#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:58:30 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130640.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_4130640
loop_
_publ_author_name
'Johnson, Brittany J.'
'Antholine, William E.'
'Lindeman, Sergey V.'
'Graham, Michael J.'
'Mankad, Neal P.'
_publ_section_title
;
 A One-Hole Cu₄S Cluster with N₂O Reductase
 Activity: A Structural and Functional Model for CuZ.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13107
_journal_page_last               13110
_journal_paper_doi               10.1021/jacs.6b05480
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
'0.5(C76 H92 Cu4 N8 S), 0.25(C176 H232 Cu8 K2 N16 O12 S2), 0.5(C12 H24 K O6), C H2 Cl2, C4 H10 O'
_chemical_formula_sum            'C93 H128 Cl2 Cu4 K N8 O7 S'
_chemical_formula_weight         1866.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9912(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.17028(12)
_cell_length_b                   22.32611(16)
_cell_length_c                   29.9089(3)
_cell_measurement_reflns_used    42932
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8030
_cell_measurement_theta_min      3.5590
_cell_volume                     9870.67(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -99.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega -124.00  -79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -99.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega -124.00  -79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega -124.00  -79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -99.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5237 -125.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  170.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -15.0000  -30.0000 145

#__ type_ start__ end____ width___ exp.time_
 11 omega -115.00  -12.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 12 omega -115.00  -12.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -12.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5237  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  158.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  -30.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0395889000
_diffrn_orient_matrix_UB_12      -0.0632941000
_diffrn_orient_matrix_UB_13      0.0106727000
_diffrn_orient_matrix_UB_21      0.0731221000
_diffrn_orient_matrix_UB_22      0.0139314000
_diffrn_orient_matrix_UB_23      -0.0268494000
_diffrn_orient_matrix_UB_31      0.0628456000
_diffrn_orient_matrix_UB_32      0.0237336000
_diffrn_orient_matrix_UB_33      0.0442525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52258
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.71
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2113
_refine_ls_number_reflns         52258
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1514P)²+12.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                45459
_reflns_number_total             52258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05480_si_002.cif
_cod_data_source_block           neal1r5
_cod_original_cell_volume        9870.65(14)
_cod_database_code               4130640
_chemical_oxdiff_formula         'Cu4 S N8 K O6 C88 H116'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6184(6) 0.3816(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O7-C89 = O7-C100 = O8-C90 = O8-C91 = O9-C92 = O9-C93
 1.426 with sigma of 0.02
 O10-C94 = O10-C95 = O11-C96 = O11-C97 = O12-C98 = O12-C99
 1.426 with sigma of 0.02
 O7A-C89A = O7A-C00A = O8A-C90A = O8A-C91A = O9A-C92A = O9A-C93A
 1.426 with sigma of 0.02
 O10A-C94A = O10A-C95A = O11A-C96A = O11A-C97A = O12A-C98A = O12A-C99A
 1.426 with sigma of 0.02
 C89-C90 = C91-C92 = C93-C94 = C95-C96 = C97-C98 = C99-C100
 1.515 with sigma of 0.02
 C89A-C90A = C91A-C92A = C93A-C94A = C95A-C96A = C97A-C98A = C99A-C00A
 1.515 with sigma of 0.02
4. Rigid bond restraints
 Cu1, Cu2, Cu3, Cu4, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1A, Cu2A, Cu3A, Cu4A, S1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
  C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1A, N2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A,
  C14A, C15A, C16A, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, N4, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
 C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3A, N4A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A,
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, N6, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52,
 C53, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5A, N6A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A,
 C50A, C51A, C52A, C53A, C54A, C55A, C56A, C57A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, N8, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71,
 C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7A, N8A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A,
 C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6S, C5S, O1S, C3S, C4S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8S, C7S, O2S, C9S, C10S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C5S)
\\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(O2S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C9S)
\\sim Ueq, Uanis(C10S) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(K1) = Uanis(K1A)
Uanis(K2) = Uanis(K2A)
Uiso(C93) = Uiso(C95A)
Uiso(C95) = Uiso(C93A)
Uiso(C98A) = Uiso(C90)
Uiso(C89) = Uiso(C99A)
Uiso(C00A) = Uiso(C100)
Uiso(C99) = Uiso(C89A)
Uiso(C90A) = Uiso(C98)
Uiso(C97) = Uiso(O8A)
Uiso(C96) = Uiso(O9A)
Uiso(C96A) = Uiso(O9)
Uiso(C97A) = Uiso(O8)
6. Same fragment restrains
{O1S, C3S, C4S, C5S, C6S} sigma for 1-2: 0.02, 1-3: 0.04
as
{O2S, C7S, C8S, C9S, C10S}
7. Others
 Sof(K1A)=1-FVAR(1)
 Sof(K1)=FVAR(1)
 Sof(K2A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(C89A)=
 Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C91A)=Sof(H91C)=
 Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=Sof(H93D)=
 Sof(C94A)=Sof(H94C)=Sof(H94D)=Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=
 Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=
 Sof(H98D)=Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C00A)=Sof(H00A)=Sof(H00B)=1-FVAR(2)
 Sof(K2)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C89)=Sof(H89A)=
 Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(C92)=
 Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=
 Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=
 Sof(H10G)=Sof(H10H)=FVAR(2)
 Fixed Sof: H81A(0.5) H81B(0.5) H81C(0.5) H81D(0.5) C82(0.5) H82A(0.5)
 H82B(0.5) O4(0.5) C83(0.5) H83A(0.5) H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5)
 C82A(0.5) H82C(0.5) H82D(0.5) O4A(0.5) C83A(0.5) H83C(0.5) H83D(0.5) C84A(0.5)
 H84C(0.5) H84D(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C81(H81C,H81D), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C82A(H82C,H82D), C83A(H83C,H83D), C84A(H84C,H84D), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B),
 C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10G,
 H10H), C89A(H89C,H89D), C90A(H90C,H90D), C91A(H91C,H91D), C92A(H92C,H92D),
 C93A(H93C,H93D), C94A(H94C,H94D), C95A(H95C,H95D), C96A(H96C,H96D), C97A(H97C,
 H97D), C98A(H98C,H98D), C99A(H99C,H99D), C00A(H00A,H00B), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C7S(H7SB,H7SA), C9S(H9SA,H9SB)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C13(H13), C15(H15), C20(H20), C23(H23), C25(H25),
 C32(H32), C34(H34), C39(H39), C42(H42), C44(H44), C51(H51), C53(H53), C58(H58),
  C61(H61), C63(H63), C70(H70), C72(H72), C1A(H1A), C4A(H4A), C6A(H6A),
 C13A(H13A), C15A(H15A), C20A(H20A), C23A(H23A), C25A(H25A), C32A(H32A),
 C34A(H34A), C39A(H39A), C42A(H42A), C44A(H44A), C51A(H51A), C53A(H53A),
 C58A(H58A), C61A(H61A), C63A(H63A), C70A(H70A), C72A(H72A)
8.c Idealised Me refined with riding coordinates:
 C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C10S(H10I,H10J,
 H10K)
8.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10D,H10E,H10F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C46A(H46D,
 H46E,H46F), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F), C55A(H55D,H55E,H55F),
 C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C65A(H65D,H65E,H65F), C66A(H66D,
 H66E,H66F), C67A(H67D,H67E,H67F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F),
 C76A(H76D,H76E,H76F)
;
_olex2_date_sample_data_collection 2015-08-19
_olex2_date_sample_submission    2015-08-12
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.22222(7) 0.34098(5) 0.78257(3) 0.02815(18) Uani 1 d . . . U
Cu2 Cu 0.29366(5) 0.34751(4) 0.86641(3) 0.02902(18) Uani 1 d . . . U
Cu3 Cu 0.11604(7) 0.34228(4) 0.87933(3) 0.02707(18) Uani 1 d . . . U
Cu4 Cu 0.04398(5) 0.35616(4) 0.79500(3) 0.02776(17) Uani 1 d . . . U
S1 S 0.17173(8) 0.39892(6) 0.83164(4) 0.0256(2) Uani 1 d . . . U
N1 N 0.3100(3) 0.2773(2) 0.77925(17) 0.0371(11) Uani 1 d . . . U
N2 N 0.3894(4) 0.2922(3) 0.8550(2) 0.0341(13) Uani 1 d . . . U
N3 N 0.3280(3) 0.3739(3) 0.93322(17) 0.0267(11) Uani 1 d . . . U
N4 N 0.1799(3) 0.3673(2) 0.94368(17) 0.0276(10) Uani 1 d . . . U
N5 N 0.0183(3) 0.2843(2) 0.87982(17) 0.0288(10) Uani 1 d . . . U
N6 N -0.0528(4) 0.3066(3) 0.80487(19) 0.0339(13) Uani 1 d . . . U
N7 N 0.0180(4) 0.3867(3) 0.7310(2) 0.0345(13) Uani 1 d . . . U
N8 N 0.1631(3) 0.3703(2) 0.71966(18) 0.0348(11) Uani 1 d . . . U
C1 C 0.3775(4) 0.2669(3) 0.8147(2) 0.0341(13) Uani 1 d . . . U
H1 H 0.4214 0.2384 0.8106 0.041 Uiso 1 calc . . R .
C2 C 0.3057(4) 0.2407(3) 0.74034(19) 0.0349(11) Uani 1 d . . . U
C3 C 0.3644(5) 0.2491(3) 0.7100(2) 0.0428(13) Uani 1 d . . . U
C4 C 0.3592(6) 0.2133(4) 0.6726(2) 0.0520(16) Uani 1 d . . . U
H4 H 0.3998 0.2192 0.6531 0.062 Uiso 1 calc . . R .
C5 C 0.2938(6) 0.1675(4) 0.6628(2) 0.0626(19) Uani 1 d . . . U
C6 C 0.2362(5) 0.1586(3) 0.6926(2) 0.0515(15) Uani 1 d . . . U
H6 H 0.1914 0.1282 0.6861 0.062 Uiso 1 calc . . R .
C7 C 0.2439(6) 0.1949(3) 0.7326(3) 0.0385(14) Uani 1 d . . . U
C8 C 0.4357(5) 0.3008(4) 0.7203(3) 0.0487(17) Uani 1 d . . . U
H8A H 0.4092 0.3355 0.7325 0.073 Uiso 1 calc . . GR .
H8B H 0.4535 0.3122 0.6919 0.073 Uiso 1 calc . . GR .
H8C H 0.4891 0.2872 0.7429 0.073 Uiso 1 calc . . GR .
C9 C 0.2839(6) 0.1285(4) 0.6199(2) 0.066(2) Uani 1 d . . . U
H9A H 0.2438 0.1485 0.5939 0.098 Uiso 1 calc . . GR .
H9B H 0.2581 0.0897 0.6252 0.098 Uiso 1 calc . . GR .
H9C H 0.3435 0.1225 0.6130 0.098 Uiso 1 calc . . GR .
C10 C 0.1815(4) 0.1846(3) 0.7642(2) 0.0464(14) Uani 1 d . . . U
H10A H 0.2172 0.1767 0.7953 0.070 Uiso 1 calc . . GR .
H10B H 0.1427 0.1500 0.7535 0.070 Uiso 1 calc . . GR .
H10C H 0.1439 0.2202 0.7646 0.070 Uiso 1 calc . . GR .
C11 C 0.4680(5) 0.2742(3) 0.8889(2) 0.0341(14) Uani 1 d . . . U
C12 C 0.4559(5) 0.2337(3) 0.9223(3) 0.0364(15) Uani 1 d . . . U
C13 C 0.5316(5) 0.2171(4) 0.9567(3) 0.0468(18) Uani 1 d . . . U
H13 H 0.5239 0.1910 0.9807 0.056 Uiso 1 calc . . R .
C14 C 0.6159(5) 0.2381(4) 0.9561(3) 0.0509(19) Uani 1 d . . . U
C15 C 0.6261(5) 0.2793(4) 0.9226(3) 0.0479(18) Uani 1 d . . . U
H15 H 0.6845 0.2950 0.9232 0.058 Uiso 1 calc . . R .
C16 C 0.5536(4) 0.2981(4) 0.8884(2) 0.0354(14) Uani 1 d . . . U
C17 C 0.3641(5) 0.2097(4) 0.9240(3) 0.0493(18) Uani 1 d . . . U
H17A H 0.3266 0.2423 0.9315 0.074 Uiso 1 calc . . GR .
H17B H 0.3707 0.1785 0.9476 0.074 Uiso 1 calc . . GR .
H17C H 0.3353 0.1927 0.8941 0.074 Uiso 1 calc . . GR .
C18 C 0.6974(6) 0.2209(5) 0.9937(4) 0.083(4) Uani 1 d . . . U
H18A H 0.7155 0.2550 1.0143 0.124 Uiso 1 calc . . GR .
H18B H 0.7477 0.2095 0.9798 0.124 Uiso 1 calc . . GR .
H18C H 0.6816 0.1870 1.0111 0.124 Uiso 1 calc . . GR .
C19 C 0.5647(5) 0.3430(4) 0.8534(3) 0.0481(18) Uani 1 d . . . U
H19A H 0.6056 0.3272 0.8352 0.072 Uiso 1 calc . . GR .
H19B H 0.5901 0.3800 0.8688 0.072 Uiso 1 calc . . GR .
H19C H 0.5056 0.3516 0.8332 0.072 Uiso 1 calc . . GR .
C20 C 0.2644(4) 0.3807(3) 0.9578(2) 0.0311(13) Uani 1 d . . . U
H20 H 0.2832 0.3966 0.9879 0.037 Uiso 1 calc . . R .
C21 C 0.4190(4) 0.3885(4) 0.9514(3) 0.0362(14) Uani 1 d . . . U
C22 C 0.4677(5) 0.3601(4) 0.9923(3) 0.0469(17) Uani 1 d . . . U
C23 C 0.5603(5) 0.3737(5) 1.0054(3) 0.059(2) Uani 1 d . . . U
H23 H 0.5950 0.3554 1.0324 0.071 Uiso 1 calc . . R .
C24 C 0.6036(5) 0.4123(5) 0.9812(3) 0.066(2) Uani 1 d . . . U
C25 C 0.5551(5) 0.4409(5) 0.9438(3) 0.054(2) Uani 1 d . . . U
H25 H 0.5847 0.4685 0.9278 0.064 Uiso 1 calc . . R .
C26 C 0.4617(5) 0.4306(4) 0.9279(3) 0.0404(15) Uani 1 d . . . U
C27 C 0.4283(6) 0.3178(4) 1.0181(3) 0.056(2) Uani 1 d . . . U
H27A H 0.4135 0.3379 1.0446 0.084 Uiso 1 calc . . GR .
H27B H 0.4714 0.2854 1.0287 0.084 Uiso 1 calc . . GR .
H27C H 0.3730 0.3013 0.9986 0.084 Uiso 1 calc . . GR .
C28 C 0.7065(5) 0.4201(7) 0.9980(4) 0.085(4) Uani 1 d . . . U
H28A H 0.7200 0.4364 1.0292 0.128 Uiso 1 calc . . GR .
H28B H 0.7288 0.4476 0.9776 0.128 Uiso 1 calc . . GR .
H28C H 0.7363 0.3811 0.9980 0.128 Uiso 1 calc . . GR .
C29 C 0.4108(5) 0.4638(4) 0.8862(3) 0.0444(17) Uani 1 d . . . U
H29A H 0.3959 0.4361 0.8601 0.067 Uiso 1 calc . . GR .
H29B H 0.4484 0.4964 0.8789 0.067 Uiso 1 calc . . GR .
H29C H 0.3549 0.4803 0.8923 0.067 Uiso 1 calc . . GR .
C30 C 0.1226(4) 0.3807(3) 0.97464(18) 0.0304(10) Uani 1 d . . . U
C31 C 0.1263(4) 0.3447(3) 1.0136(2) 0.0349(13) Uani 1 d . . . U
C32 C 0.0660(4) 0.3607(3) 1.0420(2) 0.0414(13) Uani 1 d . . . U
H32 H 0.0651 0.3365 1.0680 0.050 Uiso 1 calc . . R .
C33 C 0.0094(4) 0.4092(3) 1.0337(2) 0.0398(13) Uani 1 d . . . U
C34 C 0.0085(4) 0.4433(3) 0.9951(2) 0.0391(14) Uani 1 d . . . U
H34 H -0.0309 0.4768 0.9889 0.047 Uiso 1 calc . . R .
C35 C 0.0635(4) 0.4300(3) 0.9652(2) 0.0342(12) Uani 1 d . . . U
C36 C 0.1833(4) 0.2919(3) 1.0233(2) 0.0416(13) Uani 1 d . . . U
H36A H 0.1776 0.2681 0.9953 0.062 Uiso 1 calc . . GR .
H36B H 0.1643 0.2677 1.0468 0.062 Uiso 1 calc . . GR .
H36C H 0.2464 0.3042 1.0345 0.062 Uiso 1 calc . . GR .
C37 C -0.0528(4) 0.4249(5) 1.0661(2) 0.058(2) Uani 1 d . . . U
H37A H -0.0524 0.3920 1.0878 0.087 Uiso 1 calc . . GR .
H37B H -0.1146 0.4312 1.0481 0.087 Uiso 1 calc . . GR .
H37C H -0.0311 0.4616 1.0830 0.087 Uiso 1 calc . . GR .
C38 C 0.0583(6) 0.4673(4) 0.9223(3) 0.0425(16) Uani 1 d . . . U
H38A H 0.1194 0.4791 0.9201 0.064 Uiso 1 calc . . GR .
H38B H 0.0220 0.5032 0.9238 0.064 Uiso 1 calc . . GR .
H38C H 0.0301 0.4437 0.8952 0.064 Uiso 1 calc . . GR .
C39 C -0.0510(4) 0.2793(3) 0.8434(2) 0.0300(13) Uani 1 d . . . U
H39 H -0.1010 0.2548 0.8458 0.036 Uiso 1 calc . . R .
C40 C 0.0183(3) 0.2439(2) 0.91668(18) 0.0288(10) Uani 1 d . . . U
C41 C 0.0758(4) 0.1948(3) 0.9217(2) 0.0352(14) Uani 1 d . . . U
C42 C 0.0803(5) 0.1562(3) 0.9586(2) 0.0451(14) Uani 1 d . . . U
H42 H 0.1190 0.1223 0.9616 0.054 Uiso 1 calc . . R .
C43 C 0.0293(5) 0.1662(3) 0.9913(2) 0.0460(14) Uani 1 d . . . U
C44 C -0.0281(5) 0.2141(3) 0.9852(2) 0.0420(14) Uani 1 d . . . U
H44 H -0.0649 0.2201 1.0067 0.050 Uiso 1 calc . . R .
C45 C -0.0360(4) 0.2551(3) 0.94886(18) 0.0324(11) Uani 1 d . . . U
C46 C 0.1337(5) 0.1835(3) 0.8870(3) 0.0502(15) Uani 1 d . . . U
H46A H 0.0944 0.1742 0.8570 0.075 Uiso 1 calc . . GR .
H46B H 0.1743 0.1496 0.8972 0.075 Uiso 1 calc . . GR .
H46C H 0.1695 0.2193 0.8844 0.075 Uiso 1 calc . . GR .
C47 C 0.0342(6) 0.1251(4) 1.0320(2) 0.061(2) Uani 1 d . . . U
H47A H -0.0202 0.1000 1.0269 0.091 Uiso 1 calc . . GR .
H47B H 0.0382 0.1491 1.0598 0.091 Uiso 1 calc . . GR .
H47C H 0.0878 0.0995 1.0357 0.091 Uiso 1 calc . . GR .
C48 C -0.1001(4) 0.3076(3) 0.9431(2) 0.0384(15) Uani 1 d . . . U
H48A H -0.0743 0.3411 0.9291 0.058 Uiso 1 calc . . GR .
H48B H -0.1093 0.3199 0.9732 0.058 Uiso 1 calc . . GR .
H48C H -0.1582 0.2961 0.9233 0.058 Uiso 1 calc . . GR .
C49 C -0.1362(4) 0.2963(3) 0.7701(2) 0.0329(13) Uani 1 d . . . U
C50 C -0.2154(4) 0.3297(3) 0.7695(2) 0.0372(14) Uani 1 d . . . U
C51 C -0.2900(4) 0.3226(3) 0.7330(2) 0.0383(12) Uani 1 d . . . U
H51 H -0.3424 0.3463 0.7320 0.046 Uiso 1 calc . . R .
C52 C -0.2892(4) 0.2812(3) 0.6977(2) 0.0396(14) Uani 1 d . . . U
C53 C -0.2126(5) 0.2478(3) 0.7002(2) 0.0431(14) Uani 1 d . . . U
H53 H -0.2119 0.2186 0.6771 0.052 Uiso 1 calc . . R .
C54 C -0.1361(5) 0.2548(3) 0.7350(2) 0.0383(15) Uani 1 d . . . U
C55 C -0.2211(5) 0.3740(4) 0.8058(3) 0.0478(18) Uani 1 d . . . U
H55A H -0.2242 0.3528 0.8342 0.072 Uiso 1 calc . . GR .
H55B H -0.2755 0.3985 0.7959 0.072 Uiso 1 calc . . GR .
H55C H -0.1675 0.3997 0.8115 0.072 Uiso 1 calc . . GR .
C56 C -0.3706(4) 0.2764(4) 0.6579(2) 0.0550(18) Uani 1 d . . . U
H56A H -0.4165 0.2509 0.6667 0.083 Uiso 1 calc . . GR .
H56B H -0.3522 0.2589 0.6314 0.083 Uiso 1 calc . . GR .
H56C H -0.3959 0.3164 0.6499 0.083 Uiso 1 calc . . GR .
C57 C -0.0513(6) 0.2200(4) 0.7362(3) 0.059(2) Uani 1 d . . . U
H57A H 0.0009 0.2470 0.7432 0.089 Uiso 1 calc . . GR .
