#------------------------------------------------------------------------------
#$Date: 2021-11-10 02:08:40 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708757.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_7708757
loop_
_publ_author_name
'Nazarov, Dmitry I.'
'Andronov, Mikhail G.'
'Kuzmin, Aleksey V.'
'Khasanov, Salavat S.'
'Yudanova, Evgeniya I.'
'Shestakov, Alexander F.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Macrocycle- and metal-centered reduction of metal tetraphenylporphyrins
 where the metal is copper(II), nickel(II) and iron(II).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15620
_journal_page_last               15632
_journal_paper_doi               10.1039/d1dt02573b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C80 H100 Cs2 Cu N8 O12, C62 H64 Cs Cu N6 O6, C18 H36 Cs N2 O6'
_chemical_formula_sum            'C160 H200 Cs4 Cu2 N16 O24'
_chemical_formula_weight         3390.07
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-23
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0683(2)
_cell_length_b                   43.0660(5)
_cell_length_c                   17.5575(2)
_cell_measurement_reflns_used    42722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2490
_cell_measurement_theta_min      2.0450
_cell_volume                     15120.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  53.00   0.50   32.00    --   16.58 -37.00 150.00  236
  2  ω    -52.00  48.00   0.50   32.00    --   16.58 -37.00  30.00  200
  3  ω     31.00  57.00   0.50   32.00    --   16.58  57.00 120.00   52
  4  ω    -18.00  -9.50   0.50   32.00    --   16.58  57.00 -30.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189042000
_diffrn_orient_matrix_UB_12      -0.0054941000
_diffrn_orient_matrix_UB_13      -0.0332250000
_diffrn_orient_matrix_UB_21      -0.0148102000
_diffrn_orient_matrix_UB_22      -0.0114561000
_diffrn_orient_matrix_UB_23      0.0222036000
_diffrn_orient_matrix_UB_31      -0.0260993000
_diffrn_orient_matrix_UB_32      0.0104811000
_diffrn_orient_matrix_UB_33      0.0068445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.678
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             6968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.314
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1877
_refine_ls_number_reflns         32866
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+22.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27979
_reflns_number_total             32866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02573b2.cif
_cod_data_source_block           exp_1531_int1
_cod_database_code               7708757
_chemical_oxdiff_formula         C112H132N8O12Cu1Cs2
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.033
_oxdiff_exptl_absorpt_empirical_full_min 0.955
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.685
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O31B-C311 \\sim O31A-C311
 with sigma of 0.02
 O31B-C32B \\sim O31A-C32A
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A
 with sigma of 0.02
 O303-C31A \\sim O303-C31B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32B \\sim C32A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O31B \\sim O31A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C31A \\sim C31B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O31B) = Uanis(O31A)
4. Others
 Sof(O31B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(H31G)=Sof(H31H)=1-FVAR(1)
 Sof(O31A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H31E)=Sof(H31F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,H32D), C201(H20A,
 H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,H20J),
 C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R), C210(H21A,
 H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,H21J),
 C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R), C301(H30A,
 H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,H30J),
 C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C311(H31E,H31F), C311(H31G,
 H31H), C312(H31I,H31J), C313(H31K,H31L), C314(H31M,H31N), C315(H31O,H31P),
 C316(H31Q,H31R), C317(H31S,H31T), C318(H31U,H31V), C501(H50A,H50B), C502(H50C,
 H50D), C503(H50E,H50F), C504(H50G,H50H), C505(H50I,H50J), C506(H50K,H50L),
 C507(H50M,H50N), C508(H50O,H50P), C509(H50Q,H50R), C510(H51A,H51B), C511(H51C,
 H51D), C512(H51E,H51F), C513(H51G,H51H), C514(H51I,H51J), C515(H51K,H51L),
 C516(H51M,H51N), C517(H51O,H51P), C518(H51Q,H51R), C601(H60A,H60B), C602(H60C,
 H60D), C603(H60E,H60F), C604(H60G,H60H), C605(H60I,H60J), C606(H60K,H60L),
 C607(H60M,H60N), C608(H60O,H60P), C609(H60Q,H60R), C610(H61A,H61B), C611(H61C,
 H61D), C612(H61E,H61F), C613(H61G,H61H), C614(H61I,H61J), C615(H61K,H61L),
 C616(H61M,H61N), C617(H61O,H61P), C618(H61Q,H61R)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C403(H403), C404(H404),
 C408(H408), C409(H409), C413(H413), C414(H414), C418(H418), C419(H419),
 C422(H422), C423(H423), C424(H424), C425(H425), C426(H426), C428(H428),
 C429(H429), C430(H430), C431(H431), C432(H432), C434(H434), C435(H435),
 C436(H436), C437(H437), C438(H438), C440(H440), C441(H441), C442(H442),
 C443(H443), C444(H444)
;
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
Cs21 Cs 0.74587(2) 0.66060(2) 1.20053(2) 0.02063(5) Uani 1 1 d . . . . .
Cs31 Cs 0.77052(2) 0.59793(2) 0.82392(2) 0.01810(5) Uani 1 1 d . . . . .
Cu11 Cu 0.75687(2) 0.62951(2) 1.01149(2) 0.01528(8) Uani 1 1 d . . . . .
O31A O 0.83907(18) 0.65845(7) 0.61681(17) 0.0195(7) Uani 0.709(5) 1 d D U P A 1
O31B O 0.8757(5) 0.65865(19) 0.6334(4) 0.0195(7) Uani 0.291(5) 1 d D U P A 2
O201 O 0.64635(11) 0.60933(5) 1.19392(13) 0.0235(5) Uani 1 1 d . . . . .
O202 O 0.59744(11) 0.66890(5) 1.21440(13) 0.0254(5) Uani 1 1 d . . . . .
O203 O 0.68528(12) 0.59389(5) 1.40714(12) 0.0232(5) Uani 1 1 d . . . . .
O204 O 0.66714(14) 0.65497(5) 1.48182(14) 0.0353(6) Uani 1 1 d . . . . .
O205 O 0.86513(11) 0.63409(5) 1.30870(13) 0.0247(5) Uani 1 1 d . . . . .
O206 O 0.83005(11) 0.69789(5) 1.31223(13) 0.0243(5) Uani 1 1 d . . . . .
O301 O 0.91587(10) 0.58213(5) 0.81294(13) 0.0219(5) Uani 1 1 d . . . . .
O302 O 0.88038(11) 0.64366(5) 0.83244(13) 0.0235(5) Uani 1 1 d . . . . .
O303 O 0.85641(12) 0.59548(5) 0.54399(12) 0.0235(5) Uani 1 1 d D . . . .
O305 O 0.67800(11) 0.56420(6) 0.71369(13) 0.0287(5) Uani 1 1 d . . . . .
O306 O 0.65627(11) 0.62865(6) 0.71968(13) 0.0299(6) Uani 1 1 d . . . . .
N101 N 0.85244(11) 0.63733(5) 1.05514(14) 0.0119(5) Uani 1 1 d . . . . .
N102 N 0.73786(11) 0.67559(5) 1.01919(13) 0.0114(5) Uani 1 1 d . . . . .
N103 N 0.66139(11) 0.62174(5) 0.96833(13) 0.0108(5) Uani 1 1 d . . . . .
N104 N 0.77608(11) 0.58340(5) 1.00403(13) 0.0113(5) Uani 1 1 d . . . . .
N201 N 0.76281(14) 0.58335(6) 1.26973(15) 0.0226(6) Uani 1 1 d . . . . .
N202 N 0.68692(13) 0.70736(6) 1.32038(15) 0.0206(6) Uani 1 1 d . . . . .
N301 N 0.81855(14) 0.54729(6) 0.70745(15) 0.0205(6) Uani 1 1 d . . . . .
N302 N 0.76984(16) 0.67373(6) 0.75784(16) 0.0293(7) Uani 1 1 d . . . . .
C31A C 0.8869(3) 0.62464(11) 0.5286(3) 0.0227(12) Uani 0.709(5) 1 d D U P A 1
H31A H 0.899952 0.624296 0.475436 0.027 Uiso 0.709(5) 1 calc R U P A 1
H31B H 0.928389 0.626743 0.562911 0.027 Uiso 0.709(5) 1 calc R U P A 1
C31B C 0.8524(7) 0.6268(3) 0.5189(7) 0.026(3) Uani 0.291(5) 1 d D U P A 2
H31C H 0.806140 0.634258 0.522480 0.031 Uiso 0.291(5) 1 calc R U P A 2
H31D H 0.861520 0.627475 0.464412 0.031 Uiso 0.291(5) 1 calc R U P A 2
C32A C 0.8445(2) 0.65261(10) 0.5381(2) 0.0209(11) Uani 0.709(5) 1 d D U P A 1
H32A H 0.864712 0.670824 0.514437 0.025 Uiso 0.709(5) 1 calc R U P A 1
H32B H 0.799496 0.649220 0.511922 0.025 Uiso 0.709(5) 1 calc R U P A 1
C32B C 0.8987(5) 0.6484(3) 0.5619(6) 0.026(3) Uani 0.291(5) 1 d D U P A 2
H32C H 0.942541 0.637980 0.572400 0.031 Uiso 0.291(5) 1 calc R U P A 2
H32D H 0.905550 0.666746 0.529671 0.031 Uiso 0.291(5) 1 calc R U P A 2
C101 C 0.89644(13) 0.58339(7) 1.05024(16) 0.0129(6) Uani 1 1 d . . . . .
C102 C 0.83717(13) 0.56897(6) 1.02277(16) 0.0129(6) Uani 1 1 d . . . . .
C103 C 0.83028(14) 0.53620(7) 1.01066(18) 0.0168(6) Uani 1 1 d . . . . .
H103 H 0.864573 0.521079 1.019186 0.020 Uiso 1 1 calc R U . . .
C104 C 0.76541(14) 0.53070(7) 0.98462(17) 0.0161(6) Uani 1 1 d . . . . .
H104 H 0.746426 0.511041 0.971210 0.019 Uiso 1 1 calc R U . . .
C105 C 0.73113(13) 0.55976(6) 0.98113(16) 0.0117(5) Uani 1 1 d . . . . .
C106 C 0.66376(13) 0.56380(6) 0.95672(16) 0.0116(5) Uani 1 1 d . . . . .
C107 C 0.63068(13) 0.59285(6) 0.95401(15) 0.0113(5) Uani 1 1 d . . . . .
C108 C 0.56087(14) 0.59700(7) 0.93761(16) 0.0140(6) Uani 1 1 d . . . . .
H108 H 0.528855 0.581077 0.926053 0.017 Uiso 1 1 calc R U . . .
C109 C 0.54794(14) 0.62834(7) 0.94148(16) 0.0136(6) Uani 1 1 d . . . . .
H109 H 0.505493 0.638057 0.932605 0.016 Uiso 1 1 calc R U . . .
C110 C 0.60975(13) 0.64338(6) 0.96116(16) 0.0116(5) Uani 1 1 d . . . . .
C111 C 0.61732(13) 0.67563(6) 0.97326(16) 0.0119(5) Uani 1 1 d . . . . .
C112 C 0.67686(13) 0.69042(6) 0.99915(16) 0.0120(5) Uani 1 1 d . . . . .
C113 C 0.68537(14) 0.72313(7) 1.00858(17) 0.0156(6) Uani 1 1 d . . . . .
H113 H 0.651643 0.738435 0.998751 0.019 Uiso 1 1 calc R U . . .
C114 C 0.75025(14) 0.72858(7) 1.03413(18) 0.0162(6) Uani 1 1 d . . . . .
H114 H 0.769845 0.748276 1.045824 0.019 Uiso 1 1 calc R U . . .
C115 C 0.78342(13) 0.69925(6) 1.04012(16) 0.0124(6) Uani 1 1 d . . . . .
C116 C 0.85049(14) 0.69514(6) 1.06543(16) 0.0126(6) Uani 1 1 d . . . . .
C117 C 0.88268(13) 0.66598(6) 1.07091(16) 0.0123(5) Uani 1 1 d . . . . .
C118 C 0.95233(14) 0.66178(7) 1.09083(17) 0.0150(6) Uani 1 1 d . . . . .
H118 H 0.984072 0.677644 1.104186 0.018 Uiso 1 1 calc R U . . .
C119 C 0.96504(13) 0.63052(7) 1.08711(16) 0.0139(6) Uani 1 1 d . . . . .
H119 H 1.007190 0.620724 1.097964 0.017 Uiso 1 1 calc R U . . .
C120 C 0.90376(13) 0.61554(6) 1.06412(16) 0.0120(5) Uani 1 1 d . . . . .
C121 C 0.95759(13) 0.56354(6) 1.06237(17) 0.0130(6) Uani 1 1 d . . . . .
C122 C 0.98751(14) 0.55153(7) 0.99972(17) 0.0157(6) Uani 1 1 d . . . . .
H122 H 0.969078 0.556200 0.949412 0.019 Uiso 1 1 calc R U . . .
C123 C 1.04411(14) 0.53279(7) 1.01015(18) 0.0186(6) Uani 1 1 d . . . . .
H123 H 1.063711 0.524648 0.966976 0.022 Uiso 1 1 calc R U . . .
C124 C 1.07193(15) 0.52597(7) 1.08287(19) 0.0206(7) Uani 1 1 d . . . . .
H124 H 1.110801 0.513358 1.089915 0.025 Uiso 1 1 calc R U . . .
C125 C 1.04264(16) 0.53767(8) 1.14511(19) 0.0236(7) Uani 1 1 d . . . . .
H125 H 1.061360 0.532981 1.195286 0.028 Uiso 1 1 calc R U . . .
C126 C 0.98597(15) 0.55626(7) 1.13507(18) 0.0207(7) Uani 1 1 d . . . . .
H126 H 0.966367 0.564104 1.178555 0.025 Uiso 1 1 calc R U . . .
C127 C 0.62318(13) 0.53554(6) 0.93623(17) 0.0126(6) Uani 1 1 d . . . . .
C128 C 0.60130(15) 0.52909(7) 0.86026(18) 0.0209(7) Uani 1 1 d . . . . .
H128 H 0.612367 0.542895 0.821052 0.025 Uiso 1 1 calc R U . . .
C129 C 0.56343(16) 0.50265(8) 0.8413(2) 0.0262(7) Uani 1 1 d . . . . .
H129 H 0.548373 0.498733 0.789408 0.031 Uiso 1 1 calc R U . . .
C130 C 0.54760(15) 0.48201(7) 0.8977(2) 0.0266(8) Uani 1 1 d . . . . .
H130 H 0.522300 0.463847 0.884680 0.032 Uiso 1 1 calc R U . . .
C131 C 0.56892(15) 0.48810(7) 0.9728(2) 0.0250(7) Uani 1 1 d . . . . .
H131 H 0.558098 0.474122 1.011791 0.030 Uiso 1 1 calc R U . . .
C132 C 0.60616(14) 0.51459(7) 0.99193(19) 0.0186(6) Uani 1 1 d . . . . .
H132 H 0.620323 0.518508 1.044036 0.022 Uiso 1 1 calc R U . . .
C133 C 0.55702(13) 0.69610(6) 0.96037(16) 0.0121(5) Uani 1 1 d . . . . .
C134 C 0.52287(14) 0.69931(7) 0.88826(17) 0.0144(6) Uani 1 1 d . . . . .
H134 H 0.536653 0.687536 0.846611 0.017 Uiso 1 1 calc R U . . .
C135 C 0.46896(14) 0.71952(7) 0.87650(17) 0.0163(6) Uani 1 1 d . . . . .
H135 H 0.446248 0.721412 0.827026 0.020 Uiso 1 1 calc R U . . .
C136 C 0.44813(14) 0.73694(7) 0.93664(17) 0.0146(6) Uani 1 1 d . . . . .
H136 H 0.411218 0.750703 0.928633 0.017 Uiso 1 1 calc R U . . .
C137 C 0.48168(14) 0.73403(7) 1.00829(17) 0.0153(6) Uani 1 1 d . . . . .
H137 H 0.468363 0.746159 1.049577 0.018 Uiso 1 1 calc R U . . .
C138 C 0.53474(14) 0.71346(7) 1.02015(17) 0.0148(6) Uani 1 1 d . . . . .
H138 H 0.556325 0.711179 1.070096 0.018 Uiso 1 1 calc R U . . .
C139 C 0.89193(14) 0.72347(6) 1.08401(18) 0.0149(6) Uani 1 1 d . . . . .
C140 C 0.91639(15) 0.74127(7) 1.0266(2) 0.0218(7) Uani 1 1 d . . . . .
H140 H 0.906612 0.735396 0.974670 0.026 Uiso 1 1 calc R U . . .
C141 C 0.95503(16) 0.76758(8) 1.0439(2) 0.0291(8) Uani 1 1 d . . . . .
H141 H 0.970946 0.779616 1.003808 0.035 Uiso 1 1 calc R U . . .
C142 C 0.97023(17) 0.77623(8) 1.1187(2) 0.0346(9) Uani 1 1 d . . . . .
H142 H 0.996887 0.794101 1.130463 0.041 Uiso 1 1 calc R U . . .
C143 C 0.94657(18) 0.75880(8) 1.1769(2) 0.0337(8) Uani 1 1 d . . . . .
H143 H 0.957028 0.764684 1.228657 0.040 Uiso 1 1 calc R U . . .
C144 C 0.90746(17) 0.73266(7) 1.1596(2) 0.0249(7) Uani 1 1 d . . . . .
H144 H 0.891102 0.720898 1.199828 0.030 Uiso 1 1 calc R U . . .
C201 C 0.74601(17) 0.57869(8) 1.18756(18) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.760823 0.557655 1.173714 0.030 Uiso 1 1 calc R U . . .
H20B H 0.771562 0.593852 1.159220 0.030 Uiso 1 1 calc R U . . .
C202 C 0.67261(18) 0.58203(8) 1.16152(19) 0.0265(7) Uani 1 1 d . . . . .
H20C H 0.666879 0.583336 1.105051 0.032 Uiso 1 1 calc R U . . .
H20D H 0.647871 0.563589 1.177574 0.032 Uiso 1 1 calc R U . . .
C203 C 0.58275(17) 0.61842(9) 1.1593(2) 0.0287(8) Uani 1 1 d . . . . .
H20E H 0.552456 0.600254 1.154210 0.034 Uiso 1 1 calc R U . . .
H20F H 0.587398 0.626978 1.107679 0.034 Uiso 1 1 calc R U . . .
C204 C 0.55461(16) 0.64268(8) 1.2092(2) 0.0301(8) Uani 1 1 d . . . . .
H20G H 0.509533 0.648920 1.187325 0.036 Uiso 1 1 calc R U . . .
H20H H 0.550430 0.634047 1.260864 0.036 Uiso 1 1 calc R U . . .
C205 C 0.57381(17) 0.69299(8) 1.2597(2) 0.0315(8) Uani 1 1 d . . . . .
H20I H 0.561950 0.684423 1.309154 0.038 Uiso 1 1 calc R U . . .
H20J H 0.533112 0.702322 1.233334 0.038 Uiso 1 1 calc R U . . .
C206 C 0.62682(18) 0.71743(8) 1.2737(2) 0.0308(8) Uani 1 1 d . . . . .
H20K H 0.640187 0.724705 1.223721 0.037 Uiso 1 1 calc R U . . .
H20L H 0.607228 0.735362 1.299178 0.037 Uiso 1 1 calc R U . . .
C207 C 0.72754(19) 0.56051(7) 1.31385(19) 0.0277(8) Uani 1 1 d . . . . .
H20M H 0.748829 0.539986 1.308406 0.033 Uiso 1 1 calc R U . . .
H20N H 0.680830 0.558901 1.291097 0.033 Uiso 1 1 calc R U . . .
C208 C 0.72628(19) 0.56755(7) 1.39818(19) 0.0269(7) Uani 1 1 d . . . . .
H20O H 0.708402 0.549475 1.424748 0.032 Uiso 1 1 calc R U . . .
H20P H 0.772225 0.571702 1.420965 0.032 Uiso 1 1 calc R U . . .
C209 C 0.67437(18) 0.59837(7) 1.48533(18) 0.0247(7) Uani 1 1 d . . . . .
H20Q H 0.717803 0.600562 1.516026 0.030 Uiso 1 1 calc R U . . .
H20R H 0.650834 0.580149 1.504589 0.030 Uiso 1 1 calc R U . . .
C210 C 0.63348(19) 0.62682(8) 1.4931(2) 0.0308(8) Uani 1 1 d . . . . .
