6(15) . . ?
O16 C58 C59 112.9(19) . . ?
N3 C61 C27 118.5(8) . . ?
N3 C62 C63 114.7(10) . . ?
O17 C63 O18 125.6(11) . . ?
O17 C63 C62 126.1(12) . . ?
O18 C63 C62 108.3(10) . . ?
C65 C64 O18 113.1(16) . . ?
N3 C66 C67 113.6(10) . . ?
O19 C67 O20 123.1(13) . . ?
O19 C67 C66 127.9(14) . . ?
O20 C67 C66 108.9(13) . . ?
C69 C68 C69' 107.4(32) . . ?
C69 C68 O20 103.4(21) . . ?
C69' C68 O20 124.1(29) . . ?
N4 C71 C37 117.6(8) . . ?
N4 C72 C73 111.4(10) . . ?
O21 C73 O22 123.6(14) . . ?
O21 C73 C72 128.1(14) . . ?
O22 C73 C72 108.3(13) . . ?
O22 C74 C75 110.0(15) . . ?
N4 C76 C77 120.0(11) . . ?
O23 C77 O24 123.7(16) . . ?
O23 C77 C76 120.9(17) . . ?
O24 C77 C76 115.4(13) . . ?
O24 C78 C79 105.1(13) . . ?
Cl2 C81 Cl1 116.9(10) . . ?
Cl2 C81 Cl3 117.5(10) . . ?
Cl1 C81 Cl3 118.2(10) . . ?
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 C8 1.402(10) . ?
O1 C9 1.419(10) . ?
O2 C36 1.399(10) . ?
O2 C9 1.430(11) . ?
O3 C18 1.412(10) . ?
O3 C19 1.420(10) . ?
O4 C6 1.387(10) . ?
O4 C19 1.432(10) . ?
O5 C28 1.396(10) . ?
O5 C29 1.429(11) . ?
O6 C16 1.412(10) . ?
O6 C29 1.413(10) . ?
O7 C38 1.395(10) . ?
O7 C39 1.413(10) . ?
O8 C39 1.412(10) . ?
O8 C26 1.417(10) . ?
O9 C47 1.231(13) . ?
O10 C47 1.308(13) . ?
O10 C48 1.45(2) . ?
O11 C43 1.199(12) . ?
O12 C43 1.333(13) . ?
O12 C44 1.425(13) . ?
O13 C53 1.188(15) . ?
O14 C53 1.33(2) . ?
O14 C54 1.41(2) . ?
O15 C57 1.21(2) . ?
O16 C57 1.34(2) . ?
O16 C58 1.47(2) . ?
O17 C63 1.201(12) . ?
O18 C63 1.329(12) . ?
O18 C64 1.424(14) . ?
O19 C67 1.202(15) . ?
O20 C67 1.33(2) . ?
O20 C68 1.470(10) . ?
O21 C73 1.168(14) . ?
O22 C73 1.347(14) . ?
O22 C74 1.447(15) . ?
O23 C77 1.228(14) . ?
O24 C77 1.32(2) . ?
O24 C78 1.467(15) . ?
N1 C42 1.446(11) . ?
N1 C46 1.477(11) . ?
N1 C41 1.497(10) . ?
N2 C52 1.445(13) . ?
N2 C56 1.454(14) . ?
N2 C51 1.458(12) . ?
N3 C62 1.435(12) . ?
N3 C61 1.470(11) . ?
N3 C66 1.477(11) . ?
N4 C76 1.415(13) . ?
N4 C71 1.438(11) . ?
N4 C72 1.442(12) . ?
C1 C2 1.521(12) . ?
C2 C35 1.524(12) . ?
C2 C3 1.536(12) . ?
C3 C4 1.398(12) . ?
C3 C8 1.406(12) . ?
C4 C5 1.383(11) . ?
C5 C6 1.395(12) . ?
C5 C12 1.517(12) . ?
C6 C7 1.395(12) . ?
C7 C8 1.399(12) . ?
C7 C41 1.522(12) . ?
C11 C12 1.523(12) . ?
C12 C13 1.528(12) . ?
C13 C18 1.361(12) . ?
C13 C14 1.413(12) . ?
C14 C15 1.390(12) . ?
C15 C16 1.394(12) . ?
C15 C22 1.512(12) . ?
C16 C17 1.399(12) . ?
C17 C18 1.397(12) . ?
C17 C51 1.515(12) . ?
C21 C22 1.521(12) . ?
C22 C23 1.536(12) . ?
C23 C24 1.393(12) . ?
C23 C28 1.396(12) . ?
C24 C25 1.399(12) . ?
C25 C26 1.404(12) . ?
C25 C32 1.518(12) . ?
C26 C27 1.379(12) . ?
C27 C28 1.388(12) . ?
C27 C61 1.534(12) . ?