H57B H -0.0546 0.2012 0.7062 0.089 Uiso 1 calc . . GR .
H57C H -0.0445 0.1889 0.7599 0.089 Uiso 1 calc . . GR .
C58 C 0.0793(4) 0.3897(3) 0.7056(2) 0.0319(13) Uani 1 d . . . U
H58 H 0.0619 0.4067 0.6758 0.038 Uiso 1 calc . . R .
C59 C -0.0685(5) 0.4086(3) 0.7094(2) 0.0352(14) Uani 1 d . . . U
C60 C -0.1055(5) 0.4550(3) 0.7324(3) 0.0403(15) Uani 1 d . . . U
C61 C -0.1952(5) 0.4741(4) 0.7128(3) 0.0511(18) Uani 1 d . . . U
H61 H -0.2203 0.5047 0.7282 0.061 Uiso 1 calc . . R .
C62 C -0.2488(6) 0.4507(4) 0.6726(4) 0.063(2) Uani 1 d . . . U
C63 C -0.2097(6) 0.4066(4) 0.6508(3) 0.0560(19) Uani 1 d . . . U
H63 H -0.2446 0.3892 0.6236 0.067 Uiso 1 calc . . R .
C64 C -0.1212(6) 0.3867(4) 0.6674(3) 0.0474(17) Uani 1 d . . . U
C65 C -0.0516(5) 0.4821(3) 0.7724(3) 0.0464(18) Uani 1 d . . . U
H65A H -0.0443 0.4541 0.7982 0.070 Uiso 1 calc . . GR .
H65B H -0.0813 0.5186 0.7797 0.070 Uiso 1 calc . . GR .
H65C H 0.0080 0.4921 0.7669 0.070 Uiso 1 calc . . GR .
C66 C -0.3441(6) 0.4674(5) 0.6540(4) 0.080(3) Uani 1 d . . . U
H66A H -0.3746 0.4727 0.6793 0.120 Uiso 1 calc . . GR .
H66B H -0.3742 0.4356 0.6336 0.120 Uiso 1 calc . . GR .
H66C H -0.3466 0.5049 0.6367 0.120 Uiso 1 calc . . GR .
C67 C -0.0886(6) 0.3358(6) 0.6423(3) 0.069(3) Uani 1 d . . . U
H67A H -0.0535 0.3517 0.6212 0.103 Uiso 1 calc . . GR .
H67B H -0.1407 0.3134 0.6249 0.103 Uiso 1 calc . . GR .
H67C H -0.0504 0.3091 0.6646 0.103 Uiso 1 calc . . GR .
C68 C 0.2212(4) 0.3825(3) 0.68820(19) 0.0356(12) Uani 1 d . . . U
C69 C 0.2190(4) 0.3491(3) 0.6488(2) 0.0342(13) Uani 1 d . . . U
C70 C 0.2766(4) 0.3617(3) 0.6210(2) 0.0386(12) Uani 1 d . . . U
H70 H 0.2718 0.3393 0.5935 0.046 Uiso 1 calc . . R .
C71 C 0.3411(4) 0.4055(3) 0.6314(2) 0.0396(13) Uani 1 d . . . U
C72 C 0.3460(4) 0.4399(4) 0.6713(2) 0.0381(14) Uani 1 d . . . U
H72 H 0.3901 0.4707 0.6789 0.046 Uiso 1 calc . . R .
C73 C 0.2861(4) 0.4290(3) 0.70001(19) 0.0330(11) Uani 1 d . . . U
C74 C 0.1481(4) 0.2986(3) 0.6366(2) 0.0384(12) Uani 1 d . . . U
H74A H 0.1416 0.2783 0.6647 0.058 Uiso 1 calc . . GR .
H74B H 0.1680 0.2696 0.6162 0.058 Uiso 1 calc . . GR .
H74C H 0.0898 0.3157 0.6210 0.058 Uiso 1 calc . . GR .
C75 C 0.4097(4) 0.4174(4) 0.6019(2) 0.0484(16) Uani 1 d . . . U
H75A H 0.4479 0.3819 0.6022 0.073 Uiso 1 calc . . GR .
H75B H 0.4476 0.4517 0.6143 0.073 Uiso 1 calc . . GR .
H75C H 0.3775 0.4260 0.5703 0.073 Uiso 1 calc . . GR .
C76 C 0.2920(5) 0.4655(3) 0.7430(3) 0.0396(15) Uani 1 d . . . U
H76A H 0.2309 0.4753 0.7465 0.059 Uiso 1 calc . . GR .
H76B H 0.3254 0.5026 0.7409 0.059 Uiso 1 calc . . GR .
H76C H 0.3236 0.4424 0.7697 0.059 Uiso 1 calc . . GR .
Cu1A Cu 0.62893(6) 0.32984(4) 0.38314(3) 0.02477(19) Uani 1 d . . . U
Cu2A Cu 0.78830(5) 0.32026(4) 0.37429(3) 0.02714(18) Uani 1 d . . . U
Cu3A Cu 0.71714(7) 0.33083(5) 0.27817(3) 0.02860(19) Uani 1 d . . . U
Cu4A Cu 0.55799(5) 0.32634(4) 0.28665(3) 0.02862(17) Uani 1 d . . . U
S1A S 0.67070(7) 0.27496(6) 0.32963(4) 0.0258(3) Uani 1 d . . . U
N1A N 0.6754(4) 0.3854(2) 0.43402(19) 0.0329(12) Uani 1 d . . . U
N2A N 0.8273(3) 0.3697(3) 0.43110(17) 0.0242(10) Uani 1 d . . . U
N3A N 0.8998(3) 0.2912(3) 0.35428(19) 0.0283(11) Uani 1 d . . . U
N4A N 0.8406(3) 0.3012(2) 0.27506(16) 0.0321(11) Uani 1 d . . . U
N5A N 0.6757(3) 0.3920(3) 0.23147(18) 0.0344(11) Uani 1 d . . . U
N6A N 0.5268(4) 0.3819(3) 0.23502(19) 0.0308(12) Uani 1 d . . . U
N7A N 0.4481(4) 0.2983(3) 0.30382(19) 0.0304(12) Uani 1 d . . . U
N8A N 0.5018(3) 0.3050(2) 0.38356(17) 0.0307(11) Uani 1 d . . . U
C1A C 0.7618(5) 0.3960(3) 0.4477(2) 0.0346(14) Uani 1 d . . . U
H1A H 0.7799 0.4247 0.4714 0.042 Uiso 1 calc . . R .
C2A C 0.6188(4) 0.4246(3) 0.4527(2) 0.0332(11) Uani 1 d . . . U
C3A C 0.6019(4) 0.4127(3) 0.4961(2) 0.0412(13) Uani 1 d . . . U
C4A C 0.5428(5) 0.4499(4) 0.5128(3) 0.0557(18) Uani 1 d . . . U
H4A H 0.5302 0.4413 0.5418 0.067 Uiso 1 calc . . R .
C5A C 0.5022(5) 0.4987(3) 0.4885(4) 0.068(2) Uani 1 d . . . U
C6A C 0.5216(5) 0.5107(3) 0.4449(3) 0.0574(17) Uani 1 d . . . U
H6A H 0.4956 0.5448 0.4279 0.069 Uiso 1 calc . . R .
C7A C 0.5783(5) 0.4732(4) 0.4266(3) 0.0446(17) Uani 1 d . . . U
C8A C 0.6458(5) 0.3612(4) 0.5241(3) 0.0498(17) Uani 1 d . . . U
H8AA H 0.6385 0.3250 0.5051 0.075 Uiso 1 calc . . GR .
H8AB H 0.6175 0.3551 0.5501 0.075 Uiso 1 calc . . GR .
H8AC H 0.7104 0.3696 0.5354 0.075 Uiso 1 calc . . GR .
C9A C 0.4340(7) 0.5378(4) 0.5059(5) 0.103(4) Uani 1 d . . . U
H9AA H 0.3803 0.5139 0.5070 0.154 Uiso 1 calc . . GR .
H9AB H 0.4165 0.5718 0.4851 0.154 Uiso 1 calc . . GR .
H9AC H 0.4616 0.5525 0.5367 0.154 Uiso 1 calc . . GR .
C10A C 0.5998(5) 0.4855(3) 0.3818(2) 0.0488(15) Uani 1 d . . . U
H10D H 0.6645 0.4942 0.3862 0.073 Uiso 1 calc . . GR .
H10E H 0.5647 0.5202 0.3676 0.073 Uiso 1 calc . . GR .
H10F H 0.5844 0.4505 0.3618 0.073 Uiso 1 calc . . GR .
C11A C 0.9187(4) 0.3853(3) 0.4504(2) 0.0289(12) Uani 1 d . . . U
C12A C 0.9605(4) 0.4286(3) 0.4275(3) 0.0322(14) Uani 1 d . . . U
C13A C 1.0506(5) 0.4432(4) 0.4460(3) 0.0437(16) Uani 1 d . . . U
H13A H 1.0805 0.4712 0.4307 0.052 Uiso 1 calc . . R .
C14A C 1.0968(5) 0.4176(4) 0.4862(3) 0.0453(17) Uani 1 d . . . U
C15A C 1.0543(5) 0.3750(3) 0.5078(2) 0.0356(14) Uani 1 d . . . U
H15A H 1.0879 0.3563 0.5348 0.043 Uiso 1 calc . . R .
C16A C 0.9631(5) 0.3585(3) 0.4912(2) 0.0318(13) Uani 1 d . . . U
C17A C 0.9106(5) 0.4592(4) 0.3841(3) 0.0468(18) Uani 1 d . . . U
H17D H 0.8920 0.4292 0.3598 0.070 Uiso 1 calc . . GR .
H17E H 0.9504 0.4886 0.3744 0.070 Uiso 1 calc . . GR .
H17F H 0.8569 0.4795 0.3898 0.070 Uiso 1 calc . . GR .
C18A C 1.1978(5) 0.4320(5) 0.5052(3) 0.060(2) Uani 1 d . . . U
H18D H 1.2331 0.3949 0.5080 0.091 Uiso 1 calc . . GR .
H18E H 1.2057 0.4509 0.5354 0.091 Uiso 1 calc . . GR .
H18F H 1.2188 0.4594 0.4842 0.091 Uiso 1 calc . . GR .
C19A C 0.9175(6) 0.3149(3) 0.5138(3) 0.0443(17) Uani 1 d . . . U
H19D H 0.8911 0.3351 0.5368 0.066 Uiso 1 calc . . GR .
H19E H 0.9612 0.2848 0.5289 0.066 Uiso 1 calc . . GR .
H19F H 0.8695 0.2954 0.4910 0.066 Uiso 1 calc . . GR .
C20A C 0.9039(4) 0.2844(3) 0.3113(2) 0.0340(13) Uani 1 d . . . U
H20A H 0.9566 0.2659 0.3056 0.041 Uiso 1 calc . . R .
C21A C 0.9753(4) 0.2714(3) 0.3891(2) 0.0284(12) Uani 1 d . . . U
C22A C 1.0615(4) 0.2978(3) 0.3946(2) 0.0274(12) Uani 1 d . . . U
C23A C 1.1291(4) 0.2807(4) 0.4315(2) 0.0355(14) Uani 1 d . . . U
H23A H 1.1873 0.2984 0.4355 0.043 Uiso 1 calc . . R .
C24A C 1.1137(5) 0.2380(3) 0.4630(3) 0.0407(16) Uani 1 d . . . U
C25A C 1.0287(5) 0.2114(3) 0.4575(3) 0.0415(15) Uani 1 d . . . U
H25A H 1.0178 0.1827 0.4790 0.050 Uiso 1 calc . . R .
C26A C 0.9600(5) 0.2275(3) 0.4202(3) 0.0303(13) Uani 1 d . . . U
C27A C 1.0802(4) 0.3455(4) 0.3632(2) 0.0397(16) Uani 1 d . . . U
H27D H 1.1087 0.3278 0.3401 0.060 Uiso 1 calc . . GR .
H27E H 1.1209 0.3754 0.3810 0.060 Uiso 1 calc . . GR .
H27F H 1.0233 0.3648 0.3481 0.060 Uiso 1 calc . . GR .
C28A C 1.1871(6) 0.2251(4) 0.5069(3) 0.055(2) Uani 1 d . . . U
H28D H 1.2464 0.2227 0.4991 0.083 Uiso 1 calc . . GR .
H28E H 1.1738 0.1870 0.5203 0.083 Uiso 1 calc . . GR .
H28F H 1.1876 0.2574 0.5291 0.083 Uiso 1 calc . . GR .
C29A C 0.8682(5) 0.1975(3) 0.4149(3) 0.0410(16) Uani 1 d . . . U
H29D H 0.8246 0.2264 0.4219 0.061 Uiso 1 calc . . GR .
H29E H 0.8735 0.1635 0.4361 0.061 Uiso 1 calc . . GR .
H29F H 0.8473 0.1832 0.3833 0.061 Uiso 1 calc . . GR .
C30A C 0.8574(3) 0.2861(3) 0.23237(18) 0.0328(11) Uani 1 d . . . U
C31A C 0.9220(4) 0.3185(3) 0.2144(2) 0.0327(13) Uani 1 d . . . U
C32A C 0.9332(4) 0.3052(3) 0.17083(19) 0.0400(13) Uani 1 d . . . U
H32A H 0.9758 0.3277 0.1589 0.048 Uiso 1 calc . . R .
C33A C 0.8856(4) 0.2610(3) 0.1443(2) 0.0439(14) Uani 1 d . . . U
C34A C 0.8230(4) 0.2302(3) 0.1626(2) 0.0417(14) Uani 1 d . . . U
H34A H 0.7876 0.2003 0.1442 0.050 Uiso 1 calc . . R .
C35A C 0.8086(4) 0.2404(3) 0.2060(2) 0.0407(13) Uani 1 d . . . U
C36A C 0.9728(4) 0.3706(3) 0.23986(19) 0.0376(12) Uani 1 d . . . U
H36D H 0.9318 0.3945 0.2537 0.056 Uiso 1 calc . . GR .
H36E H 0.9970 0.3955 0.2185 0.056 Uiso 1 calc . . GR .
H36F H 1.0227 0.3556 0.2640 0.056 Uiso 1 calc . . GR .
C37A C 0.8984(5) 0.2465(4) 0.0965(2) 0.0528(18) Uani 1 d . . . U
H37D H 0.8444 0.2586 0.0737 0.079 Uiso 1 calc . . GR .
H37E H 0.9079 0.2033 0.0940 0.079 Uiso 1 calc . . GR .
H37F H 0.9512 0.2682 0.0910 0.079 Uiso 1 calc . . GR .
C38A C 0.7388(6) 0.2054(4) 0.2255(3) 0.058(2) Uani 1 d . . . U
H38D H 0.7677 0.1893 0.2557 0.087 Uiso 1 calc . . GR .
H38E H 0.7148 0.1723 0.2047 0.087 Uiso 1 calc . . GR .
H38F H 0.6893 0.2321 0.2285 0.087 Uiso 1 calc . . GR .
C39A C 0.5888(4) 0.4058(3) 0.2172(2) 0.0339(14) Uani 1 d . . . U
H39A H 0.5715 0.4341 0.1931 0.041 Uiso 1 calc . . R .
C40A C 0.7373(3) 0.4312(3) 0.2146(2) 0.0353(12) Uani 1 d . . . U
C41A C 0.7797(5) 0.4764(4) 0.2428(3) 0.0401(15) Uani 1 d . . . U
C42A C 0.8431(4) 0.5129(3) 0.2288(3) 0.0504(15) Uani 1 d . . . U
H42A H 0.8717 0.5441 0.2484 0.060 Uiso 1 calc . . R .
C43A C 0.8645(5) 0.5044(3) 0.1871(3) 0.0519(16) Uani 1 d . . . U
C44A C 0.8226(5) 0.4588(4) 0.1588(3) 0.0546(18) Uani 1 d . . . U
H44A H 0.8384 0.4528 0.1301 0.066 Uiso 1 calc . . R .
C45A C 0.7565(4) 0.4205(3) 0.1711(2) 0.0408(13) Uani 1 d . . . U
C46A C 0.7521(5) 0.4903(3) 0.2879(2) 0.0478(15) Uani 1 d . . . U
H46D H 0.6872 0.4991 0.2816 0.072 Uiso 1 calc . . GR .
H46E H 0.7861 0.5252 0.3025 0.072 Uiso 1 calc . . GR .
H46F H 0.7654 0.4557 0.3084 0.072 Uiso 1 calc . . GR .
C47A C 0.9399(6) 0.5420(4) 0.1742(4) 0.074(3) Uani 1 d . . . U
H47D H 0.9464 0.5798 0.1913 0.111 Uiso 1 calc . . GR .
H47E H 0.9243 0.5504 0.1412 0.111 Uiso 1 calc . . GR .
H47F H 0.9970 0.5198 0.1819 0.111 Uiso 1 calc . . GR .
C48A C 0.7139(5) 0.3738(4) 0.1412(2) 0.0502(17) Uani 1 d . . . U
H48D H 0.7262 0.3352 0.1569 0.075 Uiso 1 calc . . GR .
H48E H 0.7379 0.3736 0.1134 0.075 Uiso 1 calc . . GR .
H48F H 0.6485 0.3808 0.1329 0.075 Uiso 1 calc . . GR .
C49A C 0.4370(4) 0.3996(3) 0.2137(2) 0.0325(14) Uani 1 d . . . U
C50A C 0.3924(4) 0.3753(4) 0.1709(2) 0.0383(15) Uani 1 d . . . U
C51A C 0.3038(5) 0.3918(4) 0.1509(3) 0.0442(17) Uani 1 d . . . U
H51A H 0.2751 0.3756 0.1219 0.053 Uiso 1 calc . . R .
C52A C 0.2564(5) 0.4318(4) 0.1727(3) 0.0438(16) Uani 1 d . . . U
C53A C 0.3006(5) 0.4558(3) 0.2139(3) 0.0385(14) Uani 1 d . . . U
H53A H 0.2692 0.4839 0.2284 0.046 Uiso 1 calc . . R .
C54A C 0.3910(5) 0.4408(3) 0.2359(3) 0.0368(15) Uani 1 d . . . U
C55A C 0.4405(5) 0.3284(4) 0.1466(2) 0.0479(18) Uani 1 d . . . U
H55D H 0.4849 0.3485 0.1326 0.072 Uiso 1 calc . . GR .
H55E H 0.3957 0.3079 0.1228 0.072 Uiso 1 calc . . GR .
H55F H 0.4713 0.2990 0.1691 0.072 Uiso 1 calc . . GR .
C56A C 0.1595(5) 0.4484(5) 0.1530(3) 0.056(2) Uani 1 d . . . U
H56D H 0.1561 0.4906 0.1437 0.084 Uiso 1 calc . . GR .
H56E H 0.1240 0.4421 0.1762 0.084 Uiso 1 calc . . GR .
H56F H 0.1354 0.4232 0.1262 0.084 Uiso 1 calc . . GR .
C57A C 0.4364(5) 0.4657(4) 0.2802(3) 0.0445(16) Uani 1 d . . . U
H57D H 0.4466 0.4339 0.3033 0.067 Uiso 1 calc . . GR .
H57E H 0.3985 0.4970 0.2891 0.067 Uiso 1 calc . . GR .
H57F H 0.4946 0.4829 0.2778 0.067 Uiso 1 calc . . GR .
C58A C 0.4380(4) 0.2913(3) 0.3458(2) 0.0270(12) Uani 1 d . . . U
H58A H 0.3821 0.2757 0.3499 0.032 Uiso 1 calc . . R .
C59A C 0.3714(4) 0.2803(3) 0.2685(2) 0.0269(12) Uani 1 d . . . U
C60A C 0.3845(5) 0.2352(3) 0.2371(2) 0.0369(14) Uani 1 d . . . U
C61A C 0.3154(4) 0.2213(3) 0.2002(2) 0.0425(14) Uani 1 d . . . U
H61A H 0.3263 0.1922 0.1789 0.051 Uiso 1 calc . . R .
C62A C 0.2295(4) 0.2483(4) 0.1924(2) 0.0432(15) Uani 1 d . . . U
C63A C 0.2167(4) 0.2917(3) 0.2229(2) 0.0404(14) Uani 1 d . . . U
H63A H 0.1598 0.3113 0.2182 0.048 Uiso 1 calc . . R .
C64A C 0.2855(4) 0.3079(3) 0.2609(2) 0.0321(13) Uani 1 d . . . U
C65A C 0.4759(5) 0.2044(3) 0.2440(3) 0.0454(17) Uani 1 d . . . U
H65D H 0.5208 0.2328 0.2377 0.068 Uiso 1 calc . . GR .
H65E H 0.4713 0.1703 0.2230 0.068 Uiso 1 calc . . GR .
H65F H 0.4945 0.1902 0.2757 0.068 Uiso 1 calc . . GR .
C66A C 0.1573(5) 0.2320(4) 0.1519(3) 0.060(2) Uani 1 d . . . U
H66D H 0.1725 0.1938 0.1393 0.089 Uiso 1 calc . . GR .
H66E H 0.1522 0.2633 0.1285 0.089 Uiso 1 calc . . GR .
H66F H 0.0995 0.2280 0.1611 0.089 Uiso 1 calc . . GR .
C67A C 0.2637(4) 0.3557(3) 0.2939(2) 0.0390(14) Uani 1 d . . . U
H67D H 0.2655 0.3375 0.3239 0.059 Uiso 1 calc . . GR .
H67E H 0.2032 0.3721 0.2815 0.059 Uiso 1 calc . . GR .
H67F H 0.3085 0.3880 0.2974 0.059 Uiso 1 calc . . GR .