H21A H 0.593765 0.625680 1.455744 0.037 Uiso 1 1 calc R U . . .
H21B H 0.617331 0.627048 1.544855 0.037 Uiso 1 1 calc R U . . .
C211 C 0.6777(2) 0.66225(8) 1.40418(19) 0.0301(8) Uani 1 1 d . . . . .
H21C H 0.643619 0.651980 1.368716 0.036 Uiso 1 1 calc R U . . .
H21D H 0.722587 0.655249 1.391909 0.036 Uiso 1 1 calc R U . . .
C212 C 0.67197(17) 0.69712(7) 1.39749(19) 0.0224(7) Uani 1 1 d . . . . .
H21E H 0.626134 0.703642 1.407153 0.027 Uiso 1 1 calc R U . . .
H21F H 0.703632 0.707040 1.436399 0.027 Uiso 1 1 calc R U . . .
C213 C 0.83531(17) 0.58034(8) 1.2885(2) 0.0292(8) Uani 1 1 d . . . . .
H21G H 0.850641 0.561236 1.263947 0.035 Uiso 1 1 calc R U . . .
H21H H 0.843540 0.577511 1.344504 0.035 Uiso 1 1 calc R U . . .
C214 C 0.87769(17) 0.60717(8) 1.2651(2) 0.0288(8) Uani 1 1 d . . . . .
H21I H 0.925590 0.601541 1.273191 0.035 Uiso 1 1 calc R U . . .
H21J H 0.867238 0.611600 1.210046 0.035 Uiso 1 1 calc R U . . .
C215 C 0.90997(16) 0.65874(9) 1.29455(19) 0.0282(8) Uani 1 1 d . . . . .
H21K H 0.905614 0.664093 1.239519 0.034 Uiso 1 1 calc R U . . .
H21L H 0.956613 0.652063 1.308460 0.034 Uiso 1 1 calc R U . . .
C216 C 0.89420(16) 0.68648(9) 1.3407(2) 0.0291(8) Uani 1 1 d . . . . .
H21M H 0.893727 0.680702 1.395204 0.035 Uiso 1 1 calc R U . . .
H21N H 0.928570 0.702733 1.336323 0.035 Uiso 1 1 calc R U . . .
C217 C 0.80562(18) 0.72216(8) 1.3573(2) 0.0295(8) Uani 1 1 d . . . . .
H21O H 0.836681 0.740049 1.358729 0.035 Uiso 1 1 calc R U . . .
H21P H 0.802637 0.714807 1.410376 0.035 Uiso 1 1 calc R U . . .
C218 C 0.73752(18) 0.73200(7) 1.3233(2) 0.0285(8) Uani 1 1 d . . . . .
H21Q H 0.721840 0.749538 1.353535 0.034 Uiso 1 1 calc R U . . .
H21R H 0.741642 0.739639 1.270681 0.034 Uiso 1 1 calc R U . . .
C301 C 0.87464(17) 0.53460(8) 0.7565(2) 0.0273(8) Uani 1 1 d . . . . .
H30A H 0.889842 0.515230 0.732974 0.033 Uiso 1 1 calc R U . . .
H30B H 0.858496 0.529060 0.806454 0.033 Uiso 1 1 calc R U . . .
C302 C 0.93367(16) 0.55611(8) 0.7701(2) 0.0272(8) Uani 1 1 d . . . . .
H30C H 0.971254 0.544948 0.798168 0.033 Uiso 1 1 calc R U . . .
H30D H 0.948510 0.563064 0.720515 0.033 Uiso 1 1 calc R U . . .
C303 C 0.96367(16) 0.60660(8) 0.8133(2) 0.0290(8) Uani 1 1 d . . . . .
H30E H 0.966435 0.614425 0.760627 0.035 Uiso 1 1 calc R U . . .
H30F H 1.008329 0.598732 0.832399 0.035 Uiso 1 1 calc R U . . .
C304 C 0.94315(17) 0.63247(8) 0.8638(2) 0.0309(8) Uani 1 1 d . . . . .
H30G H 0.939543 0.624713 0.916406 0.037 Uiso 1 1 calc R U . . .
H30H H 0.976764 0.649339 0.865850 0.037 Uiso 1 1 calc R U . . .
C305 C 0.8612(2) 0.67250(8) 0.8646(2) 0.0354(9) Uani 1 1 d . . . . .
H30I H 0.889710 0.689440 0.847447 0.043 Uiso 1 1 calc R U . . .
H30J H 0.867348 0.671390 0.921051 0.043 Uiso 1 1 calc R U . . .
C306 C 0.7893(2) 0.67914(8) 0.8397(2) 0.0363(9) Uani 1 1 d . . . . .
H30K H 0.760884 0.666020 0.870074 0.044 Uiso 1 1 calc R U . . .
H30L H 0.779824 0.701084 0.851645 0.044 Uiso 1 1 calc R U . . .
C307 C 0.83750(18) 0.55524(7) 0.63023(19) 0.0244(7) Uani 1 1 d . . . . .
H30M H 0.803924 0.546686 0.591278 0.029 Uiso 1 1 calc R U . . .
H30N H 0.881345 0.545797 0.622247 0.029 Uiso 1 1 calc R U . . .
C308 C 0.84165(16) 0.59016(7) 0.62086(17) 0.0204(7) Uani 1 1 d . . . . .
H30O H 0.798634 0.600021 0.630675 0.024 Uiso 1 1 calc R U . . .
H30P H 0.877324 0.598879 0.657011 0.024 Uiso 1 1 calc R U . . .
C311 C 0.8074(2) 0.68474(9) 0.6279(2) 0.0453(11) Uani 1 1 d D . . . .
H31E H 0.760125 0.682667 0.607583 0.054 Uiso 0.709(5) 1 calc R U P A 1
H31F H 0.827804 0.701554 0.599173 0.054 Uiso 0.709(5) 1 calc R U P A 1
H31G H 0.814930 0.702818 0.594842 0.054 Uiso 0.291(5) 1 calc R U P A 2
H31H H 0.764833 0.674434 0.610210 0.054 Uiso 0.291(5) 1 calc R U P A 2
C312 C 0.8102(2) 0.69348(8) 0.7110(2) 0.0330(9) Uani 1 1 d . . . . .
H31I H 0.857353 0.692639 0.732614 0.040 Uiso 1 1 calc R U . . .
H31J H 0.794830 0.715223 0.714975 0.040 Uiso 1 1 calc R U . . .
C313 C 0.76180(19) 0.52550(8) 0.7043(2) 0.0319(8) Uani 1 1 d . . . . .
H31K H 0.755431 0.518499 0.756935 0.038 Uiso 1 1 calc R U . . .
H31L H 0.773206 0.507022 0.674517 0.038 Uiso 1 1 calc R U . . .
C314 C 0.69669(19) 0.53873(9) 0.6694(2) 0.0350(9) Uani 1 1 d . . . . .
H31M H 0.701887 0.545599 0.616396 0.042 Uiso 1 1 calc R U . . .
H31N H 0.661457 0.522594 0.667715 0.042 Uiso 1 1 calc R U . . .
C315 C 0.61635(17) 0.57821(10) 0.6871(2) 0.0372(10) Uani 1 1 d . . . . .
H31O H 0.579088 0.563485 0.692133 0.045 Uiso 1 1 calc R U . . .
H31P H 0.616940 0.583913 0.632562 0.045 Uiso 1 1 calc R U . . .
C316 C 0.60677(16) 0.60669(10) 0.7341(2) 0.0368(10) Uani 1 1 d . . . . .
H31Q H 0.561800 0.615552 0.720678 0.044 Uiso 1 1 calc R U . . .
H31R H 0.610335 0.601232 0.789104 0.044 Uiso 1 1 calc R U . . .
C317 C 0.65080(19) 0.65618(9) 0.7637(2) 0.0395(10) Uani 1 1 d . . . . .
H31S H 0.661030 0.651384 0.818624 0.047 Uiso 1 1 calc R U . . .
H31T H 0.604461 0.664190 0.756622 0.047 Uiso 1 1 calc R U . . .
C318 C 0.6984(2) 0.68038(9) 0.7396(2) 0.0391(10) Uani 1 1 d . . . . .
H31U H 0.690367 0.683275 0.683622 0.047 Uiso 1 1 calc R U . . .
H31V H 0.687784 0.700286 0.764075 0.047 Uiso 1 1 calc R U . . .
Cs51 Cs 0.25915(2) 0.59626(2) 0.69338(2) 0.01718(5) Uani 1 1 d . . . . .
Cu41 Cu 0.25252(2) 0.62037(2) 0.50515(2) 0.01519(8) Uani 1 1 d . . . . .
O501 O 0.10683(10) 0.58425(5) 0.71161(11) 0.0166(4) Uani 1 1 d . . . . .
O502 O 0.15562(10) 0.64323(5) 0.67748(13) 0.0207(5) Uani 1 1 d . . . . .
O503 O 0.17164(10) 0.59125(5) 0.97368(12) 0.0169(4) Uani 1 1 d . . . . .
O504 O 0.18460(11) 0.66022(5) 0.96914(12) 0.0221(5) Uani 1 1 d . . . . .
O505 O 0.34074(10) 0.55551(5) 0.79560(12) 0.0201(5) Uani 1 1 d . . . . .
O506 O 0.37078(10) 0.61977(5) 0.81161(12) 0.0187(4) Uani 1 1 d . . . . .
N401 N 0.22849(11) 0.57464(5) 0.50444(13) 0.0112(5) Uani 1 1 d . . . . .
N402 N 0.34816(11) 0.60955(5) 0.54964(13) 0.0111(5) Uani 1 1 d . . . . .
N403 N 0.27570(11) 0.66523(5) 0.51491(14) 0.0114(5) Uani 1 1 d . . . . .
N404 N 0.15715(11) 0.63044(5) 0.46632(13) 0.0106(5) Uani 1 1 d . . . . .
N501 N 0.19975(12) 0.54408(6) 0.80694(14) 0.0160(5) Uani 1 1 d . . . . .
N502 N 0.26012(12) 0.66604(6) 0.78290(14) 0.0170(5) Uani 1 1 d . . . . .
C401 C 0.10884(13) 0.57697(6) 0.45561(16) 0.0108(5) Uani 1 1 d . . . . .
C402 C 0.16634(14) 0.56156(6) 0.48075(16) 0.0124(6) Uani 1 1 d . . . . .
C403 C 0.17090(14) 0.52812(7) 0.49002(17) 0.0146(6) Uani 1 1 d . . . . .
H403 H 0.135535 0.513696 0.479275 0.018 Uiso 1 1 calc R U . . .
C404 C 0.23411(14) 0.52110(6) 0.51655(17) 0.0149(6) Uani 1 1 d . . . . .
H404 H 0.251216 0.500887 0.527720 0.018 Uiso 1 1 calc R U . . .
C405 C 0.27128(14) 0.54993(6) 0.52496(16) 0.0124(6) Uani 1 1 d . . . . .
C406 C 0.33798(14) 0.55154(6) 0.55002(16) 0.0122(6) Uani 1 1 d . . . . .
C407 C 0.37534(13) 0.57979(6) 0.56011(16) 0.0117(5) Uani 1 1 d . . . . .
C408 C 0.44354(14) 0.58170(7) 0.58387(16) 0.0137(6) Uani 1 1 d . . . . .
H408 H 0.473366 0.564796 0.594174 0.016 Uiso 1 1 calc R U . . .
C409 C 0.45928(14) 0.61319(7) 0.58952(16) 0.0146(6) Uani 1 1 d . . . . .
H409 H 0.501904 0.621789 0.604836 0.018 Uiso 1 1 calc R U . . .
C410 C 0.40077(13) 0.62975(6) 0.56849(16) 0.0116(5) Uani 1 1 d . . . . .
C411 C 0.39444(13) 0.66318(6) 0.56671(16) 0.0114(5) Uani 1 1 d . . . . .
C412 C 0.33722(13) 0.67845(6) 0.54087(16) 0.0115(5) Uani 1 1 d . . . . .
C413 C 0.33343(14) 0.71170(6) 0.52946(17) 0.0132(6) Uani 1 1 d . . . . .
H413 H 0.368135 0.726176 0.543043 0.016 Uiso 1 1 calc R U . . .
C414 C 0.27242(14) 0.71861(7) 0.49636(17) 0.0148(6) Uani 1 1 d . . . . .
H414 H 0.256789 0.738693 0.481292 0.018 Uiso 1 1 calc R U . . .
C415 C 0.23488(13) 0.69003(6) 0.48780(16) 0.0113(5) Uani 1 1 d . . . . .
C416 C 0.16955(13) 0.68830(6) 0.45857(16) 0.0121(5) Uani 1 1 d . . . . .
C417 C 0.13112(13) 0.65993(6) 0.45225(16) 0.0116(5) Uani 1 1 d . . . . .
C418 C 0.06263(13) 0.65837(6) 0.42994(17) 0.0138(6) Uani 1 1 d . . . . .
H418 H 0.033508 0.675407 0.418101 0.017 Uiso 1 1 calc R U . . .
C419 C 0.04531(14) 0.62695(6) 0.42841(16) 0.0133(6) Uani 1 1 d . . . . .
H419 H 0.002269 0.618478 0.414692 0.016 Uiso 1 1 calc R U . . .
C420 C 0.10360(13) 0.61038(6) 0.45097(15) 0.0112(5) Uani 1 1 d . . . . .
C421 C 0.04761(14) 0.55826(6) 0.43210(16) 0.0128(6) Uani 1 1 d . . . . .
C422 C -0.01060(14) 0.56067(7) 0.46995(17) 0.0145(6) Uani 1 1 d . . . . .
H422 H -0.012153 0.575058 0.510777 0.017 Uiso 1 1 calc R U . . .
C423 C -0.06631(14) 0.54248(7) 0.44920(17) 0.0154(6) Uani 1 1 d . . . . .
H423 H -0.105338 0.544465 0.475910 0.019 Uiso 1 1 calc R U . . .
C424 C -0.06511(14) 0.52147(7) 0.38971(17) 0.0168(6) Uani 1 1 d . . . . .
H424 H -0.102958 0.508782 0.376040 0.020 Uiso 1 1 calc R U . . .
C425 C -0.00825(15) 0.51902(7) 0.35007(18) 0.0191(6) Uani 1 1 d . . . . .
H425 H -0.007479 0.505002 0.308376 0.023 Uiso 1 1 calc R U . . .
C426 C 0.04749(14) 0.53714(7) 0.37156(17) 0.0167(6) Uani 1 1 d . . . . .
H426 H 0.086351 0.535130 0.344559 0.020 Uiso 1 1 calc R U . . .
C427 C 0.37580(14) 0.52204(6) 0.56560(17) 0.0142(6) Uani 1 1 d . . . . .
C428 C 0.39367(16) 0.51219(7) 0.64049(19) 0.0224(7) Uani 1 1 d . . . . .
H428 H 0.381308 0.524364 0.682180 0.027 Uiso 1 1 calc R U . . .
C429 C 0.42926(18) 0.48484(8) 0.6546(2) 0.0322(8) Uani 1 1 d . . . . .
H429 H 0.440344 0.478278 0.705748 0.039 Uiso 1 1 calc R U . . .
C430 C 0.44869(17) 0.46706(8) 0.5945(2) 0.0327(9) Uani 1 1 d . . . . .
H430 H 0.473344 0.448450 0.604300 0.039 Uiso 1 1 calc R U . . .
C431 C 0.43192(16) 0.47661(7) 0.5203(2) 0.0293(8) Uani 1 1 d . . . . .
H431 H 0.444996 0.464506 0.478793 0.035 Uiso 1 1 calc R U . . .
C432 C 0.39597(15) 0.50387(7) 0.50604(19) 0.0209(7) Uani 1 1 d . . . . .
H432 H 0.384943 0.510245 0.454729 0.025 Uiso 1 1 calc R U . . .
C433 C 0.45499(13) 0.68175(6) 0.59276(16) 0.0112(5) Uani 1 1 d . . . . .
C434 C 0.45479(14) 0.70222(6) 0.65499(16) 0.0133(6) Uani 1 1 d . . . . .
H434 H 0.415662 0.703884 0.681650 0.016 Uiso 1 1 calc R U . . .
C435 C 0.51030(14) 0.72007(7) 0.67853(17) 0.0153(6) Uani 1 1 d . . . . .
H435 H 0.508815 0.733770 0.720768 0.018 Uiso 1 1 calc R U . . .
C436 C 0.56830(14) 0.71792(7) 0.64022(17) 0.0160(6) Uani 1 1 d . . . . .
H436 H 0.606392 0.730159 0.655903 0.019 Uiso 1 1 calc R U . . .
C437 C 0.56957(14) 0.69767(7) 0.57891(17) 0.0156(6) Uani 1 1 d . . . . .
H437 H 0.608985 0.695925 0.552786 0.019 Uiso 1 1 calc R U . . .
C438 C 0.51389(14) 0.67994(7) 0.55533(16) 0.0138(6) Uani 1 1 d . . . . .
H438 H 0.515709 0.666311 0.513007 0.017 Uiso 1 1 calc R U . . .
C439 C 0.13527(13) 0.71739(6) 0.43043(17) 0.0136(6) Uani 1 1 d . . . . .
C440 C 0.11306(16) 0.73953(7) 0.4797(2) 0.0230(7) Uani 1 1 d . . . . .
H440 H 0.119073 0.736015 0.533304 0.028 Uiso 1 1 calc R U . . .
C441 C 0.08215(17) 0.76678(7) 0.4527(2) 0.0277(8) Uani 1 1 d . . . . .
H441 H 0.067467 0.781617 0.487675 0.033 Uiso 1 1 calc R U . . .
C442 C 0.07286(16) 0.77224(7) 0.3754(2) 0.0285(8) Uani 1 1 d . . . . .
H442 H 0.051753 0.790790 0.356657 0.034 Uiso 1 1 calc R U . . .
C443 C 0.09463(19) 0.75038(8) 0.3251(2) 0.0338(8) Uani 1 1 d . . . . .
H443 H 0.088355 0.753997 0.271574 0.041 Uiso 1 1 calc R U . . .
C444 C 0.12553(17) 0.72327(7) 0.35225(19) 0.0251(7) Uani 1 1 d . . . . .
H444 H 0.140228 0.708518 0.317082 0.030 Uiso 1 1 calc R U . . .
C501 C 0.13311(15) 0.53499(7) 0.77097(18) 0.0197(6) Uani 1 1 d . . . . .
H50A H 0.099071 0.539201 0.807327 0.024 Uiso 1 1 calc R U . . .
H50B H 0.133034 0.512375 0.760904 0.024 Uiso 1 1 calc R U . . .
C502 C 0.11363(15) 0.55190(7) 0.69690(18) 0.0197(6) Uani 1 1 d . . . . .
H50C H 0.148301 0.548642 0.660781 0.024 Uiso 1 1 calc R U . . .
H50D H 0.070799 0.543555 0.673299 0.024 Uiso 1 1 calc R U . . .
C503 C 0.08445(16) 0.60048(7) 0.64300(17) 0.0212(7) Uani 1 1 d . . . . .
H50E H 0.037757 0.594455 0.627031 0.025 Uiso 1 1 calc R U . . .
H50F H 0.112609 0.594558 0.601665 0.025 Uiso 1 1 calc R U . . .
C504 C 0.08809(15) 0.63493(8) 0.65487(19) 0.0223(7) Uani 1 1 d . . . . .
H50G H 0.072640 0.645787 0.606906 0.027 Uiso 1 1 calc R U . . .
H50H H 0.058833 0.641138 0.694921 0.027 Uiso 1 1 calc R U . . .
C505 C 0.16758(16) 0.67576(7) 0.67922(19) 0.0234(7) Uani 1 1 d . . . . .
H50I H 0.136810 0.686043 0.712532 0.028 Uiso 1 1 calc R U . . .
H50J H 0.159523 0.684504 0.627107 0.028 Uiso 1 1 calc R U . . .
C506 C 0.23938(16) 0.68149(7) 0.70965(18) 0.0234(7) Uani 1 1 d . . . . .
H50K H 0.269095 0.674389 0.670902 0.028 Uiso 1 1 calc R U . . .
H50L H 0.246071 0.704142 0.716212 0.028 Uiso 1 1 calc R U . . .
C507 C 0.19835(15) 0.55206(7) 0.88771(17) 0.0176(6) Uani 1 1 d . . . . .
H50M H 0.244074 0.557660 0.908789 0.021 Uiso 1 1 calc R U . . .
