#------------------------------------------------------------------------------
#$Date: 2020-06-02 01:47:04 +0300 (Tue, 02 Jun 2020) $
#$Revision: 252509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135040.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_4135040
loop_
_publ_author_name
'Ronson, Tanya K.'
'Wang, Yujia'
'Baldridge, Kim'
'Siegel, Jay S.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 An S₁₀-symmetric 5-fold Interlocked [2]Catenane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03349
_journal_year                    2020
_chemical_formula_moiety
'C340 H240 N40 S20 Cu10, 10(B F4), 16.25(C2 H3 N), 2.5(C4 H10 O)'
_chemical_formula_sum            'C382.5 H313.75 B10 Cu10 F40 N56.25 O2.5 S20'
_chemical_formula_weight         7882.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 110.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.308(7)
_cell_length_b                   28.413(6)
_cell_length_c                   44.063(9)
_cell_measurement_reflns_used    70940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5261747039
_cell_measurement_theta_min      0.942695094014
_cell_volume                     38936(16)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            243326
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        22.502
_diffrn_reflns_theta_max         22.502
_diffrn_reflns_theta_min         0.941
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.960773912838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             16170
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4999
_refine_ls_number_reflns         55303
_refine_ls_number_restraints     8887
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37740
_reflns_number_total             55303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03349_si_002.cif
_cod_data_source_block           tkr1254_sq
_cod_original_cell_volume        38935(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C382.50 H313.75 B10 Cu10 F40 N56.25 O2.50 S20'
_cod_database_code               4135040
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03528(2) 0.18925(2) 0.40202(2) 0.0740(2) Uani 1 1 d . . . . .
Cu2 Cu 0.00326(2) 0.55167(3) 0.27262(2) 0.0744(2) Uani 1 1 d . . . . .
Cu3 Cu 0.04692(3) 0.84819(3) 0.46964(2) 0.0787(2) Uani 1 1 d . . . . .
Cu4 Cu 0.10605(2) 0.65493(3) 0.71834(2) 0.0762(2) Uani 1 1 d . . . . .
Cu5 Cu 0.10138(3) 0.25695(3) 0.67377(2) 0.0789(2) Uani 1 1 d . . . . .
Cu6 Cu 0.42716(4) 0.21174(4) 0.35800(3) 0.1153(3) Uani 1 1 d . . . . .
Cu7 Cu 0.49375(3) 0.21805(4) 0.63114(2) 0.1108(3) Uani 1 1 d . . . . .
Cu8 Cu 0.47992(3) 0.59352(4) 0.71063(2) 0.1074(3) Uani 1 1 d . . . . .
Cu9 Cu 0.41392(4) 0.84281(4) 0.49012(3) 0.1299(4) Uani 1 1 d . . . . .
Cu10 Cu 0.38285(3) 0.59996(5) 0.26373(2) 0.1157(4) Uani 1 1 d . . . . .
S1 S -0.11614(5) 0.34583(6) 0.43373(4) 0.0761(4) Uani 1 1 d . U . . .
S2 S -0.13338(5) 0.51969(6) 0.36840(4) 0.0773(4) Uani 1 1 d . U . . .
S3 S -0.11203(5) 0.66455(5) 0.46042(4) 0.0729(4) Uani 1 1 d . U . . .
S4 S -0.08353(4) 0.58009(5) 0.58147(3) 0.0663(3) Uani 1 1 d . U . . .
S5 S -0.08497(5) 0.38401(5) 0.56559(4) 0.0708(4) Uani 1 1 d . U . . .
S6 S 0.21006(5) 0.35919(5) 0.47461(4) 0.0742(4) Uani 1 1 d . U . . .
S7 S 0.19705(5) 0.54043(6) 0.42364(4) 0.0779(4) Uani 1 1 d . U . . .
S8 S 0.22058(5) 0.66989(6) 0.52473(5) 0.0912(5) Uani 1 1 d . U . . .
S9 S 0.25148(5) 0.56950(8) 0.63857(4) 0.0936(5) Uani 1 1 d . U . . .
S10 S 0.24678(5) 0.37673(7) 0.60811(4) 0.0864(5) Uani 1 1 d . U . . .
S11 S 0.59834(6) 0.37620(8) 0.44938(5) 0.1045(6) Uani 1 1 d . U . . .
S12 S 0.62852(5) 0.37937(9) 0.58320(5) 0.1106(7) Uani 1 1 d . U . . .
S13 S 0.62539(5) 0.56720(10) 0.62137(4) 0.1086(7) Uani 1 1 d . U . . .
S14 S 0.59247(6) 0.68222(8) 0.51098(5) 0.1048(6) Uani 1 1 d . U . . .
S15 S 0.57567(5) 0.56346(9) 0.40412(4) 0.0992(6) Uani 1 1 d . U . . .
S16 S 0.27281(6) 0.32809(9) 0.41625(5) 0.1120(6) Uani 1 1 d . U . . .
S17 S 0.30285(5) 0.35987(10) 0.54777(5) 0.1164(8) Uani 1 1 d . U . . .
S18 S 0.29027(6) 0.55291(10) 0.56352(5) 0.1212(8) Uani 1 1 d . U . . .
S19 S 0.26230(6) 0.64203(9) 0.44400(7) 0.1212(8) Uani 1 1 d . U . . .
S20 S 0.25181(6) 0.50272(11) 0.35254(5) 0.1324(10) Uani 1 1 d . U . . .
N1 N 0.07537(16) 0.14354(16) 0.43361(13) 0.0794(13) Uani 1 1 d D U . . .
N2 N 0.01716(15) 0.20081(15) 0.44059(12) 0.0707(11) Uani 1 1 d D U . . .
N3 N 0.03007(14) 0.49906(16) 0.25568(10) 0.0680(11) Uani 1 1 d D U . . .
N4 N -0.02004(14) 0.49631(16) 0.29031(11) 0.0687(11) Uani 1 1 d D U . . .
N5 N 0.06728(16) 0.86266(17) 0.43261(12) 0.0791(12) Uani 1 1 d D U . . .
N6 N 0.01318(15) 0.79784(15) 0.43789(12) 0.0717(12) Uani 1 1 d D U . . .
N7 N 0.13490(15) 0.71803(19) 0.71964(13) 0.0839(13) Uani 1 1 d D U . . .
N8 N 0.06866(14) 0.67999(16) 0.67412(11) 0.0674(11) Uani 1 1 d D U . . .
N9 N 0.14216(17) 0.28124(19) 0.71733(12) 0.0858(14) Uani 1 1 d D U . . .
N10 N 0.07250(15) 0.31941(17) 0.67416(11) 0.0711(11) Uani 1 1 d D U . . .
C1 C 0.1063(3) 0.1140(3) 0.39496(19) 0.109(2) Uani 1 1 d D U . . .
H1A H 0.107944 0.146525 0.388126 0.163 Uiso 1 1 calc R U . . .
H1B H 0.080445 0.098943 0.379693 0.163 Uiso 1 1 calc R U . . .
H1C H 0.131809 0.096634 0.395221 0.163 Uiso 1 1 calc R U . . .
C2 C 0.1041(2) 0.1138(2) 0.42894(17) 0.0888(17) Uani 1 1 d D U . . .
C3 C 0.1296(3) 0.0857(3) 0.4539(2) 0.110(2) Uani 1 1 d D U . . .
H3 H 0.149140 0.064362 0.449947 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1276(3) 0.0879(3) 0.4842(2) 0.113(2) Uani 1 1 d D U . . .
H4 H 0.145254 0.068219 0.501170 0.135 Uiso 1 1 calc R U . . .
C5 C 0.0988(2) 0.1197(3) 0.48982(19) 0.102(2) Uani 1 1 d D U . . .
H5 H 0.096871 0.122936 0.510732 0.122 Uiso 1 1 calc R U . . .
C6 C 0.07291(19) 0.1465(2) 0.46336(16) 0.0807(15) Uani 1 1 d D U . . .
C7 C 0.04075(19) 0.1793(2) 0.46632(16) 0.0773(15) Uani 1 1 d D U . . .
H7 H 0.037467 0.184488 0.486601 0.093 Uiso 1 1 calc R U . . .
C8 C -0.01369(18) 0.23510(19) 0.44177(14) 0.0699(13) Uani 1 1 d D U . . .
C9 C -0.00266(19) 0.2732(2) 0.46339(15) 0.0755(14) Uani 1 1 d D U . . .
H9 H 0.025461 0.275550 0.479284 0.091 Uiso 1 1 calc R U . . .
C10 C -0.03302(17) 0.3071(2) 0.46132(15) 0.0728(14) Uani 1 1 d D U . . .
H10 H -0.025386 0.332868 0.475991 0.087 Uiso 1 1 calc R U . . .
C11 C -0.07394(17) 0.30478(19) 0.43877(14) 0.0686(13) Uani 1 1 d D U . . .
C12 C -0.08518(18) 0.26590(19) 0.41765(14) 0.0722(14) Uani 1 1 d D U . . .
H12 H -0.113630 0.262811 0.402346 0.087 Uiso 1 1 calc R U . . .
C13 C -0.05450(18) 0.2322(2) 0.41932(14) 0.0722(14) Uani 1 1 d D U . . .
H13 H -0.061929 0.206474 0.404557 0.087 Uiso 1 1 calc R U . . .
C14 C 0.0587(2) 0.5494(2) 0.22373(16) 0.0875(18) Uani 1 1 d D U . . .
H14A H 0.084394 0.550136 0.217857 0.131 Uiso 1 1 calc R U . . .
H14B H 0.061085 0.573553 0.240192 0.131 Uiso 1 1 calc R U . . .
H14C H 0.033190 0.555700 0.204376 0.131 Uiso 1 1 calc R U . . .
C15 C 0.0546(2) 0.5021(2) 0.23707(14) 0.0753(14) Uani 1 1 d D U . . .
C16 C 0.0751(2) 0.4627(2) 0.23124(15) 0.0809(16) Uani 1 1 d D U . . .
H16 H 0.092406 0.465241 0.218250 0.097 Uiso 1 1 calc R U . . .
C17 C 0.0704(2) 0.4196(2) 0.24429(15) 0.0810(16) Uani 1 1 d D U . . .
H17 H 0.084726 0.392526 0.240584 0.097 Uiso 1 1 calc R U . . .
C18 C 0.04445(19) 0.4165(2) 0.26289(14) 0.0748(15) Uani 1 1 d D U . . .
H18 H 0.040230 0.387424 0.271911 0.090 Uiso 1 1 calc R U . . .
C19 C 0.02513(17) 0.45713(19) 0.26775(13) 0.0671(13) Uani 1 1 d D U . . .
C20 C -0.00296(18) 0.4570(2) 0.28698(13) 0.0703(14) Uani 1 1 d D U . . .
H20 H -0.008289 0.428930 0.296600 0.084 Uiso 1 1 calc R U . . .
C21 C -0.04632(17) 0.4991(2) 0.30986(13) 0.0697(13) Uani 1 1 d D U . . .
C22 C -0.03311(19) 0.4809(2) 0.34125(13) 0.0720(14) Uani 1 1 d D U . . .
H22 H -0.006778 0.464112 0.349925 0.086 Uiso 1 1 calc R U . . .
C23 C -0.05858(18) 0.4874(2) 0.35969(14) 0.0735(14) Uani 1 1 d D U . . .
H23 H -0.049192 0.475681 0.381307 0.088 Uiso 1 1 calc R U . . .
C24 C -0.09736(17) 0.5106(2) 0.34725(13) 0.0700(13) Uani 1 1 d D U . . .
C25 C -0.11086(18) 0.5279(2) 0.31564(13) 0.0719(14) Uani 1 1 d D U . . .
H25 H -0.137838 0.543390 0.306642 0.086 Uiso 1 1 calc R U . . .
C26 C -0.08493(18) 0.5226(2) 0.29727(14) 0.0740(14) Uani 1 1 d D U . . .
H26 H -0.093847 0.535231 0.275909 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1038(3) 0.9348(3) 0.4539(2) 0.124(3) Uani 1 1 d D U . . .
H27A H 0.120031 0.959659 0.447904 0.187 Uiso 1 1 calc R U . . .
H27B H 0.121340 0.921679 0.475062 0.187 Uiso 1 1 calc R U . . .
H27C H 0.077315 0.948083 0.455166 0.187 Uiso 1 1 calc R U . . .
C28 C 0.0929(2) 0.8972(2) 0.42901(17) 0.0936(18) Uani 1 1 d D U . . .
C29 C 0.1084(3) 0.8965(3) 0.40387(19) 0.105(2) Uani 1 1 d D U . . .
H29 H 0.127090 0.920883 0.402328 0.126 Uiso 1 1 calc R U . . .
C30 C 0.0976(2) 0.8616(2) 0.38126(17) 0.0936(18) Uani 1 1 d D U . . .
H30 H 0.108651 0.861060 0.364165 0.112 Uiso 1 1 calc R U . . .
C31 C 0.0699(2) 0.8270(2) 0.38396(15) 0.0842(16) Uani 1 1 d D U . . .
H31 H 0.061049 0.802523 0.368303 0.101 Uiso 1 1 calc R U . . .
C32 C 0.05542(19) 0.8283(2) 0.40928(14) 0.0741(14) Uani 1 1 d D U . . .
C33 C 0.02551(19) 0.7939(2) 0.41362(14) 0.0742(14) Uani 1 1 d D U . . .
H33 H 0.015239 0.768850 0.398572 0.089 Uiso 1 1 calc R U . . .
C34 C -0.01620(18) 0.76429(19) 0.44220(14) 0.0720(14) Uani 1 1 d D U . . .
C35 C -0.00876(19) 0.71633(18) 0.44209(15) 0.0740(14) Uani 1 1 d D U . . .
H35 H 0.015833 0.705027 0.438240 0.089 Uiso 1 1 calc R U . . .
C36 C -0.03719(18) 0.68482(19) 0.44761(15) 0.0723(14) Uani 1 1 d D U . . .
H36 H -0.032198 0.651943 0.447260 0.087 Uiso 1 1 calc R U . . .
C37 C -0.07298(17) 0.70113(19) 0.45364(14) 0.0688(13) Uani 1 1 d D U . . .
C38 C -0.07966(18) 0.74951(19) 0.45397(14) 0.0724(14) Uani 1 1 d D U . . .
H38 H -0.104404 0.761063 0.457487 0.087 Uiso 1 1 calc R U . . .
C39 C -0.05096(18) 0.7807(2) 0.44927(14) 0.0727(14) Uani 1 1 d D U . . .
H39 H -0.054965 0.813542 0.450883 0.087 Uiso 1 1 calc R U . . .
C40 C 0.1815(3) 0.7126(3) 0.7752(2) 0.131(3) Uani 1 1 d D U . . .
H40A H 0.155939 0.703319 0.779815 0.197 Uiso 1 1 calc R U . . .
H40B H 0.199509 0.733257 0.792486 0.197 Uiso 1 1 calc R U . . .
H40C H 0.197851 0.684438 0.773961 0.197 Uiso 1 1 calc R U . . .
C41 C 0.1680(2) 0.7381(3) 0.74343(18) 0.0998(19) Uani 1 1 d D U . . .
C42 C 0.1859(2) 0.7803(3) 0.7386(2) 0.115(2) Uani 1 1 d D U . . .
H42 H 0.208065 0.794502 0.756282 0.138 Uiso 1 1 calc R U . . .
C43 C 0.1719(2) 0.8019(3) 0.7085(2) 0.116(2) Uani 1 1 d D U . . .
H43 H 0.184795 0.830160 0.705013 0.139 Uiso 1 1 calc R U . . .
C44 C 0.1379(2) 0.7808(2) 0.68335(19) 0.0959(19) Uani 1 1 d D U . . .
H44 H 0.127482 0.794140 0.662190 0.115 Uiso 1 1 calc R U . . .
C45 C 0.12037(19) 0.7405(2) 0.69010(15) 0.0797(15) Uani 1 1 d D U . . .
C46 C 0.08337(18) 0.7178(2) 0.66630(15) 0.0739(14) Uani 1 1 d D U . . .
H46 H 0.070274 0.730848 0.645196 0.089 Uiso 1 1 calc R U . . .
C47 C 0.03291(16) 0.65745(18) 0.65088(12) 0.0641(12) Uani 1 1 d D U . . .
C48 C 0.03317(17) 0.6434(2) 0.62064(13) 0.0687(13) Uani 1 1 d D U . . .
H48 H 0.057705 0.649913 0.615130 0.082 Uiso 1 1 calc R U . . .
C49 C -0.00136(17) 0.6204(2) 0.59860(13) 0.0699(14) Uani 1 1 d D U . . .
H49 H -0.000963 0.611878 0.577867 0.084 Uiso 1 1 calc R U . . .
C50 C -0.03721(16) 0.60973(19) 0.60702(12) 0.0628(12) Uani 1 1 d D U . . .
C51 C -0.03790(17) 0.62376(18) 0.63740(12) 0.0647(12) Uani 1 1 d D U . . .
H51 H -0.062331 0.617378 0.643049 0.078 Uiso 1 1 calc R U . . .
C52 C -0.00283(16) 0.64690(19) 0.65899(13) 0.0662(13) Uani 1 1 d D U . . .
H52 H -0.003084 0.655775 0.679702 0.079 Uiso 1 1 calc R U . . .
C53 C 0.1851(3) 0.2102(3) 0.7317(2) 0.120(3) Uani 1 1 d D U . . .
H53A H 0.163756 0.189343 0.735185 0.180 Uiso 1 1 calc R U . . .
H53B H 0.213973 0.200921 0.746105 0.180 Uiso 1 1 calc R U . . .
H53C H 0.183214 0.207778 0.709000 0.180 Uiso 1 1 calc R U . . .
C54 C 0.1765(2) 0.2601(3) 0.73885(16) 0.0965(18) Uani 1 1 d D U . . .
C55 C 0.2035(3) 0.2844(3) 0.76645(18) 0.110(2) Uani 1 1 d D U . . .
H55 H 0.228509 0.269631 0.781147 0.132 Uiso 1 1 calc R U . . .
C56 C 0.1934(3) 0.3295(3) 0.77191(19) 0.114(2) Uani 1 1 d D U . . .
H56 H 0.211317 0.346322 0.790443 0.136 Uiso 1 1 calc R U . . .
C57 C 0.1563(2) 0.3509(3) 0.74997(16) 0.0988(19) Uani 1 1 d D U . . .
H57 H 0.148118 0.381797 0.753768 0.119 Uiso 1 1 calc R U . . .
C58 C 0.1325(2) 0.3264(2) 0.72332(15) 0.0830(15) Uani 1 1 d D U . . .
C59 C 0.0936(2) 0.3451(2) 0.69833(15) 0.0811(15) Uani 1 1 d D U . . .
H59 H 0.084202 0.376231 0.700149 0.097 Uiso 1 1 calc R U . . .
C60 C 0.03539(18) 0.33816(19) 0.64923(13) 0.0714(13) Uani 1 1 d D U . . .
C61 C -0.00312(18) 0.3139(2) 0.64118(14) 0.0713(13) Uani 1 1 d D U . . .
H61 H -0.004687 0.286274 0.652890 0.086 Uiso 1 1 calc R U . . .
C62 C -0.03892(19) 0.32941(19) 0.61641(14) 0.0723(14) Uani 1 1 d D U . . .
H62 H -0.065532 0.313509 0.611809 0.087 Uiso 1 1 calc R U . . .
C63 C -0.03657(17) 0.36884(19) 0.59770(13) 0.0681(13) Uani 1 1 d D U . . .
C64 C 0.00159(17) 0.3935(2) 0.60606(14) 0.0711(13) Uani 1 1 d D U . . .
H64 H 0.003190 0.421090 0.594322 0.085 Uiso 1 1 calc R U . . .
C65 C 0.03750(18) 0.3783(2) 0.63151(14) 0.0710(13) Uani 1 1 d D U . . .
H65 H 0.063760 0.395160 0.636966 0.085 Uiso 1 1 calc R U . . .
C66 C -0.08934(17) 0.4013(2) 0.44601(16) 0.0751(14) Uani 1 1 d . U . . .
C67 C -0.09564(17) 0.4362(2) 0.42150(15) 0.0735(14) Uani 1 1 d . U . . .
H67 H -0.108641 0.427205 0.399354 0.088 Uiso 1 1 calc R U . . .
C68 C -0.08336(18) 0.4833(2) 0.42885(15) 0.0748(14) Uani 1 1 d . U . . .
C69 C -0.09893(18) 0.5249(3) 0.41067(15) 0.0793(15) Uani 1 1 d . U . . .
C70 C -0.09613(16) 0.5699(2) 0.42525(14) 0.0713(13) Uani 1 1 d . U . . .
H70 H -0.107788 0.596385 0.411846 0.086 Uiso 1 1 calc R U . . .
C71 C -0.07668(17) 0.5763(2) 0.45881(14) 0.0731(13) Uani 1 1 d . U . . .
C72 C -0.08325(18) 0.6123(2) 0.47860(16) 0.0760(14) Uani 1 1 d . U . . .
C73 C -0.07480(16) 0.6058(2) 0.51292(15) 0.0689(13) Uani 1 1 d . U . . .
H73 H -0.079355 0.630991 0.525481 0.083 Uiso 1 1 calc R U . . .
C74 C -0.05988(17) 0.5622(2) 0.52762(14) 0.0699(13) Uani 1 1 d . U . . .
C75 C -0.06433(17) 0.5433(2) 0.55680(14) 0.0715(13) Uani 1 1 d . U . . .
C76 C -0.06227(16) 0.4936(2) 0.56264(14) 0.0684(13) Uani 1 1 d . U . . .
H76 H -0.065658 0.481949 0.581793 0.082 Uiso 1 1 calc R U . . .
C77 C -0.05536(17) 0.4616(2) 0.54066(14) 0.0693(13) Uani 1 1 d . U . . .
C78 C -0.06738(17) 0.4130(2) 0.53660(15) 0.0717(13) Uani 1 1 d . U . . .
C79 C -0.07468(17) 0.3886(2) 0.50639(15) 0.0727(14) Uani 1 1 d . U . . .
H79 H -0.082508 0.356290 0.504560 0.087 Uiso 1 1 calc R U . . .
C80 C -0.07026(17) 0.4125(2) 0.47907(15) 0.0722(13) Uani 1 1 d . U . . .
C81 C -0.05293(16) 0.4577(2) 0.48530(15) 0.0680(13) Uani 1 1 d . U . . .
C82 C -0.05871(16) 0.4925(2) 0.46164(14) 0.0697(13) Uani 1 1 d . U . . .
C83 C -0.05542(16) 0.5361(2) 0.47625(15) 0.0691(13) Uani 1 1 d . U . . .
C84 C -0.04760(15) 0.5292(2) 0.50957(14) 0.0651(12) Uani 1 1 d . U . . .
C85 C -0.04526(15) 0.4812(2) 0.51566(13) 0.0672(12) Uani 1 1 d . U . . .
N11 N 0.00074(15) 0.18599(16) 0.35447(12) 0.0723(12) Uani 1 1 d D U . . .
N12 N 0.06326(14) 0.24567(16) 0.38747(12) 0.0713(11) Uani 1 1 d D U . . .
N13 N -0.02388(16) 0.61273(17) 0.25383(11) 0.0742(12) Uani 1 1 d D U . . .
N14 N 0.04360(15) 0.59531(16) 0.30875(11) 0.0711(11) Uani 1 1 d D U . . .
N15 N 0.03068(16) 0.88852(15) 0.50016(12) 0.0734(12) Uani 1 1 d D U . . .
N16 N 0.09053(15) 0.82058(15) 0.51331(12) 0.0725(12) Uani 1 1 d D U . . .
N17 N 0.09265(15) 0.61987(18) 0.75283(11) 0.0766(12) Uani 1 1 d D U . . .
N18 N 0.14214(15) 0.5952(2) 0.71959(12) 0.0807(13) Uani 1 1 d D U . . .
N19 N 0.07584(16) 0.19322(17) 0.66041(11) 0.0791(13) Uani 1 1 d D U . . .
N20 N 0.12686(16) 0.24431(18) 0.63859(13) 0.0794(13) Uani 1 1 d D U . . .
C101 C -0.0446(2) 0.1208(2) 0.35793(17) 0.0890(18) Uani 1 1 d D U . . .
H10A H -0.075951 0.119608 0.351503 0.133 Uiso 1 1 calc R U . . .
H10B H -0.031691 0.128467 0.381107 0.133 Uiso 1 1 calc R U . . .
H10C H -0.033954 0.090179 0.353905 0.133 Uiso 1 1 calc R U . . .
C102 C -0.03271(19) 0.15768(19) 0.33858(15) 0.0757(14) Uani 1 1 d D U . . .
C103 C -0.0547(2) 0.1628(2) 0.30552(15) 0.0816(15) Uani 1 1 d D U . . .
H103 H -0.078417 0.142930 0.294674 0.098 Uiso 1 1 calc R U . . .
C104 C -0.0422(2) 0.1968(2) 0.28817(16) 0.0829(16) Uani 1 1 d D U . . .
H104 H -0.057100 0.200048 0.265434 0.100 Uiso 1 1 calc R U . . .
C105 C -0.00782(18) 0.2260(2) 0.30420(14) 0.0761(14) Uani 1 1 d D U . . .
H105 H 0.001660 0.249541 0.292981 0.091 Uiso 1 1 calc R U . . .
C106 C 0.01214(18) 0.21921(19) 0.33755(14) 0.0732(14) Uani 1 1 d D U . . .
C107 C 0.04759(17) 0.2505(2) 0.35640(15) 0.0719(14) Uani 1 1 d D U . . .
H107 H 0.058572 0.273678 0.345885 0.086 Uiso 1 1 calc R U . . .
C108 C 0.09781(17) 0.27455(18) 0.40685(13) 0.0688(13) Uani 1 1 d D U . . .
C109 C 0.10357(18) 0.2779(2) 0.43990(13) 0.0719(14) Uani 1 1 d D U . . .
H109 H 0.084784 0.261483 0.448138 0.086 Uiso 1 1 calc R U . . .
C110 C 0.13619(17) 0.30465(19) 0.46027(14) 0.0705(14) Uani 1 1 d D U . . .
H110 H 0.140092 0.306471 0.482680 0.085 Uiso 1 1 calc R U . . .
C111 C 0.16357(16) 0.32909(19) 0.44870(14) 0.0675(13) Uani 1 1 d D U . . .
C112 C 0.15786(18) 0.3255(2) 0.41579(14) 0.0735(14) Uani 1 1 d D U . . .
H112 H 0.176365 0.342211 0.407459 0.088 Uiso 1 1 calc R U . . .
C113 C 0.12585(17) 0.29802(19) 0.39558(14) 0.0709(13) Uani 1 1 d D U . . .
H113 H 0.122847 0.295034 0.373401 0.085 Uiso 1 1 calc R U . . .
C114 C -0.0780(3) 0.5791(3) 0.20573(18) 0.103(2) Uani 1 1 d D U . . .
H11A H -0.105352 0.588549 0.189089 0.154 Uiso 1 1 calc R U . . .
H11B H -0.083128 0.553717 0.218949 0.154 Uiso 1 1 calc R U . . .
H11C H -0.058328 0.568091 0.195219 0.154 Uiso 1 1 calc R U . . .
C115 C -0.0585(2) 0.6205(2) 0.22706(15) 0.0811(15) Uani 1 1 d D U . . .
C116 C -0.0750(2) 0.6662(2) 0.21911(16) 0.0887(17) Uani 1 1 d D U . . .
H116 H -0.099102 0.671533 0.199789 0.106 Uiso 1 1 calc R U . . .
C117 C -0.0564(2) 0.7030(2) 0.23910(17) 0.0919(18) Uani 1 1 d D U . . .
H117 H -0.068348 0.733717 0.234483 0.110 Uiso 1 1 calc R U . . .
C118 C -0.0199(2) 0.6949(2) 0.26633(16) 0.0874(17) Uani 1 1 d D U . . .
H118 H -0.005600 0.720075 0.280158 0.105 Uiso 1 1 calc R U . . .
C119 C -0.0047(2) 0.6493(2) 0.27286(14) 0.0763(14) Uani 1 1 d D U . . .
C120 C 0.03297(19) 0.6384(2) 0.30214(14) 0.0751(14) Uani 1 1 d D U . . .
H120 H 0.049015 0.662941 0.315811 0.090 Uiso 1 1 calc R U . . .
C121 C 0.07972(18) 0.58421(19) 0.33679(13) 0.0708(13) Uani 1 1 d D U . . .
C122 C 0.08076(19) 0.5398(2) 0.35104(13) 0.0723(14) Uani 1 1 d D U . . .
H122 H 0.057681 0.518429 0.341791 0.087 Uiso 1 1 calc R U . . .
C123 C 0.11505(17) 0.5271(2) 0.37837(13) 0.0702(13) Uani 1 1 d D U . . .
H123 H 0.115076 0.497237 0.388111 0.084 Uiso 1 1 calc R U . . .
C124 C 0.14932(18) 0.5573(2) 0.39171(13) 0.0724(14) Uani 1 1 d D U . . .
C125 C 0.1488(2) 0.6011(2) 0.37724(16) 0.0864(17) Uani 1 1 d D U . . .
H125 H 0.172333 0.622140 0.386070 0.104 Uiso 1 1 calc R U . . .
C126 C 0.1140(2) 0.6139(2) 0.35000(16) 0.0888(17) Uani 1 1 d D U . . .
H126 H 0.113967 0.643785 0.340296 0.107 Uiso 1 1 calc R U . . .
C127 C -0.0252(2) 0.9322(2) 0.45850(15) 0.0932(19) Uani 1 1 d D U . . .
H12A H -0.005562 0.932501 0.446424 0.140 Uiso 1 1 calc R U . . .
H12B H -0.039227 0.962955 0.456518 0.140 Uiso 1 1 calc R U . . .
H12C H -0.047062 0.907790 0.449587 0.140 Uiso 1 1 calc R U . . .
C128 C -0.0002(2) 0.9219(2) 0.49389(14) 0.0781(15) Uani 1 1 d D U . . .
C129 C -0.0087(2) 0.9451(2) 0.51828(15) 0.0810(15) Uani 1 1 d D U . . .
H129 H -0.030726 0.968171 0.513063 0.097 Uiso 1 1 calc R U . . .
C130 C 0.0146(2) 0.9349(2) 0.55013(16) 0.0876(17) Uani 1 1 d D U . . .
H130 H 0.008750 0.950443 0.567171 0.105 Uiso 1 1 calc R U . . .
C131 C 0.0470(2) 0.9014(2) 0.55701(16) 0.0825(16) Uani 1 1 d D U . . .
H131 H 0.064025 0.893947 0.578853 0.099 Uiso 1 1 calc R U . . .
C132 C 0.05394(19) 0.87951(19) 0.53175(15) 0.0767(14) Uani 1 1 d D U . . .
C133 C 0.08685(19) 0.84230(19) 0.53721(16) 0.0758(15) Uani 1 1 d D U . . .
H133 H 0.105232 0.834716 0.558696 0.091 Uiso 1 1 calc R U . . .
C134 C 0.12139(18) 0.78418(19) 0.51775(15) 0.0752(14) Uani 1 1 d D U . . .
C135 C 0.1145(2) 0.7519(2) 0.49297(16) 0.0805(15) Uani 1 1 d D U . . .
H135 H 0.089377 0.754644 0.474050 0.097 Uiso 1 1 calc R U . . .
C136 C 0.1430(2) 0.7158(2) 0.49479(17) 0.0847(16) Uani 1 1 d D U . . .
H136 H 0.137474 0.694036 0.477421 0.102 Uiso 1 1 calc R U . . .
C137 C 0.17969(19) 0.7118(2) 0.52218(16) 0.0812(15) Uani 1 1 d D U . . .
C138 C 0.1865(2) 0.7435(2) 0.54735(18) 0.0931(19) Uani 1 1 d D U . . .
H138 H 0.211195 0.740202 0.566552 0.112 Uiso 1 1 calc R U . . .
C139 C 0.1579(2) 0.7798(2) 0.54503(17) 0.0932(18) Uani 1 1 d D U . . .
H139 H 0.163544 0.801762 0.562304 0.112 Uiso 1 1 calc R U . . .
C140 C 0.0460(2) 0.6800(2) 0.76104(18) 0.097(2) Uani 1 1 d D U . . .
H14D H 0.059777 0.698435 0.748675 0.145 Uiso 1 1 calc R U . . .
H14E H 0.048582 0.696818 0.781078 0.145 Uiso 1 1 calc R U . . .
H14F H 0.015519 0.675559 0.747908 0.145 Uiso 1 1 calc R U . . .
C141 C 0.0677(2) 0.6327(2) 0.76942(15) 0.0830(16) Uani 1 1 d D U . . .
C142 C 0.0617(2) 0.6035(2) 0.79258(16) 0.0867(16) Uani 1 1 d D U . . .
H142 H 0.043347 0.613301 0.803660 0.104 Uiso 1 1 calc R U . . .
C143 C 0.0818(2) 0.5604(3) 0.79983(16) 0.0930(18) Uani 1 1 d D U . . .
H143 H 0.077755 0.540204 0.815660 0.112 Uiso 1 1 calc R U . . .
C144 C 0.1089(2) 0.5476(2) 0.78264(16) 0.0918(18) Uani 1 1 d D U . . .
H144 H 0.124235 0.518731 0.787101 0.110 Uiso 1 1 calc R U . . .
C145 C 0.1123(2) 0.5774(2) 0.75971(14) 0.0799(15) Uani 1 1 d D U . . .
C146 C 0.1396(2) 0.5665(2) 0.74072(16) 0.0857(16) Uani 1 1 d D U . . .
H146 H 0.155255 0.537835 0.744350 0.103 Uiso 1 1 calc R U . . .
C147 C 0.16843(19) 0.5858(2) 0.70059(14) 0.0817(16) Uani 1 1 d D U . . .
C148 C 0.1603(2) 0.6137(3) 0.67289(15) 0.0891(18) Uani 1 1 d D U . . .
H148 H 0.138180 0.636660 0.667457 0.107 Uiso 1 1 calc R U . . .
C149 C 0.1847(2) 0.6077(3) 0.65320(15) 0.0889(18) Uani 1 1 d D U . . .
H149 H 0.179279 0.626781 0.634425 0.107 Uiso 1 1 calc R U . . .
C150 C 0.21706(18) 0.5738(2) 0.66116(15) 0.0816(16) Uani 1 1 d D U . . .
C151 C 0.2238(2) 0.5459(3) 0.68795(17) 0.0938(18) Uani 1 1 d D U . . .
H151 H 0.244899 0.521760 0.692824 0.113 Uiso 1 1 calc R U . . .
C152 C 0.2004(2) 0.5523(3) 0.70801(16) 0.0912(18) Uani 1 1 d D U . . .
H152 H 0.206415 0.533563 0.726965 0.109 Uiso 1 1 calc R U . . .
C153 C 0.0368(2) 0.1911(2) 0.69760(16) 0.0900(18) Uani 1 1 d D U . . .
H15A H 0.015819 0.216063 0.687898 0.135 Uiso 1 1 calc R U . . .
H15B H 0.062220 0.204636 0.714324 0.135 Uiso 1 1 calc R U . . .
H15C H 0.023930 0.167403 0.707466 0.135 Uiso 1 1 calc R U . . .