C68A C 0.4808(4) 0.2892(3) 0.42615(18) 0.0320(11) Uani 1 d . . . U
C69A C 0.4194(4) 0.3226(3) 0.4451(2) 0.0335(12) Uani 1 d . . . U
C70A C 0.4049(4) 0.3072(3) 0.4881(2) 0.0378(12) Uani 1 d . . . U
H70A H 0.3645 0.3306 0.5010 0.045 Uiso 1 calc . . R .
C71A C 0.4494(4) 0.2573(3) 0.5129(2) 0.0403(13) Uani 1 d . . . U
C72A C 0.5097(4) 0.2268(3) 0.4937(2) 0.0364(13) Uani 1 d . . . U
H72A H 0.5407 0.1937 0.5099 0.044 Uiso 1 calc . . R .
C73A C 0.5278(4) 0.2414(3) 0.4521(2) 0.0359(12) Uani 1 d . . . U
C74A C 0.3730(4) 0.3765(3) 0.4202(2) 0.0369(12) Uani 1 d . . . U
H74D H 0.4123 0.3950 0.4022 0.055 Uiso 1 calc . . GR .
H74E H 0.3605 0.4055 0.4426 0.055 Uiso 1 calc . . GR .
H74F H 0.3161 0.3642 0.3997 0.055 Uiso 1 calc . . GR .
C75A C 0.4322(4) 0.2420(4) 0.5588(2) 0.0494(17) Uani 1 d . . . U
H75D H 0.4331 0.2787 0.5769 0.074 Uiso 1 calc . . GR .
H75E H 0.4793 0.2146 0.5748 0.074 Uiso 1 calc . . GR .
H75F H 0.3729 0.2227 0.5548 0.074 Uiso 1 calc . . GR .
C76A C 0.5946(6) 0.2055(4) 0.4324(3) 0.0482(18) Uani 1 d . . . U
H76D H 0.5762 0.2060 0.3988 0.072 Uiso 1 calc . . GR .
H76E H 0.5960 0.1641 0.4434 0.072 Uiso 1 calc . . GR .
H76F H 0.6550 0.2233 0.4421 0.072 Uiso 1 calc . . GR .
K1 K 0.60481(11) 0.12431(8) 0.89107(6) 0.0339(3) Uani 0.796(3) d A 1 . .
K1A K 0.6410(4) 0.0402(3) 0.8538(2) 0.0339(3) Uani 0.204(3) d . 2 . .
O1 O 0.7203(4) 0.1720(3) 0.8395(2) 0.0599(14) Uani 1 d . . . .
O2 O 0.5369(3) 0.1478(3) 0.79829(17) 0.0576(14) Uani 1 d . . . .
O3 O 0.4493(4) 0.0671(2) 0.8422(2) 0.0589(14) Uani 1 d . . . .
O5 O 0.6866(4) 0.0621(4) 0.9728(2) 0.081(2) Uani 1 d . . . .
O6 O 0.7841(3) 0.0826(3) 0.9057(2) 0.0626(15) Uani 1 d . . . .
C77 C 0.6716(7) 0.1976(4) 0.7988(3) 0.075(3) Uani 1 d A . . .
H77A H 0.7146 0.2084 0.7796 0.090 Uiso 1 calc . . R .
H77B H 0.6437 0.2352 0.8065 0.090 Uiso 1 calc . . R .
C78 C 0.6002(6) 0.1601(4) 0.7713(3) 0.064(2) Uani 1 d A . . .
H78A H 0.5704 0.1813 0.7429 0.077 Uiso 1 calc . . R .
H78B H 0.6263 0.1222 0.7628 0.077 Uiso 1 calc . . R .
C79 C 0.4707(7) 0.1108(4) 0.7732(3) 0.072(3) Uani 1 d A . . .
H79A H 0.4982 0.0734 0.7650 0.086 Uiso 1 calc . . R .
H79B H 0.4395 0.1311 0.7446 0.086 Uiso 1 calc . . R .
C80 C 0.4030(5) 0.0966(4) 0.8031(3) 0.0550(19) Uani 1 d A . . .
H80A H 0.3761 0.1341 0.8117 0.066 Uiso 1 calc . . R .
H80B H 0.3537 0.0709 0.7859 0.066 Uiso 1 calc . . R .
C81 C 0.3876(5) 0.0491(4) 0.8699(3) 0.060(2) Uani 1 d A . . .
H81A H 0.3447 0.0193 0.8527 0.072 Uiso 0.50 calc B 1 R .
H81B H 0.3522 0.0844 0.8756 0.072 Uiso 0.50 calc B 1 R .
H81C H 0.3330 0.0296 0.8512 0.072 Uiso 0.50 calc B 2 R .
H81D H 0.3693 0.0835 0.8866 0.072 Uiso 0.50 calc B 2 R .
C82 C 0.4367(11) 0.0210(8) 0.9174(6) 0.056(4) Uiso 0.50 d A 1 . .
H82A H 0.3915 0.0064 0.9341 0.067 Uiso 0.50 calc A 1 R .
H82B H 0.4749 -0.0132 0.9125 0.067 Uiso 0.50 calc A 1 R .
O4 O 0.4916(7) 0.0673(5) 0.9434(4) 0.058(3) Uiso 0.50 d A 1 . .
C83 C 0.5422(12) 0.0479(8) 0.9879(6) 0.068(4) Uiso 0.50 d A 1 . .
H83A H 0.5264 0.0756 1.0107 0.082 Uiso 0.50 calc A 1 R .
H83B H 0.5181 0.0081 0.9936 0.082 Uiso 0.50 calc A 1 R .
C84 C 0.6263(10) 0.0434(7) 0.9974(5) 0.043(3) Uiso 0.50 d A 1 . .
H84A H 0.6385 0.0001 1.0026 0.051 Uiso 0.50 calc A 1 R .
H84B H 0.6461 0.0627 1.0278 0.051 Uiso 0.50 calc A 1 R .
C82A C 0.4423(10) 0.0071(7) 0.9009(6) 0.045(3) Uiso 0.50 d A 2 . .
H82C H 0.4045 -0.0153 0.9183 0.054 Uiso 0.50 calc A 2 R .
H82D H 0.4713 -0.0219 0.8837 0.054 Uiso 0.50 calc A 2 R .
O4A O 0.5095(7) 0.0416(5) 0.9316(4) 0.048(2) Uiso 0.50 d A 2 . .
C83A C 0.5521(11) 0.0049(7) 0.9646(6) 0.053(4) Uiso 0.50 d A 2 . .
H83C H 0.5147 0.0022 0.9877 0.064 Uiso 0.50 calc A 2 R .
H83D H 0.5521 -0.0354 0.9508 0.064 Uiso 0.50 calc A 2 R .
C84A C 0.6296(11) 0.0154(8) 0.9854(6) 0.057(4) Uiso 0.50 d A 2 . .
H84C H 0.6635 -0.0226 0.9857 0.069 Uiso 0.50 calc A 2 R .
H84D H 0.6267 0.0234 1.0175 0.069 Uiso 0.50 calc A 2 R .
C85 C 0.7637(5) 0.0273(4) 0.9685(3) 0.063(2) Uani 1 d A . . .
H85A H 0.7438 -0.0076 0.9483 0.076 Uiso 1 calc . . R .
H85B H 0.7956 0.0123 0.9990 0.076 Uiso 1 calc . . R .
C86 C 0.8263(6) 0.0653(4) 0.9485(3) 0.067(2) Uani 1 d A . . .
H86A H 0.8444 0.1010 0.9680 0.081 Uiso 1 calc . . R .
H86B H 0.8815 0.0424 0.9473 0.081 Uiso 1 calc . . R .
C87 C 0.8457(5) 0.1161(3) 0.8839(3) 0.0504(17) Uani 1 d A . . .
H87A H 0.8994 0.0914 0.8828 0.060 Uiso 1 calc . . R .
H87B H 0.8665 0.1529 0.9017 0.060 Uiso 1 calc . . R .
C88 C 0.7952(6) 0.1321(4) 0.8361(3) 0.059(2) Uani 1 d A . . .
H88A H 0.8363 0.1524 0.8195 0.071 Uiso 1 calc . . R .
H88B H 0.7716 0.0954 0.8190 0.071 Uiso 1 calc . . R .
K2 K 0.10928(19) 0.13378(12) 0.38915(9) 0.0365(4) Uani 0.539(3) d C 1 . .
O7 O 0.2935(6) 0.1049(4) 0.4135(3) 0.051(2) Uiso 0.539(3) d C 1 D .
O8 O 0.2283(7) 0.1655(5) 0.3336(4) 0.058(2) Uiso 0.539(3) d C 1 D .
O9 O 0.0386(7) 0.1702(4) 0.2995(4) 0.049(2) Uiso 0.539(3) d C 1 D .
O10 O -0.0336(6) 0.0694(4) 0.3350(3) 0.0375(18) Uiso 0.539(3) d C 1 D .
O11 O 0.0250(6) 0.0406(4) 0.4279(3) 0.050(2) Uiso 0.539(3) d C 1 D .
O12 O 0.1864(6) 0.0878(4) 0.4781(4) 0.054(2) Uiso 0.539(3) d C 1 D .
C89 C 0.3514(10) 0.1421(7) 0.3948(5) 0.054(3) Uiso 0.539(3) d C 1 D .
H89A H 0.4143 0.1269 0.4028 0.065 Uiso 0.539(3) calc C 1 R .
H89B H 0.3505 0.1836 0.4062 0.065 Uiso 0.539(3) calc C 1 R .
C90 C 0.3144(11) 0.1395(9) 0.3444(5) 0.062(3) Uiso 0.539(3) d C 1 D .
H90A H 0.3551 0.1611 0.3284 0.074 Uiso 0.539(3) calc C 1 R .
H90B H 0.3106 0.0972 0.3341 0.074 Uiso 0.539(3) calc C 1 R .
C91 C 0.1897(10) 0.1658(8) 0.2855(5) 0.067(4) Uiso 0.539(3) d C 1 D .
H91A H 0.1804 0.1242 0.2738 0.081 Uiso 0.539(3) calc C 1 R .
H91B H 0.2305 0.1865 0.2689 0.081 Uiso 0.539(3) calc C 1 R .
C92 C 0.1016(9) 0.1977(7) 0.2781(5) 0.058(3) Uiso 0.539(3) d C 1 D .
H92A H 0.1125 0.2391 0.2899 0.069 Uiso 0.539(3) calc C 1 R .
H92B H 0.0752 0.2002 0.2448 0.069 Uiso 0.539(3) calc C 1 R .
C93 C -0.0247(12) 0.1332(9) 0.2704(6) 0.057(3) Uiso 0.539(3) d C 1 D .
H93A H 0.0071 0.1015 0.2570 0.068 Uiso 0.539(3) calc C 1 R .
H93B H -0.0611 0.1572 0.2450 0.068 Uiso 0.539(3) calc C 1 R .
C94 C -0.0864(9) 0.1049(6) 0.2984(4) 0.046(3) Uiso 0.539(3) d C 1 D .
H94A H -0.1187 0.1367 0.3114 0.055 Uiso 0.539(3) calc C 1 R .
H94B H -0.1320 0.0793 0.2783 0.055 Uiso 0.539(3) calc C 1 R .
C95 C -0.0935(10) 0.0352(7) 0.3542(5) 0.046(2) Uiso 0.539(3) d C 1 D .
H95A H -0.1237 0.0048 0.3318 0.056 Uiso 0.539(3) calc C 1 R .
H95B H -0.1406 0.0614 0.3618 0.056 Uiso 0.539(3) calc C 1 R .
C96 C -0.0397(9) 0.0038(6) 0.3983(5) 0.049(2) Uiso 0.539(3) d C 1 D .
H96A H -0.0833 -0.0113 0.4158 0.059 Uiso 0.539(3) calc C 1 R .
H96B H -0.0079 -0.0312 0.3892 0.059 Uiso 0.539(3) calc C 1 R .
C97 C 0.0757(10) 0.0077(6) 0.4639(4) 0.050(2) Uiso 0.539(3) d C 1 D .
H97A H 0.1172 -0.0197 0.4526 0.060 Uiso 0.539(3) calc C 1 R .
H97B H 0.0357 -0.0164 0.4788 0.060 Uiso 0.539(3) calc C 1 R .
C98 C 0.1291(9) 0.0523(6) 0.4976(4) 0.037(2) Uiso 0.539(3) d C 1 D .
H98A H 0.0864 0.0785 0.5091 0.045 Uiso 0.539(3) calc C 1 R .
H98B H 0.1657 0.0303 0.5241 0.045 Uiso 0.539(3) calc C 1 R .
C99 C 0.2739(9) 0.0603(7) 0.4849(5) 0.050(2) Uiso 0.539(3) d C 1 D .
H99A H 0.2691 0.0199 0.4709 0.060 Uiso 0.539(3) calc C 1 R .
H99B H 0.3018 0.0565 0.5181 0.060 Uiso 0.539(3) calc C 1 R .
C100 C 0.3308(10) 0.1019(7) 0.4614(4) 0.054(2) Uiso 0.539(3) d C 1 D .
H10G H 0.3325 0.1425 0.4749 0.065 Uiso 0.539(3) calc C 1 R .
H10H H 0.3936 0.0867 0.4669 0.065 Uiso 0.539(3) calc C 1 R .
K2A K 0.1398(2) 0.05095(13) 0.36776(10) 0.0365(4) Uani 0.461(3) d C 2 . .
O7A O 0.2513(5) 0.0944(3) 0.4505(3) 0.0297(17) Uiso 0.461(3) d C 2 D .
O8A O 0.1083(7) 0.0193(5) 0.4565(4) 0.050(2) Uiso 0.461(3) d C 2 D .
O9A O -0.0225(7) -0.0001(5) 0.3766(4) 0.049(2) Uiso 0.461(3) d C 2 D .
O10A O -0.0230(6) 0.1014(5) 0.3218(3) 0.045(2) Uiso 0.461(3) d C 2 D .
O11A O 0.1440(8) 0.1372(6) 0.3021(4) 0.066(3) Uiso 0.461(3) d C 2 D .
O12A O 0.3029(8) 0.1095(5) 0.3679(4) 0.061(3) Uiso 0.461(3) d C 2 D .
C89A C 0.2508(10) 0.0605(8) 0.4915(5) 0.050(2) Uiso 0.461(3) d C 2 D .
H89C H 0.2836 0.0828 0.5189 0.060 Uiso 0.461(3) calc C 2 R .
H89D H 0.2814 0.0215 0.4905 0.060 Uiso 0.461(3) calc C 2 R .
C90A C 0.1562(9) 0.0508(7) 0.4944(5) 0.037(2) Uiso 0.461(3) d C 2 D .
H90C H 0.1549 0.0282 0.5227 0.045 Uiso 0.461(3) calc C 2 R .
H90D H 0.1267 0.0900 0.4961 0.045 Uiso 0.461(3) calc C 2 R .
C91A C 0.0185(8) 0.0115(5) 0.4572(4) 0.033(3) Uiso 0.461(3) d C 2 D .
H91C H -0.0120 0.0510 0.4549 0.039 Uiso 0.461(3) calc C 2 R .
H91D H 0.0139 -0.0071 0.4866 0.039 Uiso 0.461(3) calc C 2 R .
C92A C -0.0290(9) -0.0286(6) 0.4171(4) 0.040(3) Uiso 0.461(3) d C 2 D .
H92C H 0.0006 -0.0684 0.4192 0.048 Uiso 0.461(3) calc C 2 R .
H92D H -0.0933 -0.0344 0.4180 0.048 Uiso 0.461(3) calc C 2 R .
C93A C -0.1005(12) 0.0392(9) 0.3643(6) 0.046(2) Uiso 0.461(3) d C 2 D .
H93C H -0.0962 0.0726 0.3865 0.056 Uiso 0.461(3) calc C 2 R .
H93D H -0.1573 0.0169 0.3633 0.056 Uiso 0.461(3) calc C 2 R .
C94A C -0.0966(9) 0.0629(7) 0.3158(5) 0.046(3) Uiso 0.461(3) d C 2 D .
H94C H -0.0890 0.0292 0.2954 0.055 Uiso 0.461(3) calc C 2 R .
H94D H -0.1531 0.0844 0.3018 0.055 Uiso 0.461(3) calc C 2 R .
C95A C -0.0120(15) 0.1301(10) 0.2800(6) 0.057(3) Uiso 0.461(3) d C 2 D .
H95C H -0.0681 0.1521 0.2659 0.068 Uiso 0.461(3) calc C 2 R .
H95D H -0.0018 0.0992 0.2579 0.068 Uiso 0.461(3) calc C 2 R .
C96A C 0.0682(10) 0.1741(7) 0.2894(6) 0.049(2) Uiso 0.461(3) d C 2 D .
H96C H 0.0705 0.1974 0.2615 0.059 Uiso 0.461(3) calc C 2 R .
H96D H 0.0639 0.2021 0.3144 0.059 Uiso 0.461(3) calc C 2 R .
C97A C 0.2250(10) 0.1730(8) 0.3124(7) 0.058(2) Uiso 0.461(3) d C 2 D .
H97C H 0.2194 0.2029 0.3360 0.070 Uiso 0.461(3) calc C 2 R .
H97D H 0.2300 0.1952 0.2844 0.070 Uiso 0.461(3) calc C 2 R .
C98A C 0.3089(13) 0.1382(10) 0.3289(7) 0.062(3) Uiso 0.461(3) d C 2 D .
H98C H 0.3167 0.1088 0.3053 0.074 Uiso 0.461(3) calc C 2 R .
H98D H 0.3618 0.1654 0.3350 0.074 Uiso 0.461(3) calc C 2 R .
C99A C 0.3312(12) 0.1483(7) 0.4062(5) 0.054(3) Uiso 0.461(3) d C 2 D .
H99C H 0.2848 0.1792 0.4071 0.065 Uiso 0.461(3) calc C 2 R .
H99D H 0.3890 0.1683 0.4052 0.065 Uiso 0.461(3) calc C 2 R .
C00A C 0.3426(9) 0.1071(8) 0.4469(6) 0.054(2) Uiso 0.461(3) d C 2 D .
H00A H 0.3745 0.0699 0.4417 0.065 Uiso 0.461(3) calc C 2 R .
H00B H 0.3771 0.1268 0.4751 0.065 Uiso 0.461(3) calc C 2 R .
Cl1 Cl 0.03367(19) 0.60017(12) 0.85232(9) 0.0852(7) Uani 1 d . . . .
Cl2 Cl 0.2194(2) 0.58430(12) 0.90608(12) 0.0993(9) Uani 1 d . . . .
C1S C 0.1429(7) 0.5686(5) 0.8501(4) 0.087(3) Uani 1 d . . . .
H1SA H 0.1662 0.5873 0.8251 0.104 Uiso 1 calc . . R .
H1SB H 0.1377 0.5249 0.8447 0.104 Uiso 1 calc . . R .
Cl3 Cl 0.46230(17) 0.58622(11) 0.65589(10) 0.0880(7) Uani 1 d . . . .
Cl4 Cl 0.28959(15) 0.57120(12) 0.59061(10) 0.0809(6) Uani 1 d . . . .
C2S C 0.3431(7) 0.6023(4) 0.6443(3) 0.077(2) Uani 1 d . . . .
H2SA H 0.3165 0.5850 0.6688 0.093 Uiso 1 calc . . R .
H2SB H 0.3334 0.6462 0.6438 0.093 Uiso 1 calc . . R .
O1S O 0.6690(5) 0.5170(6) 0.8391(4) 0.127(4) Uani 1 d . . D U
C3S C 0.6174(10) 0.5291(8) 0.7969(5) 0.129(5) Uani 1 d . . D U
H3SA H 0.6160 0.5733 0.7942 0.155 Uiso 1 calc . . R .
H3SB H 0.6525 0.5145 0.7748 0.155 Uiso 1 calc . . R .
C4S C 0.5339(10) 0.5112(11) 0.7805(6) 0.222(13) Uani 1 d . . D U
H4SA H 0.5324 0.4674 0.7785 0.333 Uiso 1 calc . . R .
H4SB H 0.5113 0.5284 0.7500 0.333 Uiso 1 calc . . R .
H4SC H 0.4956 0.5245 0.8010 0.333 Uiso 1 calc . . R .
C5S C 0.7567(8) 0.5360(6) 0.8499(5) 0.106(4) Uani 1 d . . D U
H5SA H 0.7614 0.5791 0.8578 0.127 Uiso 1 calc . . R .
H5SB H 0.7881 0.5280 0.8248 0.127 Uiso 1 calc . . R .
C6S C 0.7955(8) 0.4934(8) 0.8950(5) 0.132(5) Uani 1 d . . D U
H6SA H 0.7870 0.4512 0.8862 0.198 Uiso 1 calc . . R .
H6SB H 0.7625 0.5023 0.9189 0.198 Uiso 1 calc . . R .
H6SC H 0.8600 0.5015 0.9068 0.198 Uiso 1 calc . . R .
O2S O 0.7638(9) 0.0549(5) 0.6703(6) 0.196(6) Uani 1 d . . D U
C7S C 0.8306(8) 0.0129(8) 0.6666(7) 0.137(7) Uani 1 d . . D U
H7SB H 0.8019 -0.0271 0.6643 0.165 Uiso 1 calc . . R .
H7SA H 0.8473 0.0204 0.6369 0.165 Uiso 1 calc . . R .
C8S C 0.9070(9) 0.0092(6) 0.6984(5) 0.109(4) Uani 1 d . . D U
H8SA H 0.8932 0.0002 0.7281 0.163 Uiso 1 calc . . R .
H8SB H 0.9393 0.0475 0.7003 0.163 Uiso 1 calc . . R .
H8SC H 0.9449 -0.0226 0.6902 0.163 Uiso 1 calc . . R .