H50N H 0.184064 0.533648 0.915924 0.021 Uiso 1 1 calc R U . . .
C508 C 0.15149(15) 0.57883(7) 0.90030(17) 0.0186(6) Uani 1 1 d . . . . .
H50O H 0.154747 0.594864 0.860365 0.022 Uiso 1 1 calc R U . . .
H50P H 0.104679 0.571431 0.898378 0.022 Uiso 1 1 calc R U . . .
C509 C 0.12514(15) 0.61307(7) 1.00001(18) 0.0192(6) Uani 1 1 d . . . . .
H50Q H 0.136755 0.616936 1.055113 0.023 Uiso 1 1 calc R U . . .
H50R H 0.079895 0.603747 0.994499 0.023 Uiso 1 1 calc R U . . .
C510 C 0.12310(14) 0.64382(7) 0.95830(18) 0.0183(6) Uani 1 1 d . . . . .
H51A H 0.112376 0.640071 0.903000 0.022 Uiso 1 1 calc R U . . .
H51B H 0.086993 0.656785 0.976659 0.022 Uiso 1 1 calc R U . . .
C511 C 0.23014(15) 0.65373(7) 0.91259(18) 0.0199(6) Uani 1 1 d . . . . .
H51C H 0.224303 0.631944 0.895348 0.024 Uiso 1 1 calc R U . . .
H51D H 0.276606 0.656175 0.935570 0.024 Uiso 1 1 calc R U . . .
C512 C 0.21878(15) 0.67529(7) 0.84414(18) 0.0190(6) Uani 1 1 d . . . . .
H51E H 0.171014 0.674741 0.824815 0.023 Uiso 1 1 calc R U . . .
H51F H 0.229991 0.696839 0.860111 0.023 Uiso 1 1 calc R U . . .
C513 C 0.24932(15) 0.51983(7) 0.79546(19) 0.0221(7) Uani 1 1 d . . . . .
H51G H 0.249767 0.515928 0.739938 0.027 Uiso 1 1 calc R U . . .
H51H H 0.234942 0.500400 0.819379 0.027 Uiso 1 1 calc R U . . .
C514 C 0.31999(15) 0.52732(7) 0.82770(19) 0.0221(7) Uani 1 1 d . . . . .
H51I H 0.321442 0.529285 0.883995 0.027 Uiso 1 1 calc R U . . .
H51J H 0.350567 0.510329 0.815457 0.027 Uiso 1 1 calc R U . . .
C515 C 0.40381(14) 0.56675(8) 0.82699(18) 0.0214(7) Uani 1 1 d . . . . .
H51K H 0.439286 0.551582 0.817675 0.026 Uiso 1 1 calc R U . . .
H51L H 0.403152 0.569563 0.882886 0.026 Uiso 1 1 calc R U . . .
C516 C 0.41795(15) 0.59711(8) 0.79017(18) 0.0214(7) Uani 1 1 d . . . . .
H51M H 0.463952 0.603985 0.806832 0.026 Uiso 1 1 calc R U . . .
H51N H 0.414380 0.594715 0.733899 0.026 Uiso 1 1 calc R U . . .
C517 C 0.37861(15) 0.64887(7) 0.77401(18) 0.0206(7) Uani 1 1 d . . . . .
H51O H 0.368783 0.646306 0.718161 0.025 Uiso 1 1 calc R U . . .
H51P H 0.425306 0.656197 0.783723 0.025 Uiso 1 1 calc R U . . .
C518 C 0.33128(15) 0.67247(7) 0.80382(19) 0.0212(7) Uani 1 1 d . . . . .
H51Q H 0.338839 0.673235 0.860243 0.025 Uiso 1 1 calc R U . . .
H51R H 0.342168 0.693210 0.783962 0.025 Uiso 1 1 calc R U . . .
Cs61 Cs 0.28779(2) 0.63631(2) 0.20148(2) 0.01320(4) Uani 1 1 d . . . . .
O601 O 0.14857(10) 0.61650(5) 0.21435(12) 0.0193(5) Uani 1 1 d . . . . .
O602 O 0.17919(10) 0.68269(5) 0.19667(12) 0.0175(4) Uani 1 1 d . . . . .
O603 O 0.35193(11) 0.61336(5) 0.34696(12) 0.0224(5) Uani 1 1 d . . . . .
O604 O 0.39444(11) 0.67399(5) 0.28901(12) 0.0205(5) Uani 1 1 d . . . . .
O605 O 0.34167(10) 0.58370(5) 0.11082(11) 0.0152(4) Uani 1 1 d . . . . .
O606 O 0.34609(10) 0.64699(4) 0.05648(12) 0.0152(4) Uani 1 1 d . . . . .
N601 N 0.26608(13) 0.56945(6) 0.24962(15) 0.0195(6) Uani 1 1 d . . . . .
N602 N 0.31522(12) 0.70315(6) 0.15264(15) 0.0166(5) Uani 1 1 d . . . . .
C601 C 0.19283(16) 0.56506(7) 0.2405(2) 0.0245(7) Uani 1 1 d . . . . .
H60A H 0.181664 0.545950 0.268035 0.029 Uiso 1 1 calc R U . . .
H60B H 0.179120 0.561752 0.185569 0.029 Uiso 1 1 calc R U . . .
C602 C 0.15222(17) 0.59167(7) 0.2690(2) 0.0257(7) Uani 1 1 d . . . . .
H60C H 0.106570 0.584368 0.277018 0.031 Uiso 1 1 calc R U . . .
H60D H 0.173331 0.599230 0.318507 0.031 Uiso 1 1 calc R U . . .
C603 C 0.10999(15) 0.64174(7) 0.23952(19) 0.0211(7) Uani 1 1 d . . . . .
H60E H 0.127098 0.647930 0.291848 0.025 Uiso 1 1 calc R U . . .
H60F H 0.062770 0.635258 0.240810 0.025 Uiso 1 1 calc R U . . .
C604 C 0.11432(14) 0.66882(7) 0.18586(18) 0.0201(7) Uani 1 1 d . . . . .
H60G H 0.105934 0.661629 0.132360 0.024 Uiso 1 1 calc R U . . .
H60H H 0.079774 0.684387 0.195721 0.024 Uiso 1 1 calc R U . . .
C605 C 0.18910(15) 0.70635(7) 0.14189(19) 0.0217(7) Uani 1 1 d . . . . .
H60I H 0.152296 0.721678 0.141128 0.026 Uiso 1 1 calc R U . . .
H60J H 0.189059 0.697067 0.090299 0.026 Uiso 1 1 calc R U . . .
C606 C 0.25551(15) 0.72235(7) 0.16294(19) 0.0214(7) Uani 1 1 d . . . . .
H60K H 0.257716 0.741323 0.131434 0.026 Uiso 1 1 calc R U . . .
H60L H 0.256971 0.728919 0.217088 0.026 Uiso 1 1 calc R U . . .
C607 C 0.29250(18) 0.56544(8) 0.33033(19) 0.0277(8) Uani 1 1 d . . . . .
H60M H 0.296224 0.542952 0.341522 0.033 Uiso 1 1 calc R U . . .
H60N H 0.259861 0.574286 0.363628 0.033 Uiso 1 1 calc R U . . .
C608 C 0.35930(18) 0.58029(8) 0.35052(19) 0.0272(7) Uani 1 1 d . . . . .
H60O H 0.376675 0.573986 0.402673 0.033 Uiso 1 1 calc R U . . .
H60P H 0.391546 0.573414 0.314291 0.033 Uiso 1 1 calc R U . . .
C609 C 0.41152(16) 0.62959(8) 0.37168(18) 0.0257(7) Uani 1 1 d . . . . .
H60Q H 0.447440 0.624039 0.338796 0.031 Uiso 1 1 calc R U . . .
H60R H 0.426285 0.623638 0.424895 0.031 Uiso 1 1 calc R U . . .
C610 C 0.39878(17) 0.66390(8) 0.36743(18) 0.0268(8) Uani 1 1 d . . . . .
H61A H 0.356504 0.668769 0.390166 0.032 Uiso 1 1 calc R U . . .
H61B H 0.435530 0.675081 0.396956 0.032 Uiso 1 1 calc R U . . .
C611 C 0.37732(17) 0.70598(8) 0.28258(19) 0.0259(7) Uani 1 1 d . . . . .
H61C H 0.411489 0.718584 0.312475 0.031 Uiso 1 1 calc R U . . .
H61D H 0.333688 0.709564 0.303553 0.031 Uiso 1 1 calc R U . . .
C612 C 0.37325(16) 0.71576(7) 0.19954(18) 0.0216(7) Uani 1 1 d . . . . .
H61E H 0.371544 0.738710 0.196997 0.026 Uiso 1 1 calc R U . . .
H61F H 0.414574 0.709004 0.177236 0.026 Uiso 1 1 calc R U . . .
C613 C 0.29920(17) 0.54803(7) 0.19961(18) 0.0207(7) Uani 1 1 d . . . . .
H61G H 0.277901 0.527363 0.202110 0.025 Uiso 1 1 calc R U . . .
H61H H 0.346580 0.545784 0.219551 0.025 Uiso 1 1 calc R U . . .
C614 C 0.29686(15) 0.55800(7) 0.11678(17) 0.0175(6) Uani 1 1 d . . . . .
H61I H 0.310377 0.540538 0.084803 0.021 Uiso 1 1 calc R U . . .
H61J H 0.250782 0.564228 0.098484 0.021 Uiso 1 1 calc R U . . .
C615 C 0.34544(16) 0.59262(7) 0.03312(17) 0.0176(6) Uani 1 1 d . . . . .
H61K H 0.299788 0.595664 0.008229 0.021 Uiso 1 1 calc R U . . .
H61L H 0.367361 0.575975 0.005415 0.021 Uiso 1 1 calc R U . . .
C616 C 0.38466(14) 0.62224(7) 0.02933(17) 0.0167(6) Uani 1 1 d . . . . .
H61M H 0.427558 0.620418 0.061233 0.020 Uiso 1 1 calc R U . . .
H61N H 0.394596 0.626351 -0.024023 0.020 Uiso 1 1 calc R U . . .
C617 C 0.37681(14) 0.67659(7) 0.05138(17) 0.0167(6) Uani 1 1 d . . . . .
H61O H 0.389955 0.679918 -0.001106 0.020 Uiso 1 1 calc R U . . .
H61P H 0.417593 0.677605 0.087153 0.020 Uiso 1 1 calc R U . . .
C618 C 0.32796(15) 0.70157(7) 0.07121(17) 0.0174(6) Uani 1 1 d . . . . .
H61Q H 0.345303 0.721944 0.055803 0.021 Uiso 1 1 calc R U . . .
H61R H 0.284894 0.697993 0.040686 0.021 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.0690
-1 2 -1 0.1922
1 2 -1 0.1202
0 1 0 0.1652
-1 2 1 0.1334
0 0 -1 0.2113
1 -2 1 0.1787
2 -1 1 0.1696
1 -2 -1 0.2267
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
O201 Cs21 O202 55.18(6) . . ?
O201 Cs21 O205 103.23(6) . . ?
O201 Cs21 N102 97.58(6) . . ?
O201 Cs21 N202 102.02(6) . . ?
O201 Cs21 C115 121.65(6) . . ?
O202 Cs21 O205 134.28(6) . . ?
O202 Cs21 N102 95.02(6) . . ?
O202 Cs21 N202 56.93(7) . . ?
O202 Cs21 C115 107.20(6) . . ?
O205 Cs21 N102 129.70(5) . . ?
O205 Cs21 N202 97.80(6) . . ?
O205 Cs21 C115 117.81(6) . . ?
O206 Cs21 O201 140.78(6) . . ?
O206 Cs21 O202 113.19(6) . . ?
O206 Cs21 O205 55.40(6) . . ?
O206 Cs21 N102 121.51(6) . . ?
O206 Cs21 N202 56.30(6) . . ?
O206 Cs21 C115 97.43(6) . . ?
N102 Cs21 C115 24.09(6) . . ?
N202 Cs21 N102 121.92(6) . . ?
N202 Cs21 C115 110.76(6) . . ?
O301 Cs31 O306 136.72(6) . . ?
O301 Cs31 N104 93.73(6) . . ?
O301 Cs31 N301 57.29(7) . . ?
O301 Cs31 N302 99.66(7) . . ?
O301 Cs31 C105 103.72(6) . . ?
O302 Cs31 O301 55.35(6) . . ?
O302 Cs31 O306 104.90(6) . . ?
O302 Cs31 N104 96.65(6) . . ?
O302 Cs31 N301 102.94(6) . . ?
O302 Cs31 N302 50.95(7) . . ?
O302 Cs31 C105 120.71(6) . . ?
O305 Cs31 O301 113.94(6) . . ?
O305 Cs31 O302 142.05(6) . . ?
O305 Cs31 O306 55.27(7) . . ?
O305 Cs31 N104 121.15(6) . . ?
O305 Cs31 N301 56.68(7) . . ?
O305 Cs31 N302 105.06(7) . . ?
O305 Cs31 C105 96.86(7) . . ?
O306 Cs31 N104 128.68(6) . . ?
O306 Cs31 N301 99.27(7) . . ?
O306 Cs31 N302 54.51(7) . . ?
O306 Cs31 C105 118.61(6) . . ?
N104 Cs31 N302 120.76(6) . . ?
N104 Cs31 C105 24.38(6) . . ?
N301 Cs31 N104 120.62(6) . . ?
N301 Cs31 N302 114.96(6) . . ?
N301 Cs31 C105 107.22(6) . . ?
C105 Cs31 N302 137.80(6) . . ?
Cs31 Cu11 Cs21 179.038(13) . . ?
N101 Cu11 Cs21 73.73(7) . . ?
N101 Cu11 Cs31 105.43(7) . . ?
N102 Cu11 Cs21 63.15(7) . . ?
N102 Cu11 Cs31 117.43(7) . . ?
N102 Cu11 N101 89.39(9) . . ?
N102 Cu11 N103 90.52(9) . . ?
N102 Cu11 N104 179.84(11) . . ?
N103 Cu11 Cs21 106.04(6) . . ?
N103 Cu11 Cs31 74.79(6) . . ?
N103 Cu11 N101 179.78(11) . . ?
N103 Cu11 N104 89.62(9) . . ?
N104 Cu11 Cs21 116.73(7) . . ?
N104 Cu11 Cs31 62.69(7) . . ?
N104 Cu11 N101 90.47(9) . . ?
C311 O31A C32A 111.9(3) . . ?
C32B O31B C311 116.8(7) . . ?
C202 O201 Cs21 111.00(18) . . ?
C203 O201 Cs21 112.86(19) . . ?
C203 O201 C202 113.9(3) . . ?
C204 O202 Cs21 119.72(19) . . ?
C205 O202 Cs21 120.69(19) . . ?
C205 O202 C204 113.0(3) . . ?
C208 O203 C209 110.7(2) . . ?
C210 O204 C211 115.7(3) . . ?
C214 O205 Cs21 97.53(18) . . ?
C214 O205 C215 111.7(3) . . ?
C215 O205 Cs21 94.81(17) . . ?
C216 O206 Cs21 119.6(2) . . ?
C217 O206 Cs21 124.36(19) . . ?
C217 O206 C216 113.6(3) . . ?
C302 O301 Cs31 120.15(18) . . ?
C302 O301 C303 112.9(2) . . ?
C303 O301 Cs31 119.15(18) . . ?
C304 O302 Cs31 115.41(19) . . ?
C304 O302 C305 113.7(3) . . ?
C305 O302 Cs31 112.0(2) . . ?
C31B O303 C308 115.8(6) . . ?
C308 O303 C31A 116.5(3) . . ?
C314 O305 Cs31 124.2(2) . . ?
C314 O305 C315 114.4(3) . . ?
C315 O305 Cs31 119.3(2) . . ?
C316 O306 Cs31 96.01(18) . . ?
C316 O306 C317 111.9(3) . . ?
C317 O306 Cs31 96.96(19) . . ?
Cu11 N101 Cs21 73.51(6) . . ?
C117 N101 Cs21 83.55(15) . . ?
C117 N101 Cu11 127.12(18) . . ?
C120 N101 Cs21 125.73(17) . . ?
C120 N101 Cu11 126.61(18) . . ?
C120 N101 C117 105.6(2) . . ?
Cu11 N102 Cs21 82.90(7) . . ?
C112 N102 Cs21 107.95(16) . . ?
C112 N102 Cu11 126.55(18) . . ?
C115 N102 Cs21 84.80(15) . . ?
C115 N102 Cu11 127.49(18) . . ?
C115 N102 C112 105.8(2) . . ?
Cu11 N103 Cs31 72.63(6) . . ?
C107 N103 Cs31 84.60(15) . . ?
C107 N103 Cu11 126.91(18) . . ?
C110 N103 Cs31 127.85(16) . . ?
C110 N103 Cu11 126.62(18) . . ?
C110 N103 C107 105.4(2) . . ?
Cu11 N104 Cs31 83.22(7) . . ?
C102 N104 Cs31 106.09(16) . . ?
C102 N104 Cu11 126.25(18) . . ?
C102 N104 C105 106.1(2) . . ?
C105 N104 Cs31 83.72(15) . . ?
C105 N104 Cu11 127.61(18) . . ?
C201 N201 Cs21 77.54(17) . . ?
C201 N201 C207 110.2(3) . . ?
C201 N201 C213 110.5(3) . . ?
C207 N201 Cs21 140.5(2) . . ?
C207 N201 C213 109.5(3) . . ?
C213 N201 Cs21 102.97(19) . . ?
C206 N202 Cs21 98.65(19) . . ?
C206 N202 C212 112.3(3) . . ?
C206 N202 C218 109.9(3) . . ?
C212 N202 Cs21 121.83(17) . . ?
C218 N202 Cs21 100.62(19) . . ?
C218 N202 C212 112.2(3) . . ?
C301 N301 Cs31 97.88(18) . . ?
C301 N301 C307 112.4(3) . . ?
C301 N301 C313 109.7(3) . . ?
C307 N301 Cs31 122.93(17) . . ?
C313 N301 Cs31 100.65(19) . . ?
C313 N301 C307 111.8(3) . . ?
C306 N302 Cs31 80.17(18) . . ?
C312 N302 Cs31 138.1(2) . . ?
C312 N302 C306 109.8(3) . . ?
C318 N302 Cs31 103.5(2) . . ?
C318 N302 C306 110.8(3) . . ?
C318 N302 C312 109.7(3) . . ?
O303 C31A H31A 108.4 . . ?
O303 C31A H31B 108.4 . . ?
O303 C31A C32A 115.5(4) . . ?
H31A C31A H31B 107.5 . . ?
C32A C31A H31A 108.4 . . ?
C32A C31A H31B 108.4 . . ?
O303 C31B H31C 108.5 . . ?
O303 C31B H31D 108.5 . . ?
O303 C31B C32B 115.0(10) . . ?
H31C C31B H31D 107.5 . . ?
C32B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
O31A C32A C31A 110.1(4) . . ?
O31A C32A H32A 109.6 . . ?
O31A C32A H32B 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.2 . . ?
O31B C32B C31B 113.9(9) . . ?
O31B C32B H32C 108.8 . . ?
O31B C32B H32D 108.8 . . ?
C31B C32B H32C 108.8 . . ?
C31B C32B H32D 108.8 . . ?
H32C C32B H32D 107.7 . . ?
C102 C101 C120 124.8(3) . . ?
C102 C101 C121 117.5(2) . . ?
C120 C101 C121 117.6(2) . . ?
N104 C102 Cs31 53.58(14) . . ?
N104 C102 C101 126.4(3) . . ?
N104 C102 C103 109.5(2) . . ?
C101 C102 Cs31 113.10(18) . . ?
C101 C102 C103 124.1(3) . . ?
C103 C102 Cs31 99.39(18) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 C102 107.3(2) . . ?
C104 C103 H103 126.3 . . ?
C103 C104 H104 126.1 . . ?
C103 C104 C105 107.8(3) . . ?
C105 C104 H104 126.1 . . ?
N104 C105 Cs31 71.90(14) . . ?
N104 C105 C104 109.2(2) . . ?
C104 C105 Cs31 108.56(18) . . ?
C106 C105 Cs31 88.59(17) . . ?
C106 C105 N104 125.7(2) . . ?
C106 C105 C104 125.0(3) . . ?
C105 C106 Cs31 68.69(15) . . ?
C105 C106 C107 124.1(3) . . ?