C154 C 0.0498(2) 0.1684(2) 0.67162(14) 0.0788(15) Uani 1 1 d D U . . .
C155 C 0.0348(2) 0.1244(2) 0.65891(16) 0.0863(16) Uani 1 1 d D U . . .
H155 H 0.016190 0.107358 0.666988 0.104 Uiso 1 1 calc R U . . .
C156 C 0.0465(2) 0.1055(2) 0.63486(17) 0.0918(18) Uani 1 1 d D U . . .
H156 H 0.035661 0.075832 0.625586 0.110 Uiso 1 1 calc R U . . .
C157 C 0.0749(2) 0.1307(2) 0.62423(16) 0.0886(17) Uani 1 1 d D U . . .
H157 H 0.084549 0.117901 0.608139 0.106 Uiso 1 1 calc R U . . .
C158 C 0.0885(2) 0.1739(2) 0.63721(15) 0.0806(15) Uani 1 1 d D U . . .
C159 C 0.1167(2) 0.2029(2) 0.62627(15) 0.0831(16) Uani 1 1 d D U . . .
H159 H 0.127471 0.191597 0.610363 0.100 Uiso 1 1 calc R U . . .
C160 C 0.15436(19) 0.2748(2) 0.62872(15) 0.0776(15) Uani 1 1 d D U . . .
C161 C 0.1814(2) 0.2592(2) 0.61316(16) 0.0873(17) Uani 1 1 d D U . . .
H161 H 0.182219 0.226881 0.607973 0.105 Uiso 1 1 calc R U . . .
C162 C 0.2073(2) 0.2913(2) 0.60532(16) 0.0847(16) Uani 1 1 d D U . . .
H162 H 0.224855 0.281151 0.593724 0.102 Uiso 1 1 calc R U . . .
C163 C 0.20790(19) 0.3384(2) 0.61414(15) 0.0816(16) Uani 1 1 d D U . . .
C164 C 0.18086(19) 0.3529(2) 0.62944(14) 0.0783(15) Uani 1 1 d D U . . .
H164 H 0.180308 0.385229 0.634885 0.094 Uiso 1 1 calc R U . . .
C165 C 0.15443(19) 0.3216(2) 0.63708(14) 0.0772(15) Uani 1 1 d D U . . .
H165 H 0.136260 0.332123 0.648095 0.093 Uiso 1 1 calc R U . . .
C166 C 0.17881(16) 0.5162(2) 0.45407(13) 0.0658(12) Uani 1 1 d . U . . .
C167 C 0.18049(16) 0.4679(2) 0.45722(13) 0.0661(13) Uani 1 1 d . U . . .
H167 H 0.185055 0.449486 0.440772 0.079 Uiso 1 1 calc R U . . .
C168 C 0.17552(15) 0.44454(19) 0.48473(13) 0.0630(12) Uani 1 1 d . U . . .
C169 C 0.19059(16) 0.39861(19) 0.49792(14) 0.0651(12) Uani 1 1 d . U . . .
C170 C 0.19902(16) 0.3884(2) 0.52976(14) 0.0678(13) Uani 1 1 d . U . . .
H170 H 0.209282 0.357880 0.537575 0.081 Uiso 1 1 calc R U . . .
C171 C 0.19288(16) 0.4225(2) 0.55219(14) 0.0680(13) Uani 1 1 d . U . . .
C172 C 0.21496(18) 0.4252(2) 0.58751(15) 0.0752(14) Uani 1 1 d . U . . .
C173 C 0.21883(18) 0.4672(2) 0.60439(15) 0.0777(15) Uani 1 1 d . U . . .
H173 H 0.233180 0.467492 0.627302 0.093 Uiso 1 1 calc R U . . .
C174 C 0.20126(17) 0.5107(2) 0.58754(14) 0.0726(13) Uani 1 1 d . U . . .
C175 C 0.21472(17) 0.5590(2) 0.59773(15) 0.0780(15) Uani 1 1 d . U . . .
C176 C 0.20759(17) 0.5948(2) 0.57616(16) 0.0784(15) Uani 1 1 d . U . . .
H176 H 0.216136 0.625700 0.584055 0.094 Uiso 1 1 calc R U . . .
C177 C 0.18758(16) 0.5876(2) 0.54184(15) 0.0703(13) Uani 1 1 d . U . . .
C178 C 0.19284(16) 0.6147(2) 0.51506(16) 0.0740(14) Uani 1 1 d . U . . .
C179 C 0.18569(16) 0.5958(2) 0.48538(15) 0.0701(13) Uani 1 1 d . U . . .
H179 H 0.189001 0.615000 0.468767 0.084 Uiso 1 1 calc R U . . .
C180 C 0.17287(15) 0.5462(2) 0.47825(13) 0.0649(12) Uani 1 1 d . U . . .
C181 C 0.16194(15) 0.52350(19) 0.50157(13) 0.0634(12) Uani 1 1 d . U . . .
C182 C 0.16348(15) 0.47408(19) 0.50517(13) 0.0609(11) Uani 1 1 d . U . . .
C183 C 0.17225(16) 0.4631(2) 0.53797(14) 0.0664(12) Uani 1 1 d . U . . .
C184 C 0.17600(16) 0.5069(2) 0.55528(14) 0.0660(12) Uani 1 1 d . U . . .
C185 C 0.16974(16) 0.5440(2) 0.53325(14) 0.0648(12) Uani 1 1 d . U . . .
N21 N 0.3827(2) 0.2277(3) 0.31450(17) 0.119(2) Uani 1 1 d D U . . .
N22 N 0.44935(19) 0.2763(2) 0.35234(14) 0.0967(16) Uani 1 1 d D U . . .
N23 N 0.4582(2) 0.1664(3) 0.60337(18) 0.132(2) Uani 1 1 d D U . . .
N24 N 0.51378(19) 0.2238(3) 0.59309(16) 0.1074(18) Uani 1 1 d D U . . .
N25 N 0.4637(2) 0.5424(3) 0.73445(15) 0.1094(19) Uani 1 1 d D U . . .
N26 N 0.51609(18) 0.5410(2) 0.70211(14) 0.0989(17) Uani 1 1 d D U . . .
N27 N 0.3927(3) 0.8607(3) 0.5256(2) 0.150(3) Uani 1 1 d D U . . .
N28 N 0.4568(2) 0.8079(2) 0.52688(18) 0.114(2) Uani 1 1 d D U . . .
N29 N 0.34508(19) 0.6585(3) 0.25387(17) 0.129(2) Uani 1 1 d D U . . .
N30 N 0.41494(18) 0.6375(3) 0.30326(15) 0.109(2) Uani 1 1 d D U . . .
C201 C 0.3465(4) 0.1508(4) 0.3055(3) 0.194(5) Uani 1 1 d D U . . .
H20A H 0.364951 0.130909 0.297780 0.291 Uiso 1 1 calc R U . . .
H20B H 0.316685 0.139804 0.295928 0.291 Uiso 1 1 calc R U . . .
H20C H 0.356070 0.148933 0.329210 0.291 Uiso 1 1 calc R U . . .
C202 C 0.3492(3) 0.2012(4) 0.2954(2) 0.138(3) Uani 1 1 d D U . . .
C203 C 0.3185(3) 0.2216(4) 0.2688(2) 0.143(3) Uani 1 1 d D U . . .
H203 H 0.293818 0.203877 0.256578 0.172 Uiso 1 1 calc R U . . .
C204 C 0.3225(3) 0.2671(4) 0.2594(2) 0.140(3) Uani 1 1 d D U . . .
H204 H 0.301860 0.279724 0.240166 0.168 Uiso 1 1 calc R U . . .
C205 C 0.3570(3) 0.2943(4) 0.2783(2) 0.128(3) Uani 1 1 d D U . . .
H205 H 0.360476 0.326058 0.272911 0.154 Uiso 1 1 calc R U . . .
C206 C 0.3865(3) 0.2721(3) 0.30581(19) 0.112(2) Uani 1 1 d D U . . .
C207 C 0.4234(2) 0.2970(3) 0.32751(19) 0.106(2) Uani 1 1 d D U . . .
H207 H 0.428215 0.328805 0.323218 0.127 Uiso 1 1 calc R U . . .
C208 C 0.4840(2) 0.3021(3) 0.37494(17) 0.0969(19) Uani 1 1 d D U . . .
C209 C 0.5255(2) 0.2837(3) 0.38504(18) 0.0974(19) Uani 1 1 d D U . . .
H209 H 0.530392 0.254447 0.376557 0.117 Uiso 1 1 calc R U . . .
C210 C 0.5591(2) 0.3072(3) 0.40696(18) 0.0978(19) Uani 1 1 d D U . . .
H210 H 0.587382 0.294820 0.412800 0.117 Uiso 1 1 calc R U . . .
C211 C 0.55265(19) 0.3496(3) 0.42103(16) 0.0904(17) Uani 1 1 d D U . . .
C212 C 0.5106(2) 0.3680(3) 0.41067(18) 0.100(2) Uani 1 1 d D U . . .
H212 H 0.505393 0.397231 0.419031 0.120 Uiso 1 1 calc R U . . .
C213 C 0.4768(2) 0.3436(3) 0.38832(18) 0.102(2) Uani 1 1 d D U . . .
H213 H 0.448363 0.355681 0.382192 0.122 Uiso 1 1 calc R U . . .
C214 C 0.4221(4) 0.1456(5) 0.6396(3) 0.189(5) Uani 1 1 d D U . . .
H21A H 0.393533 0.134007 0.637581 0.283 Uiso 1 1 calc R U . . .
H21B H 0.424545 0.178950 0.645647 0.283 Uiso 1 1 calc R U . . .
H21C H 0.444140 0.127553 0.656373 0.283 Uiso 1 1 calc R U . . .
C215 C 0.4281(3) 0.1401(4) 0.6085(2) 0.146(3) Uani 1 1 d D U . . .
C216 C 0.4056(5) 0.1057(5) 0.5857(3) 0.194(5) Uani 1 1 d D U . . .
H216 H 0.384654 0.086840 0.589917 0.232 Uiso 1 1 calc R U . . .
C217 C 0.4135(5) 0.0991(5) 0.5577(3) 0.207(5) Uani 1 1 d D U . . .
H217 H 0.397676 0.076591 0.542072 0.248 Uiso 1 1 calc R U . . .
C218 C 0.4457(5) 0.1264(5) 0.5526(3) 0.187(5) Uani 1 1 d D U . . .
H218 H 0.452996 0.122094 0.533824 0.225 Uiso 1 1 calc R U . . .
C219 C 0.4666(3) 0.1600(4) 0.5760(2) 0.139(3) Uani 1 1 d D U . . .
C220 C 0.4962(3) 0.1935(3) 0.5707(2) 0.127(3) Uani 1 1 d D U . . .
H220 H 0.502435 0.193109 0.551279 0.153 Uiso 1 1 calc R U . . .
C221 C 0.5402(2) 0.2597(3) 0.58818(18) 0.102(2) Uani 1 1 d D U . . .
C222 C 0.5241(2) 0.2938(3) 0.56453(19) 0.105(2) Uani 1 1 d D U . . .
H222 H 0.494988 0.292205 0.550272 0.127 Uiso 1 1 calc R U . . .
C223 C 0.5499(2) 0.3303(3) 0.56135(18) 0.102(2) Uani 1 1 d D U . . .
H223 H 0.538601 0.352840 0.544514 0.122 Uiso 1 1 calc R U . . .
C224 C 0.59187(19) 0.3342(3) 0.58238(17) 0.101(2) Uani 1 1 d D U . . .
C225 C 0.6085(2) 0.2986(3) 0.6062(2) 0.120(3) Uani 1 1 d D U . . .
H225 H 0.637893 0.299196 0.619976 0.144 Uiso 1 1 calc R U . . .
C226 C 0.5821(2) 0.2632(3) 0.60959(19) 0.110(2) Uani 1 1 d D U . . .
H226 H 0.592837 0.241055 0.626752 0.132 Uiso 1 1 calc R U . . .
C227 C 0.4168(4) 0.5887(3) 0.7527(3) 0.166(5) Uani 1 1 d D U . . .
H22A H 0.402061 0.600807 0.730695 0.250 Uiso 1 1 calc R U . . .
H22B H 0.439365 0.610718 0.764979 0.250 Uiso 1 1 calc R U . . .
H22C H 0.395982 0.585103 0.763664 0.250 Uiso 1 1 calc R U . . .
C228 C 0.4363(3) 0.5422(3) 0.7509(2) 0.120(2) Uani 1 1 d D U . . .
C229 C 0.4287(3) 0.5031(3) 0.7659(2) 0.133(3) Uani 1 1 d D U . . .
H229 H 0.409804 0.504804 0.777669 0.160 Uiso 1 1 calc R U . . .
C230 C 0.4481(4) 0.4617(4) 0.7641(3) 0.157(4) Uani 1 1 d D U . . .
H230 H 0.443994 0.434482 0.775207 0.188 Uiso 1 1 calc R U . . .
C231 C 0.4737(3) 0.4605(4) 0.7458(3) 0.148(3) Uani 1 1 d D U . . .
H231 H 0.485341 0.431394 0.742238 0.178 Uiso 1 1 calc R U . . .
C232 C 0.4826(3) 0.5004(3) 0.7329(2) 0.117(2) Uani 1 1 d D U . . .
C233 C 0.5111(3) 0.5023(3) 0.71363(19) 0.112(2) Uani 1 1 d D U . . .
H233 H 0.525089 0.474775 0.710155 0.135 Uiso 1 1 calc R U . . .
C234 C 0.5420(2) 0.5447(3) 0.68211(15) 0.0945(19) Uani 1 1 d D U . . .
C235 C 0.5800(2) 0.5694(3) 0.69341(16) 0.107(2) Uani 1 1 d D U . . .
H235 H 0.589292 0.582718 0.714580 0.128 Uiso 1 1 calc R U . . .
C236 C 0.6047(2) 0.5751(3) 0.67448(15) 0.100(2) Uani 1 1 d D U . . .
H236 H 0.630962 0.592109 0.682677 0.120 Uiso 1 1 calc R U . . .
C237 C 0.5916(2) 0.5562(3) 0.64375(15) 0.099(2) Uani 1 1 d D U . . .
C238 C 0.5536(2) 0.5302(3) 0.63245(16) 0.108(2) Uani 1 1 d D U . . .
H238 H 0.544326 0.516721 0.611315 0.130 Uiso 1 1 calc R U . . .
C239 C 0.5292(2) 0.5238(3) 0.65225(16) 0.103(2) Uani 1 1 d D U . . .
H239 H 0.503893 0.505105 0.644943 0.124 Uiso 1 1 calc R U . . .
C240 C 0.3350(5) 0.9115(6) 0.4915(4) 0.245(8) Uani 1 1 d D U . . .
H24A H 0.327634 0.887764 0.474204 0.368 Uiso 1 1 calc R U . . .
H24B H 0.353073 0.935806 0.487176 0.368 Uiso 1 1 calc R U . . .
H24C H 0.308555 0.925837 0.492170 0.368 Uiso 1 1 calc R U . . .
C241 C 0.3591(4) 0.8883(5) 0.5238(3) 0.190(5) Uani 1 1 d D U . . .
C242 C 0.3485(5) 0.8947(6) 0.5510(4) 0.217(6) Uani 1 1 d D U . . .
H242 H 0.324823 0.914305 0.549697 0.261 Uiso 1 1 calc R U . . .
C243 C 0.3717(5) 0.8731(5) 0.5804(4) 0.211(6) Uani 1 1 d D U . . .
H243 H 0.363314 0.877612 0.598669 0.253 Uiso 1 1 calc R U . . .
C244 C 0.4070(4) 0.8450(4) 0.5833(3) 0.173(4) Uani 1 1 d D U . . .
H244 H 0.424562 0.830983 0.603254 0.208 Uiso 1 1 calc R U . . .
C245 C 0.4142(3) 0.8392(4) 0.5543(3) 0.144(3) Uani 1 1 d D U . . .
C246 C 0.4491(3) 0.8094(3) 0.5533(3) 0.132(3) Uani 1 1 d D U . . .
H246 H 0.465667 0.791494 0.571752 0.159 Uiso 1 1 calc R U . . .
C247 C 0.4900(2) 0.7762(3) 0.5253(2) 0.107(2) Uani 1 1 d D U . . .
C248 C 0.5233(3) 0.7946(3) 0.5174(2) 0.116(2) Uani 1 1 d D U . . .
H248 H 0.525289 0.827587 0.514791 0.139 Uiso 1 1 calc R U . . .
C249 C 0.5538(2) 0.7649(3) 0.5132(2) 0.108(2) Uani 1 1 d D U . . .
H249 H 0.576537 0.777496 0.507457 0.130 Uiso 1 1 calc R U . . .
C250 C 0.5513(2) 0.7167(3) 0.51737(19) 0.101(2) Uani 1 1 d D U . . .
C251 C 0.5185(2) 0.6989(3) 0.52635(19) 0.104(2) Uani 1 1 d D U . . .
H251 H 0.517160 0.666129 0.530259 0.125 Uiso 1 1 calc R U . . .
C252 C 0.4876(2) 0.7291(3) 0.5296(2) 0.104(2) Uani 1 1 d D U . . .
H252 H 0.464433 0.716640 0.534854 0.125 Uiso 1 1 calc R U . . .
C253 C 0.3020(3) 0.6379(4) 0.1994(2) 0.160(4) Uani 1 1 d D U . . .
H25A H 0.272847 0.643807 0.183926 0.241 Uiso 1 1 calc R U . . .
H25B H 0.304130 0.605357 0.207120 0.241 Uiso 1 1 calc R U . . .
H25C H 0.322781 0.643153 0.188677 0.241 Uiso 1 1 calc R U . . .
C254 C 0.3111(3) 0.6696(4) 0.2267(2) 0.140(3) Uani 1 1 d D U . . .
C255 C 0.2884(3) 0.7103(4) 0.2274(3) 0.156(3) Uani 1 1 d D U . . .
H255 H 0.264067 0.717404 0.208622 0.187 Uiso 1 1 calc R U . . .
C256 C 0.2980(4) 0.7408(5) 0.2527(3) 0.175(4) Uani 1 1 d D U . . .
H256 H 0.281255 0.768151 0.251876 0.209 Uiso 1 1 calc R U . . .
C257 C 0.3340(3) 0.7294(4) 0.2801(3) 0.156(3) Uani 1 1 d D U . . .
H257 H 0.342960 0.749250 0.298682 0.187 Uiso 1 1 calc R U . . .
C258 C 0.3560(2) 0.6892(4) 0.2793(2) 0.130(3) Uani 1 1 d D U . . .
C259 C 0.3947(2) 0.6753(3) 0.3062(2) 0.121(3) Uani 1 1 d D U . . .
H259 H 0.404999 0.693613 0.325469 0.145 Uiso 1 1 calc R U . . .
C260 C 0.45345(19) 0.6223(3) 0.32928(16) 0.104(2) Uani 1 1 d D U . . .
C261 C 0.4894(2) 0.6124(3) 0.32155(17) 0.105(2) Uani 1 1 d D U . . .
H261 H 0.488855 0.617656 0.300113 0.126 Uiso 1 1 calc R U . . .
C262 C 0.5259(2) 0.5949(3) 0.34498(16) 0.106(2) Uani 1 1 d D U . . .
H262 H 0.550320 0.587396 0.339599 0.127 Uiso 1 1 calc R U . . .
C263 C 0.52705(19) 0.5880(3) 0.37679(16) 0.097(2) Uani 1 1 d D U . . .
C264 C 0.4903(2) 0.5971(3) 0.38380(16) 0.103(2) Uani 1 1 d D U . . .
H264 H 0.490231 0.590632 0.404935 0.124 Uiso 1 1 calc R U . . .
C265 C 0.4541(2) 0.6154(3) 0.36060(16) 0.108(2) Uani 1 1 d D U . . .
H265 H 0.429669 0.623230 0.365956 0.129 Uiso 1 1 calc R U . . .
C266 C 0.5768(2) 0.4117(3) 0.47337(18) 0.0966(18) Uani 1 1 d . U . . .
C267 C 0.58537(19) 0.3985(3) 0.50618(18) 0.0960(18) Uani 1 1 d . U . . .
H267 H 0.596987 0.368120 0.513138 0.115 Uiso 1 1 calc R U . . .
C268 C 0.5774(2) 0.4286(3) 0.52899(17) 0.0952(18) Uani 1 1 d . U . . .
C269 C 0.5957(2) 0.4284(3) 0.56305(19) 0.1027(19) Uani 1 1 d . U . . .
C270 C 0.5976(2) 0.4688(3) 0.58156(18) 0.1008(19) Uani 1 1 d . U . . .
H270 H 0.610684 0.466837 0.604546 0.121 Uiso 1 1 calc R U . . .
C271 C 0.5809(2) 0.5122(3) 0.56729(17) 0.0985(18) Uani 1 1 d . U . . .
C272 C 0.5915(2) 0.5584(4) 0.57955(17) 0.103(2) Uani 1 1 d . U . . .
C273 C 0.58455(19) 0.5992(3) 0.55849(17) 0.099(2) Uani 1 1 d . U . . .
H273 H 0.592556 0.629493 0.567900 0.118 Uiso 1 1 calc R U . . .
C274 C 0.5664(2) 0.5951(3) 0.52489(17) 0.0946(17) Uani 1 1 d . U . . .
C275 C 0.5693(2) 0.6239(3) 0.50003(19) 0.1003(18) Uani 1 1 d . U . . .
C276 C 0.56341(19) 0.6079(3) 0.46806(17) 0.0917(17) Uani 1 1 d . U . . .
H276 H 0.566046 0.629447 0.452387 0.110 Uiso 1 1 calc R U . . .
C277 C 0.55367(18) 0.5602(3) 0.45956(16) 0.0913(17) Uani 1 1 d . U . . .
C278 C 0.56067(19) 0.5342(3) 0.43415(16) 0.0950(18) Uani 1 1 d . U . . .
C279 C 0.56405(18) 0.4844(3) 0.43536(15) 0.0905(18) Uani 1 1 d . U . . .
H279 H 0.568637 0.468216 0.417998 0.109 Uiso 1 1 calc R U . . .
C280 C 0.5608(2) 0.4577(3) 0.46196(17) 0.0938(17) Uani 1 1 d . U . . .
C281 C 0.54672(18) 0.4847(3) 0.48326(16) 0.0862(16) Uani 1 1 d . U . . .
C282 C 0.55504(18) 0.4702(3) 0.51621(17) 0.0896(16) Uani 1 1 d . U . . .
C283 C 0.55629(18) 0.5104(3) 0.53353(16) 0.0884(16) Uani 1 1 d . U . . .
C284 C 0.54968(18) 0.5499(3) 0.51349(17) 0.0898(16) Uani 1 1 d . U . . .
C285 C 0.54381(18) 0.5326(3) 0.48192(16) 0.0873(16) Uani 1 1 d . U . . .
N31 N 0.4552(3) 0.1503(3) 0.3742(2) 0.133(2) Uani 1 1 d D U . . .
N32 N 0.4044(2) 0.2023(3) 0.39568(16) 0.1093(18) Uani 1 1 d D U . . .
N33 N 0.52879(18) 0.2221(2) 0.67837(15) 0.1082(19) Uani 1 1 d D U . . .
N34 N 0.45960(17) 0.2701(2) 0.64275(14) 0.1015(18) Uani 1 1 d D U . . .
N35 N 0.5061(2) 0.6566(3) 0.72476(15) 0.114(2) Uani 1 1 d D U . . .
N36 N 0.43808(19) 0.6316(2) 0.67361(15) 0.1026(17) Uani 1 1 d D U . . .
N37 N 0.4267(3) 0.8824(3) 0.4572(2) 0.154(3) Uani 1 1 d D U . . .
N38 N 0.3759(2) 0.8078(2) 0.44966(18) 0.115(2) Uani 1 1 d D U . . .
N39 N 0.3981(2) 0.5638(3) 0.23112(16) 0.116(2) Uani 1 1 d D U . . .
N40 N 0.35559(19) 0.5370(3) 0.26906(16) 0.117(2) Uani 1 1 d D U . . .
C301 C 0.4867(4) 0.1403(4) 0.3329(3) 0.160(4) Uani 1 1 d D U . . .
H30A H 0.494063 0.113524 0.321909 0.240 Uiso 1 1 calc R U . . .
H30B H 0.510264 0.163261 0.338932 0.240 Uiso 1 1 calc R U . . .
H30C H 0.460347 0.155209 0.318286 0.240 Uiso 1 1 calc R U . . .
C302 C 0.4799(4) 0.1236(4) 0.3629(3) 0.155(3) Uani 1 1 d D U . . .
C303 C 0.5026(5) 0.0863(5) 0.3819(4) 0.208(5) Uani 1 1 d D U . . .
H303 H 0.526709 0.074210 0.377757 0.249 Uiso 1 1 calc R U . . .
C304 C 0.4920(6) 0.0662(5) 0.4065(4) 0.221(6) Uani 1 1 d D U . . .
H304 H 0.501519 0.035699 0.414798 0.265 Uiso 1 1 calc R U . . .
C305 C 0.4660(4) 0.0940(4) 0.4183(3) 0.186(5) Uani 1 1 d D U . . .
H305 H 0.461027 0.085285 0.437447 0.224 Uiso 1 1 calc R U . . .
C306 C 0.4474(4) 0.1353(3) 0.4011(3) 0.143(3) Uani 1 1 d D U . . .
C307 C 0.4186(3) 0.1637(3) 0.4116(2) 0.122(3) Uani 1 1 d D U . . .
H307 H 0.410465 0.154457 0.429309 0.147 Uiso 1 1 calc R U . . .
C308 C 0.3743(2) 0.2307(3) 0.40297(18) 0.104(2) Uani 1 1 d D U . . .
C309 C 0.3688(2) 0.2769(3) 0.39048(19) 0.106(2) Uani 1 1 d D U . . .
H309 H 0.385523 0.287105 0.378237 0.128 Uiso 1 1 calc R U . . .
C310 C 0.3395(2) 0.3079(3) 0.39553(19) 0.109(2) Uani 1 1 d D U . . .
H310 H 0.336993 0.339159 0.387373 0.131 Uiso 1 1 calc R U . . .
C311 C 0.3140(2) 0.2927(3) 0.41274(18) 0.104(2) Uani 1 1 d D U . . .
C312 C 0.3203(2) 0.2471(3) 0.4253(2) 0.110(2) Uani 1 1 d D U . . .
H312 H 0.304151 0.236624 0.437917 0.131 Uiso 1 1 calc R U . . .
C313 C 0.3489(2) 0.2173(3) 0.4200(2) 0.110(2) Uani 1 1 d D U . . .
H313 H 0.351508 0.186155 0.428432 0.133 Uiso 1 1 calc R U . . .
C314 C 0.5801(3) 0.1632(4) 0.6766(2) 0.145(4) Uani 1 1 d D U . . .
H31A H 0.596923 0.179050 0.665390 0.217 Uiso 1 1 calc R U . . .
H31B H 0.555156 0.147738 0.660596 0.217 Uiso 1 1 calc R U . . .
H31C H 0.598031 0.139572 0.691583 0.217 Uiso 1 1 calc R U . . .
C315 C 0.5650(2) 0.1987(3) 0.6954(2) 0.120(2) Uani 1 1 d D U . . .
C316 C 0.5852(3) 0.2066(4) 0.7286(2) 0.128(3) Uani 1 1 d D U . . .
H316 H 0.610041 0.188877 0.740585 0.154 Uiso 1 1 calc R U . . .
C317 C 0.5696(2) 0.2397(4) 0.7442(2) 0.125(3) Uani 1 1 d D U . . .
H317 H 0.584026 0.245756 0.766698 0.150 Uiso 1 1 calc R U . . .
C318 C 0.5321(2) 0.2647(3) 0.72655(17) 0.113(2) Uani 1 1 d D U . . .
H318 H 0.520219 0.287576 0.736655 0.136 Uiso 1 1 calc R U . . .
C319 C 0.5132(2) 0.2544(3) 0.69388(17) 0.106(2) Uani 1 1 d D U . . .
C320 C 0.4740(2) 0.2785(3) 0.67326(17) 0.103(2) Uani 1 1 d D U . . .
H320 H 0.459582 0.300042 0.682380 0.124 Uiso 1 1 calc R U . . .
C321 C 0.4228(2) 0.2938(3) 0.62152(16) 0.099(2) Uani 1 1 d D U . . .
C322 C 0.3937(2) 0.3193(3) 0.63133(17) 0.111(2) Uani 1 1 d D U . . .
H322 H 0.398461 0.322418 0.653818 0.133 Uiso 1 1 calc R U . . .
C323 C 0.3580(2) 0.3401(3) 0.60857(16) 0.106(2) Uani 1 1 d D U . . .
H323 H 0.338108 0.356825 0.615462 0.128 Uiso 1 1 calc R U . . .
C324 C 0.35132(19) 0.3366(3) 0.57581(16) 0.098(2) Uani 1 1 d D U . . .
C325 C 0.3798(2) 0.3108(3) 0.56531(17) 0.097(2) Uani 1 1 d D U . . .
H325 H 0.374707 0.307599 0.542781 0.117 Uiso 1 1 calc R U . . .
C326 C 0.4155(2) 0.2900(3) 0.58837(16) 0.102(2) Uani 1 1 d D U . . .
H326 H 0.435159 0.272897 0.581459 0.122 Uiso 1 1 calc R U . . .
C327 C 0.5615(3) 0.6293(4) 0.7733(2) 0.136(3) Uani 1 1 d D U . . .
H32A H 0.538764 0.610500 0.776625 0.205 Uiso 1 1 calc R U . . .
H32B H 0.579948 0.642811 0.794103 0.205 Uiso 1 1 calc R U . . .
H32C H 0.578781 0.609236 0.764637 0.205 Uiso 1 1 calc R U . . .
C328 C 0.5416(3) 0.6683(3) 0.7497(2) 0.125(2) Uani 1 1 d D U . . .
C329 C 0.5571(3) 0.7130(4) 0.7529(2) 0.135(3) Uani 1 1 d D U . . .
H329 H 0.582799 0.720211 0.770516 0.162 Uiso 1 1 calc R U . . .
C330 C 0.5366(3) 0.7486(4) 0.7313(2) 0.136(3) Uani 1 1 d D U . . .
H330 H 0.547716 0.779773 0.733916 0.164 Uiso 1 1 calc R U . . .
C331 C 0.4991(3) 0.7366(3) 0.7056(2) 0.123(2) Uani 1 1 d D U . . .
H331 H 0.483338 0.759338 0.690026 0.148 Uiso 1 1 calc R U . . .
C332 C 0.4861(3) 0.6910(3) 0.70371(19) 0.110(2) Uani 1 1 d D U . . .
C333 C 0.4475(2) 0.6751(3) 0.67643(18) 0.1013(19) Uani 1 1 d D U . . .
H333 H 0.430034 0.697211 0.661217 0.122 Uiso 1 1 calc R U . . .
C334 C 0.4020(2) 0.6145(3) 0.64666(17) 0.0977(18) Uani 1 1 d D U . . .
C335 C 0.3669(2) 0.6416(3) 0.6285(2) 0.114(2) Uani 1 1 d D U . . .
H335 H 0.365860 0.673748 0.633948 0.137 Uiso 1 1 calc R U . . .
C336 C 0.3344(2) 0.6234(3) 0.6032(2) 0.112(2) Uani 1 1 d D U . . .
H336 H 0.310955 0.643040 0.591223 0.134 Uiso 1 1 calc R U . . .
C337 C 0.3345(2) 0.5762(3) 0.59451(18) 0.107(2) Uani 1 1 d D U . . .
C338 C 0.3689(2) 0.5480(3) 0.61323(16) 0.103(2) Uani 1 1 d D U . . .
H338 H 0.369209 0.515411 0.608534 0.124 Uiso 1 1 calc R U . . .
C339 C 0.4025(2) 0.5678(3) 0.63873(17) 0.1003(19) Uani 1 1 d D U . . .
H339 H 0.426201 0.548681 0.650880 0.120 Uiso 1 1 calc R U . . .
C340 C 0.4773(6) 0.9355(6) 0.4953(3) 0.252(8) Uani 1 1 d D U . . .
H34A H 0.494567 0.908928 0.507167 0.378 Uiso 1 1 calc R U . . .
H34B H 0.457889 0.945900 0.506214 0.378 Uiso 1 1 calc R U . . .
H34C H 0.496357 0.961516 0.494706 0.378 Uiso 1 1 calc R U . . .
C341 C 0.4516(5) 0.9207(5) 0.4615(3) 0.188(5) Uani 1 1 d D U . . .
C342 C 0.4565(6) 0.9425(6) 0.4345(3) 0.226(6) Uani 1 1 d D U . . .
H342 H 0.474809 0.969096 0.437879 0.271 Uiso 1 1 calc R U . . .
C343 C 0.4355(5) 0.9264(5) 0.4031(3) 0.208(5) Uani 1 1 d D U . . .
H343 H 0.440490 0.940236 0.385163 0.249 Uiso 1 1 calc R U . . .
C344 C 0.4064(4) 0.8889(4) 0.3989(3) 0.162(4) Uani 1 1 d D U . . .
H344 H 0.388691 0.878223 0.377937 0.195 Uiso 1 1 calc R U . . .
C345 C 0.4052(3) 0.8682(3) 0.4272(2) 0.124(3) Uani 1 1 d D U . . .
C346 C 0.3791(3) 0.8269(3) 0.4247(2) 0.119(2) Uani 1 1 d D U . . .
H346 H 0.363872 0.813834 0.403939 0.142 Uiso 1 1 calc R U . . .
C347 C 0.3501(2) 0.7671(3) 0.4475(2) 0.116(2) Uani 1 1 d D U . . .
C348 C 0.3141(2) 0.7572(3) 0.4206(2) 0.131(3) Uani 1 1 d D U . . .
H348 H 0.306557 0.777938 0.402557 0.158 Uiso 1 1 calc R U . . .
C349 C 0.2880(2) 0.7176(3) 0.4190(2) 0.124(3) Uani 1 1 d D U . . .
H349 H 0.263810 0.710906 0.400026 0.149 Uiso 1 1 calc R U . . .
C350 C 0.2992(2) 0.6886(3) 0.4463(2) 0.118(3) Uani 1 1 d D U . . .
C351 C 0.3352(2) 0.6984(3) 0.4735(2) 0.109(2) Uani 1 1 d D U . . .
H351 H 0.342729 0.678213 0.491891 0.131 Uiso 1 1 calc R U . . .
C352 C 0.3602(2) 0.7374(3) 0.4740(2) 0.107(2) Uani 1 1 d D U . . .
H352 H 0.384770 0.743801 0.492779 0.129 Uiso 1 1 calc R U . . .
C353 C 0.4339(3) 0.6278(4) 0.2152(2) 0.142(3) Uani 1 1 d D U . . .
H35A H 0.448144 0.634302 0.199637 0.213 Uiso 1 1 calc R U . . .
H35B H 0.454521 0.632017 0.237372 0.213 Uiso 1 1 calc R U . . .
H35C H 0.409731 0.649450 0.211344 0.213 Uiso 1 1 calc R U . . .
C354 C 0.4180(3) 0.5789(4) 0.2110(2) 0.141(3) Uani 1 1 d D U . . .
C355 C 0.4241(5) 0.5480(5) 0.1890(3) 0.194(5) Uani 1 1 d D U . . .