C9S C 0.7046(10) 0.0718(13) 0.6282(8) 0.38(2) Uani 1 d . . D U
H9SA H 0.6733 0.0372 0.6109 0.458 Uiso 1 calc . . R .
H9SB H 0.7347 0.0963 0.6084 0.458 Uiso 1 calc . . R .
C10S C 0.6386(11) 0.1113(7) 0.6538(8) 0.216(11) Uani 1 d . . D U
H10I H 0.6667 0.1503 0.6629 0.324 Uiso 1 calc . . R .
H10J H 0.6299 0.0899 0.6810 0.324 Uiso 1 calc . . R .
H10K H 0.5799 0.1174 0.6325 0.324 Uiso 1 calc . . R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu2 Cu1 Cu4 94.17(3) . .
S1 Cu1 Cu2 55.88(4) . .
S1 Cu1 Cu4 50.30(4) . .
N1 Cu1 Cu2 86.96(15) . .
N1 Cu1 Cu4 140.44(18) . .
N1 Cu1 S1 142.54(16) . .
N1 Cu1 N8 110.8(2) . .
N8 Cu1 Cu2 157.45(17) . .
N8 Cu1 Cu4 81.07(15) . .
N8 Cu1 S1 106.40(17) . .
Cu1 Cu2 Cu3 85.57(3) . .
S1 Cu2 Cu1 55.58(4) . .
S1 Cu2 Cu3 50.48(4) . .
N2 Cu2 Cu1 87.76(17) . .
N2 Cu2 Cu3 139.1(2) . .
N2 Cu2 S1 143.20(18) . .
N2 Cu2 N3 108.1(2) . .
N3 Cu2 Cu1 163.38(17) . .
N3 Cu2 Cu3 85.34(15) . .
N3 Cu2 S1 108.17(16) . .
Cu4 Cu3 Cu2 94.04(3) . .
S1 Cu3 Cu2 50.96(4) . .
S1 Cu3 Cu4 55.22(4) . .
N4 Cu3 Cu2 81.41(14) . .
N4 Cu3 Cu4 156.68(15) . .
N4 Cu3 S1 106.51(15) . .
N5 Cu3 Cu2 140.80(15) . .
N5 Cu3 Cu4 86.02(15) . .
N5 Cu3 S1 141.04(15) . .
N5 Cu3 N4 111.93(19) . .
Cu3 Cu4 Cu1 84.55(3) . .
S1 Cu4 Cu1 50.35(4) . .
S1 Cu4 Cu3 55.01(4) . .
N6 Cu4 Cu1 137.7(2) . .
N6 Cu4 Cu3 87.13(16) . .
N6 Cu4 S1 142.05(17) . .
N6 Cu4 N7 110.8(2) . .
N7 Cu4 Cu1 84.43(18) . .
N7 Cu4 Cu3 161.71(19) . .
N7 Cu4 S1 106.89(19) . .
Cu1 S1 Cu2 68.53(5) . .
Cu3 S1 Cu1 109.40(7) . .
Cu3 S1 Cu2 78.56(5) . .
Cu3 S1 Cu4 69.77(5) . .
Cu4 S1 Cu1 79.35(5) . .
Cu4 S1 Cu2 123.44(7) . .
C1 N1 Cu1 120.0(4) . .
C1 N1 C2 116.3(5) . .
C2 N1 Cu1 123.7(4) . .
C1 N2 Cu2 118.1(4) . .
C1 N2 C11 116.6(6) . .
C11 N2 Cu2 125.1(5) . .
C20 N3 Cu2 120.8(4) . .
C20 N3 C21 121.7(6) . .
C21 N3 Cu2 117.4(4) . .
C20 N4 Cu3 126.9(4) . .
C20 N4 C30 116.2(5) . .
C30 N4 Cu3 116.0(4) . .
C39 N5 Cu3 120.3(4) . .
C39 N5 C40 116.2(5) . .
C40 N5 Cu3 123.5(4) . .
C39 N6 Cu4 123.0(4) . .
C39 N6 C49 113.5(6) . .
C49 N6 Cu4 123.5(4) . .
C58 N7 Cu4 123.8(5) . .
C58 N7 C59 114.7(6) . .
C59 N7 Cu4 121.5(5) . .
C58 N8 Cu1 127.1(4) . .
C58 N8 C68 114.4(5) . .
C68 N8 Cu1 117.4(4) . .
N1 C1 H1 117.0 . .
N2 C1 N1 125.9(6) . .
N2 C1 H1 117.0 . .
N1 C2 C3 122.1(6) . .
C7 C2 N1 118.3(6) . .
C7 C2 C3 119.7(6) . .
C2 C3 C8 118.6(6) . .
C4 C3 C2 121.1(7) . .
C4 C3 C8 120.3(7) . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(7) . .
C5 C4 H4 119.8 . .
C4 C5 C9 121.2(8) . .
C6 C5 C4 118.9(7) . .
C6 C5 C9 119.9(8) . .
C5 C6 H6 119.7 . .
C5 C6 C7 120.7(8) . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.2(7) . .
C2 C7 C10 120.9(6) . .
C6 C7 C10 119.8(7) . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 N2 117.7(7) . .
C12 C11 C16 121.7(6) . .
C16 C11 N2 120.5(7) . .
C11 C12 C13 118.6(7) . .
C11 C12 C17 122.0(7) . .
C13 C12 C17 119.3(8) . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.7(8) . .
C14 C13 H13 119.7 . .
C13 C14 C15 119.5(7) . .
C13 C14 C18 120.6(9) . .
C15 C14 C18 119.7(9) . .
C14 C15 H15 118.9 . .
C16 C15 C14 122.2(7) . .
C16 C15 H15 118.9 . .
C11 C16 C19 120.9(6) . .
C15 C16 C11 117.2(7) . .
C15 C16 C19 121.8(7) . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N3 C20 H20 117.4 . .
N4 C20 N3 125.2(6) . .
N4 C20 H20 117.4 . .
N3 C21 C22 120.3(7) . .
N3 C21 C26 118.8(7) . .
C26 C21 C22 120.9(7) . .
C21 C22 C27 123.8(7) . .
C23 C22 C21 115.9(8) . .
C23 C22 C27 120.3(8) . .
C22 C23 H23 118.3 . .
C24 C23 C22 123.5(8) . .
C24 C23 H23 118.3 . .
C23 C24 C28 117.7(10) . .
C25 C24 C23 119.5(8) . .
C25 C24 C28 122.8(10) . .
C24 C25 H25 119.3 . .
C24 C25 C26 121.4(9) . .
C26 C25 H25 119.3 . .
C21 C26 C29 122.1(7) . .
C25 C26 C21 118.7(8) . .
C25 C26 C29 119.2(8) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 N4 119.8(5) . .
C31 C30 C35 121.2(5) . .
C35 C30 N4 119.0(5) . .
C30 C31 C32 116.0(6) . .
C30 C31 C36 122.8(5) . .
C32 C31 C36 121.1(6) . .
C31 C32 H32 118.3 . .
C33 C32 C31 123.3(6) . .
C33 C32 H32 118.3 . .
C32 C33 C34 118.4(5) . .
C32 C33 C37 121.0(6) . .
C34 C33 C37 120.6(6) . .
C33 C34 H34 119.1 . .
C33 C34 C35 121.9(6) . .
C35 C34 H34 119.1 . .
C30 C35 C38 120.5(5) . .
C34 C35 C30 119.2(6) . .
C34 C35 C38 120.3(6) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N5 C39 H39 118.7 . .
N6 C39 N5 122.6(6) . .
N6 C39 H39 118.7 . .
C41 C40 N5 118.4(5) . .
C41 C40 C45 120.6(5) . .
C45 C40 N5 120.9(5) . .
C40 C41 C42 119.7(7) . .
C40 C41 C46 120.1(6) . .
C42 C41 C46 120.3(7) . .
C41 C42 H42 119.3 . .
C41 C42 C43 121.4(7) . .
C43 C42 H42 119.3 . .
C42 C43 C47 122.1(7) . .
C44 C43 C42 118.0(6) . .
C44 C43 C47 119.9(7) . .
C43 C44 H44 118.1 . .
C43 C44 C45 123.7(6) . .
C45 C44 H44 118.1 . .
C40 C45 C48 121.0(5) . .
C44 C45 C40 116.6(6) . .
C44 C45 C48 122.4(6) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 N6 121.7(6) . .
C54 C49 N6 119.3(6) . .
C54 C49 C50 118.9(6) . .
C49 C50 C55 122.1(6) . .
C51 C50 C49 119.4(6) . .
C51 C50 C55 118.5(6) . .
C50 C51 H51 119.3 . .
C50 C51 C52 121.4(6) . .
C52 C51 H51 119.3 . .
C51 C52 C56 119.6(6) . .
C53 C52 C51 117.8(6) . .
C53 C52 C56 122.5(7) . .
C52 C53 H53 118.7 . .
C52 C53 C54 122.5(6) . .
C54 C53 H53 118.7 . .
C49 C54 C57 118.1(6) . .
C53 C54 C49 119.9(6) . .
C53 C54 C57 122.0(6) . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N7 C58 H58 118.4 . .
N8 C58 N7 123.3(6) . .
N8 C58 H58 118.4 . .
N7 C59 C60 117.1(7) . .
N7 C59 C64 124.6(7) . .
C64 C59 C60 118.2(7) . .
C61 C60 C59 117.6(8) . .
C61 C60 C65 122.4(8) . .
C65 C60 C59 120.0(7) . .
C60 C61 H61 117.9 . .
C62 C61 C60 124.2(9) . .
C62 C61 H61 117.9 . .
C61 C62 C66 124.3(10) . .
C63 C62 C61 116.3(7) . .
C63 C62 C66 119.3(10) . .
C62 C63 H63 118.6 . .
C62 C63 C64 122.7(8) . .
C64 C63 H63 118.6 . .
C59 C64 C67 121.2(7) . .
C63 C64 C59 120.7(8) . .
C63 C64 C67 117.6(8) . .
C60 C65 H65A 109.5 . .
C60 C65 H65B 109.5 . .
C60 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C62 C66 H66A 109.5 . .
C62 C66 H66B 109.5 . .
C62 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C64 C67 H67A 109.5 . .
C64 C67 H67B 109.5 . .
C64 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 N8 123.3(5) . .
C69 C68 C73 119.0(5) . .
C73 C68 N8 117.6(5) . .
C68 C69 C74 118.3(5) . .
C70 C69 C68 120.8(6) . .
C70 C69 C74 120.8(6) . .
C69 C70 H70 119.0 . .
C69 C70 C71 122.0(6) . .
C71 C70 H70 119.0 . .
C70 C71 C72 118.9(5) . .
C70 C71 C75 122.3(6) . .
C72 C71 C75 118.8(6) . .
C71 C72 H72 119.8 . .
C73 C72 C71 120.3(6) . .
C73 C72 H72 119.8 . .
C68 C73 C76 120.8(5) . .
C72 C73 C68 118.9(6) . .
C72 C73 C76 120.3(6) . .
C69 C74 H74A 109.5 . .
C69 C74 H74B 109.5 . .
C69 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C71 C75 H75A 109.5 . .
C71 C75 H75B 109.5 . .
C71 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
Cu2A Cu1A Cu4A 92.55(3) . .
S1A Cu1A Cu2A 55.69(4) . .
S1A Cu1A Cu4A 50.01(4) . .
N1A Cu1A Cu2A 87.07(15) . .
N1A Cu1A Cu4A 142.20(17) . .
N1A Cu1A S1A 142.72(15) . .
N1A Cu1A N8A 110.29(19) . .
N8A Cu1A Cu2A 158.35(16) . .
N8A Cu1A Cu4A 81.60(15) . .
N8A Cu1A S1A 106.39(15) . .
Cu1A Cu2A Cu3A 86.77(3) . .
S1A Cu2A Cu1A 55.71(4) . .
S1A Cu2A Cu3A 50.05(4) . .
N2A Cu2A Cu1A 88.33(15) . .
N2A Cu2A Cu3A 141.70(17) . .
N2A Cu2A S1A 143.81(16) . .
N2A Cu2A N3A 108.7(2) . .
N3A Cu2A Cu1A 162.05(17) . .
N3A Cu2A Cu3A 83.12(16) . .
N3A Cu2A S1A 106.76(17) . .
Cu4A Cu3A Cu2A 92.87(3) . .
S1A Cu3A Cu2A 50.12(4) . .
S1A Cu3A Cu4A 55.84(4) . .
N4A Cu3A Cu2A 82.73(14) . .
N4A Cu3A Cu4A 158.24(17) . .
N4A Cu3A S1A 106.98(16) . .
N5A Cu3A Cu2A 140.24(17) . .
N5A Cu3A Cu4A 86.39(14) . .
N5A Cu3A S1A 142.06(15) . .
N5A Cu3A N4A 110.56(19) . .
Cu3A Cu4A Cu1A 87.01(3) . .
S1A Cu4A Cu1A 50.12(4) . .
S1A Cu4A Cu3A 55.89(4) . .
N6A Cu4A Cu1A 138.89(19) . .
N6A Cu4A Cu3A 87.83(16) . .
N6A Cu4A S1A 143.69(16) . .
N6A Cu4A N7A 110.0(2) . .
N7A Cu4A Cu1A 83.84(16) . .
N7A Cu4A Cu3A 160.91(18) . .
N7A Cu4A S1A 105.91(17) . .
Cu2A S1A Cu1A 68.60(5) . .
Cu3A S1A Cu1A 112.17(7) . .
Cu3A S1A Cu2A 79.83(5) . .
Cu4A S1A Cu1A 79.87(5) . .
Cu4A S1A Cu2A 121.67(7) . .
Cu4A S1A Cu3A 68.27(5) . .
C1A N1A Cu1A 121.2(4) . .
C1A N1A C2A 114.6(5) . .
C2A N1A Cu1A 123.2(4) . .
C1A N2A Cu2A 117.0(4) . .
C1A N2A C11A 118.7(6) . .
C11A N2A Cu2A 123.7(4) . .
C20A N3A Cu2A 123.7(4) . .
C20A N3A C21A 118.2(5) . .
C21A N3A Cu2A 117.9(4) . .
C20A N4A Cu3A 124.4(4) . .
C20A N4A C30A 115.5(5) . .
C30A N4A Cu3A 119.0(3) . .
C39A N5A Cu3A 121.9(4) . .
C39A N5A C40A 114.8(5) . .
C40A N5A Cu3A 122.7(4) . .
C39A N6A Cu4A 121.1(4) . .
C39A N6A C49A 114.2(6) . .
C49A N6A Cu4A 124.6(5) . .
C58A N7A Cu4A 125.5(4) . .
C58A N7A C59A 114.9(6) . .
C59A N7A Cu4A 119.5(4) . .
C58A N8A Cu1A 124.6(4) . .
C58A N8A C68A 115.5(5) . .
C68A N8A Cu1A 118.8(4) . .
N1A C1A N2A 125.5(6) . .
N1A C1A H1A 117.3 . .
N2A C1A H1A 117.3 . .
C3A C2A N1A 119.9(6) . .
C7A C2A N1A 119.0(6) . .
C7A C2A C3A 121.1(6) . .
C2A C3A C8A 120.9(5) . .
C4A C3A C2A 119.0(7) . .
C4A C3A C8A 120.2(7) . .
C3A C4A H4A 119.0 . .
C5A C4A C3A 122.0(7) . .
C5A C4A H4A 119.0 . .
C4A C5A C6A 118.1(6) . .
C4A C5A C9A 121.9(9) . .
C6A C5A C9A 119.9(9) . .
C5A C6A H6A 119.4 . .
C7A C6A C5A 121.1(8) . .
C7A C6A H6A 119.4 . .
C2A C7A C6A 118.6(8) . .
C2A C7A C10A 119.7(6) . .
C6A C7A C10A 121.6(8) . .
C3A C8A H8AA 109.5 . .
C3A C8A H8AB 109.5 . .
C3A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C5A C9A H9AA 109.5 . .
C5A C9A H9AB 109.5 . .
C5A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10E 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C12A C11A N2A 118.3(6) . .
C16A C11A N2A 119.2(6) . .
C16A C11A C12A 122.6(6) . .
C11A C12A C17A 122.2(6) . .
C13A C12A C11A 118.2(7) . .
C13A C12A C17A 119.6(7) . .
C12A C13A H13A 119.5 . .
C14A C13A C12A 121.0(7) . .
C14A C13A H13A 119.5 . .
C13A C14A C15A 119.5(6) . .
C13A C14A C18A 120.3(7) . .
C15A C14A C18A 119.9(7) . .
C14A C15A H15A 118.7 . .
C14A C15A C16A 122.5(6) . .
C16A C15A H15A 118.7 . .
C11A C16A C15A 116.1(6) . .
C11A C16A C19A 120.8(7) . .
C15A C16A C19A 123.0(7) . .
C12A C17A H17D 109.5 . .
C12A C17A H17E 109.5 . .
C12A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C14A C18A H18D 109.5 . .
C14A C18A H18E 109.5 . .
C14A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C16A C19A H19D 109.5 . .
C16A C19A H19E 109.5 . .
C16A C19A H19F 109.5 . .
H19D C19A H19E 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
N3A C20A N4A 125.7(5) . .
N3A C20A H20A 117.2 . .
N4A C20A H20A 117.2 . .
C22A C21A N3A 121.6(6) . .
C26A C21A N3A 118.1(6) . .
C26A C21A C22A 120.2(6) . .
C21A C22A C27A 122.0(6) . .
C23A C22A C21A 118.7(6) . .
C23A C22A C27A 119.3(6) . .
C22A C23A H23A 119.3 . .
C22A C23A C24A 121.4(6) . .
C24A C23A H23A 119.3 . .
C23A C24A C28A 120.1(7) . .
C25A C24A C23A 120.1(7) . .
C25A C24A C28A 119.4(8) . .
C24A C25A H25A 120.3 . .
C26A C25A C24A 119.4(7) . .
C26A C25A H25A 120.3 . .
C21A C26A C29A 121.5(6) . .
C25A C26A C21A 120.3(6) . .
C25A C26A C29A 118.2(7) . .
C22A C27A H27D 109.5 . .
C22A C27A H27E 109.5 . .
C22A C27A H27F 109.5 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C24A C28A H28D 109.5 . .
C24A C28A H28E 109.5 . .
C24A C28A H28F 109.5 . .
H28D C28A H28E 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C26A C29A H29D 109.5 . .
C26A C29A H29E 109.5 . .
C26A C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
N4A C30A C31A 120.5(5) . .
C35A C30A N4A 120.6(5) . .
C35A C30A C31A 118.9(5) . .
C30A C31A C36A 121.5(5) . .
C32A C31A C30A 119.3(6) . .
C32A C31A C36A 119.0(6) . .
C31A C32A H32A 118.6 . .
C33A C32A C31A 122.7(6) . .
C33A C32A H32A 118.6 . .
C32A C33A C34A 116.8(6) . .
C32A C33A C37A 122.5(6) . .
C34A C33A C37A 120.7(6) . .
C33A C34A H34A 118.1 . .
C33A C34A C35A 123.9(6) . .
C35A C34A H34A 118.1 . .
C30A C35A C38A 118.9(6) . .
C34A C35A C30A 118.3(6) . .
C34A C35A C38A 122.8(7) . .
C31A C36A H36D 109.5 . .
C31A C36A H36E 109.5 . .
C31A C36A H36F 109.5 . .
H36D C36A H36E 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C33A C37A H37D 109.5 . .
C33A C37A H37E 109.5 . .
C33A C37A H37F 109.5 . .
H37D C37A H37E 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C35A C38A H38D 109.5 . .
C35A C38A H38E 109.5 . .
C35A C38A H38F 109.5 . .
H38D C38A H38E 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
N5A C39A H39A 118.9 . .
N6A C39A N5A 122.2(6) . .
N6A C39A H39A 118.9 . .
C41A C40A N5A 118.5(6) . .
C41A C40A C45A 121.4(6) . .
C45A C40A N5A 120.0(6) . .
C40A C41A C42A 120.2(7) . .
C40A C41A C46A 120.4(6) . .
C42A C41A C46A 119.2(7) . .
C41A C42A H42A 119.6 . .
C43A C42A C41A 120.8(8) . .
C43A C42A H42A 119.6 . .
C42A C43A C44A 119.3(6) . .
C42A C43A C47A 119.6(8) . .
C44A C43A C47A 120.9(7) . .
C43A C44A H44A 118.8 . .
C43A C44A C45A 122.4(7) . .
C45A C44A H44A 118.8 . .
C40A C45A C44A 115.9(7) . .
C40A C45A C48A 122.7(6) . .
C44A C45A C48A 121.4(6) . .
C41A C46A H46D 109.5 . .
C41A C46A H46E 109.5 . .
C41A C46A H46F 109.5 . .
H46D C46A H46E 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C43A C47A H47D 109.5 . .
C43A C47A H47E 109.5 . .
C43A C47A H47F 109.5 . .
H47D C47A H47E 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C45A C48A H48D 109.5 . .
C45A C48A H48E 109.5 . .
C45A C48A H48F 109.5 . .
H48D C48A H48E 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
C50A C49A N6A 121.0(6) . .
C54A C49A N6A 119.6(6) . .
C54A C49A C50A 119.4(6) . .
C49A C50A C55A 120.2(6) . .
C51A C50A C49A 120.4(7) . .
C51A C50A C55A 119.4(7) . .
C50A C51A H51A 119.4 . .
C50A C51A C52A 121.3(8) . .
C52A C51A H51A 119.4 . .
C51A C52A C56A 122.4(8) . .
C53A C52A C51A 118.0(7) . .
C53A C52A C56A 119.6(7) . .
C52A C53A H53A 118.3 . .
C52A C53A C54A 123.4(7) . .
C52A C53A K1A 78.6(5) . 2_656
C54A C53A H53A 118.3 . .
