#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:20:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179408 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/05/4330504.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_4330504
loop_
_publ_author_name
'Alison R. Fout'
'Dianne J. Xiao'
'Qinliang Zhao'
'T. David Harris'
'Evan R. King'
'Emily V. Eames'
'Shao-Liang Zheng'
'Theodore A. Betley'
_publ_section_title
;
 Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A
 Structural, Spectroscopic, Magnetic, and Computational Investigation into
 the Correlation of Molecular and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10290
_journal_page_last               10299
_journal_paper_doi               10.1021/ic301278m
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C1076 H1176 Co48 N96 O9 P48'
_chemical_formula_weight         19912.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   28.5159(17)
_cell_length_b                   28.5159(17)
_cell_length_c                   28.5159(17)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.418
_cell_measurement_theta_min      2.250
_cell_volume                     23188(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker d8 goniometer with CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            75386
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             10392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3378
_refine_ls_number_reflns         47483
_refine_ls_number_restraints     1798
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                27972
_reflns_number_total             47483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301278m_si_003_07.cif
_cod_data_source_block           LPhCo3PMe2Ph3
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4330504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.91039(4) 0.34411(4) 0.31810(4) 0.0217(3) Uani 1 1 d . . .
Co2A Co 0.84404(4) 0.39510(4) 0.30267(4) 0.0212(3) Uani 1 1 d . . .
Co3A Co 0.89501(4) 0.41052(4) 0.36908(4) 0.0222(3) Uani 1 1 d . . .
P1A P 0.95866(9) 0.28689(9) 0.29287(9) 0.0282(6) Uani 1 1 d . . .
P2A P 0.78677(9) 0.42037(9) 0.25453(9) 0.0280(6) Uani 1 1 d . . .
P3A P 0.92027(9) 0.45886(9) 0.42626(9) 0.0282(6) Uani 1 1 d . . .
N1A N 0.8942(3) 0.3757(2) 0.2581(2) 0.0219(18) Uani 1 1 d . . .
N2A N 0.8759(3) 0.4549(3) 0.3192(3) 0.0229(18) Uani 1 1 d . . .
N3A N 0.9550(3) 0.3937(3) 0.3378(2) 0.0232(18) Uani 1 1 d . . .
N4A N 0.8406(3) 0.3214(3) 0.2974(3) 0.041(2) Uani 1 1 d . . .
N5A N 0.8204(3) 0.4156(3) 0.3724(3) 0.039(2) Uani 1 1 d . . .
N6A N 0.9156(3) 0.3409(3) 0.3922(3) 0.043(2) Uani 1 1 d . . .
C1A C 0.9770(3) 0.4768(3) 0.2359(3) 0.029(2) Uani 1 1 d . . .
H1AA H 1.0057 0.4596 0.2278 0.044 Uiso 1 1 calc R . .
H1AB H 0.9853 0.5055 0.2529 0.044 Uiso 1 1 calc R . .
H1AC H 0.9599 0.4849 0.2073 0.044 Uiso 1 1 calc R . .
C2A C 0.9461(3) 0.4460(3) 0.2671(3) 0.022(2) Uani 1 1 d . . .
C3A C 0.9267(3) 0.4085(3) 0.2361(3) 0.028(2) Uani 1 1 d . . .
H3AA H 0.9105 0.4236 0.2094 0.034 Uiso 1 1 calc R . .
H3AB H 0.9533 0.3903 0.2231 0.034 Uiso 1 1 calc R . .
C4A C 0.9078(3) 0.4776(3) 0.2862(3) 0.030(2) Uani 1 1 d . . .
H4AA H 0.9227 0.5046 0.3020 0.036 Uiso 1 1 calc R . .
H4AB H 0.8893 0.4899 0.2595 0.036 Uiso 1 1 calc R . .
C5A C 0.9771(3) 0.4273(3) 0.3053(3) 0.030(2) Uani 1 1 d . . .
H5AA H 1.0044 0.4119 0.2905 0.036 Uiso 1 1 calc R . .
H5AB H 0.9890 0.4542 0.3237 0.036 Uiso 1 1 calc R . .
C6A C 0.8756(2) 0.34242(18) 0.22749(19) 0.0287(14) Uani 1 1 d GU . .
C7A C 0.8850(2) 0.33819(19) 0.1799(2) 0.0305(14) Uani 1 1 d GU . .
H7A H 0.9053 0.3600 0.1649 0.037 Uiso 1 1 calc R . .
C8A C 0.8647(2) 0.3021(2) 0.15409(15) 0.0334(15) Uani 1 1 d GU . .
H8A H 0.8712 0.2992 0.1215 0.040 Uiso 1 1 calc R . .
C9A C 0.8350(2) 0.27029(18) 0.1760(2) 0.0333(15) Uani 1 1 d GU . .
H9A H 0.8211 0.2456 0.1584 0.040 Uiso 1 1 calc R . .
C10A C 0.8256(2) 0.27451(19) 0.2236(2) 0.0341(15) Uani 1 1 d GU . .
H10 H 0.8052 0.2527 0.2385 0.041 Uiso 1 1 calc R . .
C11A C 0.8458(2) 0.3106(2) 0.24937(15) 0.0305(14) Uani 1 1 d GU . .
C12A C 0.84261(19) 0.4857(2) 0.3373(2) 0.028(2) Uani 1 1 d G . .
C13A C 0.8381(2) 0.5333(2) 0.3279(2) 0.029(2) Uani 1 1 d G . .
H13 H 0.8598 0.5484 0.3075 0.035 Uiso 1 1 calc R . .
C14A C 0.8019(2) 0.55891(16) 0.3482(2) 0.043(3) Uani 1 1 d G . .
H14 H 0.7988 0.5914 0.3417 0.052 Uiso 1 1 calc R . .
C15A C 0.7702(2) 0.5369(2) 0.3780(2) 0.035(3) Uani 1 1 d G . .
H15 H 0.7455 0.5543 0.3918 0.042 Uiso 1 1 calc R . .
C16A C 0.7747(2) 0.4892(2) 0.3874(2) 0.040(3) Uani 1 1 d G . .
H16 H 0.7531 0.4742 0.4077 0.048 Uiso 1 1 calc R . .
C17A C 0.8109(2) 0.46369(16) 0.3671(2) 0.032(2) Uani 1 1 d G . .
C18A C 0.98578(19) 0.3755(2) 0.37092(18) 0.0280(14) Uani 1 1 d GU . .
C19A C 1.03338(19) 0.3850(2) 0.37543(19) 0.0294(14) Uani 1 1 d GU . .
H19 H 1.0484 0.4054 0.3538 0.035 Uiso 1 1 calc R . .
C20A C 1.05896(15) 0.3647(2) 0.4116(2) 0.0322(15) Uani 1 1 d GU . .
H20 H 1.0915 0.3712 0.4147 0.039 Uiso 1 1 calc R . .
C21A C 1.0370(2) 0.3349(2) 0.44325(18) 0.0341(15) Uani 1 1 d GU . .
H21 H 1.0544 0.3210 0.4680 0.041 Uiso 1 1 calc R . .
C22A C 0.9894(2) 0.3254(2) 0.43873(19) 0.0342(15) Uani 1 1 d GU . .
H22 H 0.9743 0.3050 0.4604 0.041 Uiso 1 1 calc R . .
C23A C 0.96377(15) 0.3457(2) 0.4026(2) 0.0303(14) Uani 1 1 d GU . .
C24A C 0.8084(3) 0.2879(3) 0.3195(3) 0.0570(19) Uani 1 1 d GU . .
C25A C 0.7614(3) 0.2884(3) 0.3067(3) 0.0586(19) Uani 1 1 d GU . .
H25 H 0.7506 0.3102 0.2838 0.070 Uiso 1 1 calc R . .
C26A C 0.7302(2) 0.2572(3) 0.3272(3) 0.0622(19) Uani 1 1 d GU . .
H26 H 0.6980 0.2576 0.3185 0.075 Uiso 1 1 calc R . .
C27A C 0.7460(3) 0.2253(3) 0.3606(3) 0.0645(19) Uani 1 1 d GU . .
H27 H 0.7246 0.2040 0.3746 0.077 Uiso 1 1 calc R . .
C28A C 0.7930(3) 0.2248(3) 0.3734(3) 0.0639(19) Uani 1 1 d GU . .
H28 H 0.8038 0.2030 0.3962 0.077 Uiso 1 1 calc R . .
C29A C 0.8242(2) 0.2561(3) 0.3528(3) 0.0618(19) Uani 1 1 d GU . .
H29 H 0.8564 0.2557 0.3616 0.074 Uiso 1 1 calc R . .
C30A C 0.7876(3) 0.3938(3) 0.4050(3) 0.060(2) Uani 1 1 d GU . .
C31A C 0.7555(3) 0.3608(3) 0.3889(2) 0.063(2) Uani 1 1 d GU . .
H31 H 0.7549 0.3524 0.3567 0.076 Uiso 1 1 calc R . .
C32A C 0.7242(3) 0.3402(3) 0.4201(3) 0.065(2) Uani 1 1 d GU . .
H32 H 0.7022 0.3176 0.4091 0.078 Uiso 1 1 calc R . .
C33A C 0.7250(3) 0.3525(3) 0.4672(3) 0.065(2) Uani 1 1 d GU . .
H33 H 0.7036 0.3383 0.4885 0.078 Uiso 1 1 calc R . .
C34A C 0.7571(3) 0.3855(3) 0.4833(2) 0.064(2) Uani 1 1 d GU . .
H34 H 0.7576 0.3939 0.5155 0.077 Uiso 1 1 calc R . .
C35A C 0.7884(3) 0.4061(3) 0.4521(3) 0.062(2) Uani 1 1 d GU . .
H35 H 0.8103 0.4287 0.4631 0.074 Uiso 1 1 calc R . .
C36A C 0.8939(3) 0.3083(3) 0.4253(3) 0.0595(19) Uani 1 1 d GU . .
C37A C 0.8608(3) 0.3243(2) 0.4573(3) 0.063(2) Uani 1 1 d GU . .
H37 H 0.8522 0.3565 0.4577 0.076 Uiso 1 1 calc R . .
C38A C 0.8403(3) 0.2932(3) 0.4887(3) 0.065(2) Uani 1 1 d GU . .
H38 H 0.8177 0.3041 0.5106 0.078 Uiso 1 1 calc R . .
C39A C 0.8528(3) 0.2461(3) 0.4881(3) 0.065(2) Uani 1 1 d GU . .
H39 H 0.8388 0.2249 0.5096 0.078 Uiso 1 1 calc R . .
C40A C 0.8859(3) 0.2301(2) 0.4561(3) 0.063(2) Uani 1 1 d GU . .
H40 H 0.8945 0.1979 0.4557 0.076 Uiso 1 1 calc R . .
C41A C 0.9065(3) 0.2612(3) 0.4247(3) 0.061(2) Uani 1 1 d GU . .
H41 H 0.9291 0.2503 0.4028 0.073 Uiso 1 1 calc R . .
C42A C 0.9327(4) 0.2349(3) 0.2677(4) 0.043(3) Uani 1 1 d . . .
H42A H 0.9156 0.2177 0.2921 0.064 Uiso 1 1 calc R . .
H42B H 0.9575 0.2149 0.2548 0.064 Uiso 1 1 calc R . .
H42C H 0.9110 0.2439 0.2427 0.064 Uiso 1 1 calc R . .
C43A C 0.9999(4) 0.2604(4) 0.3333(4) 0.041(3) Uani 1 1 d . . .
H43A H 1.0165 0.2851 0.3505 0.061 Uiso 1 1 calc R . .
H43B H 1.0225 0.2414 0.3158 0.061 Uiso 1 1 calc R . .
H43C H 0.9829 0.2404 0.3555 0.061 Uiso 1 1 calc R . .
C44A C 0.9987(2) 0.3061(2) 0.2460(2) 0.032(2) Uani 1 1 d G . .
C45A C 1.0385(2) 0.3314(2) 0.25869(19) 0.040(3) Uani 1 1 d G . .
H45 H 1.0451 0.3369 0.2909 0.048 Uiso 1 1 calc R . .
C46A C 1.0685(2) 0.3485(2) 0.2243(3) 0.057(4) Uani 1 1 d G . .
H46 H 1.0956 0.3658 0.2330 0.068 Uiso 1 1 calc R . .
C47A C 1.0588(3) 0.3405(3) 0.1773(2) 0.058(4) Uani 1 1 d G . .
H47 H 1.0793 0.3522 0.1538 0.070 Uiso 1 1 calc R . .
C48A C 1.0191(3) 0.3153(3) 0.16452(18) 0.051(3) Uani 1 1 d G . .
H48 H 1.0124 0.3098 0.1323 0.061 Uiso 1 1 calc R . .
C49A C 0.9890(2) 0.2981(2) 0.1989(2) 0.043(3) Uani 1 1 d G . .
H49 H 0.9619 0.2809 0.1902 0.052 Uiso 1 1 calc R . .
C50A C 0.7340(3) 0.4448(4) 0.2803(4) 0.042(3) Uani 1 1 d . . .
H50A H 0.7179 0.4206 0.2987 0.063 Uiso 1 1 calc R . .
H50B H 0.7132 0.4560 0.2554 0.063 Uiso 1 1 calc R . .
H50C H 0.7424 0.4711 0.3009 0.063 Uiso 1 1 calc R . .
C51A C 0.7604(4) 0.3800(4) 0.2128(3) 0.039(3) Uani 1 1 d . . .
H51A H 0.7851 0.3621 0.1970 0.058 Uiso 1 1 calc R . .
H51B H 0.7424 0.3977 0.1895 0.058 Uiso 1 1 calc R . .
H51C H 0.7394 0.3584 0.2295 0.058 Uiso 1 1 calc R . .
C52A C 0.8063(2) 0.4671(2) 0.2146(2) 0.029(2) Uani 1 1 d G . .
C53A C 0.8315(2) 0.45435(19) 0.1749(2) 0.042(3) Uani 1 1 d G . .
H53 H 0.8374 0.4222 0.1685 0.051 Uiso 1 1 calc R . .
C54A C 0.8481(3) 0.4886(3) 0.1445(2) 0.054(3) Uani 1 1 d G . .
H54 H 0.8653 0.4799 0.1173 0.065 Uiso 1 1 calc R . .
C55A C 0.8394(3) 0.5357(2) 0.1538(3) 0.058(4) Uani 1 1 d G . .
H55 H 0.8508 0.5591 0.1330 0.070 Uiso 1 1 calc R . .
C56A C 0.8142(3) 0.54848(17) 0.1935(3) 0.053(3) Uani 1 1 d G . .
H56 H 0.8083 0.5806 0.1998 0.063 Uiso 1 1 calc R . .
C57A C 0.7977(2) 0.5142(2) 0.2239(2) 0.039(3) Uani 1 1 d G . .
H57 H 0.7804 0.5229 0.2510 0.047 Uiso 1 1 calc R . .
C58A C 0.9447(4) 0.4326(4) 0.4790(4) 0.045(3) Uani 1 1 d . . .
H58A H 0.9208 0.4131 0.4941 0.067 Uiso 1 1 calc R . .
H58B H 0.9546 0.4574 0.5006 0.067 Uiso 1 1 calc R . .
H58C H 0.9718 0.4132 0.4706 0.067 Uiso 1 1 calc R . .
C59A C 0.8794(4) 0.5004(3) 0.4522(3) 0.037(3) Uani 1 1 d . . .
H59A H 0.8638 0.5182 0.4273 0.055 Uiso 1 1 calc R . .
H59B H 0.8965 0.5220 0.4727 0.055 Uiso 1 1 calc R . .
H59C H 0.8559 0.4834 0.4706 0.055 Uiso 1 1 calc R . .
C60A C 0.9670(2) 0.4990(2) 0.4068(2) 0.034(3) Uani 1 1 d G . .
C61A C 1.0141(2) 0.4893(2) 0.4149(2) 0.039(3) Uani 1 1 d G . .
H61 H 1.0227 0.4622 0.4322 0.046 Uiso 1 1 calc R . .
C62A C 1.04845(18) 0.5193(3) 0.3978(3) 0.057(3) Uani 1 1 d G . .
H62 H 1.0806 0.5126 0.4033 0.068 Uiso 1 1 calc R . .
C63A C 1.0358(2) 0.5589(3) 0.3724(3) 0.059(4) Uani 1 1 d G . .
H63 H 1.0593 0.5794 0.3607 0.071 Uiso 1 1 calc R . .
C64A C 0.9887(3) 0.5686(2) 0.3643(2) 0.052(3) Uani 1 1 d G . .
H64 H 0.9800 0.5958 0.3470 0.062 Uiso 1 1 calc R . .
C65A C 0.95431(19) 0.5387(2) 0.3815(2) 0.038(3) Uani 1 1 d G . .
H65 H 0.9221 0.5453 0.3759 0.046 Uiso 1 1 calc R . .
Co1B Co 0.86705(4) 0.41407(4) 0.89324(4) 0.0209(3) Uani 1 1 d . B .
Co2B Co 0.79894(4) 0.39315(4) 0.84611(4) 0.0207(3) Uani 1 1 d . B .
Co3B Co 0.81995(4) 0.34607(4) 0.91416(4) 0.0209(3) Uani 1 1 d . B .
P1B P 0.92412(9) 0.46713(9) 0.90724(9) 0.0268(6) Uani 1 1 d U . .
P2B P 0.74624(9) 0.40725(9) 0.78899(9) 0.0277(6) Uani 1 1 d . . .
P3B P 0.80588(9) 0.28887(9) 0.96698(9) 0.0277(6) Uani 1 1 d . . .
N1B N 0.8151(3) 0.4556(3) 0.8746(3) 0.030(2) Uani 1 1 d D . .
N2B N 0.7573(3) 0.3754(3) 0.8976(3) 0.028(2) Uani 1 1 d D . .
N3B N 0.8385(3) 0.3978(3) 0.9548(3) 0.0394(16) Uani 1 1 d D . .
N4B N 0.8595(3) 0.4141(3) 0.8125(3) 0.044(2) Uani 1 1 d D . .
N5B N 0.7984(3) 0.3129(3) 0.8530(3) 0.0394(16) Uani 1 1 d D . .
N6B N 0.9007(3) 0.3538(3) 0.9145(3) 0.044(2) Uani 1 1 d . . .
C1B C 0.7386(9) 0.4782(7) 0.9846(9) 0.053(3) Uani 0.65(4) 1 d PD A 1
H1BA H 0.7106 0.4914 0.9699 0.079 Uiso 0.65(4) 1 calc PR A 1
H1BB H 0.7590 0.5036 0.9953 0.079 Uiso 0.65(4) 1 calc PR A 1
H1BC H 0.7294 0.4588 1.0114 0.079 Uiso 0.65(4) 1 calc PR A 1
C1K C 0.7235(13) 0.4793(13) 0.9643(19) 0.053(3) Uani 0.35(4) 1 d PD A 2
H1KA H 0.7063 0.4636 0.9895 0.079 Uiso 0.35(4) 1 calc PR A 2
H1KB H 0.7023 0.4851 0.9378 0.079 Uiso 0.35(4) 1 calc PR A 2
H1KC H 0.7359 0.5093 0.9758 0.079 Uiso 0.35(4) 1 calc PR A 2
C2B C 0.7661(4) 0.4467(4) 0.9473(4) 0.053(3) Uani 1 1 d D . .
C3B C 0.7859(4) 0.4773(3) 0.9090(4) 0.042(3) Uani 1 1 d . A .
H3BA H 0.7593 0.4922 0.8924 0.050 Uiso 1 1 calc R . .
H3BB H 0.8042 0.5027 0.9239 0.050 Uiso 1 1 calc R . .
C4B C 0.7352(4) 0.4087(4) 0.9269(4) 0.044(3) Uani 1 1 d . A .
H4BA H 0.7201 0.3917 0.9531 0.053 Uiso 1 1 calc R . .
H4BB H 0.7099 0.4240 0.9086 0.053 Uiso 1 1 calc R . .
C5B C 0.8046(4) 0.4268(4) 0.9781(4) 0.043(3) Uani 1 1 d . A .
H5BA H 0.8214 0.4532 0.9931 0.051 Uiso 1 1 calc R . .
H5BB H 0.7899 0.4082 1.0034 0.051 Uiso 1 1 calc R . .
C6B C 0.8296(13) 0.4847(8) 0.8403(11) 0.0341(19) Uani 0.53(8) 1 d PGDU B 1
C7B C 0.8181(11) 0.5321(9) 0.8394(11) 0.035(2) Uani 0.53(8) 1 d PGU B 1
H7B H 0.8017 0.5457 0.8650 0.042 Uiso 0.53(8) 1 calc PR B 1
C8B C 0.8307(12) 0.5595(6) 0.8011(13) 0.036(2) Uani 0.53(8) 1 d PGU B 1
H8B H 0.8229 0.5918 0.8005 0.043 Uiso 0.53(8) 1 calc PR B 1
C9B C 0.8547(11) 0.5395(11) 0.7637(11) 0.036(2) Uani 0.53(8) 1 d PGU B 1
H9B H 0.8633 0.5582 0.7375 0.044 Uiso 0.53(8) 1 calc PR B 1
C10B C 0.8662(10) 0.4921(12) 0.7646(10) 0.037(2) Uani 0.53(8) 1 d PGU B 1
H10C H 0.8826 0.4784 0.7391 0.044 Uiso 0.53(8) 1 calc PR B 1
C11B C 0.8536(13) 0.4647(7) 0.8029(12) 0.0360(19) Uani 0.53(8) 1 d PGDU B 1
C6K C 0.8296(15) 0.4861(10) 0.8363(12) 0.0341(19) Uani 0.47(8) 1 d PGD B 2
C7K C 0.8233(12) 0.5340(9) 0.8295(13) 0.035(2) Uani 0.47(8) 1 d PG B 2
H7K H 0.8074 0.5521 0.8526 0.042 Uiso 0.47(8) 1 calc PR B 2
C8K C 0.8400(13) 0.5553(8) 0.7890(14) 0.036(2) Uani 0.47(8) 1 d PG B 2
H8K H 0.8357 0.5880 0.7844 0.043 Uiso 0.47(8) 1 calc PR B 2
C9K C 0.8632(12) 0.5288(13) 0.7553(11) 0.036(2) Uani 0.47(8) 1 d PG B 2
H9K H 0.8747 0.5433 0.7276 0.044 Uiso 0.47(8) 1 calc PR B 2
C10K C 0.8696(12) 0.4809(13) 0.7621(11) 0.037(2) Uani 0.47(8) 1 d PG B 2
H10D H 0.8854 0.4628 0.7391 0.044 Uiso 0.47(8) 1 calc PR B 2
C11K C 0.8528(15) 0.4596(8) 0.8026(13) 0.0360(19) Uani 0.47(8) 1 d PGD B 2
C12B C 0.7272(11) 0.3351(12) 0.8843(12) 0.036(2) Uani 0.36(7) 1 d PGDU B 1
C13B C 0.6788(10) 0.3301(13) 0.8867(14) 0.036(2) Uani 0.36(7) 1 d PGU B 1
H13A H 0.6602 0.3541 0.9003 0.043 Uiso 0.36(7) 1 calc PR B 1
C14B C 0.6575(8) 0.2899(14) 0.8691(19) 0.037(2) Uani 0.36(7) 1 d PGU B 1
H14A H 0.6244 0.2865 0.8708 0.045 Uiso 0.36(7) 1 calc PR B 1
C15B C 0.6846(15) 0.2547(12) 0.8492(14) 0.038(2) Uani 0.36(7) 1 d PGU B 1
H15A H 0.6701 0.2272 0.8372 0.045 Uiso 0.36(7) 1 calc PR B 1
C16B C 0.7331(15) 0.2596(12) 0.8468(11) 0.038(2) Uani 0.36(7) 1 d PGU B 1
H16A H 0.7516 0.2356 0.8331 0.045 Uiso 0.36(7) 1 calc PR B 1
C17B C 0.7544(9) 0.2998(14) 0.8643(15) 0.037(2) Uani 0.36(7) 1 d PGDU B 1
C12K C 0.7283(6) 0.3405(7) 0.8826(7) 0.036(2) Uani 0.64(7) 1 d PGD B 2
C13K C 0.6815(6) 0.3378(7) 0.8958(8) 0.036(2) Uani 0.64(7) 1 d PG B 2
H13B H 0.6677 0.3626 0.9133 0.043 Uiso 0.64(7) 1 calc PR B 2
C14K C 0.6548(4) 0.2989(8) 0.8835(11) 0.037(2) Uani 0.64(7) 1 d PG B 2
H14B H 0.6228 0.2971 0.8926 0.045 Uiso 0.64(7) 1 calc PR B 2
C15K C 0.6750(7) 0.2626(8) 0.8580(8) 0.038(2) Uani 0.64(7) 1 d PG B 2
H15B H 0.6568 0.2360 0.8495 0.045 Uiso 0.64(7) 1 calc PR B 2
C16K C 0.7219(9) 0.2653(7) 0.8447(5) 0.038(2) Uani 0.64(7) 1 d PG B 2
H16B H 0.7357 0.2405 0.8272 0.045 Uiso 0.64(7) 1 calc PR B 2
C17K C 0.7485(6) 0.3042(8) 0.8570(8) 0.037(2) Uani 0.64(7) 1 d PGD B 2
C18B C 0.8756(13) 0.381(2) 0.9857(15) 0.039(2) Uani 0.34(7) 1 d PGDU B 1
C19B C 0.8841(16) 0.3878(18) 1.0332(14) 0.039(2) Uani 0.34(7) 1 d PGU B 1
H19C H 0.8615 0.4034 1.0521 0.047 Uiso 0.34(7) 1 calc PR B 1
C20B C 0.9256(18) 0.3718(17) 1.0531(12) 0.039(2) Uani 0.34(7) 1 d PGU B 1
H20C H 0.9314 0.3764 1.0856 0.047 Uiso 0.34(7) 1 calc PR B 1
C21B C 0.9586(12) 0.3489(15) 1.0255(19) 0.038(2) Uani 0.34(7) 1 d PGU B 1
H21C H 0.9870 0.3379 1.0392 0.046 Uiso 0.34(7) 1 calc PR B 1
C22B C 0.9502(13) 0.3420(16) 0.9780(18) 0.038(2) Uani 0.34(7) 1 d PGU B 1
H22C H 0.9727 0.3264 0.9592 0.045 Uiso 0.34(7) 1 calc PR B 1
C23B C 0.9086(17) 0.358(2) 0.9581(11) 0.038(2) Uani 0.34(7) 1 d PGU B 1
C18K C 0.8745(7) 0.3840(11) 0.9848(7) 0.039(2) Uani 0.66(7) 1 d PGD B 2
C19K C 0.8756(8) 0.3943(10) 1.0324(7) 0.039(2) Uani 0.66(7) 1 d PG B 2
H19D H 0.8502 0.4107 1.0465 0.047 Uiso 0.66(7) 1 calc PR B 2
C20K C 0.9138(10) 0.3808(9) 1.0594(6) 0.039(2) Uani 0.66(7) 1 d PG B 2
H20D H 0.9146 0.3879 1.0919 0.047 Uiso 0.66(7) 1 calc PR B 2
C21K C 0.9510(7) 0.3569(8) 1.0388(9) 0.038(2) Uani 0.66(7) 1 d PG B 2
H21D H 0.9771 0.3477 1.0573 0.046 Uiso 0.66(7) 1 calc PR B 2
C22K C 0.9499(6) 0.3465(8) 0.9912(10) 0.038(2) Uani 0.66(7) 1 d PG B 2
H22D H 0.9753 0.3302 0.9771 0.045 Uiso 0.66(7) 1 calc PR B 2
C23K C 0.9116(8) 0.3600(11) 0.9642(6) 0.038(2) Uani 0.66(7) 1 d PG B 2
C24B C 0.8848(2) 0.3902(3) 0.7764(2) 0.0516(18) Uani 1 1 d GU B .
C25B C 0.86412(19) 0.3521(3) 0.7541(3) 0.0556(18) Uani 1 1 d GU . .
H25A H 0.8335 0.3422 0.7629 0.067 Uiso 1 1 calc R B .
C26B C 0.8883(2) 0.3284(2) 0.7190(3) 0.0568(18) Uani 1 1 d GU B .
H26A H 0.8742 0.3023 0.7038 0.068 Uiso 1 1 calc R . .
C27B C 0.9330(2) 0.3428(3) 0.7063(2) 0.0540(18) Uani 1 1 d GU . .
H27A H 0.9495 0.3266 0.6823 0.065 Uiso 1 1 calc R B .
C28B C 0.95368(19) 0.3809(3) 0.7286(3) 0.0517(18) Uani 1 1 d GU B .
H28A H 0.9843 0.3907 0.7198 0.062 Uiso 1 1 calc R . .
C29B C 0.9295(2) 0.4046(2) 0.7637(3) 0.0504(18) Uani 1 1 d GU . .
H29A H 0.9436 0.4306 0.7789 0.060 Uiso 1 1 calc R B .
C30B C 0.8227(3) 0.2767(2) 0.8284(2) 0.0525(18) Uani 1 1 d GU B .
C31B C 0.8084(2) 0.2636(3) 0.7837(2) 0.0518(18) Uani 1 1 d GU . .
H31A H 0.7822 0.2786 0.7695 0.062 Uiso 1 1 calc R B .
C32B C 0.8323(3) 0.2286(3) 0.7597(2) 0.0529(18) Uani 1 1 d GU B .
H32A H 0.8225 0.2196 0.7291 0.063 Uiso 1 1 calc R . .
C33B C 0.8706(3) 0.2066(2) 0.7804(2) 0.0549(18) Uani 1 1 d GU . .
H33A H 0.8869 0.1827 0.7640 0.066 Uiso 1 1 calc R B .
C34B C 0.8850(2) 0.2198(3) 0.8251(3) 0.0574(18) Uani 1 1 d GU B .
H34A H 0.9111 0.2048 0.8392 0.069 Uiso 1 1 calc R . .
C35B C 0.8610(3) 0.2548(3) 0.8491(2) 0.0551(18) Uani 1 1 d GU . .
H35A H 0.8709 0.2638 0.8796 0.066 Uiso 1 1 calc R B .
C36B C 0.9367(2) 0.3288(2) 0.8900(2) 0.0519(18) Uani 1 1 d GU B .
C37B C 0.9587(3) 0.3494(2) 0.8517(3) 0.0557(18) Uani 1 1 d GU . .
H37A H 0.9499 0.3800 0.8418 0.067 Uiso 1 1 calc R B .
C38B C 0.9936(3) 0.3252(2) 0.8277(2) 0.0567(18) Uani 1 1 d GU B .
H38A H 1.0087 0.3392 0.8015 0.068 Uiso 1 1 calc R . .