H355 H 0.440278 0.558226 0.176356 0.233 Uiso 1 1 calc R U . . .
C356 C 0.4080(5) 0.5038(5) 0.1846(4) 0.203(5) Uani 1 1 d D U . . .
H356 H 0.410261 0.484070 0.167870 0.243 Uiso 1 1 calc R U . . .
C357 C 0.3875(4) 0.4882(4) 0.2062(3) 0.157(4) Uani 1 1 d D U . . .
H357 H 0.377266 0.456819 0.205180 0.189 Uiso 1 1 calc R U . . .
C358 C 0.3830(3) 0.5192(4) 0.2281(2) 0.131(3) Uani 1 1 d D U . . .
C359 C 0.3604(3) 0.5052(4) 0.2500(2) 0.128(3) Uani 1 1 d D U . . .
H359 H 0.349917 0.474106 0.249919 0.153 Uiso 1 1 calc R U . . .
C360 C 0.3317(2) 0.5262(3) 0.28954(17) 0.114(2) Uani 1 1 d D U . . .
C361 C 0.3392(2) 0.5538(3) 0.31642(18) 0.114(2) Uani 1 1 d D U . . .
H361 H 0.360309 0.577891 0.321017 0.137 Uiso 1 1 calc R U . . .
C362 C 0.3168(2) 0.5473(3) 0.33690(18) 0.116(3) Uani 1 1 d D U . . .
H362 H 0.321893 0.566882 0.355383 0.140 Uiso 1 1 calc R U . . .
C363 C 0.2861(2) 0.5108(3) 0.32972(19) 0.114(2) Uani 1 1 d D U . . .
C364 C 0.2792(2) 0.4827(4) 0.30317(19) 0.122(3) Uani 1 1 d D U . . .
H364 H 0.258650 0.457997 0.298735 0.147 Uiso 1 1 calc R U . . .
C365 C 0.3019(3) 0.4901(3) 0.28263(19) 0.124(3) Uani 1 1 d D U . . .
H365 H 0.297001 0.470653 0.264104 0.149 Uiso 1 1 calc R U . . .
C366 C 0.2981(2) 0.3847(3) 0.42832(18) 0.0944(18) Uani 1 1 d . U . . .
C367 C 0.31812(19) 0.3944(3) 0.46234(17) 0.0890(16) Uani 1 1 d . U . . .
C368 C 0.31437(18) 0.3694(3) 0.48985(17) 0.0942(18) Uani 1 1 d . U . . .
H368 H 0.308059 0.336739 0.487737 0.113 Uiso 1 1 calc R U . . .
C369 C 0.31958(18) 0.3912(3) 0.51892(17) 0.0919(17) Uani 1 1 d . U . . .
C370 C 0.32871(17) 0.4399(3) 0.52361(15) 0.0862(16) Uani 1 1 d . U . . .
C371 C 0.31867(18) 0.4716(3) 0.54576(15) 0.0952(19) Uani 1 1 d . U . . .
H371 H 0.315282 0.459137 0.564705 0.114 Uiso 1 1 calc R U . . .
C372 C 0.3139(2) 0.5196(3) 0.53993(17) 0.100(2) Uani 1 1 d . U . . .
C373 C 0.31915(19) 0.5411(3) 0.51177(17) 0.0955(18) Uani 1 1 d . U . . .
C374 C 0.30123(19) 0.5853(3) 0.49637(19) 0.0954(18) Uani 1 1 d . U . . .
H374 H 0.293879 0.609234 0.508524 0.114 Uiso 1 1 calc R U . . .
C375 C 0.2948(2) 0.5926(3) 0.4637(2) 0.103(2) Uani 1 1 d . U . . .
C376 C 0.30491(19) 0.5572(3) 0.44366(19) 0.0957(18) Uani 1 1 d . U . . .
C377 C 0.28611(19) 0.5509(3) 0.40866(19) 0.101(2) Uani 1 1 d . U . . .
H377 H 0.274032 0.577343 0.395329 0.122 Uiso 1 1 calc R U . . .
C378 C 0.2853(2) 0.5085(4) 0.39448(18) 0.103(2) Uani 1 1 d . U . . .
C379 C 0.30267(19) 0.4660(3) 0.41285(16) 0.0938(17) Uani 1 1 d . U . . .
C380 C 0.29082(19) 0.4183(3) 0.40521(18) 0.0988(19) Uani 1 1 d . U . . .
H380 H 0.277261 0.409632 0.383049 0.119 Uiso 1 1 calc R U . . .
C381 C 0.32668(17) 0.4752(3) 0.44597(16) 0.0851(16) Uani 1 1 d . U . . .
C382 C 0.33372(17) 0.4395(3) 0.46935(15) 0.0819(15) Uani 1 1 d . U . . .
C383 C 0.33929(17) 0.4613(3) 0.49958(15) 0.0835(15) Uani 1 1 d . U . . .
C384 C 0.33502(17) 0.5110(3) 0.49447(16) 0.0863(16) Uani 1 1 d . U . . .
C385 C 0.32736(17) 0.5187(3) 0.46016(16) 0.0848(16) Uani 1 1 d . U . . .
B1 B 0.3810(4) 0.7872(4) 0.6489(3) 0.124(3) Uani 1 1 d . U . . .
F1 F 0.38095(19) 0.7633(3) 0.67647(14) 0.157(2) Uani 1 1 d . U . . .
F2 F 0.4219(2) 0.7911(2) 0.64952(17) 0.169(2) Uani 1 1 d . U . . .
F3 F 0.3591(3) 0.7595(2) 0.62145(16) 0.208(3) Uani 1 1 d . U . . .
F4 F 0.3621(2) 0.8299(2) 0.64592(15) 0.158(2) Uani 1 1 d . U . . .
B2 B 0.2138(3) 0.4682(3) 0.7909(2) 0.124(3) Uiso 1 1 d D U . . .
F5 F 0.2387(3) 0.4276(3) 0.7970(3) 0.177(4) Uiso 0.708(10) 1 d D U P A 1
F6 F 0.2340(3) 0.5023(3) 0.7797(2) 0.157(3) Uiso 0.708(10) 1 d D U P A 1
F7 F 0.2127(4) 0.4857(5) 0.8197(3) 0.240(6) Uiso 0.708(10) 1 d D U P A 1
F8 F 0.1726(2) 0.4590(3) 0.7730(2) 0.152(3) Uiso 0.708(10) 1 d D U P A 1
F5' F 0.1873(7) 0.4504(8) 0.8057(6) 0.196(8) Uiso 0.292(10) 1 d D U P A 2
F8' F 0.1895(6) 0.4628(7) 0.7582(3) 0.161(7) Uiso 0.292(10) 1 d D U P A 2
F6' F 0.2204(8) 0.5149(5) 0.7984(6) 0.204(9) Uiso 0.292(10) 1 d D U P A 2
F7' F 0.2516(5) 0.4443(9) 0.7986(6) 0.195(9) Uiso 0.292(10) 1 d D U P A 2
B3 B 0.4931(10) 0.5453(11) 0.8428(7) 0.143(5) Uani 0.5 1 d . U P . .
F9 F 0.5076(4) 0.5485(7) 0.8728(3) 0.217(7) Uani 0.5 1 d . U P . .
F10 F 0.4481(4) 0.5384(4) 0.8354(2) 0.143(3) Uani 0.5 1 d . U P . .
F11 F 0.5101(5) 0.5041(5) 0.8366(4) 0.175(5) Uani 0.5 1 d . U P . .
F12 F 0.4976(4) 0.5791(5) 0.8223(3) 0.162(4) Uani 0.5 1 d . U P . .
B4 B 0.1098(8) 0.7536(9) 0.8281(6) 0.104(3) Uani 0.5 1 d . U P B 1
F13 F 0.1140(2) 0.7057(2) 0.82585(18) 0.0869(18) Uani 0.5 1 d . U P B 1
F14 F 0.0984(3) 0.7726(3) 0.7970(2) 0.116(2) Uani 0.5 1 d . U P B 1
F15 F 0.1442(5) 0.7739(5) 0.8427(3) 0.166(4) Uani 0.5 1 d . U P B 1
F16 F 0.0708(4) 0.7561(3) 0.8313(2) 0.0918(19) Uani 0.5 1 d . U P B 1
B5 B 0.0308(3) 0.4994(3) 0.8640(2) 0.106(3) Uiso 1 1 d D U . . .
F17 F 0.0256(7) 0.5034(6) 0.8920(4) 0.185(6) Uiso 0.521(18) 1 d . U P C 1
F18 F 0.0219(4) 0.4529(4) 0.8482(3) 0.116(4) Uiso 0.521(18) 1 d . U P C 1
F19 F 0.0762(4) 0.5005(4) 0.8725(4) 0.146(4) Uiso 0.521(18) 1 d . U P C 1
F20 F 0.0150(4) 0.5285(4) 0.8377(3) 0.116(4) Uiso 0.521(18) 1 d D U P C 1
F17' F 0.0312(4) 0.5409(3) 0.8508(3) 0.121(4) Uiso 0.479(18) 1 d D U P C 2
F18' F 0.0300(7) 0.4611(6) 0.8459(4) 0.195(8) Uiso 0.479(18) 1 d D U P C 2
F19' F 0.0058(4) 0.4979(4) 0.8826(3) 0.109(4) Uiso 0.479(18) 1 d D U P C 2
F20' F 0.0759(4) 0.4965(4) 0.8902(4) 0.151(5) Uiso 0.479(18) 1 d D U P C 2
B6 B 0.1014(3) 0.3123(3) 0.30182(19) 0.0836(18) Uani 1 1 d . U . . .
F21 F 0.11760(13) 0.27059(14) 0.31746(9) 0.0972(10) Uani 1 1 d . U . . .
F22 F 0.11171(15) 0.31831(16) 0.27488(10) 0.1122(13) Uani 1 1 d . U . . .
F23 F 0.1136(2) 0.35003(16) 0.32248(11) 0.1354(18) Uani 1 1 d . U . . .
F24 F 0.05691(14) 0.31097(14) 0.29224(13) 0.1170(14) Uani 1 1 d . U . . .
B7 B -0.1676(2) 0.1368(3) 0.37360(17) 0.120(2) Uani 1 1 d D U . . .
F25 F -0.1332(3) 0.1657(5) 0.3798(4) 0.123(4) Uani 0.573(9) 1 d D U P D 1
F26 F -0.1812(5) 0.1336(4) 0.3996(3) 0.134(4) Uani 0.573(9) 1 d D U P D 1
F27 F -0.1517(4) 0.0903(3) 0.3734(3) 0.195(4) Uani 0.573(9) 1 d D U P D 1
F28 F -0.1993(3) 0.1448(4) 0.3462(2) 0.147(4) Uani 0.573(9) 1 d D U P D 1
F25' F -0.1934(4) 0.1788(4) 0.3666(4) 0.153(4) Uani 0.427(9) 1 d D U P D 2
F26' F -0.1814(6) 0.1173(6) 0.3437(3) 0.175(6) Uani 0.427(9) 1 d D U P D 2
F27' F -0.1261(4) 0.1510(7) 0.3819(5) 0.118(4) Uani 0.427(9) 1 d D U P D 2
F28' F -0.1750(8) 0.1140(6) 0.3976(4) 0.151(5) Uani 0.427(9) 1 d D U P D 2
B8 B -0.1618(5) -0.1083(4) 0.4143(4) 0.131(3) Uani 1 1 d . U . . .
F29 F -0.1771(2) -0.08508(19) 0.43569(17) 0.160(2) Uani 1 1 d . U . . .
F30 F -0.1533(3) -0.0772(3) 0.3943(3) 0.262(5) Uani 1 1 d . U . . .
F31 F -0.1235(2) -0.1312(2) 0.43174(14) 0.1475(19) Uani 1 1 d . U . . .
F32 F -0.1910(2) -0.1402(2) 0.3978(2) 0.187(3) Uani 1 1 d . U . . .
B9 B 0.3907(4) 0.0728(4) 0.4656(3) 0.205(7) Uiso 1 1 d D U . . .
F33 F 0.4203(7) 0.1085(8) 0.4773(5) 0.246(9) Uiso 0.441(12) 1 d D U P E 1
F34 F 0.3854(8) 0.0501(8) 0.4918(5) 0.282(10) Uiso 0.441(12) 1 d D U P E 1
F35 F 0.4058(10) 0.0401(8) 0.4495(7) 0.331(10) Uiso 0.441(12) 1 d D U P E 1
F36 F 0.3529(6) 0.0941(10) 0.4482(7) 0.313(10) Uiso 0.441(12) 1 d D U P E 1
F33' F 0.3797(7) 0.1180(5) 0.4694(5) 0.240(7) Uiso 0.559(12) 1 d D U P E 2
F36' F 0.3652(7) 0.0411(7) 0.4732(6) 0.316(9) Uiso 0.559(12) 1 d D U P E 2
F35' F 0.4344(5) 0.0682(9) 0.4821(5) 0.315(9) Uiso 0.559(12) 1 d D U P E 2
F34' F 0.3824(8) 0.0673(9) 0.4324(4) 0.340(10) Uiso 0.559(12) 1 d D U P E 2
B10 B 0.7018(4) 0.1905(5) 0.6653(3) 0.143(4) Uiso 1 1 d D U . . .
F37 F 0.7313(3) 0.2038(4) 0.6545(3) 0.156(4) Uiso 0.613(12) 1 d D U P F 1
F38 F 0.7175(4) 0.1939(5) 0.7001(3) 0.155(4) Uiso 0.613(12) 1 d D U P F 1
F39 F 0.6662(3) 0.2218(4) 0.6532(2) 0.140(3) Uiso 0.613(12) 1 d D U P F 1
F40 F 0.6850(5) 0.1451(5) 0.6536(3) 0.202(5) Uiso 0.613(12) 1 d D U P F 1
F37' F 0.7196(7) 0.2397(7) 0.6658(6) 0.215(8) Uiso 0.387(12) 1 d D U P F 2
F39' F 0.7114(6) 0.1725(8) 0.6947(4) 0.162(6) Uiso 0.387(12) 1 d D U P F 2
F38' F 0.6577(6) 0.1997(9) 0.6580(6) 0.196(8) Uiso 0.387(12) 1 d D U P F 2
F40' F 0.7080(7) 0.1639(8) 0.6438(5) 0.193(7) Uiso 0.387(12) 1 d D U P F 2
B11 B 0.4185(5) 0.3497(6) 0.7213(4) 0.150(4) Uani 1 1 d . U . . .
F41 F 0.4054(3) 0.3850(3) 0.69895(16) 0.189(3) Uani 1 1 d . U . . .
F42 F 0.4036(2) 0.3058(3) 0.70857(16) 0.169(2) Uani 1 1 d . U . . .
F43 F 0.4043(2) 0.3578(3) 0.74761(14) 0.165(2) Uani 1 1 d . U . . .
F44 F 0.4631(2) 0.3493(3) 0.7336(2) 0.192(3) Uani 1 1 d . U . . .
O2S O 0.2880(2) 0.0552(3) 0.19532(19) 0.119(2) Uani 0.75 1 d . U P G 1
C54S C 0.2320(4) 0.0865(4) 0.2118(3) 0.115(3) Uani 0.75 1 d . U P G 1
H54A H 0.225961 0.095277 0.231240 0.172 Uiso 0.75 1 calc R U P G 1
H54B H 0.228777 0.114240 0.197860 0.172 Uiso 0.75 1 calc R U P G 1
H54C H 0.211845 0.062036 0.199843 0.172 Uiso 0.75 1 calc R U P G 1
C55S C 0.2765(4) 0.0686(6) 0.2215(4) 0.164(5) Uani 0.75 1 d . U P G 1
H55A H 0.296531 0.093276 0.234027 0.197 Uiso 0.75 1 calc R U P G 1
H55B H 0.279616 0.041122 0.236008 0.197 Uiso 0.75 1 calc R U P G 1
C56S C 0.3284(4) 0.0415(7) 0.2012(4) 0.158(5) Uani 0.75 1 d . U P G 1
H56A H 0.334100 0.014321 0.216208 0.190 Uiso 0.75 1 calc R U P G 1
H56B H 0.347460 0.067320 0.213153 0.190 Uiso 0.75 1 calc R U P G 1
C57S C 0.3419(5) 0.0287(6) 0.1759(4) 0.144(5) Uani 0.75 1 d . U P G 1
H57A H 0.372274 0.019653 0.184702 0.215 Uiso 0.75 1 calc R U P G 1
H57B H 0.324668 0.001958 0.164073 0.215 Uiso 0.75 1 calc R U P G 1
H57C H 0.338119 0.055317 0.160997 0.215 Uiso 0.75 1 calc R U P G 1
O3S O 0.2604(4) 0.8113(5) 0.5222(3) 0.136(4) Uiso 0.5 1 d D U P H 1
C58S C 0.2024(9) 0.8704(9) 0.5002(7) 0.190(10) Uiso 0.5 1 d D U P H 1
H58A H 0.180867 0.881996 0.479939 0.286 Uiso 0.5 1 calc R U P H 1
H58B H 0.187966 0.859054 0.514650 0.286 Uiso 0.5 1 calc R U P H 1
H58C H 0.222155 0.895949 0.510837 0.286 Uiso 0.5 1 calc R U P H 1
C59S C 0.2275(10) 0.8303(13) 0.4926(7) 0.249(14) Uiso 0.5 1 d D U P H 1
H59A H 0.207313 0.804820 0.481454 0.299 Uiso 0.5 1 calc R U P H 1
H59B H 0.241515 0.841728 0.477639 0.299 Uiso 0.5 1 calc R U P H 1
C60S C 0.2895(10) 0.7784(10) 0.5160(7) 0.180(11) Uiso 0.5 1 d D U P H 1
H60A H 0.272978 0.755769 0.499074 0.216 Uiso 0.5 1 calc R U P H 1
H60B H 0.309509 0.795525 0.507895 0.216 Uiso 0.5 1 calc R U P H 1
C61S C 0.3134(6) 0.7535(6) 0.5449(5) 0.104(5) Uiso 0.5 1 d D U P H 1
H61A H 0.332994 0.731332 0.540304 0.156 Uiso 0.5 1 calc R U P H 1
H61B H 0.330082 0.775925 0.561608 0.156 Uiso 0.5 1 calc R U P H 1
H61C H 0.293606 0.736230 0.552801 0.156 Uiso 0.5 1 calc R U P H 1
O4S O 0.2747(3) 0.1985(4) 0.4838(2) 0.103(2) Uiso 0.5 1 d . U P I 1
C62S C 0.2031(5) 0.1959(5) 0.4476(3) 0.095(4) Uiso 0.5 1 d . U P I 1
H62A H 0.177075 0.214707 0.437196 0.143 Uiso 0.5 1 calc R U P I 1
H62B H 0.212476 0.182177 0.430816 0.143 Uiso 0.5 1 calc R U P I 1
H62C H 0.196863 0.170688 0.460395 0.143 Uiso 0.5 1 calc R U P I 1
C63S C 0.2378(4) 0.2266(5) 0.4693(3) 0.089(3) Uiso 0.5 1 d . U P I 1
H63A H 0.244182 0.252308 0.456532 0.107 Uiso 0.5 1 calc R U P I 1
H63B H 0.228512 0.240778 0.486219 0.107 Uiso 0.5 1 calc R U P I 1
C64S C 0.3105(7) 0.2228(7) 0.5065(5) 0.120(4) Uiso 0.5 1 d . U P I 1
H64A H 0.302310 0.236656 0.524027 0.143 Uiso 0.5 1 calc R U P I 1
H64B H 0.319970 0.248444 0.495393 0.143 Uiso 0.5 1 calc R U P I 1
C65S C 0.3464(7) 0.1874(8) 0.5204(6) 0.145(7) Uiso 0.5 1 d . U P I 1
H65A H 0.371434 0.203132 0.536123 0.218 Uiso 0.5 1 calc R U P I 1
H65B H 0.336683 0.162228 0.531384 0.218 Uiso 0.5 1 calc R U P I 1
H65C H 0.354273 0.173969 0.502864 0.218 Uiso 0.5 1 calc R U P I 1
O1S O 0.2652(8) 0.2105(9) 0.5233(7) 0.145(5) Uiso 0.25 1 d D U P J 2
C50S C 0.3352(12) 0.2105(17) 0.5184(12) 0.138(10) Uiso 0.25 1 d D U P J 2
H50A H 0.355645 0.230060 0.512567 0.207 Uiso 0.25 1 calc R U P J 2
H50B H 0.348571 0.200009 0.540962 0.207 Uiso 0.25 1 calc R U P J 2
H50C H 0.327267 0.183096 0.503986 0.207 Uiso 0.25 1 calc R U P J 2
C52S C 0.2264(11) 0.2385(15) 0.5140(11) 0.154(7) Uiso 0.25 1 d D U P J 2
H52A H 0.234919 0.271890 0.514015 0.185 Uiso 0.25 1 calc R U P J 2
H52B H 0.208773 0.230287 0.491332 0.185 Uiso 0.25 1 calc R U P J 2
C51S C 0.2967(10) 0.2381(13) 0.5148(10) 0.126(6) Uiso 0.25 1 d D U P J 2
H51A H 0.304879 0.266135 0.529108 0.151 Uiso 0.25 1 calc R U P J 2
H51B H 0.283559 0.249210 0.492105 0.151 Uiso 0.25 1 calc R U P J 2
C53S C 0.2002(13) 0.2357(18) 0.5319(13) 0.154(11) Uiso 0.25 1 d D U P J 2
H53D H 0.175538 0.256759 0.522500 0.231 Uiso 0.25 1 calc R U P J 2
H53E H 0.190064 0.203309 0.531539 0.231 Uiso 0.25 1 calc R U P J 2
H53F H 0.216363 0.245156 0.554356 0.231 Uiso 0.25 1 calc R U P J 2
O6S O 0.2589(9) 0.2164(10) 0.5678(7) 0.150(7) Uiso 0.25 1 d D U P K 3
C82S C 0.3018(12) 0.2169(19) 0.5877(10) 0.153(9) Uiso 0.25 1 d D U P K 3
H82A H 0.316027 0.244921 0.582815 0.183 Uiso 0.25 1 calc R U P K 3
H82B H 0.316275 0.188526 0.583449 0.183 Uiso 0.25 1 calc R U P K 3
C83S C 0.3064(15) 0.2177(19) 0.6229(9) 0.145(12) Uiso 0.25 1 d D U P K 3
H83A H 0.336938 0.217989 0.636533 0.218 Uiso 0.25 1 calc R U P K 3
H83B H 0.292448 0.245985 0.627169 0.218 Uiso 0.25 1 calc R U P K 3
H83C H 0.292696 0.189668 0.627803 0.218 Uiso 0.25 1 calc R U P K 3
C85S C 0.1849(13) 0.218(2) 0.5327(14) 0.146(10) Uiso 0.25 1 d D U P K 3
H85A H 0.164810 0.195665 0.517771 0.219 Uiso 0.25 1 calc R U P K 3
H85B H 0.173998 0.226763 0.549838 0.219 Uiso 0.25 1 calc R U P K 3
H85C H 0.187654 0.245892 0.520762 0.219 Uiso 0.25 1 calc R U P K 3
C84S C 0.2275(12) 0.1950(15) 0.5476(11) 0.151(6) Uiso 0.25 1 d D U P K 3
H84A H 0.223093 0.165989 0.558421 0.181 Uiso 0.25 1 calc R U P K 3
H84B H 0.236649 0.184979 0.529557 0.181 Uiso 0.25 1 calc R U P K 3
N1S N 0.8327(6) 0.1397(7) 0.6623(5) 0.170(6) Uiso 0.55 1 d D U P L 1
C1S C 0.8046(5) 0.1206(6) 0.6661(4) 0.121(4) Uiso 0.55 1 d D U P L 1
C2S C 0.7796(6) 0.0948(6) 0.6820(5) 0.141(6) Uiso 0.55 1 d D U P L 1
H2S1 H 0.758898 0.074161 0.666116 0.212 Uiso 0.55 1 calc R U P L 1
H2S2 H 0.764074 0.117089 0.690744 0.212 Uiso 0.55 1 calc R U P L 1
H2S3 H 0.798974 0.075706 0.699724 0.212 Uiso 0.55 1 calc R U P L 1
N1A N 0.8104(13) 0.1064(15) 0.6416(9) 0.142(9) Uiso 0.2 1 d D U P M 2
C1A C 0.7859(15) 0.1242(16) 0.6178(10) 0.140(8) Uiso 0.2 1 d D U P M 2
C2A C 0.7517(15) 0.1256(18) 0.5855(10) 0.141(13) Uiso 0.2 1 d D U P M 2
N2S N -0.0930(6) 0.0085(4) 0.3804(3) 0.184(6) Uani 0.75 1 d D U P . .
C3S C -0.1097(4) 0.0055(5) 0.3518(3) 0.126(4) Uani 0.75 1 d D U P . .
C4S C -0.1287(5) 0.0085(7) 0.3183(3) 0.170(6) Uani 0.75 1 d D U P . .
N3S N -0.0982(3) 0.0146(3) 0.4754(2) 0.127(2) Uani 1 1 d D U . . .
C5S C -0.1321(3) 0.0210(3) 0.4597(2) 0.113(2) Uani 1 1 d D U . . .
C6S C -0.1773(3) 0.0267(4) 0.4408(4) 0.205(7) Uani 1 1 d D U . . .
H6S1 H -0.183878 0.011860 0.419493 0.307 Uiso 1 1 calc R U . . .
H6S2 H -0.184262 0.060310 0.437908 0.307 Uiso 1 1 calc R U . . .
H6S3 H -0.194419 0.011819 0.452189 0.307 Uiso 1 1 calc R U . . .
N4S N 0.1635(10) 0.4832(11) 0.8637(7) 0.131(8) Uiso 0.3 1 d D U P N 1
C7S C 0.1849(11) 0.4861(14) 0.8913(8) 0.145(7) Uiso 0.3 1 d D U P N 1
C8S C 0.2241(12) 0.4712(16) 0.9187(8) 0.186(10) Uiso 0.3 1 d D U P N 1
H8S1 H 0.243396 0.454314 0.910859 0.278 Uiso 0.3 1 d R U P N 1
H8S2 H 0.215148 0.451096 0.932607 0.278 Uiso 0.3 1 d R U P N 1
H8S3 H 0.238478 0.498318 0.930708 0.278 Uiso 0.3 1 d R U P N 1
N5S N 0.2465(4) 0.2331(6) 0.1909(3) 0.181(6) Uani 0.75 1 d D U P . .
C9S C 0.2723(4) 0.2079(5) 0.1880(3) 0.136(4) Uani 0.75 1 d D U P . .
C10S C 0.3048(4) 0.1756(6) 0.1848(4) 0.168(6) Uani 0.75 1 d D U P . .
H10D H 0.290910 0.146355 0.174423 0.253 Uiso 0.75 1 calc R U P . .
H10E H 0.325970 0.168534 0.206324 0.253 Uiso 0.75 1 calc R U P . .
H10F H 0.319327 0.190239 0.171341 0.253 Uiso 0.75 1 calc R U P . .
N6S N 0.1733(6) 0.1473(6) 0.3528(3) 0.203(7) Uani 0.75 1 d D U P . .
C11S C 0.1852(5) 0.1867(6) 0.3586(3) 0.152(5) Uani 0.75 1 d D U P . .
C12S C 0.2045(5) 0.2323(5) 0.3655(4) 0.174(6) Uani 0.75 1 d D U P . .
H12D H 0.232993 0.231444 0.363728 0.262 Uiso 0.75 1 calc R U P . .
H12E H 0.207465 0.241640 0.387660 0.262 Uiso 0.75 1 calc R U P . .
H12F H 0.186359 0.255193 0.349997 0.262 Uiso 0.75 1 calc R U P . .
N7S N 0.2017(6) 0.7264(6) 0.6395(5) 0.149(6) Uani 0.5 1 d D U P O 1
C13S C 0.2375(7) 0.7248(11) 0.6408(6) 0.171(9) Uani 0.5 1 d D U P O 1
C14S C 0.2834(6) 0.7114(11) 0.6527(7) 0.175(10) Uani 0.5 1 d D U P O 1
N8S N 0.2799(8) 0.2967(9) 0.8396(6) 0.119(7) Uiso 0.3 1 d D U P P 1
C16S C 0.2843(12) 0.3757(10) 0.8717(9) 0.130(8) Uiso 0.3 1 d D U P P 1
H16A H 0.270407 0.367446 0.887184 0.194 Uiso 0.3 1 calc R U P P 1
H16B H 0.268512 0.401572 0.857808 0.194 Uiso 0.3 1 calc R U P P 1
H16C H 0.313993 0.385406 0.883535 0.194 Uiso 0.3 1 calc R U P P 1
C15S C 0.2840(18) 0.3347(12) 0.8515(12) 0.127(7) Uiso 0.3 1 d D U P P 1
N8A N 0.283(2) 0.3263(17) 0.8437(13) 0.125(9) Uiso 0.2 1 d D U P Q 2
C16A C 0.2702(16) 0.3966(15) 0.8771(11) 0.122(11) Uiso 0.2 1 d D U P Q 2
C15A C 0.2823(17) 0.3596(16) 0.8594(12) 0.114(7) Uiso 0.2 1 d D U P Q 2
N9S N 0.2917(4) 0.3527(6) 0.3138(4) 0.179(5) Uani 0.75 1 d D U P R 1
C17S C 0.2606(5) 0.3485(8) 0.3184(5) 0.150(6) Uani 0.75 1 d D U P R 1
C18S C 0.2180(5) 0.3446(7) 0.3186(4) 0.182(7) Uani 0.75 1 d D U P R 1
H18A H 0.208661 0.375273 0.323842 0.273 Uiso 0.75 1 calc R U P R 1
H18B H 0.217528 0.321446 0.334914 0.273 Uiso 0.75 1 calc R U P R 1
H18C H 0.198464 0.334495 0.297084 0.273 Uiso 0.75 1 calc R U P R 1
C18A C 0.2734(17) 0.2934(17) 0.3225(13) 0.180(11) Uiso 0.25 1 d D U P S 2
C17A C 0.2591(18) 0.3418(18) 0.3121(19) 0.150(15) Uiso 0.25 1 d D U P S 2
N9A N 0.2349(18) 0.3713(17) 0.2966(14) 0.218(16) Uiso 0.25 1 d D U P S 2
N10S N 0.1839(4) 0.4236(6) 0.2522(4) 0.122(5) Uani 0.5 1 d D U P . .
C19S C 0.1826(5) 0.4155(5) 0.2262(4) 0.107(4) Uani 0.5 1 d D U P . .
C20S C 0.1817(8) 0.4031(6) 0.1942(4) 0.152(7) Uani 0.5 1 d D U P . .
H20D H 0.207978 0.385826 0.196077 0.228 Uiso 0.5 1 calc R U P . .
H20E H 0.179926 0.431754 0.181412 0.228 Uiso 0.5 1 calc R U P . .
H20F H 0.156602 0.383206 0.183349 0.228 Uiso 0.5 1 calc R U P . .
N11S N 0.1836(2) 0.4239(3) 0.38236(19) 0.120(2) Uani 1 1 d D U . . .
C21S C 0.1668(3) 0.4366(3) 0.3559(2) 0.103(2) Uani 1 1 d D U . . .
C22S C 0.1463(3) 0.4559(3) 0.32339(19) 0.127(3) Uani 1 1 d D U . . .
H22D H 0.154045 0.489196 0.323389 0.190 Uiso 1 1 calc R U . . .
H22E H 0.115012 0.453022 0.316828 0.190 Uiso 1 1 calc R U . . .
H22F H 0.156024 0.438568 0.308071 0.190 Uiso 1 1 calc R U . . .