C105 C106 C127 117.9(2) . . ?
C107 C106 Cs31 85.44(16) . . ?
C107 C106 C127 117.9(2) . . ?
C127 C106 Cs31 121.21(17) . . ?
N103 C107 Cs31 73.67(14) . . ?
N103 C107 C106 125.5(2) . . ?
N103 C107 C108 109.7(2) . . ?
C106 C107 Cs31 72.59(15) . . ?
C106 C107 C108 124.8(3) . . ?
C108 C107 Cs31 129.99(18) . . ?
C107 C108 H108 126.2 . . ?
C109 C108 C107 107.5(2) . . ?
C109 C108 H108 126.2 . . ?
C108 C109 H109 126.4 . . ?
C108 C109 C110 107.2(2) . . ?
C110 C109 H109 126.4 . . ?
N103 C110 C109 110.3(2) . . ?
N103 C110 C111 125.1(2) . . ?
C111 C110 C109 124.6(2) . . ?
C110 C111 C133 118.7(2) . . ?
C112 C111 C110 125.2(2) . . ?
C112 C111 C133 116.0(2) . . ?
N102 C112 Cs21 52.11(13) . . ?
N102 C112 C113 109.1(2) . . ?
C111 C112 Cs21 111.93(18) . . ?
C111 C112 N102 125.5(2) . . ?
C111 C112 C113 125.4(3) . . ?
C113 C112 Cs21 100.94(18) . . ?
C112 C113 H113 126.0 . . ?
C114 C113 C112 108.1(3) . . ?
C114 C113 H113 126.0 . . ?
C113 C114 H114 126.3 . . ?
C113 C114 C115 107.4(3) . . ?
C115 C114 H114 126.3 . . ?
N102 C115 Cs21 71.11(14) . . ?
N102 C115 C114 109.6(2) . . ?
C114 C115 Cs21 111.02(18) . . ?
C116 C115 Cs21 87.09(17) . . ?
C116 C115 N102 125.8(2) . . ?
C116 C115 C114 124.6(3) . . ?
C115 C116 Cs21 70.29(15) . . ?
C115 C116 C117 124.0(3) . . ?
C115 C116 C139 118.1(2) . . ?
C117 C116 Cs21 82.93(16) . . ?
C117 C116 C139 117.9(2) . . ?
C139 C116 Cs21 122.33(18) . . ?
N101 C117 Cs21 74.61(14) . . ?
N101 C117 C116 125.8(2) . . ?
N101 C117 C118 109.8(2) . . ?
C116 C117 Cs21 74.93(15) . . ?
C116 C117 C118 124.3(3) . . ?
C118 C117 Cs21 127.02(19) . . ?
C117 C118 H118 126.4 . . ?
C119 C118 C117 107.2(2) . . ?
C119 C118 H118 126.4 . . ?
C118 C119 H119 126.3 . . ?
C118 C119 C120 107.4(2) . . ?
C120 C119 H119 126.3 . . ?
N101 C120 C101 125.2(2) . . ?
N101 C120 C119 110.0(2) . . ?
C101 C120 C119 124.8(2) . . ?
C122 C121 C101 120.1(3) . . ?
C126 C121 C101 121.9(3) . . ?
C126 C121 C122 118.0(3) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.4(3) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.4 . . ?
C125 C124 C123 119.2(3) . . ?
C125 C124 H124 120.4 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.6(3) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 121.0(3) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C128 C127 C106 120.9(3) . . ?
C132 C127 C106 121.3(3) . . ?
C132 C127 C128 117.7(3) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 C127 120.8(3) . . ?
C129 C128 H128 119.6 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.3(3) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 H130 120.3 . . ?
C131 C130 C129 119.4(3) . . ?
C131 C130 H130 120.3 . . ?
C130 C131 H131 119.8 . . ?
C130 C131 C132 120.3(3) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 H132 119.3 . . ?
C131 C132 C127 121.4(3) . . ?
C131 C132 H132 119.3 . . ?
C134 C133 C111 121.6(2) . . ?
C138 C133 C111 120.6(3) . . ?
C138 C133 C134 117.8(3) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 C133 120.9(3) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 119.8 . . ?
C136 C135 C134 120.4(3) . . ?
C136 C135 H135 119.8 . . ?
C135 C136 H136 120.4 . . ?
C137 C136 C135 119.3(3) . . ?
C137 C136 H136 120.4 . . ?
C136 C137 H137 119.9 . . ?
C136 C137 C138 120.3(3) . . ?
C138 C137 H137 119.9 . . ?
C133 C138 H138 119.3 . . ?
C137 C138 C133 121.4(3) . . ?
C137 C138 H138 119.3 . . ?
C140 C139 C116 121.0(3) . . ?
C140 C139 C144 118.0(3) . . ?
C144 C139 C116 121.0(3) . . ?
C139 C140 H140 119.5 . . ?
C139 C140 C141 121.0(3) . . ?
C141 C140 H140 119.5 . . ?
C140 C141 H141 119.9 . . ?
C142 C141 C140 120.2(3) . . ?
C142 C141 H141 119.9 . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.8(3) . . ?
C143 C142 H142 120.1 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0(3) . . ?
C144 C143 H143 120.0 . . ?
C139 C144 H144 119.5 . . ?
C143 C144 C139 120.9(3) . . ?
C143 C144 H144 119.5 . . ?
Cs21 C201 H20A 158.5 . . ?
Cs21 C201 H20B 51.5 . . ?
N201 C201 Cs21 78.54(16) . . ?
N201 C201 H20A 108.5 . . ?
N201 C201 H20B 108.5 . . ?
N201 C201 C202 115.0(3) . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 Cs21 85.33(18) . . ?
C202 C201 H20A 108.5 . . ?
C202 C201 H20B 108.5 . . ?
Cs21 C202 H20C 98.2 . . ?
Cs21 C202 H20D 151.0 . . ?
O201 C202 Cs21 48.08(14) . . ?
O201 C202 C201 109.9(3) . . ?
O201 C202 H20C 109.7 . . ?
O201 C202 H20D 109.7 . . ?
C201 C202 Cs21 70.84(17) . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
Cs21 C203 H20E 156.5 . . ?
Cs21 C203 H20F 81.3 . . ?
O201 C203 Cs21 46.75(15) . . ?
O201 C203 H20E 110.1 . . ?
O201 C203 H20F 110.1 . . ?
O201 C203 C204 108.0(3) . . ?
H20E C203 H20F 108.4 . . ?
C204 C203 Cs21 85.15(19) . . ?
C204 C203 H20E 110.1 . . ?
C204 C203 H20F 110.1 . . ?
O202 C204 C203 109.6(3) . . ?
O202 C204 H20G 109.7 . . ?
O202 C204 H20H 109.7 . . ?
C203 C204 H20G 109.7 . . ?
C203 C204 H20H 109.7 . . ?
H20G C204 H20H 108.2 . . ?
O202 C205 H20I 109.7 . . ?
O202 C205 H20J 109.7 . . ?
O202 C205 C206 109.9(3) . . ?
H20I C205 H20J 108.2 . . ?
C206 C205 H20I 109.7 . . ?
C206 C205 H20J 109.7 . . ?
Cs21 C206 H20K 70.9 . . ?
Cs21 C206 H20L 163.6 . . ?
N202 C206 Cs21 58.45(16) . . ?
N202 C206 C205 115.0(3) . . ?
N202 C206 H20K 108.5 . . ?
N202 C206 H20L 108.5 . . ?
C205 C206 Cs21 87.08(19) . . ?
C205 C206 H20K 108.5 . . ?
C205 C206 H20L 108.5 . . ?
H20K C206 H20L 107.5 . . ?
N201 C207 H20M 108.4 . . ?
N201 C207 H20N 108.4 . . ?
N201 C207 C208 115.5(3) . . ?
H20M C207 H20N 107.5 . . ?
C208 C207 H20M 108.4 . . ?
C208 C207 H20N 108.4 . . ?
O203 C208 C207 109.0(3) . . ?
O203 C208 H20O 109.9 . . ?
O203 C208 H20P 109.9 . . ?
C207 C208 H20O 109.9 . . ?
C207 C208 H20P 109.9 . . ?
H20O C208 H20P 108.3 . . ?
O203 C209 H20Q 109.8 . . ?
O203 C209 H20R 109.8 . . ?
O203 C209 C210 109.4(3) . . ?
H20Q C209 H20R 108.3 . . ?
C210 C209 H20Q 109.8 . . ?
C210 C209 H20R 109.8 . . ?
O204 C210 C209 114.9(3) . . ?
O204 C210 H21A 108.5 . . ?
O204 C210 H21B 108.5 . . ?
C209 C210 H21A 108.5 . . ?
C209 C210 H21B 108.5 . . ?
H21A C210 H21B 107.5 . . ?
O204 C211 H21C 110.5 . . ?
O204 C211 H21D 110.5 . . ?
O204 C211 C212 106.0(3) . . ?
H21C C211 H21D 108.7 . . ?
C212 C211 H21C 110.5 . . ?
C212 C211 H21D 110.5 . . ?
N202 C212 C211 110.4(3) . . ?
N202 C212 H21E 109.6 . . ?
N202 C212 H21F 109.6 . . ?
C211 C212 H21E 109.6 . . ?
C211 C212 H21F 109.6 . . ?
H21E C212 H21F 108.1 . . ?
N201 C213 H21G 108.3 . . ?
N201 C213 H21H 108.3 . . ?
N201 C213 C214 116.1(3) . . ?
H21G C213 H21H 107.4 . . ?
C214 C213 H21G 108.3 . . ?
C214 C213 H21H 108.3 . . ?
Cs21 C214 H21I 151.3 . . ?
Cs21 C214 H21J 58.8 . . ?
O205 C214 Cs21 59.50(15) . . ?
O205 C214 C213 110.3(3) . . ?
O205 C214 H21I 109.6 . . ?
O205 C214 H21J 109.6 . . ?
C213 C214 Cs21 99.11(19) . . ?
C213 C214 H21I 109.6 . . ?
C213 C214 H21J 109.6 . . ?
H21I C214 H21J 108.1 . . ?
Cs21 C215 H21K 62.6 . . ?
Cs21 C215 H21L 160.0 . . ?
O205 C215 Cs21 61.64(15) . . ?
O205 C215 H21K 109.7 . . ?
O205 C215 H21L 109.7 . . ?
O205 C215 C216 109.6(3) . . ?
H21K C215 H21L 108.2 . . ?
C216 C215 Cs21 90.21(19) . . ?
C216 C215 H21K 109.7 . . ?
C216 C215 H21L 109.7 . . ?
Cs21 C216 H21M 118.3 . . ?
Cs21 C216 H21N 131.2 . . ?
O206 C216 Cs21 41.67(15) . . ?
O206 C216 C215 108.2(3) . . ?
O206 C216 H21M 110.1 . . ?
O206 C216 H21N 110.1 . . ?
C215 C216 Cs21 67.08(17) . . ?
C215 C216 H21M 110.1 . . ?
C215 C216 H21N 110.1 . . ?
H21M C216 H21N 108.4 . . ?
O206 C217 H21O 109.8 . . ?
O206 C217 H21P 109.8 . . ?
O206 C217 C218 109.2(3) . . ?
H21O C217 H21P 108.3 . . ?
C218 C217 H21O 109.8 . . ?
C218 C217 H21P 109.8 . . ?
Cs21 C218 H21Q 164.0 . . ?
Cs21 C218 H21R 74.1 . . ?
N202 C218 Cs21 56.88(16) . . ?
N202 C218 C217 114.4(3) . . ?
N202 C218 H21Q 108.7 . . ?
N202 C218 H21R 108.7 . . ?
C217 C218 Cs21 85.14(19) . . ?
C217 C218 H21Q 108.7 . . ?
C217 C218 H21R 108.7 . . ?
H21Q C218 H21R 107.6 . . ?
Cs31 C301 H30A 163.5 . . ?
Cs31 C301 H30B 70.0 . . ?
N301 C301 Cs31 58.98(15) . . ?
N301 C301 H30A 108.6 . . ?
N301 C301 H30B 108.6 . . ?
N301 C301 C302 114.8(3) . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 Cs31 87.33(18) . . ?
C302 C301 H30A 108.6 . . ?
C302 C301 H30B 108.6 . . ?
O301 C302 C301 110.0(3) . . ?
O301 C302 H30C 109.7 . . ?
O301 C302 H30D 109.7 . . ?
C301 C302 H30C 109.7 . . ?
C301 C302 H30D 109.7 . . ?
H30C C302 H30D 108.2 . . ?
Cs31 C303 H30E 102.1 . . ?
Cs31 C303 H30F 145.4 . . ?
O301 C303 Cs31 42.32(13) . . ?
O301 C303 H30E 109.8 . . ?
O301 C303 H30F 109.8 . . ?
O301 C303 C304 109.5(3) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 Cs31 73.80(18) . . ?
C304 C303 H30E 109.8 . . ?
C304 C303 H30F 109.8 . . ?
Cs31 C304 H30G 84.4 . . ?
Cs31 C304 H30H 155.0 . . ?
O302 C304 Cs31 44.82(14) . . ?
O302 C304 C303 107.5(3) . . ?
O302 C304 H30G 110.2 . . ?
O302 C304 H30H 110.2 . . ?
C303 C304 Cs31 83.75(18) . . ?
C303 C304 H30G 110.2 . . ?
C303 C304 H30H 110.2 . . ?
H30G C304 H30H 108.5 . . ?
Cs31 C305 H30I 149.5 . . ?
Cs31 C305 H30J 99.7 . . ?
O302 C305 Cs31 47.18(15) . . ?
O302 C305 H30I 109.8 . . ?
O302 C305 H30J 109.8 . . ?
O302 C305 C306 109.6(3) . . ?
H30I C305 H30J 108.2 . . ?
C306 C305 Cs31 70.5(2) . . ?
C306 C305 H30I 109.8 . . ?
C306 C305 H30J 109.8 . . ?
Cs31 C306 H30K 54.1 . . ?
Cs31 C306 H30L 160.5 . . ?
N302 C306 Cs31 75.47(17) . . ?
N302 C306 C305 115.0(3) . . ?
N302 C306 H30K 108.5 . . ?
N302 C306 H30L 108.5 . . ?
C305 C306 Cs31 85.84(19) . . ?
C305 C306 H30K 108.5 . . ?
C305 C306 H30L 108.5 . . ?
H30K C306 H30L 107.5 . . ?
N301 C307 H30M 109.6 . . ?
N301 C307 H30N 109.6 . . ?
N301 C307 C308 110.5(2) . . ?
H30M C307 H30N 108.1 . . ?
C308 C307 H30M 109.6 . . ?
C308 C307 H30N 109.6 . . ?
O303 C308 C307 106.3(2) . . ?
O303 C308 H30O 110.5 . . ?
O303 C308 H30P 110.5 . . ?
C307 C308 H30O 110.5 . . ?
C307 C308 H30P 110.5 . . ?
H30O C308 H30P 108.7 . . ?
O31A C311 H31E 109.2 . . ?
O31A C311 H31F 109.2 . . ?
O31A C311 C312 112.3(3) . . ?
O31B C311 H31G 112.1 . . ?
O31B C311 H31H 112.1 . . ?
H31E C311 H31F 107.9 . . ?
H31G C311 H31H 109.8 . . ?
C312 C311 O31B 98.1(4) . . ?
C312 C311 H31E 109.2 . . ?
C312 C311 H31F 109.2 . . ?
C312 C311 H31G 112.1 . . ?
C312 C311 H31H 112.1 . . ?
N302 C312 C311 114.8(3) . . ?
N302 C312 H31I 108.6 . . ?
N302 C312 H31J 108.6 . . ?
C311 C312 H31I 108.6 . . ?
C311 C312 H31J 108.6 . . ?
H31I C312 H31J 107.5 . . ?
Cs31 C313 H31K 74.6 . . ?
Cs31 C313 H31L 164.0 . . ?
N301 C313 Cs31 56.68(16) . . ?
N301 C313 H31K 108.6 . . ?
N301 C313 H31L 108.6 . . ?
N301 C313 C314 114.5(3) . . ?
H31K C313 H31L 107.6 . . ?
C314 C313 Cs31 84.9(2) . . ?
C314 C313 H31K 108.6 . . ?
C314 C313 H31L 108.6 . . ?
O305 C314 C313 109.3(3) . . ?
O305 C314 H31M 109.8 . . ?
O305 C314 H31N 109.8 . . ?
C313 C314 H31M 109.8 . . ?
C313 C314 H31N 109.8 . . ?
H31M C314 H31N 108.3 . . ?
Cs31 C315 H31O 131.3 . . ?
Cs31 C315 H31P 118.3 . . ?
O305 C315 Cs31 41.93(16) . . ?
O305 C315 H31O 110.0 . . ?
O305 C315 H31P 110.0 . . ?
O305 C315 C316 108.4(3) . . ?
H31O C315 H31P 108.4 . . ?
C316 C315 Cs31 67.02(18) . . ?
C316 C315 H31O 110.0 . . ?
C316 C315 H31P 110.0 . . ?
Cs31 C316 H31Q 160.0 . . ?
Cs31 C316 H31R 63.4 . . ?
O306 C316 Cs31 60.68(15) . . ?
O306 C316 C315 108.9(3) . . ?
O306 C316 H31Q 109.9 . . ?
O306 C316 H31R 109.9 . . ?
C315 C316 Cs31 90.05(19) . . ?
C315 C316 H31Q 109.9 . . ?
C315 C316 H31R 109.9 . . ?
H31Q C316 H31R 108.3 . . ?
Cs31 C317 H31S 59.1 . . ?
Cs31 C317 H31T 152.1 . . ?
O306 C317 Cs31 59.71(16) . . ?
O306 C317 H31S 109.6 . . ?
O306 C317 H31T 109.6 . . ?
O306 C317 C318 110.2(3) . . ?
H31S C317 H31T 108.1 . . ?
C318 C317 Cs31 98.3(2) . . ?
C318 C317 H31S 109.6 . . ?
C318 C317 H31T 109.6 . . ?
N302 C318 C317 115.8(3) . . ?
N302 C318 H31U 108.3 . . ?
N302 C318 H31V 108.3 . . ?
C317 C318 H31U 108.3 . . ?
C317 C318 H31V 108.3 . . ?
H31U C318 H31V 107.4 . . ?
O501 Cs51 N401 87.54(5) . . ?
O501 Cs51 N402 135.07(6) . . ?
O501 Cs51 N501 54.65(6) . . ?
O501 Cs51 N502 93.81(5) . . ?
O502 Cs51 O501 55.17(6) . . ?
O502 Cs51 O505 147.30(6) . . ?
O502 Cs51 O506 108.02(6) . . ?
O502 Cs51 N401 91.56(6) . . ?
O502 Cs51 N402 103.76(6) . . ?
O502 Cs51 N501 103.99(6) . . ?
O502 Cs51 N502 53.26(6) . . ?
O505 Cs51 O501 109.83(6) . . ?
O505 Cs51 O506 56.35(6) . . ?
O505 Cs51 N401 118.37(6) . . ?
O505 Cs51 N402 105.44(6) . . ?
O505 Cs51 N501 55.20(6) . . ?
O505 Cs51 N502 105.50(6) . . ?
O506 Cs51 O501 129.88(5) . . ?
O506 Cs51 N401 142.55(5) . . ?
O506 Cs51 N402 92.81(5) . . ?
O506 Cs51 N501 95.48(6) . . ?
O506 Cs51 N502 54.78(6) . . ?
N402 Cs51 N401 50.85(5) . . ?
N402 Cs51 N501 146.88(6) . . ?
N402 Cs51 N502 102.76(6) . . ?
N501 Cs51 N401 110.70(6) . . ?
N501 Cs51 N502 108.21(6) . . ?
N502 Cs51 N401 132.72(6) . . ?
N401 Cu41 Cs51 72.79(7) . . ?
N401 Cu41 N402 89.78(9) . . ?
N402 Cu41 Cs51 67.07(6) . . ?
N403 Cu41 Cs51 102.66(7) . . ?
N403 Cu41 N401 175.40(10) . . ?
N403 Cu41 N402 89.05(9) . . ?
N403 Cu41 N404 91.63(9) . . ?
N404 Cu41 Cs51 110.24(7) . . ?
N404 Cu41 N401 89.34(9) . . ?
N404 Cu41 N402 177.31(9) . . ?
C502 O501 Cs51 91.93(15) . . ?
C502 O501 C503 110.7(2) . . ?