C39B C 1.0065(2) 0.2804(2) 0.8421(2) 0.0542(18) Uani 1 1 d GU . .
H39A H 1.0303 0.2639 0.8257 0.065 Uiso 1 1 calc R B .
C40B C 0.9844(3) 0.25983(19) 0.8804(3) 0.0523(18) Uani 1 1 d GU B .
H40A H 0.9932 0.2292 0.8902 0.063 Uiso 1 1 calc R . .
C41B C 0.9495(3) 0.2840(2) 0.9043(2) 0.0524(18) Uani 1 1 d GU . .
H41A H 0.9344 0.2700 0.9305 0.063 Uiso 1 1 calc R B .
C42B C 0.9473(4) 0.5008(4) 0.8593(4) 0.047(3) Uani 1 1 d U . .
H42G H 0.9617 0.4797 0.8364 0.071 Uiso 1 1 calc R . .
H42H H 0.9709 0.5228 0.8711 0.071 Uiso 1 1 calc R . .
H42I H 0.9218 0.5183 0.8443 0.071 Uiso 1 1 calc R . .
C43B C 0.9792(4) 0.4460(4) 0.9322(5) 0.053(3) Uani 1 1 d U . .
H43G H 0.9732 0.4324 0.9632 0.080 Uiso 1 1 calc R . .
H43H H 1.0012 0.4722 0.9353 0.080 Uiso 1 1 calc R . .
H43I H 0.9927 0.4220 0.9116 0.080 Uiso 1 1 calc R . .
C44B C 0.9084(2) 0.5128(2) 0.9491(2) 0.0372(16) Uani 1 1 d GU . .
C45B C 0.9131(2) 0.50365(19) 0.9967(2) 0.0411(16) Uani 1 1 d GU . .
H45C H 0.9248 0.4742 1.0070 0.049 Uiso 1 1 calc R . .
C46B C 0.9005(3) 0.5376(2) 1.02940(16) 0.0480(17) Uani 1 1 d GU . .
H46C H 0.9037 0.5313 1.0620 0.058 Uiso 1 1 calc R . .
C47B C 0.8833(3) 0.5806(2) 1.0144(2) 0.0515(17) Uani 1 1 d GU . .
H47C H 0.8747 0.6038 1.0368 0.062 Uiso 1 1 calc R . .
C48B C 0.8787(3) 0.58980(19) 0.9668(2) 0.0477(17) Uani 1 1 d GU . .
H48C H 0.8669 0.6192 0.9565 0.057 Uiso 1 1 calc R . .
C49B C 0.8912(3) 0.5559(2) 0.93409(17) 0.0409(16) Uani 1 1 d GU . .
H49C H 0.8881 0.5622 0.9015 0.049 Uiso 1 1 calc R . .
C50B C 0.7114(4) 0.3579(4) 0.7663(4) 0.046(2) Uani 1 1 d . . .
H50D H 0.7323 0.3350 0.7514 0.068 Uiso 1 1 calc R . .
H50E H 0.6888 0.3695 0.7431 0.068 Uiso 1 1 calc R . .
H50F H 0.6945 0.3429 0.7922 0.068 Uiso 1 1 calc R . .
C51B C 0.7672(4) 0.4314(4) 0.7343(3) 0.046(2) Uani 1 1 d . . .
H51D H 0.7814 0.4622 0.7400 0.068 Uiso 1 1 calc R . .
H51E H 0.7408 0.4349 0.7125 0.068 Uiso 1 1 calc R . .
H51F H 0.7906 0.4103 0.7206 0.068 Uiso 1 1 calc R . .
C52B C 0.7004(2) 0.4493(2) 0.8042(2) 0.0389(16) Uani 1 1 d GU . .
C53B C 0.70969(18) 0.4969(2) 0.7997(2) 0.0436(16) Uani 1 1 d GU . .
H53A H 0.7391 0.5070 0.7878 0.052 Uiso 1 1 calc R . .
C54B C 0.6760(2) 0.52966(17) 0.8126(3) 0.0485(17) Uani 1 1 d GU . .
H54A H 0.6824 0.5622 0.8095 0.058 Uiso 1 1 calc R . .
C55B C 0.6329(2) 0.5148(2) 0.8300(3) 0.0490(17) Uani 1 1 d GU . .
H55A H 0.6099 0.5372 0.8388 0.059 Uiso 1 1 calc R . .
C56B C 0.62359(18) 0.4672(2) 0.8345(2) 0.0466(17) Uani 1 1 d GU . .
H56A H 0.5942 0.4570 0.8463 0.056 Uiso 1 1 calc R . .
C57B C 0.6573(2) 0.43440(18) 0.8216(2) 0.0414(16) Uani 1 1 d GU . .
H57A H 0.6509 0.4019 0.8247 0.050 Uiso 1 1 calc R . .
C58B C 0.7816(4) 0.2337(4) 0.9462(4) 0.049(3) Uani 1 1 d . . .
H58D H 0.7493 0.2386 0.9355 0.073 Uiso 1 1 calc R . .
H58E H 0.7818 0.2107 0.9717 0.073 Uiso 1 1 calc R . .
H58F H 0.8006 0.2219 0.9201 0.073 Uiso 1 1 calc R . .
C59B C 0.8543(3) 0.2659(4) 1.0009(4) 0.042(3) Uani 1 1 d . . .
H59D H 0.8756 0.2486 0.9802 0.063 Uiso 1 1 calc R . .
H59E H 0.8423 0.2448 1.0252 0.063 Uiso 1 1 calc R . .
H59F H 0.8713 0.2918 1.0157 0.063 Uiso 1 1 calc R . .
C60B C 0.7638(2) 0.3040(2) 1.0125(2) 0.0395(16) Uani 1 1 d GU . .
C61B C 0.7161(2) 0.2993(2) 1.00352(19) 0.0440(16) Uani 1 1 d GU . .
H61A H 0.7058 0.2875 0.9741 0.053 Uiso 1 1 calc R . .
C62B C 0.68352(17) 0.3119(3) 1.0375(2) 0.0487(17) Uani 1 1 d GU . .
H62A H 0.6509 0.3086 1.0314 0.058 Uiso 1 1 calc R . .
C63B C 0.6986(2) 0.3291(3) 1.0806(2) 0.0499(17) Uani 1 1 d GU . .
H63A H 0.6764 0.3377 1.1038 0.060 Uiso 1 1 calc R . .
C64B C 0.7463(2) 0.3338(2) 1.08956(19) 0.0472(17) Uani 1 1 d GU . .
H64A H 0.7566 0.3456 1.1190 0.057 Uiso 1 1 calc R . .
C65B C 0.77887(18) 0.3212(2) 1.0555(2) 0.0425(16) Uani 1 1 d GU . .
H65A H 0.8115 0.3245 1.0617 0.051 Uiso 1 1 calc R . .
Co1C Co 0.56407(5) 0.59604(5) 0.16244(5) 0.0307(3) Uani 1 1 d . C .
Co2C Co 0.61705(5) 0.66257(5) 0.14903(5) 0.0305(3) Uani 1 1 d . C .
Co3C Co 0.55070(5) 0.64901(5) 0.09604(5) 0.0305(3) Uani 1 1 d . C .
P1C P 0.53487(11) 0.53723(10) 0.20667(10) 0.0390(7) Uani 1 1 d . . .
P2C P 0.67598(10) 0.70683(10) 0.17877(11) 0.0398(7) Uani 1 1 d . . .
P3C P 0.50627(10) 0.67835(11) 0.03720(10) 0.0400(7) Uani 1 1 d U . .
N1C N 0.5856(3) 0.6448(3) 0.2071(3) 0.031(2) Uani 1 1 d . C .
N2C N 0.5685(3) 0.7067(3) 0.1277(3) 0.032(2) Uani 1 1 d . C .
N3C N 0.5063(3) 0.6280(3) 0.1450(3) 0.033(2) Uani 1 1 d . C .
N4C N 0.6325(3) 0.5802(4) 0.1699(4) 0.069(2) Uani 1 1 d DU . .
N5C N 0.6325(4) 0.6696(4) 0.0808(3) 0.071(2) Uani 1 1 d DU . .
N6C N 0.5437(3) 0.5808(3) 0.0803(4) 0.065(2) Uani 1 1 d DU . .
C1C C 0.4844(4) 0.7292(4) 0.2293(4) 0.051(3) Uani 1 1 d . . .
H1CA H 0.4681 0.7099 0.2526 0.077 Uiso 1 1 calc R . .
H1CB H 0.4612 0.7452 0.2096 0.077 Uiso 1 1 calc R . .
H1CC H 0.5038 0.7525 0.2453 0.077 Uiso 1 1 calc R . .
C2C C 0.5148(4) 0.6986(4) 0.1992(4) 0.038(3) Uani 1 1 d . . .
C3C C 0.5540(3) 0.6790(4) 0.2297(3) 0.036(3) Uani 1 1 d . . .
H3CA H 0.5732 0.7055 0.2413 0.044 Uiso 1 1 calc R . .
H3CB H 0.5396 0.6637 0.2574 0.044 Uiso 1 1 calc R . .
C4C C 0.5347(4) 0.7302(3) 0.1595(4) 0.036(3) Uani 1 1 d . . .
H4CA H 0.5082 0.7421 0.1406 0.043 Uiso 1 1 calc R . .
H4CB H 0.5504 0.7576 0.1740 0.043 Uiso 1 1 calc R . .
C5C C 0.4833(4) 0.6598(3) 0.1777(4) 0.039(3) Uani 1 1 d . . .
H5CA H 0.4699 0.6410 0.2036 0.046 Uiso 1 1 calc R . .
H5CB H 0.4568 0.6751 0.1612 0.046 Uiso 1 1 calc R . .
C6C C 0.6182(2) 0.6243(2) 0.2369(2) 0.0441(17) Uani 1 1 d GU . .
C7C C 0.6260(2) 0.6367(2) 0.2834(2) 0.0466(17) Uani 1 1 d GU C .
H7C H 0.6079 0.6609 0.2974 0.056 Uiso 1 1 calc R . .
C8C C 0.6603(3) 0.6138(3) 0.30933(18) 0.0496(17) Uani 1 1 d GU C .
H8C H 0.6656 0.6223 0.3411 0.059 Uiso 1 1 calc R . .
C9C C 0.6868(2) 0.5784(2) 0.2888(2) 0.0501(17) Uani 1 1 d GU C .
H9C H 0.7103 0.5628 0.3066 0.060 Uiso 1 1 calc R . .
C10C C 0.6790(2) 0.5659(2) 0.2424(2) 0.0484(17) Uani 1 1 d GU C .
H10G H 0.6972 0.5417 0.2283 0.058 Uiso 1 1 calc R . .
C11C C 0.6447(3) 0.5889(3) 0.21638(18) 0.0458(17) Uani 1 1 d GU C .
C12C C 0.5882(2) 0.7370(2) 0.0946(2) 0.0456(17) Uani 1 1 d GU . .
C13C C 0.5758(2) 0.7835(2) 0.0870(2) 0.0474(17) Uani 1 1 d GU D .
H13D H 0.5514 0.7974 0.1051 0.057 Uiso 1 1 calc R . .
C14C C 0.5990(3) 0.80973(18) 0.0532(3) 0.0499(17) Uani 1 1 d GU D .
H14D H 0.5905 0.8415 0.0480 0.060 Uiso 1 1 calc R . .
C15C C 0.6347(2) 0.7894(2) 0.0268(2) 0.0512(18) Uani 1 1 d GU D .
H15D H 0.6505 0.8074 0.0037 0.061 Uiso 1 1 calc R . .
C16C C 0.6471(2) 0.7429(2) 0.0343(2) 0.0503(17) Uani 1 1 d GU D .
H16D H 0.6714 0.7290 0.0163 0.060 Uiso 1 1 calc R . .
C17C C 0.6239(3) 0.71667(18) 0.0682(3) 0.0475(17) Uani 1 1 d GU D .
C18C C 0.4761(2) 0.5946(2) 0.1247(2) 0.039(3) Uani 1 1 d G . .
C19C C 0.4295(2) 0.5871(2) 0.1368(2) 0.042(3) Uani 1 1 d G D .
H19H H 0.4155 0.6052 0.1610 0.051 Uiso 1 1 calc R . .
C20C C 0.40346(19) 0.5531(3) 0.1136(3) 0.061(4) Uani 1 1 d G D .
H20H H 0.3716 0.5479 0.1219 0.073 Uiso 1 1 calc R . .
C21C C 0.4240(3) 0.5266(2) 0.0782(3) 0.058(4) Uani 1 1 d G D .
H21H H 0.4062 0.5034 0.0623 0.069 Uiso 1 1 calc R . .
C22C C 0.4706(3) 0.5341(2) 0.0660(2) 0.057(4) Uani 1 1 d G D .
H22H H 0.4846 0.5160 0.0418 0.068 Uiso 1 1 calc R . .
C23C C 0.49666(19) 0.5681(3) 0.0893(3) 0.045(3) Uani 1 1 d G D .
C24C C 0.6513(8) 0.5371(8) 0.1488(7) 0.071(2) Uani 0.55(4) 1 d PGDU C 1
C25C C 0.6993(9) 0.5375(7) 0.1404(8) 0.072(3) Uani 0.55(4) 1 d PGU C 1
H25D H 0.7174 0.5643 0.1486 0.086 Uiso 0.55(4) 1 calc PR C 1
C26C C 0.7209(7) 0.4988(8) 0.1201(8) 0.074(3) Uani 0.55(4) 1 d PGU C 1
H26D H 0.7537 0.4991 0.1144 0.089 Uiso 0.55(4) 1 calc PR C 1
C27C C 0.6944(8) 0.4596(7) 0.1082(7) 0.076(3) Uani 0.55(4) 1 d PGU C 1
H27D H 0.7092 0.4332 0.0943 0.091 Uiso 0.55(4) 1 calc PR C 1
C28C C 0.6464(8) 0.4592(9) 0.1165(10) 0.076(3) Uani 0.55(4) 1 d PGU C 1
H28D H 0.6284 0.4324 0.1083 0.091 Uiso 0.55(4) 1 calc PR C 1
C29C C 0.6248(6) 0.4979(11) 0.1368(10) 0.074(3) Uani 0.55(4) 1 d PGU C 1
H29D H 0.5920 0.4976 0.1425 0.089 Uiso 0.55(4) 1 calc PR C 1
C24L C 0.6584(9) 0.5455(9) 0.1452(8) 0.071(2) Uani 0.45(4) 1 d PGD C 2
C25L C 0.7060(9) 0.5362(9) 0.1503(11) 0.072(3) Uani 0.45(4) 1 d PG C 2
H25E H 0.7252 0.5570 0.1677 0.086 Uiso 0.45(4) 1 calc PR C 2
C26L C 0.7253(7) 0.4964(10) 0.1299(11) 0.074(3) Uani 0.45(4) 1 d PG C 2
H26E H 0.7579 0.4900 0.1333 0.089 Uiso 0.45(4) 1 calc PR C 2
C27L C 0.6971(10) 0.4659(8) 0.1044(9) 0.076(3) Uani 0.45(4) 1 d PG C 2
H27E H 0.7104 0.4386 0.0904 0.091 Uiso 0.45(4) 1 calc PR C 2
C28L C 0.6496(9) 0.4751(12) 0.0993(12) 0.076(3) Uani 0.45(4) 1 d PG C 2
H28E H 0.6303 0.4543 0.0818 0.091 Uiso 0.45(4) 1 calc PR C 2
C29L C 0.6302(8) 0.5149(13) 0.1197(12) 0.074(3) Uani 0.45(4) 1 d PG C 2
H29E H 0.5977 0.5213 0.1162 0.089 Uiso 0.45(4) 1 calc PR C 2
C30C C 0.6754(6) 0.6479(6) 0.0617(7) 0.071(2) Uani 0.57(4) 1 d PGDU D 1
C31C C 0.7153(9) 0.6357(9) 0.0868(5) 0.073(3) Uani 0.57(4) 1 d PGU D 1
H31D H 0.7166 0.6408 0.1197 0.088 Uiso 0.57(4) 1 calc PR D 1
C32C C 0.7535(7) 0.6160(9) 0.0638(7) 0.074(3) Uani 0.57(4) 1 d PGU D 1
H32D H 0.7808 0.6076 0.0809 0.089 Uiso 0.57(4) 1 calc PR D 1
C33C C 0.7517(6) 0.6085(7) 0.0156(7) 0.075(3) Uani 0.57(4) 1 d PGU D 1
H33D H 0.7778 0.5950 -0.0001 0.090 Uiso 0.57(4) 1 calc PR D 1
C34C C 0.7118(8) 0.6207(7) -0.0095(5) 0.074(3) Uani 0.57(4) 1 d PGU D 1
H34D H 0.7105 0.6155 -0.0424 0.088 Uiso 0.57(4) 1 calc PR D 1
C35C C 0.6736(6) 0.6404(8) 0.0135(8) 0.072(3) Uani 0.57(4) 1 d PGU D 1
H35D H 0.6463 0.6488 -0.0036 0.087 Uiso 0.57(4) 1 calc PR D 1
C30L C 0.6689(8) 0.6459(8) 0.0549(9) 0.071(2) Uani 0.43(4) 1 d PGD D 2
C31L C 0.6977(13) 0.6200(11) 0.0845(7) 0.073(3) Uani 0.43(4) 1 d PG D 2
H31E H 0.6898 0.6167 0.1167 0.088 Uiso 0.43(4) 1 calc PR D 2
C32L C 0.7380(12) 0.5989(12) 0.0670(8) 0.074(3) Uani 0.43(4) 1 d PG D 2
H32E H 0.7576 0.5812 0.0873 0.089 Uiso 0.43(4) 1 calc PR D 2
C33L C 0.7495(8) 0.6037(9) 0.0199(9) 0.075(3) Uani 0.43(4) 1 d PG D 2
H33E H 0.7771 0.5893 0.0080 0.090 Uiso 0.43(4) 1 calc PR D 2
C34L C 0.7208(10) 0.6296(10) -0.0097(7) 0.074(3) Uani 0.43(4) 1 d PG D 2
H34E H 0.7287 0.6329 -0.0419 0.088 Uiso 0.43(4) 1 calc PR D 2
C35L C 0.6805(9) 0.6507(11) 0.0078(8) 0.072(3) Uani 0.43(4) 1 d PG D 2
H35E H 0.6608 0.6684 -0.0125 0.087 Uiso 0.43(4) 1 calc PR D 2
C36C C 0.5639(6) 0.5606(7) 0.0367(7) 0.067(2) Uani 0.55(3) 1 d PGDU D 1
C37C C 0.5758(9) 0.5866(5) -0.0027(9) 0.069(2) Uani 0.55(3) 1 d PGU D 1
H37D H 0.5694 0.6193 -0.0037 0.083 Uiso 0.55(3) 1 calc PR D 1
C38C C 0.5971(8) 0.5649(7) -0.0408(7) 0.070(2) Uani 0.55(3) 1 d PGU D 1
H38D H 0.6052 0.5827 -0.0678 0.084 Uiso 0.55(3) 1 calc PR D 1
C39C C 0.6065(6) 0.5171(7) -0.0394(6) 0.070(2) Uani 0.55(3) 1 d PGU D 1
H39D H 0.6211 0.5022 -0.0655 0.084 Uiso 0.55(3) 1 calc PR D 1
C40C C 0.5946(8) 0.4910(6) 0.0000(8) 0.068(2) Uani 0.55(3) 1 d PGU D 1
H40D H 0.6010 0.4583 0.0009 0.082 Uiso 0.55(3) 1 calc PR D 1
C41C C 0.5733(7) 0.5127(8) 0.0381(6) 0.067(2) Uani 0.55(3) 1 d PGU D 1
H41D H 0.5652 0.4949 0.0650 0.080 Uiso 0.55(3) 1 calc PR D 1
C36L C 0.5689(8) 0.5556(9) 0.0449(8) 0.067(2) Uani 0.45(3) 1 d PGD D 2
C37L C 0.5945(10) 0.5845(6) 0.0151(11) 0.069(2) Uani 0.45(3) 1 d PG D 2
H37E H 0.5984 0.6167 0.0225 0.083 Uiso 0.45(3) 1 calc PR D 2
C38L C 0.6144(10) 0.5662(8) -0.0254(10) 0.070(2) Uani 0.45(3) 1 d PG D 2
H38E H 0.6319 0.5859 -0.0458 0.084 Uiso 0.45(3) 1 calc PR D 2
C39L C 0.6087(8) 0.5190(9) -0.0362(7) 0.070(2) Uani 0.45(3) 1 d PG D 2
H39E H 0.6224 0.5064 -0.0639 0.084 Uiso 0.45(3) 1 calc PR D 2
C40L C 0.5831(10) 0.4901(7) -0.0064(9) 0.068(2) Uani 0.45(3) 1 d PG D 2
H40E H 0.5792 0.4578 -0.0138 0.082 Uiso 0.45(3) 1 calc PR D 2
C41L C 0.5632(9) 0.5084(8) 0.0341(8) 0.067(2) Uani 0.45(3) 1 d PG D 2
H41E H 0.5457 0.4886 0.0544 0.080 Uiso 0.45(3) 1 calc PR D 2
C42C C 0.5783(4) 0.5046(4) 0.2427(4) 0.051(3) Uani 1 1 d . . .
H42P H 0.5993 0.4869 0.2221 0.076 Uiso 1 1 calc R . .
H42Q H 0.5618 0.4829 0.2636 0.076 Uiso 1 1 calc R . .
H42R H 0.5966 0.5268 0.2614 0.076 Uiso 1 1 calc R . .
C43C C 0.5022(4) 0.4889(4) 0.1776(4) 0.054(3) Uani 1 1 d . . .
H43P H 0.4750 0.5017 0.1612 0.081 Uiso 1 1 calc R . .
H43Q H 0.4917 0.4663 0.2013 0.081 Uiso 1 1 calc R . .
H43R H 0.5228 0.4731 0.1551 0.081 Uiso 1 1 calc R . .
C44C C 0.4918(2) 0.5563(2) 0.2523(2) 0.040(3) Uani 1 1 d G . .
C45C C 0.4438(3) 0.5506(3) 0.2460(2) 0.050(3) Uani 1 1 d G . .
H45F H 0.4323 0.5348 0.2189 0.060 Uiso 1 1 calc R . .
C46C C 0.4126(2) 0.5678(3) 0.2792(3) 0.067(4) Uani 1 1 d G . .
H46F H 0.3798 0.5639 0.2749 0.080 Uiso 1 1 calc R . .
C47C C 0.4294(3) 0.5908(3) 0.3188(3) 0.068(4) Uani 1 1 d G . .
H47F H 0.4080 0.6026 0.3415 0.082 Uiso 1 1 calc R . .
C48C C 0.4774(3) 0.5966(3) 0.3251(2) 0.058(4) Uani 1 1 d G . .
H48F H 0.4888 0.6123 0.3521 0.069 Uiso 1 1 calc R . .
C49C C 0.5086(2) 0.5793(3) 0.2918(3) 0.052(3) Uani 1 1 d G . .
H49F H 0.5414 0.5833 0.2962 0.063 Uiso 1 1 calc R . .
C50C C 0.7087(4) 0.7422(4) 0.1356(4) 0.054(3) Uani 1 1 d . . .
H50J H 0.7246 0.7213 0.1135 0.081 Uiso 1 1 calc R . .
H50K H 0.7319 0.7615 0.1519 0.081 Uiso 1 1 calc R . .
H50L H 0.6868 0.7625 0.1186 0.081 Uiso 1 1 calc R . .
C51C C 0.7246(4) 0.6779(4) 0.2113(4) 0.055(3) Uani 1 1 d . . .
H51J H 0.7116 0.6597 0.2374 0.083 Uiso 1 1 calc R . .
H51K H 0.7460 0.7018 0.2236 0.083 Uiso 1 1 calc R . .
H51L H 0.7417 0.6570 0.1901 0.083 Uiso 1 1 calc R . .
C52C C 0.6573(3) 0.7522(2) 0.2211(2) 0.0475(17) Uani 1 1 d GU . .
C53C C 0.6636(3) 0.7459(2) 0.2690(2) 0.0514(17) Uani 1 1 d GU . .
H53C H 0.6796 0.7190 0.2803 0.062 Uiso 1 1 calc R . .
C54C C 0.6464(3) 0.7791(3) 0.30041(18) 0.0549(18) Uani 1 1 d GU . .
H54C H 0.6507 0.7748 0.3332 0.066 Uiso 1 1 calc R . .
C55C C 0.6230(3) 0.8185(2) 0.2839(2) 0.0560(18) Uani 1 1 d GU . .
H55C H 0.6113 0.8411 0.3053 0.067 Uiso 1 1 calc R . .
C56C C 0.6167(3) 0.8248(2) 0.2359(3) 0.0522(17) Uani 1 1 d GU . .
H56C H 0.6007 0.8517 0.2246 0.063 Uiso 1 1 calc R . .
C57C C 0.6339(3) 0.7917(2) 0.20456(18) 0.0487(17) Uani 1 1 d GU . .
H57C H 0.6296 0.7959 0.1718 0.058 Uiso 1 1 calc R . .
C58C C 0.5350(4) 0.7106(4) -0.0113(4) 0.058(3) Uani 1 1 d U . .
H58J H 0.5545 0.7358 0.0017 0.088 Uiso 1 1 calc R . .
H58K H 0.5111 0.7241 -0.0319 0.088 Uiso 1 1 calc R . .
H58L H 0.5548 0.6890 -0.0293 0.088 Uiso 1 1 calc R . .
C59C C 0.4709(4) 0.6346(5) 0.0038(4) 0.062(3) Uani 1 1 d U . .
H59J H 0.4919 0.6135 -0.0133 0.093 Uiso 1 1 calc R . .
H59K H 0.4505 0.6509 -0.0184 0.093 Uiso 1 1 calc R . .
H59L H 0.4516 0.6163 0.0257 0.093 Uiso 1 1 calc R . .
C60C C 0.4610(2) 0.7208(2) 0.0563(3) 0.0480(17) Uani 1 1 d GU . .
C61C C 0.4675(2) 0.7687(2) 0.0502(3) 0.0515(18) Uani 1 1 d GU . .
H61C H 0.4946 0.7800 0.0345 0.062 Uiso 1 1 calc R . .
C62C C 0.4344(3) 0.80019(18) 0.0673(3) 0.0542(18) Uani 1 1 d GU . .
H62C H 0.4389 0.8329 0.0632 0.065 Uiso 1 1 calc R . .
C63C C 0.3948(2) 0.7837(2) 0.0904(3) 0.0558(18) Uani 1 1 d GU . .
H63C H 0.3722 0.8052 0.1021 0.067 Uiso 1 1 calc R . .
C64C C 0.3882(2) 0.7358(3) 0.0964(3) 0.0528(18) Uani 1 1 d GU . .
H64C H 0.3611 0.7246 0.1122 0.063 Uiso 1 1 calc R . .
C65C C 0.4213(3) 0.70434(18) 0.0793(3) 0.0500(18) Uani 1 1 d GU . .
H65C H 0.4168 0.6716 0.0834 0.060 Uiso 1 1 calc R . .
Co1D Co 0.66008(4) 0.12132(4) 0.13727(4) 0.0202(3) Uani 1 1 d . E .
Co2D Co 0.59163(4) 0.07589(4) 0.16017(4) 0.0206(3) Uani 1 1 d . E .
Co3D Co 0.63720(4) 0.05297(4) 0.09177(4) 0.0206(3) Uani 1 1 d . E .
P1D P 0.71461(8) 0.17748(9) 0.14958(9) 0.0238(6) Uani 1 1 d . . .
P2D P 0.53573(9) 0.06357(9) 0.21470(8) 0.0234(6) Uani 1 1 d . . .
P3D P 0.64945(8) -0.00163(8) 0.03576(8) 0.0224(6) Uani 1 1 d . . .
N1D N 0.6443(3) 0.0946(3) 0.1998(3) 0.0284(19) Uani 1 1 d . E .
N2D N 0.6182(3) 0.0130(3) 0.1442(3) 0.0266(19) Uani 1 1 d . E .
N3D N 0.6999(3) 0.0690(3) 0.1186(3) 0.032(2) Uani 1 1 d . E .
N4D N 0.6017(3) 0.1570(3) 0.1594(3) 0.0392(18) Uani 1 1 d DU . .
N5D N 0.5564(3) 0.0537(3) 0.1015(3) 0.0410(18) Uani 1 1 d DU . .
N6D N 0.6593(3) 0.1120(3) 0.0561(3) 0.0410(18) Uani 1 1 d DU . .
C1D C 0.7238(4) -0.0108(4) 0.2240(4) 0.060(4) Uani 1 1 d . . .
H1DA H 0.7490 0.0084 0.2374 0.090 Uiso 1 1 calc R . .
H1DB H 0.7375 -0.0361 0.2053 0.090 Uiso 1 1 calc R . .
H1DC H 0.7049 -0.0242 0.2494 0.090 Uiso 1 1 calc R . .
C2D C 0.6920(3) 0.0203(4) 0.1923(3) 0.031(2) Uani 1 1 d . . .
C3D C 0.6737(3) 0.0598(3) 0.2226(3) 0.030(2) Uani 1 1 d . . .
H3DA H 0.6555 0.0458 0.2486 0.036 Uiso 1 1 calc R . .
H3DB H 0.7009 0.0762 0.2365 0.036 Uiso 1 1 calc R . .
C4D C 0.6528(3) -0.0097(3) 0.1738(4) 0.032(2) Uani 1 1 d . . .
H4DA H 0.6668 -0.0359 0.1558 0.038 Uiso 1 1 calc R . .
H4DB H 0.6362 -0.0236 0.2010 0.038 Uiso 1 1 calc R . .
C5D C 0.7230(3) 0.0393(3) 0.1536(3) 0.032(2) Uani 1 1 d . . .
H5DA H 0.7486 0.0577 0.1682 0.038 Uiso 1 1 calc R . .
H5DB H 0.7376 0.0124 0.1372 0.038 Uiso 1 1 calc R . .
C6D C 0.6316(2) 0.13118(19) 0.2303(2) 0.028(2) Uani 1 1 d G . .
C7D C 0.6419(2) 0.1348(2) 0.2778(2) 0.039(3) Uani 1 1 d G E .
H7D H 0.6577 0.1100 0.2934 0.047 Uiso 1 1 calc R . .
C8D C 0.6289(2) 0.1748(3) 0.30256(17) 0.041(3) Uani 1 1 d G E .
H8D H 0.6359 0.1773 0.3350 0.049 Uiso 1 1 calc R . .
C9D C 0.6057(2) 0.2111(2) 0.2798(2) 0.049(3) Uani 1 1 d G E .