N12S N 0.2418(6) 0.6061(6) 0.2503(4) 0.129(5) Uiso 0.5 1 d D U P T 1
C23S C 0.2331(6) 0.5768(7) 0.2310(5) 0.122(5) Uiso 0.5 1 d D U P T 1
C24S C 0.2316(8) 0.5419(7) 0.2059(5) 0.159(7) Uiso 0.5 1 d D U P T 1
H24D H 0.221068 0.556982 0.184499 0.238 Uiso 0.5 1 calc R U P T 1
H24E H 0.212209 0.516186 0.206349 0.238 Uiso 0.5 1 calc R U P T 1
H24F H 0.260515 0.529368 0.210238 0.238 Uiso 0.5 1 calc R U P T 1
N12A N 0.1997(10) 0.5559(11) 0.2317(8) 0.140(8) Uiso 0.25 1 d D U P U 2
C23A C 0.2262(12) 0.5799(12) 0.2493(9) 0.125(7) Uiso 0.25 1 d D U P U 2
C24A C 0.2506(12) 0.6209(11) 0.2671(10) 0.124(9) Uiso 0.25 1 d D U P U 2
H24G H 0.245713 0.647747 0.252247 0.185 Uiso 0.25 1 calc R U P U 2
H24H H 0.281295 0.613269 0.275810 0.185 Uiso 0.25 1 calc R U P U 2
H24I H 0.240883 0.628856 0.284985 0.185 Uiso 0.25 1 calc R U P U 2
N13S N 0.2333(7) 0.6514(8) 0.3530(5) 0.172(7) Uiso 0.5 1 d D U P V 1
C25S C 0.2542(6) 0.6602(7) 0.3376(5) 0.124(5) Uiso 0.5 1 d D U P V 1
C26S C 0.2841(6) 0.6723(7) 0.3229(4) 0.127(6) Uiso 0.5 1 d D U P V 1
H26A H 0.287048 0.706560 0.322822 0.191 Uiso 0.5 1 calc R U P V 1
H26B H 0.273963 0.660473 0.300555 0.191 Uiso 0.5 1 calc R U P V 1
H26C H 0.312005 0.658098 0.335261 0.191 Uiso 0.5 1 calc R U P V 1
N14S N 0.3439(17) 0.2136(18) 0.6719(10) 0.203(18) Uiso 0.25 1 d D U P W 1
C27S C 0.328(3) 0.224(3) 0.6445(11) 0.30(3) Uiso 0.25 1 d D U P W 1
C28S C 0.3119(15) 0.2224(17) 0.6089(10) 0.128(12) Uiso 0.25 1 d D U P W 1
H28A H 0.331127 0.241098 0.602049 0.192 Uiso 0.25 1 d R U P W 1
H28B H 0.283042 0.233763 0.598606 0.192 Uiso 0.25 1 d R U P W 1
H28C H 0.313441 0.190175 0.602899 0.192 Uiso 0.25 1 d R U P W 1
N15S N 0.2823(5) 0.9283(5) 0.6003(4) 0.136(5) Uiso 0.5 1 d D U P X 2
C29S C 0.2737(7) 0.8881(6) 0.5993(5) 0.136(6) Uiso 0.5 1 d D U P X 2
C30S C 0.2678(6) 0.8374(5) 0.6005(5) 0.123(6) Uiso 0.5 1 d D U P X 2
H30D H 0.267718 0.823019 0.580242 0.185 Uiso 0.5 1 calc R U P X 2
H30E H 0.240276 0.830934 0.603112 0.185 Uiso 0.5 1 calc R U P X 2
H30F H 0.291267 0.824014 0.618903 0.185 Uiso 0.5 1 calc R U P X 2
N14A N 0.267(3) 0.167(3) 0.597(3) 0.21(3) Uiso 0.125 1 d D U P Y 2
C28A C 0.331(2) 0.217(2) 0.5960(18) 0.109(17) Uiso 0.125 1 d D U P Y 2
C27A C 0.293(2) 0.195(3) 0.599(2) 0.134(18) Uiso 0.125 1 d D U P Y 2
N15A N 0.2135(16) 0.8789(18) 0.5244(10) 0.104(14) Uiso 0.125 1 d D U P Z 4
C30A C 0.2605(16) 0.8515(19) 0.5830(10) 0.081(13) Uiso 0.125 1 d D U P Z 4
H30G H 0.264723 0.879645 0.595872 0.122 Uiso 0.125 1 d R U P Z 4
H30H H 0.287926 0.839316 0.584227 0.122 Uiso 0.125 1 d R U P Z 4
H30I H 0.245886 0.828474 0.591192 0.122 Uiso 0.125 1 d R U P Z 4
C29A C 0.233(2) 0.871(2) 0.5519(12) 0.13(2) Uiso 0.125 1 d D U P Z 4
N16S N 0.1648(7) 0.2187(8) 0.5209(6) 0.173(8) Uiso 0.5 1 d D U P A 1
C31S C 0.1933(6) 0.1932(7) 0.5310(5) 0.125(6) Uiso 0.5 1 d D U P A 1
C32S C 0.2288(6) 0.1586(7) 0.5405(5) 0.146(7) Uiso 0.5 1 d D U P A 1
H32D H 0.218182 0.128255 0.545054 0.219 Uiso 0.5 1 calc R U P A 1
H32E H 0.251991 0.169769 0.559959 0.219 Uiso 0.5 1 calc R U P A 1
H32F H 0.239647 0.154914 0.522685 0.219 Uiso 0.5 1 calc R U P A 1
N17S N 0.1258(5) 0.8420(5) 0.7778(4) 0.129(4) Uiso 0.5 1 d D U P B 1
C33S C 0.1467(9) 0.8755(8) 0.7824(8) 0.139(6) Uiso 0.5 1 d D U P B 1
C34S C 0.1657(7) 0.9217(6) 0.7910(5) 0.148(6) Uiso 0.5 1 d D U P B 1
H34D H 0.148783 0.940153 0.800933 0.222 Uiso 0.5 1 calc R U P B 1
H34E H 0.166090 0.937755 0.771449 0.222 Uiso 0.5 1 calc R U P B 1
H34F H 0.195248 0.918478 0.806564 0.222 Uiso 0.5 1 calc R U P B 1
N17A N 0.1381(14) 0.8761(15) 0.7760(12) 0.141(9) Uiso 0.25 1 d D U P C 2
C33A C 0.1702(12) 0.8722(15) 0.7989(10) 0.145(7) Uiso 0.25 1 d D U P C 2
C34A C 0.2093(11) 0.8518(15) 0.8216(10) 0.142(11) Uiso 0.25 1 d D U P C 2
H34G H 0.202332 0.823182 0.831074 0.214 Uiso 0.25 1 calc R U P C 2
H34H H 0.223237 0.874538 0.838910 0.214 Uiso 0.25 1 calc R U P C 2
H34I H 0.228837 0.844006 0.810162 0.214 Uiso 0.25 1 calc R U P C 2
N18S N 0.3126(8) 0.6343(9) 0.7397(6) 0.198(8) Uiso 0.5 1 d D U P D 3
C35S C 0.3094(9) 0.6474(10) 0.7133(7) 0.174(8) Uiso 0.5 1 d D U P D 3
C36S C 0.3230(11) 0.6757(14) 0.6908(8) 0.196(9) Uiso 0.5 1 d D U P D 3
N18A N 0.323(2) 0.655(2) 0.7019(16) 0.182(10) Uiso 0.2 1 d D U P E 2
C35A C 0.301(2) 0.682(3) 0.6829(18) 0.171(9) Uiso 0.2 1 d D U P E 2
C36A C 0.267(2) 0.709(3) 0.6600(18) 0.172(16) Uiso 0.2 1 d D U P E 2
N19S N 0.2858(4) 0.4369(5) 0.2128(3) 0.115(4) Uiso 0.5 1 d D U P F 1
C37S C 0.2788(8) 0.4742(8) 0.1988(6) 0.177(8) Uiso 0.5 1 d D U P F 1
C38S C 0.2519(8) 0.5029(7) 0.1734(5) 0.162(7) Uiso 0.5 1 d D U P F 1
H38A H 0.243645 0.485683 0.152814 0.243 Uiso 0.5 1 calc R U P F 1
H38B H 0.267430 0.531614 0.171904 0.243 Uiso 0.5 1 calc R U P F 1
H38C H 0.226051 0.511361 0.177897 0.243 Uiso 0.5 1 calc R U P F 1
N19A N 0.2194(13) 0.5171(14) 0.1390(10) 0.161(10) Uiso 0.25 1 d D U P G 2
C37A C 0.2447(19) 0.4973(19) 0.1311(15) 0.200(13) Uiso 0.25 1 d D U P G 2
C38A C 0.274(2) 0.461(2) 0.1271(17) 0.228(19) Uiso 0.25 1 d D U P G 2
N20S N 0.1250(5) 0.7720(7) 0.8559(4) 0.138(4) Uiso 0.5 1 d D U P H 3
C39S C 0.0972(7) 0.7540(10) 0.8316(6) 0.121(4) Uiso 0.5 1 d D U P H 3
C40S C 0.0511(5) 0.7458(8) 0.8231(5) 0.107(5) Uiso 0.5 1 d D U P H 3
N21S N 0.3594(10) 0.5602(12) 0.8114(8) 0.149(11) Uiso 0.25 1 d D U P I 1
C41S C 0.3265(10) 0.5751(12) 0.7932(7) 0.116(10) Uiso 0.25 1 d D U P I 1
C42S C 0.2993(11) 0.5955(12) 0.7627(7) 0.122(10) Uiso 0.25 1 d D U P I 1
H42A H 0.273263 0.608262 0.765056 0.182 Uiso 0.25 1 calc R U P I 1
H42B H 0.291436 0.571306 0.745754 0.182 Uiso 0.25 1 calc R U P I 1
H42C H 0.314906 0.620939 0.756620 0.182 Uiso 0.25 1 calc R U P I 1
N22S N 0.2771(6) 0.3584(6) 0.2171(4) 0.141(5) Uiso 0.5 1 d D U P J 5
C43S C 0.3045(11) 0.3837(12) 0.2135(8) 0.196(12) Uiso 0.5 1 d D U P J 5
C44S C 0.3290(7) 0.3929(9) 0.1920(6) 0.154(7) Uiso 0.5 1 d D U P J 5
O5S O 0.1975(9) 0.4951(10) 0.9323(6) 0.148(6) Uiso 0.25 1 d D U P K 2
C74S C 0.2256(12) 0.5113(14) 0.9634(7) 0.137(8) Uiso 0.25 1 d D U P K 2
H74A H 0.225543 0.546122 0.963191 0.164 Uiso 0.25 1 calc R U P K 2
H74B H 0.255166 0.500833 0.966581 0.164 Uiso 0.25 1 calc R U P K 2
C75S C 0.2151(15) 0.4954(16) 0.9917(8) 0.151(12) Uiso 0.25 1 d D U P K 2
H75A H 0.236115 0.508377 1.011652 0.227 Uiso 0.25 1 calc R U P K 2
H75B H 0.186231 0.506376 0.989328 0.227 Uiso 0.25 1 calc R U P K 2
H75C H 0.215941 0.460955 0.992727 0.227 Uiso 0.25 1 calc R U P K 2
C73S C 0.1654(13) 0.4995(14) 0.8722(7) 0.113(9) Uiso 0.25 1 d D U P K 2
H73A H 0.179303 0.514101 0.858405 0.170 Uiso 0.25 1 calc R U P K 2
H73B H 0.159894 0.466165 0.866417 0.170 Uiso 0.25 1 calc R U P K 2
H73C H 0.138146 0.515473 0.869047 0.170 Uiso 0.25 1 calc R U P K 2
C72S C 0.1904(14) 0.5029(16) 0.9025(7) 0.144(7) Uiso 0.25 1 d D U P K 2
H72A H 0.216970 0.489204 0.900947 0.172 Uiso 0.25 1 calc R U P K 2
H72B H 0.195766 0.537278 0.903511 0.172 Uiso 0.25 1 calc R U P K 2
C48S C 0.5727(10) 0.0094(11) 0.4542(6) 0.102(8) Uiso 0.25 1 d D U P . .
C47S C 0.5868(14) 0.0096(16) 0.4267(8) 0.145(13) Uiso 0.25 1 d D U P . .
N24S N 0.5945(7) 0.0114(8) 0.4029(5) 0.091(6) Uiso 0.25 1 d D U P . .
C43A C 0.3061(12) 0.3675(18) 0.2067(8) 0.124(12) Uiso 0.25 1 d D U P L 2
N22A N 0.3339(11) 0.3834(15) 0.2296(8) 0.104(9) Uiso 0.25 1 d D U P L 2
C44A C 0.2716(11) 0.3584(13) 0.1759(7) 0.123(11) Uiso 0.25 1 d D U P L 2
H44D H 0.243951 0.358786 0.179024 0.185 Uiso 0.25 1 calc R U P L 2
H44E H 0.275978 0.327490 0.167671 0.185 Uiso 0.25 1 calc R U P L 2
H44F H 0.271720 0.382746 0.160154 0.185 Uiso 0.25 1 calc R U P L 2
N22B N 0.3407(8) 0.4004(9) 0.2458(6) 0.090(6) Uiso 0.25 1 d D U P M 4
C44B C 0.304(2) 0.362(3) 0.1899(12) 0.22(2) Uiso 0.25 1 d D U P M 4
C43B C 0.333(2) 0.377(2) 0.2226(12) 0.149(19) Uiso 0.25 1 d D U P M 4
N25A N 0.3265(8) 0.0464(8) 0.1297(5) 0.124(7) Uiso 0.3 1 d D U P N 2
C50A C 0.3569(12) 0.0015(12) 0.1848(6) 0.127(11) Uiso 0.3 1 d D U P N 2
H50D H 0.333941 -0.004480 0.193237 0.190 Uiso 0.3 1 calc R U P N 2
H50E H 0.380284 0.018837 0.200966 0.190 Uiso 0.3 1 calc R U P N 2
H50F H 0.367950 -0.028557 0.180039 0.190 Uiso 0.3 1 calc R U P N 2
C49A C 0.3401(10) 0.0291(10) 0.1552(6) 0.104(8) Uiso 0.3 1 d D U P N 2
C51A C 0.2509(19) 0.1303(17) 0.4499(12) 0.162(19) Uiso 0.2 1 d D U P O 2
N26A N 0.2327(15) 0.1665(15) 0.4478(11) 0.157(14) Uiso 0.2 1 d D U P O 2
C52A C 0.2730(16) 0.0878(15) 0.4674(12) 0.136(15) Uiso 0.2 1 d D U P O 2
N23S N 0.1412(11) 0.7645(14) 0.9212(9) 0.132(12) Uiso 0.25 1 d D U P P 1
C46S C 0.1948(17) 0.7129(19) 0.9054(14) 0.19(2) Uiso 0.25 1 d D U P P 1
C45S C 0.1695(14) 0.7431(17) 0.9189(11) 0.151(14) Uiso 0.25 1 d D U P P 1
N23A N 0.1491(9) 0.7822(10) 0.9156(7) 0.100(8) Uiso 0.25 1 d D U P Q 2
C45A C 0.1737(11) 0.7591(12) 0.9341(9) 0.114(10) Uiso 0.25 1 d D U P Q 2
C46A C 0.2067(16) 0.7241(19) 0.9503(14) 0.21(2) Uiso 0.25 1 d D U P Q 2
N27A N 0.3462(15) 0.458(2) 0.8457(14) 0.118(11) Uiso 0.125 1 d D U P R 1
C53A C 0.3735(15) 0.464(2) 0.8348(14) 0.107(10) Uiso 0.125 1 d D U P R 1
C54A C 0.4174(14) 0.4584(19) 0.8345(13) 0.086(11) Uiso 0.125 1 d D U P R 1
C54B C 0.3957(18) 0.459(2) 0.8473(15) 0.101(11) Uiso 0.125 1 d D U P S 2
H54G H 0.407644 0.486632 0.840805 0.152 Uiso 0.125 1 calc R U P S 2
H54H H 0.382702 0.438149 0.828415 0.152 Uiso 0.125 1 calc R U P S 2
H54I H 0.418646 0.441467 0.864046 0.152 Uiso 0.125 1 calc R U P S 2
N27B N 0.3424(14) 0.5012(16) 0.8679(12) 0.101(11) Uiso 0.125 1 d D U P S 2
C53B C 0.3627(19) 0.4727(19) 0.8604(17) 0.108(10) Uiso 0.125 1 d D U P S 2
N28B N 0.3291(15) 0.7217(16) 0.5492(11) 0.203(18) Uiso 0.25 1 d D U P T 3
C55B C 0.3107(12) 0.7497(14) 0.5302(10) 0.122(12) Uiso 0.25 1 d D U P T 3
C56B C 0.2773(12) 0.7743(13) 0.5039(9) 0.112(11) Uiso 0.25 1 d D U P T 3
H56F H 0.288438 0.804773 0.499978 0.169 Uiso 0.25 1 calc R U P T 3
H56G H 0.252178 0.779452 0.510102 0.169 Uiso 0.25 1 calc R U P T 3
H56H H 0.269026 0.755287 0.484086 0.169 Uiso 0.25 1 calc R U P T 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3309 1.2061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 N1 133.10(19) . . ?
N11 Cu1 N2 130.92(19) . . ?
N1 Cu1 N2 81.25(19) . . ?
N11 Cu1 N12 82.26(19) . . ?
N1 Cu1 N12 116.88(19) . . ?
N2 Cu1 N12 115.94(18) . . ?
N13 Cu2 N3 133.34(18) . . ?
N13 Cu2 N4 130.90(19) . . ?
N3 Cu2 N4 81.29(17) . . ?
N13 Cu2 N14 82.65(19) . . ?
N3 Cu2 N14 118.29(18) . . ?
N4 Cu2 N14 113.47(18) . . ?
N15 Cu3 N5 132.97(19) . . ?
N15 Cu3 N6 130.90(19) . . ?
N5 Cu3 N6 81.38(18) . . ?
N15 Cu3 N16 82.07(19) . . ?
N5 Cu3 N16 119.5(2) . . ?
N6 Cu3 N16 113.41(18) . . ?
N17 Cu4 N7 130.8(2) . . ?
N17 Cu4 N8 132.71(19) . . ?
N7 Cu4 N8 80.7(2) . . ?
N17 Cu4 N18 81.8(2) . . ?
N7 Cu4 N18 117.4(2) . . ?
N8 Cu4 N18 117.67(18) . . ?
N19 Cu5 N10 130.1(2) . . ?
N19 Cu5 N9 131.0(2) . . ?
N10 Cu5 N9 81.6(2) . . ?
N19 Cu5 N20 82.3(2) . . ?
N10 Cu5 N20 119.21(19) . . ?
N9 Cu5 N20 117.1(2) . . ?
N31 Cu6 N21 129.2(3) . . ?
N31 Cu6 N22 133.9(3) . . ?
N21 Cu6 N22 81.7(3) . . ?
N31 Cu6 N32 81.9(3) . . ?
N21 Cu6 N32 115.9(3) . . ?
N22 Cu6 N32 118.0(3) . . ?
N33 Cu7 N23 132.6(3) . . ?
N33 Cu7 N24 128.2(3) . . ?
N23 Cu7 N24 81.4(3) . . ?
N33 Cu7 N34 82.4(2) . . ?
N23 Cu7 N34 115.0(3) . . ?
N24 Cu7 N34 122.0(3) . . ?
N25 Cu8 N35 131.8(3) . . ?
N25 Cu8 N26 81.5(2) . . ?
N35 Cu8 N26 119.7(3) . . ?
N25 Cu8 N36 125.2(3) . . ?
N35 Cu8 N36 82.5(3) . . ?
N26 Cu8 N36 121.5(2) . . ?
N27 Cu9 N28 81.0(3) . . ?
N27 Cu9 N37 130.7(4) . . ?
N28 Cu9 N37 126.3(3) . . ?
N27 Cu9 N38 121.7(3) . . ?
N28 Cu9 N38 120.4(3) . . ?
N37 Cu9 N38 82.3(3) . . ?
N39 Cu10 N30 135.7(3) . . ?
N39 Cu10 N29 124.7(3) . . ?
N30 Cu10 N29 81.2(3) . . ?
N39 Cu10 N40 82.6(3) . . ?
N30 Cu10 N40 119.0(3) . . ?
N29 Cu10 N40 118.1(3) . . ?
C11 S1 C66 104.6(3) . . ?
C24 S2 C69 104.6(3) . . ?
C37 S3 C72 104.7(3) . . ?
C50 S4 C75 104.3(2) . . ?
C63 S5 C78 104.2(3) . . ?
C111 S6 C169 104.9(2) . . ?
C124 S7 C166 104.4(2) . . ?
C137 S8 C178 104.7(3) . . ?
C150 S9 C175 103.1(3) . . ?
C172 S10 C163 102.6(3) . . ?
C211 S11 C266 103.5(3) . . ?
C224 S12 C269 105.1(3) . . ?
C237 S13 C272 104.8(3) . . ?
C250 S14 C275 105.4(3) . . ?
C263 S15 C278 104.9(3) . . ?
C311 S16 C366 103.9(3) . . ?
C324 S17 C369 104.0(3) . . ?
C337 S18 C372 103.4(3) . . ?
C350 S19 C375 105.5(3) . . ?
C363 S20 C378 106.4(3) . . ?
C2 N1 C6 118.9(5) . . ?
C2 N1 Cu1 129.0(5) . . ?
C6 N1 Cu1 112.1(4) . . ?
C7 N2 C8 121.0(5) . . ?
C7 N2 Cu1 113.1(4) . . ?
C8 N2 Cu1 125.1(4) . . ?
C19 N3 C15 118.9(5) . . ?
C19 N3 Cu2 112.3(3) . . ?
C15 N3 Cu2 128.5(4) . . ?
C20 N4 C21 120.5(5) . . ?
C20 N4 Cu2 112.5(3) . . ?
C21 N4 Cu2 126.0(4) . . ?
C28 N5 C32 117.1(5) . . ?
C28 N5 Cu3 130.8(4) . . ?
C32 N5 Cu3 111.8(3) . . ?
C33 N6 C34 119.6(5) . . ?
C33 N6 Cu3 111.8(4) . . ?
C34 N6 Cu3 127.9(4) . . ?
C41 N7 C45 116.9(6) . . ?
C41 N7 Cu4 130.2(5) . . ?
C45 N7 Cu4 112.5(4) . . ?
C46 N8 C47 119.3(5) . . ?
C46 N8 Cu4 113.0(4) . . ?
C47 N8 Cu4 127.2(4) . . ?
C54 N9 C58 119.0(6) . . ?
C54 N9 Cu5 128.9(5) . . ?
C58 N9 Cu5 112.0(4) . . ?
C59 N10 C60 119.6(5) . . ?
C59 N10 Cu5 112.9(4) . . ?
C60 N10 Cu5 127.1(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.7(6) . . ?
N1 C2 C1 115.7(6) . . ?
C3 C2 C1 123.6(6) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 117.3(7) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
N1 C6 C5 122.9(6) . . ?
N1 C6 C7 115.4(5) . . ?
C5 C6 C7 121.6(6) . . ?
N2 C7 C6 117.6(6) . . ?
N2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C13 C8 C9 119.3(5) . . ?
C13 C8 N2 118.2(5) . . ?
C9 C8 N2 122.3(5) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 122.1(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 118.5(5) . . ?
C10 C11 S1 126.6(4) . . ?
C12 C11 S1 114.9(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C8 C13 C12 121.4(5) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 120.6(5) . . ?
N3 C15 C14 117.1(5) . . ?
C16 C15 C14 122.3(5) . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
N3 C19 C18 123.6(5) . . ?
N3 C19 C20 115.1(5) . . ?
C18 C19 C20 121.2(5) . . ?
N4 C20 C19 117.6(5) . . ?
N4 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C26 C21 C22 119.8(5) . . ?
C26 C21 N4 117.9(5) . . ?
C22 C21 N4 122.2(5) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 S2 124.9(4) . . ?
C25 C24 S2 115.8(4) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C26 C25 120.3(5) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 121.3(6) . . ?
N5 C28 C27 115.9(6) . . ?
C29 C28 C27 122.8(6) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 117.8(6) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 N5 122.8(5) . . ?
C31 C32 C33 123.2(5) . . ?
N5 C32 C33 114.0(5) . . ?
N6 C33 C32 119.4(5) . . ?
N6 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C39 C34 C35 119.8(5) . . ?
C39 C34 N6 118.3(5) . . ?
C35 C34 N6 121.6(5) . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 118.8(5) . . ?
C36 C37 S3 124.6(4) . . ?
C38 C37 S3 116.6(4) . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C34 120.1(5) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 121.6(7) . . ?
N7 C41 C40 114.3(7) . . ?
C42 C41 C40 124.0(7) . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 117.9(7) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 118.2(7) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C44 C45 N7 124.3(6) . . ?
C44 C45 C46 122.3(6) . . ?
N7 C45 C46 113.4(5) . . ?
N8 C46 C45 119.2(6) . . ?
N8 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C52 C47 C48 118.8(5) . . ?
C52 C47 N8 119.1(4) . . ?
C48 C47 N8 122.0(4) . . ?
C49 C48 C47 121.4(5) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 119.4(5) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 S4 115.8(4) . . ?
C49 C50 S4 124.5(4) . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C47 121.1(5) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N9 C54 C55 120.7(7) . . ?
N9 C54 C53 117.0(6) . . ?
C55 C54 C53 122.3(7) . . ?
C56 C55 C54 119.4(7) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 119.7(7) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 118.1(7) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C57 C58 N9 123.1(6) . . ?
C57 C58 C59 123.3(6) . . ?
N9 C58 C59 113.7(6) . . ?
N10 C59 C58 119.5(6) . . ?
N10 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C61 C60 C65 119.4(5) . . ?
C61 C60 N10 118.5(5) . . ?
C65 C60 N10 122.0(5) . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 120.5(5) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.1(5) . . ?
C64 C63 S5 125.1(4) . . ?
C62 C63 S5 115.7(4) . . ?
C63 C64 C65 120.1(5) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C60 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C60 C65 H65 119.8 . . ?
C80 C66 C67 121.2(6) . . ?
C80 C66 S1 120.3(5) . . ?
C67 C66 S1 117.4(5) . . ?
C68 C67 C66 122.5(6) . . ?
C68 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C67 C68 C82 115.4(6) . . ?
C67 C68 C69 130.4(6) . . ?
C82 C68 C69 112.7(6) . . ?
C68 C69 C70 122.9(6) . . ?
C68 C69 S2 118.8(5) . . ?
C70 C69 S2 117.1(5) . . ?
C71 C70 C69 121.8(6) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 129.2(6) . . ?
C70 C71 C83 115.0(6) . . ?
C72 C71 C83 114.1(5) . . ?
C71 C72 C73 122.4(6) . . ?
C71 C72 S3 120.1(5) . . ?
C73 C72 S3 116.5(4) . . ?
C74 C73 C72 120.0(5) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C84 C74 C73 117.5(5) . . ?
C84 C74 C75 113.7(5) . . ?
C73 C74 C75 127.3(6) . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 S4 118.2(4) . . ?
C74 C75 S4 119.7(5) . . ?
C77 C76 C75 121.5(5) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C85 C77 C76 115.9(5) . . ?
C85 C77 C78 115.3(5) . . ?
C76 C77 C78 127.0(5) . . ?
C77 C78 C79 121.8(5) . . ?
C77 C78 S5 120.3(5) . . ?
C79 C78 S5 116.6(4) . . ?
C80 C79 C78 120.8(5) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C66 114.6(6) . . ?
C81 C80 C79 115.5(6) . . ?
C66 C80 C79 128.3(6) . . ?
C80 C81 C82 124.6(6) . . ?
C80 C81 C85 122.4(5) . . ?
C82 C81 C85 107.2(5) . . ?
C83 C82 C81 108.7(5) . . ?
C83 C82 C68 124.4(6) . . ?
C81 C82 C68 120.5(6) . . ?
C82 C83 C84 108.3(5) . . ?
C82 C83 C71 121.9(6) . . ?
C84 C83 C71 123.2(5) . . ?
C74 C84 C85 124.3(5) . . ?
C74 C84 C83 121.4(5) . . ?
C85 C84 C83 108.4(5) . . ?
C77 C85 C84 122.6(5) . . ?
C77 C85 C81 122.9(5) . . ?
C84 C85 C81 107.4(5) . . ?
C106 N11 C102 118.5(5) . . ?
C106 N11 Cu1 112.3(4) . . ?
C102 N11 Cu1 129.1(4) . . ?
C107 N12 C108 120.6(5) . . ?
C107 N12 Cu1 110.9(4) . . ?
C108 N12 Cu1 128.2(4) . . ?
C115 N13 C119 119.3(5) . . ?
C115 N13 Cu2 128.9(4) . . ?
C119 N13 Cu2 111.7(4) . . ?
C120 N14 C121 119.4(5) . . ?
C120 N14 Cu2 110.2(4) . . ?
C121 N14 Cu2 130.3(4) . . ?
C132 N15 C128 117.1(5) . . ?
C132 N15 Cu3 113.2(4) . . ?
C128 N15 Cu3 129.7(4) . . ?
C133 N16 C134 121.4(5) . . ?
C133 N16 Cu3 109.8(4) . . ?
C134 N16 Cu3 128.7(4) . . ?
C141 N17 C145 117.8(5) . . ?
C141 N17 Cu4 129.1(4) . . ?
C145 N17 Cu4 113.1(4) . . ?
C146 N18 C147 121.8(5) . . ?
C146 N18 Cu4 110.9(4) . . ?
C147 N18 Cu4 127.3(4) . . ?
C154 N19 C158 118.7(5) . . ?
C154 N19 Cu5 129.2(4) . . ?
C158 N19 Cu5 112.1(4) . . ?
C159 N20 C160 121.5(5) . . ?
C159 N20 Cu5 111.2(4) . . ?
C160 N20 Cu5 127.2(4) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N11 C102 C103 120.7(6) . . ?
N11 C102 C101 117.4(5) . . ?
C103 C102 C101 121.9(5) . . ?
C102 C103 C104 120.3(6) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C105 119.5(6) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C104 C105 C106 116.7(6) . . ?
C104 C105 H105 121.6 . . ?
C106 C105 H105 121.6 . . ?
N11 C106 C105 124.2(5) . . ?
N11 C106 C107 116.2(5) . . ?
C105 C106 C107 119.6(5) . . ?
N12 C107 C106 118.2(5) . . ?
N12 C107 H107 120.9 . . ?
C106 C107 H107 120.9 . . ?
C113 C108 C109 118.9(5) . . ?
C113 C108 N12 124.8(5) . . ?
C109 C108 N12 116.3(5) . . ?
C110 C109 C108 120.0(5) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C111 120.8(5) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 H110 119.6 . . ?
C110 C111 C112 118.9(5) . . ?
C110 C111 S6 122.9(4) . . ?
C112 C111 S6 117.7(4) . . ?
C113 C112 C111 120.2(5) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C112 C113 C108 121.0(5) . . ?
C112 C113 H113 119.5 . . ?
C108 C113 H113 119.5 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
N13 C115 C116 120.5(6) . . ?
N13 C115 C114 117.8(6) . . ?
C116 C115 C114 121.7(6) . . ?
C117 C116 C115 120.1(6) . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 119.0(6) . . ?
C116 C117 H117 120.5 . . ?
C118 C117 H117 120.5 . . ?
C119 C118 C117 118.6(6) . . ?
C119 C118 H118 120.7 . . ?
C117 C118 H118 120.7 . . ?
N13 C119 C118 122.5(6) . . ?
N13 C119 C120 116.7(5) . . ?
C118 C119 C120 120.8(6) . . ?
N14 C120 C119 118.6(5) . . ?
N14 C120 H120 120.7 . . ?
C119 C120 H120 120.7 . . ?
C126 C121 C122 118.7(5) . . ?
C126 C121 N14 123.4(5) . . ?
C122 C121 N14 117.9(5) . . ?
C123 C122 C121 120.5(5) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C122 C123 C124 120.6(5) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C123 C124 C125 119.2(5) . . ?
C123 C124 S7 122.7(4) . . ?
C125 C124 S7 117.6(4) . . ?
C126 C125 C124 119.9(6) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C121 C126 C125 121.2(6) . . ?
C121 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C128 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
N15 C128 C129 122.0(6) . . ?
N15 C128 C127 116.4(5) . . ?
C129 C128 C127 121.6(5) . . ?
C130 C129 C128 120.1(6) . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C131 118.6(6) . . ?
C129 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C132 C131 C130 118.7(6) . . ?
C132 C131 H131 120.7 . . ?
C130 C131 H131 120.7 . . ?
N15 C132 C131 123.4(5) . . ?
N15 C132 C133 114.8(5) . . ?
C131 C132 C133 121.7(6) . . ?
N16 C133 C132 120.0(6) . . ?
N16 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C139 C134 C135 118.3(5) . . ?
C139 C134 N16 123.8(5) . . ?
C135 C134 N16 117.9(5) . . ?
C136 C135 C134 122.1(6) . . ?
C136 C135 H135 118.9 . . ?
C134 C135 H135 118.9 . . ?
C135 C136 C137 119.1(6) . . ?
C135 C136 H136 120.4 . . ?
C137 C136 H136 120.4 . . ?
C136 C137 C138 119.2(6) . . ?
C136 C137 S8 121.8(5) . . ?
C138 C137 S8 118.8(5) . . ?
C137 C138 C139 121.0(6) . . ?
C137 C138 H138 119.5 . . ?
C139 C138 H138 119.5 . . ?
C134 C139 C138 120.2(6) . . ?
C134 C139 H139 119.9 . . ?
C138 C139 H139 119.9 . . ?
C141 C140 H14D 109.5 . . ?
C141 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C141 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
N17 C141 C142 121.3(6) . . ?
N17 C141 C140 116.5(6) . . ?
C142 C141 C140 122.2(5) . . ?
C143 C142 C141 121.2(6) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C142 C143 C144 117.0(6) . . ?
C142 C143 H143 121.5 . . ?
C144 C143 H143 121.5 . . ?
C145 C144 C143 118.6(6) . . ?
C145 C144 H144 120.7 . . ?
C143 C144 H144 120.7 . . ?
C144 C145 N17 124.0(6) . . ?
C144 C145 C146 121.9(6) . . ?
N17 C145 C146 114.1(5) . . ?
N18 C146 C145 120.2(6) . . ?
N18 C146 H146 119.9 . . ?
C145 C146 H146 119.9 . . ?
C152 C147 C148 119.3(5) . . ?
C152 C147 N18 124.8(6) . . ?
C148 C147 N18 116.0(5) . . ?
C149 C148 C147 120.2(6) . . ?
C149 C148 H148 119.9 . . ?
C147 C148 H148 119.9 . . ?
C148 C149 C150 119.8(6) . . ?
C148 C149 H149 120.1 . . ?
C150 C149 H149 120.1 . . ?
C151 C150 C149 119.3(6) . . ?
C151 C150 S9 120.3(5) . . ?
C149 C150 S9 120.2(5) . . ?
C150 C151 C152 121.2(6) . . ?
C150 C151 H151 119.4 . . ?
C152 C151 H151 119.4 . . ?
C147 C152 C151 120.3(6) . . ?
C147 C152 H152 119.9 . . ?
C151 C152 H152 119.9 . . ?
C154 C153 H15A 109.5 . . ?
C154 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
C154 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
N19 C154 C155 120.9(5) . . ?
N19 C154 C153 117.0(5) . . ?
C155 C154 C153 122.1(5) . . ?
C156 C155 C154 120.3(6) . . ?
C156 C155 H155 119.8 . . ?
C154 C155 H155 119.8 . . ?
C155 C156 C157 118.5(6) . . ?
C155 C156 H156 120.8 . . ?
C157 C156 H156 120.8 . . ?
C158 C157 C156 119.1(6) . . ?
C158 C157 H157 120.5 . . ?
C156 C157 H157 120.5 . . ?
N19 C158 C157 122.4(6) . . ?
N19 C158 C159 115.6(6) . . ?
C157 C158 C159 122.0(6) . . ?
N20 C159 C158 118.7(6) . . ?
N20 C159 H159 120.7 . . ?
C158 C159 H159 120.7 . . ?
C165 C160 C161 120.0(5) . . ?
C165 C160 N20 116.2(5) . . ?
C161 C160 N20 123.7(6) . . ?
C162 C161 C160 119.1(6) . . ?
C162 C161 H161 120.4 . . ?
C160 C161 H161 120.4 . . ?
C161 C162 C163 120.9(5) . . ?
C161 C162 H162 119.5 . . ?
C163 C162 H162 119.5 . . ?
C164 C163 C162 118.8(6) . . ?
C164 C163 S10 122.0(5) . . ?
C162 C163 S10 119.0(4) . . ?
C163 C164 C165 121.1(6) . . ?
C163 C164 H164 119.5 . . ?
C165 C164 H164 119.5 . . ?
C164 C165 C160 119.9(5) . . ?
C164 C165 H165 120.0 . . ?
C160 C165 H165 120.0 . . ?
C167 C166 C180 121.9(5) . . ?
C167 C166 S7 116.4(4) . . ?
C180 C166 S7 120.1(4) . . ?
C166 C167 C168 122.1(5) . . ?
C166 C167 H167 119.0 . . ?
C168 C167 H167 119.0 . . ?
C182 C168 C167 114.3(5) . . ?
C182 C168 C169 115.1(5) . . ?
C167 C168 C169 128.8(5) . . ?
C170 C169 C168 121.5(5) . . ?
C170 C169 S6 118.3(4) . . ?
C168 C169 S6 118.7(4) . . ?
C169 C170 C171 122.2(5) . . ?
C169 C170 H170 118.9 . . ?
C171 C170 H170 118.9 . . ?
C183 C171 C170 114.8(5) . . ?
C183 C171 C172 114.8(5) . . ?
C170 C171 C172 128.2(5) . . ?
C173 C172 C171 121.9(6) . . ?
C173 C172 S10 118.0(5) . . ?
C171 C172 S10 118.9(5) . . ?
C172 C173 C174 121.0(6) . . ?
C172 C173 H173 119.5 . . ?
C174 C173 H173 119.5 . . ?
C184 C174 C173 116.6(6) . . ?
C184 C174 C175 113.5(6) . . ?
C173 C174 C175 128.2(6) . . ?
C176 C175 C174 122.1(6) . . ?
C176 C175 S9 117.6(5) . . ?
C174 C175 S9 119.0(5) . . ?
C175 C176 C177 122.2(6) . . ?
C175 C176 H176 118.9 . . ?
C177 C176 H176 118.9 . . ?
C185 C177 C176 114.4(6) . . ?
C185 C177 C178 114.6(5) . . ?
C176 C177 C178 129.0(5) . . ?
C179 C178 C177 122.6(5) . . ?
C179 C178 S8 118.3(5) . . ?
C177 C178 S8 117.8(5) . . ?
C178 C179 C180 121.4(5) . . ?
C178 C179 H179 119.3 . . ?
C180 C179 H179 119.3 . . ?