C31 C32 1.519(12) . ?
C32 C33 1.538(12) . ?
C33 C38 1.392(12) . ?
C33 C34 1.393(12) . ?
C34 C35 1.412(12) . ?
C35 C36 1.379(12) . ?
C36 C37 1.399(12) . ?
C37 C38 1.401(12) . ?
C37 C71 1.551(12) . ?
C42 C43 1.486(14) . ?
C44 C45 1.38(2) . ?
C46 C47 1.485(14) . ?
C48 C49 1.413(10) . ?
C52 C53 1.50(2) . ?
C54 C55 1.35(2) . ?
C56 C57 1.50(2) . ?
C58 C59 1.48(3) . ?
C62 C63 1.513(14) . ?
C64 C65 1.34(2) . ?
C66 C67 1.50(2) . ?
C68 C69 1.432(10) . ?
C68 C69' 1.442(11) . ?
C72 C73 1.52(2) . ?
C74 C75 1.45(2) . ?
C76 C77 1.52(2) . ?
C78 C79 1.54(2) . ?
C81 Cl2 1.59(2) . ?
C81 Cl1 1.62(2) . ?
C81 Cl3 1.68(2) . ?
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
C1 C2 C3 C4 -38.0(12) . . . . ?
C35 C2 C3 C4 91.9(10) . . . . ?
C1 C2 C3 C8 146.1(8) . . . . ?
C35 C2 C3 C8 -83.9(10) . . . . ?
C8 C3 C4 C5 -0.6(12) . . . . ?
C2 C3 C4 C5 -176.5(8) . . . . ?
C3 C4 C5 C6 1.0(12) . . . . ?
C3 C4 C5 C12 178.4(8) . . . . ?
C19 O4 C6 C7 102.0(9) . . . . ?
C19 O4 C6 C5 -79.2(10) . . . . ?
C4 C5 C6 O4 -179.4(7) . . . . ?
C12 C5 C6 O4 3.2(12) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C12 C5 C6 C7 -178.0(8) . . . . ?
O4 C6 C7 C8 178.6(7) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
O4 C6 C7 C41 -2.4(12) . . . . ?
C5 C6 C7 C41 178.7(8) . . . . ?
C6 C7 C8 O1 -177.5(7) . . . . ?
C41 C7 C8 O1 3.6(12) . . . . ?
C6 C7 C8 C3 0.6(12) . . . . ?
C41 C7 C8 C3 -178.3(8) . . . . ?
C9 O1 C8 C7 -98.9(10) . . . . ?
C9 O1 C8 C3 82.9(10) . . . . ?
C4 C3 C8 C7 -0.2(12) . . . . ?
C2 C3 C8 C7 175.8(8) . . . . ?
C4 C3 C8 O1 177.8(7) . . . . ?
C2 C3 C8 O1 -6.1(12) . . . . ?
C8 O1 C9 O2 -92.3(9) . . . . ?
C36 O2 C9 O1 92.3(10) . . . . ?
C4 C5 C12 C11 37.6(11) . . . . ?
C6 C5 C12 C11 -145.1(8) . . . . ?
C4 C5 C12 C13 -92.4(10) . . . . ?
C6 C5 C12 C13 84.9(10) . . . . ?
C5 C12 C13 C18 -84.8(10) . . . . ?
C11 C12 C13 C18 145.3(9) . . . . ?
C5 C12 C13 C14 93.6(10) . . . . ?
C11 C12 C13 C14 -36.3(12) . . . . ?
C18 C13 C14 C15 0.1(13) . . . . ?
C12 C13 C14 C15 -178.4(8) . . . . ?
C13 C14 C15 C16 -1.7(13) . . . . ?
C13 C14 C15 C22 175.9(8) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C22 C15 C16 C17 -177.1(8) . . . . ?
C14 C15 C16 O6 -178.0(8) . . . . ?
C22 C15 C16 O6 4.3(12) . . . . ?
C29 O6 C16 C15 -82.6(10) . . . . ?
C29 O6 C16 C17 98.7(9) . . . . ?
C15 C16 C17 C18 1.9(13) . . . . ?
O6 C16 C17 C18 -179.5(7) . . . . ?
C15 C16 C17 C51 178.1(8) . . . . ?
O6 C16 C17 C51 -3.3(12) . . . . ?
C14 C13 C18 C17 2.6(13) . . . . ?
C12 C13 C18 C17 -178.8(8) . . . . ?
C14 C13 C18 O3 177.2(8) . . . . ?
C12 C13 C18 O3 -4.3(12) . . . . ?
C16 C17 C18 C13 -3.6(13) . . . . ?
C51 C17 C18 C13 -179.9(8) . . . . ?
C16 C17 C18 O3 -178.3(7) . . . . ?
C51 C17 C18 O3 5.5(12) . . . . ?