C54A C53A K1A 93.4(4) . 2_656
K1A C53A H53A 98.4 2_656 .
C49A C54A C53A 117.6(7) . .
C49A C54A C57A 119.7(6) . .
C53A C54A C57A 122.8(7) . .
C50A C55A H55D 109.5 . .
C50A C55A H55E 109.5 . .
C50A C55A H55F 109.5 . .
H55D C55A H55E 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
C52A C56A H56D 109.5 . .
C52A C56A H56E 109.5 . .
C52A C56A H56F 109.5 . .
H56D C56A H56E 109.5 . .
H56D C56A H56F 109.5 . .
H56E C56A H56F 109.5 . .
C54A C57A H57D 109.5 . .
C54A C57A H57E 109.5 . .
C54A C57A H57F 109.5 . .
H57D C57A H57E 109.5 . .
H57D C57A H57F 109.5 . .
H57E C57A H57F 109.5 . .
N7A C58A N8A 124.1(6) . .
N7A C58A H58A 117.9 . .
N8A C58A H58A 117.9 . .
C60A C59A N7A 118.1(5) . .
C64A C59A N7A 124.1(6) . .
C64A C59A C60A 117.6(6) . .
C59A C60A C65A 119.3(6) . .
C61A C60A C59A 119.7(6) . .
C61A C60A C65A 120.9(6) . .
C60A C61A H61A 118.5 . .
C60A C61A C62A 123.1(7) . .
C62A C61A H61A 118.5 . .
C61A C62A C66A 121.0(7) . .
C63A C62A C61A 117.2(6) . .
C63A C62A C66A 121.8(7) . .
C62A C63A H63A 119.1 . .
C62A C63A C64A 121.8(6) . .
C64A C63A H63A 119.1 . .
C59A C64A C67A 121.5(6) . .
C63A C64A C59A 120.6(6) . .
C63A C64A C67A 118.0(6) . .
C60A C65A H65D 109.5 . .
C60A C65A H65E 109.5 . .
C60A C65A H65F 109.5 . .
H65D C65A H65E 109.5 . .
H65D C65A H65F 109.5 . .
H65E C65A H65F 109.5 . .
C62A C66A H66D 109.5 . .
C62A C66A H66E 109.5 . .
C62A C66A H66F 109.5 . .
H66D C66A H66E 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
C64A C67A H67D 109.5 . .
C64A C67A H67E 109.5 . .
C64A C67A H67F 109.5 . .
H67D C67A H67E 109.5 . .
H67D C67A H67F 109.5 . .
H67E C67A H67F 109.5 . .
C69A C68A N8A 122.0(5) . .
C69A C68A C73A 118.4(5) . .
C73A C68A N8A 119.4(5) . .
C68A C69A C74A 120.3(5) . .
C70A C69A C68A 119.8(6) . .
C70A C69A C74A 119.8(6) . .
C69A C70A H70A 119.4 . .
C69A C70A C71A 121.2(6) . .
C71A C70A H70A 119.4 . .
C70A C71A C75A 119.9(6) . .
C72A C71A C70A 117.0(5) . .
C72A C71A C75A 123.1(6) . .
C71A C72A H72A 118.2 . .
C71A C72A C73A 123.6(6) . .
C73A C72A H72A 118.2 . .
C68A C73A C76A 118.9(6) . .
C72A C73A C68A 119.8(6) . .
C72A C73A C76A 121.2(6) . .
C69A C74A H74D 109.5 . .
C69A C74A H74E 109.5 . .
C69A C74A H74F 109.5 . .
H74D C74A H74E 109.5 . .
H74D C74A H74F 109.5 . .
H74E C74A H74F 109.5 . .
C71A C75A H75D 109.5 . .
C71A C75A H75E 109.5 . .
C71A C75A H75F 109.5 . .
H75D C75A H75E 109.5 . .
H75D C75A H75F 109.5 . .
H75E C75A H75F 109.5 . .
C73A C76A H76D 109.5 . .
C73A C76A H76E 109.5 . .
C73A C76A H76F 109.5 . .
H76D C76A H76E 109.5 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
O1 K1 O5 117.05(17) . .
O1 K1 O6 60.51(18) . .
O1 K1 O4 176.0(3) . .
O2 K1 O1 60.97(17) . .
O2 K1 O3 58.96(18) . .
O2 K1 O5 160.3(2) . .
O2 K1 O6 110.20(18) . .
O2 K1 O4 119.7(3) . .
O3 K1 O1 116.53(19) . .
O3 K1 O5 112.4(2) . .
O3 K1 O6 127.15(18) . .
O3 K1 O4 62.8(3) . .
O5 K1 O4 60.9(2) . .
O6 K1 O5 59.00(18) . .
O6 K1 O4 116.4(3) . .
O3 K1A C53A 118.8(3) . 2_646
O6 K1A C53A 107.4(3) . 2_646
O6 K1A O3 133.4(3) . .
C77 O1 K1 111.3(5) . .
C77 O1 C88 117.1(7) . .
C88 O1 K1 113.5(4) . .
C78 O2 K1 117.3(4) . .
C79 O2 K1 119.2(5) . .
C79 O2 C78 108.1(7) . .
K1 O3 K1A 47.76(16) . .
C80 O3 K1 115.6(5) . .
C80 O3 K1A 120.0(5) . .
C80 O3 C81 110.3(6) . .
C81 O3 K1 114.1(4) . .
C81 O3 K1A 129.3(4) . .
C84 O5 K1 113.4(7) . .
C84 O5 C84A 29.8(8) . .
C84 O5 C85 122.9(9) . .
C84A O5 K1 113.7(7) . .
C85 O5 K1 113.2(5) . .
C85 O5 C84A 100.3(9) . .
K1A O6 K1 50.75(17) . .
C86 O6 K1 118.5(5) . .
C86 O6 K1A 128.9(5) . .
C86 O6 C87 110.7(6) . .
C87 O6 K1 117.0(4) . .
C87 O6 K1A 117.5(5) . .
O1 C77 H77A 108.4 . .
O1 C77 H77B 108.4 . .
O1 C77 C78 115.7(7) . .
H77A C77 H77B 107.4 . .
C78 C77 H77A 108.4 . .
C78 C77 H77B 108.4 . .
O2 C78 C77 107.6(7) . .
O2 C78 H78A 110.2 . .
O2 C78 H78B 110.2 . .
C77 C78 H78A 110.2 . .
C77 C78 H78B 110.2 . .
H78A C78 H78B 108.5 . .
O2 C79 H79A 110.1 . .
O2 C79 H79B 110.1 . .
O2 C79 C80 107.9(6) . .
H79A C79 H79B 108.4 . .
C80 C79 H79A 110.1 . .
C80 C79 H79B 110.1 . .
O3 C80 C79 108.1(6) . .
O3 C80 H80A 110.1 . .
O3 C80 H80B 110.1 . .
C79 C80 H80A 110.1 . .
C79 C80 H80B 110.1 . .
H80A C80 H80B 108.4 . .
O3 C81 H81A 108.9 . .
O3 C81 H81B 108.9 . .
O3 C81 H81C 111.5 . .
O3 C81 H81D 111.5 . .
O3 C81 C82 113.2(8) . .
O3 C81 C82A 101.5(8) . .
H81A C81 H81B 107.7 . .
H81A C81 H81C 16.7 . .
H81A C81 H81D 123.8 . .
H81B C81 H81C 91.7 . .
H81B C81 H81D 21.5 . .
H81C C81 H81D 109.3 . .
C82 C81 H81A 108.9 . .
C82 C81 H81B 108.9 . .
C82 C81 H81C 120.0 . .
C82 C81 H81D 89.0 . .
C82A C81 H81A 96.6 . .
C82A C81 H81B 131.4 . .
C82A C81 H81C 111.5 . .
C82A C81 H81D 111.5 . .
C82A C81 C82 22.5(8) . .
C81 C82 H82A 110.2 . .
C81 C82 H82B 110.2 . .
H82A C82 H82B 108.5 . .
O4 C82 C81 107.4(11) . .
O4 C82 H82A 110.2 . .
O4 C82 H82B 110.2 . .
C82 O4 K1 111.7(9) . .
C82 O4 C83 113.8(12) . .
C83 O4 K1 112.1(9) . .
O4 C83 H83A 106.7 . .
O4 C83 H83B 106.7 . .
H83A C83 H83B 106.6 . .
C84 C83 O4 122.6(15) . .
C84 C83 H83A 106.7 . .
C84 C83 H83B 106.7 . .
O5 C84 H84A 105.0 . .
O5 C84 H84B 105.0 . .
C83 C84 O5 129.0(15) . .
C83 C84 H84A 105.0 . .
C83 C84 H84B 105.0 . .
H84A C84 H84B 105.9 . .
C81 C82A H82C 110.4 . .
C81 C82A H82D 110.4 . .
H82C C82A H82D 108.6 . .
O4A C82A C81 106.6(11) . .
O4A C82A H82C 110.4 . .
O4A C82A H82D 110.4 . .
C83A O4A C82A 107.5(12) . .
O4A C83A H83C 107.2 . .
O4A C83A H83D 107.2 . .
H83C C83A H83D 106.8 . .
C84A C83A O4A 120.7(15) . .
C84A C83A H83C 107.2 . .
C84A C83A H83D 107.2 . .
O5 C84A H84C 106.2 . .
O5 C84A H84D 106.2 . .
C83A C84A O5 124.4(15) . .
C83A C84A H84C 106.2 . .
C83A C84A H84D 106.2 . .
H84C C84A H84D 106.4 . .
O5 C85 H85A 109.8 . .
O5 C85 H85B 109.8 . .
O5 C85 C86 109.4(7) . .
H85A C85 H85B 108.2 . .
C86 C85 H85A 109.8 . .
C86 C85 H85B 109.8 . .
O6 C86 C85 109.4(7) . .
O6 C86 H86A 109.8 . .
O6 C86 H86B 109.8 . .
C85 C86 H86A 109.8 . .
C85 C86 H86B 109.8 . .
H86A C86 H86B 108.2 . .
O6 C87 H87A 110.2 . .
O6 C87 H87B 110.2 . .
O6 C87 C88 107.8(6) . .
H87A C87 H87B 108.5 . .
C88 C87 H87A 110.2 . .
C88 C87 H87B 110.2 . .
O1 C88 C87 108.4(6) . .
O1 C88 H88A 110.0 . .
O1 C88 H88B 110.0 . .
C87 C88 H88A 110.0 . .
C87 C88 H88B 110.0 . .
H88A C88 H88B 108.4 . .
O7 K2 O8 58.3(3) . .
O7 K2 O11 104.0(3) . .
O7 K2 O12 59.8(3) . .
O8 K2 O11 147.2(3) . .
O8 K2 O12 117.4(3) . .
O9 K2 O7 117.7(3) . .
O9 K2 O8 60.9(3) . .
O9 K2 O10 60.7(3) . .
O9 K2 O11 120.0(3) . .
O9 K2 O12 175.4(3) . .
O10 K2 O7 129.1(3) . .
O10 K2 O8 107.8(3) . .
O10 K2 O11 59.7(3) . .
O10 K2 O12 117.3(3) . .
O11 K2 O12 58.6(3) . .
C89 O7 K2 115.8(8) . .
C89 O7 C100 106.6(10) . .
C100 O7 K2 114.9(8) . .
C90 O8 K2 116.7(10) . .
C90 O8 C91 112.7(12) . .
C91 O8 K2 115.2(9) . .
C92 O9 K2 114.4(8) . .
C92 O9 C93 114.4(12) . .
C93 O9 K2 119.1(9) . .
C94 O10 K2 112.5(7) . .
C95 O10 K2 122.1(8) . .
C95 O10 C94 108.1(9) . .
C96 O11 K2 118.8(8) . .
C97 O11 K2 119.1(8) . .
C97 O11 C96 111.2(10) . .
C98 O12 K2 115.5(8) . .
C98 O12 C99 109.8(10) . .
C99 O12 K2 117.4(8) . .
O7 C89 H89A 110.8 . .
O7 C89 H89B 110.8 . .
O7 C89 C90 104.5(12) . .
H89A C89 H89B 108.9 . .
C90 C89 H89A 110.8 . .
C90 C89 H89B 110.8 . .
O8 C90 C89 109.8(13) . .
O8 C90 H90A 109.7 . .
O8 C90 H90B 109.7 . .
C89 C90 H90A 109.7 . .
C89 C90 H90B 109.7 . .
H90A C90 H90B 108.2 . .
O8 C91 H91A 110.2 . .
O8 C91 H91B 110.2 . .
O8 C91 C92 107.6(12) . .
H91A C91 H91B 108.5 . .
C92 C91 H91A 110.2 . .
C92 C91 H91B 110.2 . .
O9 C92 C91 113.8(12) . .
O9 C92 H92A 108.8 . .
O9 C92 H92B 108.8 . .
C91 C92 H92A 108.8 . .
C91 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
O9 C93 H93A 110.0 . .
O9 C93 H93B 110.0 . .
O9 C93 C94 108.6(13) . .
H93A C93 H93B 108.3 . .
C94 C93 H93A 110.0 . .
C94 C93 H93B 110.0 . .
O10 C94 C93 110.0(12) . .
O10 C94 H94A 109.7 . .
O10 C94 H94B 109.7 . .
C93 C94 H94A 109.7 . .
C93 C94 H94B 109.7 . .
H94A C94 H94B 108.2 . .
O10 C95 H95A 109.9 . .
O10 C95 H95B 109.9 . .
O10 C95 C96 109.1(12) . .
H95A C95 H95B 108.3 . .
C96 C95 H95A 109.9 . .
C96 C95 H95B 109.9 . .
O11 C96 C95 115.2(11) . .
O11 C96 H96A 108.5 . .
O11 C96 H96B 108.5 . .
C95 C96 H96A 108.5 . .
C95 C96 H96B 108.5 . .
H96A C96 H96B 107.5 . .
O11 C97 H97A 110.4 . .
O11 C97 H97B 110.4 . .
O11 C97 C98 106.8(10) . .
H97A C97 H97B 108.6 . .
C98 C97 H97A 110.4 . .
C98 C97 H97B 110.4 . .
O12 C98 C97 112.7(11) . .
O12 C98 H98A 109.1 . .
O12 C98 H98B 109.1 . .
C97 C98 H98A 109.1 . .
C97 C98 H98B 109.1 . .
H98A C98 H98B 107.8 . .
O12 C99 H99A 110.6 . .
O12 C99 H99B 110.6 . .
O12 C99 C100 105.7(11) . .
H99A C99 H99B 108.7 . .
C100 C99 H99A 110.6 . .
C100 C99 H99B 110.6 . .
O7 C100 C99 110.6(11) . .
O7 C100 H10G 109.5 . .
O7 C100 H10H 109.5 . .
C99 C100 H10G 109.5 . .
C99 C100 H10H 109.5 . .
H10G C100 H10H 108.1 . .
O7A K2A O8A 58.1(3) . .
O9A K2A O7A 115.1(3) . .
O9A K2A O8A 58.6(3) . .
O9A K2A O10A 60.4(3) . .
O9A K2A O12A 173.6(3) . .
O10A K2A O7A 125.6(3) . .
O10A K2A O8A 104.0(3) . .
O10A K2A O12A 119.9(3) . .
O11A K2A O7A 106.1(3) . .
O11A K2A O8A 149.2(3) . .
O11A K2A O9A 121.1(3) . .
O11A K2A O10A 61.7(3) . .
O11A K2A O12A 60.9(4) . .
O12A K2A O7A 59.0(3) . .
O12A K2A O8A 116.2(3) . .
C89A O7A K2A 116.5(8) . .
C00A O7A K2A 113.5(8) . .
C00A O7A C89A 110.7(10) . .
C90A O8A K2A 117.4(9) . .
C91A O8A K2A 114.4(8) . .
C91A O8A C90A 112.9(10) . .
C92A O9A K2A 120.6(8) . .
C92A O9A C93A 106.5(11) . .
C93A O9A K2A 114.7(9) . .
C94A O10A K2A 114.3(9) . .
C94A O10A C95A 114.1(12) . .
C95A O10A K2A 110.2(11) . .
C96A O11A K2A 117.1(10) . .
C96A O11A C97A 110.0(12) . .
C97A O11A K2A 112.9(10) . .
C98A O12A K2A 116.9(11) . .
C98A O12A C99A 109.8(15) . .
C99A O12A K2A 113.1(10) . .
O7A C89A H89C 110.0 . .
O7A C89A H89D 110.0 . .
O7A C89A C90A 108.5(12) . .
H89C C89A H89D 108.4 . .
C90A C89A H89C 110.0 . .
C90A C89A H89D 110.0 . .
O8A C90A C89A 111.4(13) . .
O8A C90A H90C 109.3 . .
O8A C90A H90D 109.3 . .
C89A C90A H90C 109.3 . .
C89A C90A H90D 109.3 . .
H90C C90A H90D 108.0 . .
O8A C91A H91C 109.5 . .
O8A C91A H91D 109.5 . .
O8A C91A C92A 110.7(10) . .
H91C C91A H91D 108.1 . .
C92A C91A H91C 109.5 . .
C92A C91A H91D 109.5 . .
O9A C92A C91A 107.4(10) . .
O9A C92A H92C 110.2 . .
O9A C92A H92D 110.2 . .
C91A C92A H92C 110.2 . .
C91A C92A H92D 110.2 . .
H92C C92A H92D 108.5 . .
O9A C93A H93C 111.0 . .
O9A C93A H93D 111.0 . .
O9A C93A C94A 103.9(12) . .
H93C C93A H93D 109.0 . .
C94A C93A H93C 111.0 . .
C94A C93A H93D 111.0 . .
O10A C94A C93A 106.7(13) . .
O10A C94A H94C 110.4 . .
O10A C94A H94D 110.4 . .
C93A C94A H94C 110.4 . .
C93A C94A H94D 110.4 . .
H94C C94A H94D 108.6 . .
O10A C95A H95C 109.4 . .
O10A C95A H95D 109.4 . .
O10A C95A C96A 111.4(15) . .
H95C C95A H95D 108.0 . .
C96A C95A H95C 109.4 . .
C96A C95A H95D 109.4 . .
O11A C96A C95A 104.0(15) . .
O11A C96A H96C 110.9 . .
O11A C96A H96D 110.9 . .
C95A C96A H96C 110.9 . .
C95A C96A H96D 110.9 . .
H96C C96A H96D 109.0 . .
O11A C97A H97C 108.7 . .
O11A C97A H97D 108.7 . .
O11A C97A C98A 114.2(15) . .
H97C C97A H97D 107.6 . .
C98A C97A H97C 108.7 . .
C98A C97A H97D 108.7 . .
O12A C98A C97A 108.5(16) . .
O12A C98A H98C 110.0 . .
O12A C98A H98D 110.0 . .
C97A C98A H98C 110.0 . .
C97A C98A H98D 110.0 . .
H98C C98A H98D 108.4 . .
O12A C99A H99C 111.0 . .
O12A C99A H99D 111.0 . .
O12A C99A C00A 103.7(13) . .
H99C C99A H99D 109.0 . .
C00A C99A H99C 111.0 . .
C00A C99A H99D 111.0 . .
O7A C00A C99A 104.0(12) . .
O7A C00A H00A 111.0 . .
O7A C00A H00B 111.0 . .
C99A C00A H00A 111.0 . .
C99A C00A H00B 111.0 . .
H00A C00A H00B 109.0 . .
Cl1 C1S Cl2 106.7(6) . .
Cl1 C1S H1SA 110.4 . .
Cl1 C1S H1SB 110.4 . .
Cl2 C1S H1SA 110.4 . .
Cl2 C1S H1SB 110.4 . .
H1SA C1S H1SB 108.6 . .
Cl3 C2S H2SA 109.8 . .
Cl3 C2S H2SB 109.8 . .
Cl4 C2S Cl3 109.4(5) . .
Cl4 C2S H2SA 109.8 . .
Cl4 C2S H2SB 109.8 . .
H2SA C2S H2SB 108.2 . .
C3S O1S C5S 119.1(14) . .
O1S C3S H3SA 105.7 . .
O1S C3S H3SB 105.7 . .
H3SA C3S H3SB 106.2 . .
C4S C3S O1S 126.3(16) . .
C4S C3S H3SA 105.7 . .
C4S C3S H3SB 105.7 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O1S C5S H5SA 111.9 . .
O1S C5S H5SB 111.9 . .
O1S C5S C6S 99.4(11) . .
H5SA C5S H5SB 109.6 . .
C6S C5S H5SA 111.9 . .
C6S C5S H5SB 111.9 . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C7S O2S C9S 115.4(16) . .
O2S C7S H7SB 107.1 . .
O2S C7S H7SA 107.1 . .
H7SB C7S H7SA 106.8 . .
C8S C7S O2S 120.9(18) . .
C8S C7S H7SB 107.1 . .
C8S C7S H7SA 107.1 . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
O2S C9S H9SA 113.0 . .
O2S C9S H9SB 113.0 . .
O2S C9S C10S 93.5(15) . .
H9SA C9S H9SB 110.4 . .
C10S C9S H9SA 113.0 . .
C10S C9S H9SB 113.0 . .
C9S C10S H10I 109.5 . .
C9S C10S H10J 109.5 . .
C9S C10S H10K 109.5 . .
H10I C10S H10J 109.5 . .
H10I C10S H10K 109.5 . .
H10J C10S H10K 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu2 2.5024(12) .
Cu1 Cu4 2.8313(12) .
Cu1 S1 2.2182(15) .
Cu1 N1 1.965(5) .
Cu1 N8 2.004(5) .
Cu2 Cu3 2.8093(12) .
Cu2 S1 2.2261(15) .
Cu2 N2 1.992(6) .
Cu2 N3 2.035(5) .