C181 C180 C166 115.0(5) . . ?
C181 C180 C179 115.2(5) . . ?
C166 C180 C179 128.4(5) . . ?
C180 C181 C182 123.0(5) . . ?
C180 C181 C185 122.0(5) . . ?
C182 C181 C185 107.8(5) . . ?
C168 C182 C183 122.1(5) . . ?
C168 C182 C181 122.3(5) . . ?
C183 C182 C181 108.8(5) . . ?
C171 C183 C182 122.8(5) . . ?
C171 C183 C184 123.3(5) . . ?
C182 C183 C184 107.5(5) . . ?
C174 C184 C185 123.0(5) . . ?
C174 C184 C183 121.4(5) . . ?
C185 C184 C183 108.7(5) . . ?
C177 C185 C184 123.3(5) . . ?
C177 C185 C181 122.8(5) . . ?
C184 C185 C181 107.3(5) . . ?
C206 N21 C202 119.0(8) . . ?
C206 N21 Cu6 111.9(5) . . ?
C202 N21 Cu6 128.9(7) . . ?
C207 N22 C208 119.6(7) . . ?
C207 N22 Cu6 111.0(5) . . ?
C208 N22 Cu6 128.2(5) . . ?
C215 N23 C219 119.2(8) . . ?
C215 N23 Cu7 128.5(7) . . ?
C219 N23 Cu7 112.3(6) . . ?
C220 N24 C221 120.3(7) . . ?
C220 N24 Cu7 112.9(5) . . ?
C221 N24 Cu7 126.4(6) . . ?
C228 N25 C232 115.7(7) . . ?
C228 N25 Cu8 130.8(6) . . ?
C232 N25 Cu8 113.4(4) . . ?
C233 N26 C234 120.7(6) . . ?
C233 N26 Cu8 113.4(5) . . ?
C234 N26 Cu8 125.5(5) . . ?
C241 N27 C245 117.8(9) . . ?
C241 N27 Cu9 128.6(8) . . ?
C245 N27 Cu9 113.4(6) . . ?
C246 N28 C247 118.0(8) . . ?
C246 N28 Cu9 113.7(6) . . ?
C247 N28 Cu9 127.4(6) . . ?
C254 N29 C258 118.0(8) . . ?
C254 N29 Cu10 129.3(8) . . ?
C258 N29 Cu10 112.6(5) . . ?
C259 N30 C260 120.8(8) . . ?
C259 N30 Cu10 113.2(5) . . ?
C260 N30 Cu10 125.4(6) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N21 C202 C203 119.3(9) . . ?
N21 C202 C201 117.7(9) . . ?
C203 C202 C201 123.0(9) . . ?
C202 C203 C204 121.8(9) . . ?
C202 C203 H203 119.1 . . ?
C204 C203 H203 119.1 . . ?
C203 C204 C205 119.5(10) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?
C204 C205 C206 116.0(9) . . ?
C204 C205 H205 122.0 . . ?
C206 C205 H205 122.0 . . ?
N21 C206 C205 124.2(8) . . ?
N21 C206 C207 114.6(8) . . ?
C205 C206 C207 121.1(8) . . ?
N22 C207 C206 120.0(8) . . ?
N22 C207 H207 120.0 . . ?
C206 C207 H207 120.0 . . ?
C213 C208 C209 119.3(6) . . ?
C213 C208 N22 121.2(6) . . ?
C209 C208 N22 119.4(6) . . ?
C210 C209 C208 120.8(7) . . ?
C210 C209 H209 119.6 . . ?
C208 C209 H209 119.6 . . ?
C209 C210 C211 121.0(6) . . ?
C209 C210 H210 119.5 . . ?
C211 C210 H210 119.5 . . ?
C210 C211 C212 117.8(6) . . ?
C210 C211 S11 116.8(5) . . ?
C212 C211 S11 125.3(6) . . ?
C213 C212 C211 120.4(7) . . ?
C213 C212 H212 119.8 . . ?
C211 C212 H212 119.8 . . ?
C208 C213 C212 120.6(6) . . ?
C208 C213 H213 119.7 . . ?
C212 C213 H213 119.7 . . ?
C215 C214 H21A 109.5 . . ?
C215 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C215 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
N23 C215 C216 120.4(9) . . ?
N23 C215 C214 117.6(9) . . ?
C216 C215 C214 121.8(9) . . ?
C217 C216 C215 121.1(10) . . ?
C217 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C216 C217 C218 118.3(11) . . ?
C216 C217 H217 120.8 . . ?
C218 C217 H217 120.8 . . ?
C219 C218 C217 117.9(10) . . ?
C219 C218 H218 121.0 . . ?
C217 C218 H218 121.0 . . ?
N23 C219 C218 123.0(8) . . ?
N23 C219 C220 115.3(8) . . ?
C218 C219 C220 121.5(9) . . ?
N24 C220 C219 117.9(8) . . ?
N24 C220 H220 121.1 . . ?
C219 C220 H220 121.1 . . ?
C226 C221 C222 119.3(7) . . ?
C226 C221 N24 118.7(6) . . ?
C222 C221 N24 121.8(6) . . ?
C221 C222 C223 120.9(7) . . ?
C221 C222 H222 119.5 . . ?
C223 C222 H222 119.5 . . ?
C224 C223 C222 120.6(7) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C223 C224 C225 118.3(7) . . ?
C223 C224 S12 126.9(5) . . ?
C225 C224 S12 114.9(5) . . ?
C226 C225 C224 120.3(7) . . ?
C226 C225 H225 119.8 . . ?
C224 C225 H225 119.8 . . ?
C225 C226 C221 120.5(7) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C228 C227 H22A 109.5 . . ?
C228 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C228 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
N25 C228 C229 122.8(8) . . ?
N25 C228 C227 114.5(7) . . ?
C229 C228 C227 122.7(7) . . ?
C230 C229 C228 120.4(8) . . ?
C230 C229 H229 119.8 . . ?
C228 C229 H229 119.8 . . ?
C229 C230 C231 117.7(9) . . ?
C229 C230 H230 121.1 . . ?
C231 C230 H230 121.1 . . ?
C232 C231 C230 120.3(9) . . ?
C232 C231 H231 119.9 . . ?
C230 C231 H231 119.9 . . ?
C231 C232 N25 122.8(7) . . ?
C231 C232 C233 123.6(8) . . ?
N25 C232 C233 113.5(7) . . ?
N26 C233 C232 118.1(7) . . ?
N26 C233 H233 121.0 . . ?
C232 C233 H233 121.0 . . ?
C239 C234 C235 120.0(6) . . ?
C239 C234 N26 120.6(6) . . ?
C235 C234 N26 119.4(6) . . ?
C236 C235 C234 120.9(6) . . ?
C236 C235 H235 119.5 . . ?
C234 C235 H235 119.5 . . ?
C237 C236 C235 120.2(7) . . ?
C237 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
C236 C237 C238 119.2(6) . . ?
C236 C237 S13 116.0(5) . . ?
C238 C237 S13 124.8(5) . . ?
C237 C238 C239 120.0(6) . . ?
C237 C238 H238 120.0 . . ?
C239 C238 H238 120.0 . . ?
C234 C239 C238 119.6(7) . . ?
C234 C239 H239 120.2 . . ?
C238 C239 H239 120.2 . . ?
C241 C240 H24A 109.5 . . ?
C241 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C241 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
N27 C241 C242 119.7(11) . . ?
N27 C241 C240 117.2(10) . . ?
C242 C241 C240 123.1(11) . . ?
C241 C242 C243 121.4(11) . . ?
C241 C242 H242 119.3 . . ?
C243 C242 H242 119.3 . . ?
C244 C243 C242 120.7(11) . . ?
C244 C243 H243 119.7 . . ?
C242 C243 H243 119.7 . . ?
C243 C244 C245 113.7(11) . . ?
C243 C244 H244 123.2 . . ?
C245 C244 H244 123.2 . . ?
N27 C245 C244 126.6(9) . . ?
N27 C245 C246 113.4(8) . . ?
C244 C245 C246 119.9(10) . . ?
N28 C246 C245 118.1(9) . . ?
N28 C246 H246 121.0 . . ?
C245 C246 H246 121.0 . . ?
C252 C247 C248 120.0(7) . . ?
C252 C247 N28 121.6(6) . . ?
C248 C247 N28 118.3(7) . . ?
C247 C248 C249 119.9(8) . . ?
C247 C248 H248 120.0 . . ?
C249 C248 H248 120.0 . . ?
C248 C249 C250 120.2(7) . . ?
C248 C249 H249 119.9 . . ?
C250 C249 H249 119.9 . . ?
C251 C250 C249 119.3(7) . . ?
C251 C250 S14 124.9(6) . . ?
C249 C250 S14 115.8(5) . . ?
C252 C251 C250 119.6(7) . . ?
C252 C251 H251 120.2 . . ?
C250 C251 H251 120.2 . . ?
C247 C252 C251 120.9(7) . . ?
C247 C252 H252 119.5 . . ?
C251 C252 H252 119.5 . . ?
C254 C253 H25A 109.5 . . ?
C254 C253 H25B 109.5 . . ?
H25A C253 H25B 109.5 . . ?
C254 C253 H25C 109.5 . . ?
H25A C253 H25C 109.5 . . ?
H25B C253 H25C 109.5 . . ?
N29 C254 C255 117.5(9) . . ?
N29 C254 C253 116.7(9) . . ?
C255 C254 C253 125.9(9) . . ?
C256 C255 C254 125.6(10) . . ?
C256 C255 H255 117.2 . . ?
C254 C255 H255 117.2 . . ?
C255 C256 C257 116.0(11) . . ?
C255 C256 H256 122.0 . . ?
C257 C256 H256 122.0 . . ?
C258 C257 C256 118.2(11) . . ?
C258 C257 H257 120.9 . . ?
C256 C257 H257 120.9 . . ?
N29 C258 C257 124.7(9) . . ?
N29 C258 C259 113.2(8) . . ?
C257 C258 C259 122.1(10) . . ?
N30 C259 C258 118.8(9) . . ?
N30 C259 H259 120.6 . . ?
C258 C259 H259 120.6 . . ?
C265 C260 C261 120.6(6) . . ?
C265 C260 N30 121.6(5) . . ?
C261 C260 N30 117.7(6) . . ?
C262 C261 C260 119.9(6) . . ?
C262 C261 H261 120.1 . . ?
C260 C261 H261 120.1 . . ?
C261 C262 C263 120.1(6) . . ?
C261 C262 H262 119.9 . . ?
C263 C262 H262 119.9 . . ?
C264 C263 C262 119.0(6) . . ?
C264 C263 S15 125.7(5) . . ?
C262 C263 S15 115.1(5) . . ?
C265 C264 C263 120.9(6) . . ?
C265 C264 H264 119.5 . . ?
C263 C264 H264 119.5 . . ?
C264 C265 C260 119.3(6) . . ?
C264 C265 H265 120.3 . . ?
C260 C265 H265 120.3 . . ?
C267 C266 C280 120.8(7) . . ?
C267 C266 S11 118.4(6) . . ?
C280 C266 S11 119.0(6) . . ?
C268 C267 C266 122.8(7) . . ?
C268 C267 H267 118.6 . . ?
C266 C267 H267 118.6 . . ?
C282 C268 C269 113.4(8) . . ?
C282 C268 C267 115.6(7) . . ?
C269 C268 C267 129.5(8) . . ?
C270 C269 C268 122.3(8) . . ?
C270 C269 S12 117.1(6) . . ?
C268 C269 S12 119.0(7) . . ?
C269 C270 C271 122.1(7) . . ?
C269 C270 H270 118.9 . . ?
C271 C270 H270 118.9 . . ?
C270 C271 C272 129.7(7) . . ?
C270 C271 C283 115.1(8) . . ?
C272 C271 C283 113.9(8) . . ?
C271 C272 C273 122.4(7) . . ?
C271 C272 S13 119.9(7) . . ?
C273 C272 S13 116.2(7) . . ?
C274 C273 C272 121.5(8) . . ?
C274 C273 H273 119.3 . . ?
C272 C273 H273 119.3 . . ?
C273 C274 C275 131.3(8) . . ?
C273 C274 C284 114.8(7) . . ?
C275 C274 C284 112.4(7) . . ?
C274 C275 C276 124.3(8) . . ?
C274 C275 S14 117.9(6) . . ?
C276 C275 S14 116.6(6) . . ?
C277 C276 C275 120.4(7) . . ?
C277 C276 H276 119.8 . . ?
C275 C276 H276 119.8 . . ?
C285 C277 C276 116.3(7) . . ?
C285 C277 C278 114.3(8) . . ?
C276 C277 C278 128.2(7) . . ?
C279 C278 C277 121.3(7) . . ?
C279 C278 S15 117.0(5) . . ?
C277 C278 S15 120.6(7) . . ?
C278 C279 C280 122.0(7) . . ?
C278 C279 H279 119.0 . . ?
C280 C279 H279 119.0 . . ?
C281 C280 C266 115.6(7) . . ?
C281 C280 C279 113.3(7) . . ?
C266 C280 C279 129.9(7) . . ?
C285 C281 C280 123.2(7) . . ?
C285 C281 C282 108.4(6) . . ?
C280 C281 C282 121.6(7) . . ?
C283 C282 C268 125.1(7) . . ?
C283 C282 C281 106.3(7) . . ?
C268 C282 C281 122.0(7) . . ?
C282 C283 C284 110.7(6) . . ?
C282 C283 C271 120.4(8) . . ?
C284 C283 C271 122.3(8) . . ?
C283 C284 C274 123.4(7) . . ?
C283 C284 C285 106.1(7) . . ?
C274 C284 C285 123.9(7) . . ?
C281 C285 C277 124.3(7) . . ?
C281 C285 C284 108.6(6) . . ?
C277 C285 C284 121.1(8) . . ?
C302 N31 C306 118.5(8) . . ?
C302 N31 Cu6 129.5(7) . . ?
C306 N31 Cu6 112.0(6) . . ?
C307 N32 C308 120.8(7) . . ?
C307 N32 Cu6 112.0(5) . . ?
C308 N32 Cu6 127.0(6) . . ?
C315 N33 C319 118.9(7) . . ?
C315 N33 Cu7 128.9(6) . . ?
C319 N33 Cu7 112.2(4) . . ?
C320 N34 C321 121.0(6) . . ?
C320 N34 Cu7 111.6(5) . . ?
C321 N34 Cu7 127.3(5) . . ?
C328 N35 C332 117.3(8) . . ?
C328 N35 Cu8 129.8(6) . . ?
C332 N35 Cu8 112.5(5) . . ?
C333 N36 C334 121.0(7) . . ?
C333 N36 Cu8 111.4(5) . . ?
C334 N36 Cu8 127.7(5) . . ?
C345 N37 C341 118.5(9) . . ?
C345 N37 Cu9 112.0(6) . . ?
C341 N37 Cu9 129.4(8) . . ?
C346 N38 C347 121.8(8) . . ?
C346 N38 Cu9 109.4(6) . . ?
C347 N38 Cu9 128.7(6) . . ?
C354 N39 C358 119.0(8) . . ?
C354 N39 Cu10 128.9(7) . . ?
C358 N39 Cu10 112.0(5) . . ?
C359 N40 C360 119.3(8) . . ?
C359 N40 Cu10 111.9(5) . . ?
C360 N40 Cu10 128.7(7) . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N31 C302 C303 118.6(10) . . ?
N31 C302 C301 117.2(9) . . ?
C303 C302 C301 123.5(9) . . ?
C304 C303 C302 123.5(12) . . ?
C304 C303 H303 118.3 . . ?
C302 C303 H303 118.3 . . ?
C303 C304 C305 115.0(12) . . ?
C303 C304 H304 122.5 . . ?
C305 C304 H304 122.5 . . ?
C304 C305 C306 118.7(10) . . ?
C304 C305 H305 120.6 . . ?
C306 C305 H305 120.6 . . ?
N31 C306 C305 122.6(8) . . ?
N31 C306 C307 117.0(8) . . ?
C305 C306 C307 120.3(9) . . ?
N32 C307 C306 117.0(8) . . ?
N32 C307 H307 121.5 . . ?
C306 C307 H307 121.5 . . ?
C313 C308 C309 117.0(7) . . ?
C313 C308 N32 126.4(8) . . ?
C309 C308 N32 116.5(6) . . ?
C310 C309 C308 121.9(7) . . ?
C310 C309 H309 119.0 . . ?
C308 C309 H309 119.0 . . ?
C309 C310 C311 119.3(8) . . ?
C309 C310 H310 120.4 . . ?
C311 C310 H310 120.4 . . ?
C312 C311 C310 117.9(7) . . ?
C312 C311 S16 120.7(5) . . ?
C310 C311 S16 121.3(7) . . ?
C313 C312 C311 121.9(7) . . ?
C313 C312 H312 119.0 . . ?
C311 C312 H312 119.0 . . ?
C312 C313 C308 121.9(8) . . ?
C312 C313 H313 119.1 . . ?
C308 C313 H313 119.1 . . ?
C315 C314 H31A 109.5 . . ?
C315 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C315 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
N33 C315 C316 120.5(8) . . ?
N33 C315 C314 115.8(8) . . ?
C316 C315 C314 123.7(7) . . ?
C317 C316 C315 120.5(8) . . ?
C317 C316 H316 119.7 . . ?
C315 C316 H316 119.7 . . ?
C316 C317 C318 119.4(8) . . ?
C316 C317 H317 120.3 . . ?
C318 C317 H317 120.3 . . ?
C319 C318 C317 117.0(8) . . ?
C319 C318 H318 121.5 . . ?
C317 C318 H318 121.5 . . ?
N33 C319 C318 123.7(6) . . ?
N33 C319 C320 115.0(7) . . ?
C318 C319 C320 121.3(7) . . ?
N34 C320 C319 118.6(7) . . ?
N34 C320 H320 120.7 . . ?
C319 C320 H320 120.7 . . ?
C326 C321 C322 118.8(6) . . ?
C326 C321 N34 116.2(6) . . ?
C322 C321 N34 125.0(6) . . ?
C323 C322 C321 120.6(7) . . ?
C323 C322 H322 119.7 . . ?
C321 C322 H322 119.7 . . ?
C322 C323 C324 120.1(7) . . ?
C322 C323 H323 119.9 . . ?
C324 C323 H323 119.9 . . ?
C323 C324 C325 120.4(6) . . ?
C323 C324 S17 117.9(5) . . ?
C325 C324 S17 121.3(5) . . ?
C326 C325 C324 118.9(6) . . ?
C326 C325 H325 120.5 . . ?
C324 C325 H325 120.5 . . ?
C325 C326 C321 121.1(7) . . ?
C325 C326 H326 119.4 . . ?
C321 C326 H326 119.4 . . ?
C328 C327 H32A 109.5 . . ?
C328 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C328 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
N35 C328 C329 120.6(9) . . ?
N35 C328 C327 115.3(9) . . ?
C329 C328 C327 124.1(9) . . ?
C328 C329 C330 122.4(10) . . ?
C328 C329 H329 118.8 . . ?
C330 C329 H329 118.8 . . ?
C329 C330 C331 117.1(9) . . ?
C329 C330 H330 121.4 . . ?
C331 C330 H330 121.4 . . ?
C332 C331 C330 117.0(9) . . ?
C332 C331 H331 121.5 . . ?
C330 C331 H331 121.5 . . ?
N35 C332 C331 125.5(8) . . ?
N35 C332 C333 114.2(7) . . ?
C331 C332 C333 120.3(8) . . ?
N36 C333 C332 119.2(7) . . ?
N36 C333 H333 120.4 . . ?
C332 C333 H333 120.4 . . ?
C339 C334 C335 118.2(7) . . ?
C339 C334 N36 117.1(7) . . ?
C335 C334 N36 124.8(7) . . ?
C336 C335 C334 121.8(8) . . ?
C336 C335 H335 119.1 . . ?
C334 C335 H335 119.1 . . ?
C335 C336 C337 120.9(8) . . ?
C335 C336 H336 119.6 . . ?
C337 C336 H336 119.6 . . ?
C338 C337 C336 118.1(8) . . ?
C338 C337 S18 122.0(7) . . ?
C336 C337 S18 119.7(6) . . ?
C339 C338 C337 119.9(8) . . ?
C339 C338 H338 120.1 . . ?
C337 C338 H338 120.1 . . ?
C334 C339 C338 121.1(7) . . ?
C334 C339 H339 119.4 . . ?
C338 C339 H339 119.4 . . ?
C341 C340 H34A 109.5 . . ?
C341 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
C341 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
N37 C341 C342 119.5(11) . . ?
N37 C341 C340 118.5(10) . . ?
C342 C341 C340 121.6(11) . . ?
C343 C342 C341 122.2(12) . . ?
C343 C342 H342 118.9 . . ?
C341 C342 H342 118.9 . . ?
C342 C343 C344 117.3(11) . . ?
C342 C343 H343 121.3 . . ?
C344 C343 H343 121.3 . . ?
C345 C344 C343 116.1(10) . . ?
C345 C344 H344 121.9 . . ?
C343 C344 H344 121.9 . . ?
N37 C345 C344 126.0(9) . . ?
N37 C345 C346 114.9(8) . . ?
C344 C345 C346 119.1(9) . . ?
N38 C346 C345 121.4(9) . . ?
N38 C346 H346 119.3 . . ?
C345 C346 H346 119.3 . . ?
C348 C347 C352 118.4(7) . . ?
C348 C347 N38 122.8(7) . . ?
C352 C347 N38 118.7(7) . . ?
C347 C348 C349 122.6(8) . . ?
C347 C348 H348 118.7 . . ?
C349 C348 H348 118.7 . . ?
C350 C349 C348 117.3(8) . . ?
C350 C349 H349 121.3 . . ?
C348 C349 H349 121.3 . . ?
C351 C350 C349 120.5(7) . . ?
C351 C350 S19 124.4(6) . . ?
C349 C350 S19 115.0(6) . . ?
C352 C351 C350 120.4(7) . . ?
C352 C351 H351 119.8 . . ?
C350 C351 H351 119.8 . . ?
C347 C352 C351 120.9(7) . . ?
C347 C352 H352 119.6 . . ?
C351 C352 H352 119.6 . . ?
C354 C353 H35A 109.5 . . ?
C354 C353 H35B 109.5 . . ?
H35A C353 H35B 109.5 . . ?
C354 C353 H35C 109.5 . . ?
H35A C353 H35C 109.5 . . ?
H35B C353 H35C 109.5 . . ?
N39 C354 C355 119.4(9) . . ?
N39 C354 C353 117.0(8) . . ?
C355 C354 C353 123.5(8) . . ?
C356 C355 C354 123.0(10) . . ?
C356 C355 H355 118.5 . . ?
C354 C355 H355 118.5 . . ?
C355 C356 C357 116.9(11) . . ?
C355 C356 H356 121.6 . . ?
C357 C356 H356 121.6 . . ?
C358 C357 C356 118.4(10) . . ?
C358 C357 H357 120.8 . . ?
C356 C357 H357 120.8 . . ?
C357 C358 N39 123.1(8) . . ?
C357 C358 C359 120.3(9) . . ?
N39 C358 C359 116.6(9) . . ?
N40 C359 C358 116.9(9) . . ?
N40 C359 H359 121.6 . . ?
C358 C359 H359 121.6 . . ?
C361 C360 C365 120.6(7) . . ?
C361 C360 N40 116.9(7) . . ?
C365 C360 N40 122.5(8) . . ?
C360 C361 C362 121.3(7) . . ?
C360 C361 H361 119.4 . . ?
C362 C361 H361 119.4 . . ?
C361 C362 C363 118.1(8) . . ?
C361 C362 H362 120.9 . . ?
C363 C362 H362 120.9 . . ?
C364 C363 C362 120.5(7) . . ?
C364 C363 S20 117.5(6) . . ?
C362 C363 S20 121.8(7) . . ?
C363 C364 C365 120.4(8) . . ?
C363 C364 H364 119.8 . . ?
C365 C364 H364 119.8 . . ?
C360 C365 C364 119.0(8) . . ?
C360 C365 H365 120.5 . . ?
C364 C365 H365 120.5 . . ?
C380 C366 C367 122.8(8) . . ?
C380 C366 S16 117.9(6) . . ?
C367 C366 S16 118.3(6) . . ?
C382 C367 C366 114.3(6) . . ?
C382 C367 C368 114.1(7) . . ?
C366 C367 C368 129.3(7) . . ?
C369 C368 C367 122.6(8) . . ?
C369 C368 H368 118.7 . . ?
C367 C368 H368 118.7 . . ?
C368 C369 C370 121.5(6) . . ?
C368 C369 S17 118.0(6) . . ?
C370 C369 S17 119.1(6) . . ?
C383 C370 C369 115.0(7) . . ?
C383 C370 C371 115.3(7) . . ?
C369 C370 C371 128.0(6) . . ?
C372 C371 C370 121.6(6) . . ?
C372 C371 H371 119.2 . . ?
C370 C371 H371 119.2 . . ?
C371 C372 C373 122.2(7) . . ?
C371 C372 S18 117.3(5) . . ?
C373 C372 S18 119.3(7) . . ?
C384 C373 C372 113.7(7) . . ?
C384 C373 C374 117.1(7) . . ?
C372 C373 C374 127.6(7) . . ?
C375 C374 C373 119.8(7) . . ?
C375 C374 H374 120.1 . . ?
C373 C374 H374 120.1 . . ?
C374 C375 C376 122.7(7) . . ?
C374 C375 S19 117.2(6) . . ?
C376 C375 S19 118.7(6) . . ?
C385 C376 C377 114.1(8) . . ?
C385 C376 C375 115.5(7) . . ?
C377 C376 C375 128.5(7) . . ?
C378 C377 C376 122.0(7) . . ?
C378 C377 H377 119.0 . . ?
C376 C377 H377 119.0 . . ?
C377 C378 C379 123.0(7) . . ?
C377 C378 S20 117.5(6) . . ?
C379 C378 S20 118.3(7) . . ?
C381 C379 C380 115.4(7) . . ?
C381 C379 C378 112.7(8) . . ?
C380 C379 C378 129.8(7) . . ?
C366 C380 C379 122.5(7) . . ?
C366 C380 H380 118.8 . . ?
C379 C380 H380 118.8 . . ?
C385 C381 C382 110.0(6) . . ?
C385 C381 C379 123.0(7) . . ?
C382 C381 C379 120.4(7) . . ?
C367 C382 C381 123.9(6) . . ?
C367 C382 C383 121.9(6) . . ?
C381 C382 C383 107.8(7) . . ?
C370 C383 C382 123.3(7) . . ?
C370 C383 C384 121.4(6) . . ?
C382 C383 C384 108.1(6) . . ?
C373 C384 C383 124.4(6) . . ?
C373 C384 C385 121.6(7) . . ?
C383 C384 C385 106.4(6) . . ?
C376 C385 C381 123.6(7) . . ?
C376 C385 C384 121.8(7) . . ?
C381 C385 C384 107.7(6) . . ?
F4 B1 F2 110.8(10) . . ?
F4 B1 F1 112.3(8) . . ?
F2 B1 F1 109.7(10) . . ?
F4 B1 F3 109.8(10) . . ?
F2 B1 F3 105.5(9) . . ?
F1 B1 F3 108.5(10) . . ?
F7' B2 F6' 111.8(12) . . ?
F8 B2 F6 117.2(8) . . ?
F7' B2 F5' 113.2(13) . . ?
F6' B2 F5' 108.7(12) . . ?
F8 B2 F7 104.6(8) . . ?
F6 B2 F7 104.9(8) . . ?
F7' B2 F8' 110.3(12) . . ?
F6' B2 F8' 110.1(12) . . ?
F5' B2 F8' 102.4(11) . . ?
F8 B2 F5 111.4(8) . . ?
F6 B2 F5 108.8(8) . . ?
F7 B2 F5 109.5(9) . . ?
F9 B3 F12 124(3) . . ?
F9 B3 F11 104(3) . . ?
F12 B3 F11 109(2) . . ?
F9 B3 F10 103(2) . . ?
F12 B3 F10 108(2) . . ?
F11 B3 F10 108(2) . . ?
F15 B4 F16 131(2) . . ?
F15 B4 F13 114(2) . . ?
F16 B4 F13 100.6(18) . . ?
F15 B4 F14 102(2) . . ?
F16 B4 F14 98.5(17) . . ?
F13 B4 F14 108.2(17) . . ?
F17' B5 F18' 117.7(11) . . ?
F17' B5 F19' 113.5(8) . . ?
F18' B5 F19' 116.3(11) . . ?
F17 B5 F20 127.1(12) . . ?
F17 B5 F19 103.7(12) . . ?
F20 B5 F19 105.2(9) . . ?
F17 B5 F18 116.8(11) . . ?
F20 B5 F18 101.0(9) . . ?
F19 B5 F18 99.2(9) . . ?
F17' B5 F20' 102.8(9) . . ?
F18' B5 F20' 102.3(10) . . ?
F19' B5 F20' 100.8(8) . . ?
F22 B6 F23 112.0(6) . . ?
F22 B6 F21 111.6(6) . . ?
F23 B6 F21 111.7(6) . . ?
F22 B6 F24 108.3(6) . . ?
F23 B6 F24 104.7(6) . . ?
F21 B6 F24 108.1(6) . . ?
F28' B7 F26' 118.7(11) . . ?
F28 B7 F25 115.0(9) . . ?
F28' B7 F27' 113.0(12) . . ?
F26' B7 F27' 109.9(12) . . ?
F28 B7 F26 112.5(10) . . ?
F25 B7 F26 112.3(10) . . ?
F28 B7 F27 109.5(8) . . ?
F25 B7 F27 105.9(9) . . ?
F26 B7 F27 100.3(8) . . ?
F28' B7 F25' 107.8(10) . . ?
F26' B7 F25' 99.5(9) . . ?
F27' B7 F25' 106.3(10) . . ?
F32 B8 F30 111.6(13) . . ?
F32 B8 F29 108.8(10) . . ?
F30 B8 F29 110.3(9) . . ?
F32 B8 F31 109.1(8) . . ?
F30 B8 F31 107.4(10) . . ?
F29 B8 F31 109.6(11) . . ?
F36' B9 F33' 112.1(12) . . ?
F36 B9 F35 116.5(13) . . ?
F36 B9 F33 106.1(12) . . ?
F35 B9 F33 110.3(13) . . ?
F36' B9 F35' 116.2(13) . . ?
F33' B9 F35' 107.9(11) . . ?
F36 B9 F34 107.8(13) . . ?
F35 B9 F34 107.3(13) . . ?
F33 B9 F34 108.7(12) . . ?
F36' B9 F34' 105.9(12) . . ?
F33' B9 F34' 105.8(12) . . ?
F35' B9 F34' 108.5(12) . . ?
F40' B10 F39' 116.6(17) . . ?
F40' B10 F38' 111.8(16) . . ?
F39' B10 F38' 99.4(16) . . ?
F37 B10 F39 108.7(11) . . ?
F37 B10 F40 112.5(12) . . ?
F39 B10 F40 105.3(11) . . ?
F37 B10 F38 109.7(11) . . ?
F39 B10 F38 107.0(11) . . ?
F40 B10 F38 113.2(12) . . ?
F40' B10 F37' 112.9(17) . . ?
F39' B10 F37' 112.6(16) . . ?
F38' B10 F37' 101.7(15) . . ?
F41 B11 F42 113.1(13) . . ?
F41 B11 F44 108.1(12) . . ?
F42 B11 F44 109.1(11) . . ?
F41 B11 F43 111.0(11) . . ?
F42 B11 F43 107.5(11) . . ?
F44 B11 F43 107.9(12) . . ?
C56S O2S C55S 118.6(11) . . ?
C55S C54S H54A 109.5 . . ?
C55S C54S H54B 109.5 . . ?
H54A C54S H54B 109.5 . . ?
C55S C54S H54C 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
O2S C55S C54S 113.6(12) . . ?
O2S C55S H55A 108.8 . . ?
C54S C55S H55A 108.8 . . ?
O2S C55S H55B 108.8 . . ?
C54S C55S H55B 108.8 . . ?
H55A C55S H55B 107.7 . . ?
O2S C56S C57S 120.9(14) . . ?
O2S C56S H56A 107.1 . . ?
C57S C56S H56A 107.1 . . ?
O2S C56S H56B 107.1 . . ?
C57S C56S H56B 107.1 . . ?
H56A C56S H56B 106.8 . . ?
C56S C57S H57A 109.5 . . ?
C56S C57S H57B 109.5 . . ?
H57A C57S H57B 109.5 . . ?
C56S C57S H57C 109.5 . . ?
H57A C57S H57C 109.5 . . ?
H57B C57S H57C 109.5 . . ?
C60S O3S C59S 114.1(18) . . ?
C59S C58S H58A 109.5 . . ?
C59S C58S H58B 109.5 . . ?
H58A C58S H58B 109.5 . . ?
C59S C58S H58C 109.5 . . ?
H58A C58S H58C 109.5 . . ?
H58B C58S H58C 109.5 . . ?
O3S C59S C58S 112(2) . . ?
O3S C59S H59A 109.2 . . ?
C58S C59S H59A 109.2 . . ?
O3S C59S H59B 109.2 . . ?
C58S C59S H59B 109.2 . . ?
H59A C59S H59B 107.9 . . ?
C61S C60S O3S 111(2) . . ?
C61S C60S H60A 109.5 . . ?
O3S C60S H60A 109.5 . . ?
C61S C60S H60B 109.5 . . ?
O3S C60S H60B 109.5 . . ?
H60A C60S H60B 108.1 . . ?
C60S C61S H61A 109.5 . . ?
C60S C61S H61B 109.5 . . ?
H61A C61S H61B 109.5 . . ?
C60S C61S H61C 109.5 . . ?
H61A C61S H61C 109.5 . . ?
H61B C61S H61C 109.5 . . ?
C63S O4S C64S 114.6(12) . . ?
C63S C62S H62A 109.5 . . ?
C63S C62S H62B 109.5 . . ?
H62A C62S H62B 109.5 . . ?
C63S C62S H62C 109.5 . . ?
H62A C62S H62C 109.5 . . ?
H62B C62S H62C 109.5 . . ?
O4S C63S C62S 108.0(11) . . ?
O4S C63S H63A 110.1 . . ?
C62S C63S H63A 110.1 . . ?
O4S C63S H63B 110.1 . . ?
C62S C63S H63B 110.1 . . ?
H63A C63S H63B 108.4 . . ?
O4S C64S C65S 107.6(15) . . ?
O4S C64S H64A 110.2 . . ?
C65S C64S H64A 110.2 . . ?
O4S C64S H64B 110.2 . . ?
C65S C64S H64B 110.2 . . ?
H64A C64S H64B 108.5 . . ?
C64S C65S H65A 109.5 . . ?
C64S C65S H65B 109.5 . . ?
H65A C65S H65B 109.5 . . ?
C64S C65S H65C 109.5 . . ?
H65A C65S H65C 109.5 . . ?
H65B C65S H65C 109.5 . . ?
C52S O1S C51S 106(2) . . ?
C51S C50S H50A 109.5 . . ?
C51S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C51S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
C53S C52S O1S 120(3) . . ?
C53S C52S H52A 107.4 . . ?
O1S C52S H52A 107.4 . . ?
C53S C52S H52B 107.4 . . ?
O1S C52S H52B 107.4 . . ?