C503 O501 Cs51 94.19(16) . . ?
C504 O502 Cs51 120.61(18) . . ?
C505 O502 Cs51 124.60(17) . . ?
C505 O502 C504 114.1(2) . . ?
C508 O503 C509 113.4(2) . . ?
C510 O504 C511 114.1(2) . . ?
C514 O505 Cs51 126.36(17) . . ?
C514 O505 C515 114.8(2) . . ?
C515 O505 Cs51 118.00(18) . . ?
C516 O506 Cs51 93.34(16) . . ?
C517 O506 Cs51 94.50(16) . . ?
C517 O506 C516 112.0(2) . . ?
Cu41 N401 Cs51 73.07(7) . . ?
C402 N401 Cs51 118.48(16) . . ?
C402 N401 Cu41 126.76(18) . . ?
C405 N401 Cs51 84.34(15) . . ?
C405 N401 Cu41 126.74(18) . . ?
C405 N401 C402 106.5(2) . . ?
Cu41 N402 Cs51 77.30(6) . . ?
C407 N402 Cs51 88.31(15) . . ?
C407 N402 Cu41 126.62(18) . . ?
C410 N402 Cs51 112.38(16) . . ?
C410 N402 Cu41 127.88(18) . . ?
C410 N402 C407 105.2(2) . . ?
C412 N403 Cu41 127.99(18) . . ?
C412 N403 C415 105.9(2) . . ?
C415 N403 Cu41 125.67(18) . . ?
C417 N404 Cu41 125.97(18) . . ?
C420 N404 Cu41 128.83(18) . . ?
C420 N404 C417 105.2(2) . . ?
C501 N501 Cs51 106.36(17) . . ?
C507 N501 Cs51 117.67(17) . . ?
C507 N501 C501 112.6(2) . . ?
C507 N501 C513 111.6(2) . . ?
C513 N501 Cs51 96.81(17) . . ?
C513 N501 C501 110.6(2) . . ?
C506 N502 Cs51 90.32(17) . . ?
C512 N502 Cs51 126.78(17) . . ?
C512 N502 C506 112.4(2) . . ?
C512 N502 C518 111.3(2) . . ?
C518 N502 Cs51 104.50(17) . . ?
C518 N502 C506 109.2(2) . . ?
C402 C401 C420 123.8(2) . . ?
C402 C401 C421 118.5(2) . . ?
C420 C401 C421 117.8(2) . . ?
N401 C402 C403 108.7(2) . . ?
C401 C402 N401 127.3(3) . . ?
C401 C402 C403 124.0(3) . . ?
C402 C403 H403 126.0 . . ?
C404 C403 C402 108.0(2) . . ?
C404 C403 H403 126.0 . . ?
C403 C404 H404 126.1 . . ?
C403 C404 C405 107.7(3) . . ?
C405 C404 H404 126.1 . . ?
N401 C405 Cs51 72.92(14) . . ?
N401 C405 C404 109.1(2) . . ?
C404 C405 Cs51 119.32(17) . . ?
C406 C405 Cs51 80.80(16) . . ?
C406 C405 N401 127.3(2) . . ?
C406 C405 C404 123.7(3) . . ?
C405 C406 Cs51 77.27(16) . . ?
C405 C406 C407 124.6(3) . . ?
C405 C406 C427 118.8(2) . . ?
C407 C406 Cs51 73.62(15) . . ?
C407 C406 C427 116.6(2) . . ?
C427 C406 Cs51 124.61(18) . . ?
N402 C407 Cs51 68.23(13) . . ?
N402 C407 C406 124.6(2) . . ?
C406 C407 Cs51 83.34(15) . . ?
C408 C407 Cs51 118.49(18) . . ?
C408 C407 N402 110.2(2) . . ?
C408 C407 C406 125.1(3) . . ?
C407 C408 H408 126.6 . . ?
C409 C408 C407 106.8(2) . . ?
C409 C408 H408 126.6 . . ?
C408 C409 H409 126.3 . . ?
C408 C409 C410 107.3(2) . . ?
C410 C409 H409 126.3 . . ?
N402 C410 C409 110.4(2) . . ?
N402 C410 C411 123.8(2) . . ?
C409 C410 C411 125.8(3) . . ?
C410 C411 C433 117.3(2) . . ?
C412 C411 C410 123.8(2) . . ?
C412 C411 C433 118.9(2) . . ?
N403 C412 C413 108.8(2) . . ?
C411 C412 N403 127.3(2) . . ?
C411 C412 C413 123.7(3) . . ?
C412 C413 H413 125.8 . . ?
C414 C413 C412 108.3(2) . . ?
C414 C413 H413 125.8 . . ?
C413 C414 H414 126.1 . . ?
C413 C414 C415 107.7(3) . . ?
C415 C414 H414 126.1 . . ?
N403 C415 C414 109.2(2) . . ?
C416 C415 N403 126.8(2) . . ?
C416 C415 C414 124.1(3) . . ?
C415 C416 C417 124.3(3) . . ?
C415 C416 C439 118.6(2) . . ?
C417 C416 C439 117.1(2) . . ?
N404 C417 C416 124.7(2) . . ?
N404 C417 C418 110.6(2) . . ?
C418 C417 C416 124.6(3) . . ?
C417 C418 H418 126.6 . . ?
C419 C418 C417 106.8(2) . . ?
C419 C418 H418 126.6 . . ?
C418 C419 H419 126.6 . . ?
C418 C419 C420 106.7(2) . . ?
C420 C419 H419 126.6 . . ?
N404 C420 C401 123.9(2) . . ?
N404 C420 C419 110.7(2) . . ?
C419 C420 C401 125.4(2) . . ?
C422 C421 C401 121.9(3) . . ?
C422 C421 C426 117.5(3) . . ?
C426 C421 C401 120.5(2) . . ?
C421 C422 H422 119.3 . . ?
C423 C422 C421 121.4(3) . . ?
C423 C422 H422 119.3 . . ?
C422 C423 H423 119.9 . . ?
C424 C423 C422 120.2(3) . . ?
C424 C423 H423 119.9 . . ?
C423 C424 H424 120.2 . . ?
C423 C424 C425 119.7(3) . . ?
C425 C424 H424 120.2 . . ?
C424 C425 H425 120.1 . . ?
C424 C425 C426 119.8(3) . . ?
C426 C425 H425 120.1 . . ?
C421 C426 H426 119.3 . . ?
C425 C426 C421 121.4(3) . . ?
C425 C426 H426 119.3 . . ?
C428 C427 C406 121.1(3) . . ?
C432 C427 C406 121.0(3) . . ?
C432 C427 C428 117.9(3) . . ?
C427 C428 H428 119.6 . . ?
C429 C428 C427 120.8(3) . . ?
C429 C428 H428 119.6 . . ?
C428 C429 H429 119.8 . . ?
C430 C429 C428 120.4(3) . . ?
C430 C429 H429 119.8 . . ?
C429 C430 H430 120.3 . . ?
C431 C430 C429 119.5(3) . . ?
C431 C430 H430 120.3 . . ?
C430 C431 H431 119.9 . . ?
C430 C431 C432 120.2(3) . . ?
C432 C431 H431 119.9 . . ?
C427 C432 H432 119.4 . . ?
C431 C432 C427 121.3(3) . . ?
C431 C432 H432 119.4 . . ?
C434 C433 C411 121.3(2) . . ?
C438 C433 C411 121.5(2) . . ?
C438 C433 C434 117.2(2) . . ?
C433 C434 H434 119.2 . . ?
C435 C434 C433 121.7(3) . . ?
C435 C434 H434 119.2 . . ?
C434 C435 H435 120.0 . . ?
C434 C435 C436 120.1(3) . . ?
C436 C435 H435 120.0 . . ?
C435 C436 H436 120.5 . . ?
C437 C436 C435 119.1(3) . . ?
C437 C436 H436 120.5 . . ?
C436 C437 H437 119.6 . . ?
C436 C437 C438 120.7(3) . . ?
C438 C437 H437 119.6 . . ?
C433 C438 H438 119.4 . . ?
C437 C438 C433 121.3(3) . . ?
C437 C438 H438 119.4 . . ?
C440 C439 C416 122.3(3) . . ?
C440 C439 C444 117.7(3) . . ?
C444 C439 C416 120.1(3) . . ?
C439 C440 H440 119.2 . . ?
C439 C440 C441 121.6(3) . . ?
C441 C440 H440 119.2 . . ?
C440 C441 H441 120.0 . . ?
C442 C441 C440 120.0(3) . . ?
C442 C441 H441 120.0 . . ?
C441 C442 H442 120.4 . . ?
C441 C442 C443 119.3(3) . . ?
C443 C442 H442 120.4 . . ?
C442 C443 H443 119.7 . . ?
C442 C443 C444 120.5(3) . . ?
C444 C443 H443 119.7 . . ?
C439 C444 H444 119.6 . . ?
C443 C444 C439 120.9(3) . . ?
C443 C444 H444 119.6 . . ?
N501 C501 H50A 108.9 . . ?
N501 C501 H50B 108.9 . . ?
N501 C501 C502 113.4(2) . . ?
H50A C501 H50B 107.7 . . ?
C502 C501 H50A 108.9 . . ?
C502 C501 H50B 108.9 . . ?
Cs51 C502 H50C 55.5 . . ?
Cs51 C502 H50D 152.7 . . ?
O501 C502 Cs51 64.01(13) . . ?
O501 C502 C501 109.7(2) . . ?
O501 C502 H50C 109.7 . . ?
O501 C502 H50D 109.7 . . ?
C501 C502 Cs51 97.03(17) . . ?
C501 C502 H50C 109.7 . . ?
C501 C502 H50D 109.7 . . ?
H50C C502 H50D 108.2 . . ?
Cs51 C503 H50E 161.7 . . ?
Cs51 C503 H50F 63.7 . . ?
O501 C503 Cs51 62.07(14) . . ?
O501 C503 H50E 109.4 . . ?
O501 C503 H50F 109.4 . . ?
O501 C503 C504 111.0(2) . . ?
H50E C503 H50F 108.0 . . ?
C504 C503 Cs51 88.88(17) . . ?
C504 C503 H50E 109.4 . . ?
C504 C503 H50F 109.4 . . ?
Cs51 C504 H50G 124.6 . . ?
Cs51 C504 H50H 124.7 . . ?
O502 C504 Cs51 40.68(13) . . ?
O502 C504 C503 108.7(3) . . ?
O502 C504 H50G 109.9 . . ?
O502 C504 H50H 109.9 . . ?
C503 C504 Cs51 68.05(16) . . ?
C503 C504 H50G 109.9 . . ?
C503 C504 H50H 109.9 . . ?
H50G C504 H50H 108.3 . . ?
Cs51 C505 H50I 132.2 . . ?
Cs51 C505 H50J 115.7 . . ?
O502 C505 Cs51 37.87(13) . . ?
O502 C505 H50I 109.9 . . ?
O502 C505 H50J 109.9 . . ?
O502 C505 C506 108.8(3) . . ?
H50I C505 H50J 108.3 . . ?
C506 C505 Cs51 71.94(17) . . ?
C506 C505 H50I 109.9 . . ?
C506 C505 H50J 109.9 . . ?
Cs51 C506 H50K 64.3 . . ?
Cs51 C506 H50L 166.1 . . ?
N502 C506 Cs51 66.20(15) . . ?
N502 C506 C505 115.1(3) . . ?
N502 C506 H50K 108.5 . . ?
N502 C506 H50L 108.5 . . ?
C505 C506 Cs51 85.19(18) . . ?
C505 C506 H50K 108.5 . . ?
C505 C506 H50L 108.5 . . ?
H50K C506 H50L 107.5 . . ?
N501 C507 H50M 109.1 . . ?
N501 C507 H50N 109.1 . . ?
N501 C507 C508 112.5(2) . . ?
H50M C507 H50N 107.8 . . ?
C508 C507 H50M 109.1 . . ?
C508 C507 H50N 109.1 . . ?
O503 C508 C507 106.6(2) . . ?
O503 C508 H50O 110.4 . . ?
O503 C508 H50P 110.4 . . ?
C507 C508 H50O 110.4 . . ?
C507 C508 H50P 110.4 . . ?
H50O C508 H50P 108.6 . . ?
O503 C509 H50Q 108.7 . . ?
O503 C509 H50R 108.7 . . ?
O503 C509 C510 114.3(2) . . ?
H50Q C509 H50R 107.6 . . ?
C510 C509 H50Q 108.7 . . ?
C510 C509 H50R 108.7 . . ?
O504 C510 C509 112.5(3) . . ?
O504 C510 H51A 109.1 . . ?
O504 C510 H51B 109.1 . . ?
C509 C510 H51A 109.1 . . ?
C509 C510 H51B 109.1 . . ?
H51A C510 H51B 107.8 . . ?
O504 C511 H51C 109.3 . . ?
O504 C511 H51D 109.3 . . ?
O504 C511 C512 111.5(2) . . ?
H51C C511 H51D 108.0 . . ?
C512 C511 H51C 109.3 . . ?
C512 C511 H51D 109.3 . . ?
N502 C512 C511 110.9(2) . . ?
N502 C512 H51E 109.5 . . ?
N502 C512 H51F 109.5 . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 108.0 . . ?
Cs51 C513 H51G 71.0 . . ?
Cs51 C513 H51H 166.1 . . ?
N501 C513 Cs51 60.39(15) . . ?
N501 C513 H51G 108.5 . . ?
N501 C513 H51H 108.5 . . ?
N501 C513 C514 114.9(3) . . ?
H51G C513 H51H 107.5 . . ?
C514 C513 Cs51 84.66(17) . . ?
C514 C513 H51G 108.5 . . ?
C514 C513 H51H 108.5 . . ?
O505 C514 C513 109.3(3) . . ?
O505 C514 H51I 109.8 . . ?
O505 C514 H51J 109.8 . . ?
C513 C514 H51I 109.8 . . ?
C513 C514 H51J 109.8 . . ?
H51I C514 H51J 108.3 . . ?
Cs51 C515 H51K 130.0 . . ?
Cs51 C515 H51L 119.9 . . ?
O505 C515 Cs51 42.67(13) . . ?
O505 C515 H51K 109.9 . . ?
O505 C515 H51L 109.9 . . ?
O505 C515 C516 109.0(3) . . ?
H51K C515 H51L 108.3 . . ?
C516 C515 Cs51 66.63(16) . . ?
C516 C515 H51K 109.9 . . ?
C516 C515 H51L 109.9 . . ?
Cs51 C516 H51M 160.0 . . ?
Cs51 C516 H51N 61.7 . . ?
O506 C516 Cs51 62.44(14) . . ?
O506 C516 C515 109.2(2) . . ?
O506 C516 H51M 109.8 . . ?
O506 C516 H51N 109.8 . . ?
C515 C516 Cs51 90.15(17) . . ?
C515 C516 H51M 109.8 . . ?
C515 C516 H51N 109.8 . . ?
H51M C516 H51N 108.3 . . ?
Cs51 C517 H51O 57.0 . . ?
Cs51 C517 H51P 151.7 . . ?
O506 C517 Cs51 61.51(14) . . ?
O506 C517 H51O 109.8 . . ?
O506 C517 H51P 109.8 . . ?
O506 C517 C518 109.4(2) . . ?
H51O C517 H51P 108.2 . . ?
C518 C517 Cs51 98.37(17) . . ?
C518 C517 H51O 109.8 . . ?
C518 C517 H51P 109.8 . . ?
N502 C518 C517 114.3(3) . . ?
N502 C518 H51Q 108.7 . . ?
N502 C518 H51R 108.7 . . ?
C517 C518 H51Q 108.7 . . ?
C517 C518 H51R 108.7 . . ?
H51Q C518 H51R 107.6 . . ?
O601 Cs61 O602 59.73(6) . . ?
O601 Cs61 O604 139.14(6) . . ?
O601 Cs61 O605 101.93(5) . . ?
O601 Cs61 N601 63.00(6) . . ?
O601 Cs61 N602 119.12(6) . . ?
O602 Cs61 O604 98.15(6) . . ?
O602 Cs61 O605 142.04(6) . . ?
O602 Cs61 N601 121.72(6) . . ?
O602 Cs61 N602 60.42(6) . . ?
O603 Cs61 O601 100.67(6) . . ?
O603 Cs61 O602 121.45(6) . . ?
O603 Cs61 O604 59.66(6) . . ?
O603 Cs61 O605 93.20(6) . . ?
O603 Cs61 N601 60.12(7) . . ?
O603 Cs61 N602 118.94(6) . . ?
O604 Cs61 O605 113.80(6) . . ?
O604 Cs61 N601 118.79(7) . . ?
O604 Cs61 N602 59.94(6) . . ?
O605 Cs61 N601 60.16(6) . . ?
O605 Cs61 N602 118.43(6) . . ?
O606 Cs61 O601 124.26(6) . . ?
O606 Cs61 O602 102.53(6) . . ?
O606 Cs61 O603 129.21(6) . . ?
O606 Cs61 O604 92.32(6) . . ?
O606 Cs61 O605 58.15(5) . . ?
O606 Cs61 N601 117.86(6) . . ?
O606 Cs61 N602 60.99(6) . . ?
N601 Cs61 N602 177.86(7) . . ?
C602 O601 Cs61 105.76(18) . . ?
C603 O601 Cs61 110.23(16) . . ?
C603 O601 C602 111.1(2) . . ?
C604 O602 Cs61 112.50(16) . . ?
C605 O602 Cs61 110.98(16) . . ?
C605 O602 C604 112.7(2) . . ?
C608 O603 Cs61 114.15(18) . . ?
C609 O603 Cs61 113.37(17) . . ?
C609 O603 C608 113.2(3) . . ?
C610 O604 Cs61 108.03(17) . . ?
C611 O604 Cs61 109.00(18) . . ?
C611 O604 C610 111.3(2) . . ?
C614 O605 Cs61 106.61(15) . . ?
C615 O605 Cs61 110.63(15) . . ?
C615 O605 C614 111.2(2) . . ?
C616 O606 Cs61 116.26(16) . . ?
C617 O606 Cs61 113.75(16) . . ?
C617 O606 C616 113.5(2) . . ?
C601 N601 Cs61 104.78(18) . . ?
C601 N601 C607 111.2(2) . . ?
C607 N601 Cs61 109.14(18) . . ?
C613 N601 Cs61 110.21(16) . . ?
C613 N601 C601 110.5(2) . . ?
C613 N601 C607 110.8(3) . . ?
C606 N602 Cs61 108.91(16) . . ?
C612 N602 Cs61 109.98(18) . . ?
C612 N602 C606 109.7(2) . . ?
C612 N602 C618 111.5(2) . . ?
C618 N602 Cs61 106.11(16) . . ?
C618 N602 C606 110.6(2) . . ?
Cs61 C601 H60A 156.9 . . ?
Cs61 C601 H60B 92.6 . . ?
N601 C601 Cs61 52.54(14) . . ?
N601 C601 H60A 108.5 . . ?
N601 C601 H60B 108.5 . . ?
N601 C601 C602 115.1(3) . . ?
H60A C601 H60B 107.5 . . ?
C602 C601 Cs61 74.56(16) . . ?
C602 C601 H60A 108.5 . . ?
C602 C601 H60B 108.5 . . ?
Cs61 C602 H60C 161.4 . . ?
Cs61 C602 H60D 80.5 . . ?
O601 C602 Cs61 51.78(13) . . ?
O601 C602 C601 110.0(2) . . ?
O601 C602 H60C 109.7 . . ?
O601 C602 H60D 109.7 . . ?
C601 C602 Cs61 81.58(16) . . ?
C601 C602 H60C 109.7 . . ?
C601 C602 H60D 109.7 . . ?
H60C C602 H60D 108.2 . . ?
Cs61 C603 H60E 85.4 . . ?
Cs61 C603 H60F 158.1 . . ?
O601 C603 Cs61 48.52(13) . . ?
O601 C603 H60E 109.8 . . ?
O601 C603 H60F 109.8 . . ?
O601 C603 C604 109.6(2) . . ?
H60E C603 H60F 108.2 . . ?
C604 C603 Cs61 80.13(16) . . ?
C604 C603 H60E 109.8 . . ?
C604 C603 H60F 109.8 . . ?
Cs61 C604 H60G 92.0 . . ?
Cs61 C604 H60H 154.4 . . ?
O602 C604 Cs61 46.81(13) . . ?
O602 C604 C603 109.9(2) . . ?