Cu3 Cu4 2.5325(12) .
Cu3 S1 2.2112(14) .
Cu3 N4 2.029(5) .
Cu3 N5 1.971(5) .
Cu4 S1 2.2167(14) .
Cu4 N6 1.914(6) .
Cu4 N7 1.986(6) .
N1 C1 1.319(8) .
N1 C2 1.412(8) .
N2 C1 1.308(9) .
N2 C11 1.438(9) .
N3 C20 1.346(8) .
N3 C21 1.403(8) .
N4 C20 1.291(8) .
N4 C30 1.438(7) .
N5 C39 1.338(8) .
N5 C40 1.424(7) .
N6 C39 1.299(9) .
N6 C49 1.463(8) .
N7 C58 1.328(9) .
N7 C59 1.414(9) .
N8 C58 1.319(8) .
N8 C68 1.452(7) .
C1 H1 0.9500 .
C2 C3 1.419(9) .
C2 C7 1.371(10) .
C3 C4 1.363(10) .
C3 C8 1.564(11) .
C4 H4 0.9500 .
C4 C5 1.409(13) .
C5 C6 1.393(11) .
C5 C9 1.531(10) .
C6 H6 0.9500 .
C6 C7 1.428(10) .
C7 C10 1.499(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.390(11) .
C11 C16 1.407(10) .
C12 C13 1.409(11) .
C12 C17 1.503(11) .
C13 H13 0.9500 .
C13 C14 1.366(12) .
C14 C15 1.392(13) .
C14 C18 1.522(10) .
C15 H15 0.9500 .
C15 C16 1.388(10) .
C16 C19 1.486(11) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C21 C22 1.426(11) .
C21 C26 1.416(12) .
C22 C23 1.404(11) .
C22 C27 1.431(13) .
C23 H23 0.9500 .
C23 C24 1.384(15) .
C24 C25 1.353(14) .
C24 C28 1.538(11) .
C25 H25 0.9500 .
C25 C26 1.408(10) .
C26 C29 1.507(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.406(9) .
C30 C35 1.406(8) .
C31 C32 1.427(9) .
C31 C36 1.452(9) .
C32 H32 0.9500 .
C32 C33 1.370(10) .
C33 C34 1.379(10) .
C33 C37 1.537(8) .
C34 H34 0.9500 .
C34 C35 1.386(8) .
C35 C38 1.518(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39 0.9500 .
C40 C41 1.388(9) .
C40 C45 1.422(8) .
C41 C42 1.389(10) .
C41 C46 1.525(10) .
C42 H42 0.9500 .
C42 C43 1.397(10) .
C43 C44 1.364(10) .
C43 C47 1.513(9) .
C44 H44 0.9500 .
C44 C45 1.405(8) .
C45 C48 1.508(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.410(10) .
C49 C54 1.401(9) .
C50 C51 1.393(9) .
C50 C55 1.487(9) .
C51 H51 0.9500 .
C51 C52 1.407(10) .
C52 C53 1.369(10) .
C52 C56 1.514(8) .
C53 H53 0.9500 .
C53 C54 1.383(9) .
C54 C57 1.498(10) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58 0.9500 .
C59 C60 1.428(11) .
C59 C64 1.416(11) .
C60 C61 1.419(10) .
C60 C65 1.424(11) .
C61 H61 0.9500 .
C61 C62 1.395(13) .
C62 C63 1.384(15) .
C62 C66 1.475(11) .
C63 H63 0.9500 .
C63 C64 1.394(12) .
C64 C67 1.504(13) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C69 1.388(9) .
C68 C73 1.421(8) .
C69 C70 1.364(8) .
C69 C74 1.545(9) .
C70 H70 0.9500 .
C70 C71 1.370(9) .
C71 C72 1.406(9) .
C71 C75 1.532(8) .
C72 H72 0.9500 .
C72 C73 1.405(8) .
C73 C76 1.510(9) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
Cu1A Cu2A 2.4997(10) .
Cu1A Cu4A 2.8454(11) .
Cu1A S1A 2.2182(14) .
Cu1A N1A 1.967(5) .
Cu1A N8A 2.009(5) .
Cu2A Cu3A 2.8445(12) .
Cu2A S1A 2.2177(14) .
Cu2A N2A 2.002(5) .
Cu2A N3A 2.024(5) .
Cu3A Cu4A 2.4859(11) .
Cu3A S1A 2.2156(16) .
Cu3A N4A 2.008(4) .
Cu3A N5A 1.953(6) .
Cu4A S1A 2.2144(14) .
Cu4A N6A 1.954(6) .
Cu4A N7A 1.954(6) .
N1A C1A 1.304(9) .
N1A C2A 1.426(7) .
N2A C1A 1.340(9) .
N2A C11A 1.421(8) .
N3A C20A 1.308(9) .
N3A C21A 1.434(8) .
N4A C20A 1.331(8) .
N4A C30A 1.398(7) .
N5A C39A 1.327(8) .
N5A C40A 1.451(7) .
N6A C39A 1.296(9) .
N6A C49A 1.424(8) .
N7A C58A 1.308(9) .
N7A C59A 1.442(8) .
N8A C58A 1.347(8) .
N8A C68A 1.425(7) .
C1A H1A 0.9500 .
C2A C3A 1.403(8) .
C2A C7A 1.396(11) .
C3A C4A 1.393(9) .
C3A C8A 1.489(11) .
C4A H4A 0.9500 .
C4A C5A 1.375(13) .
C5A C6A 1.427(12) .
C5A C9A 1.530(9) .
C6A H6A 0.9500 .
C6A C7A 1.398(10) .
C7A C10A 1.473(11) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11A C12A 1.415(10) .
C11A C16A 1.389(10) .
C12A C13A 1.393(9) .
C12A C17A 1.511(10) .
C13A H13A 0.9500 .
C13A C14A 1.371(11) .
C14A C15A 1.387(11) .
C14A C18A 1.544(9) .
C15A H15A 0.9500 .
C15A C16A 1.410(10) .
C16A C19A 1.446(10) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20A 0.9500 .
C21A C22A 1.409(9) .
C21A C26A 1.405(11) .
C22A C23A 1.381(9) .
C22A C27A 1.487(10) .
C23A H23A 0.9500 .
C23A C24A 1.398(11) .
C24A C25A 1.395(11) .
C24A C28A 1.545(10) .
C25A H25A 0.9500 .
C25A C26A 1.392(11) .
C26A C29A 1.522(10) .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A C31A 1.416(8) .
C30A C35A 1.397(9) .
C31A C32A 1.384(8) .
C31A C36A 1.504(9) .
C32A H32A 0.9500 .
C32A C33A 1.365(9) .
C33A C34A 1.381(10) .
C33A C37A 1.521(9) .
C34A H34A 0.9500 .
C34A C35A 1.383(9) .
C35A C38A 1.532(10) .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39A 0.9500 .
C40A C41A 1.379(11) .
C40A C45A 1.416(9) .
C41A C42A 1.396(10) .
C41A C46A 1.531(10) .
C42A H42A 0.9500 .
C42A C43A 1.371(11) .
C43A C44A 1.384(12) .
C43A C47A 1.536(9) .
C44A H44A 0.9500 .
C44A C45A 1.429(10) .
C45A C48A 1.429(11) .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C49A C50A 1.415(10) .
C49A C54A 1.410(10) .
C50A C51A 1.392(9) .
C50A C55A 1.547(11) .
C51A H51A 0.9500 .
C51A C52A 1.396(11) .
C52A C53A 1.373(11) .
C52A C56A 1.501(10) .
C53A H53A 0.9500 .
C53A C54A 1.422(10) .
C53A K1A 3.040(10) 2_656
C54A C57A 1.458(11) .
C55A H55D 0.9800 .
C55A H55E 0.9800 .
C55A H55F 0.9800 .
C56A H56D 0.9800 .
C56A H56E 0.9800 .
C56A H56F 0.9800 .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
C58A H58A 0.9500 .
C59A C60A 1.422(9) .
C59A C64A 1.412(8) .
C60A C61A 1.376(9) .
C60A C65A 1.519(9) .
C61A H61A 0.9500 .
C61A C62A 1.407(10) .
C62A C63A 1.374(11) .
C62A C66A 1.485(9) .
C63A H63A 0.9500 .
C63A C64A 1.407(9) .
C64A C67A 1.541(9) .
C65A H65D 0.9800 .
C65A H65E 0.9800 .
C65A H65F 0.9800 .
C66A H66D 0.9800 .
C66A H66E 0.9800 .
C66A H66F 0.9800 .
C67A H67D 0.9800 .
C67A H67E 0.9800 .
C67A H67F 0.9800 .
C68A C69A 1.406(9) .
C68A C73A 1.416(8) .
C69A C70A 1.396(8) .
C69A C74A 1.504(9) .
C70A H70A 0.9500 .
C70A C71A 1.424(9) .
C71A C72A 1.367(9) .
C71A C75A 1.493(8) .
C72A H72A 0.9500 .
C72A C73A 1.370(9) .
C73A C76A 1.512(10) .
C74A H74D 0.9800 .
C74A H74E 0.9800 .
C74A H74F 0.9800 .
C75A H75D 0.9800 .
C75A H75E 0.9800 .
C75A H75F 0.9800 .
C76A H76D 0.9800 .
C76A H76E 0.9800 .
C76A H76F 0.9800 .
K1 O1 2.793(6) .
K1 O2 2.784(5) .
K1 O3 2.790(6) .
K1 O5 2.843(6) .
K1 O6 2.814(5) .
K1 O4 2.868(11) .
K1A C53A 3.040(10) 2_646
K1A O3 2.913(9) .
K1A O6 2.550(8) .
O1 C77 1.397(11) .
O1 C88 1.465(11) .
O2 C78 1.412(9) .
O2 C79 1.384(11) .
O3 C80 1.386(10) .
O3 C81 1.440(11) .
O5 C84 1.362(15) .
O5 C84A 1.457(17) .
O5 C85 1.435(10) .
O6 C86 1.352(10) .
O6 C87 1.460(9) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 C78 1.466(13) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C79 C80 1.539(14) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 H81C 0.9900 .
C81 H81D 0.9900 .
C81 C82 1.578(18) .
C81 C82A 1.442(17) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 O4 1.44(2) .
O4 C83 1.45(2) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C83 C84 1.25(2) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C82A H82C 0.9900 .
C82A H82D 0.9900 .
C82A O4A 1.434(19) .
O4A C83A 1.333(18) .
C83A H83C 0.9900 .
C83A H83D 0.9900 .
C83A C84A 1.22(2) .
C84A H84C 0.9900 .
C84A H84D 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C85 C86 1.495(12) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C87 C88 1.507(12) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
K2 O7 2.800(10) .
K2 O8 2.805(12) .
K2 O9 2.776(11) .
K2 O10 2.795(9) .
K2 O11 2.824(10) .
K2 O12 2.846(11) .
O7 C89 1.412(13) .
O7 C100 1.420(13) .
O8 C90 1.399(15) .
O8 C91 1.427(14) .
O9 C92 1.404(14) .
O9 C93 1.411(15) .
O10 C94 1.440(13) .
O10 C95 1.404(14) .
O11 C96 1.425(13) .
O11 C97 1.384(13) .
O12 C98 1.397(13) .
O12 C99 1.436(13) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C89 C90 1.486(15) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C91 C92 1.487(15) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93 C94 1.526(15) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 C96 1.554(15) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C97 C98 1.515(14) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C99 C100 1.541(15) .
C100 H10G 0.9900 .
C100 H10H 0.9900 .
K2A O7A 2.835(8) .
K2A O8A 2.888(12) .
K2A O9A 2.779(11) .
K2A O10A 2.780(10) .
K2A O11A 2.762(13) .
K2A O12A 2.797(13) .
O7A C89A 1.444(14) .
O7A C00A 1.441(14) .
O8A C90A 1.391(13) .
O8A C91A 1.378(13) .
O9A C92A 1.391(13) .
O9A C93A 1.453(15) .
O10A C94A 1.389(13) .
O10A C95A 1.448(16) .
O11A C96A 1.395(15) .
O11A C97A 1.440(15) .
O12A C98A 1.352(16) .
O12A C99A 1.426(15) .
C89A H89C 0.9900 .
C89A H89D 0.9900 .
C89A C90A 1.473(15) .
C90A H90C 0.9900 .
C90A H90D 0.9900 .
C91A H91C 0.9900 .
C91A H91D 0.9900 .
C91A C92A 1.540(13) .
C92A H92C 0.9900 .
C92A H92D 0.9900 .
C93A H93C 0.9900 .
C93A H93D 0.9900 .
C93A C94A 1.559(16) .
C94A H94C 0.9900 .
C94A H94D 0.9900 .
C95A H95C 0.9900 .
C95A H95D 0.9900 .
C95A C96A 1.539(16) .
C96A H96C 0.9900 .
C96A H96D 0.9900 .
C97A H97C 0.9900 .
C97A H97D 0.9900 .
C97A C98A 1.478(16) .
C98A H98C 0.9900 .
C98A H98D 0.9900 .
C99A H99C 0.9900 .
C99A H99D 0.9900 .
C99A C00A 1.505(16) .
C00A H00A 0.9900 .
C00A H00B 0.9900 .
Cl1 C1S 1.815(12) .
Cl2 C1S 1.843(10) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
Cl3 C2S 1.800(10) .
Cl4 C2S 1.770(10) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
O1S C3S 1.356(15) .
O1S C5S 1.365(13) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.313(15) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C5S C6S 1.647(18) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
O2S C7S 1.403(16) .
O2S C9S 1.424(18) .
C7S H7SB 0.9900 .
C7S H7SA 0.9900 .
C7S C8S 1.326(15) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C10S 1.65(2) .
C10S H10I 0.9800 .
C10S H10J 0.9800 .
C10S H10K 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 Cu2 Cu3 Cu4 -10.39(5) . .
Cu1 Cu2 Cu3 S1 -47.86(6) . .
Cu1 Cu2 Cu3 N4 -167.37(15) . .
Cu1 Cu2 Cu3 N5 78.3(2) . .
Cu1 Cu2 S1 Cu3 116.34(6) . .
Cu1 Cu2 S1 Cu4 60.15(6) . .
Cu1 Cu2 N2 C1 -9.3(6) . .
Cu1 Cu2 N2 C11 175.7(6) . .
Cu1 Cu2 N3 C20 55.6(9) . .
Cu1 Cu2 N3 C21 -120.2(6) . .
Cu1 Cu4 S1 Cu2 -55.22(6) . .
Cu1 Cu4 S1 Cu3 -115.44(6) . .
Cu1 Cu4 N6 C39 72.3(7) . .
Cu1 Cu4 N6 C49 -108.6(5) . .
Cu1 Cu4 N7 C58 1.0(6) . .
Cu1 Cu4 N7 C59 -177.5(6) . .
Cu1 N1 C1 N2 5.9(10) . .
Cu1 N1 C2 C3 104.1(6) . .
Cu1 N1 C2 C7 -77.4(7) . .
Cu1 N8 C58 N7 -7.1(9) . .
Cu1 N8 C68 C69 112.9(6) . .
Cu1 N8 C68 C73 -63.8(7) . .
Cu2 Cu1 Cu4 Cu3 -10.32(5) . .
Cu2 Cu1 Cu4 S1 37.68(5) . .
Cu2 Cu1 Cu4 N6 -90.0(2) . .
Cu2 Cu1 Cu4 N7 155.1(2) . .
Cu2 Cu1 S1 Cu3 -68.63(6) . .
Cu2 Cu1 S1 Cu4 -132.57(6) . .
Cu2 Cu1 N1 C1 -9.9(5) . .
Cu2 Cu1 N1 C2 170.0(5) . .
Cu2 Cu1 N8 C58 -73.5(7) . .
Cu2 Cu1 N8 C68 94.0(6) . .
Cu2 Cu3 Cu4 Cu1 9.18(5) . .
Cu2 Cu3 Cu4 S1 -35.12(5) . .
Cu2 Cu3 Cu4 N6 147.6(2) . .
Cu2 Cu3 Cu4 N7 -44.0(6) . .
Cu2 Cu3 S1 Cu1 62.15(5) . .
Cu2 Cu3 S1 Cu4 132.36(6) . .
Cu2 Cu3 N4 C20 4.9(5) . .
Cu2 Cu3 N4 C30 174.1(4) . .
Cu2 Cu3 N5 C39 -100.9(5) . .
Cu2 Cu3 N5 C40 75.9(5) . .
Cu2 N2 C1 N1 4.6(10) . .
Cu2 N2 C11 C12 73.3(9) . .
Cu2 N2 C11 C16 -105.1(7) . .
Cu2 N3 C20 N4 5.7(9) . .
Cu2 N3 C21 C22 -125.9(6) . .
Cu2 N3 C21 C26 52.7(8) . .
Cu3 Cu2 S1 Cu1 -116.34(6) . .
Cu3 Cu2 S1 Cu4 -56.19(6) . .
Cu3 Cu2 N2 C1 71.3(6) . .
Cu3 Cu2 N2 C11 -103.7(6) . .
Cu3 Cu2 N3 C20 -1.5(5) . .
Cu3 Cu2 N3 C21 -177.2(5) . .
Cu3 Cu4 S1 Cu1 115.44(6) . .
Cu3 Cu4 S1 Cu2 60.22(6) . .
Cu3 Cu4 N6 C39 -6.4(6) . .
Cu3 Cu4 N6 C49 172.7(6) . .
Cu3 Cu4 N7 C58 54.1(10) . .
Cu3 Cu4 N7 C59 -124.3(6) . .
Cu3 N4 C20 N3 -8.0(10) . .
Cu3 N4 C30 C31 115.2(5) . .
Cu3 N4 C30 C35 -64.8(6) . .
Cu3 N5 C39 N6 7.8(9) . .
Cu3 N5 C40 C41 -74.4(6) . .
Cu3 N5 C40 C45 102.8(5) . .
Cu4 Cu1 Cu2 Cu3 9.28(5) . .
Cu4 Cu1 Cu2 S1 -34.62(5) . .
Cu4 Cu1 Cu2 N2 148.9(2) . .
Cu4 Cu1 Cu2 N3 -47.7(6) . .
Cu4 Cu1 S1 Cu2 132.57(6) . .
Cu4 Cu1 S1 Cu3 63.95(5) . .
Cu4 Cu1 N1 C1 -102.8(5) . .
Cu4 Cu1 N1 C2 77.2(6) . .
Cu4 Cu1 N8 C58 5.8(5) . .
Cu4 Cu1 N8 C68 173.3(5) . .
Cu4 Cu3 S1 Cu1 -70.21(6) . .
Cu4 Cu3 S1 Cu2 -132.36(6) . .
Cu4 Cu3 N4 C20 -75.3(7) . .
Cu4 Cu3 N4 C30 94.0(5) . .
Cu4 Cu3 N5 C39 -9.4(5) . .
Cu4 Cu3 N5 C40 167.4(4) . .
Cu4 N6 C39 N5 1.0(10) . .
Cu4 N6 C49 C50 -96.7(7) . .
Cu4 N6 C49 C54 79.5(8) . .
Cu4 N7 C58 N8 2.9(10) . .
Cu4 N7 C59 C60 54.7(8) . .
Cu4 N7 C59 C64 -123.8(7) . .
S1 Cu1 Cu2 Cu3 43.90(5) . .
S1 Cu1 Cu2 N2 -176.5(2) . .
S1 Cu1 Cu2 N3 -13.1(6) . .
S1 Cu1 Cu4 Cu3 -48.01(6) . .
S1 Cu1 Cu4 N6 -127.7(2) . .
S1 Cu1 Cu4 N7 117.4(2) . .
S1 Cu1 N1 C1 -16.8(7) . .
S1 Cu1 N1 C2 163.2(4) . .
S1 Cu1 N8 C58 -38.1(6) . .
S1 Cu1 N8 C68 129.4(4) . .
S1 Cu2 Cu3 Cu4 37.47(5) . .
S1 Cu2 Cu3 N4 -119.51(16) . .
S1 Cu2 Cu3 N5 126.1(2) . .
S1 Cu2 N2 C1 -14.1(8) . .
S1 Cu2 N2 C11 170.8(5) . .
S1 Cu2 N3 C20 44.2(6) . .
S1 Cu2 N3 C21 -131.6(5) . .
S1 Cu3 Cu4 Cu1 44.30(5) . .
S1 Cu3 Cu4 N6 -177.3(2) . .
S1 Cu3 Cu4 N7 -8.9(6) . .
S1 Cu3 N4 C20 -39.9(6) . .
S1 Cu3 N4 C30 129.3(4) . .
S1 Cu3 N5 C39 -14.9(6) . .
S1 Cu3 N5 C40 161.9(3) . .
S1 Cu4 N6 C39 -10.0(8) . .
S1 Cu4 N6 C49 169.1(4) . .
S1 Cu4 N7 C58 46.6(6) . .
S1 Cu4 N7 C59 -131.9(6) . .
N1 Cu1 Cu2 Cu3 -131.09(17) . .
N1 Cu1 Cu2 S1 -174.99(18) . .
N1 Cu1 Cu2 N2 8.6(3) . .
N1 Cu1 Cu2 N3 171.9(6) . .
N1 Cu1 Cu4 Cu3 80.0(2) . .
N1 Cu1 Cu4 S1 128.0(2) . .
N1 Cu1 Cu4 N6 0.3(3) . .
N1 Cu1 Cu4 N7 -114.7(3) . .
N1 Cu1 S1 Cu2 8.2(3) . .
N1 Cu1 S1 Cu3 -60.4(3) . .
N1 Cu1 S1 Cu4 -124.3(3) . .
N1 Cu1 N8 C58 146.6(6) . .
N1 Cu1 N8 C68 -45.9(5) . .
N1 C2 C3 C4 -179.9(6) . .