H52A C52S H52B 106.9 . . ?
O1S C51S C50S 112(3) . . ?
O1S C51S H51A 109.3 . . ?
C50S C51S H51A 109.3 . . ?
O1S C51S H51B 109.3 . . ?
C50S C51S H51B 109.3 . . ?
H51A C51S H51B 108.0 . . ?
C52S C53S H53D 109.5 . . ?
C52S C53S H53E 109.5 . . ?
H53D C53S H53E 109.5 . . ?
C52S C53S H53F 109.5 . . ?
H53D C53S H53F 109.5 . . ?
H53E C53S H53F 109.5 . . ?
C84S O6S C82S 149(4) . . ?
O6S C82S C83S 111(3) . . ?
O6S C82S H82A 109.5 . . ?
C83S C82S H82A 109.5 . . ?
O6S C82S H82B 109.5 . . ?
C83S C82S H82B 109.5 . . ?
H82A C82S H82B 108.1 . . ?
C82S C83S H83A 109.5 . . ?
C82S C83S H83B 109.5 . . ?
H83A C83S H83B 109.5 . . ?
C82S C83S H83C 109.5 . . ?
H83A C83S H83C 109.5 . . ?
H83B C83S H83C 109.5 . . ?
C84S C85S H85A 109.5 . . ?
C84S C85S H85B 109.5 . . ?
H85A C85S H85B 109.5 . . ?
C84S C85S H85C 109.5 . . ?
H85A C85S H85C 109.5 . . ?
H85B C85S H85C 109.5 . . ?
O6S C84S C85S 122(4) . . ?
O6S C84S H84A 106.9 . . ?
C85S C84S H84A 106.9 . . ?
O6S C84S H84B 106.9 . . ?
C85S C84S H84B 106.9 . . ?
H84A C84S H84B 106.7 . . ?
N1S C1S C2S 161(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1A C1A C2A 156(5) . . ?
N2S C3S C4S 172.3(16) . . ?
N3S C5S C6S 175.4(12) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 148(4) . . ?
C7S C8S H8S1 110.9 . . ?
C7S C8S H8S2 107.7 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.7 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N5S C9S C10S 179.0(19) . . ?
C9S C10S H10D 109.5 . . ?
C9S C10S H10E 109.5 . . ?
H10D C10S H10E 109.5 . . ?
C9S C10S H10F 109.5 . . ?
H10D C10S H10F 109.5 . . ?
H10E C10S H10F 109.5 . . ?
N6S C11S C12S 173(2) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
N7S C13S C14S 159(3) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
N8S C15S C16S 165(5) . . ?
N8A C15A C16A 165(5) . . ?
N9S C17S C18S 171(2) . . ?
C17S C18S H18A 109.5 . . ?
C17S C18S H18B 109.5 . . ?
H18A C18S H18B 109.5 . . ?
C17S C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
N9A C17A C18A 156(6) . . ?
N10S C19S C20S 177.3(19) . . ?
C19S C20S H20D 109.5 . . ?
C19S C20S H20E 109.5 . . ?
H20D C20S H20E 109.5 . . ?
C19S C20S H20F 109.5 . . ?
H20D C20S H20F 109.5 . . ?
H20E C20S H20F 109.5 . . ?
N11S C21S C22S 176.1(9) . . ?
C21S C22S H22D 109.5 . . ?
C21S C22S H22E 109.5 . . ?
H22D C22S H22E 109.5 . . ?
C21S C22S H22F 109.5 . . ?
H22D C22S H22F 109.5 . . ?
H22E C22S H22F 109.5 . . ?
N12S C23S C24S 167(2) . . ?
C23S C24S H24D 109.5 . . ?
C23S C24S H24E 109.5 . . ?
H24D C24S H24E 109.5 . . ?
C23S C24S H24F 109.5 . . ?
H24D C24S H24F 109.5 . . ?
H24E C24S H24F 109.5 . . ?
N12A C23A C24A 163(4) . . ?
C23A C24A H24G 109.5 . . ?
C23A C24A H24H 109.5 . . ?
H24G C24A H24H 109.5 . . ?
C23A C24A H24I 109.5 . . ?
H24G C24A H24I 109.5 . . ?
H24H C24A H24I 109.5 . . ?
N13S C25S C26S 172(2) . . ?
C25S C26S H26A 109.5 . . ?
C25S C26S H26B 109.5 . . ?
H26A C26S H26B 109.5 . . ?
C25S C26S H26C 109.5 . . ?
H26A C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
N14S C27S C28S 162(8) . . ?
C27S C28S H28A 107.1 . . ?
C27S C28S H28B 114.2 . . ?
H28A C28S H28B 109.5 . . ?
C27S C28S H28C 107.0 . . ?
H28A C28S H28C 109.5 . . ?
H28B C28S H28C 109.5 . . ?
N15S C29S C30S 174(2) . . ?
C29S C30S H30D 109.5 . . ?
C29S C30S H30E 109.5 . . ?
H30D C30S H30E 109.5 . . ?
C29S C30S H30F 109.5 . . ?
H30D C30S H30F 109.5 . . ?
H30E C30S H30F 109.5 . . ?
N14A C27A C28A 162(7) . . ?
C29A C30A H30G 98.4 . . ?
C29A C30A H30H 116.5 . . ?
H30G C30A H30H 109.5 . . ?
C29A C30A H30I 112.9 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
N15A C29A C30A 167(7) . . ?
N16S C31S C32S 174(2) . . ?
C31S C32S H32D 109.5 . . ?
C31S C32S H32E 109.5 . . ?
H32D C32S H32E 109.5 . . ?
C31S C32S H32F 109.5 . . ?
H32D C32S H32F 109.5 . . ?
H32E C32S H32F 109.5 . . ?
N17S C33S C34S 167(4) . . ?
C33S C34S H34D 109.5 . . ?
C33S C34S H34E 109.5 . . ?
H34D C34S H34E 109.5 . . ?
C33S C34S H34F 109.5 . . ?
H34D C34S H34F 109.5 . . ?
H34E C34S H34F 109.5 . . ?
N17A C33A C34A 160(4) . . ?
C33A C34A H34G 109.5 . . ?
C33A C34A H34H 109.5 . . ?
H34G C34A H34H 109.5 . . ?
C33A C34A H34I 109.5 . . ?
H34G C34A H34I 109.5 . . ?
H34H C34A H34I 109.5 . . ?
N18S C35S C36S 153(3) . . ?
N18A C35A C36A 168(8) . . ?
N19S C37S C38S 150(3) . . ?
C37S C38S H38A 109.5 . . ?
C37S C38S H38B 109.5 . . ?
H38A C38S H38B 109.5 . . ?
C37S C38S H38C 109.5 . . ?
H38A C38S H38C 109.5 . . ?
H38B C38S H38C 109.5 . . ?
N19A C37A C38A 163(6) . . ?
N20S C39S C40S 132(2) . . ?
N21S C41S C42S 154(4) . . ?
C41S C42S H42A 109.5 . . ?
C41S C42S H42B 109.5 . . ?
H42A C42S H42B 109.5 . . ?
C41S C42S H42C 109.5 . . ?
H42A C42S H42C 109.5 . . ?
H42B C42S H42C 109.5 . . ?
N22S C43S C44S 143(3) . . ?
C72S O5S C74S 139(3) . . ?
O5S C74S C75S 116(3) . . ?
O5S C74S H74A 108.3 . . ?
C75S C74S H74A 108.3 . . ?
O5S C74S H74B 108.3 . . ?
C75S C74S H74B 108.3 . . ?
H74A C74S H74B 107.4 . . ?
C74S C75S H75A 109.5 . . ?
C74S C75S H75B 109.5 . . ?
H75A C75S H75B 109.5 . . ?
C74S C75S H75C 109.5 . . ?
H75A C75S H75C 109.5 . . ?
H75B C75S H75C 109.5 . . ?
C72S C73S H73A 109.5 . . ?
C72S C73S H73B 109.5 . . ?
H73A C73S H73B 109.5 . . ?
C72S C73S H73C 109.5 . . ?
H73A C73S H73C 109.5 . . ?
H73B C73S H73C 109.5 . . ?
O5S C72S C73S 150(5) . . ?
O5S C72S H72A 99.3 . . ?
C73S C72S H72A 99.3 . . ?
O5S C72S H72B 99.3 . . ?
C73S C72S H72B 99.3 . . ?
H72A C72S H72B 104.0 . . ?
N24S C47S C48S 174(4) . . ?
N22A C43A C44A 168(5) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N22B C43B C44B 152(5) . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N25A C49A C50A 172(4) . . ?
N26A C51A C52A 154(5) . . ?
N23S C45S C46S 161(5) . . ?
N23A C45A C46A 165(5) . . ?
N27A C53A C54A 153(5) . . ?
C53B C54B H54G 109.5 . . ?
C53B C54B H54H 109.5 . . ?
H54G C54B H54H 109.5 . . ?
C53B C54B H54I 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
N27B C53B C54B 152(5) . . ?
N28B C55B C56B 163(5) . . ?
C55B C56B H56F 109.5 . . ?
C55B C56B H56G 109.5 . . ?
H56F C56B H56G 109.5 . . ?
C55B C56B H56H 109.5 . . ?
H56F C56B H56H 109.5 . . ?
H56G C56B H56H 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11 1.999(5) . ?
Cu1 N1 2.019(5) . ?
Cu1 N2 2.024(5) . ?
Cu1 N12 2.068(5) . ?
Cu2 N13 1.994(5) . ?
Cu2 N3 2.016(4) . ?
Cu2 N4 2.029(4) . ?
Cu2 N14 2.085(5) . ?
Cu3 N15 1.983(5) . ?
Cu3 N5 2.021(5) . ?
Cu3 N6 2.035(5) . ?
Cu3 N16 2.104(5) . ?
Cu4 N17 1.997(5) . ?
Cu4 N7 2.025(5) . ?
Cu4 N8 2.029(5) . ?
Cu4 N18 2.070(5) . ?
Cu5 N19 1.998(5) . ?
Cu5 N10 2.022(5) . ?
Cu5 N9 2.034(6) . ?
Cu5 N20 2.048(5) . ?
Cu6 N31 1.987(8) . ?
Cu6 N21 2.009(7) . ?
Cu6 N22 2.025(6) . ?
Cu6 N32 2.075(6) . ?
Cu7 N33 1.992(7) . ?
Cu7 N23 2.004(8) . ?
Cu7 N24 2.021(6) . ?
Cu7 N34 2.039(6) . ?
Cu8 N25 1.977(6) . ?
Cu8 N35 1.993(8) . ?
Cu8 N26 2.036(6) . ?
Cu8 N36 2.036(7) . ?
Cu9 N27 1.997(8) . ?
Cu9 N28 1.998(8) . ?
Cu9 N37 1.999(8) . ?
Cu9 N38 2.038(8) . ?
Cu10 N39 1.975(7) . ?
Cu10 N30 1.995(7) . ?
Cu10 N29 2.037(8) . ?
Cu10 N40 2.057(7) . ?
S1 C11 1.778(5) . ?
S1 C66 1.796(6) . ?
S2 C24 1.782(5) . ?
S2 C69 1.810(7) . ?
S3 C37 1.772(5) . ?
S3 C72 1.792(6) . ?
S4 C50 1.764(5) . ?
S4 C75 1.784(6) . ?
S5 C63 1.776(6) . ?
S5 C78 1.786(6) . ?
S6 C111 1.780(6) . ?
S6 C169 1.791(5) . ?
S7 C124 1.770(6) . ?
S7 C166 1.796(5) . ?
S8 C137 1.783(6) . ?
S8 C178 1.793(6) . ?
S9 C150 1.771(6) . ?
S9 C175 1.803(6) . ?
S10 C172 1.776(6) . ?
S10 C163 1.784(6) . ?
S11 C211 1.757(7) . ?
S11 C266 1.787(8) . ?
S12 C224 1.763(7) . ?
S12 C269 1.799(9) . ?
S13 C237 1.771(6) . ?
S13 C272 1.800(7) . ?
S14 C250 1.787(8) . ?
S14 C275 1.818(9) . ?
S15 C263 1.778(7) . ?
S15 C278 1.779(7) . ?
S16 C311 1.751(8) . ?
S16 C366 1.804(8) . ?
S17 C324 1.772(7) . ?
S17 C369 1.796(7) . ?
S18 C337 1.741(9) . ?
S18 C372 1.784(8) . ?
S19 C350 1.783(8) . ?
S19 C375 1.796(8) . ?
S20 C363 1.786(7) . ?
S20 C378 1.792(8) . ?
N1 C2 1.346(7) . ?
N1 C6 1.345(7) . ?
N2 C7 1.280(7) . ?
N2 C8 1.430(6) . ?
N3 C19 1.339(6) . ?
N3 C15 1.351(6) . ?
N4 C20 1.285(7) . ?
N4 C21 1.433(6) . ?
N5 C28 1.347(7) . ?
N5 C32 1.368(7) . ?
N6 C33 1.281(7) . ?
N6 C34 1.427(6) . ?
N7 C41 1.346(8) . ?
N7 C45 1.373(8) . ?
N8 C46 1.278(7) . ?
N8 C47 1.416(6) . ?
N9 C54 1.339(8) . ?
N9 C58 1.370(8) . ?
N10 C59 1.275(7) . ?
N10 C60 1.430(7) . ?
C1 C2 1.525(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(9) . ?
C3 C4 1.360(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(8) . ?
C7 H7 0.9500 . ?
C8 C13 1.368(7) . ?
C8 C9 1.400(7) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.495(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.380(8) . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.470(7) . ?
C20 H20 0.9500 . ?
C21 C26 1.377(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.482(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.380(8) . ?
C29 C30 1.358(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.456(7) . ?
C33 H33 0.9500 . ?
C34 C39 1.383(7) . ?
C34 C35 1.385(7) . ?
C35 C36 1.386(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(7) . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.494(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.388(10) . ?
C42 C43 1.382(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.453(8) . ?
C46 H46 0.9500 . ?
C47 C52 1.392(7) . ?
C47 C48 1.394(7) . ?
C48 C49 1.376(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.405(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(7) . ?
C51 C52 1.380(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.501(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.408(9) . ?
C55 C56 1.370(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.405(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.352(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.468(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(7) . ?
C60 C65 1.397(7) . ?
C61 C62 1.370(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.409(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(7) . ?
C64 C65 1.384(7) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C80 1.402(9) . ?
C66 C67 1.425(9) . ?
C67 C68 1.403(9) . ?
C67 H67 0.9500 . ?
C68 C82 1.408(8) . ?
C68 C69 1.419(9) . ?
C69 C70 1.418(9) . ?
C70 C71 1.398(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.413(9) . ?
C71 C83 1.416(8) . ?
C72 C73 1.448(9) . ?
C73 C74 1.402(8) . ?
C73 H73 0.9500 . ?
C74 C84 1.384(8) . ?
C74 C75 1.450(8) . ?
C75 C76 1.433(8) . ?
C76 C77 1.405(8) . ?
C76 H76 0.9500 . ?
C77 C85 1.379(8) . ?
C77 C78 1.431(8) . ?
C78 C79 1.442(9) . ?
C79 C80 1.435(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.394(8) . ?
C81 C82 1.399(8) . ?
C81 C85 1.434(8) . ?
C82 C83 1.382(8) . ?
C83 C84 1.410(8) . ?
C84 C85 1.386(8) . ?
N11 C106 1.340(7) . ?
N11 C102 1.349(7) . ?
N12 C107 1.286(7) . ?
N12 C108 1.422(7) . ?
N13 C115 1.340(7) . ?
N13 C119 1.345(7) . ?
N14 C120 1.280(7) . ?
N14 C121 1.417(7) . ?
N15 C132 1.353(7) . ?
N15 C128 1.353(7) . ?
N16 C133 1.264(7) . ?
N16 C134 1.422(7) . ?
N17 C141 1.340(7) . ?
N17 C145 1.355(7) . ?
N18 C146 1.263(8) . ?
N18 C147 1.436(7) . ?
N19 C154 1.341(7) . ?
N19 C158 1.354(7) . ?
N20 C159 1.288(7) . ?
N20 C160 1.437(7) . ?
C101 C102 1.490(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.384(8) . ?
C103 C104 1.384(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.474(7) . ?
C107 H107 0.9500 . ?
C108 C113 1.377(7) . ?
C108 C109 1.403(7) . ?
C109 C110 1.366(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.381(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.397(7) . ?
C112 C113 1.363(7) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.499(9) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.407(8) . ?
C116 C117 1.364(9) . ?
C116 H116 0.9500 . ?
C117 C118 1.389(9) . ?
C117 H117 0.9500 . ?
C118 C119 1.381(8) . ?
C118 H118 0.9500 . ?
C119 C120 1.475(8) . ?
C120 H120 0.9500 . ?
C121 C126 1.372(8) . ?
C121 C122 1.403(7) . ?
C122 C123 1.379(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.397(8) . ?
C125 C126 1.385(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.510(8) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 C129 1.373(8) . ?
C129 C130 1.369(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.387(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.365(8) . ?
C131 H131 0.9500 . ?
C132 C133 1.479(7) . ?
C133 H133 0.9500 . ?
C134 C139 1.376(8) . ?
C134 C135 1.381(8) . ?
C135 C136 1.379(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.381(8) . ?
C136 H136 0.9500 . ?
C137 C138 1.382(8) . ?
C138 C139 1.382(8) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
C140 C141 1.507(9) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 C142 1.385(8) . ?
C142 C143 1.377(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.416(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.355(8) . ?
C144 H144 0.9500 . ?
C145 C146 1.471(8) . ?
C146 H146 0.9500 . ?
C147 C152 1.378(8) . ?
C147 C148 1.397(8) . ?
C148 C149 1.394(8) . ?
C148 H148 0.9500 . ?
C149 C150 1.395(8) . ?
C149 H149 0.9500 . ?
C150 C151 1.372(9) . ?
C151 C152 1.384(8) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.507(8) . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 C155 1.388(8) . ?
C155 C156 1.365(8) . ?
C155 H155 0.9500 . ?
C156 C157 1.392(8) . ?
C156 H156 0.9500 . ?
C157 C158 1.361(8) . ?
C157 H157 0.9500 . ?
C158 C159 1.458(8) . ?
C159 H159 0.9500 . ?
C160 C165 1.378(8) . ?
C160 C161 1.387(7) . ?
C161 C162 1.380(8) . ?
C161 H161 0.9500 . ?
C162 C163 1.390(8) . ?
C162 H162 0.9500 . ?
C163 C164 1.368(7) . ?
C164 C165 1.376(8) . ?
C164 H164 0.9500 . ?
C165 H165 0.9500 . ?
C166 C167 1.377(8) . ?
C166 C180 1.432(8) . ?
C167 C168 1.443(8) . ?
C167 H167 0.9500 . ?
C168 C182 1.391(7) . ?
C168 C169 1.444(8) . ?
C169 C170 1.360(8) . ?
C170 C171 1.451(8) . ?
C170 H170 0.9500 . ?
C171 C183 1.373(8) . ?
C171 C172 1.466(8) . ?
C172 C173 1.387(9) . ?
C173 C174 1.453(9) . ?
C173 H173 0.9500 . ?
C174 C184 1.373(8) . ?
C174 C175 1.463(9) . ?
C175 C176 1.353(9) . ?
C176 C177 1.432(9) . ?
C176 H176 0.9500 . ?
C177 C185 1.368(8) . ?
C177 C178 1.470(9) . ?
C178 C179 1.353(8) . ?
C179 C180 1.474(8) . ?
C179 H179 0.9500 . ?
C180 C181 1.368(7) . ?
C181 C182 1.412(8) . ?
C181 C185 1.448(8) . ?
C182 C183 1.403(8) . ?
C183 C184 1.442(8) . ?
C184 C185 1.396(8) . ?
N21 C206 1.337(9) . ?
N21 C202 1.360(10) . ?
N22 C207 1.270(9) . ?
N22 C208 1.428(8) . ?
N23 C215 1.334(9) . ?
N23 C219 1.347(10) . ?
N24 C220 1.280(9) . ?
N24 C221 1.415(8) . ?
N25 C228 1.355(8) . ?
N25 C232 1.363(9) . ?
N26 C233 1.247(9) . ?
N26 C234 1.441(7) . ?
N27 C241 1.345(10) . ?
N27 C245 1.356(11) . ?
N28 C246 1.281(9) . ?
N28 C247 1.446(8) . ?
N29 C254 1.359(9) . ?
N29 C258 1.361(10) . ?
N30 C259 1.298(9) . ?
N30 C260 1.446(8) . ?
C201 C202 1.513(12) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.378(11) . ?
C203 C204 1.378(11) . ?
C203 H203 0.9500 . ?
C204 C205 1.386(11) . ?
C204 H204 0.9500 . ?
C205 C206 1.408(10) . ?
C205 H205 0.9500 . ?
C206 C207 1.443(9) . ?
C207 H207 0.9500 . ?
C208 C213 1.377(9) . ?
C208 C209 1.393(9) . ?
C209 C210 1.364(9) . ?
C209 H209 0.9500 . ?
C210 C211 1.405(9) . ?
C210 H210 0.9500 . ?
C211 C212 1.409(8) . ?
C212 C213 1.387(9) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
C214 C215 1.460(11) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.409(12) . ?
C216 C217 1.363(12) . ?
C216 H216 0.9500 . ?
C217 C218 1.406(12) . ?
C217 H217 0.9500 . ?
C218 C219 1.393(11) . ?
C218 H218 0.9500 . ?
C219 C220 1.448(10) . ?
C220 H220 0.9500 . ?
C221 C226 1.380(9) . ?
C221 C222 1.382(9) . ?
C222 C223 1.386(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.376(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.420(9) . ?
C225 C226 1.376(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.486(10) . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C228 C229 1.359(10) . ?
C229 C230 1.358(11) . ?
C229 H229 0.9500 . ?
C230 C231 1.368(10) . ?
C230 H230 0.9500 . ?
C231 C232 1.349(10) . ?
C231 H231 0.9500 . ?
C232 C233 1.485(9) . ?
C233 H233 0.9500 . ?
C234 C239 1.365(9) . ?
C234 C235 1.375(9) . ?
C235 C236 1.376(8) . ?
C235 H235 0.9500 . ?
C236 C237 1.374(8) . ?
C236 H236 0.9500 . ?
C237 C238 1.393(9) . ?
C238 C239 1.402(8) . ?
C238 H238 0.9500 . ?
C239 H239 0.9500 . ?
C240 C241 1.514(13) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 C242 1.378(12) . ?
C242 C243 1.390(13) . ?
C242 H242 0.9500 . ?
C243 C244 1.389(12) . ?
C243 H243 0.9500 . ?
C244 C245 1.395(11) . ?
C244 H244 0.9500 . ?
C245 C246 1.449(10) . ?
C246 H246 0.9500 . ?
C247 C252 1.359(9) . ?
C247 C248 1.380(9) . ?
C248 C249 1.383(9) . ?
C248 H248 0.9500 . ?
C249 C250 1.387(9) . ?
C249 H249 0.9500 . ?
C250 C251 1.386(8) . ?
C251 C252 1.385(9) . ?
C251 H251 0.9500 . ?
C252 H252 0.9500 . ?
C253 C254 1.444(12) . ?
C253 H25A 0.9800 . ?
C253 H25B 0.9800 . ?
C253 H25C 0.9800 . ?
C254 C255 1.387(11) . ?
C255 C256 1.355(12) . ?
C255 H255 0.9500 . ?
C256 C257 1.402(12) . ?
C256 H256 0.9500 . ?
C257 C258 1.365(11) . ?
C257 H257 0.9500 . ?
C258 C259 1.459(10) . ?
C259 H259 0.9500 . ?
C260 C265 1.387(8) . ?
C260 C261 1.387(8) . ?
C261 C262 1.375(8) . ?
C261 H261 0.9500 . ?
C262 C263 1.402(8) . ?
C262 H262 0.9500 . ?
C263 C264 1.390(8) . ?
C264 C265 1.374(8) . ?
C264 H264 0.9500 . ?
C265 H265 0.9500 . ?
C266 C267 1.420(10) . ?
C266 C280 1.432(11) . ?
C267 C268 1.417(11) . ?
C267 H267 0.9500 . ?
C268 C282 1.401(11) . ?
C268 C269 1.403(10) . ?
C269 C270 1.394(12) . ?
C270 C271 1.407(11) . ?
C270 H270 0.9500 . ?
C271 C272 1.414(12) . ?
C271 C283 1.420(10) . ?
C272 C273 1.452(12) . ?
C273 C274 1.389(10) . ?
C273 H273 0.9500 . ?
C274 C275 1.398(10) . ?
C274 C284 1.418(11) . ?
C275 C276 1.425(10) . ?
C276 C277 1.413(11) . ?
C276 H276 0.9500 . ?
C277 C285 1.387(9) . ?
C277 C278 1.429(10) . ?
C278 C279 1.420(11) . ?
C279 C280 1.433(10) . ?
C279 H279 0.9500 . ?
C280 C281 1.416(10) . ?
C281 C285 1.365(10) . ?
C281 C282 1.437(9) . ?
C282 C283 1.367(10) . ?
C283 C284 1.395(10) . ?
C284 C285 1.421(10) . ?
N31 C302 1.340(10) . ?
N31 C306 1.370(10) . ?
N32 C307 1.296(9) . ?
N32 C308 1.411(8) . ?
N33 C315 1.344(8) . ?
N33 C319 1.356(9) . ?
N34 C320 1.278(8) . ?
N34 C321 1.417(7) . ?
N35 C328 1.336(9) . ?
N35 C332 1.349(9) . ?
N36 C333 1.271(8) . ?
N36 C334 1.438(8) . ?
N37 C345 1.319(10) . ?
N37 C341 1.341(10) . ?
N38 C346 1.262(9) . ?
N38 C347 1.425(9) . ?
N39 C354 1.351(9) . ?
N39 C358 1.355(10) . ?
N40 C359 1.284(10) . ?
N40 C360 1.433(8) . ?
C301 C302 1.495(11) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 C303 1.394(12) . ?
C303 C304 1.378(13) . ?
C303 H303 0.9500 . ?
C304 C305 1.402(12) . ?
C304 H304 0.9500 . ?
C305 C306 1.413(11) . ?
C305 H305 0.9500 . ?
C306 C307 1.451(10) . ?
C307 H307 0.9500 . ?
C308 C313 1.370(9) . ?
C308 C309 1.410(9) . ?
C309 C310 1.389(9) . ?
C309 H309 0.9500 . ?
C310 C311 1.397(9) . ?
C310 H310 0.9500 . ?
C311 C312 1.395(10) . ?
C312 C313 1.356(9) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 C315 1.502(10) . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.393(10) . ?
C316 C317 1.373(11) . ?
C316 H316 0.9500 . ?
C317 C318 1.405(9) . ?
C317 H317 0.9500 . ?
C318 C319 1.380(9) . ?
C318 H318 0.9500 . ?
C319 C320 1.466(8) . ?
C320 H320 0.9500 . ?
C321 C326 1.396(9) . ?
C321 C322 1.399(9) . ?
C322 C323 1.383(8) . ?
C322 H322 0.9500 . ?
C323 C324 1.383(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.401(9) . ?
C325 C326 1.390(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C327 C328 1.501(11) . ?
C327 H32A 0.9800 . ?
C327 H32B 0.9800 . ?
C327 H32C 0.9800 . ?
C328 C329 1.360(11) . ?
C329 C330 1.388(11) . ?
C329 H329 0.9500 . ?
C330 C331 1.397(10) . ?
C330 H330 0.9500 . ?
C331 C332 1.360(10) . ?
C331 H331 0.9500 . ?
C332 C333 1.480(9) . ?
C333 H333 0.9500 . ?
C334 C339 1.373(9) . ?
C334 C335 1.390(9) . ?
C335 C336 1.346(10) . ?
C335 H335 0.9500 . ?
C336 C337 1.397(10) . ?
C336 H336 0.9500 . ?
C337 C338 1.398(9) . ?
C338 C339 1.390(9) . ?
C338 H338 0.9500 . ?
C339 H339 0.9500 . ?
C340 C341 1.487(13) . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C341 C342 1.399(12) . ?
C342 C343 1.385(13) . ?
C342 H342 0.9500 . ?
C343 C344 1.408(12) . ?
C343 H343 0.9500 . ?
C344 C345 1.393(10) . ?
C344 H344 0.9500 . ?
C345 C346 1.442(10) . ?
C346 H346 0.9500 . ?
C347 C348 1.379(10) . ?
C347 C352 1.380(9) . ?
C348 C349 1.406(10) . ?
C348 H348 0.9500 . ?
C349 C350 1.397(10) . ?
C349 H349 0.9500 . ?
C350 C351 1.386(10) . ?
C351 C352 1.382(9) . ?
C351 H351 0.9500 . ?
C352 H352 0.9500 . ?
C353 C354 1.475(11) . ?
C353 H35A 0.9800 . ?
C353 H35B 0.9800 . ?
C353 H35C 0.9800 . ?
C354 C355 1.374(11) . ?
C355 C356 1.352(12) . ?
C355 H355 0.9500 . ?
C356 C357 1.425(11) . ?
C356 H356 0.9500 . ?
C357 C358 1.355(11) . ?
C357 H357 0.9500 . ?
C358 C359 1.473(10) . ?
C359 H359 0.9500 . ?
C360 C361 1.367(10) . ?
C360 C365 1.384(10) . ?
C361 C362 1.373(8) . ?
C361 H361 0.9500 . ?
C362 C363 1.412(9) . ?
C362 H362 0.9500 . ?
C363 C364 1.365(10) . ?
C364 C365 1.388(9) . ?
C364 H364 0.9500 . ?
C365 H365 0.9500 . ?
C366 C380 1.354(10) . ?
C366 C367 1.433(10) . ?
C367 C382 1.376(10) . ?
C367 C368 1.448(9) . ?
C368 C369 1.376(10) . ?
C368 H368 0.9500 . ?
C369 C370 1.415(11) . ?
C370 C383 1.372(9) . ?
C370 C371 1.453(10) . ?
C371 C372 1.386(11) . ?
C371 H371 0.9500 . ?
C372 C373 1.448(10) . ?
C373 C384 1.372(10) . ?
C373 C374 1.451(11) . ?
C374 C375 1.395(11) . ?
C374 H374 0.9500 . ?
C375 C376 1.454(11) . ?
C376 C385 1.377(10) . ?
C376 C377 1.453(11) . ?
C377 C378 1.351(12) . ?
C377 H377 0.9500 . ?
C378 C379 1.454(11) . ?
C379 C381 1.415(10) . ?
C379 C380 1.418(11) . ?
C380 H380 0.9500 . ?
C381 C385 1.379(10) . ?
C381 C382 1.405(9) . ?
C382 C383 1.419(9) . ?
C383 C384 1.429(10) . ?
C384 C385 1.457(9) . ?
B1 F4 1.351(13) . ?
B1 F2 1.359(13) . ?
B1 F1 1.390(13) . ?
B1 F3 1.408(13) . ?
B2 F8 1.344(8) . ?
B2 F7' 1.360(9) . ?
B2 F6' 1.365(9) . ?
B2 F6 1.369(8) . ?
B2 F5' 1.370(9) . ?
B2 F7 1.376(9) . ?
B2 F8' 1.386(9) . ?
B2 F5 1.390(8) . ?
B3 F9 1.24(3) . ?
B3 F12 1.36(3) . ?
B3 F11 1.37(3) . ?
B3 F10 1.43(3) . ?
B4 F15 1.24(3) . ?
B4 F16 1.36(2) . ?
B4 F13 1.38(3) . ?
B4 F14 1.39(3) . ?
B5 F17 1.312(18) . ?
B5 F17' 1.316(8) . ?
B5 F18' 1.345(9) . ?
B5 F19' 1.365(8) . ?
B5 F20 1.365(8) . ?
B5 F19 1.420(14) . ?
B5 F18 1.473(15) . ?
B5 F20' 1.534(15) . ?
B6 F22 1.359(9) . ?
B6 F23 1.370(8) . ?
B6 F21 1.380(9) . ?
B6 F24 1.390(9) . ?
B7 F28 1.308(8) . ?
B7 F28' 1.335(9) . ?
B7 F26' 1.348(9) . ?
B7 F25 1.357(9) . ?
B7 F27' 1.359(9) . ?
B7 F26 1.377(9) . ?
B7 F27 1.425(8) . ?
B7 F25' 1.438(9) . ?
B8 F32 1.338(15) . ?
B8 F30 1.350(13) . ?
B8 F29 1.386(12) . ?
B8 F31 1.393(14) . ?
B9 F36 1.359(10) . ?
B9 F36' 1.361(9) . ?
B9 F33' 1.363(9) . ?
B9 F35 1.372(10) . ?
B9 F33 1.379(10) . ?
B9 F35' 1.380(9) . ?
B9 F34 1.386(10) . ?
B9 F34' 1.396(10) . ?
B10 F40' 1.283(18) . ?
B10 F37 1.291(14) . ?
B10 F39' 1.322(17) . ?
B10 F38' 1.409(19) . ?
B10 F39 1.423(15) . ?
B10 F40 1.425(16) . ?
B10 F38 1.439(15) . ?
B10 F37' 1.516(19) . ?
B11 F41 1.362(14) . ?
B11 F42 1.387(18) . ?
B11 F44 1.388(17) . ?
B11 F43 1.418(14) . ?
O2S C56S 1.335(15) . ?
O2S C55S 1.393(14) . ?
C54S C55S 1.477(18) . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
C55S H55A 0.9900 . ?
C55S H55B 0.9900 . ?
C56S C57S 1.390(18) . ?
C56S H56A 0.9900 . ?
C56S H56B 0.9900 . ?
C57S H57A 0.9800 . ?
C57S H57B 0.9800 . ?
C57S H57C 0.9800 . ?
O3S C60S 1.44(2) . ?
O3S C59S 1.47(2) . ?
C58S C59S 1.52(3) . ?
C58S H58A 0.9800 . ?
C58S H58B 0.9800 . ?
C58S H58C 0.9800 . ?
C59S H59A 0.9900 . ?
C59S H59B 0.9900 . ?
C60S C61S 1.42(3) . ?
C60S H60A 0.9900 . ?
C60S H60B 0.9900 . ?
C61S H61A 0.9800 . ?
C61S H61B 0.9800 . ?
C61S H61C 0.9800 . ?
O4S C63S 1.415(16) . ?
O4S C64S 1.43(2) . ?
C62S C63S 1.489(19) . ?
C62S H62A 0.9800 . ?
C62S H62B 0.9800 . ?
C62S H62C 0.9800 . ?
C63S H63A 0.9900 . ?
C63S H63B 0.9900 . ?
C64S C65S 1.51(3) . ?
C64S H64A 0.9900 . ?
C64S H64B 0.9900 . ?
C65S H65A 0.9800 . ?
C65S H65B 0.9800 . ?
C65S H65C 0.9800 . ?
O1S C52S 1.45(3) . ?
O1S C51S 1.46(3) . ?
C50S C51S 1.46(4) . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9800 . ?
C52S C53S 1.37(4) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C53S H53D 0.9800 . ?
C53S H53E 0.9800 . ?
C53S H53F 0.9800 . ?
O6S C84S 1.26(3) . ?
O6S C82S 1.38(3) . ?
C82S C83S 1.50(4) . ?
C82S H82A 0.9900 . ?
C82S H82B 0.9900 . ?