H9D H 0.5968 0.2384 0.2967 0.059 Uiso 1 1 calc R . .
C10D C 0.5954(2) 0.2074(2) 0.2323(2) 0.040(3) Uani 1 1 d G E .
H10F H 0.5796 0.2323 0.2167 0.048 Uiso 1 1 calc R . .
C11D C 0.6084(2) 0.1675(2) 0.20753(17) 0.033(3) Uani 1 1 d G E .
C12D C 0.58176(19) -0.0172(2) 0.1318(2) 0.0345(15) Uani 1 1 d GU . .
C13D C 0.5780(2) -0.0647(2) 0.1421(2) 0.0390(15) Uani 1 1 d GU E .
H13C H 0.6027 -0.0802 0.1581 0.047 Uiso 1 1 calc R . .
C14D C 0.5381(2) -0.08941(16) 0.1289(2) 0.0409(16) Uani 1 1 d GU E .
H14C H 0.5356 -0.1219 0.1360 0.049 Uiso 1 1 calc R . .
C15D C 0.50198(19) -0.0667(2) 0.1054(2) 0.0408(16) Uani 1 1 d GU E .
H15C H 0.4747 -0.0836 0.0964 0.049 Uiso 1 1 calc R . .
C16D C 0.5057(2) -0.0192(2) 0.0951(2) 0.0385(15) Uani 1 1 d GU E .
H16C H 0.4810 -0.0036 0.0791 0.046 Uiso 1 1 calc R . .
C17D C 0.5456(2) 0.00558(16) 0.1083(2) 0.0359(15) Uani 1 1 d GU E .
C18D C 0.7300(2) 0.0811(2) 0.08220(19) 0.025(2) Uani 1 1 d G . .
C19D C 0.7776(2) 0.0712(2) 0.0787(2) 0.039(3) Uani 1 1 d G E .
H19G H 0.7932 0.0554 0.1036 0.046 Uiso 1 1 calc R . .
C20D C 0.80238(17) 0.0843(2) 0.0388(3) 0.041(3) Uani 1 1 d G E .
H20G H 0.8349 0.0775 0.0364 0.050 Uiso 1 1 calc R . .
C21D C 0.7795(2) 0.1073(2) 0.0024(2) 0.045(3) Uani 1 1 d G E .
H21G H 0.7965 0.1163 -0.0248 0.054 Uiso 1 1 calc R . .
C22D C 0.7319(2) 0.1172(2) 0.0059(2) 0.044(3) Uani 1 1 d G E .
H22G H 0.7163 0.1330 -0.0189 0.053 Uiso 1 1 calc R . .
C23D C 0.70719(17) 0.1041(2) 0.0458(2) 0.037(3) Uani 1 1 d G E .
C24D C 0.5775(7) 0.1963(8) 0.1347(7) 0.0372(18) Uani 0.61(6) 1 d PGDU E 1
C25D C 0.5332(7) 0.2076(8) 0.1518(7) 0.0372(18) Uani 0.61(6) 1 d PGU E 1
H25B H 0.5210 0.1914 0.1782 0.045 Uiso 0.61(6) 1 calc PR E 1
C26D C 0.5070(5) 0.2425(8) 0.1302(8) 0.0357(19) Uani 0.61(6) 1 d PGU E 1
H26B H 0.4768 0.2502 0.1419 0.043 Uiso 0.61(6) 1 calc PR E 1
C27D C 0.5250(6) 0.2661(7) 0.0916(8) 0.036(2) Uani 0.61(6) 1 d PGU E 1
H27B H 0.5070 0.2900 0.0768 0.043 Uiso 0.61(6) 1 calc PR E 1
C28D C 0.5692(5) 0.2548(10) 0.0745(7) 0.037(2) Uani 0.61(6) 1 d PGU E 1
H28B H 0.5815 0.2710 0.0481 0.045 Uiso 0.61(6) 1 calc PR E 1
C29D C 0.5955(4) 0.2199(11) 0.0961(6) 0.037(2) Uani 0.61(6) 1 d PGU E 1
H29B H 0.6257 0.2122 0.0844 0.044 Uiso 0.61(6) 1 calc PR E 1
C24M C 0.5704(10) 0.1880(12) 0.1336(10) 0.0372(18) Uani 0.39(6) 1 d PGD E 2
C25M C 0.5288(10) 0.2084(13) 0.1486(10) 0.0372(18) Uani 0.39(6) 1 d PG E 2
H25C H 0.5142 0.1978 0.1766 0.045 Uiso 0.39(6) 1 calc PR E 2
C26M C 0.5086(10) 0.2445(13) 0.1227(11) 0.0357(19) Uani 0.39(6) 1 d PG E 2
H26C H 0.4802 0.2584 0.1330 0.043 Uiso 0.39(6) 1 calc PR E 2
C27M C 0.5300(11) 0.2600(11) 0.0818(11) 0.036(2) Uani 0.39(6) 1 d PG E 2
H27C H 0.5162 0.2846 0.0641 0.043 Uiso 0.39(6) 1 calc PR E 2
C28M C 0.5717(9) 0.2396(17) 0.0668(9) 0.037(2) Uani 0.39(6) 1 d PG E 2
H28C H 0.5863 0.2502 0.0388 0.045 Uiso 0.39(6) 1 calc PR E 2
C29M C 0.5919(7) 0.2036(17) 0.0927(10) 0.037(2) Uani 0.39(6) 1 d PG E 2
H29C H 0.6203 0.1896 0.0824 0.044 Uiso 0.39(6) 1 calc PR E 2
C30D C 0.5169(9) 0.0796(8) 0.0785(9) 0.0390(17) Uani 0.55(9) 1 d PGDU E 1
C31D C 0.5064(9) 0.0619(8) 0.0343(9) 0.0393(18) Uani 0.55(9) 1 d PGU E 1
H31B H 0.5231 0.0357 0.0225 0.047 Uiso 0.55(9) 1 calc PR E 1
C32D C 0.4715(10) 0.0827(10) 0.0074(6) 0.0394(19) Uani 0.55(9) 1 d PGU E 1
H32B H 0.4643 0.0706 -0.0228 0.047 Uiso 0.55(9) 1 calc PR E 1
C33D C 0.4470(8) 0.1211(11) 0.0247(7) 0.038(2) Uani 0.55(9) 1 d PGU E 1
H33B H 0.4231 0.1353 0.0063 0.046 Uiso 0.55(9) 1 calc PR E 1
C34D C 0.4575(14) 0.1388(9) 0.0689(7) 0.039(2) Uani 0.55(9) 1 d PGU E 1
H34B H 0.4408 0.1651 0.0807 0.047 Uiso 0.55(9) 1 calc PR E 1
C35D C 0.4924(15) 0.1180(7) 0.0958(6) 0.038(2) Uani 0.55(9) 1 d PGU E 1
H35B H 0.4996 0.1301 0.1260 0.046 Uiso 0.55(9) 1 calc PR E 1
C30M C 0.5232(11) 0.0781(9) 0.0708(10) 0.0390(17) Uani 0.45(9) 1 d PGD E 2
C31M C 0.5035(12) 0.0629(9) 0.0289(9) 0.0393(18) Uani 0.45(9) 1 d PG E 2
H31C H 0.5144 0.0348 0.0146 0.047 Uiso 0.45(9) 1 calc PR E 2
C32M C 0.4679(11) 0.0887(11) 0.0079(9) 0.0394(19) Uani 0.45(9) 1 d PG E 2
H32C H 0.4545 0.0782 -0.0208 0.047 Uiso 0.45(9) 1 calc PR E 2
C33M C 0.4520(10) 0.1297(11) 0.0287(10) 0.038(2) Uani 0.45(9) 1 d PG E 2
H33C H 0.4277 0.1474 0.0144 0.046 Uiso 0.45(9) 1 calc PR E 2
C34M C 0.4717(18) 0.1450(8) 0.0706(8) 0.039(2) Uani 0.45(9) 1 d PG E 2
H34C H 0.4608 0.1731 0.0849 0.047 Uiso 0.45(9) 1 calc PR E 2
C35M C 0.5073(18) 0.1192(8) 0.0917(7) 0.038(2) Uani 0.45(9) 1 d PG E 2
H35C H 0.5207 0.1296 0.1203 0.046 Uiso 0.45(9) 1 calc PR E 2
C36D C 0.6345(6) 0.1399(6) 0.0218(6) 0.0401(17) Uani 0.61(6) 1 d PGDU E 1
C37D C 0.5923(7) 0.1226(7) 0.0043(9) 0.040(2) Uani 0.61(6) 1 d PGU E 1
H37B H 0.5794 0.0946 0.0167 0.048 Uiso 0.61(6) 1 calc PR E 1
C38D C 0.5691(6) 0.1465(8) -0.0313(10) 0.040(2) Uani 0.61(6) 1 d PGU E 1
H38B H 0.5403 0.1347 -0.0432 0.048 Uiso 0.61(6) 1 calc PR E 1
C39D C 0.5881(6) 0.1876(6) -0.0494(6) 0.0401(18) Uani 0.61(6) 1 d PGU E 1
H39B H 0.5722 0.2039 -0.0738 0.048 Uiso 0.61(6) 1 calc PR E 1
C40D C 0.6302(7) 0.2048(6) -0.0320(7) 0.0387(18) Uani 0.61(6) 1 d PGU E 1
H40B H 0.6431 0.2329 -0.0444 0.046 Uiso 0.61(6) 1 calc PR E 1
C41D C 0.6534(6) 0.1810(7) 0.0036(7) 0.0391(18) Uani 0.61(6) 1 d PGU E 1
H41B H 0.6822 0.1927 0.0156 0.047 Uiso 0.61(6) 1 calc PR E 1
C36M C 0.6331(9) 0.1351(11) 0.0174(9) 0.0401(17) Uani 0.39(6) 1 d PGD E 2
C37M C 0.5981(11) 0.1137(11) -0.0090(14) 0.040(2) Uani 0.39(6) 1 d PG E 2
H37C H 0.5892 0.0822 -0.0024 0.048 Uiso 0.39(6) 1 calc PR E 2
C38M C 0.5762(10) 0.1382(12) -0.0449(14) 0.040(2) Uani 0.39(6) 1 d PG E 2
H38C H 0.5523 0.1236 -0.0630 0.048 Uiso 0.39(6) 1 calc PR E 2
C39M C 0.5892(10) 0.1842(11) -0.0546(9) 0.0401(18) Uani 0.39(6) 1 d PG E 2
H39C H 0.5743 0.2010 -0.0791 0.048 Uiso 0.39(6) 1 calc PR E 2
C40M C 0.6242(12) 0.2056(9) -0.0282(11) 0.0387(18) Uani 0.39(6) 1 d PG E 2
H40C H 0.6331 0.2370 -0.0348 0.046 Uiso 0.39(6) 1 calc PR E 2
C41M C 0.6461(11) 0.1810(11) 0.0078(10) 0.0391(18) Uani 0.39(6) 1 d PG E 2
H41C H 0.6700 0.1957 0.0258 0.047 Uiso 0.39(6) 1 calc PR E 2
C42D C 0.7464(3) 0.1991(3) 0.0981(3) 0.034(3) Uani 1 1 d . . .
H42M H 0.7583 0.1724 0.0800 0.050 Uiso 1 1 calc R . .
H42N H 0.7727 0.2187 0.1083 0.050 Uiso 1 1 calc R . .
H42O H 0.7251 0.2176 0.0785 0.050 Uiso 1 1 calc R . .
C43D C 0.6968(3) 0.2330(3) 0.1746(4) 0.034(3) Uani 1 1 d . . .
H43M H 0.6727 0.2473 0.1548 0.052 Uiso 1 1 calc R . .
H43N H 0.7240 0.2539 0.1766 0.052 Uiso 1 1 calc R . .
H43O H 0.6841 0.2278 0.2061 0.052 Uiso 1 1 calc R . .
C44D C 0.76070(19) 0.1598(2) 0.1894(2) 0.0345(15) Uani 1 1 d GU . .
C45D C 0.8026(2) 0.1417(2) 0.17222(17) 0.0393(16) Uani 1 1 d GU . .
H45E H 0.8072 0.1387 0.1394 0.047 Uiso 1 1 calc R . .
C46D C 0.83773(18) 0.1280(2) 0.2031(2) 0.0441(16) Uani 1 1 d GU . .
H46E H 0.8664 0.1157 0.1914 0.053 Uiso 1 1 calc R . .
C47D C 0.8310(2) 0.1324(2) 0.2512(2) 0.0453(16) Uani 1 1 d GU . .
H47E H 0.8550 0.1231 0.2723 0.054 Uiso 1 1 calc R . .
C48D C 0.7891(2) 0.1505(2) 0.26838(17) 0.0434(16) Uani 1 1 d GU . .
H48E H 0.7845 0.1535 0.3012 0.052 Uiso 1 1 calc R . .
C49D C 0.75397(18) 0.1642(2) 0.2375(2) 0.0386(16) Uani 1 1 d GU . .
H49E H 0.7254 0.1765 0.2493 0.046 Uiso 1 1 calc R . .
C50D C 0.4802(3) 0.0383(4) 0.1965(4) 0.035(3) Uani 1 1 d . . .
H50G H 0.4657 0.0585 0.1728 0.052 Uiso 1 1 calc R . .
H50H H 0.4593 0.0357 0.2237 0.052 Uiso 1 1 calc R . .
H50I H 0.4856 0.0071 0.1832 0.052 Uiso 1 1 calc R . .
C51D C 0.5144(4) 0.1150(3) 0.2473(3) 0.035(3) Uani 1 1 d . . .
H51G H 0.5411 0.1321 0.2604 0.053 Uiso 1 1 calc R . .
H51H H 0.4938 0.1046 0.2728 0.053 Uiso 1 1 calc R . .
H51I H 0.4968 0.1355 0.2261 0.053 Uiso 1 1 calc R . .
C52D C 0.5531(2) 0.0238(2) 0.2608(2) 0.024(2) Uani 1 1 d G . .
C53D C 0.5711(2) 0.04078(19) 0.3028(2) 0.037(3) Uani 1 1 d G . .
H53B H 0.5740 0.0736 0.3076 0.044 Uiso 1 1 calc R . .
C54D C 0.5849(2) 0.0097(3) 0.33772(19) 0.053(3) Uani 1 1 d G . .
H54B H 0.5972 0.0214 0.3664 0.064 Uiso 1 1 calc R . .
C55D C 0.5808(2) -0.0383(3) 0.3307(2) 0.057(4) Uani 1 1 d G . .
H55B H 0.5902 -0.0595 0.3546 0.068 Uiso 1 1 calc R . .
C56D C 0.5628(3) -0.05533(17) 0.2887(3) 0.050(3) Uani 1 1 d G . .
H56B H 0.5599 -0.0882 0.2839 0.060 Uiso 1 1 calc R . .
C57D C 0.5490(2) -0.0243(2) 0.2537(2) 0.037(3) Uani 1 1 d G . .
H57B H 0.5367 -0.0359 0.2250 0.044 Uiso 1 1 calc R . .
C58D C 0.5980(3) -0.0337(3) 0.0139(3) 0.032(2) Uani 1 1 d . . .
H58G H 0.5797 -0.0455 0.0405 0.048 Uiso 1 1 calc R . .
H58H H 0.6083 -0.0601 -0.0055 0.048 Uiso 1 1 calc R . .
H58I H 0.5785 -0.0125 -0.0049 0.048 Uiso 1 1 calc R . .
C59D C 0.6745(3) 0.0166(3) -0.0205(3) 0.032(2) Uani 1 1 d . . .
H59G H 0.6542 0.0403 -0.0349 0.048 Uiso 1 1 calc R . .
H59H H 0.6768 -0.0106 -0.0414 0.048 Uiso 1 1 calc R . .
H59I H 0.7058 0.0298 -0.0154 0.048 Uiso 1 1 calc R . .
C60D C 0.6892(2) -0.04765(19) 0.0533(2) 0.023(2) Uani 1 1 d G . .
C61D C 0.7373(2) -0.0409(2) 0.0489(2) 0.038(3) Uani 1 1 d G . .
H61B H 0.7490 -0.0123 0.0366 0.046 Uiso 1 1 calc R . .
C62D C 0.76818(17) -0.0761(3) 0.0625(3) 0.052(3) Uani 1 1 d G . .
H62B H 0.8010 -0.0715 0.0594 0.063 Uiso 1 1 calc R . .
C63D C 0.7510(3) -0.1180(2) 0.0805(3) 0.053(3) Uani 1 1 d G . .
H63B H 0.7721 -0.1420 0.0897 0.064 Uiso 1 1 calc R . .
C64D C 0.7029(3) -0.12473(19) 0.0849(2) 0.052(3) Uani 1 1 d G . .
H64B H 0.6912 -0.1534 0.0972 0.063 Uiso 1 1 calc R . .
C65D C 0.67203(19) -0.0896(2) 0.0713(2) 0.039(3) Uani 1 1 d G . .
H65B H 0.6392 -0.0942 0.0743 0.047 Uiso 1 1 calc R . .
Co1E Co 0.86900(4) 0.81813(4) 0.80268(4) 0.0215(3) Uani 1 1 d . . .
P1E P 0.92613(9) 0.79277(9) 0.75437(9) 0.0286(6) Uani 1 1 d . . .
N1E N 0.8375(3) 0.7579(3) 0.8189(3) 0.0232(18) Uani 1 1 d . . .
N2E N 0.8917(3) 0.7979(3) 0.8728(3) 0.037(2) Uani 1 1 d . . .
C1E C 0.7361(3) 0.7361(3) 0.7361(3) 0.028(4) Uani 1 3 d S . .
H1EA H 0.7545 0.7244 0.7096 0.042 Uiso 0.33 1 calc PR F -1
H1EB H 0.7096 0.7545 0.7244 0.042 Uiso 0.33 1 calc PR F -1
H1EC H 0.7244 0.7096 0.7545 0.042 Uiso 0.33 1 calc PR F -1
C2E C 0.7665(3) 0.7665(3) 0.7665(3) 0.024(4) Uani 1 3 d S . .
C3E C 0.8054(3) 0.7359(3) 0.7862(4) 0.033(3) Uani 1 1 d . . .
H3EA H 0.7907 0.7088 0.8021 0.040 Uiso 1 1 calc R . .
H3EB H 0.8239 0.7236 0.7595 0.040 Uiso 1 1 calc R . .
C6E C 0.87099(19) 0.7274(2) 0.8373(2) 0.025(2) Uani 1 1 d G . .
C7E C 0.8753(2) 0.6798(2) 0.8278(2) 0.033(2) Uani 1 1 d G . .
H7E H 0.8537 0.6649 0.8074 0.039 Uiso 1 1 calc R . .
C8E C 0.9113(2) 0.65408(16) 0.8483(2) 0.043(3) Uani 1 1 d G . .
H8E H 0.9143 0.6215 0.8418 0.052 Uiso 1 1 calc R . .
C9E C 0.9429(2) 0.6760(2) 0.8782(2) 0.036(3) Uani 1 1 d G . .
H9E H 0.9675 0.6584 0.8922 0.043 Uiso 1 1 calc R . .
C10E C 0.9386(2) 0.7236(2) 0.8877(2) 0.043(3) Uani 1 1 d G . .
H10I H 0.9603 0.7385 0.9081 0.052 Uiso 1 1 calc R . .
C11E C 0.9026(2) 0.74932(16) 0.8672(2) 0.034(3) Uani 1 1 d G . .
C18E C 0.9254(3) 0.8192(3) 0.9048(3) 0.050(3) Uani 1 1 d G . .
C19E C 0.9250(3) 0.8066(3) 0.9519(3) 0.056(3) Uani 1 1 d G . .
H19L H 0.9032 0.7840 0.9630 0.068 Uiso 1 1 calc R . .
C20E C 0.9564(3) 0.8273(3) 0.9829(2) 0.076(5) Uani 1 1 d G . .
H20J H 0.9561 0.8187 1.0151 0.092 Uiso 1 1 calc R . .
C21E C 0.9883(3) 0.8605(3) 0.9668(3) 0.065(4) Uani 1 1 d G . .
H21J H 1.0098 0.8746 0.9880 0.078 Uiso 1 1 calc R . .
C22E C 0.9887(3) 0.8730(3) 0.9197(3) 0.071(4) Uani 1 1 d G . .
H22J H 1.0105 0.8957 0.9087 0.085 Uiso 1 1 calc R . .
C23E C 0.9572(3) 0.8524(3) 0.8887(2) 0.073(4) Uani 1 1 d G . .
H23E H 0.9575 0.8609 0.8565 0.087 Uiso 1 1 calc R . .
C42E C 0.9516(3) 0.8335(4) 0.7125(3) 0.039(3) Uani 1 1 d . . .
H42V H 0.9265 0.8509 0.6968 0.058 Uiso 1 1 calc R . .
H42W H 0.9698 0.8160 0.6892 0.058 Uiso 1 1 calc R . .
H42X H 0.9722 0.8554 0.7290 0.058 Uiso 1 1 calc R . .
C43E C 0.9789(4) 0.7683(4) 0.7808(4) 0.046(3) Uani 1 1 d . . .
H43V H 0.9936 0.7918 0.8010 0.069 Uiso 1 1 calc R . .
H43W H 1.0009 0.7590 0.7561 0.069 Uiso 1 1 calc R . .
H43X H 0.9705 0.7407 0.7996 0.069 Uiso 1 1 calc R . .
C44E C 0.9069(2) 0.7460(2) 0.7145(2) 0.027(2) Uani 1 1 d G . .
C45E C 0.9151(2) 0.6989(2) 0.7243(2) 0.039(3) Uani 1 1 d G . .
H45H H 0.9322 0.6903 0.7516 0.047 Uiso 1 1 calc R . .
C46E C 0.8983(3) 0.66447(18) 0.6943(3) 0.055(3) Uani 1 1 d G . .
H46H H 0.9039 0.6323 0.7010 0.065 Uiso 1 1 calc R . .
C47E C 0.8733(3) 0.6770(3) 0.6544(3) 0.058(4) Uani 1 1 d G . .
H47H H 0.8618 0.6535 0.6338 0.070 Uiso 1 1 calc R . .
C48E C 0.8651(2) 0.7241(3) 0.6445(2) 0.058(4) Uani 1 1 d G . .
H48H H 0.8480 0.7327 0.6173 0.070 Uiso 1 1 calc R . .
C49E C 0.8819(2) 0.7585(2) 0.6746(2) 0.043(3) Uani 1 1 d G . .
H49H H 0.8763 0.7907 0.6679 0.052 Uiso 1 1 calc R . .
Co1F Co 0.57591(4) 0.55293(4) 0.62142(4) 0.0204(3) Uani 1 1 d . . .
P1F P 0.56371(9) 0.49845(8) 0.67745(9) 0.0236(6) Uani 1 1 d . . .
N1F N 0.5131(3) 0.5682(3) 0.5947(3) 0.030(2) Uani 1 1 d . . .
N5F N 0.5536(3) 0.6118(3) 0.6567(3) 0.040(2) Uani 1 1 d . . .
C1F C 0.4893(4) 0.4893(4) 0.4893(4) 0.074(7) Uani 1 3 d S . .
H1FA H 0.4749 0.4647 0.5085 0.112 Uiso 0.33 1 calc PR G -1
H1FB H 0.5085 0.4749 0.4647 0.112 Uiso 0.33 1 calc PR G -1
H1FC H 0.4647 0.5085 0.4749 0.112 Uiso 0.33 1 calc PR G -1
C2F C 0.5201(3) 0.5201(3) 0.5201(3) 0.035(4) Uani 1 3 d S . .
C3F C 0.4901(3) 0.5399(3) 0.5603(3) 0.033(3) Uani 1 1 d . . .
H3FA H 0.4646 0.5588 0.5462 0.039 Uiso 1 1 calc R . .
H3FB H 0.4752 0.5131 0.5766 0.039 Uiso 1 1 calc R . .
C6F C 0.50573(17) 0.6047(2) 0.6674(2) 0.035(3) Uani 1 1 d G . .
C7F C 0.4811(3) 0.6180(2) 0.7073(2) 0.047(3) Uani 1 1 d G . .
H7F H 0.4968 0.6339 0.7320 0.057 Uiso 1 1 calc R . .
C8F C 0.4336(3) 0.6079(2) 0.7111(2) 0.048(3) Uani 1 1 d G . .
H8F H 0.4167 0.6169 0.7384 0.057 Uiso 1 1 calc R . .
C9F C 0.41066(17) 0.5846(2) 0.6749(3) 0.045(3) Uani 1 1 d G . .
H9F H 0.3782 0.5777 0.6775 0.054 Uiso 1 1 calc R . .
C10F C 0.4353(2) 0.5713(2) 0.6350(2) 0.045(3) Uani 1 1 d G . .
H10H H 0.4196 0.5554 0.6103 0.054 Uiso 1 1 calc R . .
C11F C 0.4828(2) 0.5814(2) 0.63120(19) 0.024(2) Uani 1 1 d G . .
C18F C 0.5791(2) 0.6382(2) 0.6931(2) 0.045(3) Uani 1 1 d G . .
C19F C 0.5625(2) 0.6815(2) 0.7079(2) 0.043(3) Uani 1 1 d G . .
H19K H 0.5353 0.6946 0.6938 0.052 Uiso 1 1 calc R . .
C20F C 0.5855(2) 0.70568(19) 0.7434(2) 0.036(3) Uani 1 1 d G . .
H20I H 0.5741 0.7353 0.7535 0.044 Uiso 1 1 calc R . .
C21F C 0.6253(2) 0.6865(2) 0.7641(2) 0.045(3) Uani 1 1 d G . .
H21I H 0.6411 0.7030 0.7884 0.054 Uiso 1 1 calc R . .
C22F C 0.6420(2) 0.6432(2) 0.7493(3) 0.068(4) Uani 1 1 d G . .
H22I H 0.6691 0.6300 0.7634 0.082 Uiso 1 1 calc R . .
C23F C 0.6189(3) 0.6190(2) 0.7138(3) 0.062(4) Uani 1 1 d G . .
H23D H 0.6303 0.5894 0.7037 0.074 Uiso 1 1 calc R . .
C42F C 0.5388(4) 0.5172(3) 0.7338(3) 0.036(3) Uani 1 1 d . . .
H42S H 0.5599 0.5398 0.7487 0.054 Uiso 1 1 calc R . .
H42T H 0.5350 0.4899 0.7543 0.054 Uiso 1 1 calc R . .
H42U H 0.5082 0.5319 0.7285 0.054 Uiso 1 1 calc R . .
C43F C 0.6151(3) 0.4663(3) 0.6983(4) 0.034(3) Uani 1 1 d . . .
H43S H 0.6310 0.4516 0.6716 0.051 Uiso 1 1 calc R . .
H43T H 0.6052 0.4420 0.7205 0.051 Uiso 1 1 calc R . .
H43U H 0.6367 0.4880 0.7139 0.051 Uiso 1 1 calc R . .
C44F C 0.5238(2) 0.4523(2) 0.6596(2) 0.0349(15) Uani 1 1 d GU . .
C45F C 0.54085(17) 0.4103(2) 0.6415(2) 0.0398(16) Uani 1 1 d GU . .
H45G H 0.5737 0.4056 0.6386 0.048 Uiso 1 1 calc R . .
C46F C 0.5098(2) 0.37535(18) 0.6278(2) 0.0451(16) Uani 1 1 d GU . .
H46G H 0.5215 0.3467 0.6154 0.054 Uiso 1 1 calc R . .
C47F C 0.4618(2) 0.3823(2) 0.6321(2) 0.0454(16) Uani 1 1 d GU . .
H47G H 0.4406 0.3584 0.6227 0.054 Uiso 1 1 calc R . .
C48F C 0.44475(17) 0.4242(2) 0.6502(2) 0.0426(16) Uani 1 1 d GU . .
H48G H 0.4119 0.4290 0.6532 0.051 Uiso 1 1 calc R . .
C49F C 0.4758(2) 0.45922(18) 0.6640(2) 0.0381(15) Uani 1 1 d GU . .
H49G H 0.4641 0.4879 0.6763 0.046 Uiso 1 1 calc R . .
Co1G Co 0.31987(4) 0.36690(4) 0.29894(4) 0.0206(3) Uani 1 1 d . I .
P1G P 0.30581(9) 0.42418(9) 0.24606(9) 0.0277(6) Uani 1 1 d D . .
N1G N 0.3379(3) 0.3151(3) 0.2576(3) 0.031(2) Uani 1 1 d D . .
N4G N 0.4013(3) 0.3591(3) 0.2989(3) 0.0477(19) Uani 1 1 d DU . .
C1G C 0.2346(5) 0.2346(5) 0.2346(5) 0.107(9) Uani 0.33 1 d PU I .
H1GA H 0.2226 0.2532 0.2083 0.160 Uiso 0.33 1 calc PR H -1
H1GB H 0.2083 0.2226 0.2532 0.160 Uiso 0.33 1 calc PR H -1
H1GC H 0.2532 0.2083 0.2226 0.160 Uiso 0.33 1 calc PR H -1
C2G C 0.2661(4) 0.2661(4) 0.2661(4) 0.045(5) Uani 1 3 d S . .
C3G C 0.3037(4) 0.2859(4) 0.2355(3) 0.041(3) Uani 1 1 d . I .
H3GA H 0.3204 0.2594 0.2204 0.049 Uiso 1 1 calc R . .
H3GB H 0.2886 0.3043 0.2103 0.049 Uiso 1 1 calc R . .