N1 C2 C3 C8 -0.1(9) . .
N1 C2 C7 C6 177.8(6) . .
N1 C2 C7 C10 0.9(9) . .
N2 Cu2 Cu3 Cu4 -91.8(3) . .
N2 Cu2 Cu3 S1 -129.3(3) . .
N2 Cu2 Cu3 N4 111.2(3) . .
N2 Cu2 Cu3 N5 -3.1(4) . .
N2 Cu2 S1 Cu1 5.9(3) . .
N2 Cu2 S1 Cu3 122.3(3) . .
N2 Cu2 S1 Cu4 66.1(3) . .
N2 Cu2 N3 C20 -142.0(5) . .
N2 Cu2 N3 C21 42.3(6) . .
N2 C11 C12 C13 -177.7(7) . .
N2 C11 C12 C17 -0.7(11) . .
N2 C11 C16 C15 178.9(7) . .
N2 C11 C16 C19 0.8(11) . .
N3 Cu2 Cu3 Cu4 155.69(18) . .
N3 Cu2 Cu3 S1 118.22(18) . .
N3 Cu2 Cu3 N4 -1.3(2) . .
N3 Cu2 Cu3 N5 -115.7(3) . .
N3 Cu2 S1 Cu1 176.09(19) . .
N3 Cu2 S1 Cu3 -67.57(18) . .
N3 Cu2 S1 Cu4 -123.76(19) . .
N3 Cu2 N2 C1 175.7(5) . .
N3 Cu2 N2 C11 0.7(7) . .
N3 C21 C22 C23 174.5(7) . .
N3 C21 C22 C27 -2.4(12) . .
N3 C21 C26 C25 -174.0(7) . .
N3 C21 C26 C29 4.8(11) . .
N4 Cu3 Cu4 Cu1 86.8(4) . .
N4 Cu3 Cu4 S1 42.5(4) . .
N4 Cu3 Cu4 N6 -134.8(4) . .
N4 Cu3 Cu4 N7 33.6(7) . .
N4 Cu3 S1 Cu1 125.99(16) . .
N4 Cu3 S1 Cu2 63.84(15) . .
N4 Cu3 S1 Cu4 -163.80(15) . .
N4 Cu3 N5 C39 155.2(5) . .
N4 Cu3 N5 C40 -27.9(5) . .
N4 C30 C31 C32 -179.1(5) . .
N4 C30 C31 C36 -2.9(9) . .
N4 C30 C35 C34 -179.6(5) . .
N4 C30 C35 C38 1.8(9) . .
N5 Cu3 Cu4 Cu1 -131.51(15) . .
N5 Cu3 Cu4 S1 -175.82(16) . .
N5 Cu3 Cu4 N6 6.9(3) . .
N5 Cu3 Cu4 N7 175.3(6) . .
N5 Cu3 S1 Cu1 -63.6(3) . .
N5 Cu3 S1 Cu2 -125.7(2) . .
N5 Cu3 S1 Cu4 6.6(2) . .
N5 Cu3 N4 C20 146.5(5) . .
N5 Cu3 N4 C30 -44.2(4) . .
N5 C40 C41 C42 177.0(5) . .
N5 C40 C41 C46 -2.8(8) . .
N5 C40 C45 C44 -177.2(5) . .
N5 C40 C45 C48 4.3(8) . .
N6 Cu4 S1 Cu1 119.9(3) . .
N6 Cu4 S1 Cu2 64.7(3) . .
N6 Cu4 S1 Cu3 4.5(3) . .
N6 Cu4 N7 C58 -138.3(6) . .
N6 Cu4 N7 C59 43.3(7) . .
N6 C49 C50 C51 173.3(6) . .
N6 C49 C50 C55 -4.6(10) . .
N6 C49 C54 C53 -175.4(7) . .
N6 C49 C54 C57 3.4(10) . .
N7 Cu4 S1 Cu1 -67.5(2) . .
N7 Cu4 S1 Cu2 -122.7(2) . .
N7 Cu4 S1 Cu3 177.1(2) . .
N7 Cu4 N6 C39 177.5(6) . .
N7 Cu4 N6 C49 -3.4(7) . .
N7 C59 C60 C61 -175.2(7) . .
N7 C59 C60 C65 7.2(10) . .
N7 C59 C64 C63 173.4(7) . .
N7 C59 C64 C67 1.5(12) . .
N8 Cu1 Cu2 Cu3 86.0(4) . .
N8 Cu1 Cu2 S1 42.1(4) . .
N8 Cu1 Cu2 N2 -134.4(4) . .
N8 Cu1 Cu2 N3 29.0(7) . .
N8 Cu1 Cu4 Cu3 -168.13(16) . .
N8 Cu1 Cu4 S1 -120.12(17) . .
N8 Cu1 Cu4 N6 112.2(3) . .
N8 Cu1 Cu4 N7 -2.7(3) . .
N8 Cu1 S1 Cu2 -164.46(16) . .
N8 Cu1 S1 Cu3 126.91(16) . .
N8 Cu1 S1 Cu4 62.96(16) . .
N8 Cu1 N1 C1 155.7(5) . .
N8 Cu1 N1 C2 -24.3(5) . .
N8 C68 C69 C70 -178.5(6) . .
N8 C68 C69 C74 3.1(9) . .
N8 C68 C73 C72 177.1(5) . .
N8 C68 C73 C76 -1.9(9) . .
C1 N1 C2 C3 -76.0(8) . .
C1 N1 C2 C7 102.6(7) . .
C1 N2 C11 C12 -101.8(8) . .
C1 N2 C11 C16 79.8(9) . .
C2 N1 C1 N2 -174.1(7) . .
C2 C3 C4 C5 1.1(10) . .
C3 C2 C7 C6 -3.6(9) . .
C3 C2 C7 C10 179.5(6) . .
C3 C4 C5 C6 -1.5(11) . .
C3 C4 C5 C9 177.2(7) . .
C4 C5 C6 C7 -0.7(11) . .
C5 C6 C7 C2 3.3(10) . .
C5 C6 C7 C10 -179.8(7) . .
C7 C2 C3 C4 1.5(9) . .
C7 C2 C3 C8 -178.7(6) . .
C8 C3 C4 C5 -178.7(7) . .
C9 C5 C6 C7 -179.4(7) . .
C11 N2 C1 N1 -180.0(7) . .
C11 C12 C13 C14 -3.0(12) . .
C12 C11 C16 C15 0.6(11) . .
C12 C11 C16 C19 -177.6(7) . .
C12 C13 C14 C15 4.1(14) . .
C12 C13 C14 C18 179.1(9) . .
C13 C14 C15 C16 -2.8(14) . .
C14 C15 C16 C11 0.5(13) . .
C14 C15 C16 C19 178.6(8) . .
C16 C11 C12 C13 0.7(11) . .
C16 C11 C12 C17 177.7(7) . .
C17 C12 C13 C14 179.9(8) . .
C18 C14 C15 C16 -177.9(9) . .
C20 N3 C21 C22 58.3(10) . .
C20 N3 C21 C26 -123.1(7) . .
C20 N4 C30 C31 -74.4(7) . .
C20 N4 C30 C35 105.6(6) . .
C21 N3 C20 N4 -178.7(7) . .
C21 C22 C23 C24 0.4(13) . .
C22 C21 C26 C25 4.6(11) . .
C22 C21 C26 C29 -176.6(7) . .
C22 C23 C24 C25 2.8(15) . .
C22 C23 C24 C28 -176.5(9) . .
C23 C24 C25 C26 -2.3(14) . .
C24 C25 C26 C21 -1.3(12) . .
C24 C25 C26 C29 179.8(8) . .
C26 C21 C22 C23 -4.1(11) . .
C26 C21 C22 C27 179.0(8) . .
C27 C22 C23 C24 177.4(9) . .
C28 C24 C25 C26 176.9(9) . .
C30 N4 C20 N3 -177.2(6) . .
C30 C31 C32 C33 -2.2(9) . .
C31 C30 C35 C34 0.5(9) . .
C31 C30 C35 C38 -178.2(6) . .
C31 C32 C33 C34 2.1(10) . .
C31 C32 C33 C37 -178.9(6) . .
C32 C33 C34 C35 -0.6(9) . .
C33 C34 C35 C30 -0.6(9) . .
C33 C34 C35 C38 178.0(6) . .
C35 C30 C31 C32 0.9(8) . .
C35 C30 C31 C36 177.1(6) . .
C36 C31 C32 C33 -178.5(6) . .
C37 C33 C34 C35 -179.7(6) . .
C39 N5 C40 C41 102.6(6) . .
C39 N5 C40 C45 -80.3(7) . .
C39 N6 C49 C50 82.4(8) . .
C39 N6 C49 C54 -101.3(8) . .
C40 N5 C39 N6 -169.2(6) . .
C40 C41 C42 C43 -1.0(10) . .
C41 C40 C45 C44 -0.1(8) . .
C41 C40 C45 C48 -178.7(5) . .
C41 C42 C43 C44 2.4(10) . .
C41 C42 C43 C47 -179.3(6) . .
C42 C43 C44 C45 -2.6(10) . .
C43 C44 C45 C40 1.6(9) . .
C43 C44 C45 C48 -179.9(6) . .
C45 C40 C41 C42 -0.1(9) . .
C45 C40 C41 C46 -179.9(5) . .
C46 C41 C42 C43 178.8(6) . .
C47 C43 C44 C45 178.9(6) . .
C49 N6 C39 N5 -178.2(6) . .
C49 C50 C51 C52 2.5(10) . .
C50 C49 C54 C53 0.9(10) . .
C50 C49 C54 C57 179.8(7) . .
C50 C51 C52 C53 0.1(10) . .
C50 C51 C52 C56 -178.0(6) . .
C51 C52 C53 C54 -2.2(11) . .
C52 C53 C54 C49 1.7(11) . .
C52 C53 C54 C57 -177.1(8) . .
C54 C49 C50 C51 -3.0(10) . .
C54 C49 C50 C55 179.2(7) . .
C55 C50 C51 C52 -179.6(6) . .
C56 C52 C53 C54 175.8(7) . .
C58 N7 C59 C60 -123.8(7) . .
C58 N7 C59 C64 57.6(10) . .
C58 N8 C68 C69 -78.0(8) . .
C58 N8 C68 C73 105.3(6) . .
C59 N7 C58 N8 -178.6(6) . .
C59 C60 C61 C62 -0.6(12) . .
C60 C59 C64 C63 -5.1(11) . .
C60 C59 C64 C67 -177.0(7) . .
C60 C61 C62 C63 -0.7(13) . .
C60 C61 C62 C66 175.5(9) . .
C61 C62 C63 C64 -1.0(13) . .
C62 C63 C64 C59 4.0(13) . .
C62 C63 C64 C67 176.1(8) . .
C64 C59 C60 C61 3.5(10) . .
C64 C59 C60 C65 -174.2(7) . .
C65 C60 C61 C62 177.0(8) . .
C66 C62 C63 C64 -177.4(9) . .
C68 N8 C58 N7 -175.0(6) . .
C68 C69 C70 C71 2.9(10) . .
C69 C68 C73 C72 0.3(9) . .
C69 C68 C73 C76 -178.8(6) . .
C69 C70 C71 C72 -2.2(10) . .
C69 C70 C71 C75 176.2(6) . .
C70 C71 C72 C73 0.6(9) . .
C71 C72 C73 C68 0.3(9) . .
C71 C72 C73 C76 179.4(6) . .
C73 C68 C69 C70 -1.9(9) . .
C73 C68 C69 C74 179.8(5) . .
C74 C69 C70 C71 -178.8(6) . .
C75 C71 C72 C73 -177.9(6) . .
Cu1A Cu2A Cu3A Cu4A -7.23(5) . .
Cu1A Cu2A Cu3A S1A -46.47(5) . .
Cu1A Cu2A Cu3A N4A -165.82(17) . .
Cu1A Cu2A Cu3A N5A 80.6(2) . .
Cu1A Cu2A S1A Cu3A 118.82(6) . .
Cu1A Cu2A S1A Cu4A 62.37(6) . .
Cu1A Cu2A N2A C1A -9.8(5) . .
Cu1A Cu2A N2A C11A 179.7(5) . .
Cu1A Cu2A N3A C20A 53.3(10) . .
Cu1A Cu2A N3A C21A -120.4(6) . .
Cu1A Cu4A S1A Cu2A -56.92(6) . .
Cu1A Cu4A S1A Cu3A -118.93(6) . .
Cu1A Cu4A N6A C39A 76.9(6) . .
Cu1A Cu4A N6A C49A -103.3(6) . .
Cu1A Cu4A N7A C58A 1.3(5) . .
Cu1A Cu4A N7A C59A -175.4(5) . .
Cu1A N1A C1A N2A -3.0(10) . .
Cu1A N1A C2A C3A 107.2(6) . .
Cu1A N1A C2A C7A -70.4(7) . .
Cu1A N8A C58A N7A -7.1(9) . .
Cu1A N8A C68A C69A 115.9(5) . .
Cu1A N8A C68A C73A -59.3(6) . .
Cu2A Cu1A Cu4A Cu3A -7.22(5) . .
Cu2A Cu1A Cu4A S1A 39.29(5) . .
Cu2A Cu1A Cu4A N6A -90.5(2) . .
Cu2A Cu1A Cu4A N7A 156.00(18) . .
Cu2A Cu1A S1A Cu3A -68.62(6) . .
Cu2A Cu1A S1A Cu4A -130.01(6) . .
Cu2A Cu1A N1A C1A -3.8(5) . .
Cu2A Cu1A N1A C2A 164.3(5) . .
Cu2A Cu1A N8A C58A -69.7(7) . .
Cu2A Cu1A N8A C68A 97.5(5) . .
Cu2A Cu3A Cu4A Cu1A 6.34(4) . .
Cu2A Cu3A Cu4A S1A -35.92(5) . .
Cu2A Cu3A Cu4A N6A 145.54(19) . .
Cu2A Cu3A Cu4A N7A -55.0(5) . .
Cu2A Cu3A S1A Cu1A 61.74(5) . .
Cu2A Cu3A S1A Cu4A 130.22(6) . .
Cu2A Cu3A N4A C20A 4.5(5) . .
Cu2A Cu3A N4A C30A 171.9(5) . .
Cu2A Cu3A N5A C39A -96.5(5) . .
Cu2A Cu3A N5A C40A 74.7(5) . .
Cu2A N2A C1A N1A 10.3(9) . .
Cu2A N2A C11A C12A 72.8(8) . .
Cu2A N2A C11A C16A -108.4(6) . .
Cu2A N3A C20A N4A 7.5(10) . .
Cu2A N3A C21A C22A -122.3(6) . .
Cu2A N3A C21A C26A 53.4(7) . .
Cu3A Cu2A S1A Cu1A -118.82(6) . .
Cu3A Cu2A S1A Cu4A -56.45(6) . .
Cu3A Cu2A N2A C1A 72.9(6) . .
Cu3A Cu2A N2A C11A -97.7(5) . .
Cu3A Cu2A N3A C20A -2.9(6) . .
Cu3A Cu2A N3A C21A -176.6(5) . .
Cu3A Cu4A S1A Cu1A 118.93(6) . .
Cu3A Cu4A S1A Cu2A 62.01(6) . .
Cu3A Cu4A N6A C39A -6.0(6) . .
Cu3A Cu4A N6A C49A 173.7(6) . .
Cu3A Cu4A N7A C58A 63.2(8) . .
Cu3A Cu4A N7A C59A -113.6(6) . .
Cu3A N4A C20A N3A -8.6(10) . .
Cu3A N4A C30A C31A 116.3(5) . .
Cu3A N4A C30A C35A -61.3(7) . .
Cu3A N5A C39A N6A 3.8(9) . .
Cu3A N5A C40A C41A -73.1(7) . .
Cu3A N5A C40A C45A 103.5(6) . .
Cu4A Cu1A Cu2A Cu3A 6.31(4) . .
Cu4A Cu1A Cu2A S1A -35.97(5) . .
Cu4A Cu1A Cu2A N2A 148.31(16) . .
Cu4A Cu1A Cu2A N3A -49.4(6) . .
Cu4A Cu1A S1A Cu2A 130.01(6) . .
Cu4A Cu1A S1A Cu3A 61.39(5) . .
Cu4A Cu1A N1A C1A -94.2(6) . .
Cu4A Cu1A N1A C2A 73.9(5) . .
Cu4A Cu1A N8A C58A 5.8(5) . .
Cu4A Cu1A N8A C68A 173.0(4) . .
Cu4A Cu3A S1A Cu1A -68.48(5) . .
Cu4A Cu3A S1A Cu2A -130.22(6) . .
Cu4A Cu3A N4A C20A -74.9(7) . .
Cu4A Cu3A N4A C30A 92.5(6) . .
Cu4A Cu3A N5A C39A -6.4(5) . .
Cu4A Cu3A N5A C40A 164.8(5) . .
Cu4A N6A C39A N5A 3.1(10) . .
Cu4A N6A C49A C50A -103.2(7) . .
Cu4A N6A C49A C54A 75.3(9) . .
Cu4A N7A C58A N8A 2.7(9) . .
Cu4A N7A C59A C60A 55.6(8) . .
Cu4A N7A C59A C64A -119.2(6) . .
S1A Cu1A Cu2A Cu3A 42.28(5) . .
S1A Cu1A Cu2A N2A -175.72(17) . .
S1A Cu1A Cu2A N3A -13.4(6) . .
S1A Cu1A Cu4A Cu3A -46.52(6) . .
S1A Cu1A Cu4A N6A -129.8(2) . .
S1A Cu1A Cu4A N7A 116.70(18) . .
S1A Cu1A N1A C1A -6.4(7) . .
S1A Cu1A N1A C2A 161.8(3) . .
S1A Cu1A N8A C58A -38.1(5) . .
S1A Cu1A N8A C68A 129.1(4) . .
S1A Cu2A Cu3A Cu4A 39.24(5) . .
S1A Cu2A Cu3A N4A -119.35(17) . .
S1A Cu2A Cu3A N5A 127.0(2) . .
S1A Cu2A N2A C1A -15.7(7) . .
S1A Cu2A N2A C11A 173.7(4) . .
S1A Cu2A N3A C20A 41.7(6) . .
S1A Cu2A N3A C21A -132.0(5) . .
S1A Cu3A Cu4A Cu1A 42.26(5) . .
S1A Cu3A Cu4A N6A -178.5(2) . .
S1A Cu3A Cu4A N7A -19.1(5) . .
S1A Cu3A N4A C20A -39.9(6) . .
S1A Cu3A N4A C30A 127.5(4) . .
S1A Cu3A N5A C39A -11.6(7) . .
S1A Cu3A N5A C40A 159.6(4) . .
S1A Cu4A N6A C39A -8.1(8) . .
S1A Cu4A N6A C49A 171.7(4) . .
S1A Cu4A N7A C58A 46.8(6) . .
S1A Cu4A N7A C59A -129.9(4) . .
N1A Cu1A Cu2A Cu3A -135.85(17) . .
N1A Cu1A Cu2A S1A -178.13(17) . .
N1A Cu1A Cu2A N2A 6.1(2) . .
N1A Cu1A Cu2A N3A 168.5(6) . .
N1A Cu1A Cu4A Cu3A 81.3(2) . .
N1A Cu1A Cu4A S1A 127.8(2) . .
N1A Cu1A Cu4A N6A -2.0(3) . .
N1A Cu1A Cu4A N7A -115.5(3) . .
N1A Cu1A S1A Cu2A 3.1(3) . .
N1A Cu1A S1A Cu3A -65.5(3) . .
N1A Cu1A S1A Cu4A -126.9(3) . .
N1A Cu1A N8A C58A 148.7(5) . .
N1A Cu1A N8A C68A -44.2(5) . .
N1A C2A C3A C4A -176.9(6) . .
N1A C2A C3A C8A 3.0(9) . .
N1A C2A C7A C6A 178.8(6) . .
N1A C2A C7A C10A -4.4(10) . .
N2A Cu2A Cu3A Cu4A -90.4(2) . .
N2A Cu2A Cu3A S1A -129.7(3) . .
N2A Cu2A Cu3A N4A 111.0(3) . .
N2A Cu2A Cu3A N5A -2.6(3) . .
N2A Cu2A S1A Cu1A 7.3(3) . .
N2A Cu2A S1A Cu3A 126.1(3) . .
N2A Cu2A S1A Cu4A 69.6(3) . .
N2A Cu2A N3A C20A -145.4(6) . .
N2A Cu2A N3A C21A 40.9(6) . .
N2A C11A C12A C13A -179.0(7) . .
N2A C11A C12A C17A 1.0(10) . .
N2A C11A C16A C15A 178.6(6) . .
N2A C11A C16A C19A 0.5(10) . .
N3A Cu2A Cu3A Cu4A 157.92(18) . .
N3A Cu2A Cu3A S1A 118.67(19) . .
N3A Cu2A Cu3A N4A -0.7(2) . .
N3A Cu2A Cu3A N5A -114.3(3) . .
N3A Cu2A S1A Cu1A 175.72(19) . .
N3A Cu2A S1A Cu3A -65.46(19) . .
N3A Cu2A S1A Cu4A -121.91(19) . .
N3A Cu2A N2A C1A 175.9(5) . .
N3A Cu2A N2A C11A 5.4(6) . .
N3A C21A C22A C23A 173.9(6) . .
N3A C21A C22A C27A -2.9(10) . .
N3A C21A C26A C25A -173.2(6) . .
N3A C21A C26A C29A 5.1(9) . .
N4A Cu3A Cu4A Cu1A 83.9(4) . .
N4A Cu3A Cu4A S1A 41.6(4) . .
N4A Cu3A Cu4A N6A -136.9(4) . .
N4A Cu3A Cu4A N7A 22.5(7) . .