C19 O3 C18 C13 81.1(10) . . . . ?
C19 O3 C18 C17 -103.9(9) . . . . ?
C18 O3 C19 O4 -94.4(9) . . . . ?
C6 O4 C19 O3 93.9(9) . . . . ?
C14 C15 C22 C21 36.7(12) . . . . ?
C16 C15 C22 C21 -145.8(8) . . . . ?
C14 C15 C22 C23 -91.0(10) . . . . ?
C16 C15 C22 C23 86.6(10) . . . . ?
C15 C22 C23 C24 91.6(10) . . . . ?
C21 C22 C23 C24 -36.6(11) . . . . ?
C15 C22 C23 C28 -84.9(10) . . . . ?
C21 C22 C23 C28 147.0(8) . . . . ?
C28 C23 C24 C25 0.4(12) . . . . ?
C22 C23 C24 C25 -176.2(8) . . . . ?
C23 C24 C25 C26 0.1(12) . . . . ?
C23 C24 C25 C32 178.2(8) . . . . ?
C24 C25 C26 C27 -0.2(12) . . . . ?
C32 C25 C26 C27 -178.4(8) . . . . ?
C24 C25 C26 O8 -177.8(7) . . . . ?
C32 C25 C26 O8 4.0(12) . . . . ?
C39 O8 C26 C27 100.7(10) . . . . ?
C39 O8 C26 C25 -81.6(10) . . . . ?
C25 C26 C27 C28 -0.1(13) . . . . ?
O8 C26 C27 C28 177.4(7) . . . . ?
C25 C26 C27 C61 173.7(8) . . . . ?
O8 C26 C27 C61 -8.8(12) . . . . ?
C26 C27 C28 O5 -177.0(8) . . . . ?
C61 C27 C28 O5 9.1(12) . . . . ?
C26 C27 C28 C23 0.6(13) . . . . ?
C61 C27 C28 C23 -173.2(8) . . . . ?
C29 O5 C28 C27 -100.8(9) . . . . ?
C29 O5 C28 C23 81.5(10) . . . . ?
C24 C23 C28 C27 -0.8(12) . . . . ?
C22 C23 C28 C27 175.9(8) . . . . ?
C24 C23 C28 O5 176.9(7) . . . . ?
C22 C23 C28 O5 -6.5(12) . . . . ?
C16 O6 C29 O5 92.6(9) . . . . ?
C28 O5 C29 O6 -91.9(9) . . . . ?
C24 C25 C32 C31 33.2(12) . . . . ?
C26 C25 C32 C31 -148.8(9) . . . . ?
C24 C25 C32 C33 -93.4(10) . . . . ?
C26 C25 C32 C33 84.7(10) . . . . ?
C25 C32 C33 C38 -84.8(10) . . . . ?
C31 C32 C33 C38 147.2(9) . . . . ?
C25 C32 C33 C34 92.9(11) . . . . ?
C31 C32 C33 C34 -35.1(12) . . . . ?
C38 C33 C34 C35 -1.0(13) . . . . ?
C32 C33 C34 C35 -178.6(8) . . . . ?
C33 C34 C35 C36 0.4(13) . . . . ?
C33 C34 C35 C2 175.5(8) . . . . ?
C1 C2 C35 C36 -147.8(9) . . . . ?
C3 C2 C35 C36 83.9(10) . . . . ?
C1 C2 C35 C34 37.2(12) . . . . ?
C3 C2 C35 C34 -91.1(10) . . . . ?
C34 C35 C36 O2 -177.6(8) . . . . ?
C2 C35 C36 O2 7.4(12) . . . . ?
C34 C35 C36 C37 -0.6(13) . . . . ?
C2 C35 C36 C37 -175.7(8) . . . . ?
C9 O2 C36 C35 -83.7(10) . . . . ?
C9 O2 C36 C37 99.2(10) . . . . ?
C35 C36 C37 C38 1.3(13) . . . . ?
O2 C36 C37 C38 178.3(8) . . . . ?
C35 C36 C37 C71 -179.8(8) . . . . ?
O2 C36 C37 C71 -2.8(12) . . . . ?
C34 C33 C38 O7 177.7(8) . . . . ?
C32 C33 C38 O7 -4.6(13) . . . . ?
C34 C33 C38 C37 1.7(14) . . . . ?
C32 C33 C38 C37 179.5(8) . . . . ?
C39 O7 C38 C33 81.2(11) . . . . ?
C39 O7 C38 C37 -102.6(9) . . . . ?
C36 C37 C38 C33 -1.9(13) . . . . ?
C71 C37 C38 C33 179.2(8) . . . . ?
C36 C37 C38 O7 -178.0(8) . . . . ?
C71 C37 C38 O7 3.1(12) . . . . ?