C6G C 0.3748(10) 0.3308(15) 0.2253(12) 0.0364(19) Uani 0.38(10) 1 d PGDU I 1
C7G C 0.3839(17) 0.3227(14) 0.1781(10) 0.038(2) Uani 0.38(10) 1 d PGU I 1
H7G H 0.3622 0.3053 0.1598 0.046 Uiso 0.38(10) 1 calc PR I 1
C8G C 0.4246(19) 0.3401(15) 0.1578(9) 0.038(2) Uani 0.38(10) 1 d PGU I 1
H8G H 0.4308 0.3346 0.1256 0.046 Uiso 0.38(10) 1 calc PR I 1
C9G C 0.4563(10) 0.3656(17) 0.1847(17) 0.040(2) Uani 0.38(10) 1 d PGU I 1
H9G H 0.4841 0.3775 0.1708 0.047 Uiso 0.38(10) 1 calc PR I 1
C10G C 0.4472(12) 0.3736(16) 0.2319(15) 0.039(2) Uani 0.38(10) 1 d PGU I 1
H10A H 0.4689 0.3911 0.2503 0.047 Uiso 0.38(10) 1 calc PR I 1
C11G C 0.4065(15) 0.3562(16) 0.2522(7) 0.039(2) Uani 0.38(10) 1 d PGDU I 1
C6P C 0.3745(6) 0.3292(9) 0.2298(7) 0.0364(19) Uani 0.62(10) 1 d PGD I 2
C7P C 0.3747(9) 0.3194(9) 0.1821(7) 0.038(2) Uani 0.62(10) 1 d PG I 2
H7P H 0.3488 0.3038 0.1681 0.046 Uiso 0.62(10) 1 calc PR I 2
C8P C 0.4130(12) 0.3323(10) 0.1547(4) 0.038(2) Uani 0.62(10) 1 d PG I 2
H8P H 0.4132 0.3256 0.1221 0.046 Uiso 0.62(10) 1 calc PR I 2
C9P C 0.4509(8) 0.3551(12) 0.1751(9) 0.040(2) Uani 0.62(10) 1 d PG I 2
H9P H 0.4770 0.3640 0.1564 0.047 Uiso 0.62(10) 1 calc PR I 2
C10P C 0.4506(6) 0.3650(11) 0.2229(10) 0.039(2) Uani 0.62(10) 1 d PG I 2
H10B H 0.4766 0.3806 0.2368 0.047 Uiso 0.62(10) 1 calc PR I 2
C11P C 0.4124(8) 0.3520(9) 0.2502(5) 0.039(2) Uani 0.62(10) 1 d PGD I 2
C18G C 0.4369(4) 0.3835(5) 0.3246(5) 0.0447(17) Uani 0.65(5) 1 d PGDU I 1
C19G C 0.4467(6) 0.4294(5) 0.3116(7) 0.044(2) Uani 0.65(5) 1 d PGU I 1
H19A H 0.4291 0.4440 0.2874 0.053 Uiso 0.65(5) 1 calc PR I 1
C20G C 0.4824(6) 0.4540(4) 0.3339(6) 0.045(2) Uani 0.65(5) 1 d PGU I 1
H20A H 0.4891 0.4854 0.3250 0.054 Uiso 0.65(5) 1 calc PR I 1
C21G C 0.5082(5) 0.4327(5) 0.3693(5) 0.0469(19) Uani 0.65(5) 1 d PGU I 1
H21A H 0.5326 0.4495 0.3846 0.056 Uiso 0.65(5) 1 calc PR I 1
C22G C 0.4984(8) 0.3868(6) 0.3824(6) 0.045(2) Uani 0.65(5) 1 d PGU I 1
H22A H 0.5161 0.3722 0.4066 0.055 Uiso 0.65(5) 1 calc PR I 1
C23G C 0.4628(8) 0.3622(5) 0.3601(5) 0.045(2) Uani 0.65(5) 1 d PGU I 1
H23 H 0.4560 0.3308 0.3690 0.054 Uiso 0.65(5) 1 calc PR I 1
C18P C 0.4357(8) 0.3861(10) 0.3193(9) 0.0447(17) Uani 0.35(5) 1 d PGD I 2
C19P C 0.4560(12) 0.4268(11) 0.3017(9) 0.044(2) Uani 0.35(5) 1 d PG I 2
H19B H 0.4473 0.4380 0.2716 0.053 Uiso 0.35(5) 1 calc PR I 2
C20P C 0.4890(11) 0.4510(9) 0.3282(10) 0.045(2) Uani 0.35(5) 1 d PG I 2
H20B H 0.5028 0.4788 0.3162 0.054 Uiso 0.35(5) 1 calc PR I 2
C21P C 0.5017(9) 0.4345(10) 0.3723(9) 0.0469(19) Uani 0.35(5) 1 d PG I 2
H21B H 0.5242 0.4511 0.3904 0.056 Uiso 0.35(5) 1 calc PR I 2
C22P C 0.4814(15) 0.3938(12) 0.3899(8) 0.045(2) Uani 0.35(5) 1 d PG I 2
H22B H 0.4901 0.3826 0.4200 0.055 Uiso 0.35(5) 1 calc PR I 2
C23P C 0.4485(13) 0.3696(10) 0.3634(9) 0.045(2) Uani 0.35(5) 1 d PG I 2
H23A H 0.4346 0.3418 0.3754 0.054 Uiso 0.35(5) 1 calc PR I 2
C42G C 0.2814(4) 0.4792(3) 0.2674(4) 0.045(3) Uani 1 1 d . J .
H42D H 0.2494 0.4739 0.2786 0.067 Uiso 1 1 calc R . .
H42E H 0.2810 0.5022 0.2419 0.067 Uiso 1 1 calc R . .
H42F H 0.3008 0.4910 0.2932 0.067 Uiso 1 1 calc R . .
C43G C 0.3549(3) 0.4464(4) 0.2125(4) 0.042(3) Uani 1 1 d . J .
H43D H 0.3762 0.4637 0.2332 0.063 Uiso 1 1 calc R . .
H43E H 0.3434 0.4674 0.1878 0.063 Uiso 1 1 calc R . .
H43F H 0.3718 0.4201 0.1981 0.063 Uiso 1 1 calc R . .
C44G C 0.2634(6) 0.4099(8) 0.2006(6) 0.0290(16) Uani 0.59(4) 1 d PGDU J 1
C45G C 0.2752(5) 0.3901(8) 0.1576(6) 0.0313(17) Uani 0.59(4) 1 d PGU J 1
H45A H 0.3072 0.3845 0.1501 0.038 Uiso 0.59(4) 1 calc PR J 1
C46G C 0.2403(7) 0.3786(6) 0.1257(5) 0.033(2) Uani 0.59(4) 1 d PGU J 1
H46A H 0.2484 0.3651 0.0963 0.039 Uiso 0.59(4) 1 calc PR J 1
C47G C 0.1935(6) 0.3868(6) 0.1366(6) 0.032(2) Uani 0.59(4) 1 d PGU J 1
H47A H 0.1697 0.3789 0.1148 0.038 Uiso 0.59(4) 1 calc PR J 1
C48G C 0.1817(5) 0.4066(7) 0.1796(6) 0.030(2) Uani 0.59(4) 1 d PGU J 1
H48A H 0.1497 0.4122 0.1871 0.036 Uiso 0.59(4) 1 calc PR J 1
C49G C 0.2166(6) 0.4181(7) 0.2116(4) 0.0293(19) Uani 0.59(4) 1 d PGU J 1
H49A H 0.2085 0.4316 0.2409 0.035 Uiso 0.59(4) 1 calc PR J 1
C44P C 0.2645(9) 0.4071(11) 0.2003(8) 0.0290(16) Uani 0.41(4) 1 d PGD J 2
C45P C 0.2843(6) 0.3940(13) 0.1577(10) 0.0313(17) Uani 0.41(4) 1 d PG J 2
H45B H 0.3174 0.3948 0.1538 0.038 Uiso 0.41(4) 1 calc PR J 2
C46P C 0.2557(10) 0.3796(10) 0.1210(7) 0.033(2) Uani 0.41(4) 1 d PG J 2
H46B H 0.2692 0.3707 0.0919 0.039 Uiso 0.41(4) 1 calc PR J 2
C47P C 0.2073(9) 0.3784(9) 0.1267(7) 0.032(2) Uani 0.41(4) 1 d PG J 2
H47B H 0.1878 0.3686 0.1016 0.038 Uiso 0.41(4) 1 calc PR J 2
C48P C 0.1875(6) 0.3915(11) 0.1693(8) 0.030(2) Uani 0.41(4) 1 d PG J 2
H48B H 0.1545 0.3906 0.1733 0.036 Uiso 0.41(4) 1 calc PR J 2
C49P C 0.2161(9) 0.4058(10) 0.2061(6) 0.0293(19) Uani 0.41(4) 1 d PG J 2
H49B H 0.2026 0.4147 0.2352 0.035 Uiso 0.41(4) 1 calc PR J 2
Co1H Co 0.06412(5) 0.11708(5) 0.05063(5) 0.0294(3) Uani 1 1 d . . .
P1H P 0.03484(11) 0.17582(10) 0.00645(10) 0.0379(7) Uani 1 1 d . . .
N1H N 0.0850(3) 0.0687(3) 0.0069(3) 0.030(2) Uani 1 1 d . . .
N4H N 0.1324(4) 0.1336(4) 0.0435(4) 0.072(2) Uani 1 1 d DU . .
C1H C -0.0167(4) -0.0167(4) -0.0167(4) 0.063(6) Uani 1 3 d S . .
H1HA H -0.0330 0.0028 -0.0399 0.094 Uiso 0.33 1 calc PR K 2
H1HB H -0.0399 -0.0330 0.0028 0.094 Uiso 0.33 1 calc PR K 2
H1HC H 0.0028 -0.0399 -0.0330 0.094 Uiso 0.33 1 calc PR K 2
C2H C 0.0145(4) 0.0145(4) 0.0145(4) 0.035(4) Uani 0.33 1 d P L 2
C3H C 0.0540(4) 0.0347(4) -0.0168(3) 0.040(3) Uani 1 1 d . L 2
H3HA H 0.0734 0.0084 -0.0286 0.048 Uiso 1 1 calc R L 2
H3HB H 0.0396 0.0502 -0.0443 0.048 Uiso 1 1 calc R L 2
C6H C 0.1183(2) 0.0884(2) -0.0238(2) 0.0448(17) Uani 1 1 d GU L .
C7H C 0.1257(2) 0.0760(2) -0.0704(2) 0.0472(17) Uani 1 1 d GU . .
H7H H 0.1075 0.0518 -0.0843 0.057 Uiso 1 1 calc R L .
C8H C 0.1599(2) 0.0989(3) -0.09656(18) 0.0507(18) Uani 1 1 d GU L .
H8H H 0.1650 0.0904 -0.1284 0.061 Uiso 1 1 calc R . .
C9H C 0.1865(2) 0.1343(3) -0.0762(2) 0.0518(18) Uani 1 1 d GU . .
H9H H 0.2098 0.1500 -0.0941 0.062 Uiso 1 1 calc R L .
C10H C 0.1790(2) 0.1467(2) -0.0297(2) 0.0506(18) Uani 1 1 d GU L .
H10E H 0.1972 0.1709 -0.0158 0.061 Uiso 1 1 calc R . .
C11H C 0.1449(3) 0.1238(3) -0.00349(18) 0.0467(17) Uani 1 1 d GU L .
C18H C 0.1531(6) 0.1745(5) 0.0658(5) 0.071(2) Uani 0.71(4) 1 d PGDU L 1
C19H C 0.2015(6) 0.1746(5) 0.0718(6) 0.072(2) Uani 0.71(4) 1 d PGU L 1
H19E H 0.2194 0.1481 0.0625 0.086 Uiso 0.71(4) 1 calc PR L 1
C20H C 0.2235(4) 0.2133(6) 0.0915(6) 0.073(3) Uani 0.71(4) 1 d PGU L 1
H20E H 0.2566 0.2133 0.0956 0.088 Uiso 0.71(4) 1 calc PR L 1
C21H C 0.1972(5) 0.2520(4) 0.1052(5) 0.075(3) Uani 0.71(4) 1 d PGU L 1
H21E H 0.2123 0.2785 0.1186 0.090 Uiso 0.71(4) 1 calc PR L 1
C22H C 0.1489(5) 0.2520(6) 0.0991(7) 0.074(3) Uani 0.71(4) 1 d PGU L 1
H22E H 0.1309 0.2784 0.1085 0.089 Uiso 0.71(4) 1 calc PR L 1
C23H C 0.1268(4) 0.2132(8) 0.0794(7) 0.074(3) Uani 0.71(4) 1 d PGU L 1
H23B H 0.0937 0.2132 0.0753 0.088 Uiso 0.71(4) 1 calc PR L 1
C18Q C 0.1587(13) 0.1670(12) 0.0687(12) 0.071(2) Uani 0.29(4) 1 d PGD L 2
C19Q C 0.2045(12) 0.1816(13) 0.0606(14) 0.072(2) Uani 0.29(4) 1 d PG L 2
H19F H 0.2247 0.1633 0.0415 0.086 Uiso 0.29(4) 1 calc PR L 2
C20Q C 0.2207(11) 0.2231(14) 0.0806(15) 0.073(3) Uani 0.29(4) 1 d PG L 2
H20F H 0.2520 0.2331 0.0751 0.088 Uiso 0.29(4) 1 calc PR L 2
C21Q C 0.1911(14) 0.2499(10) 0.1086(13) 0.075(3) Uani 0.29(4) 1 d PG L 2
H21F H 0.2022 0.2782 0.1222 0.090 Uiso 0.29(4) 1 calc PR L 2
C22Q C 0.1453(12) 0.2352(16) 0.1166(16) 0.074(3) Uani 0.29(4) 1 d PG L 2
H22F H 0.1251 0.2535 0.1358 0.089 Uiso 0.29(4) 1 calc PR L 2
C23Q C 0.1291(10) 0.1938(19) 0.0967(16) 0.074(3) Uani 0.29(4) 1 d PG L 2
H23C H 0.0978 0.1838 0.1022 0.088 Uiso 0.29(4) 1 calc PR L 2
C42H C 0.0021(4) 0.2233(4) 0.0351(4) 0.054(3) Uani 1 1 d . . .
H42J H -0.0229 0.2099 0.0545 0.082 Uiso 1 1 calc R M 2
H42K H -0.0117 0.2438 0.0111 0.082 Uiso 1 1 calc R M 2
H42L H 0.0234 0.2416 0.0549 0.082 Uiso 1 1 calc R M 2
C43H C 0.0769(4) 0.2084(4) -0.0289(4) 0.054(3) Uani 1 1 d . . .
H43J H 0.0980 0.2260 -0.0083 0.080 Uiso 1 1 calc R N 2
H43K H 0.0601 0.2303 -0.0494 0.080 Uiso 1 1 calc R N 2
H43L H 0.0951 0.1865 -0.0481 0.080 Uiso 1 1 calc R N 2
C44H C -0.0080(2) 0.1564(2) -0.0389(2) 0.039(3) Uani 1 1 d G . .
C45H C 0.00856(19) 0.1334(3) -0.0785(3) 0.045(3) Uani 1 1 d G . .
H45D H 0.0413 0.1293 -0.0829 0.055 Uiso 1 1 calc R . .
C46H C -0.0228(3) 0.1165(3) -0.1118(2) 0.055(4) Uani 1 1 d G . .
H46D H -0.0115 0.1008 -0.1389 0.066 Uiso 1 1 calc R . .
C47H C -0.0707(3) 0.1226(3) -0.1054(3) 0.066(4) Uani 1 1 d G . .
H47D H -0.0922 0.1110 -0.1281 0.079 Uiso 1 1 calc R . .
C48H C -0.08732(19) 0.1455(3) -0.0657(3) 0.060(4) Uani 1 1 d G . .
H48D H -0.1201 0.1497 -0.0613 0.072 Uiso 1 1 calc R . .
C49H C -0.0560(3) 0.1624(3) -0.0325(2) 0.050(3) Uani 1 1 d G . .
H49D H -0.0673 0.1781 -0.0053 0.060 Uiso 1 1 calc R . .
O1S O 0.6307(5) 0.3446(5) 0.2128(6) 0.108(3) Uani 0.75 1 d PU . .
C1S C 0.5806(8) 0.3585(8) 0.2234(9) 0.107(4) Uani 0.75 1 d PU . .
H1SA H 0.5714 0.3873 0.2063 0.129 Uiso 0.75 1 calc PR . .
H1SB H 0.5584 0.3329 0.2160 0.129 Uiso 0.75 1 calc PR . .
C2S C 0.5839(8) 0.3660(8) 0.2697(9) 0.107(4) Uani 0.75 1 d PU . .
H2SA H 0.5555 0.3530 0.2848 0.128 Uiso 0.75 1 calc PR . .
H2SB H 0.5838 0.4003 0.2752 0.128 Uiso 0.75 1 calc PR . .
C3S C 0.6259(8) 0.3458(8) 0.2935(9) 0.106(4) Uani 0.75 1 d PU . .
H3SA H 0.6416 0.3693 0.3134 0.127 Uiso 0.75 1 calc PR . .
H3SB H 0.6173 0.3182 0.3128 0.127 Uiso 0.75 1 calc PR . .
C4S C 0.6527(8) 0.3334(8) 0.2574(9) 0.104(4) Uani 0.75 1 d PU . .
H4SA H 0.6589 0.2993 0.2589 0.125 Uiso 0.75 1 calc PR . .
H4SB H 0.6832 0.3499 0.2597 0.125 Uiso 0.75 1 calc PR . .
O2S O 0.3553(5) 0.9855(6) 0.0788(5) 0.099(3) Uani 0.75 1 d PU . .
C6S C 0.3676(8) 0.9975(8) 0.1292(7) 0.095(3) Uani 0.75 1 d PU . .
H6SA H 0.3949 1.0190 0.1299 0.114 Uiso 0.75 1 calc PR . .
H6SB H 0.3408 1.0135 0.1444 0.114 Uiso 0.75 1 calc PR . .
C7S C 0.3783(8) 0.9560(8) 0.1535(7) 0.093(3) Uani 0.75 1 d PU . .
H7SA H 0.4124 0.9546 0.1603 0.111 Uiso 0.75 1 calc PR . .
H7SB H 0.3611 0.9550 0.1837 0.111 Uiso 0.75 1 calc PR . .
C8S C 0.3661(8) 0.9204(8) 0.1273(7) 0.095(3) Uani 0.75 1 d PU . .
H8SA H 0.3434 0.9005 0.1445 0.115 Uiso 0.75 1 calc PR . .
H8SB H 0.3941 0.9010 0.1202 0.115 Uiso 0.75 1 calc PR . .
C9S C 0.3459(8) 0.9361(8) 0.0854(7) 0.098(3) Uani 0.75 1 d PU . .
H9SA H 0.3116 0.9308 0.0863 0.118 Uiso 0.75 1 calc PR . .
H9SB H 0.3589 0.9181 0.0587 0.118 Uiso 0.75 1 calc PR . .
O3S O 0.4549(5) 0.5591(5) 0.8346(5) 0.086(3) Uani 0.75 1 d PU . .
C11S C 0.4170(8) 0.5897(7) 0.8453(7) 0.087(3) Uani 0.75 1 d PU . .
H11A H 0.4006 0.5995 0.8162 0.105 Uiso 0.75 1 calc PR . .
H11B H 0.3941 0.5739 0.8661 0.105 Uiso 0.75 1 calc PR . .
C12S C 0.4368(7) 0.6284(7) 0.8677(7) 0.088(3) Uani 0.75 1 d PU . .
H12A H 0.4327 0.6251 0.9020 0.105 Uiso 0.75 1 calc PR . .
H12B H 0.4204 0.6572 0.8576 0.105 Uiso 0.75 1 calc PR . .
C13S C 0.4850(7) 0.6326(7) 0.8573(7) 0.086(3) Uani 0.75 1 d PU . .
H13E H 0.5028 0.6441 0.8848 0.103 Uiso 0.75 1 calc PR . .
H13F H 0.4903 0.6541 0.8305 0.103 Uiso 0.75 1 calc PR . .
C14S C 0.4983(7) 0.5837(7) 0.8452(7) 0.085(3) Uani 0.75 1 d PU . .
H14E H 0.5195 0.5834 0.8177 0.102 Uiso 0.75 1 calc PR . .
H14F H 0.5145 0.5686 0.8720 0.102 Uiso 0.75 1 calc PR . .
O4S O 0.0822(5) 0.8671(5) 0.7144(5) 0.097(3) Uani 0.75 1 d PU . .
C16S C 0.1329(7) 0.8541(8) 0.7263(8) 0.096(3) Uani 0.75 1 d PU . .
H16E H 0.1438 0.8265 0.7082 0.115 Uiso 0.75 1 calc PR . .
H16F H 0.1547 0.8807 0.7214 0.115 Uiso 0.75 1 calc PR . .
C17S C 0.1269(7) 0.8437(8) 0.7738(8) 0.096(3) Uani 0.75 1 d PU . .
H17A H 0.1556 0.8528 0.7911 0.116 Uiso 0.75 1 calc PR . .
H17B H 0.1227 0.8094 0.7775 0.116 Uiso 0.75 1 calc PR . .
C18S C 0.0876(7) 0.8672(8) 0.7937(8) 0.095(3) Uani 0.75 1 d PU . .
H18A H 0.0707 0.8462 0.8156 0.114 Uiso 0.75 1 calc PR . .
H18B H 0.0979 0.8954 0.8112 0.114 Uiso 0.75 1 calc PR . .
C19S C 0.0595(7) 0.8795(8) 0.7580(8) 0.093(3) Uani 0.75 1 d PU . .
H19I H 0.0535 0.9137 0.7589 0.112 Uiso 0.75 1 calc PR . .
H19J H 0.0291 0.8630 0.7606 0.112 Uiso 0.75 1 calc PR . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3A Co1A N1A 94.0(3) . .
N3A Co1A N6A 72.8(3) . .
N1A Co1A N6A 153.3(3) . .
N3A Co1A N4A 151.1(3) . .
N1A Co1A N4A 71.8(3) . .
N6A Co1A N4A 108.8(3) . .
N3A Co1A P1A 102.4(2) . .
N1A Co1A P1A 101.3(2) . .
N6A Co1A P1A 104.1(3) . .
N4A Co1A P1A 104.9(2) . .
N3A Co1A Co2A 97.1(2) . .
N1A Co1A Co2A 52.5(2) . .
N6A Co1A Co2A 105.1(2) . .
N4A Co1A Co2A 54.2(2) . .
P1A Co1A Co2A 148.49(9) . .
N3A Co1A Co3A 52.4(2) . .
N1A Co1A Co3A 96.9(2) . .
N6A Co1A Co3A 56.6(3) . .
N4A Co1A Co3A 103.3(2) . .
P1A Co1A Co3A 150.08(10) . .
Co2A Co1A Co3A 60.02(5) . .
N2A Co2A N1A 93.6(3) . .
N2A Co2A N4A 153.2(3) . .
N1A Co2A N4A 73.2(3) . .
N2A Co2A N5A 72.3(3) . .
N1A Co2A N5A 151.5(3) . .
N4A Co2A N5A 108.5(3) . .
N2A Co2A P2A 101.6(2) . .
N1A Co2A P2A 102.7(2) . .
N4A Co2A P2A 104.0(3) . .
N5A Co2A P2A 104.3(2) . .
N2A Co2A Co1A 96.6(2) . .
N1A Co2A Co1A 52.4(2) . .
N4A Co2A Co1A 56.8(2) . .
N5A Co2A Co1A 103.7(2) . .
P2A Co2A Co1A 150.20(9) . .
N2A Co2A Co3A 52.2(2) . .
N1A Co2A Co3A 96.8(2) . .
N4A Co2A Co3A 105.3(3) . .
N5A Co2A Co3A 54.9(2) . .
P2A Co2A Co3A 148.42(9) . .
Co1A Co2A Co3A 60.01(5) . .
N2A Co3A N3A 93.9(3) . .
N2A Co3A N5A 73.4(3) . .
N3A Co3A N5A 153.4(3) . .
N2A Co3A N6A 151.2(3) . .
N3A Co3A N6A 71.6(3) . .
N5A Co3A N6A 108.5(3) . .
N2A Co3A P3A 102.5(2) . .
N3A Co3A P3A 101.4(2) . .
N5A Co3A P3A 104.2(2) . .
N6A Co3A P3A 104.7(3) . .
N2A Co3A Co1A 96.8(2) . .
N3A Co3A Co1A 52.2(2) . .
N5A Co3A Co1A 105.0(2) . .
N6A Co3A Co1A 54.5(2) . .
P3A Co3A Co1A 148.53(9) . .
N2A Co3A Co2A 52.5(2) . .
N3A Co3A Co2A 97.0(2) . .
N5A Co3A Co2A 56.7(2) . .
N6A Co3A Co2A 103.5(2) . .
P3A Co3A Co2A 150.07(9) . .
Co1A Co3A Co2A 59.98(5) . .
C42A P1A C43A 100.2(5) . .
C42A P1A C44A 102.2(4) . .
C43A P1A C44A 100.6(4) . .
C42A P1A Co1A 118.1(4) . .
C43A P1A Co1A 119.7(3) . .
C44A P1A Co1A 113.3(2) . .
C50A P2A C51A 99.5(5) . .
C50A P2A C52A 102.9(4) . .
C51A P2A C52A 100.3(4) . .
C50A P2A Co2A 118.5(4) . .
C51A P2A Co2A 119.8(3) . .
C52A P2A Co2A 112.9(2) . .
C58A P3A C59A 100.2(5) . .
C58A P3A C60A 103.2(4) . .
C59A P3A C60A 100.5(4) . .
C58A P3A Co3A 118.0(4) . .
C59A P3A Co3A 119.2(4) . .
C60A P3A Co3A 113.1(3) . .
C6A N1A C3A 114.1(7) . .
C6A N1A Co1A 108.6(5) . .
C3A N1A Co1A 120.8(6) . .
C6A N1A Co2A 108.4(5) . .
C3A N1A Co2A 123.6(6) . .
Co1A N1A Co2A 75.1(2) . .
C12A N2A C4A 112.7(7) . .
C12A N2A Co3A 109.0(5) . .
C4A N2A Co3A 125.0(6) . .
C12A N2A Co2A 108.6(5) . .
C4A N2A Co2A 120.7(6) . .
Co3A N2A Co2A 75.4(3) . .
C18A N3A C5A 113.5(7) . .
C18A N3A Co1A 109.4(5) . .
C5A N3A Co1A 124.0(6) . .
C18A N3A Co3A 109.2(5) . .
C5A N3A Co3A 119.6(6) . .
Co1A N3A Co3A 75.4(3) . .
C11A N4A C24A 109.8(7) . .
C11A N4A Co2A 106.4(5) . .
C24A N4A Co2A 130.4(6) . .
C11A N4A Co1A 103.4(5) . .
C24A N4A Co1A 130.5(6) . .
Co2A N4A Co1A 69.0(3) . .
C17A N5A C30A 111.2(7) . .
C17A N5A Co3A 104.6(5) . .
C30A N5A Co3A 129.8(6) . .
C17A N5A Co2A 102.8(5) . .
C30A N5A Co2A 131.8(6) . .
Co3A N5A Co2A 68.4(2) . .
C23A N6A C36A 109.8(7) . .
C23A N6A Co1A 105.8(5) . .
C36A N6A Co1A 129.9(7) . .
C23A N6A Co3A 103.7(5) . .
C36A N6A Co3A 131.5(6) . .
Co1A N6A Co3A 68.9(3) . .
C2A C1A H1AA 109.5 . .
C2A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C2A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C3A C2A C5A 113.1(8) . .
C3A C2A C4A 111.9(8) . .
C5A C2A C4A 112.0(8) . .
C3A C2A C1A 106.3(7) . .
C5A C2A C1A 106.5(8) . .
C4A C2A C1A 106.5(8) . .
N1A C3A C2A 116.0(7) . .
N1A C3A H3AA 108.3 . .
C2A C3A H3AA 108.3 . .
N1A C3A H3AB 108.3 . .
C2A C3A H3AB 108.3 . .
H3AA C3A H3AB 107.4 . .
N2A C4A C2A 114.7(8) . .
N2A C4A H4AA 108.6 . .
C2A C4A H4AA 108.6 . .
N2A C4A H4AB 108.6 . .
C2A C4A H4AB 108.6 . .
H4AA C4A H4AB 107.6 . .
N3A C5A C2A 115.8(8) . .
N3A C5A H5AA 108.3 . .
C2A C5A H5AA 108.3 . .
N3A C5A H5AB 108.3 . .
C2A C5A H5AB 108.3 . .
H5AA C5A H5AB 107.4 . .
C7A C6A C11A 120.0 . .
C7A C6A N1A 126.6(5) . .
C11A C6A N1A 113.3(5) . .
C6A C7A C8A 120.0 . .
C6A C7A H7A 120.0 . .
C8A C7A H7A 120.0 . .
C9A C8A C7A 120.0 . .
C9A C8A H8A 120.0 . .
C7A C8A H8A 120.0 . .
C8A C9A C10A 120.0 . .
C8A C9A H9A 120.0 . .
C10A C9A H9A 120.0 . .
C11A C10A C9A 120.0 . .
C11A C10A H10 120.0 . .
C9A C10A H10 120.0 . .
C10A C11A C6A 120.0 . .
C10A C11A N4A 129.1(5) . .
C6A C11A N4A 110.9(5) . .
C13A C12A C17A 120.0 . .
C13A C12A N2A 127.4(5) . .
C17A C12A N2A 112.6(5) . .
C14A C13A C12A 120.0 . .
C14A C13A H13 120.0 . .
C12A C13A H13 120.0 . .
C13A C14A C15A 120.0 . .
C13A C14A H14 120.0 . .
C15A C14A H14 120.0 . .
C16A C15A C14A 120.0 . .
C16A C15A H15 120.0 . .
C14A C15A H15 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16 120.0 . .
C15A C16A H16 120.0 . .
C16A C17A C12A 120.0 . .
C16A C17A N5A 127.5(5) . .
C12A C17A N5A 112.5(5) . .
C19A C18A C23A 120.0 . .
C19A C18A N3A 127.4(5) . .
C23A C18A N3A 112.6(5) . .
C20A C19A C18A 120.0 . .
C20A C19A H19 120.0 . .
C18A C19A H19 120.0 . .
C19A C20A C21A 120.0 . .
C19A C20A H20 120.0 . .
C21A C20A H20 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21 120.0 . .
C20A C21A H21 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A H22 120.0 . .
C23A C22A H22 120.0 . .
C22A C23A C18A 120.0 . .
C22A C23A N6A 128.7(5) . .
C18A C23A N6A 111.3(5) . .
C25A C24A C29A 120.0 . .
C25A C24A N4A 118.9(6) . .
C29A C24A N4A 121.1(6) . .
C26A C25A C24A 120.0 . .
C26A C25A H25 120.0 . .
C24A C25A H25 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A H26 120.0 . .
C27A C26A H26 120.0 . .
C26A C27A C28A 120.0 . .
C26A C27A H27 120.0 . .
C28A C27A H27 120.0 . .
C29A C28A C27A 120.0 . .
C29A C28A H28 120.0 . .
C27A C28A H28 120.0 . .
C28A C29A C24A 120.0 . .
C28A C29A H29 120.0 . .
C24A C29A H29 120.0 . .
C31A C30A C35A 120.0 . .
C31A C30A N5A 120.1(6) . .
C35A C30A N5A 119.9(6) . .
C30A C31A C32A 120.0 . .
C30A C31A H31 120.0 . .
C32A C31A H31 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A H32 120.0 . .
C33A C32A H32 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33 120.0 . .
C32A C33A H33 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A H34 120.0 . .
C33A C34A H34 120.0 . .
C34A C35A C30A 120.0 . .