C83S H83A 0.9800 . ?
C83S H83B 0.9800 . ?
C83S H83C 0.9800 . ?
C85S C84S 1.48(4) . ?
C85S H85A 0.9800 . ?
C85S H85B 0.9800 . ?
C85S H85C 0.9800 . ?
C84S H84A 0.9900 . ?
C84S H84B 0.9900 . ?
N1S C1S 1.146(14) . ?
C1S C2S 1.463(14) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1A C1A 1.187(18) . ?
C1A C2A 1.471(18) . ?
N2S C3S 1.184(12) . ?
C3S C4S 1.386(13) . ?
N3S C5S 1.108(9) . ?
C5S C6S 1.444(11) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.174(18) . ?
C7S C8S 1.487(18) . ?
C8S H8S1 0.9600 . ?
C8S H8S2 0.9600 . ?
C8S H8S3 0.9600 . ?
N5S C9S 1.159(12) . ?
C9S C10S 1.467(13) . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
N6S C11S 1.185(13) . ?
C11S C12S 1.430(14) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
N7S C13S 1.176(15) . ?
C13S C14S 1.475(17) . ?
N8S C15S 1.188(17) . ?
C16S C15S 1.462(17) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
N8A C15A 1.178(17) . ?
C16A C15A 1.452(17) . ?
N9S C17S 1.128(15) . ?
C17S C18S 1.429(15) . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
C18A C17A 1.476(19) . ?
C17A N9A 1.19(2) . ?
N10S C19S 1.156(14) . ?
C19S C20S 1.441(15) . ?
C20S H20D 0.9800 . ?
C20S H20E 0.9800 . ?
C20S H20F 0.9800 . ?
N11S C21S 1.157(9) . ?
C21S C22S 1.455(10) . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
N12S C23S 1.149(14) . ?
C23S C24S 1.472(15) . ?
C24S H24D 0.9800 . ?
C24S H24E 0.9800 . ?
C24S H24F 0.9800 . ?
N12A C23A 1.165(17) . ?
C23A C24A 1.474(17) . ?
C24A H24G 0.9800 . ?
C24A H24H 0.9800 . ?
C24A H24I 0.9800 . ?
N13S C25S 1.160(14) . ?
C25S C26S 1.409(14) . ?
C26S H26A 0.9800 . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
N14S C27S 1.171(19) . ?
C27S C28S 1.465(19) . ?
C28S H28A 0.9600 . ?
C28S H28B 0.9600 . ?
C28S H28C 0.9600 . ?
N15S C29S 1.173(14) . ?
C29S C30S 1.460(15) . ?
C30S H30D 0.9800 . ?
C30S H30E 0.9800 . ?
C30S H30F 0.9800 . ?
N14A C27A 1.166(19) . ?
C28A C27A 1.461(19) . ?
N15A C29A 1.175(18) . ?
C30A C29A 1.456(18) . ?
C30A H30G 0.9600 . ?
C30A H30H 0.9600 . ?
C30A H30I 0.9600 . ?
N16S C31S 1.150(15) . ?
C31S C32S 1.477(15) . ?
C32S H32D 0.9800 . ?
C32S H32E 0.9800 . ?
C32S H32F 0.9800 . ?
N17S C33S 1.156(17) . ?
C33S C34S 1.447(16) . ?
C34S H34D 0.9800 . ?
C34S H34E 0.9800 . ?
C34S H34F 0.9800 . ?
N17A C33A 1.181(18) . ?
C33A C34A 1.450(18) . ?
C34A H34G 0.9800 . ?
C34A H34H 0.9800 . ?
C34A H34I 0.9800 . ?
N18S C35S 1.188(16) . ?
C35S C36S 1.469(17) . ?
N18A C35A 1.178(18) . ?
C35A C36A 1.446(18) . ?
N19S C37S 1.207(16) . ?
C37S C38S 1.415(16) . ?
C38S H38A 0.9800 . ?
C38S H38B 0.9800 . ?
C38S H38C 0.9800 . ?
N19A C37A 1.164(18) . ?
C37A C38A 1.468(18) . ?
N20S C39S 1.245(17) . ?
C39S C40S 1.466(16) . ?
N21S C41S 1.179(17) . ?
C41S C42S 1.447(17) . ?
C42S H42A 0.9800 . ?
C42S H42B 0.9800 . ?
C42S H42C 0.9800 . ?
N22S C43S 1.216(18) . ?
C43S C44S 1.475(18) . ?
O5S C72S 1.27(2) . ?
O5S C74S 1.43(2) . ?
C74S C75S 1.48(3) . ?
C74S H74A 0.9900 . ?
C74S H74B 0.9900 . ?
C75S H75A 0.9800 . ?
C75S H75B 0.9800 . ?
C75S H75C 0.9800 . ?
C73S C72S 1.30(3) . ?
C73S H73A 0.9800 . ?
C73S H73B 0.9800 . ?
C73S H73C 0.9800 . ?
C72S H72A 0.9900 . ?
C72S H72B 0.9900 . ?
C48S C47S 1.445(16) . ?
C47S N24S 1.165(16) . ?
C43A N22A 1.187(17) . ?
C43A C44A 1.455(17) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
N22B C43B 1.171(19) . ?
C44B C43B 1.482(19) . ?
N25A C49A 1.159(15) . ?
C50A C49A 1.450(16) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A N26A 1.183(19) . ?
C51A C52A 1.479(19) . ?
N23S C45S 1.155(17) . ?
C46S C45S 1.469(18) . ?
N23A C45A 1.136(17) . ?
C45A C46A 1.463(17) . ?
N27A C53A 1.184(19) . ?
C53A C54A 1.478(19) . ?
C54B C53B 1.468(19) . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
N27B C53B 1.177(19) . ?
N28B C55B 1.159(17) . ?
C55B C56B 1.465(17) . ?
C56B H56F 0.9800 . ?
C56B H56G 0.9800 . ?
C56B H56H 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 2.0(9) . . . . ?
Cu1 N1 C2 C3 178.4(5) . . . . ?
C6 N1 C2 C1 -177.5(6) . . . . ?
Cu1 N1 C2 C1 -1.0(9) . . . . ?
N1 C2 C3 C4 -1.6(12) . . . . ?
C1 C2 C3 C4 177.7(8) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C3 C4 C5 C6 1.8(12) . . . . ?
C2 N1 C6 C5 -0.4(9) . . . . ?
Cu1 N1 C6 C5 -177.5(5) . . . . ?
C2 N1 C6 C7 -179.5(5) . . . . ?
Cu1 N1 C6 C7 3.4(6) . . . . ?
C4 C5 C6 N1 -1.4(10) . . . . ?
C4 C5 C6 C7 177.6(7) . . . . ?
C8 N2 C7 C6 -177.1(5) . . . . ?
Cu1 N2 C7 C6 -6.7(7) . . . . ?
N1 C6 C7 N2 2.3(8) . . . . ?
C5 C6 C7 N2 -176.9(6) . . . . ?
C7 N2 C8 C13 -131.9(6) . . . . ?
Cu1 N2 C8 C13 59.0(6) . . . . ?
C7 N2 C8 C9 53.0(8) . . . . ?
Cu1 N2 C8 C9 -116.2(5) . . . . ?
C13 C8 C9 C10 -0.7(9) . . . . ?
N2 C8 C9 C10 174.4(5) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 S1 179.5(5) . . . . ?
C66 S1 C11 C10 30.7(6) . . . . ?
C66 S1 C11 C12 -151.1(4) . . . . ?
C10 C11 C12 C13 -2.4(8) . . . . ?
S1 C11 C12 C13 179.2(4) . . . . ?
C9 C8 C13 C12 -0.4(9) . . . . ?
N2 C8 C13 C12 -175.7(5) . . . . ?
C11 C12 C13 C8 2.0(9) . . . . ?
C19 N3 C15 C16 -1.6(9) . . . . ?
Cu2 N3 C15 C16 171.3(5) . . . . ?
C19 N3 C15 C14 179.1(5) . . . . ?
Cu2 N3 C15 C14 -8.0(8) . . . . ?
N3 C15 C16 C17 0.5(10) . . . . ?
C14 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 0.8(10) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C15 N3 C19 C18 1.4(8) . . . . ?
Cu2 N3 C19 C18 -172.5(5) . . . . ?
C15 N3 C19 C20 -178.5(5) . . . . ?
Cu2 N3 C19 C20 7.5(6) . . . . ?
C17 C18 C19 N3 -0.2(9) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
C21 N4 C20 C19 -177.4(5) . . . . ?
Cu2 N4 C20 C19 -7.9(6) . . . . ?
N3 C19 C20 N4 0.3(8) . . . . ?
C18 C19 C20 N4 -179.6(5) . . . . ?
C20 N4 C21 C26 -133.7(6) . . . . ?
Cu2 N4 C21 C26 58.4(7) . . . . ?
C20 N4 C21 C22 49.3(8) . . . . ?
Cu2 N4 C21 C22 -118.6(5) . . . . ?
C26 C21 C22 C23 -1.2(9) . . . . ?
N4 C21 C22 C23 175.7(5) . . . . ?
C21 C22 C23 C24 1.6(9) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C22 C23 C24 S2 178.3(5) . . . . ?
C69 S2 C24 C23 31.9(6) . . . . ?
C69 S2 C24 C25 -149.4(5) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
S2 C24 C25 C26 179.9(5) . . . . ?
C22 C21 C26 C25 -0.5(9) . . . . ?
N4 C21 C26 C25 -177.5(5) . . . . ?
C24 C25 C26 C21 1.8(9) . . . . ?
C32 N5 C28 C29 -3.4(10) . . . . ?
Cu3 N5 C28 C29 169.6(6) . . . . ?
C32 N5 C28 C27 177.6(7) . . . . ?
Cu3 N5 C28 C27 -9.4(11) . . . . ?
N5 C28 C29 C30 1.7(13) . . . . ?
C27 C28 C29 C30 -179.4(8) . . . . ?
C28 C29 C30 C31 0.9(12) . . . . ?
C29 C30 C31 C32 -1.5(11) . . . . ?
C30 C31 C32 N5 -0.3(10) . . . . ?
C30 C31 C32 C33 178.6(6) . . . . ?
C28 N5 C32 C31 2.8(9) . . . . ?
Cu3 N5 C32 C31 -171.5(5) . . . . ?
C28 N5 C32 C33 -176.3(6) . . . . ?
Cu3 N5 C32 C33 9.4(6) . . . . ?
C34 N6 C33 C32 179.9(5) . . . . ?
Cu3 N6 C33 C32 -8.8(7) . . . . ?
C31 C32 C33 N6 -179.4(6) . . . . ?
N5 C32 C33 N6 -0.4(8) . . . . ?
C33 N6 C34 C39 -133.6(6) . . . . ?
Cu3 N6 C34 C39 56.6(7) . . . . ?
C33 N6 C34 C35 51.7(8) . . . . ?
Cu3 N6 C34 C35 -118.1(6) . . . . ?
C39 C34 C35 C36 2.9(9) . . . . ?
N6 C34 C35 C36 177.5(6) . . . . ?
C34 C35 C36 C37 -0.8(9) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
C35 C36 C37 S3 179.0(5) . . . . ?
C72 S3 C37 C36 29.6(6) . . . . ?
C72 S3 C37 C38 -151.5(5) . . . . ?
C36 C37 C38 C39 -1.7(9) . . . . ?
S3 C37 C38 C39 179.4(5) . . . . ?
C37 C38 C39 C34 3.9(9) . . . . ?
C35 C34 C39 C38 -4.5(9) . . . . ?
N6 C34 C39 C38 -179.2(5) . . . . ?
C45 N7 C41 C42 1.6(9) . . . . ?
Cu4 N7 C41 C42 174.1(5) . . . . ?
C45 N7 C41 C40 178.5(6) . . . . ?
Cu4 N7 C41 C40 -9.0(9) . . . . ?
N7 C41 C42 C43 -3.7(12) . . . . ?
C40 C41 C42 C43 179.8(8) . . . . ?
C41 C42 C43 C44 2.3(12) . . . . ?
C42 C43 C44 C45 0.8(11) . . . . ?
C43 C44 C45 N7 -2.9(10) . . . . ?
C43 C44 C45 C46 175.9(6) . . . . ?
C41 N7 C45 C44 1.7(9) . . . . ?
Cu4 N7 C45 C44 -172.1(5) . . . . ?
C41 N7 C45 C46 -177.2(5) . . . . ?
Cu4 N7 C45 C46 9.1(6) . . . . ?
C47 N8 C46 C45 -179.3(5) . . . . ?
Cu4 N8 C46 C45 -6.8(6) . . . . ?
C44 C45 C46 N8 179.6(6) . . . . ?
N7 C45 C46 N8 -1.5(8) . . . . ?
C46 N8 C47 C52 -126.9(6) . . . . ?
Cu4 N8 C47 C52 61.8(6) . . . . ?
C46 N8 C47 C48 56.2(7) . . . . ?
Cu4 N8 C47 C48 -115.1(5) . . . . ?
C52 C47 C48 C49 1.4(9) . . . . ?
N8 C47 C48 C49 178.3(5) . . . . ?
C47 C48 C49 C50 -1.7(9) . . . . ?
C48 C49 C50 C51 1.8(8) . . . . ?
C48 C49 C50 S4 -179.5(4) . . . . ?
C75 S4 C50 C51 -152.2(4) . . . . ?
C75 S4 C50 C49 29.1(6) . . . . ?
C49 C50 C51 C52 -1.6(8) . . . . ?
S4 C50 C51 C52 179.6(4) . . . . ?
C50 C51 C52 C47 1.3(8) . . . . ?
C48 C47 C52 C51 -1.2(8) . . . . ?
N8 C47 C52 C51 -178.2(5) . . . . ?
C58 N9 C54 C55 -2.9(10) . . . . ?
Cu5 N9 C54 C55 173.7(5) . . . . ?
C58 N9 C54 C53 178.4(6) . . . . ?
Cu5 N9 C54 C53 -5.0(10) . . . . ?
N9 C54 C55 C56 2.6(12) . . . . ?
C53 C54 C55 C56 -178.7(8) . . . . ?
C54 C55 C56 C57 0.0(12) . . . . ?
C55 C56 C57 C58 -2.3(12) . . . . ?
C56 C57 C58 N9 2.1(11) . . . . ?
C56 C57 C58 C59 -178.8(6) . . . . ?
C54 N9 C58 C57 0.5(10) . . . . ?
Cu5 N9 C58 C57 -176.7(5) . . . . ?
C54 N9 C58 C59 -178.7(6) . . . . ?
Cu5 N9 C58 C59 4.1(6) . . . . ?
C60 N10 C59 C58 -177.9(5) . . . . ?
Cu5 N10 C59 C58 -4.7(7) . . . . ?
C57 C58 C59 N10 -178.8(6) . . . . ?
N9 C58 C59 N10 0.4(8) . . . . ?
C59 N10 C60 C61 -125.7(6) . . . . ?
Cu5 N10 C60 C61 62.1(6) . . . . ?
C59 N10 C60 C65 58.4(7) . . . . ?
Cu5 N10 C60 C65 -113.7(5) . . . . ?
C65 C60 C61 C62 -1.0(8) . . . . ?
N10 C60 C61 C62 -176.9(5) . . . . ?
C60 C61 C62 C63 3.3(8) . . . . ?
C61 C62 C63 C64 -4.4(8) . . . . ?
C61 C62 C63 S5 178.1(4) . . . . ?
C78 S5 C63 C64 29.4(6) . . . . ?
C78 S5 C63 C62 -153.2(4) . . . . ?
C62 C63 C64 C65 3.1(8) . . . . ?
S5 C63 C64 C65 -179.6(4) . . . . ?
C63 C64 C65 C60 -0.8(8) . . . . ?
C61 C60 C65 C64 -0.3(8) . . . . ?
N10 C60 C65 C64 175.5(5) . . . . ?
C11 S1 C66 C80 -79.5(5) . . . . ?
C11 S1 C66 C67 112.6(4) . . . . ?
C80 C66 C67 C68 -0.1(8) . . . . ?
S1 C66 C67 C68 167.7(4) . . . . ?
C66 C67 C68 C82 9.0(7) . . . . ?
C66 C67 C68 C69 -155.5(6) . . . . ?
C67 C68 C69 C70 154.7(6) . . . . ?
C82 C68 C69 C70 -10.2(7) . . . . ?
C67 C68 C69 S2 -12.3(8) . . . . ?
C82 C68 C69 S2 -177.2(4) . . . . ?
C24 S2 C69 C68 -81.5(5) . . . . ?
C24 S2 C69 C70 110.8(4) . . . . ?
C68 C69 C70 C71 1.6(8) . . . . ?
S2 C69 C70 C71 168.8(4) . . . . ?
C69 C70 C71 C72 -155.8(6) . . . . ?
C69 C70 C71 C83 7.8(7) . . . . ?
C70 C71 C72 C73 155.0(6) . . . . ?
C83 C71 C72 C73 -8.8(8) . . . . ?
C70 C71 C72 S3 -13.2(8) . . . . ?
C83 C71 C72 S3 -176.9(4) . . . . ?
C37 S3 C72 C71 -83.8(5) . . . . ?
C37 S3 C72 C73 107.4(4) . . . . ?
C71 C72 C73 C74 -0.6(8) . . . . ?
S3 C72 C73 C74 168.0(4) . . . . ?
C72 C73 C74 C84 9.6(7) . . . . ?
C72 C73 C74 C75 -155.7(5) . . . . ?
C84 C74 C75 C76 -8.8(7) . . . . ?
C73 C74 C75 C76 156.9(5) . . . . ?
C84 C74 C75 S4 -175.7(4) . . . . ?
C73 C74 C75 S4 -10.0(8) . . . . ?
C50 S4 C75 C76 108.1(4) . . . . ?
C50 S4 C75 C74 -84.7(5) . . . . ?
C74 C75 C76 C77 0.8(8) . . . . ?
S4 C75 C76 C77 167.9(4) . . . . ?
C75 C76 C77 C85 8.0(8) . . . . ?
C75 C76 C77 C78 -155.8(5) . . . . ?
C85 C77 C78 C79 -9.0(7) . . . . ?
C76 C77 C78 C79 154.9(6) . . . . ?
C85 C77 C78 S5 -175.6(4) . . . . ?
C76 C77 C78 S5 -11.6(8) . . . . ?
C63 S5 C78 C77 -81.6(5) . . . . ?
C63 S5 C78 C79 111.2(4) . . . . ?
C77 C78 C79 C80 -0.3(8) . . . . ?
S5 C78 C79 C80 166.7(4) . . . . ?
C67 C66 C80 C81 -8.7(7) . . . . ?
S1 C66 C80 C81 -176.1(4) . . . . ?
C67 C66 C80 C79 155.8(5) . . . . ?
S1 C66 C80 C79 -11.6(8) . . . . ?
C78 C79 C80 C81 8.6(7) . . . . ?
C78 C79 C80 C66 -155.8(6) . . . . ?
C66 C80 C81 C82 9.0(7) . . . . ?
C79 C80 C81 C82 -157.6(5) . . . . ?
C66 C80 C81 C85 158.7(5) . . . . ?
C79 C80 C81 C85 -7.9(7) . . . . ?
C80 C81 C82 C83 152.8(5) . . . . ?
C85 C81 C82 C83 -0.7(6) . . . . ?
C80 C81 C82 C68 -0.1(8) . . . . ?
C85 C81 C82 C68 -153.6(5) . . . . ?
C67 C68 C82 C83 -157.4(5) . . . . ?
C69 C68 C82 C83 10.0(7) . . . . ?
C67 C68 C82 C81 -8.9(7) . . . . ?
C69 C68 C82 C81 158.4(5) . . . . ?
C81 C82 C83 C84 -0.2(6) . . . . ?
C68 C82 C83 C84 151.4(5) . . . . ?
C81 C82 C83 C71 -152.5(5) . . . . ?
C68 C82 C83 C71 -0.9(8) . . . . ?
C70 C71 C83 C82 -8.2(7) . . . . ?
C72 C71 C83 C82 157.9(5) . . . . ?
C70 C71 C83 C84 -156.4(5) . . . . ?
C72 C71 C83 C84 9.7(7) . . . . ?
C73 C74 C84 C85 -158.7(5) . . . . ?
C75 C74 C84 C85 8.5(7) . . . . ?
C73 C74 C84 C83 -8.9(7) . . . . ?
C75 C74 C84 C83 158.3(5) . . . . ?
C82 C83 C84 C74 -153.0(5) . . . . ?
C71 C83 C84 C74 -1.1(8) . . . . ?
C82 C83 C84 C85 1.1(6) . . . . ?
C71 C83 C84 C85 153.0(5) . . . . ?
C76 C77 C85 C84 -8.8(8) . . . . ?
C78 C77 C85 C84 156.9(5) . . . . ?
C76 C77 C85 C81 -155.7(5) . . . . ?
C78 C77 C85 C81 10.1(8) . . . . ?
C74 C84 C85 C77 0.3(8) . . . . ?
C83 C84 C85 C77 -152.8(5) . . . . ?
C74 C84 C85 C81 151.6(5) . . . . ?
C83 C84 C85 C81 -1.5(5) . . . . ?
C80 C81 C85 C77 -1.7(8) . . . . ?
C82 C81 C85 C77 152.6(5) . . . . ?
C80 C81 C85 C84 -152.8(5) . . . . ?
C82 C81 C85 C84 1.4(6) . . . . ?
C106 N11 C102 C103 0.1(8) . . . . ?
Cu1 N11 C102 C103 175.5(4) . . . . ?
C106 N11 C102 C101 179.7(5) . . . . ?
Cu1 N11 C102 C101 -5.0(7) . . . . ?
N11 C102 C103 C104 0.9(9) . . . . ?
C101 C102 C103 C104 -178.6(6) . . . . ?
C102 C103 C104 C105 -0.7(9) . . . . ?
C103 C104 C105 C106 -0.4(8) . . . . ?
C102 N11 C106 C105 -1.3(8) . . . . ?
Cu1 N11 C106 C105 -177.4(4) . . . . ?
C102 N11 C106 C107 177.3(5) . . . . ?
Cu1 N11 C106 C107 1.2(6) . . . . ?
C104 C105 C106 N11 1.5(8) . . . . ?
C104 C105 C106 C107 -177.1(5) . . . . ?
C108 N12 C107 C106 179.3(5) . . . . ?
Cu1 N12 C107 C106 4.2(6) . . . . ?
N11 C106 C107 N12 -3.8(8) . . . . ?
C105 C106 C107 N12 174.9(5) . . . . ?
C107 N12 C108 C113 -21.5(8) . . . . ?
Cu1 N12 C108 C113 152.7(4) . . . . ?
C107 N12 C108 C109 160.1(5) . . . . ?
Cu1 N12 C108 C109 -25.8(7) . . . . ?
C113 C108 C109 C110 1.0(8) . . . . ?
N12 C108 C109 C110 179.6(5) . . . . ?
C108 C109 C110 C111 0.7(9) . . . . ?
C109 C110 C111 C112 -1.0(8) . . . . ?
C109 C110 C111 S6 -172.8(4) . . . . ?
C169 S6 C111 C110 -55.5(5) . . . . ?
C169 S6 C111 C112 132.6(4) . . . . ?
C110 C111 C112 C113 -0.3(8) . . . . ?
S6 C111 C112 C113 172.0(4) . . . . ?
C111 C112 C113 C108 2.0(9) . . . . ?
C109 C108 C113 C112 -2.3(8) . . . . ?
N12 C108 C113 C112 179.2(5) . . . . ?
C119 N13 C115 C116 -0.9(8) . . . . ?
Cu2 N13 C115 C116 174.7(4) . . . . ?
C119 N13 C115 C114 177.6(6) . . . . ?
Cu2 N13 C115 C114 -6.7(8) . . . . ?
N13 C115 C116 C117 -1.6(9) . . . . ?
C114 C115 C116 C117 179.9(7) . . . . ?
C115 C116 C117 C118 3.4(10) . . . . ?
C116 C117 C118 C119 -2.7(9) . . . . ?
C115 N13 C119 C118 1.6(8) . . . . ?
Cu2 N13 C119 C118 -174.7(5) . . . . ?
C115 N13 C119 C120 179.4(5) . . . . ?
Cu2 N13 C119 C120 3.1(6) . . . . ?
C117 C118 C119 N13 0.2(9) . . . . ?
C117 C118 C119 C120 -177.5(5) . . . . ?
C121 N14 C120 C119 180.0(5) . . . . ?
Cu2 N14 C120 C119 2.6(6) . . . . ?
N13 C119 C120 N14 -4.0(7) . . . . ?
C118 C119 C120 N14 173.8(5) . . . . ?
C120 N14 C121 C126 -27.9(8) . . . . ?
Cu2 N14 C121 C126 148.9(5) . . . . ?
C120 N14 C121 C122 154.2(5) . . . . ?
Cu2 N14 C121 C122 -29.1(7) . . . . ?
C126 C121 C122 C123 2.0(8) . . . . ?
N14 C121 C122 C123 -179.9(5) . . . . ?
C121 C122 C123 C124 -1.5(8) . . . . ?
C122 C123 C124 C125 0.2(8) . . . . ?
C122 C123 C124 S7 -172.1(4) . . . . ?
C166 S7 C124 C123 -51.7(5) . . . . ?
C166 S7 C124 C125 135.8(5) . . . . ?
C123 C124 C125 C126 0.5(9) . . . . ?
S7 C124 C125 C126 173.3(5) . . . . ?
C122 C121 C126 C125 -1.3(10) . . . . ?
N14 C121 C126 C125 -179.2(6) . . . . ?
C124 C125 C126 C121 0.0(10) . . . . ?
C132 N15 C128 C129 -1.7(8) . . . . ?
Cu3 N15 C128 C129 176.5(4) . . . . ?
C132 N15 C128 C127 178.8(5) . . . . ?
Cu3 N15 C128 C127 -3.0(8) . . . . ?
N15 C128 C129 C130 0.6(10) . . . . ?
C127 C128 C129 C130 180.0(6) . . . . ?
C128 C129 C130 C131 0.8(10) . . . . ?
C129 C130 C131 C132 -0.9(9) . . . . ?
C128 N15 C132 C131 1.6(8) . . . . ?
Cu3 N15 C132 C131 -176.9(5) . . . . ?
C128 N15 C132 C133 179.3(5) . . . . ?
Cu3 N15 C132 C133 0.8(6) . . . . ?
C130 C131 C132 N15 -0.3(9) . . . . ?
C130 C131 C132 C133 -177.8(6) . . . . ?
C134 N16 C133 C132 -179.1(5) . . . . ?
Cu3 N16 C133 C132 2.5(6) . . . . ?
N15 C132 C133 N16 -2.3(8) . . . . ?
C131 C132 C133 N16 175.4(6) . . . . ?
C133 N16 C134 C139 -22.7(9) . . . . ?
Cu3 N16 C134 C139 155.5(5) . . . . ?
C133 N16 C134 C135 158.4(6) . . . . ?
Cu3 N16 C134 C135 -23.4(8) . . . . ?
C139 C134 C135 C136 -0.1(10) . . . . ?
N16 C134 C135 C136 178.9(6) . . . . ?
C134 C135 C136 C137 -0.2(10) . . . . ?
C135 C136 C137 C138 1.3(10) . . . . ?
C135 C136 C137 S8 -173.7(5) . . . . ?
C178 S8 C137 C136 -53.5(6) . . . . ?
C178 S8 C137 C138 131.4(6) . . . . ?
C136 C137 C138 C139 -2.1(11) . . . . ?
S8 C137 C138 C139 173.1(6) . . . . ?
C135 C134 C139 C138 -0.7(10) . . . . ?
N16 C134 C139 C138 -179.6(6) . . . . ?
C137 C138 C139 C134 1.9(11) . . . . ?
C145 N17 C141 C142 -0.8(9) . . . . ?
Cu4 N17 C141 C142 179.5(5) . . . . ?
C145 N17 C141 C140 -179.6(6) . . . . ?
Cu4 N17 C141 C140 0.6(8) . . . . ?
N17 C141 C142 C143 1.2(10) . . . . ?
C140 C141 C142 C143 180.0(7) . . . . ?
C141 C142 C143 C144 0.2(10) . . . . ?
C142 C143 C144 C145 -1.9(10) . . . . ?
C143 C144 C145 N17 2.4(10) . . . . ?
C143 C144 C145 C146 -179.6(6) . . . . ?
C141 N17 C145 C144 -1.1(9) . . . . ?
Cu4 N17 C145 C144 178.7(5) . . . . ?
C141 N17 C145 C146 -179.2(5) . . . . ?
Cu4 N17 C145 C146 0.6(6) . . . . ?
C147 N18 C146 C145 179.9(5) . . . . ?
Cu4 N18 C146 C145 1.8(7) . . . . ?
C144 C145 C146 N18 -179.8(6) . . . . ?
N17 C145 C146 N18 -1.7(9) . . . . ?
C146 N18 C147 C152 -16.2(10) . . . . ?
Cu4 N18 C147 C152 161.6(5) . . . . ?
C146 N18 C147 C148 164.3(6) . . . . ?
Cu4 N18 C147 C148 -17.9(8) . . . . ?
C152 C147 C148 C149 -0.6(10) . . . . ?
N18 C147 C148 C149 178.9(6) . . . . ?
C147 C148 C149 C150 0.3(10) . . . . ?
C148 C149 C150 C151 1.4(10) . . . . ?
C148 C149 C150 S9 -174.2(5) . . . . ?
C175 S9 C150 C151 125.9(6) . . . . ?
C175 S9 C150 C149 -58.6(6) . . . . ?
C149 C150 C151 C152 -3.0(11) . . . . ?
S9 C150 C151 C152 172.6(5) . . . . ?
C148 C147 C152 C151 -0.9(11) . . . . ?
N18 C147 C152 C151 179.6(6) . . . . ?
C150 C151 C152 C147 2.7(11) . . . . ?
C158 N19 C154 C155 -2.4(9) . . . . ?
Cu5 N19 C154 C155 179.2(5) . . . . ?
C158 N19 C154 C153 179.6(6) . . . . ?
Cu5 N19 C154 C153 1.2(8) . . . . ?
N19 C154 C155 C156 0.5(10) . . . . ?
C153 C154 C155 C156 178.5(6) . . . . ?
C154 C155 C156 C157 1.9(10) . . . . ?
C155 C156 C157 C158 -2.5(10) . . . . ?
C154 N19 C158 C157 1.8(9) . . . . ?
Cu5 N19 C158 C157 -179.5(5) . . . . ?
C154 N19 C158 C159 -179.9(5) . . . . ?
Cu5 N19 C158 C159 -1.3(7) . . . . ?
C156 C157 C158 N19 0.7(10) . . . . ?
C156 C157 C158 C159 -177.5(6) . . . . ?
C160 N20 C159 C158 -179.6(5) . . . . ?
Cu5 N20 C159 C158 3.1(7) . . . . ?
N19 C158 C159 N20 -1.3(9) . . . . ?
C157 C158 C159 N20 177.0(6) . . . . ?
C159 N20 C160 C165 164.4(6) . . . . ?
Cu5 N20 C160 C165 -18.8(8) . . . . ?
C159 N20 C160 C161 -19.0(9) . . . . ?
Cu5 N20 C160 C161 157.9(5) . . . . ?
C165 C160 C161 C162 -2.1(10) . . . . ?
N20 C160 C161 C162 -178.6(6) . . . . ?
C160 C161 C162 C163 3.1(10) . . . . ?
C161 C162 C163 C164 -3.1(10) . . . . ?
C161 C162 C163 S10 172.0(5) . . . . ?
C172 S10 C163 C164 -54.9(6) . . . . ?
C172 S10 C163 C162 130.2(5) . . . . ?
C162 C163 C164 C165 2.2(9) . . . . ?
S10 C163 C164 C165 -172.7(5) . . . . ?
C163 C164 C165 C160 -1.3(9) . . . . ?
C161 C160 C165 C164 1.2(10) . . . . ?
N20 C160 C165 C164 178.0(5) . . . . ?
C124 S7 C166 C167 105.4(4) . . . . ?
C124 S7 C166 C180 -88.7(5) . . . . ?
C180 C166 C167 C168 1.3(8) . . . . ?
S7 C166 C167 C168 166.8(4) . . . . ?
C166 C167 C168 C182 7.9(7) . . . . ?
C166 C167 C168 C169 -156.1(5) . . . . ?
C182 C168 C169 C170 -10.5(7) . . . . ?
C167 C168 C169 C170 153.4(5) . . . . ?
C182 C168 C169 S6 -176.1(4) . . . . ?
C167 C168 C169 S6 -12.2(7) . . . . ?
C111 S6 C169 C170 106.9(4) . . . . ?
C111 S6 C169 C168 -87.0(4) . . . . ?
C168 C169 C170 C171 0.9(8) . . . . ?
S6 C169 C170 C171 166.6(4) . . . . ?
C169 C170 C171 C183 9.0(7) . . . . ?
C169 C170 C171 C172 -153.4(5) . . . . ?
C183 C171 C172 C173 -7.3(7) . . . . ?
C170 C171 C172 C173 155.0(5) . . . . ?
C183 C171 C172 S10 -174.4(4) . . . . ?
C170 C171 C172 S10 -12.1(8) . . . . ?
C163 S10 C172 C173 108.7(5) . . . . ?
C163 S10 C172 C171 -83.7(5) . . . . ?
C171 C172 C173 C174 -0.5(8) . . . . ?
S10 C172 C173 C174 166.7(4) . . . . ?
C172 C173 C174 C184 8.5(8) . . . . ?
C172 C173 C174 C175 -155.3(6) . . . . ?
C184 C174 C175 C176 -8.5(7) . . . . ?
C173 C174 C175 C176 155.7(6) . . . . ?
C184 C174 C175 S9 -175.2(4) . . . . ?
C173 C174 C175 S9 -11.0(8) . . . . ?
C150 S9 C175 C176 106.9(5) . . . . ?
C150 S9 C175 C174 -85.8(5) . . . . ?
C174 C175 C176 C177 -2.0(8) . . . . ?
S9 C175 C176 C177 164.9(4) . . . . ?
C175 C176 C177 C185 10.9(7) . . . . ?
C175 C176 C177 C178 -151.8(6) . . . . ?
C185 C177 C178 C179 -7.9(7) . . . . ?
C176 C177 C178 C179 154.8(6) . . . . ?
C185 C177 C178 S8 -174.2(4) . . . . ?
C176 C177 C178 S8 -11.5(7) . . . . ?
C137 S8 C178 C179 104.8(5) . . . . ?
C137 S8 C178 C177 -88.3(5) . . . . ?
C177 C178 C179 C180 -1.2(8) . . . . ?
S8 C178 C179 C180 165.0(4) . . . . ?
C167 C166 C180 C181 -10.4(7) . . . . ?
S7 C166 C180 C181 -175.4(4) . . . . ?
C167 C166 C180 C179 155.3(5) . . . . ?
S7 C166 C180 C179 -9.8(8) . . . . ?
C178 C179 C180 C181 10.4(7) . . . . ?
C178 C179 C180 C166 -155.2(5) . . . . ?
C166 C180 C181 C182 10.5(7) . . . . ?
C179 C180 C181 C182 -157.2(5) . . . . ?
C166 C180 C181 C185 157.1(5) . . . . ?
C179 C180 C181 C185 -10.5(7) . . . . ?