O602 C604 H60G 109.7 . . ?
O602 C604 H60H 109.7 . . ?
C603 C604 Cs61 76.50(16) . . ?
C603 C604 H60G 109.7 . . ?
C603 C604 H60H 109.7 . . ?
H60G C604 H60H 108.2 . . ?
Cs61 C605 H60I 157.8 . . ?
Cs61 C605 H60J 83.6 . . ?
O602 C605 Cs61 47.98(13) . . ?
O602 C605 H60I 109.8 . . ?
O602 C605 H60J 109.8 . . ?
O602 C605 C606 109.2(3) . . ?
H60I C605 H60J 108.3 . . ?
C606 C605 Cs61 82.15(17) . . ?
C606 C605 H60I 109.8 . . ?
C606 C605 H60J 109.8 . . ?
Cs61 C606 H60K 152.5 . . ?
Cs61 C606 H60L 96.7 . . ?
N602 C606 Cs61 49.56(13) . . ?
N602 C606 C605 114.8(2) . . ?
N602 C606 H60K 108.6 . . ?
N602 C606 H60L 108.6 . . ?
C605 C606 Cs61 74.61(16) . . ?
C605 C606 H60K 108.6 . . ?
C605 C606 H60L 108.6 . . ?
H60K C606 H60L 107.5 . . ?
Cs61 C607 H60M 154.5 . . ?
Cs61 C607 H60N 93.3 . . ?
N601 C607 Cs61 49.23(14) . . ?
N601 C607 H60M 108.6 . . ?
N601 C607 H60N 108.6 . . ?
N601 C607 C608 114.7(3) . . ?
H60M C607 H60N 107.6 . . ?
C608 C607 Cs61 77.01(17) . . ?
C608 C607 H60M 108.6 . . ?
C608 C607 H60N 108.6 . . ?
Cs61 C608 H60O 154.8 . . ?
Cs61 C608 H60P 88.7 . . ?
O603 C608 Cs61 45.48(14) . . ?
O603 C608 C607 109.0(3) . . ?
O603 C608 H60O 109.9 . . ?
O603 C608 H60P 109.9 . . ?
C607 C608 Cs61 80.07(18) . . ?
C607 C608 H60O 109.9 . . ?
C607 C608 H60P 109.9 . . ?
H60O C608 H60P 108.3 . . ?
Cs61 C609 H60Q 91.1 . . ?
Cs61 C609 H60R 154.4 . . ?
O603 C609 Cs61 46.18(13) . . ?
O603 C609 H60Q 109.8 . . ?
O603 C609 H60R 109.8 . . ?
O603 C609 C610 109.5(3) . . ?
H60Q C609 H60R 108.2 . . ?
C610 C609 Cs61 77.57(17) . . ?
C610 C609 H60Q 109.8 . . ?
C610 C609 H60R 109.8 . . ?
Cs61 C610 H61A 84.6 . . ?
Cs61 C610 H61B 159.8 . . ?
O604 C610 Cs61 50.33(13) . . ?
O604 C610 C609 110.0(3) . . ?
O604 C610 H61A 109.7 . . ?
O604 C610 H61B 109.7 . . ?
C609 C610 Cs61 79.18(18) . . ?
C609 C610 H61A 109.7 . . ?
C609 C610 H61B 109.7 . . ?
H61A C610 H61B 108.2 . . ?
Cs61 C611 H61C 159.5 . . ?
Cs61 C611 H61D 81.6 . . ?
O604 C611 Cs61 49.80(14) . . ?
O604 C611 H61C 109.7 . . ?
O604 C611 H61D 109.7 . . ?
O604 C611 C612 109.8(3) . . ?
H61C C611 H61D 108.2 . . ?
C612 C611 Cs61 82.55(17) . . ?
C612 C611 H61C 109.7 . . ?
C612 C611 H61D 109.7 . . ?
Cs61 C612 H61E 151.5 . . ?
Cs61 C612 H61F 97.6 . . ?
N602 C612 Cs61 48.83(14) . . ?
N602 C612 C611 114.4(3) . . ?
N602 C612 H61E 108.7 . . ?
N602 C612 H61F 108.7 . . ?
C611 C612 Cs61 74.38(16) . . ?
C611 C612 H61E 108.7 . . ?
C611 C612 H61F 108.7 . . ?
H61E C612 H61F 107.6 . . ?
Cs61 C613 H61G 150.5 . . ?
Cs61 C613 H61H 98.7 . . ?
N601 C613 Cs61 48.56(13) . . ?
N601 C613 H61G 108.6 . . ?
N601 C613 H61H 108.6 . . ?
N601 C613 C614 114.6(2) . . ?
H61G C613 H61H 107.6 . . ?
C614 C613 Cs61 74.22(15) . . ?
C614 C613 H61G 108.6 . . ?
C614 C613 H61H 108.6 . . ?
Cs61 C614 H61I 161.2 . . ?
Cs61 C614 H61J 78.9 . . ?
O605 C614 Cs61 51.55(12) . . ?
O605 C614 C613 108.6(2) . . ?
O605 C614 H61I 110.0 . . ?
O605 C614 H61J 110.0 . . ?
C613 C614 Cs61 82.58(16) . . ?
C613 C614 H61I 110.0 . . ?
C613 C614 H61J 110.0 . . ?
H61I C614 H61J 108.3 . . ?
Cs61 C615 H61K 86.9 . . ?
Cs61 C615 H61L 157.8 . . ?
O605 C615 Cs61 48.63(12) . . ?
O605 C615 H61K 109.7 . . ?
O605 C615 H61L 109.7 . . ?
O605 C615 C616 109.9(2) . . ?
H61K C615 H61L 108.2 . . ?
C616 C615 Cs61 78.89(15) . . ?
C616 C615 H61K 109.7 . . ?
C616 C615 H61L 109.7 . . ?
Cs61 C616 H61M 92.4 . . ?
Cs61 C616 H61N 152.4 . . ?
O606 C616 Cs61 44.00(12) . . ?
O606 C616 C615 108.6(2) . . ?
O606 C616 H61M 110.0 . . ?
O606 C616 H61N 110.0 . . ?
C615 C616 Cs61 78.12(15) . . ?
C615 C616 H61M 110.0 . . ?
C615 C616 H61N 110.0 . . ?
H61M C616 H61N 108.3 . . ?
Cs61 C617 H61O 154.8 . . ?
Cs61 C617 H61P 89.5 . . ?
O606 C617 Cs61 45.84(12) . . ?
O606 C617 H61O 109.8 . . ?
O606 C617 H61P 109.8 . . ?
O606 C617 C618 109.2(2) . . ?
H61O C617 H61P 108.3 . . ?
C618 C617 Cs61 79.08(15) . . ?
C618 C617 H61O 109.8 . . ?
C618 C617 H61P 109.8 . . ?
Cs61 C618 H61Q 158.2 . . ?
Cs61 C618 H61R 89.5 . . ?
N602 C618 Cs61 51.71(13) . . ?
N602 C618 C617 115.1(2) . . ?
N602 C618 H61Q 108.5 . . ?
N602 C618 H61R 108.5 . . ?
C617 C618 Cs61 77.57(15) . . ?
C617 C618 H61Q 108.5 . . ?
C617 C618 H61R 108.5 . . ?
H61Q C618 H61R 107.5 . . ?
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
Cs21 O201 2.973(2) . ?
Cs21 O202 3.030(2) . ?
Cs21 O205 3.143(2) . ?
Cs21 O206 2.954(2) . ?
Cs21 N102 3.239(2) . ?
Cs21 N202 3.210(3) . ?
Cs21 C115 3.410(3) . ?
Cs31 O301 3.017(2) . ?
Cs31 O302 2.951(2) . ?
Cs31 O305 2.950(2) . ?
Cs31 O306 3.107(2) . ?
Cs31 N104 3.216(2) . ?
Cs31 N301 3.193(3) . ?
Cs31 N302 3.464(3) . ?
Cs31 C105 3.363(3) . ?
Cu11 N101 2.033(2) . ?
Cu11 N102 2.028(2) . ?
Cu11 N103 2.028(2) . ?
Cu11 N104 2.029(2) . ?
O31A C32A 1.418(5) . ?
O31A C311 1.320(5) . ?
O31B C32B 1.443(11) . ?
O31B C311 1.768(9) . ?
O201 C202 1.426(4) . ?
O201 C203 1.422(4) . ?
O202 C204 1.417(4) . ?
O202 C205 1.413(4) . ?
O203 C208 1.418(4) . ?
O203 C209 1.421(4) . ?
O204 C210 1.410(4) . ?
O204 C211 1.432(4) . ?
O205 C214 1.424(4) . ?
O205 C215 1.427(4) . ?
O206 C216 1.429(4) . ?
O206 C217 1.423(4) . ?
O301 C302 1.412(4) . ?
O301 C303 1.425(4) . ?
O302 C304 1.416(4) . ?
O302 C305 1.430(4) . ?
O303 C31A 1.433(5) . ?
O303 C31B 1.419(12) . ?
O303 C308 1.424(3) . ?
O305 C314 1.414(5) . ?
O305 C315 1.420(4) . ?
O306 C316 1.410(4) . ?
O306 C317 1.425(5) . ?
N101 C117 1.392(4) . ?
N101 C120 1.393(3) . ?
N102 C112 1.399(3) . ?
N102 C115 1.397(4) . ?
N103 C107 1.402(3) . ?
N103 C110 1.391(3) . ?
N104 C102 1.389(3) . ?
N104 C105 1.397(4) . ?
N201 C201 1.468(4) . ?
N201 C207 1.470(4) . ?
N201 C213 1.470(4) . ?
N202 C206 1.466(4) . ?
N202 C212 1.478(4) . ?
N202 C218 1.467(4) . ?
N301 C301 1.464(4) . ?
N301 C307 1.479(4) . ?
N301 C313 1.473(4) . ?
N302 C306 1.476(4) . ?
N302 C312 1.472(5) . ?
N302 C318 1.471(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.492(6) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.475(14) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C101 C102 1.392(4) . ?
C101 C120 1.411(4) . ?
C101 C121 1.496(4) . ?
C102 C103 1.432(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.364(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.427(4) . ?
C105 C106 1.395(4) . ?
C106 C107 1.415(4) . ?
C106 C127 1.492(4) . ?
C107 C108 1.418(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.377(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.416(4) . ?
C110 C111 1.411(4) . ?
C111 C112 1.396(4) . ?
C111 C133 1.499(4) . ?
C112 C113 1.427(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.362(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.428(4) . ?
C115 C116 1.393(4) . ?
C116 C117 1.412(4) . ?
C116 C139 1.497(4) . ?
C117 C118 1.424(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.373(4) . ?
C119 H119 0.9500 . ?
C119 C120 1.417(4) . ?
C121 C122 1.396(4) . ?
C121 C126 1.389(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.393(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.379(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.390(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.397(4) . ?
C127 C132 1.394(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.394(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.388(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.377(5) . ?
C131 H131 0.9500 . ?
C131 C132 1.389(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(4) . ?
C133 C138 1.393(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.390(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.388(4) . ?
C136 H136 0.9500 . ?
C136 C137 1.382(4) . ?
C137 H137 0.9500 . ?
C137 C138 1.387(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.389(4) . ?
C139 C144 1.395(4) . ?
C140 H140 0.9500 . ?
C140 C141 1.392(4) . ?
C141 H141 0.9500 . ?
C141 C142 1.376(5) . ?
C142 H142 0.9500 . ?
C142 C143 1.383(5) . ?
C143 H143 0.9500 . ?
C143 C144 1.392(5) . ?
C144 H144 0.9500 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.512(5) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.504(5) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.502(5) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.514(4) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.487(4) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.510(4) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.512(5) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.492(5) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.506(5) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.507(5) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.503(5) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.499(6) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.516(4) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C311 H31E 0.9900 . ?
C311 H31F 0.9900 . ?
C311 H31G 0.9900 . ?
C311 H31H 0.9900 . ?
C311 C312 1.504(5) . ?
C312 H31I 0.9900 . ?
C312 H31J 0.9900 . ?
C313 H31K 0.9900 . ?
C313 H31L 0.9900 . ?
C313 C314 1.508(5) . ?
C314 H31M 0.9900 . ?
C314 H31N 0.9900 . ?
C315 H31O 0.9900 . ?
C315 H31P 0.9900 . ?
C315 C316 1.500(6) . ?
C316 H31Q 0.9900 . ?
C316 H31R 0.9900 . ?
C317 H31S 0.9900 . ?
C317 H31T 0.9900 . ?
C317 C318 1.498(6) . ?
C318 H31U 0.9900 . ?
C318 H31V 0.9900 . ?
Cs51 O501 3.143(2) . ?
Cs51 O502 2.896(2) . ?
Cs51 O505 2.914(2) . ?
Cs51 O506 3.094(2) . ?
Cs51 N401 3.451(2) . ?
Cs51 N402 3.263(2) . ?
Cs51 N501 3.293(2) . ?
Cs51 N502 3.390(3) . ?
Cu41 N401 2.027(2) . ?
Cu41 N402 2.064(2) . ?
Cu41 N403 1.991(2) . ?
Cu41 N404 2.024(2) . ?
O501 C502 1.426(3) . ?
O501 C503 1.432(4) . ?
O502 C504 1.425(4) . ?
O502 C505 1.421(4) . ?
O503 C508 1.422(3) . ?
O503 C509 1.428(3) . ?
O504 C510 1.421(4) . ?
O504 C511 1.432(4) . ?
O505 C514 1.416(4) . ?
O505 C515 1.422(4) . ?
O506 C516 1.432(4) . ?
O506 C517 1.431(4) . ?
N401 C402 1.400(3) . ?
N401 C405 1.395(4) . ?
N402 C407 1.399(3) . ?
N402 C410 1.387(3) . ?
N403 C412 1.401(3) . ?
N403 C415 1.405(3) . ?
N404 C417 1.387(3) . ?
N404 C420 1.388(3) . ?
N501 C501 1.483(4) . ?
N501 C507 1.462(4) . ?
N501 C513 1.468(4) . ?
N502 C506 1.476(4) . ?
N502 C512 1.467(4) . ?
N502 C518 1.471(4) . ?
C401 C402 1.372(4) . ?
C401 C420 1.444(4) . ?
C401 C421 1.498(4) . ?
C402 C403 1.451(4) . ?
C403 H403 0.9500 . ?
C403 C404 1.348(4) . ?
C404 H404 0.9500 . ?
C404 C405 1.450(4) . ?
C405 C406 1.375(4) . ?
C406 C407 1.432(4) . ?
C406 C427 1.493(4) . ?
C407 C408 1.399(4) . ?
C408 H408 0.9500 . ?
C408 C409 1.394(4) . ?
C409 H409 0.9500 . ?
C409 C410 1.397(4) . ?
C410 C411 1.445(4) . ?
C411 C412 1.367(4) . ?
C411 C433 1.494(4) . ?
C412 C413 1.447(4) . ?
C413 H413 0.9500 . ?
C413 C414 1.344(4) . ?
C414 H414 0.9500 . ?
C414 C415 1.445(4) . ?
C415 C416 1.369(4) . ?
C416 C417 1.444(4) . ?
C416 C439 1.493(4) . ?
C417 C418 1.399(4) . ?
C418 H418 0.9500 . ?
C418 C419 1.397(4) . ?
C419 H419 0.9500 . ?
C419 C420 1.399(4) . ?
C421 C422 1.396(4) . ?
C421 C426 1.399(4) . ?
C422 H422 0.9500 . ?
C422 C423 1.388(4) . ?
C423 H423 0.9500 . ?
C423 C424 1.384(4) . ?
C424 H424 0.9500 . ?
C424 C425 1.390(4) . ?
C425 H425 0.9500 . ?
C425 C426 1.390(4) . ?
C426 H426 0.9500 . ?
C427 C428 1.399(4) . ?
C427 C432 1.393(4) . ?
C428 H428 0.9500 . ?
C428 C429 1.389(5) . ?
C429 H429 0.9500 . ?
C429 C430 1.386(5) . ?
C430 H430 0.9500 . ?
C430 C431 1.381(5) . ?
C431 H431 0.9500 . ?
C431 C432 1.390(4) . ?
C432 H432 0.9500 . ?
C433 C434 1.404(4) . ?
C433 C438 1.402(4) . ?
C434 H434 0.9500 . ?
C434 C435 1.388(4) . ?
C435 H435 0.9500 . ?
C435 C436 1.396(4) . ?
C436 H436 0.9500 . ?
C436 C437 1.387(4) . ?
C437 H437 0.9500 . ?
C437 C438 1.388(4) . ?
C438 H438 0.9500 . ?
C439 C440 1.386(4) . ?
C439 C444 1.393(4) . ?
C440 H440 0.9500 . ?
C440 C441 1.392(4) . ?
C441 H441 0.9500 . ?
C441 C442 1.374(5) . ?
C442 H442 0.9500 . ?
C442 C443 1.387(5) . ?
C443 H443 0.9500 . ?
C443 C444 1.388(5) . ?
C444 H444 0.9500 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C501 C502 1.513(4) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C503 C504 1.499(4) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C505 C506 1.514(4) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C507 C508 1.516(4) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C509 C510 1.512(4) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C511 C512 1.520(4) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C513 C514 1.517(4) . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C515 C516 1.496(5) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C517 C518 1.514(4) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
Cs61 O601 2.948(2) . ?
Cs61 O602 2.952(2) . ?
Cs61 O603 2.934(2) . ?
Cs61 O604 3.004(2) . ?
Cs61 O605 3.021(2) . ?
Cs61 O606 2.926(2) . ?
Cs61 N601 3.043(2) . ?
Cs61 N602 3.067(2) . ?
O601 C602 1.434(4) . ?
O601 C603 1.426(3) . ?
O602 C604 1.430(3) . ?
O602 C605 1.426(4) . ?
O603 C608 1.433(4) . ?
O603 C609 1.421(4) . ?
O604 C610 1.439(4) . ?
O604 C611 1.422(4) . ?
O605 C614 1.435(3) . ?
O605 C615 1.425(3) . ?
O606 C616 1.423(3) . ?
O606 C617 1.422(3) . ?
N601 C601 1.478(4) . ?
N601 C607 1.481(4) . ?
N601 C613 1.470(4) . ?
N602 C606 1.479(4) . ?
N602 C612 1.472(4) . ?
N602 C618 1.475(4) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C601 C602 1.516(4) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C603 C604 1.507(5) . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C605 C606 1.518(4) . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C607 C608 1.501(5) . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C609 C610 1.500(5) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C611 C612 1.513(5) . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C613 H61G 0.9900 . ?
C613 H61H 0.9900 . ?
C613 C614 1.513(4) . ?
C614 H61I 0.9900 . ?
C614 H61J 0.9900 . ?
C615 H61K 0.9900 . ?
C615 H61L 0.9900 . ?
C615 C616 1.503(4) . ?
C616 H61M 0.9900 . ?
C616 H61N 0.9900 . ?
C617 H61O 0.9900 . ?
C617 H61P 0.9900 . ?
C617 C618 1.515(4) . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?
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
Cs21 O201 C202 C201 37.4(3) . . . . ?
Cs21 O201 C203 C204 -64.7(3) . . . . ?
Cs21 O202 C204 C203 -29.1(3) . . . . ?
Cs21 O202 C205 C206 18.9(4) . . . . ?
Cs21 O205 C214 C213 -88.7(3) . . . . ?
Cs21 O205 C215 C216 79.2(2) . . . . ?
Cs21 O206 C216 C215 9.9(3) . . . . ?
Cs21 O206 C217 C218 -16.9(3) . . . . ?
Cs21 N101 C117 C116 -57.9(3) . . . . ?
Cs21 N101 C117 C118 124.4(2) . . . . ?
Cs21 N101 C120 C101 89.9(3) . . . . ?
Cs21 N101 C120 C119 -91.8(2) . . . . ?
Cs21 N102 C112 C111 -91.5(3) . . . . ?
Cs21 N102 C112 C113 89.1(2) . . . . ?
Cs21 N102 C115 C114 -106.3(2) . . . . ?
Cs21 N102 C115 C116 71.8(3) . . . . ?
Cs21 N201 C201 C202 -79.3(2) . . . . ?
Cs21 N201 C207 C208 -70.4(4) . . . . ?
Cs21 N201 C213 C214 -7.2(3) . . . . ?
Cs21 N202 C206 C205 69.4(3) . . . . ?
Cs21 N202 C212 C211 -9.1(4) . . . . ?