C34A C35A H35 120.0 . .
C30A C35A H35 120.0 . .
C37A C36A C41A 120.0 . .
C37A C36A N6A 120.2(6) . .
C41A C36A N6A 119.8(6) . .
C36A C37A C38A 120.0 . .
C36A C37A H37 120.0 . .
C38A C37A H37 120.0 . .
C39A C38A C37A 120.0 . .
C39A C38A H38 120.0 . .
C37A C38A H38 120.0 . .
C38A C39A C40A 120.0 . .
C38A C39A H39 120.0 . .
C40A C39A H39 120.0 . .
C41A C40A C39A 120.0 . .
C41A C40A H40 120.0 . .
C39A C40A H40 120.0 . .
C40A C41A C36A 120.0 . .
C40A C41A H41 120.0 . .
C36A C41A H41 120.0 . .
P1A C42A H42A 109.5 . .
P1A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
P1A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
P1A C43A H43A 109.5 . .
P1A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
P1A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C45A C44A C49A 120.0 . .
C45A C44A P1A 118.0(4) . .
C49A C44A P1A 121.9(4) . .
C46A C45A C44A 120.0 . .
C46A C45A H45 120.0 . .
C44A C45A H45 120.0 . .
C47A C46A C45A 120.0 . .
C47A C46A H46 120.0 . .
C45A C46A H46 120.0 . .
C46A C47A C48A 120.0 . .
C46A C47A H47 120.0 . .
C48A C47A H47 120.0 . .
C49A C48A C47A 120.0 . .
C49A C48A H48 120.0 . .
C47A C48A H48 120.0 . .
C48A C49A C44A 120.0 . .
C48A C49A H49 120.0 . .
C44A C49A H49 120.0 . .
P2A C50A H50A 109.5 . .
P2A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
P2A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
P2A C51A H51A 109.5 . .
P2A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
P2A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C53A C52A C57A 120.0 . .
C53A C52A P2A 118.1(4) . .
C57A C52A P2A 121.9(4) . .
C54A C53A C52A 120.0 . .
C54A C53A H53 120.0 . .
C52A C53A H53 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54 120.0 . .
C55A C54A H54 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A H55 120.0 . .
C56A C55A H55 120.0 . .
C57A C56A C55A 120.0 . .
C57A C56A H56 120.0 . .
C55A C56A H56 120.0 . .
C56A C57A C52A 120.0 . .
C56A C57A H57 120.0 . .
C52A C57A H57 120.0 . .
P3A C58A H58A 109.5 . .
P3A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
P3A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
P3A C59A H59A 109.5 . .
P3A C59A H59B 109.5 . .
H59A C59A H59B 109.5 . .
P3A C59A H59C 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
C61A C60A C65A 120.0 . .
C61A C60A P3A 121.6(4) . .
C65A C60A P3A 118.3(4) . .
C60A C61A C62A 120.0 . .
C60A C61A H61 120.0 . .
C62A C61A H61 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62 120.0 . .
C61A C62A H62 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63 120.0 . .
C62A C63A H63 120.0 . .
C65A C64A C63A 120.0 . .
C65A C64A H64 120.0 . .
C63A C64A H64 120.0 . .
C64A C65A C60A 120.0 . .
C64A C65A H65 120.0 . .
C60A C65A H65 120.0 . .
N1B Co1B N3B 94.1(3) . .
N1B Co1B N6B 158.7(4) . .
N3B Co1B N6B 74.7(4) . .
N1B Co1B P1B 100.8(3) . .
N3B Co1B P1B 107.2(3) . .
N6B Co1B P1B 99.9(3) . .
N1B Co1B N4B 70.2(3) . .
N3B Co1B N4B 147.2(3) . .
N6B Co1B N4B 109.6(3) . .
P1B Co1B N4B 104.1(2) . .
N1B Co1B Co3B 97.5(2) . .
N3B Co1B Co3B 51.1(3) . .
N6B Co1B Co3B 61.3(3) . .
P1B Co1B Co3B 152.70(9) . .
N4B Co1B Co3B 101.1(2) . .
N1B Co1B Co2B 53.0(3) . .
N3B Co1B Co2B 95.9(2) . .
N6B Co1B Co2B 109.2(3) . .
P1B Co1B Co2B 146.76(9) . .
N4B Co1B Co2B 51.4(2) . .
Co3B Co1B Co2B 60.00(5) . .
N2B Co2B N1B 93.7(3) . .
N2B Co2B N4B 158.8(4) . .
N1B Co2B N4B 74.9(3) . .
N2B Co2B P2B 100.6(2) . .
N1B Co2B P2B 106.7(2) . .
N4B Co2B P2B 99.8(3) . .
N2B Co2B N5B 71.0(3) . .
N1B Co2B N5B 148.1(3) . .
N4B Co2B N5B 109.4(3) . .
P2B Co2B N5B 103.6(2) . .
N2B Co2B Co3B 53.7(2) . .
N1B Co2B Co3B 96.3(2) . .
N4B Co2B Co3B 108.9(3) . .
P2B Co2B Co3B 147.04(9) . .
N5B Co2B Co3B 52.0(2) . .
N2B Co2B Co1B 97.7(2) . .
N1B Co2B Co1B 51.5(2) . .
N4B Co2B Co1B 61.2(3) . .
P2B Co2B Co1B 152.52(9) . .
N5B Co2B Co1B 101.7(2) . .
Co3B Co2B Co1B 59.94(5) . .
N3B Co3B N2B 93.8(3) . .
N3B Co3B N5B 157.6(4) . .
N2B Co3B N5B 74.4(3) . .
N3B Co3B P3B 101.4(3) . .
N2B Co3B P3B 107.3(2) . .
N5B Co3B P3B 100.3(3) . .
N3B Co3B N6B 69.9(3) . .
N2B Co3B N6B 147.0(3) . .
N5B Co3B N6B 109.9(3) . .
P3B Co3B N6B 104.1(2) . .
N3B Co3B Co1B 52.7(3) . .
N2B Co3B Co1B 95.8(2) . .
N5B Co3B Co1B 108.6(3) . .
P3B Co3B Co1B 146.94(9) . .
N6B Co3B Co1B 51.4(2) . .
N3B Co3B Co2B 97.1(3) . .
N2B Co3B Co2B 51.0(2) . .
N5B Co3B Co2B 60.6(3) . .
P3B Co3B Co2B 152.50(9) . .
N6B Co3B Co2B 101.3(2) . .
Co1B Co3B Co2B 60.06(5) . .
C42B P1B C44B 101.9(4) . .
C42B P1B C43B 99.1(6) . .
C44B P1B C43B 101.0(5) . .
C42B P1B Co1B 119.3(4) . .
C44B P1B Co1B 114.7(3) . .
C43B P1B Co1B 117.9(4) . .
C51B P2B C52B 101.1(4) . .
C51B P2B C50B 99.6(5) . .
C52B P2B C50B 101.4(4) . .
C51B P2B Co2B 118.2(4) . .
C52B P2B Co2B 115.0(3) . .
C50B P2B Co2B 118.6(3) . .
C59B P3B C58B 98.7(6) . .
C59B P3B C60B 102.0(4) . .
C58B P3B C60B 100.8(4) . .
C59B P3B Co3B 118.9(3) . .
C58B P3B Co3B 118.4(4) . .
C60B P3B Co3B 115.0(3) . .
C6B N1B C3B 114.2(15) . .
C6B N1B C6K 2(4) . .
C3B N1B C6K 114.9(15) . .
C6B N1B Co1B 109.6(16) . .
C3B N1B Co1B 120.9(7) . .
C6K N1B Co1B 110.4(16) . .
C6B N1B Co2B 108.9(16) . .
C3B N1B Co2B 121.8(7) . .
C6K N1B Co2B 107.0(17) . .
Co1B N1B Co2B 75.5(3) . .
C12K N2B C4B 114.0(11) . .
C12K N2B C12B 4(2) . .
C4B N2B C12B 114.4(16) . .
C12K N2B Co2B 108.7(9) . .
C4B N2B Co2B 122.7(7) . .
C12B N2B Co2B 111.1(15) . .
C12K N2B Co3B 107.8(10) . .
C4B N2B Co3B 122.2(7) . .
C12B N2B Co3B 104.5(15) . .
Co2B N2B Co3B 75.3(3) . .
C18K N3B C5B 112.0(13) . .
C18K N3B C18B 3(4) . .
C5B N3B C18B 113(2) . .
C18K N3B Co3B 110.6(14) . .
C5B N3B Co3B 122.0(7) . .
C18B N3B Co3B 108(3) . .
C18K N3B Co1B 107.8(12) . .
C5B N3B Co1B 123.3(7) . .
C18B N3B Co1B 108(2) . .
Co3B N3B Co1B 76.3(3) . .
C11K N4B C24B 112.5(17) . .
C11K N4B C11B 2(4) . .
C24B N4B C11B 113.0(14) . .
C11K N4B Co2B 105.0(17) . .
C24B N4B Co2B 128.2(6) . .
C11B N4B Co2B 105.9(14) . .
C11K N4B Co1B 102.8(18) . .
C24B N4B Co1B 132.1(6) . .
C11B N4B Co1B 101.2(15) . .
Co2B N4B Co1B 67.4(3) . .
C17B N5B C30B 111.7(18) . .
C17B N5B C17K 11(2) . .
C30B N5B C17K 113.1(11) . .
C17B N5B Co3B 101.5(18) . .
C30B N5B Co3B 126.8(6) . .
C17K N5B Co3B 107.5(10) . .
C17B N5B Co2B 107.6(18) . .
C30B N5B Co2B 132.5(6) . .
C17K N5B Co2B 100.6(11) . .
Co3B N5B Co2B 67.4(3) . .
C23B N6B C36B 113(2) . .
C23B N6B C23K 3(4) . .
C36B N6B C23K 112.4(11) . .
C23B N6B Co1B 107(3) . .
C36B N6B Co1B 127.3(6) . .
C23K N6B Co1B 106.4(12) . .
C23B N6B Co3B 101(2) . .
C36B N6B Co3B 131.7(6) . .
C23K N6B Co3B 103.2(11) . .
Co1B N6B Co3B 67.4(3) . .
C2B C1B H1BA 109.5 . .
C2B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C2B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C2B C1K H1KA 109.5 . .
C2B C1K H1KB 109.5 . .
H1KA C1K H1KB 109.5 . .
C2B C1K H1KC 109.5 . .
H1KA C1K H1KC 109.5 . .
H1KB C1K H1KC 109.5 . .
C3B C2B C4B 110.6(10) . .
C3B C2B C5B 111.4(10) . .
C4B C2B C5B 112.2(10) . .
C3B C2B C1B 110.0(12) . .
C4B C2B C1B 111.9(13) . .
C5B C2B C1B 100.4(14) . .
C3B C2B C1K 99.6(19) . .
C4B C2B C1K 95(2) . .
C5B C2B C1K 126(2) . .
C1B C2B C1K 26.1(15) . .
N1B C3B C2B 117.8(8) . .
N1B C3B H3BA 107.9 . .
C2B C3B H3BA 107.9 . .
N1B C3B H3BB 107.9 . .
C2B C3B H3BB 107.9 . .
H3BA C3B H3BB 107.2 . .
N2B C4B C2B 116.6(8) . .
N2B C4B H4BA 108.1 . .
C2B C4B H4BA 108.1 . .
N2B C4B H4BB 108.1 . .
C2B C4B H4BB 108.1 . .
H4BA C4B H4BB 107.3 . .
N3B C5B C2B 115.8(9) . .
N3B C5B H5BA 108.3 . .
C2B C5B H5BA 108.3 . .
N3B C5B H5BB 108.3 . .
C2B C5B H5BB 108.3 . .
H5BA C5B H5BB 107.4 . .
N1B C6B C7B 123(2) . .
N1B C6B C11B 117(2) . .
C7B C6B C11B 120.0 . .
C8B C7B C6B 120.0 . .
C8B C7B H7B 120.0 . .
C6B C7B H7B 120.0 . .
C7B C8B C9B 120.0 . .
C7B C8B H8B 120.0 . .
C9B C8B H8B 120.0 . .
C8B C9B C10B 120.0 . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
C11B C10B C9B 120.0 . .
C11B C10B H10C 120.0 . .
C9B C10B H10C 120.0 . .
C10B C11B C6B 120.0 . .
C10B C11B N4B 132(2) . .
C6B C11B N4B 108(2) . .
C7K C6K C11K 120.0 . .
C7K C6K N1B 131(2) . .
C11K C6K N1B 109(2) . .
C8K C7K C6K 120.0 . .
C8K C7K H7K 120.0 . .
C6K C7K H7K 120.0 . .
C7K C8K C9K 120.0 . .
C7K C8K H8K 120.0 . .
C9K C8K H8K 120.0 . .
C10K C9K C8K 120.0 . .
C10K C9K H9K 120.0 . .
C8K C9K H9K 120.0 . .
C9K C10K C11K 120.0 . .
C9K C10K H10D 120.0 . .
C11K C10K H10D 120.0 . .
N4B C11K C10K 123(2) . .
N4B C11K C6K 117(2) . .
C10K C11K C6K 120.0 . .
C13B C12B C17B 120.0 . .
C13B C12B N2B 130(2) . .
C17B C12B N2B 110(2) . .
C14B C13B C12B 120.0 . .
C14B C13B H13A 120.0 . .
C12B C13B H13A 120.0 . .
C15B C14B C13B 120.0 . .
C15B C14B H14A 120.0 . .
C13B C14B H14A 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B H15A 120.0 . .
C16B C15B H15A 120.0 . .
C17B C16B C15B 120.0 . .
C17B C16B H16A 120.0 . .
C15B C16B H16A 120.0 . .
N5B C17B C16B 123(3) . .
N5B C17B C12B 115(3) . .
C16B C17B C12B 120.0 . .
N2B C12K C13K 122.5(15) . .
N2B C12K C17K 117.2(15) . .
C13K C12K C17K 120.0 . .
C14K C13K C12K 120.0 . .
C14K C13K H13B 120.0 . .
C12K C13K H13B 120.0 . .
C15K C14K C13K 120.0 . .
C15K C14K H14B 120.0 . .
C13K C14K H14B 120.0 . .
C14K C15K C16K 120.0 . .
C14K C15K H15B 120.0 . .
C16K C15K H15B 120.0 . .
C17K C16K C15K 120.0 . .
C17K C16K H16B 120.0 . .
C15K C16K H16B 120.0 . .
C16K C17K C12K 120.0 . .
C16K C17K N5B 130.8(14) . .
C12K C17K N5B 108.7(14) . .
C19B C18B C23B 120.0 . .
C19B C18B N3B 132(3) . .
C23B C18B N3B 108(3) . .
C20B C19B C18B 120.0 . .
C20B C19B H19C 120.0 . .
C18B C19B H19C 120.0 . .
C19B C20B C21B 120.0 . .
C19B C20B H20C 120.0 . .
C21B C20B H20C 120.0 . .
C20B C21B C22B 120.0 . .
C20B C21B H21C 120.0 . .
C22B C21B H21C 120.0 . .
C23B C22B C21B 120.0 . .
C23B C22B H22C 120.0 . .
C21B C22B H22C 120.0 . .
N6B C23B C22B 121(4) . .
N6B C23B C18B 119(4) . .
C22B C23B C18B 120.0 . .
C19K C18K C23K 120.0 . .
C19K C18K N3B 123.8(16) . .
C23K C18K N3B 116.2(16) . .
C18K C19K C20K 120.0 . .
C18K C19K H19D 120.0 . .
C20K C19K H19D 120.0 . .
C19K C20K C21K 120.0 . .
C19K C20K H20D 120.0 . .
C21K C20K H20D 120.0 . .
C20K C21K C22K 120.0 . .
C20K C21K H21D 120.0 . .
C22K C21K H21D 120.0 . .
C23K C22K C21K 120.0 . .
C23K C22K H22D 120.0 . .
C21K C22K H22D 120.0 . .
C22K C23K C18K 120.0 . .
C22K C23K N6B 132.1(15) . .
C18K C23K N6B 107.9(15) . .
C25B C24B C29B 120.0 . .
C25B C24B N4B 119.3(6) . .
C29B C24B N4B 120.7(6) . .
C24B C25B C26B 120.0 . .
C24B C25B H25A 120.0 . .
C26B C25B H25A 120.0 . .
C25B C26B C27B 120.0 . .
C25B C26B H26A 120.0 . .
C27B C26B H26A 120.0 . .
C28B C27B C26B 120.0 . .
C28B C27B H27A 120.0 . .
C26B C27B H27A 120.0 . .
C27B C28B C29B 120.0 . .
C27B C28B H28A 120.0 . .
C29B C28B H28A 120.0 . .
C28B C29B C24B 120.0 . .
C28B C29B H29A 120.0 . .
C24B C29B H29A 120.0 . .
C31B C30B C35B 120.0 . .
C31B C30B N5B 120.1(6) . .
C35B C30B N5B 119.9(6) . .
C30B C31B C32B 120.0 . .
C30B C31B H31A 120.0 . .
C32B C31B H31A 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B H32A 120.0 . .
C31B C32B H32A 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33A 120.0 . .
C34B C33B H33A 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B H34A 120.0 . .
C33B C34B H34A 120.0 . .
C34B C35B C30B 120.0 . .
C34B C35B H35A 120.0 . .
C30B C35B H35A 120.0 . .
C37B C36B C41B 120.0 . .
C37B C36B N6B 119.9(6) . .
C41B C36B N6B 120.1(6) . .
C38B C37B C36B 120.0 . .
C38B C37B H37A 120.0 . .
C36B C37B H37A 120.0 . .
C37B C38B C39B 120.0 . .
C37B C38B H38A 120.0 . .
C39B C38B H38A 120.0 . .
C38B C39B C40B 120.0 . .
C38B C39B H39A 120.0 . .
C40B C39B H39A 120.0 . .
C41B C40B C39B 120.0 . .
C41B C40B H40A 120.0 . .
C39B C40B H40A 120.0 . .
C40B C41B C36B 120.0 . .
C40B C41B H41A 120.0 . .
C36B C41B H41A 120.0 . .
P1B C42B H42G 109.5 . .
P1B C42B H42H 109.5 . .
H42G C42B H42H 109.5 . .
P1B C42B H42I 109.5 . .
H42G C42B H42I 109.5 . .
H42H C42B H42I 109.5 . .
P1B C43B H43G 109.5 . .
P1B C43B H43H 109.5 . .
H43G C43B H43H 109.5 . .
P1B C43B H43I 109.5 . .
H43G C43B H43I 109.5 . .
H43H C43B H43I 109.5 . .
C45B C44B C49B 120.0 . .
C45B C44B P1B 118.8(4) . .
C49B C44B P1B 121.2(4) . .
C46B C45B C44B 120.0 . .
C46B C45B H45C 120.0 . .
C44B C45B H45C 120.0 . .
C45B C46B C47B 120.0 . .
C45B C46B H46C 120.0 . .
C47B C46B H46C 120.0 . .
C46B C47B C48B 120.0 . .
C46B C47B H47C 120.0 . .
C48B C47B H47C 120.0 . .
C47B C48B C49B 120.0 . .
C47B C48B H48C 120.0 . .
C49B C48B H48C 120.0 . .
C48B C49B C44B 120.0 . .
C48B C49B H49C 120.0 . .
C44B C49B H49C 120.0 . .
P2B C50B H50D 109.5 . .
P2B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
P2B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
P2B C51B H51D 109.5 . .
P2B C51B H51E 109.5 . .
H51D C51B H51E 109.5 . .
P2B C51B H51F 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
C53B C52B C57B 120.0 . .
C53B C52B P2B 118.8(4) . .
C57B C52B P2B 121.2(4) . .
C54B C53B C52B 120.0 . .
C54B C53B H53A 120.0 . .
C52B C53B H53A 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54A 120.0 . .
C55B C54B H54A 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B H55A 120.0 . .
C56B C55B H55A 120.0 . .
C57B C56B C55B 120.0 . .
C57B C56B H56A 120.0 . .
C55B C56B H56A 120.0 . .
C56B C57B C52B 120.0 . .
C56B C57B H57A 120.0 . .
C52B C57B H57A 120.0 . .
P3B C58B H58D 109.5 . .
P3B C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
P3B C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
P3B C59B H59D 109.5 . .
P3B C59B H59E 109.5 . .
H59D C59B H59E 109.5 . .
P3B C59B H59F 109.5 . .
H59D C59B H59F 109.5 . .
H59E C59B H59F 109.5 . .
C61B C60B C65B 120.0 . .
C61B C60B P3B 119.4(4) . .
C65B C60B P3B 120.6(4) . .
C60B C61B C62B 120.0 . .
C60B C61B H61A 120.0 . .
C62B C61B H61A 120.0 . .
C61B C62B C63B 120.0 . .
C61B C62B H62A 120.0 . .
C63B C62B H62A 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B H63A 120.0 . .
C62B C63B H63A 120.0 . .
C63B C64B C65B 120.0 . .
C63B C64B H64A 120.0 . .
C65B C64B H64A 120.0 . .
C64B C65B C60B 120.0 . .
C64B C65B H65A 120.0 . .
C60B C65B H65A 120.0 . .
N3C Co1C N1C 95.6(3) . .
N3C Co1C N4C 162.1(4) . .
N1C Co1C N4C 77.9(4) . .
N3C Co1C P1C 100.3(3) . .
N1C Co1C P1C 106.1(2) . .
N4C Co1C P1C 97.6(4) . .
N3C Co1C Co3C 51.9(2) . .
N1C Co1C Co3C 96.4(2) . .
N4C Co1C Co3C 111.7(3) . .
P1C Co1C Co3C 146.28(11) . .
N3C Co1C Co2C 96.9(2) . .
N1C Co1C Co2C 50.8(2) . .
N4C Co1C Co2C 66.0(4) . .
P1C Co1C Co2C 152.62(11) . .
Co3C Co1C Co2C 59.96(6) . .
N1C Co2C N2C 96.0(3) . .
N1C Co2C N5C 162.0(4) . .
N2C Co2C N5C 77.9(4) . .
N1C Co2C P2C 99.7(3) . .
N2C Co2C P2C 106.3(2) . .
N5C Co2C P2C 98.3(4) . .
N1C Co2C Co3C 97.3(2) . .
N2C Co2C Co3C 50.8(2) . .
N5C Co2C Co3C 65.6(4) . .
P2C Co2C Co3C 152.94(10) . .
N1C Co2C Co1C 52.0(2) . .
N2C Co2C Co1C 96.3(2) . .
N5C Co2C Co1C 111.3(4) . .
P2C Co2C Co1C 145.93(10) . .
Co3C Co2C Co1C 59.96(6) . .
N2C Co3C N3C 95.5(3) . .
N2C Co3C N6C 161.9(4) . .
N3C Co3C N6C 78.5(4) . .
N2C Co3C P3C 100.2(3) . .
N3C Co3C P3C 106.0(3) . .
N6C Co3C P3C 97.9(4) . .
N2C Co3C N5C 68.3(3) . .
N3C Co3C N5C 144.0(3) . .
N6C Co3C N5C 106.7(4) . .
P3C Co3C N5C 108.3(2) . .
N2C Co3C Co2C 51.6(2) . .
N3C Co3C Co2C 96.2(2) . .
N6C Co3C Co2C 111.6(3) . .
P3C Co3C Co2C 146.16(10) . .
N5C Co3C Co2C 48.3(2) . .
N2C Co3C Co1C 97.1(2) . .
N3C Co3C Co1C 50.8(2) . .
N6C Co3C Co1C 65.9(4) . .
P3C Co3C Co1C 152.55(11) . .
N5C Co3C Co1C 97.8(2) . .
Co2C Co3C Co1C 60.09(6) . .
C42C P1C C43C 102.0(5) . .
C42C P1C C44C 101.5(4) . .
C43C P1C C44C 101.3(5) . .
C42C P1C Co1C 115.8(4) . .
C43C P1C Co1C 119.1(4) . .
C44C P1C Co1C 114.5(3) . .
C50C P2C C52C 101.5(5) . .
C50C P2C C51C 101.5(5) . .
C52C P2C C51C 101.5(5) . .
C50C P2C Co2C 115.5(4) . .
C52C P2C Co2C 114.9(3) . .
C51C P2C Co2C 119.5(4) . .
C60C P3C C58C 101.8(5) . .
C60C P3C C59C 102.1(5) . .
C58C P3C C59C 101.0(6) . .
C60C P3C Co3C 114.5(3) . .
C58C P3C Co3C 119.3(4) . .
C59C P3C Co3C 115.7(4) . .
C6C N1C C3C 114.8(7) . .
C6C N1C Co2C 108.7(6) . .
C3C N1C Co2C 118.7(6) . .
C6C N1C Co1C 107.7(6) . .
C3C N1C Co1C 123.7(6) . .
Co2C N1C Co1C 77.3(3) . .
C12C N2C C4C 113.4(7) . .
C12C N2C Co3C 108.3(6) . .
C4C N2C Co3C 119.7(6) . .
C12C N2C Co2C 108.7(6) . .
C4C N2C Co2C 123.8(6) . .
Co3C N2C Co2C 77.6(3) . .
C18C N3C C5C 114.2(8) . .
C18C N3C Co1C 107.8(6) . .
C5C N3C Co1C 120.6(7) . .
C18C N3C Co3C 107.8(6) . .
C5C N3C Co3C 123.5(6) . .
Co1C N3C Co3C 77.3(3) . .
C11C N4C C24L 117.8(12) . .
C11C N4C C24C 116.6(11) . .
C24L N4C C24C 13(2) . .
C11C N4C Co1C 107.6(6) . .
C24L N4C Co1C 127.4(12) . .
C24C N4C Co1C 119.8(12) . .
C17C N5C C30L 116.1(12) . .
C17C N5C C30C 116.7(10) . .
C30L N5C C30C 10.7(19) . .
C17C N5C Co2C 107.6(6) . .
C30L N5C Co2C 127.6(12) . .
C30C N5C Co2C 120.0(10) . .
C17C N5C Co3C 96.1(6) . .
C30L N5C Co3C 131.8(14) . .
C30C N5C Co3C 139.2(11) . .
Co2C N5C Co3C 66.0(3) . .
C23C N6C C36L 118.5(12) . .
C23C N6C C36C 114.9(10) . .
C36L N6C C36C 11.9(17) . .
C23C N6C Co3C 107.5(6) . .
C36L N6C Co3C 126.4(12) . .
C36C N6C Co3C 121.6(11) . .
C2C C1C H1CA 109.5 . .
C2C C1C H1CB 109.5 . .
H1CA C1C H1CB 109.5 . .
C2C C1C H1CC 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
C1C C2C C3C 108.2(9) . .
C1C C2C C4C 107.0(9) . .
C3C C2C C4C 111.2(9) . .
C1C C2C C5C 107.7(9) . .
C3C C2C C5C 112.8(9) . .
C4C C2C C5C 109.6(9) . .
N1C C3C C2C 116.2(8) . .
N1C C3C H3CA 108.2 . .
C2C C3C H3CA 108.2 . .
N1C C3C H3CB 108.2 . .
C2C C3C H3CB 108.2 . .
H3CA C3C H3CB 107.4 . .
N2C C4C C2C 115.0(8) . .
N2C C4C H4CA 108.5 . .
C2C C4C H4CA 108.5 . .
N2C C4C H4CB 108.5 . .
C2C C4C H4CB 108.5 . .
H4CA C4C H4CB 107.5 . .
N3C C5C C2C 115.8(8) . .
N3C C5C H5CA 108.3 . .
C2C C5C H5CA 108.3 . .
N3C C5C H5CB 108.3 . .
C2C C5C H5CB 108.3 . .
H5CA C5C H5CB 107.4 . .
N1C C6C C7C 125.6(6) . .
N1C C6C C11C 114.4(6) . .
C7C C6C C11C 120.0 . .
C6C C7C C8C 120.0 . .
C6C C7C H7C 120.0 . .
C8C C7C H7C 120.0 . .
C7C C8C C9C 120.0 . .
C7C C8C H8C 120.0 . .
C9C C8C H8C 120.0 . .
C10C C9C C8C 120.0 . .
C10C C9C H9C 120.0 . .
C8C C9C H9C 120.0 . .
C11C C10C C9C 120.0 . .
C11C C10C H10G 120.0 . .
C9C C10C H10G 120.0 . .
C10C C11C C6C 120.0 . .
C10C C11C N4C 126.8(6) . .
C6C C11C N4C 113.2(6) . .
C13C C12C C17C 120.0 . .
C13C C12C N2C 126.2(6) . .
C17C C12C N2C 113.8(6) . .
C12C C13C C14C 120.0 . .
C12C C13C H13D 120.0 . .
C14C C13C H13D 120.0 . .
C13C C14C C15C 120.0 . .
C13C C14C H14D 120.0 . .
C15C C14C H14D 120.0 . .
C16C C15C C14C 120.0 . .
C16C C15C H15D 120.0 . .
C14C C15C H15D 120.0 . .
C15C C16C C17C 120.0 . .
C15C C16C H16D 120.0 . .
C17C C16C H16D 120.0 . .
C16C C17C C12C 120.0 . .
C16C C17C N5C 127.3(6) . .
C12C C17C N5C 112.7(6) . .
C19C C18C C23C 120.0 . .
C19C C18C N3C 125.8(6) . .
C23C C18C N3C 114.2(6) . .
C20C C19C C18C 120.0 . .
C20C C19C H19H 120.0 . .
C18C C19C H19H 120.0 . .
C19C C20C C21C 120.0 . .
C19C C20C H20H 120.0 . .
C21C C20C H20H 120.0 . .
C22C C21C C20C 120.0 . .
C22C C21C H21H 120.0 . .
C20C C21C H21H 120.0 . .
C21C C22C C23C 120.0 . .
C21C C22C H22H 120.0 . .
C23C C22C H22H 120.0 . .
C22C C23C C18C 120.0 . .
C22C C23C N6C 126.8(6) . .
C18C C23C N6C 113.2(6) . .
C25C C24C C29C 120.0 . .
C25C C24C N4C 114.8(17) . .
C29C C24C N4C 125.1(17) . .
C26C C25C C24C 120.0 . .
C26C C25C H25D 120.0 . .
C24C C25C H25D 120.0 . .
C25C C26C C27C 120.0 . .
C25C C26C H26D 120.0 . .
C27C C26C H26D 120.0 . .
C28C C27C C26C 120.0 . .
C28C C27C H27D 120.0 . .
C26C C27C H27D 120.0 . .
C29C C28C C27C 120.0 . .
C29C C28C H28D 120.0 . .
C27C C28C H28D 120.0 . .
C28C C29C C24C 120.0 . .
C28C C29C H29D 120.0 . .
C24C C29C H29D 120.0 . .