C167 C168 C182 C183 -155.8(5) . . . . ?
C169 C168 C182 C183 10.5(7) . . . . ?
C167 C168 C182 C181 -8.0(7) . . . . ?
C169 C168 C182 C181 158.3(5) . . . . ?
C180 C181 C182 C168 -1.3(8) . . . . ?
C185 C181 C182 C168 -151.9(5) . . . . ?
C180 C181 C182 C183 150.2(5) . . . . ?
C185 C181 C182 C183 -0.4(5) . . . . ?
C170 C171 C183 C182 -9.1(7) . . . . ?
C172 C171 C183 C182 155.6(5) . . . . ?
C170 C171 C183 C184 -157.5(5) . . . . ?
C172 C171 C183 C184 7.3(7) . . . . ?
C168 C182 C183 C171 -0.6(8) . . . . ?
C181 C182 C183 C171 -152.2(5) . . . . ?
C168 C182 C183 C184 152.0(5) . . . . ?
C181 C182 C183 C184 0.4(5) . . . . ?
C173 C174 C184 C185 -156.1(5) . . . . ?
C175 C174 C184 C185 10.0(7) . . . . ?
C173 C174 C184 C183 -8.7(7) . . . . ?
C175 C174 C184 C183 157.5(5) . . . . ?
C171 C183 C184 C174 0.7(8) . . . . ?
C182 C183 C184 C174 -151.8(5) . . . . ?
C171 C183 C184 C185 152.2(5) . . . . ?
C182 C183 C184 C185 -0.2(5) . . . . ?
C176 C177 C185 C184 -9.6(7) . . . . ?
C178 C177 C185 C184 155.7(5) . . . . ?
C176 C177 C185 C181 -157.4(5) . . . . ?
C178 C177 C185 C181 7.9(7) . . . . ?
C174 C184 C185 C177 -1.1(8) . . . . ?
C183 C184 C185 C177 -152.0(5) . . . . ?
C174 C184 C185 C181 150.9(5) . . . . ?
C183 C184 C185 C181 0.0(5) . . . . ?
C180 C181 C185 C177 1.5(8) . . . . ?
C182 C181 C185 C177 152.5(5) . . . . ?
C180 C181 C185 C184 -150.7(5) . . . . ?
C182 C181 C185 C184 0.3(5) . . . . ?
C206 N21 C202 C203 -4.2(14) . . . . ?
Cu6 N21 C202 C203 169.7(7) . . . . ?
C206 N21 C202 C201 178.6(10) . . . . ?
Cu6 N21 C202 C201 -7.5(14) . . . . ?
N21 C202 C203 C204 5.4(16) . . . . ?
C201 C202 C203 C204 -177.5(12) . . . . ?
C202 C203 C204 C205 -4.1(17) . . . . ?
C203 C204 C205 C206 1.6(15) . . . . ?
C202 N21 C206 C205 1.9(13) . . . . ?
Cu6 N21 C206 C205 -173.0(7) . . . . ?
C202 N21 C206 C207 -179.3(7) . . . . ?
Cu6 N21 C206 C207 5.8(9) . . . . ?
C204 C205 C206 N21 -0.6(13) . . . . ?
C204 C205 C206 C207 -179.3(8) . . . . ?
C208 N22 C207 C206 -175.4(6) . . . . ?
Cu6 N22 C207 C206 -6.6(8) . . . . ?
N21 C206 C207 N22 0.7(11) . . . . ?
C205 C206 C207 N22 179.5(8) . . . . ?
C207 N22 C208 C213 52.5(10) . . . . ?
Cu6 N22 C208 C213 -114.1(7) . . . . ?
C207 N22 C208 C209 -131.1(8) . . . . ?
Cu6 N22 C208 C209 62.3(8) . . . . ?
C213 C208 C209 C210 -2.6(11) . . . . ?
N22 C208 C209 C210 -179.1(7) . . . . ?
C208 C209 C210 C211 2.8(11) . . . . ?
C209 C210 C211 C212 -2.8(10) . . . . ?
C209 C210 C211 S11 179.1(6) . . . . ?
C266 S11 C211 C210 -156.6(6) . . . . ?
C266 S11 C211 C212 25.4(7) . . . . ?
C210 C211 C212 C213 2.7(11) . . . . ?
S11 C211 C212 C213 -179.4(6) . . . . ?
C209 C208 C213 C212 2.5(12) . . . . ?
N22 C208 C213 C212 178.9(7) . . . . ?
C211 C212 C213 C208 -2.6(12) . . . . ?
C219 N23 C215 C216 0.5(18) . . . . ?
Cu7 N23 C215 C216 178.7(10) . . . . ?
C219 N23 C215 C214 175.6(11) . . . . ?
Cu7 N23 C215 C214 -6.2(16) . . . . ?
N23 C215 C216 C217 -1(2) . . . . ?
C214 C215 C216 C217 -176.0(15) . . . . ?
C215 C216 C217 C218 2(3) . . . . ?
C216 C217 C218 C219 -2(2) . . . . ?
C215 N23 C219 C218 -0.9(18) . . . . ?
Cu7 N23 C219 C218 -179.4(11) . . . . ?
C215 N23 C219 C220 173.4(10) . . . . ?
Cu7 N23 C219 C220 -5.1(12) . . . . ?
C217 C218 C219 N23 2(2) . . . . ?
C217 C218 C219 C220 -172.1(13) . . . . ?
C221 N24 C220 C219 -174.9(8) . . . . ?
Cu7 N24 C220 C219 -1.7(12) . . . . ?
N23 C219 C220 N24 4.6(15) . . . . ?
C218 C219 C220 N24 179.0(12) . . . . ?
C220 N24 C221 C226 -122.2(9) . . . . ?
Cu7 N24 C221 C226 65.6(9) . . . . ?
C220 N24 C221 C222 63.9(12) . . . . ?
Cu7 N24 C221 C222 -108.3(8) . . . . ?
C226 C221 C222 C223 2.4(12) . . . . ?
N24 C221 C222 C223 176.2(8) . . . . ?
C221 C222 C223 C224 -2.0(13) . . . . ?
C222 C223 C224 C225 3.1(12) . . . . ?
C222 C223 C224 S12 -176.9(7) . . . . ?
C269 S12 C224 C223 21.6(8) . . . . ?
C269 S12 C224 C225 -158.4(7) . . . . ?
C223 C224 C225 C226 -4.7(13) . . . . ?
S12 C224 C225 C226 175.4(7) . . . . ?
C224 C225 C226 C221 5.2(14) . . . . ?
C222 C221 C226 C225 -4.0(13) . . . . ?
N24 C221 C226 C225 -178.0(8) . . . . ?
C232 N25 C228 C229 1.8(13) . . . . ?
Cu8 N25 C228 C229 179.6(7) . . . . ?
C232 N25 C228 C227 178.9(9) . . . . ?
Cu8 N25 C228 C227 -3.3(13) . . . . ?
N25 C228 C229 C230 -1.7(17) . . . . ?
C227 C228 C229 C230 -178.5(12) . . . . ?
C228 C229 C230 C231 -2.6(18) . . . . ?
C229 C230 C231 C232 6.5(19) . . . . ?
C230 C231 C232 N25 -6.6(17) . . . . ?
C230 C231 C232 C233 178.2(10) . . . . ?
C228 N25 C232 C231 2.3(14) . . . . ?
Cu8 N25 C232 C231 -175.8(9) . . . . ?
C228 N25 C232 C233 177.9(8) . . . . ?
Cu8 N25 C232 C233 -0.2(10) . . . . ?
C234 N26 C233 C232 -177.6(7) . . . . ?
Cu8 N26 C233 C232 -3.5(10) . . . . ?
C231 C232 C233 N26 178.1(10) . . . . ?
N25 C232 C233 N26 2.5(12) . . . . ?
C233 N26 C234 C239 66.7(10) . . . . ?
Cu8 N26 C234 C239 -106.6(8) . . . . ?
C233 N26 C234 C235 -112.9(9) . . . . ?
Cu8 N26 C234 C235 73.8(8) . . . . ?
C239 C234 C235 C236 2.7(13) . . . . ?
N26 C234 C235 C236 -177.7(7) . . . . ?
C234 C235 C236 C237 0.3(13) . . . . ?
C235 C236 C237 C238 -1.8(13) . . . . ?
C235 C236 C237 S13 178.4(7) . . . . ?
C272 S13 C237 C236 -159.2(7) . . . . ?
C272 S13 C237 C238 21.0(9) . . . . ?
C236 C237 C238 C239 0.5(13) . . . . ?
S13 C237 C238 C239 -179.7(7) . . . . ?
C235 C234 C239 C238 -4.0(13) . . . . ?
N26 C234 C239 C238 176.4(7) . . . . ?
C237 C238 C239 C234 2.4(13) . . . . ?
C245 N27 C241 C242 2(2) . . . . ?
Cu9 N27 C241 C242 177.1(12) . . . . ?
C245 N27 C241 C240 -179.1(14) . . . . ?
Cu9 N27 C241 C240 -4(2) . . . . ?
N27 C241 C242 C243 0(3) . . . . ?
C240 C241 C242 C243 -179.5(18) . . . . ?
C241 C242 C243 C244 1(3) . . . . ?
C242 C243 C244 C245 -3(2) . . . . ?
C241 N27 C245 C244 -4.5(19) . . . . ?
Cu9 N27 C245 C244 179.4(10) . . . . ?
C241 N27 C245 C246 178.4(11) . . . . ?
Cu9 N27 C245 C246 2.4(12) . . . . ?
C243 C244 C245 N27 5.3(19) . . . . ?
C243 C244 C245 C246 -177.8(12) . . . . ?
C247 N28 C246 C245 -176.7(8) . . . . ?
Cu9 N28 C246 C245 -6.3(11) . . . . ?
N27 C245 C246 N28 2.7(14) . . . . ?
C244 C245 C246 N28 -174.6(10) . . . . ?
C246 N28 C247 C252 59.7(12) . . . . ?
Cu9 N28 C247 C252 -109.2(8) . . . . ?
C246 N28 C247 C248 -124.3(9) . . . . ?
Cu9 N28 C247 C248 66.9(10) . . . . ?
C252 C247 C248 C249 1.1(13) . . . . ?
N28 C247 C248 C249 -175.0(8) . . . . ?
C247 C248 C249 C250 -0.8(13) . . . . ?
C248 C249 C250 C251 -1.2(13) . . . . ?
C248 C249 C250 S14 179.6(7) . . . . ?
C275 S14 C250 C251 25.6(8) . . . . ?
C275 S14 C250 C249 -155.2(6) . . . . ?
C249 C250 C251 C252 2.9(12) . . . . ?
S14 C250 C251 C252 -178.0(6) . . . . ?
C248 C247 C252 C251 0.6(13) . . . . ?
N28 C247 C252 C251 176.6(8) . . . . ?
C250 C251 C252 C247 -2.6(13) . . . . ?
C258 N29 C254 C255 -3.4(12) . . . . ?
Cu10 N29 C254 C255 174.3(6) . . . . ?
C258 N29 C254 C253 176.2(8) . . . . ?
Cu10 N29 C254 C253 -6.0(12) . . . . ?
N29 C254 C255 C256 2.0(17) . . . . ?
C253 C254 C255 C256 -177.6(12) . . . . ?
C254 C255 C256 C257 0.1(19) . . . . ?
C255 C256 C257 C258 -0.6(17) . . . . ?
C254 N29 C258 C257 3.0(13) . . . . ?
Cu10 N29 C258 C257 -175.1(7) . . . . ?
C254 N29 C258 C259 -175.8(7) . . . . ?
Cu10 N29 C258 C259 6.1(9) . . . . ?
C256 C257 C258 N29 -0.9(15) . . . . ?
C256 C257 C258 C259 177.8(9) . . . . ?
C260 N30 C259 C258 -179.9(6) . . . . ?
Cu10 N30 C259 C258 -8.6(9) . . . . ?
N29 C258 C259 N30 1.6(11) . . . . ?
C257 C258 C259 N30 -177.3(8) . . . . ?
C259 N30 C260 C265 54.5(11) . . . . ?
Cu10 N30 C260 C265 -115.8(8) . . . . ?
C259 N30 C260 C261 -129.0(9) . . . . ?
Cu10 N30 C260 C261 60.7(9) . . . . ?
C265 C260 C261 C262 0.9(14) . . . . ?
N30 C260 C261 C262 -175.6(8) . . . . ?
C260 C261 C262 C263 -1.3(14) . . . . ?
C261 C262 C263 C264 2.8(13) . . . . ?
C261 C262 C263 S15 178.2(7) . . . . ?
C278 S15 C263 C264 21.2(9) . . . . ?
C278 S15 C263 C262 -153.8(7) . . . . ?
C262 C263 C264 C265 -4.0(14) . . . . ?
S15 C263 C264 C265 -178.8(7) . . . . ?
C263 C264 C265 C260 3.6(14) . . . . ?
C261 C260 C265 C264 -2.0(14) . . . . ?
N30 C260 C265 C264 174.4(8) . . . . ?
C211 S11 C266 C267 111.0(6) . . . . ?
C211 S11 C266 C280 -84.0(6) . . . . ?
C280 C266 C267 C268 2.4(10) . . . . ?
S11 C266 C267 C268 167.1(5) . . . . ?
C266 C267 C268 C282 8.1(9) . . . . ?
C266 C267 C268 C269 -157.1(7) . . . . ?
C282 C268 C269 C270 -10.6(9) . . . . ?
C267 C268 C269 C270 154.9(7) . . . . ?
C282 C268 C269 S12 -175.8(4) . . . . ?
C267 C268 C269 S12 -10.3(10) . . . . ?
C224 S12 C269 C270 116.2(6) . . . . ?
C224 S12 C269 C268 -77.8(6) . . . . ?
C268 C269 C270 C271 0.8(10) . . . . ?
S12 C269 C270 C271 166.2(5) . . . . ?
C269 C270 C271 C272 -156.8(7) . . . . ?
C269 C270 C271 C283 9.3(9) . . . . ?
C270 C271 C272 C273 155.7(6) . . . . ?
C283 C271 C272 C273 -10.6(9) . . . . ?
C270 C271 C272 S13 -10.0(9) . . . . ?
C283 C271 C272 S13 -176.3(4) . . . . ?
C237 S13 C272 C271 -76.2(6) . . . . ?
C237 S13 C272 C273 117.2(5) . . . . ?
C271 C272 C273 C274 0.8(9) . . . . ?
S13 C272 C273 C274 167.1(5) . . . . ?
C272 C273 C274 C275 -155.8(7) . . . . ?
C272 C273 C274 C284 9.1(9) . . . . ?
C273 C274 C275 C276 154.9(7) . . . . ?
C284 C274 C275 C276 -10.3(9) . . . . ?
C273 C274 C275 S14 -12.1(10) . . . . ?
C284 C274 C275 S14 -177.3(4) . . . . ?
C250 S14 C275 C274 -76.6(6) . . . . ?
C250 S14 C275 C276 115.4(5) . . . . ?
C274 C275 C276 C277 0.5(10) . . . . ?
S14 C275 C276 C277 167.6(5) . . . . ?
C275 C276 C277 C285 9.6(9) . . . . ?
C275 C276 C277 C278 -156.9(6) . . . . ?
C285 C277 C278 C279 -9.8(9) . . . . ?
C276 C277 C278 C279 157.0(7) . . . . ?
C285 C277 C278 S15 -177.6(4) . . . . ?
C276 C277 C278 S15 -10.9(9) . . . . ?
C263 S15 C278 C279 113.3(5) . . . . ?
C263 S15 C278 C277 -78.4(6) . . . . ?
C277 C278 C279 C280 -0.2(9) . . . . ?
S15 C278 C279 C280 168.1(5) . . . . ?
C267 C266 C280 C281 -11.5(9) . . . . ?
S11 C266 C280 C281 -176.2(5) . . . . ?
C267 C266 C280 C279 155.1(7) . . . . ?
S11 C266 C280 C279 -9.6(10) . . . . ?
C278 C279 C280 C281 10.2(8) . . . . ?
C278 C279 C280 C266 -156.7(7) . . . . ?
C266 C280 C281 C285 158.1(6) . . . . ?
C279 C280 C281 C285 -10.8(9) . . . . ?
C266 C280 C281 C282 10.5(9) . . . . ?
C279 C280 C281 C282 -158.4(6) . . . . ?
C269 C268 C282 C283 10.9(9) . . . . ?
C267 C268 C282 C283 -156.7(6) . . . . ?
C269 C268 C282 C281 158.4(6) . . . . ?
C267 C268 C282 C281 -9.2(9) . . . . ?
C285 C281 C282 C283 0.8(6) . . . . ?
C280 C281 C282 C283 152.6(6) . . . . ?
C285 C281 C282 C268 -151.9(6) . . . . ?
C280 C281 C282 C268 -0.1(10) . . . . ?
C268 C282 C283 C284 151.0(6) . . . . ?
C281 C282 C283 C284 -0.6(7) . . . . ?
C268 C282 C283 C271 -1.1(9) . . . . ?
C281 C282 C283 C271 -152.8(5) . . . . ?
C270 C271 C283 C282 -9.1(8) . . . . ?
C272 C271 C283 C282 159.3(6) . . . . ?
C270 C271 C283 C284 -157.9(6) . . . . ?
C272 C271 C283 C284 10.5(8) . . . . ?
C282 C283 C284 C274 -152.1(6) . . . . ?
C271 C283 C284 C274 -0.6(9) . . . . ?
C282 C283 C284 C285 0.3(6) . . . . ?
C271 C283 C284 C285 151.8(6) . . . . ?
C273 C274 C284 C283 -9.4(9) . . . . ?
C275 C274 C284 C283 158.3(6) . . . . ?
C273 C274 C284 C285 -157.0(6) . . . . ?
C275 C274 C284 C285 10.8(9) . . . . ?
C280 C281 C285 C277 0.8(10) . . . . ?
C282 C281 C285 C277 152.1(6) . . . . ?
C280 C281 C285 C284 -151.9(6) . . . . ?
C282 C281 C285 C284 -0.6(7) . . . . ?
C276 C277 C285 C281 -158.7(6) . . . . ?
C278 C277 C285 C281 9.7(9) . . . . ?
C276 C277 C285 C284 -9.2(9) . . . . ?
C278 C277 C285 C284 159.2(6) . . . . ?
C283 C284 C285 C281 0.2(6) . . . . ?
C274 C284 C285 C281 152.4(6) . . . . ?
C283 C284 C285 C277 -153.5(6) . . . . ?
C274 C284 C285 C277 -1.3(10) . . . . ?
C306 N31 C302 C303 -11.2(18) . . . . ?
Cu6 N31 C302 C303 167.9(11) . . . . ?
C306 N31 C302 C301 178.4(10) . . . . ?
Cu6 N31 C302 C301 -2.5(16) . . . . ?
N31 C302 C303 C304 21(3) . . . . ?
C301 C302 C303 C304 -169.7(16) . . . . ?
C302 C303 C304 C305 -20(3) . . . . ?
C303 C304 C305 C306 10(3) . . . . ?
C302 N31 C306 C305 3.1(18) . . . . ?
Cu6 N31 C306 C305 -176.1(11) . . . . ?
C302 N31 C306 C307 -176.5(10) . . . . ?
Cu6 N31 C306 C307 4.3(12) . . . . ?
C304 C305 C306 N31 -3(2) . . . . ?
C304 C305 C306 C307 176.7(14) . . . . ?
C308 N32 C307 C306 176.4(8) . . . . ?
Cu6 N32 C307 C306 1.0(11) . . . . ?
N31 C306 C307 N32 -3.7(15) . . . . ?
C305 C306 C307 N32 176.8(11) . . . . ?
C307 N32 C308 C313 -17.6(13) . . . . ?
Cu6 N32 C308 C313 156.9(6) . . . . ?
C307 N32 C308 C309 164.7(8) . . . . ?
Cu6 N32 C308 C309 -20.7(10) . . . . ?
C313 C308 C309 C310 1.0(12) . . . . ?
N32 C308 C309 C310 178.9(7) . . . . ?
C308 C309 C310 C311 -1.7(12) . . . . ?
C309 C310 C311 C312 2.6(11) . . . . ?
C309 C310 C311 S16 -173.3(6) . . . . ?
C366 S16 C311 C312 135.9(7) . . . . ?
C366 S16 C311 C310 -48.3(7) . . . . ?
C310 C311 C312 C313 -2.8(12) . . . . ?
S16 C311 C312 C313 173.1(6) . . . . ?
C311 C312 C313 C308 2.2(13) . . . . ?
C309 C308 C313 C312 -1.2(12) . . . . ?
N32 C308 C313 C312 -178.8(8) . . . . ?
C319 N33 C315 C316 2.1(12) . . . . ?
Cu7 N33 C315 C316 179.6(6) . . . . ?
C319 N33 C315 C314 179.5(7) . . . . ?
Cu7 N33 C315 C314 -3.1(11) . . . . ?
N33 C315 C316 C317 -2.9(13) . . . . ?
C314 C315 C316 C317 -180.0(9) . . . . ?
C315 C316 C317 C318 2.1(14) . . . . ?
C316 C317 C318 C319 -0.7(12) . . . . ?
C315 N33 C319 C318 -0.7(12) . . . . ?
Cu7 N33 C319 C318 -178.6(6) . . . . ?
C315 N33 C319 C320 179.1(7) . . . . ?
Cu7 N33 C319 C320 1.2(8) . . . . ?
C317 C318 C319 N33 0.0(12) . . . . ?
C317 C318 C319 C320 -179.8(7) . . . . ?
C321 N34 C320 C319 -177.5(7) . . . . ?
Cu7 N34 C320 C319 5.5(9) . . . . ?
N33 C319 C320 N34 -4.7(11) . . . . ?
C318 C319 C320 N34 175.1(7) . . . . ?
C320 N34 C321 C326 166.2(7) . . . . ?
Cu7 N34 C321 C326 -17.3(10) . . . . ?
C320 N34 C321 C322 -15.1(12) . . . . ?
Cu7 N34 C321 C322 161.4(6) . . . . ?
C326 C321 C322 C323 0.6(12) . . . . ?
N34 C321 C322 C323 -178.1(8) . . . . ?
C321 C322 C323 C324 -1.4(13) . . . . ?
C322 C323 C324 C325 2.0(12) . . . . ?
C322 C323 C324 S17 175.0(7) . . . . ?
C369 S17 C324 C323 135.8(7) . . . . ?
C369 S17 C324 C325 -51.3(7) . . . . ?
C323 C324 C325 C326 -1.9(11) . . . . ?
S17 C324 C325 C326 -174.6(6) . . . . ?
C324 C325 C326 C321 1.1(11) . . . . ?
C322 C321 C326 C325 -0.5(12) . . . . ?
N34 C321 C326 C325 178.3(7) . . . . ?
C332 N35 C328 C329 -1.6(11) . . . . ?
Cu8 N35 C328 C329 171.8(6) . . . . ?
C332 N35 C328 C327 177.0(7) . . . . ?
Cu8 N35 C328 C327 -9.5(11) . . . . ?
N35 C328 C329 C330 1.6(14) . . . . ?
C327 C328 C329 C330 -176.9(9) . . . . ?
C328 C329 C330 C331 -0.4(14) . . . . ?
C329 C330 C331 C332 -0.6(12) . . . . ?
C328 N35 C332 C331 0.5(11) . . . . ?
Cu8 N35 C332 C331 -174.0(6) . . . . ?
C328 N35 C332 C333 178.9(6) . . . . ?
Cu8 N35 C332 C333 4.3(7) . . . . ?
C330 C331 C332 N35 0.6(12) . . . . ?
C330 C331 C332 C333 -177.6(7) . . . . ?
C334 N36 C333 C332 -177.2(6) . . . . ?
Cu8 N36 C333 C332 2.2(8) . . . . ?
N35 C332 C333 N36 -4.5(9) . . . . ?
C331 C332 C333 N36 173.9(7) . . . . ?
C333 N36 C334 C339 157.5(7) . . . . ?
Cu8 N36 C334 C339 -21.8(8) . . . . ?
C333 N36 C334 C335 -23.0(10) . . . . ?
Cu8 N36 C334 C335 157.6(5) . . . . ?
C339 C334 C335 C336 -1.3(11) . . . . ?
N36 C334 C335 C336 179.3(7) . . . . ?
C334 C335 C336 C337 0.5(12) . . . . ?
C335 C336 C337 C338 1.7(11) . . . . ?
C335 C336 C337 S18 175.8(6) . . . . ?
C372 S18 C337 C338 -50.8(7) . . . . ?
C372 S18 C337 C336 135.4(6) . . . . ?
C336 C337 C338 C339 -2.9(10) . . . . ?
S18 C337 C338 C339 -176.9(5) . . . . ?
C335 C334 C339 C338 0.0(10) . . . . ?
N36 C334 C339 C338 179.4(6) . . . . ?
C337 C338 C339 C334 2.2(10) . . . . ?
C345 N37 C341 C342 -4(2) . . . . ?
Cu9 N37 C341 C342 178.8(12) . . . . ?
C345 N37 C341 C340 -177.4(15) . . . . ?
Cu9 N37 C341 C340 6(2) . . . . ?
N37 C341 C342 C343 2(3) . . . . ?
C340 C341 C342 C343 174(2) . . . . ?
C341 C342 C343 C344 4(3) . . . . ?
C342 C343 C344 C345 -7(2) . . . . ?
C341 N37 C345 C344 1.2(19) . . . . ?
Cu9 N37 C345 C344 178.7(9) . . . . ?
C341 N37 C345 C346 -179.7(11) . . . . ?
Cu9 N37 C345 C346 -2.3(12) . . . . ?
C343 C344 C345 N37 4.4(19) . . . . ?
C343 C344 C345 C346 -174.6(11) . . . . ?
C347 N38 C346 C345 179.9(7) . . . . ?
Cu9 N38 C346 C345 -2.1(10) . . . . ?
N37 C345 C346 N38 3.1(14) . . . . ?
C344 C345 C346 N38 -177.8(9) . . . . ?
C346 N38 C347 C348 -28.7(13) . . . . ?
Cu9 N38 C347 C348 153.7(7) . . . . ?
C346 N38 C347 C352 154.6(8) . . . . ?
Cu9 N38 C347 C352 -23.0(11) . . . . ?
C352 C347 C348 C349 -1.5(14) . . . . ?
N38 C347 C348 C349 -178.2(9) . . . . ?
C347 C348 C349 C350 1.8(15) . . . . ?
C348 C349 C350 C351 -1.4(14) . . . . ?
C348 C349 C350 S19 174.7(7) . . . . ?
C375 S19 C350 C351 -41.4(9) . . . . ?
C375 S19 C350 C349 142.6(7) . . . . ?
C349 C350 C351 C352 0.7(13) . . . . ?
S19 C350 C351 C352 -175.1(7) . . . . ?
C348 C347 C352 C351 0.7(13) . . . . ?
N38 C347 C352 C351 177.6(7) . . . . ?
C350 C351 C352 C347 -0.3(13) . . . . ?
C358 N39 C354 C355 -3.0(16) . . . . ?
Cu10 N39 C354 C355 -177.4(10) . . . . ?
C358 N39 C354 C353 180.0(9) . . . . ?
Cu10 N39 C354 C353 5.6(13) . . . . ?
N39 C354 C355 C356 6(2) . . . . ?
C353 C354 C355 C356 -177.6(15) . . . . ?
C354 C355 C356 C357 -6(3) . . . . ?
C355 C356 C357 C358 4(2) . . . . ?
C356 C357 C358 N39 -2.0(18) . . . . ?
C356 C357 C358 C359 177.4(11) . . . . ?
C354 N39 C358 C357 1.4(15) . . . . ?
Cu10 N39 C358 C357 176.7(9) . . . . ?
C354 N39 C358 C359 -178.1(8) . . . . ?
Cu10 N39 C358 C359 -2.8(10) . . . . ?
C360 N40 C359 C358 176.5(7) . . . . ?
Cu10 N40 C359 C358 -1.1(10) . . . . ?
C357 C358 C359 N40 -176.9(10) . . . . ?
N39 C358 C359 N40 2.6(12) . . . . ?
C359 N40 C360 C361 158.6(8) . . . . ?
Cu10 N40 C360 C361 -24.4(10) . . . . ?
C359 N40 C360 C365 -22.5(12) . . . . ?
Cu10 N40 C360 C365 154.6(7) . . . . ?
C365 C360 C361 C362 -1.4(13) . . . . ?
N40 C360 C361 C362 177.6(7) . . . . ?
C360 C361 C362 C363 0.8(12) . . . . ?
C361 C362 C363 C364 0.3(12) . . . . ?
C361 C362 C363 S20 -174.2(6) . . . . ?
C378 S20 C363 C364 140.8(7) . . . . ?
C378 S20 C363 C362 -44.6(8) . . . . ?
C362 C363 C364 C365 -0.8(13) . . . . ?
S20 C363 C364 C365 173.9(7) . . . . ?
C361 C360 C365 C364 0.9(13) . . . . ?
N40 C360 C365 C364 -178.1(8) . . . . ?
C363 C364 C365 C360 0.2(13) . . . . ?
C311 S16 C366 C380 100.9(6) . . . . ?
C311 S16 C366 C367 -90.3(6) . . . . ?
C380 C366 C367 C382 -7.1(9) . . . . ?
S16 C366 C367 C382 -175.3(4) . . . . ?
C380 C366 C367 C368 154.4(7) . . . . ?
S16 C366 C367 C368 -13.8(10) . . . . ?
C382 C367 C368 C369 9.5(8) . . . . ?
C366 C367 C368 C369 -152.1(7) . . . . ?
C367 C368 C369 C370 0.5(9) . . . . ?
C367 C368 C369 S17 166.7(5) . . . . ?
C324 S17 C369 C368 100.0(6) . . . . ?
C324 S17 C369 C370 -93.4(6) . . . . ?
C368 C369 C370 C383 -10.9(8) . . . . ?
S17 C369 C370 C383 -177.1(4) . . . . ?
C368 C369 C370 C371 153.1(6) . . . . ?
S17 C369 C370 C371 -13.0(9) . . . . ?
C383 C370 C371 C372 9.2(9) . . . . ?
C369 C370 C371 C372 -154.8(7) . . . . ?
C370 C371 C372 C373 -0.8(10) . . . . ?
C370 C371 C372 S18 166.5(5) . . . . ?
C337 S18 C372 C371 97.5(6) . . . . ?
C337 S18 C372 C373 -94.8(6) . . . . ?
C371 C372 C373 C384 -8.8(9) . . . . ?
S18 C372 C373 C384 -175.9(5) . . . . ?
C371 C372 C373 C374 156.3(7) . . . . ?
S18 C372 C373 C374 -10.8(10) . . . . ?
C384 C373 C374 C375 9.6(9) . . . . ?
C372 C373 C374 C375 -155.1(7) . . . . ?
C373 C374 C375 C376 0.8(10) . . . . ?
C373 C374 C375 S19 166.9(5) . . . . ?
C350 S19 C375 C374 95.4(6) . . . . ?
C350 S19 C375 C376 -97.9(6) . . . . ?
C374 C375 C376 C385 -9.6(9) . . . . ?
S19 C375 C376 C385 -175.6(5) . . . . ?
C374 C375 C376 C377 153.7(7) . . . . ?
S19 C375 C376 C377 -12.2(10) . . . . ?
C385 C376 C377 C378 9.7(9) . . . . ?
C375 C376 C377 C378 -153.8(7) . . . . ?
C376 C377 C378 C379 0.4(10) . . . . ?
C376 C377 C378 S20 167.4(4) . . . . ?
C363 S20 C378 C377 97.0(6) . . . . ?
C363 S20 C378 C379 -95.4(6) . . . . ?
C377 C378 C379 C381 -10.1(9) . . . . ?
S20 C378 C379 C381 -177.0(4) . . . . ?
C377 C378 C379 C380 152.2(7) . . . . ?
S20 C378 C379 C380 -14.6(9) . . . . ?
C367 C366 C380 C379 0.4(10) . . . . ?
S16 C366 C380 C379 168.6(5) . . . . ?
C381 C379 C380 C366 6.4(9) . . . . ?
C378 C379 C380 C366 -155.6(7) . . . . ?
C380 C379 C381 C385 -155.0(6) . . . . ?
C378 C379 C381 C385 10.0(8) . . . . ?
C380 C379 C381 C382 -6.2(8) . . . . ?
C378 C379 C381 C382 158.8(5) . . . . ?
C366 C367 C382 C381 7.2(9) . . . . ?
C368 C367 C382 C381 -157.2(6) . . . . ?
C366 C367 C382 C383 155.6(6) . . . . ?
C368 C367 C382 C383 -8.9(8) . . . . ?
C385 C381 C382 C367 151.8(6) . . . . ?
C379 C381 C382 C367 -0.6(9) . . . . ?
C385 C381 C382 C383 -0.3(6) . . . . ?
C379 C381 C382 C383 -152.7(5) . . . . ?
C369 C370 C383 C382 11.7(8) . . . . ?
C371 C370 C383 C382 -154.4(6) . . . . ?
C369 C370 C383 C384 158.3(6) . . . . ?
C371 C370 C383 C384 -7.9(8) . . . . ?
C367 C382 C383 C370 -1.7(9) . . . . ?
C381 C382 C383 C370 151.1(6) . . . . ?
C367 C382 C383 C384 -152.0(6) . . . . ?
C381 C382 C383 C384 0.8(6) . . . . ?
C372 C373 C384 C383 10.4(9) . . . . ?
C374 C373 C384 C383 -156.4(6) . . . . ?
C372 C373 C384 C385 155.9(6) . . . . ?
C374 C373 C384 C385 -10.9(9) . . . . ?
C370 C383 C384 C373 -2.2(10) . . . . ?
C382 C383 C384 C373 148.9(6) . . . . ?
C370 C383 C384 C385 -151.9(5) . . . . ?
C382 C383 C384 C385 -0.9(6) . . . . ?
C377 C376 C385 C381 -10.0(8) . . . . ?
C375 C376 C385 C381 155.8(6) . . . . ?
C377 C376 C385 C384 -157.5(6) . . . . ?
C375 C376 C385 C384 8.3(9) . . . . ?
C382 C381 C385 C376 -151.6(6) . . . . ?
C379 C381 C385 C376 0.0(9) . . . . ?
C382 C381 C385 C384 -0.3(6) . . . . ?
C379 C381 C385 C384 151.3(5) . . . . ?
C373 C384 C385 C376 1.9(10) . . . . ?
C383 C384 C385 C376 152.7(6) . . . . ?
C373 C384 C385 C381 -150.1(6) . . . . ?
C383 C384 C385 C381 0.7(6) . . . . ?
C56S O2S C55S C54S 175.5(13) . . . . ?
C55S O2S C56S C57S -178.7(16) . . . . ?
C60S O3S C59S C58S -171(3) . . . . ?
C59S O3S C60S C61S -166(2) . . . . ?
C64S O4S C63S C62S -177.6(13) . . . . ?
C63S O4S C64S C65S 178.1(14) . . . . ?
C51S O1S C52S C53S -147(5) . . . . ?
C52S O1S C51S C50S -171(4) . . . . ?
C84S O6S C82S C83S -113(8) . . . . ?
C82S O6S C84S C85S -178(6) . . . . ?
C72S O5S C74S C75S 170(5) . . . . ?
C74S O5S C72S C73S -163(7) . . . . ?