Cs21 N202 C218 C217 -66.0(3) . . . . ?
Cs21 C112 C113 C114 53.3(2) . . . . ?
Cs21 C115 C116 C117 66.5(3) . . . . ?
Cs21 C115 C116 C139 -116.9(2) . . . . ?
Cs21 C116 C117 N101 57.8(3) . . . . ?
Cs21 C116 C117 C118 -124.8(3) . . . . ?
Cs21 C116 C139 C140 -161.7(2) . . . . ?
Cs21 C116 C139 C144 18.7(4) . . . . ?
Cs21 C117 C118 C119 85.5(3) . . . . ?
Cs21 C201 C202 O201 -28.6(2) . . . . ?
Cs21 C203 C204 O202 20.0(2) . . . . ?
Cs21 C215 C216 O206 -7.1(2) . . . . ?
Cs31 O301 C302 C301 -17.7(3) . . . . ?
Cs31 O301 C303 C304 34.2(3) . . . . ?
Cs31 O302 C304 C303 61.3(3) . . . . ?
Cs31 O302 C305 C306 -35.7(3) . . . . ?
Cs31 O305 C314 C313 18.0(4) . . . . ?
Cs31 O305 C315 C316 -9.8(3) . . . . ?
Cs31 O306 C316 C315 -78.9(3) . . . . ?
Cs31 O306 C317 C318 87.8(3) . . . . ?
Cs31 N103 C107 C106 53.7(3) . . . . ?
Cs31 N103 C107 C108 -127.3(2) . . . . ?
Cs31 N103 C110 C109 94.3(2) . . . . ?
Cs31 N103 C110 C111 -87.0(3) . . . . ?
Cs31 N104 C102 C101 93.5(3) . . . . ?
Cs31 N104 C102 C103 -87.4(2) . . . . ?
Cs31 N104 C105 C104 103.9(2) . . . . ?
Cs31 N104 C105 C106 -74.5(3) . . . . ?
Cs31 N301 C301 C302 -70.3(3) . . . . ?
Cs31 N301 C307 C308 9.3(4) . . . . ?
Cs31 N301 C313 C314 65.4(3) . . . . ?
Cs31 N302 C306 C305 78.2(3) . . . . ?
Cs31 N302 C312 C311 68.2(5) . . . . ?
Cs31 N302 C318 C317 8.0(4) . . . . ?
Cs31 C102 C103 C104 -54.5(2) . . . . ?
Cs31 C105 C106 C107 -68.5(3) . . . . ?
Cs31 C105 C106 C127 115.0(2) . . . . ?
Cs31 C106 C107 N103 -54.1(3) . . . . ?
Cs31 C106 C107 C108 127.0(3) . . . . ?
Cs31 C106 C127 C128 -28.2(3) . . . . ?
Cs31 C106 C127 C132 151.4(2) . . . . ?
Cs31 C107 C108 C109 -84.7(3) . . . . ?
Cs31 C301 C302 O301 12.4(2) . . . . ?
Cs31 C303 C304 O302 -38.5(2) . . . . ?
Cs31 C305 C306 N302 -71.8(3) . . . . ?
Cs31 C313 C314 O305 -11.6(2) . . . . ?
Cs31 C315 C316 O306 58.8(2) . . . . ?
Cs31 C317 C318 N302 -7.6(3) . . . . ?
Cu11 N101 C117 Cs21 63.65(17) . . . . ?
Cu11 N101 C117 C116 5.8(4) . . . . ?
Cu11 N101 C117 C118 -171.97(19) . . . . ?
Cu11 N101 C120 C101 -5.8(4) . . . . ?
Cu11 N101 C120 C119 172.48(19) . . . . ?
Cu11 N102 C112 Cs21 94.5(2) . . . . ?
Cu11 N102 C112 C111 3.0(4) . . . . ?
Cu11 N102 C112 C113 -176.39(19) . . . . ?
Cu11 N102 C115 Cs21 -76.93(18) . . . . ?
Cu11 N102 C115 C114 176.77(19) . . . . ?
Cu11 N102 C115 C116 -5.2(4) . . . . ?
Cu11 N103 C107 Cs31 -63.51(17) . . . . ?
Cu11 N103 C107 C106 -9.8(4) . . . . ?
Cu11 N103 C107 C108 169.16(19) . . . . ?
Cu11 N103 C110 C109 -169.63(19) . . . . ?
Cu11 N103 C110 C111 9.1(4) . . . . ?
Cu11 N104 C102 Cs31 -93.39(19) . . . . ?
Cu11 N104 C102 C101 0.1(4) . . . . ?
Cu11 N104 C102 C103 179.25(19) . . . . ?
Cu11 N104 C105 Cs31 76.43(18) . . . . ?
Cu11 N104 C105 C104 -179.65(19) . . . . ?
Cu11 N104 C105 C106 1.9(4) . . . . ?
O31A C311 C312 N302 -70.6(5) . . . . ?
O31B C311 C312 N302 -90.2(4) . . . . ?
O201 C203 C204 O202 61.3(4) . . . . ?
O202 C205 C206 Cs21 -13.1(2) . . . . ?
O202 C205 C206 N202 -66.1(4) . . . . ?
O203 C209 C210 O204 -71.4(4) . . . . ?
O204 C211 C212 N202 176.0(3) . . . . ?
O205 C215 C216 Cs21 -59.8(2) . . . . ?
O205 C215 C216 O206 -66.9(3) . . . . ?
O206 C217 C218 Cs21 10.9(2) . . . . ?
O206 C217 C218 N202 61.1(4) . . . . ?
O301 C303 C304 Cs31 -23.2(2) . . . . ?
O301 C303 C304 O302 -61.7(3) . . . . ?
O302 C305 C306 Cs31 27.0(2) . . . . ?
O302 C305 C306 N302 -44.9(4) . . . . ?
O303 C31A C32A O31A 73.2(6) . . . . ?
O303 C31B C32B O31B -80.6(13) . . . . ?
O305 C315 C316 Cs31 7.1(2) . . . . ?
O305 C315 C316 O306 65.9(3) . . . . ?
O306 C317 C318 N302 -68.3(4) . . . . ?
N101 C117 C118 C119 0.2(3) . . . . ?
N102 C112 C113 C114 -0.1(3) . . . . ?
N102 C115 C116 Cs21 -64.1(3) . . . . ?
N102 C115 C116 C117 2.3(5) . . . . ?
N102 C115 C116 C139 178.9(3) . . . . ?
N103 C107 C108 C109 0.1(3) . . . . ?
N103 C110 C111 C112 -4.5(5) . . . . ?
N103 C110 C111 C133 177.7(2) . . . . ?
N104 C102 C103 C104 0.1(3) . . . . ?
N104 C105 C106 Cs31 66.4(2) . . . . ?
N104 C105 C106 C107 -2.1(5) . . . . ?
N104 C105 C106 C127 -178.6(3) . . . . ?
N201 C201 C202 Cs21 75.1(2) . . . . ?
N201 C201 C202 O201 46.5(4) . . . . ?
N201 C207 C208 O203 68.9(4) . . . . ?
N201 C213 C214 Cs21 6.9(3) . . . . ?
N201 C213 C214 O205 67.7(4) . . . . ?
N301 C301 C302 O301 66.3(4) . . . . ?
N301 C307 C308 O303 -176.9(3) . . . . ?
N301 C313 C314 O305 -61.3(4) . . . . ?
C31A O303 C308 C307 -157.4(3) . . . . ?
C31B O303 C308 C307 170.6(7) . . . . ?
C32A O31A C311 C312 -171.6(4) . . . . ?
C32B O31B C311 C312 -169.6(7) . . . . ?
C101 C102 C103 C104 179.2(3) . . . . ?
C101 C121 C122 C123 -179.4(3) . . . . ?
C101 C121 C126 C125 179.7(3) . . . . ?
C102 N104 C105 Cs31 -104.97(18) . . . . ?
C102 N104 C105 C104 -1.0(3) . . . . ?
C102 N104 C105 C106 -179.5(3) . . . . ?
C102 C101 C120 N101 2.5(5) . . . . ?
C102 C101 C120 C119 -175.5(3) . . . . ?
C102 C101 C121 C122 70.4(4) . . . . ?
C102 C101 C121 C126 -109.1(3) . . . . ?
C102 C103 C104 C105 -0.7(3) . . . . ?
C103 C104 C105 Cs31 77.8(3) . . . . ?
C103 C104 C105 N104 1.1(3) . . . . ?
C103 C104 C105 C106 179.6(3) . . . . ?
C104 C105 C106 Cs31 -111.8(3) . . . . ?
C104 C105 C106 C107 179.7(3) . . . . ?
C104 C105 C106 C127 3.2(4) . . . . ?
C105 N104 C102 Cs31 87.98(19) . . . . ?
C105 N104 C102 C101 -178.5(3) . . . . ?
C105 N104 C102 C103 0.6(3) . . . . ?
C105 C106 C107 Cs31 60.4(2) . . . . ?
C105 C106 C107 N103 6.2(4) . . . . ?
C105 C106 C107 C108 -172.6(3) . . . . ?
C105 C106 C127 C128 -109.0(3) . . . . ?
C105 C106 C127 C132 70.6(4) . . . . ?
C106 C107 C108 C109 179.1(3) . . . . ?
C106 C127 C128 C129 180.0(3) . . . . ?
C106 C127 C132 C131 -179.4(3) . . . . ?
C107 N103 C110 C109 -0.9(3) . . . . ?
C107 N103 C110 C111 177.8(3) . . . . ?
C107 C106 C127 C128 74.2(3) . . . . ?
C107 C106 C127 C132 -106.2(3) . . . . ?
C107 C108 C109 C110 -0.7(3) . . . . ?
C108 C109 C110 N103 1.0(3) . . . . ?
C108 C109 C110 C111 -177.7(3) . . . . ?
C109 C110 C111 C112 174.1(3) . . . . ?
C109 C110 C111 C133 -3.7(4) . . . . ?
C110 N103 C107 Cs31 127.82(19) . . . . ?
C110 N103 C107 C106 -178.5(3) . . . . ?
C110 N103 C107 C108 0.5(3) . . . . ?
C110 C111 C112 Cs21 -60.2(3) . . . . ?
C110 C111 C112 N102 -1.9(5) . . . . ?
C110 C111 C112 C113 177.4(3) . . . . ?
C110 C111 C133 C134 -63.8(4) . . . . ?
C110 C111 C133 C138 118.5(3) . . . . ?
C111 C112 C113 C114 -179.5(3) . . . . ?
C111 C133 C134 C135 -176.9(3) . . . . ?
C111 C133 C138 C137 175.8(3) . . . . ?
C112 N102 C115 Cs21 107.21(18) . . . . ?
C112 N102 C115 C114 0.9(3) . . . . ?
C112 N102 C115 C116 179.0(3) . . . . ?
C112 C111 C133 C134 118.2(3) . . . . ?
C112 C111 C133 C138 -59.5(4) . . . . ?
C112 C113 C114 C115 0.7(3) . . . . ?
C113 C114 C115 Cs21 -77.6(3) . . . . ?
C113 C114 C115 N102 -1.0(3) . . . . ?
C113 C114 C115 C116 -179.1(3) . . . . ?
C114 C115 C116 Cs21 113.7(3) . . . . ?
C114 C115 C116 C117 -179.9(3) . . . . ?
C114 C115 C116 C139 -3.3(4) . . . . ?
C115 N102 C112 Cs21 -89.59(19) . . . . ?
C115 N102 C112 C111 178.9(3) . . . . ?
C115 N102 C112 C113 -0.5(3) . . . . ?
C115 C116 C117 Cs21 -60.4(3) . . . . ?
C115 C116 C117 N101 -2.7(5) . . . . ?
C115 C116 C117 C118 174.7(3) . . . . ?
C115 C116 C139 C140 -78.3(4) . . . . ?
C115 C116 C139 C144 102.1(3) . . . . ?
C116 C117 C118 C119 -177.6(3) . . . . ?
C116 C139 C140 C141 -179.9(3) . . . . ?
C116 C139 C144 C143 179.3(3) . . . . ?
C117 N101 C120 C101 -176.8(3) . . . . ?
C117 N101 C120 C119 1.4(3) . . . . ?
C117 C116 C139 C140 98.5(3) . . . . ?
C117 C116 C139 C144 -81.1(4) . . . . ?
C117 C118 C119 C120 0.7(3) . . . . ?
C118 C119 C120 N101 -1.4(3) . . . . ?
C118 C119 C120 C101 176.9(3) . . . . ?
C120 N101 C117 Cs21 -125.35(19) . . . . ?
C120 N101 C117 C116 176.8(3) . . . . ?
C120 N101 C117 C118 -1.0(3) . . . . ?
C120 C101 C102 Cs31 61.3(3) . . . . ?
C120 C101 C102 N104 0.5(5) . . . . ?
C120 C101 C102 C103 -178.5(3) . . . . ?
C120 C101 C121 C122 -106.8(3) . . . . ?
C120 C101 C121 C126 73.7(4) . . . . ?
C121 C101 C102 Cs31 -115.6(2) . . . . ?
C121 C101 C102 N104 -176.5(3) . . . . ?
C121 C101 C102 C103 4.5(4) . . . . ?
C121 C101 C120 N101 179.4(3) . . . . ?
C121 C101 C120 C119 1.4(4) . . . . ?
C121 C122 C123 C124 -0.5(4) . . . . ?
C122 C121 C126 C125 0.2(5) . . . . ?
C122 C123 C124 C125 0.6(5) . . . . ?
C123 C124 C125 C126 -0.3(5) . . . . ?
C124 C125 C126 C121 -0.1(5) . . . . ?
C126 C121 C122 C123 0.1(4) . . . . ?
C127 C106 C107 Cs31 -123.1(2) . . . . ?
C127 C106 C107 N103 -177.2(3) . . . . ?
C127 C106 C107 C108 3.9(4) . . . . ?
C127 C128 C129 C130 -0.9(5) . . . . ?
C128 C127 C132 C131 0.2(4) . . . . ?
C128 C129 C130 C131 0.8(5) . . . . ?
C129 C130 C131 C132 -0.3(5) . . . . ?
C130 C131 C132 C127 -0.3(5) . . . . ?
C132 C127 C128 C129 0.3(4) . . . . ?
C133 C111 C112 Cs21 117.6(2) . . . . ?
C133 C111 C112 N102 175.9(3) . . . . ?
C133 C111 C112 C113 -4.8(4) . . . . ?
C133 C134 C135 C136 0.0(4) . . . . ?
C134 C133 C138 C137 -1.9(4) . . . . ?
C134 C135 C136 C137 0.2(4) . . . . ?
C135 C136 C137 C138 -1.3(4) . . . . ?
C136 C137 C138 C133 2.2(4) . . . . ?
C138 C133 C134 C135 0.8(4) . . . . ?
C139 C116 C117 Cs21 123.0(2) . . . . ?
C139 C116 C117 N101 -179.3(3) . . . . ?
C139 C116 C117 C118 -1.9(4) . . . . ?
C139 C140 C141 C142 0.7(5) . . . . ?
C140 C139 C144 C143 -0.3(5) . . . . ?
C140 C141 C142 C143 -0.5(5) . . . . ?
C141 C142 C143 C144 -0.1(6) . . . . ?
C142 C143 C144 C139 0.5(5) . . . . ?
C144 C139 C140 C141 -0.3(4) . . . . ?
C201 N201 C207 C208 -165.2(3) . . . . ?
C201 N201 C213 C214 74.2(4) . . . . ?
C202 O201 C203 Cs21 -127.7(3) . . . . ?
C202 O201 C203 C204 167.6(3) . . . . ?
C203 O201 C202 Cs21 128.7(3) . . . . ?
C203 O201 C202 C201 166.0(3) . . . . ?
C204 O202 C205 C206 170.3(3) . . . . ?
C205 O202 C204 C203 179.2(3) . . . . ?
C206 N202 C212 C211 107.4(3) . . . . ?
C206 N202 C218 Cs21 -103.3(3) . . . . ?
C206 N202 C218 C217 -169.3(3) . . . . ?
C207 N201 C201 Cs21 139.5(2) . . . . ?
C207 N201 C201 C202 60.2(4) . . . . ?
C207 N201 C213 C214 -164.2(3) . . . . ?
C208 O203 C209 C210 177.8(3) . . . . ?
C209 O203 C208 C207 171.0(3) . . . . ?
C210 O204 C211 C212 145.3(3) . . . . ?
C211 O204 C210 C209 74.6(4) . . . . ?
C212 N202 C206 Cs21 -129.7(2) . . . . ?
C212 N202 C206 C205 -60.3(4) . . . . ?
C212 N202 C218 Cs21 131.0(2) . . . . ?
C212 N202 C218 C217 65.0(4) . . . . ?
C213 N201 C201 Cs21 -99.4(2) . . . . ?
C213 N201 C201 C202 -178.6(3) . . . . ?
C213 N201 C207 C208 73.1(4) . . . . ?
C214 O205 C215 Cs21 100.1(2) . . . . ?
C214 O205 C215 C216 179.2(3) . . . . ?
C215 O205 C214 Cs21 -98.3(2) . . . . ?
C215 O205 C214 C213 173.0(3) . . . . ?
C216 O206 C217 C218 -179.0(3) . . . . ?
C217 O206 C216 Cs21 163.0(3) . . . . ?
C217 O206 C216 C215 172.9(3) . . . . ?
C218 N202 C206 Cs21 104.7(2) . . . . ?
C218 N202 C206 C205 174.1(3) . . . . ?
C218 N202 C212 C211 -128.2(3) . . . . ?
C301 N301 C307 C308 -107.1(3) . . . . ?
C301 N301 C313 Cs31 102.5(2) . . . . ?
C301 N301 C313 C314 167.9(3) . . . . ?
C302 O301 C303 Cs31 149.3(3) . . . . ?
C302 O301 C303 C304 -176.6(3) . . . . ?
C303 O301 C302 C301 -166.6(3) . . . . ?
C304 O302 C305 Cs31 -133.1(3) . . . . ?
C304 O302 C305 C306 -168.8(3) . . . . ?
C305 O302 C304 Cs31 131.4(3) . . . . ?
C305 O302 C304 C303 -167.3(3) . . . . ?
C306 N302 C312 C311 165.7(3) . . . . ?
C306 N302 C318 C317 -76.4(4) . . . . ?
C307 N301 C301 Cs31 130.6(2) . . . . ?
C307 N301 C301 C302 60.3(4) . . . . ?
C307 N301 C313 Cs31 -132.1(3) . . . . ?
C307 N301 C313 C314 -66.7(4) . . . . ?
C308 O303 C31A C32A -65.6(6) . . . . ?
C308 O303 C31B C32B 60.9(12) . . . . ?
C311 O31A C32A C31A 173.8(4) . . . . ?
C311 O31B C32B C31B -71.3(12) . . . . ?
C312 N302 C306 Cs31 -137.8(2) . . . . ?
C312 N302 C306 C305 -59.6(4) . . . . ?
C312 N302 C318 C317 162.1(3) . . . . ?
C313 N301 C301 Cs31 -104.4(2) . . . . ?
C313 N301 C301 C302 -174.6(3) . . . . ?
C313 N301 C307 C308 129.0(3) . . . . ?
C314 O305 C315 Cs31 -164.2(3) . . . . ?
C314 O305 C315 C316 -174.0(3) . . . . ?
C315 O305 C314 C313 -178.7(3) . . . . ?
C316 O306 C317 Cs31 99.4(2) . . . . ?
C316 O306 C317 C318 -172.8(3) . . . . ?
C317 O306 C316 Cs31 -100.0(2) . . . . ?
C317 O306 C316 C315 -178.9(3) . . . . ?
C318 N302 C306 Cs31 100.8(2) . . . . ?
C318 N302 C306 C305 179.0(3) . . . . ?
C318 N302 C312 C311 -72.2(4) . . . . ?
Cs51 O501 C502 C501 88.3(2) . . . . ?
Cs51 O501 C503 C504 -76.9(2) . . . . ?
Cs51 O502 C504 C503 0.0(3) . . . . ?
Cs51 O502 C505 C506 -13.8(3) . . . . ?
Cs51 O505 C514 C513 4.7(3) . . . . ?
Cs51 O505 C515 C516 -7.5(3) . . . . ?
Cs51 O506 C516 C515 -79.7(2) . . . . ?
Cs51 O506 C517 C518 89.1(2) . . . . ?
Cs51 N401 C402 C401 87.3(3) . . . . ?