C25L C24L C29L 120.0 . .
C25L C24L N4C 126.0(17) . .
C29L C24L N4C 113.3(18) . .
C26L C25L C24L 120.0 . .
C26L C25L H25E 120.0 . .
C24L C25L H25E 120.0 . .
C25L C26L C27L 120.0 . .
C25L C26L H26E 120.0 . .
C27L C26L H26E 120.0 . .
C26L C27L C28L 120.0 . .
C26L C27L H27E 120.0 . .
C28L C27L H27E 120.0 . .
C29L C28L C27L 120.0 . .
C29L C28L H28E 120.0 . .
C27L C28L H28E 120.0 . .
C28L C29L C24L 120.0 . .
C28L C29L H29E 120.0 . .
C24L C29L H29E 120.0 . .
C31C C30C C35C 120.0 . .
C31C C30C N5C 126.4(16) . .
C35C C30C N5C 113.6(16) . .
C32C C31C C30C 120.0 . .
C32C C31C H31D 120.0 . .
C30C C31C H31D 120.0 . .
C33C C32C C31C 120.0 . .
C33C C32C H32D 120.0 . .
C31C C32C H32D 120.0 . .
C32C C33C C34C 120.0 . .
C32C C33C H33D 120.0 . .
C34C C33C H33D 120.0 . .
C35C C34C C33C 120.0 . .
C35C C34C H34D 120.0 . .
C33C C34C H34D 120.0 . .
C34C C35C C30C 120.0 . .
C34C C35C H35D 120.0 . .
C30C C35C H35D 120.0 . .
C31L C30L C35L 120.0 . .
C31L C30L N5C 111.2(18) . .
C35L C30L N5C 128.4(17) . .
C30L C31L C32L 120.0 . .
C30L C31L H31E 120.0 . .
C32L C31L H31E 120.0 . .
C31L C32L C33L 120.0 . .
C31L C32L H32E 120.0 . .
C33L C32L H32E 120.0 . .
C34L C33L C32L 120.0 . .
C34L C33L H33E 120.0 . .
C32L C33L H33E 120.0 . .
C33L C34L C35L 120.0 . .
C33L C34L H34E 120.0 . .
C35L C34L H34E 120.0 . .
C34L C35L C30L 120.0 . .
C34L C35L H35E 120.0 . .
C30L C35L H35E 120.0 . .
C37C C36C C41C 120.0 . .
C37C C36C N6C 124.3(16) . .
C41C C36C N6C 115.6(16) . .
C38C C37C C36C 120.0 . .
C38C C37C H37D 120.0 . .
C36C C37C H37D 120.0 . .
C37C C38C C39C 120.0 . .
C37C C38C H38D 120.0 . .
C39C C38C H38D 120.0 . .
C40C C39C C38C 120.0 . .
C40C C39C H39D 120.0 . .
C38C C39C H39D 120.0 . .
C39C C40C C41C 120.0 . .
C39C C40C H40D 120.0 . .
C41C C40C H40D 120.0 . .
C40C C41C C36C 120.0 . .
C40C C41C H41D 120.0 . .
C36C C41C H41D 120.0 . .
C37L C36L C41L 120.0 . .
C37L C36L N6C 113.4(18) . .
C41L C36L N6C 125.6(17) . .
C36L C37L C38L 120.0 . .
C36L C37L H37E 120.0 . .
C38L C37L H37E 120.0 . .
C37L C38L C39L 120.0 . .
C37L C38L H38E 120.0 . .
C39L C38L H38E 120.0 . .
C40L C39L C38L 120.0 . .
C40L C39L H39E 120.0 . .
C38L C39L H39E 120.0 . .
C41L C40L C39L 120.0 . .
C41L C40L H40E 120.0 . .
C39L C40L H40E 120.0 . .
C40L C41L C36L 120.0 . .
C40L C41L H41E 120.0 . .
C36L C41L H41E 120.0 . .
P1C C42C H42P 109.5 . .
P1C C42C H42Q 109.5 . .
H42P C42C H42Q 109.5 . .
P1C C42C H42R 109.5 . .
H42P C42C H42R 109.5 . .
H42Q C42C H42R 109.5 . .
P1C C43C H43P 109.5 . .
P1C C43C H43Q 109.5 . .
H43P C43C H43Q 109.5 . .
P1C C43C H43R 109.5 . .
H43P C43C H43R 109.5 . .
H43Q C43C H43R 109.5 . .
C45C C44C C49C 120.0 . .
C45C C44C P1C 121.5(5) . .
C49C C44C P1C 118.4(5) . .
C44C C45C C46C 120.0 . .
C44C C45C H45F 120.0 . .
C46C C45C H45F 120.0 . .
C47C C46C C45C 120.0 . .
C47C C46C H46F 120.0 . .
C45C C46C H46F 120.0 . .
C46C C47C C48C 120.0 . .
C46C C47C H47F 120.0 . .
C48C C47C H47F 120.0 . .
C47C C48C C49C 120.0 . .
C47C C48C H48F 120.0 . .
C49C C48C H48F 120.0 . .
C48C C49C C44C 120.0 . .
C48C C49C H49F 120.0 . .
C44C C49C H49F 120.0 . .
P2C C50C H50J 109.5 . .
P2C C50C H50K 109.5 . .
H50J C50C H50K 109.5 . .
P2C C50C H50L 109.5 . .
H50J C50C H50L 109.5 . .
H50K C50C H50L 109.5 . .
P2C C51C H51J 109.5 . .
P2C C51C H51K 109.5 . .
H51J C51C H51K 109.5 . .
P2C C51C H51L 109.5 . .
H51J C51C H51L 109.5 . .
H51K C51C H51L 109.5 . .
C53C C52C C57C 120.0 . .
C53C C52C P2C 121.0(4) . .
C57C C52C P2C 118.9(4) . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C53C C54C C55C 120.0 . .
C53C C54C H54C 120.0 . .
C55C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C H55C 120.0 . .
C54C C55C H55C 120.0 . .
C55C C56C C57C 120.0 . .
C55C C56C H56C 120.0 . .
C57C C56C H56C 120.0 . .
C56C C57C C52C 120.0 . .
C56C C57C H57C 120.0 . .
C52C C57C H57C 120.0 . .
P3C C58C H58J 109.5 . .
P3C C58C H58K 109.5 . .
H58J C58C H58K 109.5 . .
P3C C58C H58L 109.5 . .
H58J C58C H58L 109.5 . .
H58K C58C H58L 109.5 . .
P3C C59C H59J 109.5 . .
P3C C59C H59K 109.5 . .
H59J C59C H59K 109.5 . .
P3C C59C H59L 109.5 . .
H59J C59C H59L 109.5 . .
H59K C59C H59L 109.5 . .
C61C C60C C65C 120.0 . .
C61C C60C P3C 120.8(4) . .
C65C C60C P3C 119.1(4) . .
C60C C61C C62C 120.0 . .
C60C C61C H61C 120.0 . .
C62C C61C H61C 120.0 . .
C63C C62C C61C 120.0 . .
C63C C62C H62C 120.0 . .
C61C C62C H62C 120.0 . .
C62C C63C C64C 120.0 . .
C62C C63C H63C 120.0 . .
C64C C63C H63C 120.0 . .
C65C C64C C63C 120.0 . .
C65C C64C H64C 120.0 . .
C63C C64C H64C 120.0 . .
C64C C65C C60C 120.0 . .
C64C C65C H65C 120.0 . .
C60C C65C H65C 120.0 . .
N3D Co1D N1D 94.8(3) . .
N3D Co1D N4D 159.5(4) . .
N1D Co1D N4D 74.4(3) . .
N3D Co1D P1D 100.6(2) . .
N1D Co1D P1D 106.7(2) . .
N4D Co1D P1D 99.1(3) . .
N3D Co1D N6D 69.3(3) . .
N1D Co1D N6D 147.5(3) . .
N4D Co1D N6D 110.8(3) . .
P1D Co1D N6D 104.0(2) . .
N3D Co1D Co3D 52.9(2) . .
N1D Co1D Co3D 96.3(2) . .
N4D Co1D Co3D 110.2(3) . .
P1D Co1D Co3D 146.71(9) . .
N6D Co1D Co3D 51.3(2) . .
N3D Co1D Co2D 97.6(2) . .
N1D Co1D Co2D 51.3(2) . .
N4D Co1D Co2D 62.0(3) . .
P1D Co1D Co2D 152.64(9) . .
N6D Co1D Co2D 101.4(2) . .
Co3D Co1D Co2D 60.05(5) . .
N1D Co2D N2D 94.9(3) . .
N1D Co2D N5D 158.8(3) . .
N2D Co2D N5D 73.9(3) . .
N1D Co2D P2D 100.8(2) . .
N2D Co2D P2D 106.6(2) . .
N5D Co2D P2D 99.7(3) . .
N1D Co2D N4D 68.9(3) . .
N2D Co2D N4D 147.3(3) . .
N5D Co2D N4D 111.0(3) . .
P2D Co2D N4D 104.4(2) . .
N1D Co2D Co1D 52.7(2) . .
N2D Co2D Co1D 96.5(2) . .
N5D Co2D Co1D 109.8(3) . .
P2D Co2D Co1D 146.69(9) . .
N4D Co2D Co1D 51.0(2) . .
N1D Co2D Co3D 97.3(2) . .
N2D Co2D Co3D 51.3(2) . .
N5D Co2D Co3D 61.6(3) . .
P2D Co2D Co3D 152.71(9) . .
N4D Co2D Co3D 101.2(2) . .
Co1D Co2D Co3D 59.95(5) . .
N2D Co3D N3D 95.1(3) . .
N2D Co3D N6D 159.4(3) . .
N3D Co3D N6D 74.3(3) . .
N2D Co3D P3D 100.5(2) . .
N3D Co3D P3D 106.9(2) . .
N6D Co3D P3D 99.6(3) . .
N2D Co3D N5D 68.8(3) . .
N3D Co3D N5D 147.2(3) . .
N6D Co3D N5D 110.8(3) . .
P3D Co3D N5D 104.2(2) . .
N2D Co3D Co1D 97.7(2) . .
N3D Co3D Co1D 51.1(2) . .
N6D Co3D Co1D 61.8(3) . .
P3D Co3D Co1D 152.76(9) . .
N5D Co3D Co1D 101.2(2) . .
N2D Co3D Co2D 52.8(2) . .
N3D Co3D Co2D 96.3(2) . .
N6D Co3D Co2D 109.8(3) . .
P3D Co3D Co2D 146.61(9) . .
N5D Co3D Co2D 51.0(2) . .
Co1D Co3D Co2D 60.00(5) . .
C43D P1D C44D 101.5(4) . .
C43D P1D C42D 99.3(5) . .
C44D P1D C42D 103.7(4) . .
C43D P1D Co1D 119.2(3) . .
C44D P1D Co1D 113.5(2) . .
C42D P1D Co1D 117.0(3) . .
C52D P2D C50D 101.4(4) . .
C52D P2D C51D 103.0(4) . .
C50D P2D C51D 99.9(5) . .
C52D P2D Co2D 113.9(2) . .
C50D P2D Co2D 118.8(4) . .
C51D P2D Co2D 117.3(3) . .
C60D P3D C59D 101.8(4) . .
C60D P3D C58D 103.5(4) . .
C59D P3D C58D 98.9(5) . .
C60D P3D Co3D 113.7(2) . .
C59D P3D Co3D 119.0(3) . .
C58D P3D Co3D 117.3(3) . .
C6D N1D C3D 112.3(7) . .
C6D N1D Co2D 111.2(5) . .
C3D N1D Co2D 121.1(6) . .
C6D N1D Co1D 109.1(5) . .
C3D N1D Co1D 122.1(6) . .
Co2D N1D Co1D 76.1(3) . .
C12D N2D C4D 112.3(7) . .
C12D N2D Co3D 111.9(5) . .
C4D N2D Co3D 121.0(6) . .
C12D N2D Co2D 109.3(5) . .
C4D N2D Co2D 121.6(6) . .
Co3D N2D Co2D 75.9(3) . .
C18D N3D C5D 111.9(7) . .
C18D N3D Co1D 112.0(5) . .
C5D N3D Co1D 121.2(6) . .
C18D N3D Co3D 108.9(6) . .
C5D N3D Co3D 122.1(6) . .
Co1D N3D Co3D 76.1(3) . .
C11D N4D C24M 116.4(15) . .
C11D N4D C24D 111.2(11) . .
C24M N4D C24D 12.0(18) . .
C11D N4D Co1D 107.1(5) . .
C24M N4D Co1D 130.0(13) . .
C24D N4D Co1D 127.1(9) . .
C11D N4D Co2D 102.5(5) . .
C24M N4D Co2D 122.1(17) . .
C24D N4D Co2D 133.8(12) . .
Co1D N4D Co2D 67.1(3) . .
C17D N5D C30M 113.5(14) . .
C17D N5D C30D 111.8(12) . .
C30M N5D C30D 11.0(16) . .
C17D N5D Co2D 107.1(5) . .
C30M N5D Co2D 131.1(12) . .
C30D N5D Co2D 125.0(11) . .
C17D N5D Co3D 102.9(5) . .
C30M N5D Co3D 125.0(16) . .
C30D N5D Co3D 134.3(14) . .
Co2D N5D Co3D 67.3(3) . .
C23D N6D C36D 114.8(10) . .
C23D N6D C36M 113.7(13) . .
C36D N6D C36M 7.2(19) . .
C23D N6D Co3D 105.5(5) . .
C36D N6D Co3D 129.2(9) . .
C36M N6D Co3D 125.0(14) . .
C23D N6D Co1D 102.4(5) . .
C36D N6D Co1D 127.9(10) . .
C36M N6D Co1D 133.8(14) . .
Co3D N6D Co1D 66.8(3) . .
C2D C1D H1DA 109.5 . .
C2D C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
C2D C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C4D C2D C5D 112.5(9) . .
C4D C2D C3D 111.5(8) . .
C5D C2D C3D 110.6(8) . .
C4D C2D C1D 108.2(9) . .
C5D C2D C1D 106.7(8) . .
C3D C2D C1D 107.0(9) . .
N1D C3D C2D 117.0(8) . .
N1D C3D H3DA 108.1 . .
C2D C3D H3DA 108.1 . .
N1D C3D H3DB 108.1 . .
C2D C3D H3DB 108.1 . .
H3DA C3D H3DB 107.3 . .
N2D C4D C2D 117.1(8) . .
N2D C4D H4DA 108.0 . .
C2D C4D H4DA 108.0 . .
N2D C4D H4DB 108.0 . .
C2D C4D H4DB 108.0 . .
H4DA C4D H4DB 107.3 . .
N3D C5D C2D 116.1(8) . .
N3D C5D H5DA 108.3 . .
C2D C5D H5DA 108.3 . .
N3D C5D H5DB 108.3 . .
C2D C5D H5DB 108.3 . .
H5DA C5D H5DB 107.4 . .
C7D C6D C11D 120.0 . .
C7D C6D N1D 127.2(5) . .
C11D C6D N1D 112.8(5) . .
C6D C7D C8D 120.0 . .
C6D C7D H7D 120.0 . .
C8D C7D H7D 120.0 . .
C9D C8D C7D 120.0 . .
C9D C8D H8D 120.0 . .
C7D C8D H8D 120.0 . .
C10D C9D C8D 120.0 . .
C10D C9D H9D 120.0 . .
C8D C9D H9D 120.0 . .
C9D C10D C11D 120.0 . .
C9D C10D H10F 120.0 . .
C11D C10D H10F 120.0 . .
C10D C11D C6D 120.0 . .
C10D C11D N4D 128.9(6) . .
C6D C11D N4D 111.1(6) . .
C13D C12D C17D 120.0 . .
C13D C12D N2D 127.2(5) . .
C17D C12D N2D 112.7(5) . .
C12D C13D C14D 120.0 . .
C12D C13D H13C 120.0 . .
C14D C13D H13C 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D H14C 120.0 . .
C13D C14D H14C 120.0 . .
C14D C15D C16D 120.0 . .
C14D C15D H15C 120.0 . .
C16D C15D H15C 120.0 . .
C17D C16D C15D 120.0 . .
C17D C16D H16C 120.0 . .
C15D C16D H16C 120.0 . .
C16D C17D C12D 120.0 . .
C16D C17D N5D 129.2(6) . .
C12D C17D N5D 110.8(6) . .
C19D C18D C23D 120.0 . .
C19D C18D N3D 127.4(5) . .
C23D C18D N3D 112.6(6) . .
C18D C19D C20D 120.0 . .
C18D C19D H19G 120.0 . .
C20D C19D H19G 120.0 . .
C21D C20D C19D 120.0 . .
C21D C20D H20G 120.0 . .
C19D C20D H20G 120.0 . .
C20D C21D C22D 120.0 . .
C20D C21D H21G 120.0 . .
C22D C21D H21G 120.0 . .
C23D C22D C21D 120.0 . .
C23D C22D H22G 120.0 . .
C21D C22D H22G 120.0 . .
C22D C23D C18D 120.0 . .
C22D C23D N6D 128.1(6) . .
C18D C23D N6D 111.9(6) . .
C25D C24D C29D 120.0 . .
C25D C24D N4D 115.4(14) . .
C29D C24D N4D 124.5(14) . .
C26D C25D C24D 120.0 . .
C26D C25D H25B 120.0 . .
C24D C25D H25B 120.0 . .
C25D C26D C27D 120.0 . .
C25D C26D H26B 120.0 . .
C27D C26D H26B 120.0 . .
C26D C27D C28D 120.0 . .
C26D C27D H27B 120.0 . .
C28D C27D H27B 120.0 . .
C27D C28D C29D 120.0 . .
C27D C28D H28B 120.0 . .
C29D C28D H28B 120.0 . .
C28D C29D C24D 120.0 . .
C28D C29D H29B 120.0 . .
C24D C29D H29B 120.0 . .
C25M C24M C29M 120.0 . .
C25M C24M N4D 128(2) . .
C29M C24M N4D 110(2) . .
C26M C25M C24M 120.0 . .
C26M C25M H25C 120.0 . .
C24M C25M H25C 120.0 . .
C27M C26M C25M 120.0 . .
C27M C26M H26C 120.0 . .
C25M C26M H26C 120.0 . .
C26M C27M C28M 120.0 . .
C26M C27M H27C 120.0 . .
C28M C27M H27C 120.0 . .
C27M C28M C29M 120.0 . .
C27M C28M H28C 120.0 . .
C29M C28M H28C 120.0 . .
C28M C29M C24M 120.0 . .
C28M C29M H29C 120.0 . .
C24M C29M H29C 120.0 . .
C31D C30D C35D 120.0 . .
C31D C30D N5D 112(2) . .
C35D C30D N5D 128(2) . .
C30D C31D C32D 120.0 . .
C30D C31D H31B 120.0 . .
C32D C31D H31B 120.0 . .
C33D C32D C31D 120.0 . .
C33D C32D H32B 120.0 . .
C31D C32D H32B 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33B 120.0 . .
C34D C33D H33B 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D H34B 120.0 . .
C33D C34D H34B 120.0 . .
C34D C35D C30D 120.0 . .
C34D C35D H35B 120.0 . .
C30D C35D H35B 120.0 . .
C31M C30M C35M 120.0 . .
C31M C30M N5D 129(2) . .
C35M C30M N5D 111(2) . .
C32M C31M C30M 120.0 . .
C32M C31M H31C 120.0 . .
C30M C31M H31C 120.0 . .
C31M C32M C33M 120.0 . .
C31M C32M H32C 120.0 . .
C33M C32M H32C 120.0 . .
C34M C33M C32M 120.0 . .
C34M C33M H33C 120.0 . .
C32M C33M H33C 120.0 . .
C35M C34M C33M 120.0 . .
C35M C34M H34C 120.0 . .
C33M C34M H34C 120.0 . .
C34M C35M C30M 120.0 . .
C34M C35M H35C 120.0 . .
C30M C35M H35C 120.0 . .
C37D C36D C41D 120.0 . .
C37D C36D N6D 118.1(13) . .
C41D C36D N6D 121.7(13) . .
C38D C37D C36D 120.0 . .
C38D C37D H37B 120.0 . .
C36D C37D H37B 120.0 . .
C37D C38D C39D 120.0 . .
C37D C38D H38B 120.0 . .
C39D C38D H38B 120.0 . .
C40D C39D C38D 120.0 . .
C40D C39D H39B 120.0 . .
C38D C39D H39B 120.0 . .
C41D C40D C39D 120.0 . .
C41D C40D H40B 120.0 . .
C39D C40D H40B 120.0 . .
C40D C41D C36D 120.0 . .
C40D C41D H41B 120.0 . .
C36D C41D H41B 120.0 . .
C37M C36M C41M 120.0 . .
C37M C36M N6D 125(2) . .
C41M C36M N6D 115(2) . .
C38M C37M C36M 120.0 . .
C38M C37M H37C 120.0 . .
C36M C37M H37C 120.0 . .
C37M C38M C39M 120.0 . .
C37M C38M H38C 120.0 . .
C39M C38M H38C 120.0 . .
C40M C39M C38M 120.0 . .
C40M C39M H39C 120.0 . .
C38M C39M H39C 120.0 . .
C39M C40M C41M 120.0 . .
C39M C40M H40C 120.0 . .
C41M C40M H40C 120.0 . .
C40M C41M C36M 120.0 . .
C40M C41M H41C 120.0 . .
C36M C41M H41C 120.0 . .
P1D C42D H42M 109.5 . .
P1D C42D H42N 109.5 . .
H42M C42D H42N 109.5 . .
P1D C42D H42O 109.5 . .
H42M C42D H42O 109.5 . .
H42N C42D H42O 109.5 . .
P1D C43D H43M 109.5 . .
P1D C43D H43N 109.5 . .
H43M C43D H43N 109.5 . .
P1D C43D H43O 109.5 . .
H43M C43D H43O 109.5 . .
H43N C43D H43O 109.5 . .
C45D C44D C49D 120.0 . .
C45D C44D P1D 120.4(4) . .
C49D C44D P1D 119.6(4) . .
C44D C45D C46D 120.0 . .
C44D C45D H45E 120.0 . .
C46D C45D H45E 120.0 . .
C47D C46D C45D 120.0 . .
C47D C46D H46E 120.0 . .
C45D C46D H46E 120.0 . .
C46D C47D C48D 120.0 . .
C46D C47D H47E 120.0 . .
C48D C47D H47E 120.0 . .
C47D C48D C49D 120.0 . .
C47D C48D H48E 120.0 . .
C49D C48D H48E 120.0 . .
C48D C49D C44D 120.0 . .
C48D C49D H49E 120.0 . .
C44D C49D H49E 120.0 . .
P2D C50D H50G 109.5 . .
P2D C50D H50H 109.5 . .
H50G C50D H50H 109.5 . .
P2D C50D H50I 109.5 . .
H50G C50D H50I 109.5 . .
H50H C50D H50I 109.5 . .
P2D C51D H51G 109.5 . .
P2D C51D H51H 109.5 . .
H51G C51D H51H 109.5 . .
P2D C51D H51I 109.5 . .
H51G C51D H51I 109.5 . .
H51H C51D H51I 109.5 . .
C53D C52D C57D 120.0 . .
C53D C52D P2D 120.6(4) . .
C57D C52D P2D 119.4(4) . .
C54D C53D C52D 120.0 . .
C54D C53D H53B 120.0 . .
C52D C53D H53B 120.0 . .
C53D C54D C55D 120.0 . .
C53D C54D H54B 120.0 . .
C55D C54D H54B 120.0 . .
C56D C55D C54D 120.0 . .
C56D C55D H55B 120.0 . .
C54D C55D H55B 120.0 . .
C55D C56D C57D 120.0 . .
C55D C56D H56B 120.0 . .
C57D C56D H56B 120.0 . .
C56D C57D C52D 120.0 . .
C56D C57D H57B 120.0 . .
C52D C57D H57B 120.0 . .
P3D C58D H58G 109.5 . .
P3D C58D H58H 109.5 . .
H58G C58D H58H 109.5 . .
P3D C58D H58I 109.5 . .
H58G C58D H58I 109.5 . .
H58H C58D H58I 109.5 . .
P3D C59D H59G 109.5 . .
P3D C59D H59H 109.5 . .
H59G C59D H59H 109.5 . .
P3D C59D H59I 109.5 . .
H59G C59D H59I 109.5 . .
H59H C59D H59I 109.5 . .
C61D C60D C65D 120.0 . .
C61D C60D P3D 119.6(4) . .
C65D C60D P3D 120.4(4) . .
C62D C61D C60D 120.0 . .
C62D C61D H61B 120.0 . .
C60D C61D H61B 120.0 . .
C61D C62D C63D 120.0 . .
C61D C62D H62B 120.0 . .
C63D C62D H62B 120.0 . .
C64D C63D C62D 120.0 . .
C64D C63D H63B 120.0 . .
C62D C63D H63B 120.0 . .
C65D C64D C63D 120.0 . .
C65D C64D H64B 120.0 . .
C63D C64D H64B 120.0 . .
C64D C65D C60D 120.0 . .
C64D C65D H65B 120.0 . .
C60D C65D H65B 120.0 . .
N1E Co1E N1E 93.6(4) . 2
N1E Co1E N2E 153.8(3) . 2
N1E Co1E N2E 73.8(3) 2 2
N1E Co1E N2E 72.1(3) . .
N1E Co1E N2E 150.8(3) 2 .
N2E Co1E N2E 107.9(5) 2 .
N1E Co1E P1E 101.0(2) . .
N1E Co1E P1E 102.4(2) 2 .
N2E Co1E P1E 104.1(2) 2 .
N2E Co1E P1E 105.2(2) . .
N1E Co1E Co1E 97.0(2) . 2
N1E Co1E Co1E 52.5(2) 2 2
N2E Co1E Co1E 57.0(2) 2 2
N2E Co1E Co1E 102.9(2) . 2
P1E Co1E Co1E 150.18(10) . 2
N1E Co1E Co1E 52.6(2) . 3
N1E Co1E Co1E 96.9(2) 2 3
N2E Co1E Co1E 105.2(2) 2 3
N2E Co1E Co1E 54.1(2) . 3
P1E Co1E Co1E 148.38(10) . 3
Co1E Co1E Co1E 60.001(1) 2 3
C42E P1E C43E 100.8(5) . .
C42E P1E C44E 100.2(4) . .
C43E P1E C44E 102.9(4) . .
C42E P1E Co1E 119.1(3) . .
C43E P1E Co1E 117.9(4) . .
C44E P1E Co1E 113.3(2) . .
C6E N1E C3E 114.0(7) . .
C6E N1E Co1E 108.4(5) . .
C3E N1E Co1E 120.5(6) . .
C6E N1E Co1E 108.6(5) . 3
C3E N1E Co1E 124.3(6) . 3
Co1E N1E Co1E 74.9(3) . 3
C11E N2E C18E 109.2(7) . .
C11E N2E Co1E 106.0(5) . 3
C18E N2E Co1E 131.5(6) . 3
C11E N2E Co1E 102.6(5) . .
C18E N2E Co1E 131.3(6) . .
Co1E N2E Co1E 68.9(2) 3 .
C2E C1E H1EA 109.5 . .
C2E C1E H1EB 109.5 . .
H1EA C1E H1EB 109.5 . .
C2E C1E H1EC 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
C1E C2E C3E 107.7(7) . .
C1E C2E C3E 107.7(7) . 3
C3E C2E C3E 111.2(6) . 3
C1E C2E C3E 107.7(7) . 2
C3E C2E C3E 111.2(6) . 2
C3E C2E C3E 111.2(6) 3 2
N1E C3E C2E 116.8(9) . .
N1E C3E H3EA 108.1 . .
C2E C3E H3EA 108.1 . .
N1E C3E H3EB 108.1 . .
C2E C3E H3EB 108.1 . .
H3EA C3E H3EB 107.3 . .
C7E C6E C11E 120.0 . .
C7E C6E N1E 126.6(5) . .
C11E C6E N1E 113.4(5) . .
C6E C7E C8E 120.0 . .
C6E C7E H7E 120.0 . .
C8E C7E H7E 120.0 . .
C9E C8E C7E 120.0 . .
C9E C8E H8E 120.0 . .
C7E C8E H8E 120.0 . .
C10E C9E C8E 120.0 . .
C10E C9E H9E 120.0 . .
C8E C9E H9E 120.0 . .
C9E C10E C11E 120.0 . .
C9E C10E H10I 120.0 . .
C11E C10E H10I 120.0 . .
C10E C11E C6E 120.0 . .
C10E C11E N2E 128.8(5) . .
C6E C11E N2E 111.2(5) . .
C19E C18E C23E 120.0 . .
C19E C18E N2E 119.5(7) . .
C23E C18E N2E 120.5(7) . .
C20E C19E C18E 120.0 . .
C20E C19E H19L 120.0 . .
C18E C19E H19L 120.0 . .
C19E C20E C21E 120.0 . .
C19E C20E H20J 120.0 . .
C21E C20E H20J 120.0 . .
C22E C21E C20E 120.0 . .
C22E C21E H21J 120.0 . .
C20E C21E H21J 120.0 . .
C21E C22E C23E 120.0 . .
C21E C22E H22J 120.0 . .
C23E C22E H22J 120.0 . .
C22E C23E C18E 120.0 . .
C22E C23E H23E 120.0 . .
C18E C23E H23E 120.0 . .
P1E C42E H42V 109.5 . .
P1E C42E H42W 109.5 . .
H42V C42E H42W 109.5 . .
P1E C42E H42X 109.5 . .
H42V C42E H42X 109.5 . .
H42W C42E H42X 109.5 . .
P1E C43E H43V 109.5 . .
P1E C43E H43W 109.5 . .
H43V C43E H43W 109.5 . .
P1E C43E H43X 109.5 . .
H43V C43E H43X 109.5 . .
H43W C43E H43X 109.5 . .
C45E C44E C49E 120.0 . .
C45E C44E P1E 121.8(4) . .
C49E C44E P1E 118.2(4) . .
C44E C45E C46E 120.0 . .
C44E C45E H45H 120.0 . .
C46E C45E H45H 120.0 . .
C47E C46E C45E 120.0 . .
C47E C46E H46H 120.0 . .
C45E C46E H46H 120.0 . .
C48E C47E C46E 120.0 . .
C48E C47E H47H 120.0 . .
C46E C47E H47H 120.0 . .
C47E C48E C49E 120.0 . .
C47E C48E H48H 120.0 . .
C49E C48E H48H 120.0 . .
C48E C49E C44E 120.0 . .
C48E C49E H49H 120.0 . .
C44E C49E H49H 120.0 . .
N1F Co1F N1F 94.4(5) 2 .
N1F Co1F N5F 158.5(3) 2 .