C26 O8 C39 O7 96.8(10) . . . . ?
C38 O7 C39 O8 -94.9(10) . . . . ?
C42 N1 C41 C7 -62.6(11) . . . . ?
C46 N1 C41 C7 63.4(11) . . . . ?
C6 C7 C41 N1 88.5(10) . . . . ?
C8 C7 C41 N1 -92.6(10) . . . . ?
C46 N1 C42 C43 167.3(8) . . . . ?
C41 N1 C42 C43 -65.7(11) . . . . ?
C44 O12 C43 O11 2.1(17) . . . . ?
C44 O12 C43 C42 -179.3(9) . . . . ?
N1 C42 C43 O11 -8.9(17) . . . . ?
N1 C42 C43 O12 172.6(8) . . . . ?
C43 O12 C44 C45 149.7(15) . . . . ?
C42 N1 C46 C47 -163.9(8) . . . . ?
C41 N1 C46 C47 68.2(11) . . . . ?
C48 O10 C47 O9 1.7(19) . . . . ?
C48 O10 C47 C46 -179.9(12) . . . . ?
N1 C46 C47 O9 -3.1(16) . . . . ?
N1 C46 C47 O10 178.6(9) . . . . ?
C47 O10 C48 C49 -150.3(17) . . . . ?
C52 N2 C51 C17 -63.1(12) . . . . ?
C56 N2 C51 C17 81.5(13) . . . . ?
C18 C17 C51 N2 -88.2(11) . . . . ?
C16 C17 C51 N2 95.8(11) . . . . ?
C56 N2 C52 C53 136.1(11) . . . . ?
C51 N2 C52 C53 -78.0(12) . . . . ?
C54 O14 C53 O13 -6.1(25) . . . . ?
C54 O14 C53 C52 -179.4(14) . . . . ?
N2 C52 C53 O13 4.4(23) . . . . ?
N2 C52 C53 O14 177.2(10) . . . . ?
C53 O14 C54 C55 -167.1(18) . . . . ?
C52 N2 C56 C57 64.2(15) . . . . ?
C51 N2 C56 C57 -80.7(16) . . . . ?
C58 O16 C57 O15 -3.2(24) . . . . ?
C58 O16 C57 C56 178.7(12) . . . . ?
N2 C56 C57 O15 172.4(13) . . . . ?
N2 C56 C57 O16 -9.5(20) . . . . ?
C57 O16 C58 C59 175.6(17) . . . . ?
C62 N3 C61 C27 -63.6(12) . . . . ?
C66 N3 C61 C27 64.7(12) . . . . ?
C26 C27 C61 N3 90.1(11) . . . . ?
C28 C27 C61 N3 -96.3(11) . . . . ?
C61 N3 C62 C63 -65.7(11) . . . . ?
C66 N3 C62 C63 165.1(8) . . . . ?
C64 O18 C63 O17 4.9(16) . . . . ?
C64 O18 C63 C62 -175.7(10) . . . . ?
N3 C62 C63 O17 -9.9(15) . . . . ?
N3 C62 C63 O18 170.7(8) . . . . ?
C63 O18 C64 C65 159.2(17) . . . . ?
C62 N3 C66 C67 -158.1(9) . . . . ?
C61 N3 C66 C67 70.8(11) . . . . ?
C68 O20 C67 O19 -16.3(23) . . . . ?
C68 O20 C67 C66 164.3(14) . . . . ?
N3 C66 C67 O19 -8.2(18) . . . . ?
N3 C66 C67 O20 171.1(10) . . . . ?
C67 O20 C68 C69 87.6(23) . . . . ?
C67 O20 C68 C69' -150.2(36) . . . . ?
C76 N4 C71 C37 81.9(12) . . . . ?
C72 N4 C71 C37 -67.1(12) . . . . ?
C36 C37 C71 N4 97.7(11) . . . . ?
C38 C37 C71 N4 -83.5(11) . . . . ?
C76 N4 C72 C73 135.9(10) . . . . ?
C71 N4 C72 C73 -74.4(12) . . . . ?
C74 O22 C73 O21 0.2(21) . . . . ?
C74 O22 C73 C72 178.8(11) . . . . ?
N4 C72 C73 O21 0.3(21) . . . . ?
N4 C72 C73 O22 -178.2(9) . . . . ?
C73 O22 C74 C75 -174.3(14) . . . . ?
C71 N4 C76 C77 -82.6(13) . . . . ?
C72 N4 C76 C77 66.2(14) . . . . ?
C78 O24 C77 O23 -7.1(18) . . . . ?
C78 O24 C77 C76 175.4(10) . . . . ?
N4 C76 C77 O23 172.9(11) . . . . ?
N4 C76 C77 O24 -9.5(16) . . . . ?
C77 O24 C78 C79 177.0(12) . . . . ?