Cs51 N401 C402 C403 -90.2(2) . . . . ?
Cs51 N401 C405 C404 115.8(2) . . . . ?
Cs51 N401 C405 C406 -63.6(3) . . . . ?
Cs51 N402 C407 C406 64.7(3) . . . . ?
Cs51 N402 C407 C408 -113.6(2) . . . . ?
Cs51 N402 C410 C409 95.0(2) . . . . ?
Cs51 N402 C410 C411 -84.5(3) . . . . ?
Cs51 N501 C501 C502 -0.4(3) . . . . ?
Cs51 N501 C507 C508 64.8(3) . . . . ?
Cs51 N501 C513 C514 67.6(3) . . . . ?
Cs51 N502 C506 C505 72.1(3) . . . . ?
Cs51 N502 C512 C511 58.2(3) . . . . ?
Cs51 N502 C518 C517 5.2(3) . . . . ?
Cs51 C405 C406 C407 -59.5(3) . . . . ?
Cs51 C405 C406 C427 122.7(2) . . . . ?
Cs51 C406 C407 N402 -57.7(2) . . . . ?
Cs51 C406 C407 C408 120.3(3) . . . . ?
Cs51 C406 C427 C428 -11.4(4) . . . . ?
Cs51 C406 C427 C432 170.3(2) . . . . ?
Cs51 C407 C408 C409 -74.7(3) . . . . ?
Cs51 C503 C504 O502 0.0(2) . . . . ?
Cs51 C505 C506 N502 -60.9(2) . . . . ?
Cs51 C513 C514 O505 -2.9(2) . . . . ?
Cs51 C515 C516 O506 60.73(19) . . . . ?
Cs51 C517 C518 N502 -4.9(3) . . . . ?
Cu41 N401 C402 C401 -2.2(4) . . . . ?
Cu41 N401 C402 C403 -179.72(18) . . . . ?
Cu41 N401 C405 Cs51 63.95(17) . . . . ?
Cu41 N401 C405 C404 179.79(18) . . . . ?
Cu41 N401 C405 C406 0.3(4) . . . . ?
Cu41 N402 C407 Cs51 -72.78(16) . . . . ?
Cu41 N402 C407 C406 -8.1(4) . . . . ?
Cu41 N402 C407 C408 173.64(18) . . . . ?
Cu41 N402 C410 C409 -173.90(19) . . . . ?
Cu41 N402 C410 C411 6.6(4) . . . . ?
Cu41 N403 C412 C411 -1.5(4) . . . . ?
Cu41 N403 C412 C413 173.07(19) . . . . ?
Cu41 N403 C415 C414 -172.27(19) . . . . ?
Cu41 N403 C415 C416 8.6(4) . . . . ?
Cu41 N404 C417 C416 4.2(4) . . . . ?
Cu41 N404 C417 C418 -176.71(19) . . . . ?
Cu41 N404 C420 C401 -4.7(4) . . . . ?
Cu41 N404 C420 C419 177.19(19) . . . . ?
O501 C503 C504 Cs51 59.39(19) . . . . ?
O501 C503 C504 O502 59.4(3) . . . . ?
O502 C505 C506 Cs51 8.9(2) . . . . ?
O502 C505 C506 N502 -52.0(4) . . . . ?
O503 C509 C510 O504 -63.9(3) . . . . ?
O504 C511 C512 N502 -173.2(2) . . . . ?
O505 C515 C516 Cs51 5.5(2) . . . . ?
O505 C515 C516 O506 66.3(3) . . . . ?
O506 C517 C518 N502 -67.6(3) . . . . ?
N401 C402 C403 C404 -1.5(3) . . . . ?
N401 C405 C406 Cs51 60.2(3) . . . . ?
N401 C405 C406 C407 0.6(5) . . . . ?
N401 C405 C406 C427 -177.1(3) . . . . ?
N402 C407 C408 C409 0.9(3) . . . . ?
N402 C410 C411 C412 -5.1(4) . . . . ?
N402 C410 C411 C433 176.7(2) . . . . ?
N403 C412 C413 C414 -1.2(3) . . . . ?
N403 C415 C416 C417 1.2(5) . . . . ?
N403 C415 C416 C439 -178.2(3) . . . . ?
N404 C417 C418 C419 -1.2(3) . . . . ?
N501 C501 C502 Cs51 0.4(3) . . . . ?
N501 C501 C502 O501 -64.5(3) . . . . ?
N501 C507 C508 O503 -159.8(2) . . . . ?
N501 C513 C514 O505 -56.8(3) . . . . ?
C401 C402 C403 C404 -179.1(3) . . . . ?
C401 C421 C422 C423 -177.9(3) . . . . ?
C401 C421 C426 C425 178.4(3) . . . . ?
C402 N401 C405 Cs51 -118.06(19) . . . . ?
C402 N401 C405 C404 -2.2(3) . . . . ?
C402 N401 C405 C406 178.3(3) . . . . ?
C402 C401 C420 N404 4.7(4) . . . . ?
C402 C401 C420 C419 -177.5(3) . . . . ?
C402 C401 C421 C422 117.6(3) . . . . ?
C402 C401 C421 C426 -61.2(4) . . . . ?
C402 C403 C404 C405 0.1(3) . . . . ?
C403 C404 C405 Cs51 82.0(3) . . . . ?
C403 C404 C405 N401 1.3(3) . . . . ?
C403 C404 C405 C406 -179.2(3) . . . . ?
C404 C405 C406 Cs51 -119.2(3) . . . . ?
C404 C405 C406 C407 -178.8(3) . . . . ?
C404 C405 C406 C427 3.5(4) . . . . ?
C405 N401 C402 C401 179.8(3) . . . . ?
C405 N401 C402 C403 2.3(3) . . . . ?
C405 C406 C407 Cs51 61.2(3) . . . . ?
C405 C406 C407 N402 3.5(4) . . . . ?
C405 C406 C407 C408 -178.5(3) . . . . ?
C405 C406 C427 C428 -105.6(3) . . . . ?
C405 C406 C427 C432 76.1(4) . . . . ?
C406 C407 C408 C409 -177.4(3) . . . . ?
C406 C427 C428 C429 -179.5(3) . . . . ?
C406 C427 C432 C431 179.2(3) . . . . ?
C407 N402 C410 C409 0.5(3) . . . . ?
C407 N402 C410 C411 -179.1(3) . . . . ?
C407 C406 C427 C428 76.4(4) . . . . ?
C407 C406 C427 C432 -101.8(3) . . . . ?
C407 C408 C409 C410 -0.5(3) . . . . ?
C408 C409 C410 N402 0.0(3) . . . . ?
C408 C409 C410 C411 179.6(3) . . . . ?
C409 C410 C411 C412 175.5(3) . . . . ?
C409 C410 C411 C433 -2.8(4) . . . . ?
C410 N402 C407 Cs51 112.75(19) . . . . ?
C410 N402 C407 C406 177.5(3) . . . . ?
C410 N402 C407 C408 -0.8(3) . . . . ?
C410 C411 C412 N403 2.4(5) . . . . ?
C410 C411 C412 C413 -171.4(3) . . . . ?
C410 C411 C433 C434 -119.7(3) . . . . ?
C410 C411 C433 C438 61.5(4) . . . . ?
C411 C412 C413 C414 173.6(3) . . . . ?
C411 C433 C434 C435 -178.5(3) . . . . ?
C411 C433 C438 C437 178.8(3) . . . . ?
C412 N403 C415 C414 0.9(3) . . . . ?
C412 N403 C415 C416 -178.3(3) . . . . ?
C412 C411 C433 C434 62.0(4) . . . . ?
C412 C411 C433 C438 -116.8(3) . . . . ?
C412 C413 C414 C415 1.7(3) . . . . ?
C413 C414 C415 N403 -1.6(3) . . . . ?
C413 C414 C415 C416 177.6(3) . . . . ?
C414 C415 C416 C417 -177.8(3) . . . . ?
C414 C415 C416 C439 2.8(4) . . . . ?
C415 N403 C412 C411 -174.4(3) . . . . ?
C415 N403 C412 C413 0.2(3) . . . . ?
C415 C416 C417 N404 -8.0(4) . . . . ?
C415 C416 C417 C418 173.0(3) . . . . ?
C415 C416 C439 C440 -76.1(4) . . . . ?
C415 C416 C439 C444 103.0(3) . . . . ?
C416 C417 C418 C419 177.9(3) . . . . ?
C416 C439 C440 C441 178.9(3) . . . . ?
C416 C439 C444 C443 -179.1(3) . . . . ?
C417 N404 C420 C401 177.7(3) . . . . ?
C417 N404 C420 C419 -0.5(3) . . . . ?
C417 C416 C439 C440 104.5(3) . . . . ?
C417 C416 C439 C444 -76.5(4) . . . . ?
C417 C418 C419 C420 0.9(3) . . . . ?
C418 C419 C420 N404 -0.3(3) . . . . ?
C418 C419 C420 C401 -178.4(3) . . . . ?
C420 N404 C417 C416 -178.1(3) . . . . ?
C420 N404 C417 C418 1.0(3) . . . . ?
C420 C401 C402 N401 -1.1(5) . . . . ?
C420 C401 C402 C403 176.0(3) . . . . ?
C420 C401 C421 C422 -61.9(4) . . . . ?
C420 C401 C421 C426 119.3(3) . . . . ?
C421 C401 C402 N401 179.4(3) . . . . ?
C421 C401 C402 C403 -3.5(4) . . . . ?
C421 C401 C420 N404 -175.8(2) . . . . ?
C421 C401 C420 C419 2.0(4) . . . . ?
C421 C422 C423 C424 -0.2(5) . . . . ?
C422 C421 C426 C425 -0.4(4) . . . . ?
C422 C423 C424 C425 -1.0(5) . . . . ?
C423 C424 C425 C426 1.5(5) . . . . ?
C424 C425 C426 C421 -0.8(5) . . . . ?
C426 C421 C422 C423 0.9(4) . . . . ?
C427 C406 C407 Cs51 -121.0(2) . . . . ?
C427 C406 C407 N402 -178.7(3) . . . . ?
C427 C406 C407 C408 -0.7(4) . . . . ?
C427 C428 C429 C430 1.1(5) . . . . ?
C428 C427 C432 C431 0.8(4) . . . . ?
C428 C429 C430 C431 -0.5(5) . . . . ?
C429 C430 C431 C432 0.1(5) . . . . ?
C430 C431 C432 C427 -0.3(5) . . . . ?
C432 C427 C428 C429 -1.2(5) . . . . ?
C433 C411 C412 N403 -179.4(3) . . . . ?
C433 C411 C412 C413 6.8(4) . . . . ?
C433 C434 C435 C436 -0.1(4) . . . . ?
C434 C433 C438 C437 0.0(4) . . . . ?
C434 C435 C436 C437 -0.3(4) . . . . ?
C435 C436 C437 C438 0.6(4) . . . . ?
C436 C437 C438 C433 -0.4(4) . . . . ?
C438 C433 C434 C435 0.3(4) . . . . ?
C439 C416 C417 N404 171.4(3) . . . . ?
C439 C416 C417 C418 -7.6(4) . . . . ?
C439 C440 C441 C442 0.2(5) . . . . ?
C440 C439 C444 C443 0.0(5) . . . . ?
C440 C441 C442 C443 -0.1(5) . . . . ?
C441 C442 C443 C444 0.0(5) . . . . ?
C442 C443 C444 C439 0.1(5) . . . . ?
C444 C439 C440 C441 -0.1(5) . . . . ?
C501 N501 C507 C508 -59.5(3) . . . . ?
C501 N501 C513 Cs51 110.3(2) . . . . ?
C501 N501 C513 C514 177.9(3) . . . . ?
C502 O501 C503 Cs51 -93.65(19) . . . . ?
C502 O501 C503 C504 -170.5(2) . . . . ?
C503 O501 C502 Cs51 95.21(19) . . . . ?
C503 O501 C502 C501 -176.5(2) . . . . ?
C504 O502 C505 Cs51 -170.4(3) . . . . ?
C504 O502 C505 C506 175.8(3) . . . . ?
C505 O502 C504 Cs51 170.8(3) . . . . ?
C505 O502 C504 C503 170.9(3) . . . . ?
C506 N502 C512 C511 166.6(3) . . . . ?
C506 N502 C518 C517 -90.3(3) . . . . ?
C507 N501 C501 C502 129.9(3) . . . . ?
C507 N501 C513 Cs51 -123.4(2) . . . . ?
C507 N501 C513 C514 -55.8(3) . . . . ?
C508 O503 C509 C510 -71.4(3) . . . . ?
C509 O503 C508 C507 -169.4(2) . . . . ?
C510 O504 C511 C512 88.5(3) . . . . ?
C511 O504 C510 C509 91.1(3) . . . . ?
C512 N502 C506 Cs51 -130.5(2) . . . . ?
C512 N502 C506 C505 -58.4(4) . . . . ?
C512 N502 C518 C517 145.0(3) . . . . ?
C513 N501 C501 C502 -104.4(3) . . . . ?
C513 N501 C507 C508 175.4(2) . . . . ?
C514 O505 C515 Cs51 -170.2(3) . . . . ?
C514 O505 C515 C516 -177.7(2) . . . . ?
C515 O505 C514 C513 174.0(2) . . . . ?
C516 O506 C517 Cs51 95.4(2) . . . . ?
C516 O506 C517 C518 -175.4(2) . . . . ?
C517 O506 C516 Cs51 -96.2(2) . . . . ?
C517 O506 C516 C515 -176.0(2) . . . . ?
C518 N502 C506 Cs51 105.5(2) . . . . ?
C518 N502 C506 C505 177.6(3) . . . . ?
C518 N502 C512 C511 -70.5(3) . . . . ?
Cs61 O601 C602 C601 -61.0(3) . . . . ?
Cs61 O601 C603 C604 56.1(3) . . . . ?
Cs61 O602 C604 C603 47.2(3) . . . . ?
Cs61 O602 C605 C606 -59.4(3) . . . . ?
Cs61 O603 C608 C607 -53.5(3) . . . . ?
Cs61 O603 C609 C610 49.0(3) . . . . ?
Cs61 O604 C610 C609 55.9(3) . . . . ?
Cs61 O604 C611 C612 -61.0(3) . . . . ?
Cs61 O605 C614 C613 -63.8(2) . . . . ?
Cs61 O605 C615 C616 53.7(3) . . . . ?
Cs61 O606 C616 C615 48.6(3) . . . . ?
Cs61 O606 C617 C618 -51.8(3) . . . . ?
Cs61 N601 C601 C602 -43.1(3) . . . . ?
Cs61 N601 C607 C608 -43.7(3) . . . . ?
Cs61 N601 C613 C614 -36.5(3) . . . . ?
Cs61 N602 C606 C605 -38.8(3) . . . . ?
Cs61 N602 C612 C611 -37.9(3) . . . . ?
Cs61 N602 C618 C617 -47.8(3) . . . . ?
Cs61 C601 C602 O601 44.0(2) . . . . ?
Cs61 C603 C604 O602 -33.36(19) . . . . ?
Cs61 C605 C606 N602 29.7(2) . . . . ?
Cs61 C607 C608 O603 35.6(2) . . . . ?
Cs61 C609 C610 O604 -40.5(2) . . . . ?
Cs61 C611 C612 N602 28.7(2) . . . . ?
Cs61 C613 C614 O605 45.11(18) . . . . ?
Cs61 C615 C616 O606 -32.17(19) . . . . ?
Cs61 C617 C618 N602 36.5(2) . . . . ?
O601 C603 C604 Cs61 -39.16(19) . . . . ?
O601 C603 C604 O602 -72.5(3) . . . . ?
O602 C605 C606 Cs61 40.21(18) . . . . ?
O602 C605 C606 N602 69.9(3) . . . . ?
O603 C609 C610 Cs61 -33.9(2) . . . . ?
O603 C609 C610 O604 -74.3(3) . . . . ?
O604 C611 C612 Cs61 42.3(2) . . . . ?
O604 C611 C612 N602 71.1(3) . . . . ?
O605 C615 C616 Cs61 -38.03(19) . . . . ?
O605 C615 C616 O606 -70.2(3) . . . . ?
O606 C617 C618 Cs61 35.02(19) . . . . ?
O606 C617 C618 N602 71.6(3) . . . . ?
N601 C601 C602 Cs61 34.3(2) . . . . ?
N601 C601 C602 O601 78.2(4) . . . . ?
N601 C607 C608 Cs61 32.5(2) . . . . ?
N601 C607 C608 O603 68.1(3) . . . . ?
N601 C613 C614 Cs61 27.6(2) . . . . ?
N601 C613 C614 O605 72.7(3) . . . . ?
C601 N601 C607 Cs61 -115.1(2) . . . . ?
C601 N601 C607 C608 -158.9(3) . . . . ?
C601 N601 C613 Cs61 115.3(3) . . . . ?
C601 N601 C613 C614 78.8(3) . . . . ?
C602 O601 C603 Cs61 116.9(3) . . . . ?
C602 O601 C603 C604 173.0(3) . . . . ?
C603 O601 C602 Cs61 -119.6(2) . . . . ?
C603 O601 C602 C601 179.4(3) . . . . ?
C604 O602 C605 Cs61 -127.2(2) . . . . ?
C604 O602 C605 C606 173.4(2) . . . . ?
C605 O602 C604 Cs61 126.4(2) . . . . ?
C605 O602 C604 C603 173.5(2) . . . . ?
C606 N602 C612 Cs61 119.7(2) . . . . ?
C606 N602 C612 C611 81.8(3) . . . . ?
C606 N602 C618 Cs61 -118.0(2) . . . . ?
C606 N602 C618 C617 -165.8(2) . . . . ?
C607 N601 C601 Cs61 117.8(2) . . . . ?
C607 N601 C601 C602 74.7(3) . . . . ?
C607 N601 C613 Cs61 -120.9(3) . . . . ?
C607 N601 C613 C614 -157.4(3) . . . . ?
C608 O603 C609 Cs61 132.1(3) . . . . ?
C608 O603 C609 C610 -178.9(2) . . . . ?
C609 O603 C608 Cs61 -131.7(3) . . . . ?
C609 O603 C608 C607 174.8(3) . . . . ?
C610 O604 C611 Cs61 -119.1(2) . . . . ?
C610 O604 C611 C612 180.0(3) . . . . ?
C611 O604 C610 Cs61 119.6(2) . . . . ?
C611 O604 C610 C609 175.5(3) . . . . ?
C612 N602 C606 Cs61 -120.4(3) . . . . ?
C612 N602 C606 C605 -159.2(3) . . . . ?
C612 N602 C618 Cs61 119.7(2) . . . . ?
C612 N602 C618 C617 71.9(3) . . . . ?
C613 N601 C601 Cs61 -118.7(2) . . . . ?
C613 N601 C601 C602 -161.8(3) . . . . ?
C613 N601 C607 Cs61 121.5(3) . . . . ?
C613 N601 C607 C608 77.8(3) . . . . ?
C614 O605 C615 Cs61 118.3(2) . . . . ?
C614 O605 C615 C616 171.9(2) . . . . ?
C615 O605 C614 Cs61 -120.7(2) . . . . ?
C615 O605 C614 C613 175.6(2) . . . . ?
C616 O606 C617 Cs61 -136.0(3) . . . . ?
C616 O606 C617 C618 172.3(2) . . . . ?
C617 O606 C616 Cs61 134.8(3) . . . . ?
C617 O606 C616 C615 -176.6(2) . . . . ?
C618 N602 C606 Cs61 116.3(2) . . . . ?
C618 N602 C606 C605 77.4(3) . . . . ?
C618 N602 C612 Cs61 -117.4(2) . . . . ?
C618 N602 C612 C611 -155.3(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 -1.9993 0.0003 0.0299 0.0377 0.0051
-1.0002 1.9986 -1.0002 0.0412 -0.0303 0.0402
0.9992 1.9983 -1.0005 0.0034 -0.0599 -0.0120
-0.0000 0.9998 -0.0001 -0.0055 -0.0115 0.0105
-0.9992 2.0007 1.0000 -0.0253 0.0141 0.0539
-0.0005 -0.0010 -1.0001 0.0332 -0.0222 -0.0068
1.0002 -1.9986 1.0002 -0.0412 0.0303 -0.0402
2.0000 -0.9990 1.0000 -0.0655 0.0040 -0.0558
0.9992 -2.0007 -1.0000 0.0253 -0.0141 -0.0539