N1F Co1F N5F 74.4(3) . .
N1F Co1F P1F 101.0(2) 2 .
N1F Co1F P1F 106.4(2) . .
N5F Co1F P1F 99.7(3) . .
N1F Co1F N5F 69.1(3) 2 2
N1F Co1F N5F 147.7(3) . 2
N5F Co1F N5F 111.0(5) . 2
P1F Co1F N5F 104.0(2) . 2
N1F Co1F Co1F 52.5(2) 2 2
N1F Co1F Co1F 96.5(2) . 2
N5F Co1F Co1F 109.7(3) . 2
P1F Co1F Co1F 146.71(10) . 2
N5F Co1F Co1F 51.2(2) 2 2
N1F Co1F Co1F 97.1(2) 2 3
N1F Co1F Co1F 51.7(2) . 3
N5F Co1F Co1F 61.5(3) . 3
P1F Co1F Co1F 152.69(10) . 3
N5F Co1F Co1F 101.4(2) 2 3
Co1F Co1F Co1F 60.0 2 3
C44F P1F C43F 103.3(4) . .
C44F P1F C42F 102.4(4) . .
C43F P1F C42F 99.9(5) . .
C44F P1F Co1F 113.5(2) . .
C43F P1F Co1F 116.9(3) . .
C42F P1F Co1F 118.6(3) . .
C11F N1F C3F 112.2(7) . .
C11F N1F Co1F 110.4(5) . 3
C3F N1F Co1F 120.8(6) . 3
C11F N1F Co1F 109.2(5) . .
C3F N1F Co1F 123.5(6) . .
Co1F N1F Co1F 75.8(3) 3 .
C6F N5F C18F 113.5(7) . .
C6F N5F Co1F 106.7(5) . .
C18F N5F Co1F 127.4(6) . .
C6F N5F Co1F 102.9(6) . 3
C18F N5F Co1F 130.1(6) . 3
Co1F N5F Co1F 67.3(3) . 3
C2F C1F H1FA 109.5 . .
C2F C1F H1FB 109.5 . .
H1FA C1F H1FB 109.5 . .
C2F C1F H1FC 109.5 . .
H1FA C1F H1FC 109.5 . .
H1FB C1F H1FC 109.5 . .
C1F C2F C3F 108.7(7) . .
C1F C2F C3F 108.7(7) . 2
C3F C2F C3F 110.2(7) . 2
C1F C2F C3F 108.7(7) . 3
C3F C2F C3F 110.2(7) . 3
C3F C2F C3F 110.2(7) 2 3
N1F C3F C2F 117.6(10) . .
N1F C3F H3FA 107.9 . .
C2F C3F H3FA 107.9 . .
N1F C3F H3FB 107.9 . .
C2F C3F H3FB 107.9 . .
H3FA C3F H3FB 107.2 . .
C7F C6F C11F 120.0 . .
C7F C6F N5F 128.7(6) . .
C11F C6F N5F 111.3(6) . .
C6F C7F C8F 120.0 . .
C6F C7F H7F 120.0 . .
C8F C7F H7F 120.0 . .
C7F C8F C9F 120.0 . .
C7F C8F H8F 120.0 . .
C9F C8F H8F 120.0 . .
C10F C9F C8F 120.0 . .
C10F C9F H9F 120.0 . .
C8F C9F H9F 120.0 . .
C11F C10F C9F 120.0 . .
C11F C10F H10H 120.0 . .
C9F C10F H10H 120.0 . .
C10F C11F C6F 120.0 . .
C10F C11F N1F 127.0(6) . .
C6F C11F N1F 112.9(6) . .
C19F C18F C23F 120.0 . .
C19F C18F N5F 119.9(5) . .
C23F C18F N5F 120.1(5) . .
C20F C19F C18F 120.0 . .
C20F C19F H19K 120.0 . .
C18F C19F H19K 120.0 . .
C21F C20F C19F 120.0 . .
C21F C20F H20I 120.0 . .
C19F C20F H20I 120.0 . .
C20F C21F C22F 120.0 . .
C20F C21F H21I 120.0 . .
C22F C21F H21I 120.0 . .
C21F C22F C23F 120.0 . .
C21F C22F H22I 120.0 . .
C23F C22F H22I 120.0 . .
C22F C23F C18F 120.0 . .
C22F C23F H23D 120.0 . .
C18F C23F H23D 120.0 . .
P1F C42F H42S 109.5 . .
P1F C42F H42T 109.5 . .
H42S C42F H42T 109.5 . .
P1F C42F H42U 109.5 . .
H42S C42F H42U 109.5 . .
H42T C42F H42U 109.5 . .
P1F C43F H43S 109.5 . .
P1F C43F H43T 109.5 . .
H43S C43F H43T 109.5 . .
P1F C43F H43U 109.5 . .
H43S C43F H43U 109.5 . .
H43T C43F H43U 109.5 . .
C45F C44F C49F 120.0 . .
C45F C44F P1F 120.7(4) . .
C49F C44F P1F 119.3(4) . .
C44F C45F C46F 120.0 . .
C44F C45F H45G 120.0 . .
C46F C45F H45G 120.0 . .
C47F C46F C45F 120.0 . .
C47F C46F H46G 120.0 . .
C45F C46F H46G 120.0 . .
C46F C47F C48F 120.0 . .
C46F C47F H47G 120.0 . .
C48F C47F H47G 120.0 . .
C47F C48F C49F 120.0 . .
C47F C48F H48G 120.0 . .
C49F C48F H48G 120.0 . .
C48F C49F C44F 120.0 . .
C48F C49F H49G 120.0 . .
C44F C49F H49G 120.0 . .
N1G Co1G N1G 93.4(5) . 2
N1G Co1G N4G 159.2(4) . 2
N1G Co1G N4G 75.5(3) 2 2
N1G Co1G P1G 101.0(2) . .
N1G Co1G P1G 107.0(2) 2 .
N4G Co1G P1G 99.2(3) 2 .
N1G Co1G N4G 70.5(3) . .
N1G Co1G N4G 147.1(3) 2 .
N4G Co1G N4G 109.5(5) 2 .
P1G Co1G N4G 104.2(2) . .
N1G Co1G Co1G 53.2(2) . 3
N1G Co1G Co1G 95.9(2) 2 3
N4G Co1G Co1G 109.6(3) 2 3
P1G Co1G Co1G 146.95(10) . 3
N4G Co1G Co1G 51.3(2) . 3
N1G Co1G Co1G 97.4(2) . 2
N1G Co1G Co1G 51.3(2) 2 2
N4G Co1G Co1G 61.9(3) 2 2
P1G Co1G Co1G 152.56(10) . 2
N4G Co1G Co1G 101.1(2) . 2
Co1G Co1G Co1G 60.0 3 2
C43G P1G C44G 102.4(7) . .
C43G P1G C42G 99.9(5) . .
C44G P1G C42G 100.2(8) . .
C43G P1G C44P 102.4(10) . .
C44G P1G C44P 2.7(17) . .
C42G P1G C44P 102.9(11) . .
C43G P1G Co1G 117.9(3) . .
C44G P1G Co1G 115.6(7) . .
C42G P1G Co1G 117.9(4) . .
C44P P1G Co1G 113.5(11) . .
C6P N1G C3G 115.8(12) . .
C6P N1G C6G 4(2) . .
C3G N1G C6G 112.9(16) . .
C6P N1G Co1G 109.0(12) . .
C3G N1G Co1G 121.7(7) . .
C6G N1G Co1G 109.7(17) . .
C6P N1G Co1G 105.4(11) . 3
C3G N1G Co1G 122.4(6) . 3
C6G N1G Co1G 109.2(16) . 3
Co1G N1G Co1G 75.5(3) . 3
C11G N4G C18P 112(2) . .
C11G N4G C18G 117.4(19) . .
C18P N4G C18G 6.7(18) . .
C11G N4G C11P 8(2) . .
C18P N4G C11P 109.2(16) . .
C18G N4G C11P 114.0(12) . .
C11G N4G Co1G 106.8(18) . 3
C18P N4G Co1G 133.0(14) . 3
C18G N4G Co1G 126.3(9) . 3
C11P N4G Co1G 105.6(11) . 3
C11G N4G Co1G 96.6(19) . .
C18P N4G Co1G 131.0(13) . .
C18G N4G Co1G 131.2(8) . .
C11P N4G Co1G 103.4(11) . .
Co1G N4G Co1G 66.8(3) 3 .
C2G C1G H1GA 109.5 . .
C2G C1G H1GB 109.5 . .
H1GA C1G H1GB 109.5 . .
C2G C1G H1GC 109.5 . .
H1GA C1G H1GC 109.5 . .
H1GB C1G H1GC 109.5 . .
C3G C2G C3G 111.6(7) 3 2
C3G C2G C3G 111.6(7) 3 .
C3G C2G C3G 111.6(7) 2 .
C3G C2G C1G 107.2(8) 3 .
C3G C2G C1G 107.2(8) 2 .
C3G C2G C1G 107.2(8) . .
N1G C3G C2G 117.0(10) . .
N1G C3G H3GA 108.1 . .
C2G C3G H3GA 108.1 . .
N1G C3G H3GB 108.1 . .
C2G C3G H3GB 108.1 . .
H3GA C3G H3GB 107.3 . .
C7G C6G C11G 120.0 . .
C7G C6G N1G 134(3) . .
C11G C6G N1G 106(3) . .
C8G C7G C6G 120.0 . .
C8G C7G H7G 120.0 . .
C6G C7G H7G 120.0 . .
C7G C8G C9G 120.0 . .
C7G C8G H8G 120.0 . .
C9G C8G H8G 120.0 . .
C10G C9G C8G 120.0 . .
C10G C9G H9G 120.0 . .
C8G C9G H9G 120.0 . .
C11G C10G C9G 120.0 . .
C11G C10G H10A 120.0 . .
C9G C10G H10A 120.0 . .
N4G C11G C10G 119(3) . .
N4G C11G C6G 121(3) . .
C10G C11G C6G 120.0 . .
N1G C6P C7P 120.8(18) . .
N1G C6P C11P 119.2(18) . .
C7P C6P C11P 120.0 . .
C8P C7P C6P 120.0 . .
C8P C7P H7P 120.0 . .
C6P C7P H7P 120.0 . .
C7P C8P C9P 120.0 . .
C7P C8P H8P 120.0 . .
C9P C8P H8P 120.0 . .
C10P C9P C8P 120.0 . .
C10P C9P H9P 120.0 . .
C8P C9P H9P 120.0 . .
C9P C10P C11P 120.0 . .
C9P C10P H10B 120.0 . .
C11P C10P H10B 120.0 . .
C10P C11P C6P 120.0 . .
C10P C11P N4G 132.6(18) . .
C6P C11P N4G 107.4(18) . .
C19G C18G C23G 120.0 . .
C19G C18G N4G 117.6(12) . .
C23G C18G N4G 122.3(12) . .
C18G C19G C20G 120.0 . .
C18G C19G H19A 120.0 . .
C20G C19G H19A 120.0 . .
C21G C20G C19G 120.0 . .
C21G C20G H20A 120.0 . .
C19G C20G H20A 120.0 . .
C20G C21G C22G 120.0 . .
C20G C21G H21A 120.0 . .
C22G C21G H21A 120.0 . .
C21G C22G C23G 120.0 . .
C21G C22G H22A 120.0 . .
C23G C22G H22A 120.0 . .
C22G C23G C18G 120.0 . .
C22G C23G H23 120.0 . .
C18G C23G H23 120.0 . .
N4G C18P C19P 128(2) . .
N4G C18P C23P 112(2) . .
C19P C18P C23P 120.0 . .
C18P C19P C20P 120.0 . .
C18P C19P H19B 120.0 . .
C20P C19P H19B 120.0 . .
C21P C20P C19P 120.0 . .
C21P C20P H20B 120.0 . .
C19P C20P H20B 120.0 . .
C22P C21P C20P 120.0 . .
C22P C21P H21B 120.0 . .
C20P C21P H21B 120.0 . .
C21P C22P C23P 120.0 . .
C21P C22P H22B 120.0 . .
C23P C22P H22B 120.0 . .
C22P C23P C18P 120.0 . .
C22P C23P H23A 120.0 . .
C18P C23P H23A 120.0 . .
P1G C42G H42D 109.5 . .
P1G C42G H42E 109.5 . .
H42D C42G H42E 109.5 . .
P1G C42G H42F 109.5 . .
H42D C42G H42F 109.5 . .
H42E C42G H42F 109.5 . .
P1G C43G H43D 109.5 . .
P1G C43G H43E 109.5 . .
H43D C43G H43E 109.5 . .
P1G C43G H43F 109.5 . .
H43D C43G H43F 109.5 . .
H43E C43G H43F 109.5 . .
C45G C44G C49G 120.0 . .
C45G C44G P1G 123.9(11) . .
C49G C44G P1G 116.1(11) . .
C44G C45G C46G 120.0 . .
C44G C45G H45A 120.0 . .
C46G C45G H45A 120.0 . .
C47G C46G C45G 120.0 . .
C47G C46G H46A 120.0 . .
C45G C46G H46A 120.0 . .
C46G C47G C48G 120.0 . .
C46G C47G H47A 120.0 . .
C48G C47G H47A 120.0 . .
C49G C48G C47G 120.0 . .
C49G C48G H48A 120.0 . .
C47G C48G H48A 120.0 . .
C48G C49G C44G 120.0 . .
C48G C49G H49A 120.0 . .
C44G C49G H49A 120.0 . .
C45P C44P C49P 120.0 . .
C45P C44P P1G 115.7(17) . .
C49P C44P P1G 124.3(17) . .
C46P C45P C44P 120.0 . .
C46P C45P H45B 120.0 . .
C44P C45P H45B 120.0 . .
C45P C46P C47P 120.0 . .
C45P C46P H46B 120.0 . .
C47P C46P H46B 120.0 . .
C48P C47P C46P 120.0 . .
C48P C47P H47B 120.0 . .
C46P C47P H47B 120.0 . .
C49P C48P C47P 120.0 . .
C49P C48P H48B 120.0 . .
C47P C48P H48B 120.0 . .
C48P C49P C44P 120.0 . .
C48P C49P H49B 120.0 . .
C44P C49P H49B 120.0 . .
N1H Co1H N1H 95.4(5) 2 .
N1H Co1H N4H 161.9(4) 2 .
N1H Co1H N4H 78.8(4) . .
N1H Co1H P1H 100.8(2) 2 .
N1H Co1H P1H 106.3(2) . .
N4H Co1H P1H 97.3(4) . .
N1H Co1H Co1H 51.2(2) 2 2
N1H Co1H Co1H 96.1(2) . 2
N4H Co1H Co1H 112.0(4) . 2
P1H Co1H Co1H 146.13(11) . 2
N1H Co1H Co1H 96.4(2) 2 3
N1H Co1H Co1H 50.7(2) . 3
N4H Co1H Co1H 66.5(4) . 3
P1H Co1H Co1H 152.72(11) . 3
Co1H Co1H Co1H 60.0 2 3
C43H P1H C42H 101.8(5) . .
C43H P1H C44H 101.5(5) . .
C42H P1H C44H 101.2(5) . .
C43H P1H Co1H 116.4(4) . .
C42H P1H Co1H 119.2(4) . .
C44H P1H Co1H 114.2(3) . .
C6H N1H C3H 112.3(7) . .
C6H N1H Co1H 108.2(6) . 3
C3H N1H Co1H 119.5(6) . 3
C6H N1H Co1H 108.8(6) . .
C3H N1H Co1H 125.0(6) . .
Co1H N1H Co1H 78.1(3) 3 .
C18Q N4H C11H 118.9(16) . .
C18Q N4H C18H 11(2) . .
C11H N4H C18H 118.1(10) . .
C18Q N4H Co1H 128.4(17) . .
C11H N4H Co1H 107.1(7) . .
C18H N4H Co1H 122.4(9) . .
C2H C1H H1HA 109.5 . .
C2H C1H H1HB 109.5 . .
H1HA C1H H1HB 109.5 . .
C2H C1H H1HC 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
C1H C2H C3H 107.6(8) . 3
C1H C2H C3H 107.6(8) . 2
C3H C2H C3H 111.3(7) 3 2
C1H C2H C3H 107.6(8) . .
C3H C2H C3H 111.3(7) 3 .
C3H C2H C3H 111.3(7) 2 .
N1H C3H C2H 114.6(10) . .
N1H C3H H3HA 108.6 . .
C2H C3H H3HA 108.6 . .
N1H C3H H3HB 108.6 . .
C2H C3H H3HB 108.6 . .
H3HA C3H H3HB 107.6 . .
C7H C6H C11H 120.0 . .
C7H C6H N1H 126.6(6) . .
C11H C6H N1H 113.4(6) . .
C8H C7H C6H 120.0 . .
C8H C7H H7H 120.0 . .
C6H C7H H7H 120.0 . .
C9H C8H C7H 120.0 . .
C9H C8H H8H 120.0 . .
C7H C8H H8H 120.0 . .
C10H C9H C8H 120.0 . .
C10H C9H H9H 120.0 . .
C8H C9H H9H 120.0 . .
C9H C10H C11H 120.0 . .
C9H C10H H10E 120.0 . .
C11H C10H H10E 120.0 . .
C10H C11H C6H 120.0 . .
C10H C11H N4H 126.3(6) . .
C6H C11H N4H 113.7(6) . .
C19H C18H C23H 120.0 . .
C19H C18H N4H 117.2(13) . .
C23H C18H N4H 122.7(13) . .
C20H C19H C18H 120.0 . .
C20H C19H H19E 120.0 . .
C18H C19H H19E 120.0 . .
C19H C20H C21H 120.0 . .
C19H C20H H20E 120.0 . .
C21H C20H H20E 120.0 . .
C22H C21H C20H 120.0 . .
C22H C21H H21E 120.0 . .
C20H C21H H21E 120.0 . .
C21H C22H C23H 120.0 . .
C21H C22H H22E 120.0 . .
C23H C22H H22E 120.0 . .
C22H C23H C18H 120.0 . .
C22H C23H H23B 120.0 . .
C18H C23H H23B 120.0 . .
C19Q C18Q C23Q 120.0 . .
C19Q C18Q N4H 128(2) . .
C23Q C18Q N4H 110(3) . .
C18Q C19Q C20Q 120.0 . .
C18Q C19Q H19F 120.0 . .
C20Q C19Q H19F 120.0 . .
C21Q C20Q C19Q 120.0 . .
C21Q C20Q H20F 120.0 . .
C19Q C20Q H20F 120.0 . .
C22Q C21Q C20Q 120.0 . .
C22Q C21Q H21F 120.0 . .
C20Q C21Q H21F 120.0 . .
C21Q C22Q C23Q 120.0 . .
C21Q C22Q H22F 120.0 . .
C23Q C22Q H22F 120.0 . .
C22Q C23Q C18Q 120.0 . .
C22Q C23Q H23C 120.0 . .
C18Q C23Q H23C 120.0 . .
P1H C42H H42J 109.5 . .
P1H C42H H42K 109.5 . .
H42J C42H H42K 109.5 . .
P1H C42H H42L 109.5 . .
H42J C42H H42L 109.5 . .
H42K C42H H42L 109.5 . .
P1H C43H H43J 109.5 . .
P1H C43H H43K 109.5 . .
H43J C43H H43K 109.5 . .
P1H C43H H43L 109.5 . .
H43J C43H H43L 109.5 . .
H43K C43H H43L 109.5 . .
C45H C44H C49H 120.0 . .
C45H C44H P1H 118.8(4) . .
C49H C44H P1H 121.2(4) . .
C46H C45H C44H 120.0 . .
C46H C45H H45D 120.0 . .
C44H C45H H45D 120.0 . .
C45H C46H C47H 120.0 . .
C45H C46H H46D 120.0 . .
C47H C46H H46D 120.0 . .
C48H C47H C46H 120.0 . .
C48H C47H H47D 120.0 . .
C46H C47H H47D 120.0 . .
C49H C48H C47H 120.0 . .
C49H C48H H48D 120.0 . .
C47H C48H H48D 120.0 . .
C48H C49H C44H 120.0 . .
C48H C49H H49D 120.0 . .
C44H C49H H49D 120.0 . .
C4S O1S C1S 106.8(17) . .
C2S C1S O1S 100(2) . .
C2S C1S H1SA 111.8 . .
O1S C1S H1SA 111.8 . .
C2S C1S H1SB 111.8 . .
O1S C1S H1SB 111.8 . .
H1SA C1S H1SB 109.5 . .
C1S C2S C3S 116(2) . .
C1S C2S H2SA 108.2 . .
C3S C2S H2SA 108.2 . .
C1S C2S H2SB 108.2 . .
C3S C2S H2SB 108.2 . .
H2SA C2S H2SB 107.4 . .
C4S C3S C2S 102(2) . .
C4S C3S H3SA 111.3 . .
C2S C3S H3SA 111.3 . .
C4S C3S H3SB 111.3 . .
C2S C3S H3SB 111.3 . .
H3SA C3S H3SB 109.2 . .
C3S C4S O1S 112(2) . .
C3S C4S H4SA 109.3 . .
O1S C4S H4SA 109.3 . .
C3S C4S H4SB 109.3 . .
O1S C4S H4SB 109.3 . .
H4SA C4S H4SB 107.9 . .
C9S O2S C6S 98.0(15) . .
C7S C6S O2S 109.1(19) . .
C7S C6S H6SA 109.9 . .
O2S C6S H6SA 109.9 . .
C7S C6S H6SB 109.9 . .
O2S C6S H6SB 109.9 . .
H6SA C6S H6SB 108.3 . .
C8S C7S C6S 108(2) . .
C8S C7S H7SA 110.0 . .
C6S C7S H7SA 110.0 . .
C8S C7S H7SB 110.0 . .
C6S C7S H7SB 110.0 . .
H7SA C7S H7SB 108.4 . .
C7S C8S C9S 110(2) . .
C7S C8S H8SA 109.6 . .
C9S C8S H8SA 109.6 . .
C7S C8S H8SB 109.6 . .
C9S C8S H8SB 109.6 . .
H8SA C8S H8SB 108.1 . .
C8S C9S O2S 110.3(18) . .
C8S C9S H9SA 109.6 . .
O2S C9S H9SA 109.6 . .
C8S C9S H9SB 109.6 . .
O2S C9S H9SB 109.6 . .
H9SA C9S H9SB 108.1 . .
C11S O3S C14S 107.8(15) . .
C12S C11S O3S 105.9(19) . .
C12S C11S H11A 110.5 . .
O3S C11S H11A 110.5 . .
C12S C11S H11B 110.5 . .
O3S C11S H11B 110.5 . .
H11A C11S H11B 108.7 . .
C11S C12S C13S 111.5(19) . .
C11S C12S H12A 109.3 . .
C13S C12S H12A 109.3 . .
C11S C12S H12B 109.3 . .
C13S C12S H12B 109.3 . .
H12A C12S H12B 108.0 . .
C12S C13S C14S 102.6(18) . .
C12S C13S H13E 111.2 . .
C14S C13S H13E 111.2 . .
C12S C13S H13F 111.2 . .
C14S C13S H13F 111.2 . .
H13E C13S H13F 109.2 . .
O3S C14S C13S 106.5(17) . .
O3S C14S H14E 110.4 . .
C13S C14S H14E 110.4 . .
O3S C14S H14F 110.4 . .
C13S C14S H14F 110.4 . .
H14E C14S H14F 108.6 . .
C19S O4S C16S 107.0(16) . .
C17S C16S O4S 98.7(17) . .
C17S C16S H16E 112.0 . .
O4S C16S H16E 112.0 . .
C17S C16S H16F 112.0 . .
O4S C16S H16F 112.0 . .
H16E C16S H16F 109.7 . .
C16S C17S C18S 113(2) . .
C16S C17S H17A 109.1 . .
C18S C17S H17A 109.1 . .
C16S C17S H17B 109.1 . .
C18S C17S H17B 109.1 . .
H17A C17S H17B 107.8 . .
C19S C18S C17S 107(2) . .
C19S C18S H18A 110.4 . .
C17S C18S H18A 110.4 . .
C19S C18S H18B 110.4 . .
C17S C18S H18B 110.4 . .
H18A C18S H18B 108.6 . .
C18S C19S O4S 108.7(18) . .
C18S C19S H19I 109.9 . .
O4S C19S H19I 109.9 . .
C18S C19S H19J 109.9 . .
O4S C19S H19J 109.9 . .
H19I C19S H19J 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A N3A 1.983(8) .
Co1A N1A 1.988(7) .
Co1A N6A 2.120(9) .
Co1A N4A 2.174(9) .
Co1A P1A 2.253(3) .
Co1A Co2A 2.4265(17) .
Co1A Co3A 2.4272(17) .
Co2A N2A 1.989(7) .
Co2A N1A 1.992(7) .
Co2A N4A 2.108(9) .
Co2A N5A 2.181(8) .
Co2A P2A 2.252(3) .
Co2A Co3A 2.4274(18) .
Co3A N2A 1.981(7) .
Co3A N3A 1.987(8) .
Co3A N5A 2.136(9) .
Co3A N6A 2.173(9) .
Co3A P3A 2.253(3) .
P1A C42A 1.805(10) .
P1A C43A 1.811(9) .
P1A C44A 1.843(6) .
P2A C50A 1.814(10) .
P2A C51A 1.818(10) .
P2A C52A 1.839(5) .
P3A C58A 1.818(10) .
P3A C59A 1.819(9) .
P3A C60A 1.842(6) .
N1A C6A 1.394(8) .
N1A C3A 1.460(11) .
N2A C12A 1.392(8) .
N2A C4A 1.461(11) .
N3A C18A 1.391(8) .
N3A C5A 1.475(11) .
N4A C11A 1.412(9) .
N4A C24A 1.468(9) .
N5A C17A 1.407(9) .
N5A C30A 1.456(9) .
N6A C23A 1.413(9) .
N6A C36A 1.461(9) .
C1A C2A 1.529(12) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C2A C3A 1.494(12) .
C2A C5A 1.501(13) .
C2A C4A 1.515(12) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6A C7A 1.3900 .
C6A C11A 1.3900 .
C7A C8A 1.3900 .
C7A H7A 0.9500 .
C8A C9A 1.3900 .
C8A H8A 0.9500 .
C9A C10A 1.3900 .
C9A H9A 0.9500 .
C10A C11A 1.3900 .
C10A H10 0.9500 .
C12A C13A 1.3900 .
C12A C17A 1.3900 .
C13A C14A 1.3900 .
C13A H13 0.9500 .
C14A C15A 1.3900 .
C14A H14 0.9500 .
C15A C16A 1.3900 .
C15A H15 0.9500 .
C16A C17A 1.3900 .
C16A H16 0.9500 .
C18A C19A 1.3900 .
C18A C23A 1.3900 .
C19A C20A 1.3900 .
C19A H19 0.9500 .
C20A C21A 1.3900 .
C20A H20 0.9500 .
C21A C22A 1.3900 .
C21A H21 0.9500 .
C22A C23A 1.3900 .
C22A H22 0.9500 .
C24A C25A 1.3900 .
C24A C29A 1.3900 .
C25A C26A 1.3900 .
C25A H25 0.9500 .
C26A C27A 1.3900 .
C26A H26 0.9500 .
C27A C28A 1.3900 .
C27A H27 0.9500 .
C28A C29A 1.3900 .
C28A H28 0.9500 .
C29A H29 0.9500 .
C30A C31A 1.3900 .
C30A C35A 1.3900 .
C31A C32A 1.3900 .
C31A H31 0.9500 .
C32A C33A 1.3900 .
C32A H32 0.9500 .
C33A C34A 1.3900 .
C33A H33 0.9500 .
C34A C35A 1.3900 .
C34A H34 0.9500 .
C35A H35 0.9500 .
C36A C37A 1.3900 .
C36A C41A 1.3900 .
C37A C38A 1.3900 .
C37A H37 0.9500 .
C38A C39A 1.3900 .
C38A H38 0.9500 .
C39A C40A 1.3900 .
C39A H39 0.9500 .
C40A C41A 1.3900 .
C40A H40 0.9500 .
C41A H41 0.9500 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A C45A 1.3900 .
C44A C49A 1.3900 .
C45A C46A 1.3900 .
C45A H45 0.9500 .
C46A C47A 1.3900 .
C46A H46 0.9500 .
C47A C48A 1.3900 .
C47A H47 0.9500 .
C48A C49A 1.3900 .
C48A H48 0.9500 .
C49A H49 0.9500 .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A C53A 1.3900 .
C52A C57A 1.3900 .
C53A C54A 1.3900 .
C53A H53 0.9500 .
C54A C55A 1.3900 .
C54A H54 0.9500 .
C55A C56A 1.3900 .
C55A H55 0.9500 .
C56A C57A 1.3900 .
C56A H56 0.9500 .
C57A H57 0.9500 .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C60A C61A 1.3900 .
C60A C65A 1.3900 .
C61A C62A 1.3900 .
C61A H61 0.9500 .
C62A C63A 1.3900 .
C62A H62 0.9500 .
C63A C64A 1.3900 .
C63A H63 0.9500 .
C64A C65A 1.3900 .
C64A H64 0.9500 .
C65A H65 0.9500 .
Co1B N1B 1.969(7) .
Co1B N3B 1.991(9) .
Co1B N6B 2.059(8) .
Co1B P1B 2.258(3) .
Co1B N4B 2.312(10) .
Co1B Co3B 2.4330(17) .
Co1B Co2B 2.4360(17) .
Co2B N2B 1.955(7) .
Co2B N1B 2.011(8) .
Co2B N4B 2.063(8) .
Co2B P2B 2.252(3) .
Co2B N5B 2.296(9) .
Co2B Co3B 2.4345(17) .
Co3B N3B 1.949(9) .
Co3B N2B 2.028(8) .
Co3B N5B 2.077(8) .
Co3B P3B 2.256(3) .
Co3B N6B 2.312(10) .
P1B C42B 1.796(10) .
P1B C44B 1.822(5) .
P1B C43B 1.826(10) .
P2B C51B 1.807(10) .
P2B C52B 1.826(5) .
P2B C50B 1.841(11) .
P3B C59B 1.810(11) .
P3B C58B 1.820(10) .
P3B C60B 1.820(5) .
N1B C6B 1.347(17) .
N1B C3B 1.426(12) .
N1B C6K 1.456(19) .
N2B C12K 1.363(15) .
N2B C4B 1.413(13) .
N2B C12B 1.49(2) .
N3B C18K 1.391(13) .
N3B C5B 1.435(13) .
N3B C18B 1.46(2) .
N4B C11K 1.34(2) .
N4B C24B 1.429(10) .
N4B C11B 1.48(2) .
N5B C17B 1.35(2) .
N5B C30B 1.428(10) .
N5B C17K 1.450(16) .
N6B C23B 1.27(3) .
N6B C36B 1.432(10) .
N6B C23K 1.46(2) .
C1B C2B 1.596(15) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1K C2B 1.605(19) .
C1K H1KA 0.9800 .
C1K H1KB 0.9800 .
C1K H1KC 0.9800 .
C2B C3B 1.509(16) .
C2B C4B 1.514(16) .
C2B C5B 1.517(15) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C6B C7B 1.3900 .
C6B C11B 1.3900 .
C7B C8B 1.3900 .
C7B H7B 0.9500 .
C8B C9B 1.3900 .
C8B H8B 0.9500 .
C9B C10B 1.3900 .
C9B H9B 0.9500 .
C10B C11B 1.3900 .
C10B H10C 0.9500 .
C6K C7K 1.3900 .
C6K C11K 1.3900 .
C7K C8K 1.3900 .
C7K H7K 0.9500 .
C8K C9K 1.3900 .
C8K H8K 0.9500 .
C9K C10K 1.3900 .
C9K H9K 0.9500 .
C10K C11K 1.3900 .
C10K H10D 0.9500 .
C12B C13B 1.3900 .
C12B C17B 1.3900 .
C13B C14B 1.3900 .
C13B H13A 0.9500 .
C14B C15B 1.3900 .
C14B H14A 0.9500 .
C15B C16B 1.3900 .
C15B H15A 0.9500 .
C16B C17B 1.3900 .
C16B H16A 0.9500 .
C12K C13K 1.3900 .
C12K C17K 1.3900 .
C13K C14K 1.3900 .
C13K H13B 0.9500 .
C14K C15K 1.3900 .
C14K H14B 0.9500 .
C15K C16K 1.3900 .
C15K H15B 0.9500 .
C16K C17K 1.3900 .
C16K H16B 0.9500 .
C18B C19B 1.3900 .
C18B C23B 1.3900 .
C19B C20B 1.3900 .
C19B H19C 0.9500 .
C20B C21B 1.3900 .
C20B H20C 0.9500 .
C21B C22B 1.3900 .
C21B H21C 0.9500 .
C22B C23B 1.3900 .
C22B H22C 0.9500 .
C18K C19K 1.3900 .
C18K C23K 1.3900 .
C19K C20K 1.3900 .
C19K H19D 0.9500 .
C20K C21K 1.3900 .
C20K H20D 0.9500 .
C21K C22K 1.3900 .
C21K H21D 0.9500 .
C22K C23K 1.3900 .
C22K H22D 0.9500 .
C24B C25B 1.3900 .
C24B C29B 1.3900 .
C25B C26B 1.3900 .
C25B H25A 0.9500 .
C26B C27B 1.3900 .
C26B H26A 0.9500 .
C27B C28B 1.3900 .
C27B H27A 0.9500 .
C28B C29B 1.3900 .
C28B H28A 0.9500 .
C29B H29A 0.9500 .
C30B C31B 1.3900 .
C30B C35B 1.3900 .
C31B C32B 1.3900 .
C31B H31A 0.9500 .
C32B C33B 1.3900 .
C32B H32A 0.9500 .
C33B C34B 1.3900 .
C33B H33A 0.9500 .
C34B C35B 1.3900 .
C34B H34A 0.9500 .
C35B H35A 0.9500 .
C36B C37B 1.3900 .
C36B C41B 1.3900 .
C37B C38B 1.3900 .
C37B H37A 0.9500 .
C38B C39B 1.3900 .
C38B H38A 0.9500 .
C39B C40B 1.3900 .
C39B H39A 0.9500 .
C40B C41B 1.3900 .
C40B H40A 0.9500 .
C41B H41A 0.9500 .
C42B H42G 0.9800 .
C42B H42H 0.9800 .
C42B H42I 0.9800 .
C43B H43G 0.9800 .
C43B H43H 0.9800 .
C43B H43I 0.9800 .
C44B C45B 1.3900 .
C44B C49B 1.3900 .
C45B C46B 1.3900 .
C45B H45C 0.9500 .
C46B C47B 1.3900 .
C46B H46C 0.9500 .
C47B C48B 1.3900 .
C47B H47C 0.9500 .
C48B C49B 1.3900 .
C48B H48C 0.9500 .
C49B H49C 0.9500 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52B C53B 1.3900 .
C52B C57B 1.3900 .
C53B C54B 1.3900 .
C53B H53A 0.9500 .
C54B C55B 1.3900 .
C54B H54A 0.9500 .
C55B C56B 1.3900 .
C55B H55A 0.9500 .
C56B C57B 1.3900 .
C56B H56A 0.9500 .
C57B H57A 0.9500 .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C59B H59D 0.9800 .
C59B H59E 0.9800 .
C59B H59F 0.9800 .
C60B C61B 1.3900 .
C60B C65B 1.3900 .
C61B C62B 1.3900 .
C61B H61A 0.9500 .
C62B C63B 1.3900 .
C62B H62A 0.9500 .
C63B C64B 1.3900 .
C63B H63A 0.9500 .
C64B C65B 1.3900 .
C64B H64A 0.9500 .
C65B H65A 0.9500 .
Co1C N3C 1.948(8) .
Co1C N1C 1.983(8) .
Co1C N4C 2.015(9) .
Co1C P1C 2.257(3) .
Co1C Co3C 2.4520(19) .
Co1C Co2C 2.4553(19) .
Co2C N1C 1.949(8) .
Co2C N2C 1.969(8) .
Co2C N5C 2.004(9) .
Co2C P2C 2.267(3) .
Co2C Co3C 2.4520(19) .
Co3C N2C 1.944(8) .
Co3C N3C 1.978(8) .
Co3C N6C 2.008(9) .
Co3C P3C 2.263(3) .
Co3C N5C 2.444(12) .
P1C C42C 1.858(11) .
P1C C43C 1.859(11) .
P1C C44C 1.871(6) .
P2C C50C 1.843(11) .
P2C C52C 1.849(6) .
P2C C51C 1.860(11) .
P3C C60C 1.852(6) .
P3C C58C 1.852(11) .
P3C C59C 1.866(11) .
N1C C6C 1.389(9) .
N1C C3C 1.476(12) .
N2C C12C 1.396(9) .
N2C C4C 1.482(12) .
N3C C18C 1.407(9) .
N3C C5C 1.457(12) .
N4C C11C 1.394(11) .
N4C C24L 1.421(16) .
N4C C24C 1.469(15) .
N5C C17C 1.412(10) .
N5C C30L 1.442(16) .
N5C C30C 1.474(14) .
N6C C23C 1.411(11) .
N6C C36L 1.432(16) .
N6C C36C 1.486(14) .
C1C C2C 1.500(14) .
C1C H1CA 0.9800 .
C1C H1CB 0.9800 .
C1C H1CC 0.9800 .
C2C C3C 1.523(14) .
C2C C4C 1.553(13) .
C2C C5C 1.553(15) .
C3C H3CA 0.9900 .
C3C H3CB 0.9900 .
C4C H4CA 0.9900 .
C4C H4CB 0.9900 .
C5C H5CA 0.9900 .
C5C H5CB 0.9900 .
C6C C7C 1.3900 .
C6C C11C 1.3900 .
C7C C8C 1.3900 .
C7C H7C 0.9500 .
C8C C9C 1.3900 .
C8C H8C 0.9500 .
C9C C10C 1.3900 .
C9C H9C 0.9500 .
C10C C11C 1.3900 .
C10C H10G 0.9500 .
C12C C13C 1.3900 .
C12C C17C 1.3900 .
C13C C14C 1.3900 .
C13C H13D 0.9500 .
C14C C15C 1.3900 .
C14C H14D 0.9500 .
C15C C16C 1.3900 .
C15C H15D 0.9500 .
C16C C17C 1.3900 .
C16C H16D 0.9500 .
C18C C19C 1.3900 .
C18C C23C 1.3900 .
C19C C20C 1.3900 .
C19C H19H 0.9500 .
C20C C21C 1.3900 .
C20C H20H 0.9500 .
C21C C22C 1.3900 .
C21C H21H 0.9500 .
C22C C23C 1.3900 .
C22C H22H 0.9500 .
C24C C25C 1.3900 .
C24C C29C 1.3900 .
C25C C26C 1.3900 .
C25C H25D 0.9500 .
C26C C27C 1.3900 .
C26C H26D 0.9500 .
C27C C28C 1.3900 .
C27C H27D 0.9500 .
C28C C29C 1.3900 .
C28C H28D 0.9500 .
C29C H29D 0.9500 .
C24L C25L 1.3900 .
C24L C29L 1.3900 .
C25L C26L 1.3900 .
C25L H25E 0.9500 .
C26L C27L 1.3900 .
C26L H26E 0.9500 .
C27L C28L 1.3900 .
C27L H27E 0.9500 .
C28L C29L 1.3900 .
C28L H28E 0.9500 .
C29L H29E 0.9500 .
C30C C31C 1.3900 .
C30C C35C 1.3900 .
C31C C32C 1.3900 .
C31C H31D 0.9500 .
C32C C33C 1.3900 .
C32C H32D 0.9500 .
C33C C34C 1.3900 .
C33C H33D 0.9500 .
C34C C35C 1.3900 .
C34C H34D 0.9500 .
C35C H35D 0.9500 .
C30L C31L 1.3900 .
C30L C35L 1.3900 .
C31L C32L 1.3900 .
C31L H31E 0.9500 .
C32L C33L 1.3900 .
C32L H32E 0.9500 .
C33L C34L 1.3900 .
C33L H33E 0.9500 .
C34L C35L 1.3900 .
C34L H34E 0.9500 .
C35L H35E 0.9500 .
C36C C37C 1.3900 .
C36C C41C 1.3900 .
C37C C38C 1.3900 .
C37C H37D 0.9500 .
C38C C39C 1.3900 .
C38C H38D 0.9500 .
C39C C40C 1.3900 .
C39C H39D 0.9500 .
C40C C41C 1.3900 .
C40C H40D 0.9500 .
C41C H41D 0.9500 .
C36L C37L 1.3900 .
C36L C41L 1.3900 .
C37L C38L 1.3900 .
C37L H37E 0.9500 .
C38L C39L 1.3900 .
C38L H38E 0.9500 .
C39L C40L 1.3900 .
C39L H39E 0.9500 .
C40L C41L 1.3900 .
C40L H40E 0.9500 .
C41L H41E 0.9500 .
C42C H42P 0.9800 .
C42C H42Q 0.9800 .
C42C H42R 0.9800 .
C43C H43P 0.9800 .
C43C H43Q 0.9800 .
C43C H43R 0.9800 .
C44C C45C 1.3900 .
C44C C49C 1.3900 .
C45C C46C 1.3900 .
C45C H45F 0.9500 .
C46C C47C 1.3900 .
C46C H46F 0.9500 .
C47C C48C 1.3900 .
C47C H47F 0.9500 .
C48C C49C 1.3900 .
C48C H48F 0.9500 .
C49C H49F 0.9500 .
C50C H50J 0.9800 .
C50C H50K 0.9800 .
C50C H50L 0.9800 .
C51C H51J 0.9800 .
C51C H51K 0.9800 .
C51C H51L 0.9800 .
C52C C53C 1.3900 .
C52C C57C 1.3900 .
C53C C54C 1.3900 .
C53C H53C 0.9500 .
C54C C55C 1.3900 .
C54C H54C 0.9500 .
C55C C56C 1.3900 .
C55C H55C 0.9500 .
C56C C57C 1.3900 .
C56C H56C 0.9500 .
C57C H57C 0.9500 .
C58C H58J 0.9800 .
C58C H58K 0.9800 .
C58C H58L 0.9800 .
C59C H59J 0.9800 .
C59C H59K 0.9800 .
C59C H59L 0.9800 .
C60C C61C 1.3900 .
C60C C65C 1.3900 .
C61C C62C 1.3900 .
C61C H61C 0.9500 .
C62C C63C 1.3900 .
C62C H62C 0.9500 .
C63C C64C 1.3900 .
C63C H63C 0.9500 .
C64C C65C 1.3900 .
C64C H64C 0.9500 .
C65C H65C 0.9500 .
Co1D N3D 1.948(8) .
Co1D N1D 1.992(7) .
Co1D N4D 2.051(8) .
Co1D P1D 2.260(3) .
Co1D N6D 2.330(9) .
Co1D Co3D 2.4305(17) .
Co1D Co2D 2.4319(17) .
Co2D N1D 1.954(8) .
Co2D N2D 1.999(7) .
Co2D N5D 2.050(8) .
Co2D P2D 2.254(3) .
Co2D N4D 2.331(9) .
Co2D Co3D 2.4331(17) .
Co3D N2D 1.956(8) .
Co3D N3D 1.997(8) .
Co3D N6D 2.065(8) .
Co3D P3D 2.258(3) .
Co3D N5D 2.320(9) .
P1D C43D 1.809(9) .
P1D C44D 1.809(5) .
P1D C42D 1.830(9) .
P2D C52D 1.806(5) .
P2D C50D 1.815(9) .
P2D C51D 1.839(9) .
P3D C60D 1.805(5) .
P3D C59D 1.832(9) .
P3D C58D 1.838(9) .
N1D C6D 1.406(9) .
N1D C3D 1.450(11) .
N2D C12D 1.394(9) .
N2D C4D 1.452(12) .
N3D C18D 1.391(9) .
N3D C5D 1.466(12) .
N4D C11D 1.416(10) .
N4D C24M 1.455(15) .
N4D C24D 1.491(12) .
N5D C17D 1.420(10) .
N5D C30M 1.466(14) .
N5D C30D 1.499(13) .
N6D C23D 1.415(9) .
N6D C36D 1.446(12) .
N6D C36M 1.487(15) .
C1D C2D 1.558(13) .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
C2D C4D 1.504(14) .
C2D C5D 1.513(13) .
C2D C3D 1.513(14) .
C3D H3DA 0.9900 .
C3D H3DB 0.9900 .
C4D H4DA 0.9900 .
C4D H4DB 0.9900 .
C5D H5DA 0.9900 .
C5D H5DB 0.9900 .
C6D C7D 1.3900 .
C6D C11D 1.3900 .
C7D C8D 1.3900 .
C7D H7D 0.9500 .
C8D C9D 1.3900 .
C8D H8D 0.9500 .
C9D C10D 1.3900 .
C9D H9D 0.9500 .
C10D C11D 1.3900 .
C10D H10F 0.9500 .
C12D C13D 1.3900 .
C12D C17D 1.3900 .
C13D C14D 1.3900 .
C13D H13C 0.9500 .
C14D C15D 1.3900 .
C14D H14C 0.9500 .
C15D C16D 1.3900 .
C15D H15C 0.9500 .
C16D C17D 1.3900 .
C16D H16C 0.9500 .
C18D C19D 1.3900 .
C18D C23D 1.3900 .
C19D C20D 1.3900 .
C19D H19G 0.9500 .
C20D C21D 1.3900 .
C20D H20G 0.9500 .
C21D C22D 1.3900 .
C21D H21G 0.9500 .
C22D C23D 1.3900 .
C22D H22G 0.9500 .
C24D C25D 1.3900 .
C24D C29D 1.3900 .
C25D C26D 1.3900 .
C25D H25B 0.9500 .
C26D C27D 1.3900 .
C26D H26B 0.9500 .
C27D C28D 1.3900 .
C27D H27B 0.9500 .
C28D C29D 1.3900 .
C28D H28B 0.9500 .
C29D H29B 0.9500 .
C24M C25M 1.3900 .
C24M C29M 1.3900 .
C25M C26M 1.3900 .
C25M H25C 0.9500 .
C26M C27M 1.3900 .
C26M H26C 0.9500 .
C27M C28M 1.3900 .
C27M H27C 0.9500 .
C28M C29M 1.3900 .
C28M H28C 0.9500 .
C29M H29C 0.9500 .
C30D C31D 1.3900 .
C30D C35D 1.3900 .
C31D C32D 1.3900 .
C31D H31B 0.9500 .
C32D C33D 1.3900 .
C32D H32B 0.9500 .
C33D C34D 1.3900 .
C33D H33B 0.9500 .
C34D C35D 1.3900 .
C34D H34B 0.9500 .
C35D H35B 0.9500 .
C30M C31M 1.3900 .
C30M C35M 1.3900 .
C31M C32M 1.3900 .
C31M H31C 0.9500 .
C32M C33M 1.3900 .
C32M H32C 0.9500 .
C33M C34M 1.3900 .
C33M H33C 0.9500 .
C34M C35M 1.3900 .
C34M H34C 0.9500 .
C35M H35C 0.9500 .
C36D C37D 1.3900 .
C36D C41D 1.3900 .
C37D C38D 1.3900 .
C37D H37B 0.9500 .
C38D C39D 1.3900 .
C38D H38B 0.9500 .
C39D C40D 1.3900 .
C39D H39B 0.9500 .
C40D C41D 1.3900 .
C40D H40B 0.9500 .
C41D H41B 0.9500 .
C36M C37M 1.3900 .
C36M C41M 1.3900 .
C37M C38M 1.3900 .
C37M H37C 0.9500 .
C38M C39M 1.3900 .
C38M H38C 0.9500 .
C39M C40M 1.3900 .
C39M H39C 0.9500 .
C40M C41M 1.3900 .
C40M H40C 0.9500 .
C41M H41C 0.9500 .
C42D H42M 0.9800 .
C42D H42N 0.9800 .
C42D H42O 0.9800 .
C43D H43M 0.9800 .
C43D H43N 0.9800 .
C43D H43O 0.9800 .
C44D C45D 1.3900 .
C44D C49D 1.3900 .
C45D C46D 1.3900 .
C45D H45E 0.9500 .
C46D C47D 1.3900 .
C46D H46E 0.9500 .
C47D C48D 1.3900 .
C47D H47E 0.9500 .
C48D C49D 1.3900 .
C48D H48E 0.9500 .
C49D H49E 0.9500 .
C50D H50G 0.9800 .
C50D H50H 0.9800 .
C50D H50I 0.9800 .
C51D H51G 0.9800 .
C51D H51H 0.9800 .
C51D H51I 0.9800 .
C52D C53D 1.3900 .
C52D C57D 1.3900 .
C53D C54D 1.3900 .
C53D H53B 0.9500 .
C54D C55D 1.3900 .
C54D H54B 0.9500 .
C55D C56D 1.3900 .
C55D H55B 0.9500 .
C56D C57D 1.3900 .
C56D H56B 0.9500 .
C57D H57B 0.9500 .
C58D H58G 0.9800 .
C58D H58H 0.9800 .
C58D H58I 0.9800 .
C59D H59G 0.9800 .
C59D H59H 0.9800 .
C59D H59I 0.9800 .
C60D C61D 1.3900 .
C60D C65D 1.3900 .
C61D C62D 1.3900 .
C61D H61B 0.9500 .
C62D C63D 1.3900 .
C62D H62B 0.9500 .
C63D C64D 1.3900 .
C63D H63B 0.9500 .
C64D C65D 1.3900 .
C64D H64B 0.9500 .
C65D H65B 0.9500 .
Co1E N1E 1.993(8) .
Co1E N1E 1.995(7) 2
Co1E N2E 2.104(8) 2
Co1E N2E 2.180(8) .
Co1E P1E 2.252(3) .
Co1E Co1E 2.424(2) 2
Co1E Co1E 2.424(2) 3
P1E C42E 1.816(10) .
P1E C43E 1.822(11) .
P1E C44E 1.836(6) .
N1E C6E 1.394(8) .
N1E C3E 1.449(12) .
N1E Co1E 1.995(7) 3
N2E C11E 1.430(9) .
N2E C18E 1.458(10) .
N2E Co1E 2.104(8) 3
C1E C2E 1.50(2) .
C1E H1EA 0.9800 .
C1E H1EB 0.9800 .
C1E H1EC 0.9800 .
C2E C3E 1.518(11) .
C2E C3E 1.518(11) 3
C2E C3E 1.518(11) 2
C3E H3EA 0.9900 .
C3E H3EB 0.9900 .
C6E C7E 1.3900 .
C6E C11E 1.3900 .
C7E C8E 1.3900 .
C7E H7E 0.9500 .
C8E C9E 1.3900 .
C8E H8E 0.9500 .
C9E C10E 1.3900 .
C9E H9E 0.9500 .
C10E C11E 1.3900 .
C10E H10I 0.9500 .
C18E C19E 1.3900 .
C18E C23E 1.3900 .
C19E C20E 1.3900 .
C19E H19L 0.9500 .
C20E C21E 1.3900 .
C20E H20J 0.9500 .
C21E C22E 1.3900 .
C21E H21J 0.9500 .
C22E C23E 1.3900 .
C22E H22J 0.9500 .
C23E H23E 0.9500 .
C42E H42V 0.9800 .
C42E H42W 0.9800 .
C42E H42X 0.9800 .
C43E H43V 0.9800 .
C43E H43W 0.9800 .
C43E H43X 0.9800 .
C44E C45E 1.3900 .
C44E C49E 1.3900 .
C45E C46E 1.3900 .
C45E H45H 0.9500 .
C46E C47E 1.3900 .
C46E H46H 0.9500 .
C47E C48E 1.3900 .
C47E H47H 0.9500 .
C48E C49E 1.3900 .
C48E H48H 0.9500 .
C49E H49H 0.9500 .
Co1F N1F 1.970(8) 2
Co1F N1F 1.993(8) .
Co1F N5F 2.059(8) .
Co1F P1F 2.255(3) .
Co1F N5F 2.320(9) 2
Co1F Co1F 2.435(2) 2
Co1F Co1F 2.435(2) 3
P1F C44F 1.813(5) .
P1F C43F 1.829(9) .
P1F C42F 1.836(10) .
N1F C11F 1.404(9) .
N1F C3F 1.432(12) .
N1F Co1F 1.970(8) 3
N5F C6F 1.413(9) .
N5F C18F 1.474(10) .
N5F Co1F 2.320(9) 3
C1F C2F 1.52(3) .
C1F H1FA 0.9800 .
C1F H1FB 0.9800 .
C1F H1FC 0.9800 .
C2F C3F 1.537(11) .
C2F C3F 1.537(11) 2
C2F C3F 1.537(11) 3
C3F H3FA 0.9900 .
C3F H3FB 0.9900 .
C6F C7F 1.3900 .
C6F C11F 1.3900 .
C7F C8F 1.3900 .
C7F H7F 0.9500 .
C8F C9F 1.3900 .
C8F H8F 0.9500 .
C9F C10F 1.3900 .
C9F H9F 0.9500 .
C10F C11F 1.3900 .
C10F H10H 0.9500 .
C18F C19F 1.3900 .
C18F C23F 1.3900 .
C19F C20F 1.3900 .
C19F H19K 0.9500 .
C20F C21F 1.3900 .
C20F H20I 0.9500 .
C21F C22F 1.3900 .
C21F H21I 0.9500 .
C22F C23F 1.3900 .
C22F H22I 0.9500 .
C23F H23D 0.9500 .
C42F H42S 0.9800 .
C42F H42T 0.9800 .
C42F H42U 0.9800 .
C43F H43S 0.9800 .
C43F H43T 0.9800 .
C43F H43U 0.9800 .
C44F C45F 1.3900 .
C44F C49F 1.3900 .
C45F C46F 1.3900 .
C45F H45G 0.9500 .
C46F C47F 1.3900 .
C46F H46G 0.9500 .
C47F C48F 1.3900 .
C47F H47G 0.9500 .
C48F C49F 1.3900 .
C48F H48G 0.9500 .
C49F H49G 0.9500 .
Co1G N1G 1.959(8) .
Co1G N1G 2.012(8) 2
Co1G N4G 2.064(9) 2
Co1G P1G 2.259(3) .
Co1G N4G 2.334(10) .
Co1G Co1G 2.431(2) 3
Co1G Co1G 2.431(2) 2
P1G C43G 1.811(10) .
P1G C44G 1.819(8) .
P1G C42G 1.821(10) .
P1G C44P 1.825(11) .
N1G C6P 1.370(15) .
N1G C3G 1.429(12) .
N1G C6G 1.47(2) .
N1G Co1G 2.012(8) 3
N4G C11G 1.34(2) .
N4G C18P 1.375(16) .
N4G C18G 1.432(12) .
N4G C11P 1.439(17) .
N4G Co1G 2.064(9) 3
C1G C2G 1.55(3) .
C1G H1GA 0.9800 .
C1G H1GB 0.9800 .
C1G H1GC 0.9800 .
C2G C3G 1.494(12) 3
C2G C3G 1.494(12) 2
C2G C3G 1.494(12) .
C3G H3GA 0.9900 .
C3G H3GB 0.9900 .
C6G C7G 1.3900 .
C6G C11G 1.3900 .
C7G C8G 1.3900 .
C7G H7G 0.9500 .
C8G C9G 1.3900 .
C8G H8G 0.9500 .
C9G C10G 1.3900 .
C9G H9G 0.9500 .
C10G C11G 1.3900 .
C10G H10A 0.9500 .
C6P C7P 1.3900 .
C6P C11P 1.3900 .
C7P C8P 1.3900 .
C7P H7P 0.9500 .
C8P C9P 1.3900 .
C8P H8P 0.9500 .
C9P C10P 1.3900 .
C9P H9P 0.9500 .
C10P C11P 1.3900 .
C10P H10B 0.9500 .
C18G C19G 1.3900 .
C18G C23G 1.3900 .
C19G C20G 1.3900 .
C19G H19A 0.9500 .
C20G C21G 1.3900 .
C20G H20A 0.9500 .
C21G C22G 1.3900 .
C21G H21A 0.9500 .
C22G C23G 1.3900 .
C22G H22A 0.9500 .
C23G H23 0.9500 .
C18P C19P 1.3900 .
C18P C23P 1.3900 .
C19P C20P 1.3900 .
C19P H19B 0.9500 .
C20P C21P 1.3900 .
C20P H20B 0.9500 .
C21P C22P 1.3900 .
C21P H21B 0.9500 .
C22P C23P 1.3900 .
C22P H22B 0.9500 .
C23P H23A 0.9500 .
C42G H42D 0.9800 .
C42G H42E 0.9800 .
C42G H42F 0.9800 .
C43G H43D 0.9800 .
C43G H43E 0.9800 .
C43G H43F 0.9800 .
C44G C45G 1.3900 .
C44G C49G 1.3900 .
C45G C46G 1.3900 .
C45G H45A 0.9500 .
C46G C47G 1.3900 .
C46G H46A 0.9500 .
C47G C48G 1.3900 .
C47G H47A 0.9500 .
C48G C49G 1.3900 .
C48G H48A 0.9500 .
C49G H49A 0.9500 .
C44P C45P 1.3900 .
C44P C49P 1.3900 .
C45P C46P 1.3900 .
C45P H45B 0.9500 .
C46P C47P 1.3900 .
C46P H46B 0.9500 .
C47P C48P 1.3900 .
C47P H47B 0.9500 .
C48P C49P 1.3900 .
C48P H48B 0.9500 .
C49P H49B 0.9500 .
Co1H N1H 1.940(8) 2
Co1H N1H 1.952(8) .
Co1H N4H 2.013(10) .
Co1H P1H 2.256(3) .
Co1H Co1H 2.453(2) 2
Co1H Co1H 2.453(2) 3
P1H C43H 1.822(10) .
P1H C42H 1.836(11) .
P1H C44H 1.863(6) .
N1H C6H 1.408(9) .
N1H C3H 1.477(13) .
N1H Co1H 1.940(8) 3
N4H C18Q 1.410(18) .
N4H C11H 1.414(11) .
N4H C18H 1.454(13) .
C1H C2H 1.54(3) .
C1H H1HA 0.9800 .
C1H H1HB 0.9800 .
C1H H1HC 0.9800 .
C2H C3H 1.549(11) 3
C2H C3H 1.549(11) 2
C2H C3H 1.549(11) .
C3H H3HA 0.9900 .
C3H H3HB 0.9900 .
C6H C7H 1.3900 .
C6H C11H 1.3900 .
C7H C8H 1.3900 .
C7H H7H 0.9500 .
C8H C9H 1.3900 .
C8H H8H 0.9500 .
C9H C10H 1.3900 .
C9H H9H 0.9500 .
C10H C11H 1.3900 .
C10H H10E 0.9500 .
C18H C19H 1.3900 .
C18H C23H 1.3900 .
C19H C20H 1.3900 .
C19H H19E 0.9500 .
C20H C21H 1.3900 .
C20H H20E 0.9500 .
C21H C22H 1.3900 .
C21H H21E 0.9500 .
C22H C23H 1.3900 .
C22H H22E 0.9500 .
C23H H23B 0.9500 .
C18Q C19Q 1.3900 .
C18Q C23Q 1.3900 .
C19Q C20Q 1.3900 .
C19Q H19F 0.9500 .
C20Q C21Q 1.3900 .
C20Q H20F 0.9500 .
C21Q C22Q 1.3900 .
C21Q H21F 0.9500 .
C22Q C23Q 1.3900 .
C22Q H22F 0.9500 .
C23Q H23C 0.9500 .
C42H H42J 0.9800 .
C42H H42K 0.9800 .
C42H H42L 0.9800 .
C43H H43J 0.9800 .
C43H H43K 0.9800 .
C43H H43L 0.9800 .
C44H C45H 1.3900 .
C44H C49H 1.3900 .
C45H C46H 1.3900 .
C45H H45D 0.9500 .
C46H C47H 1.3900 .
C46H H46D 0.9500 .
C47H C48H 1.3900 .
C47H H47D 0.9500 .
C48H C49H 1.3900 .
C48H H48D 0.9500 .
C49H H49D 0.9500 .
O1S C4S 1.45(3) .
O1S C1S 1.51(2) .
C1S C2S 1.34(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.49(3) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.33(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O2S C9S 1.45(2) .
O2S C6S 1.52(2) .
C6S C7S 1.41(3) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.31(3) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S C9S 1.40(3) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
O3S C11S 1.42(2) .
O3S C14S 1.46(2) .
C11S C12S 1.40(3) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S C13S 1.41(2) .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
C13S C14S 1.48(2) .
C13S H13E 0.9900 .
C13S H13F 0.9900 .
C14S H14E 0.9900 .
C14S H14F 0.9900 .
O4S C19S 1.45(2) .
O4S C16S 1.53(2) .
C16S C17S 1.40(3) .
C16S H16E 0.9900 .
C16S H16F 0.9900 .
C17S C18S 1.43(3) .
C17S H17A 0.9900 .
C17S H17B 0.9900 .
C18S C19S 1.34(3) .
C18S H18A 0.9900 .
C18S H18B 0.9900 .
C19S H19I 0.9900 .
C19S H19J 0.9900 .