N4A Cu3A S1A Cu1A 126.43(16) . .
N4A Cu3A S1A Cu2A 64.69(16) . .
N4A Cu3A S1A Cu4A -165.09(16) . .
N4A Cu3A N5A C39A 159.6(5) . .
N4A Cu3A N5A C40A -29.2(5) . .
N4A C30A C31A C32A -175.9(5) . .
N4A C30A C31A C36A -1.3(9) . .
N4A C30A C35A C34A 175.2(6) . .
N4A C30A C35A C38A -2.3(9) . .
N5A Cu3A Cu4A Cu1A -133.84(17) . .
N5A Cu3A Cu4A S1A -176.10(17) . .
N5A Cu3A Cu4A N6A 5.4(2) . .
N5A Cu3A Cu4A N7A 164.8(5) . .
N5A Cu3A S1A Cu1A -62.1(3) . .
N5A Cu3A S1A Cu2A -123.9(3) . .
N5A Cu3A S1A Cu4A 6.3(3) . .
N5A Cu3A N4A C20A 145.7(5) . .
N5A Cu3A N4A C30A -46.9(5) . .
N5A C40A C41A C42A 176.5(6) . .
N5A C40A C41A C46A -8.6(9) . .
N5A C40A C45A C44A -175.8(5) . .
N5A C40A C45A C48A 3.2(9) . .
N6A Cu4A S1A Cu1A 121.4(3) . .
N6A Cu4A S1A Cu2A 64.5(3) . .
N6A Cu4A S1A Cu3A 2.5(3) . .
N6A Cu4A N7A C58A -138.8(5) . .
N6A Cu4A N7A C59A 44.5(6) . .
N6A C49A C50A C51A 178.4(7) . .
N6A C49A C50A C55A 0.4(11) . .
N6A C49A C54A C53A -178.2(6) . .
N6A C49A C54A C57A 1.0(11) . .
N7A Cu4A S1A Cu1A -67.45(18) . .
N7A Cu4A S1A Cu2A -124.38(18) . .
N7A Cu4A S1A Cu3A 173.61(18) . .
N7A Cu4A N6A C39A -179.0(5) . .
N7A Cu4A N6A C49A 0.7(7) . .
N7A C59A C60A C61A -173.3(6) . .
N7A C59A C60A C65A 4.8(10) . .
N7A C59A C64A C63A 173.6(6) . .
N7A C59A C64A C67A -7.2(10) . .
N8A Cu1A Cu2A Cu3A 79.8(4) . .
N8A Cu1A Cu2A S1A 37.5(4) . .
N8A Cu1A Cu2A N2A -138.2(4) . .
N8A Cu1A Cu2A N3A 24.1(7) . .
N8A Cu1A Cu4A Cu3A -166.27(15) . .
N8A Cu1A Cu4A S1A -119.75(16) . .
N8A Cu1A Cu4A N6A 110.5(3) . .
N8A Cu1A Cu4A N7A -3.0(2) . .
N8A Cu1A S1A Cu2A -166.45(16) . .
N8A Cu1A S1A Cu3A 124.93(16) . .
N8A Cu1A S1A Cu4A 63.55(16) . .
N8A Cu1A N1A C1A 162.9(5) . .
N8A Cu1A N1A C2A -29.0(5) . .
N8A C68A C69A C70A -176.5(5) . .
N8A C68A C69A C74A 0.4(9) . .
N8A C68A C73A C72A 178.4(5) . .
N8A C68A C73A C76A -4.1(8) . .
C1A N1A C2A C3A -83.9(7) . .
C1A N1A C2A C7A 98.5(7) . .
C1A N2A C11A C12A -97.7(8) . .
C1A N2A C11A C16A 81.1(8) . .
C2A N1A C1A N2A -172.1(6) . .
C2A C3A C4A C5A -1.5(10) . .
C3A C2A C7A C6A 1.3(10) . .
C3A C2A C7A C10A 178.0(6) . .
C3A C4A C5A C6A 0.3(11) . .
C3A C4A C5A C9A 177.1(7) . .
C4A C5A C6A C7A 1.8(11) . .
C5A C6A C7A C2A -2.5(11) . .
C5A C6A C7A C10A -179.2(7) . .
C7A C2A C3A C4A 0.7(9) . .
C7A C2A C3A C8A -179.4(6) . .
C8A C3A C4A C5A 178.6(7) . .
C9A C5A C6A C7A -175.1(7) . .
C11A N2A C1A N1A -178.7(7) . .
C11A C12A C13A C14A -2.0(12) . .
C12A C11A C16A C15A -2.7(10) . .
C12A C11A C16A C19A 179.2(6) . .
C12A C13A C14A C15A 2.3(13) . .
C12A C13A C14A C18A 177.2(8) . .
C13A C14A C15A C16A -2.9(12) . .
C14A C15A C16A C11A 3.0(10) . .
C14A C15A C16A C19A -179.0(7) . .
C16A C11A C12A C13A 2.2(11) . .
C16A C11A C12A C17A -177.7(7) . .
C17A C12A C13A C14A 178.0(8) . .
C18A C14A C15A C16A -177.8(7) . .
C20A N3A C21A C22A 63.7(9) . .
C20A N3A C21A C26A -120.6(7) . .
C20A N4A C30A C31A -75.2(8) . .
C20A N4A C30A C35A 107.2(7) . .
C21A N3A C20A N4A -178.8(6) . .
C21A C22A C23A C24A 0.4(11) . .
C22A C21A C26A C25A 2.6(10) . .
C22A C21A C26A C29A -179.1(6) . .
C22A C23A C24A C25A 0.2(12) . .
C22A C23A C24A C28A -173.0(7) . .
C23A C24A C25A C26A 0.7(12) . .
C24A C25A C26A C21A -2.0(11) . .
C24A C25A C26A C29A 179.6(7) . .
C26A C21A C22A C23A -1.8(10) . .
C26A C21A C22A C27A -178.5(6) . .
C27A C22A C23A C24A 177.2(7) . .
C28A C24A C25A C26A 173.9(7) . .
C30A N4A C20A N3A -176.4(6) . .
C30A C31A C32A C33A -1.3(10) . .
C31A C30A C35A C34A -2.5(9) . .
C31A C30A C35A C38A 180.0(7) . .
C31A C32A C33A C34A 1.5(10) . .
C31A C32A C33A C37A -179.8(6) . .
C32A C33A C34A C35A -2.3(10) . .
C33A C34A C35A C30A 2.8(10) . .
C33A C34A C35A C38A -179.7(7) . .
C35A C30A C31A C32A 1.8(9) . .
C35A C30A C31A C36A 176.4(6) . .
C36A C31A C32A C33A -176.0(6) . .
C37A C33A C34A C35A 179.0(7) . .
C39A N5A C40A C41A 98.7(7) . .
C39A N5A C40A C45A -84.8(7) . .
C39A N6A C49A C50A 76.6(9) . .
C39A N6A C49A C54A -104.9(8) . .
C40A N5A C39A N6A -168.1(6) . .
C40A C41A C42A C43A -0.4(10) . .
C41A C40A C45A C44A 0.7(9) . .
C41A C40A C45A C48A 179.7(6) . .
C41A C42A C43A C44A -0.1(10) . .
C41A C42A C43A C47A -175.2(6) . .
C42A C43A C44A C45A 0.8(11) . .
C43A C44A C45A C40A -1.1(10) . .
C43A C44A C45A C48A 179.8(7) . .
C45A C40A C41A C42A 0.0(10) . .
C45A C40A C41A C46A 174.9(6) . .
C46A C41A C42A C43A -175.3(6) . .
C47A C43A C44A C45A 175.9(7) . .
C49A N6A C39A N5A -176.7(6) . .
C49A C50A C51A C52A -1.0(12) . .
C50A C49A C54A C53A 0.3(11) . .
C50A C49A C54A C57A 179.5(7) . .
C50A C51A C52A C53A 1.9(12) . .
C50A C51A C52A C56A -177.2(8) . .
C51A C52A C53A C54A -1.8(12) . .
C51A C52A C53A K1A 84.8(7) . 2_656
C52A C53A C54A C49A 0.7(11) . .
C52A C53A C54A C57A -178.5(7) . .
C53A K1A O3 K1 -162.0(3) 2_646 .
C53A K1A O3 C80 -63.4(6) 2_646 .
C53A K1A O3 C81 109.8(6) 2_646 .
C53A K1A O6 K1 163.2(3) 2_646 .
C53A K1A O6 C86 -99.2(7) 2_646 .
C53A K1A O6 C87 59.5(5) 2_646 .
C54A C49A C50A C51A -0.1(11) . .
C54A C49A C50A C55A -178.0(7) . .
C55A C50A C51A C52A 176.9(7) . .
C56A C52A C53A C54A 177.4(7) . .
C56A C52A C53A K1A -96.1(7) . 2_656
C58A N7A C59A C60A -121.4(7) . .
C58A N7A C59A C64A 63.7(9) . .
C58A N8A C68A C69A -75.8(7) . .
C58A N8A C68A C73A 109.0(6) . .
C59A N7A C58A N8A 179.5(6) . .
C59A C60A C61A C62A -2.4(11) . .
C60A C59A C64A C63A -1.2(9) . .
C60A C59A C64A C67A 177.9(6) . .
C60A C61A C62A C63A 2.1(11) . .
C60A C61A C62A C66A 179.6(7) . .
C61A C62A C63A C64A -1.4(10) . .
C62A C63A C64A C59A 1.1(10) . .
C62A C63A C64A C67A -178.1(6) . .
C64A C59A C60A C61A 1.9(10) . .
C64A C59A C60A C65A 180.0(6) . .
C65A C60A C61A C62A 179.5(7) . .
C66A C62A C63A C64A -178.9(7) . .
C68A N8A C58A N7A -174.6(6) . .
C68A C69A C70A C71A -1.6(9) . .
C69A C68A C73A C72A 3.1(9) . .
C69A C68A C73A C76A -179.5(6) . .
C69A C70A C71A C72A 2.8(9) . .
C69A C70A C71A C75A -179.9(6) . .
C70A C71A C72A C73A -0.9(9) . .
C71A C72A C73A C68A -2.0(10) . .
C71A C72A C73A C76A -179.4(7) . .
C73A C68A C69A C70A -1.3(9) . .
C73A C68A C69A C74A 175.6(5) . .
C74A C69A C70A C71A -178.5(5) . .
C75A C71A C72A C73A -178.1(6) . .
K1 O1 C77 C78 -49.8(9) . .
K1 O1 C88 C87 -55.5(7) . .
K1 O2 C78 C77 -39.9(8) . .
K1 O2 C79 C80 41.5(8) . .
K1 O3 C80 C79 52.6(7) . .
K1 O3 C81 C82 -42.0(10) . .
K1 O3 C81 C82A -62.2(9) . .
K1 O5 C84 C83 3(2) . .
K1 O5 C84A C83A -3(2) . .
K1 O5 C85 C86 49.9(8) . .
K1 O6 C86 C85 45.0(8) . .
K1 O6 C87 C88 -41.8(7) . .
K1 O4 C83 C84 -16(2) . .
K1A C53A C54A C49A -77.9(7) 2_656 .
K1A C53A C54A C57A 102.9(7) 2_656 .
K1A O3 C80 C79 -1.7(8) . .
K1A O3 C81 C82 12.1(12) . .
K1A O3 C81 C82A -8.1(11) . .
K1A O6 C86 C85 -15.9(10) . .
K1A O6 C87 C88 15.8(8) . .
O1 K1 O2 C78 12.7(6) . .
O1 K1 O2 C79 146.2(6) . .
O1 K1 O3 K1A 64.2(2) . .
O1 K1 O3 C80 -44.2(6) . .
O1 K1 O3 C81 -173.7(5) . .
O1 K1 O5 C84 176.2(8) . .
O1 K1 O5 C84A -151.2(9) . .
O1 K1 O5 C85 -37.7(6) . .
O1 K1 O6 K1A -94.1(3) . .
O1 K1 O6 C86 147.3(6) . .
O1 K1 O6 C87 10.6(5) . .
O1 K1 O4 C82 -59(4) . .
O1 K1 O4 C83 71(4) . .
O1 C77 C78 O2 61.3(10) . .
O2 K1 O1 C77 18.1(5) . .
O2 K1 O1 C88 -116.5(6) . .
O2 K1 O3 K1A 85.2(2) . .
O2 K1 O3 C80 -23.1(5) . .
O2 K1 O3 C81 -152.7(5) . .
O2 K1 O5 C84 -104.8(10) . .
O2 K1 O5 C84A -72.2(10) . .
O2 K1 O5 C85 41.4(9) . .
O2 K1 O6 K1A -57.4(3) . .
O2 K1 O6 C86 -176.0(5) . .
O2 K1 O6 C87 47.2(5) . .
O2 K1 O4 C82 39.4(10) . .
O2 K1 O4 C83 168.5(10) . .
O2 C79 C80 O3 -61.1(8) . .
O3 K1 O1 C77 38.6(6) . .
O3 K1 O1 C88 -96.0(5) . .
O3 K1 O2 C78 -145.8(6) . .
O3 K1 O2 C79 -12.3(5) . .
O3 K1 O5 C84 -44.9(9) . .
O3 K1 O5 C84A -12.4(9) . .
O3 K1 O5 C85 101.2(5) . .
O3 K1 O6 K1A 8.4(3) . .
O3 K1 O6 C86 -110.2(6) . .
O3 K1 O6 C87 113.0(5) . .
O3 K1 O4 C82 23.0(9) . .
O3 K1 O4 C83 152.2(11) . .
O3 K1A O6 K1 -8.8(3) . .
O3 K1A O6 C86 88.8(7) . .
O3 K1A O6 C87 -112.4(6) . .
O3 C81 C82 O4 64.3(14) . .
O3 C81 C82A O4A 71.4(12) . .
O5 K1 O1 C77 175.8(5) . .
O5 K1 O1 C88 41.2(6) . .
O5 K1 O2 C78 -76.9(9) . .
O5 K1 O2 C79 56.6(8) . .
O5 K1 O3 K1A -74.9(3) . .
O5 K1 O3 C80 176.8(5) . .
O5 K1 O3 C81 47.2(5) . .
O5 K1 O6 K1A 104.3(3) . .
O5 K1 O6 C86 -14.3(6) . .
O5 K1 O6 C87 -151.1(6) . .
O5 K1 O4 C82 -118.0(10) . .
O5 K1 O4 C83 11.2(10) . .
O5 C85 C86 O6 -63.2(9) . .
O6 K1 O1 C77 158.2(6) . .
O6 K1 O1 C88 23.6(5) . .
O6 K1 O2 C78 -23.8(6) . .
O6 K1 O2 C79 109.7(5) . .
O6 K1 O3 K1A -7.6(3) . .
O6 K1 O3 C80 -116.0(5) . .
O6 K1 O3 C81 114.4(5) . .
O6 K1 O5 C84 -165.9(9) . .
O6 K1 O5 C84A -133.3(9) . .
O6 K1 O5 C85 -19.8(5) . .
O6 K1 O4 C82 -97.2(9) . .
O6 K1 O4 C83 32.0(11) . .
O6 K1A O3 K1 9.3(3) . .
O6 K1A O3 C80 107.9(6) . .
O6 K1A O3 C81 -79.0(7) . .
O6 C87 C88 O1 63.7(8) . .
C77 O1 C88 C87 172.7(7) . .
C78 O2 C79 C80 178.8(6) . .
C79 O2 C78 C77 -178.1(7) . .
C80 O3 C81 C82 -174.2(9) . .
C80 O3 C81 C82A 165.6(9) . .
C81 O3 C80 C79 -176.0(7) . .
C81 C82 O4 K1 -50.9(13) . .
C81 C82 O4 C83 -179.1(12) . .
C81 C82A O4A C83A 171.1(12) . .
C82 C81 C82A O4A -53(2) . .
C82 O4 C83 C84 112(2) . .
O4 K1 O1 C77 118(4) . .
O4 K1 O1 C88 -16(4) . .
O4 K1 O2 C78 -162.8(6) . .
O4 K1 O2 C79 -29.3(6) . .
O4 K1 O3 K1A -111.4(3) . .
O4 K1 O3 C80 140.3(6) . .
O4 K1 O3 C81 10.7(5) . .
O4 K1 O5 C84 -7.6(9) . .
O4 K1 O5 C84A 24.9(9) . .
O4 K1 O5 C85 138.5(7) . .
O4 K1 O6 K1A 83.1(3) . .
O4 K1 O6 C86 -35.5(6) . .
O4 K1 O6 C87 -172.3(5) . .
O4 C83 C84 O5 10(3) . .
C84 O5 C84A C83A 93(3) . .
C84 O5 C85 C86 -167.7(10) . .
C82A C81 C82 O4 126(3) . .
C82A O4A C83A C84A 154.3(17) . .
O4A C83A C84A O5 -9(3) . .
C84A O5 C84 C83 -94(3) . .
C84A O5 C85 C86 171.3(9) . .
C85 O5 C84 C83 -139.2(17) . .
C85 O5 C84A C83A -124.6(18) . .
C86 O6 C87 C88 178.2(7) . .
C87 O6 C86 C85 -175.7(6) . .
C88 O1 C77 C78 83.0(10) . .
K2 O7 C89 C90 -55.6(13) . .
K2 O7 C100 C99 52.2(13) . .
K2 O8 C90 C89 -44.9(17) . .
K2 O8 C91 C92 46.2(15) . .
K2 O9 C92 C91 45.0(15) . .
K2 O9 C93 C94 37.6(18) . .
K2 O10 C94 C93 53.5(13) . .
K2 O10 C95 C96 -38.6(14) . .
K2 O11 C96 C95 -30.2(15) . .
K2 O11 C97 C98 46.6(13) . .
K2 O12 C98 C97 44.2(13) . .
K2 O12 C99 C100 44.1(13) . .
O7 K2 O8 C90 11.6(10) . .
O7 K2 O8 C91 147.1(11) . .
O7 K2 O9 C92 -27.7(10) . .
O7 K2 O9 C93 112.9(12) . .
O7 K2 O10 C94 -127.3(7) . .
O7 K2 O10 C95 101.6(9) . .
O7 K2 O11 C96 -119.6(9) . .
O7 K2 O11 C97 21.4(9) . .
O7 K2 O12 C98 -147.1(9) . .
O7 K2 O12 C99 -15.0(9) . .
O7 C89 C90 O8 65.3(18) . .
O8 K2 O7 C89 24.9(9) . .
O8 K2 O7 C100 150.0(10) . .
O8 K2 O9 C92 -13.7(8) . .
O8 K2 O9 C93 126.9(12) . .
O8 K2 O10 C94 -64.1(8) . .
O8 K2 O10 C95 164.9(9) . .
O8 K2 O11 C96 -67.5(11) . .
O8 K2 O11 C97 73.6(11) . .
O8 K2 O12 C98 -156.6(8) . .
O8 K2 O12 C99 -24.5(10) . .
O8 C91 C92 O9 -61.4(18) . .
O9 K2 O7 C89 39.3(9) . .
O9 K2 O7 C100 164.3(8) . .
O9 K2 O8 C90 -153.9(12) . .
O9 K2 O8 C91 -18.4(9) . .
O9 K2 O10 C94 -24.0(7) . .
O9 K2 O10 C95 -155.1(10) . .
O9 K2 O11 C96 14.5(10) . .
O9 K2 O11 C97 155.6(9) . .
O9 K2 O12 C98 -89(4) . .
O9 K2 O12 C99 44(4) . .
O9 C93 C94 O10 -60.3(18) . .
O10 K2 O7 C89 112.6(9) . .
O10 K2 O7 C100 -122.3(9) . .
O10 K2 O8 C90 -114.0(11) . .
O10 K2 O8 C91 21.6(10) . .
O10 K2 O9 C92 -149.2(10) . .
O10 K2 O9 C93 -8.6(11) . .
O10 K2 O11 C96 7.8(8) . .
O10 K2 O11 C97 148.9(10) . .
O10 K2 O12 C98 -25.7(9) . .
O10 K2 O12 C99 106.4(9) . .
O10 C95 C96 O11 43.8(17) . .
O11 K2 O7 C89 174.7(9) . .
O11 K2 O7 C100 -60.2(9) . .
O11 K2 O8 C90 -52.7(13) . .
O11 K2 O8 C91 82.9(11) . .
O11 K2 O9 C92 -155.8(8) . .
O11 K2 O9 C93 -15.2(12) . .
O11 K2 O10 C94 149.4(8) . .
O11 K2 O10 C95 18.3(9) . .
O11 K2 O12 C98 -14.2(8) . .
O11 K2 O12 C99 117.9(10) . .
O11 C97 C98 O12 -59.6(15) . .
O12 K2 O7 C89 -145.2(9) . .
O12 K2 O7 C100 -20.1(8) . .
O12 K2 O8 C90 21.2(12) . .
O12 K2 O8 C91 156.7(9) . .
O12 K2 O9 C92 -84(4) . .
O12 K2 O9 C93 56(4) . .
O12 K2 O10 C94 160.7(7) . .
O12 K2 O10 C95 29.6(10) . .
O12 K2 O11 C96 -160.4(10) . .
O12 K2 O11 C97 -19.3(9) . .
O12 C99 C100 O7 -63.2(15) . .
C89 O7 C100 C99 -178.0(11) . .
C90 O8 C91 C92 -176.5(14) . .
C91 O8 C90 C89 178.5(14) . .
C92 O9 C93 C94 178.2(12) . .
C93 O9 C92 C91 -97.5(17) . .
C94 O10 C95 C96 -171.5(11) . .
C95 O10 C94 C93 -168.7(13) . .
C96 O11 C97 C98 -169.6(11) . .
C97 O11 C96 C95 -174.1(12) . .
C98 O12 C99 C100 178.7(11) . .
C99 O12 C98 C97 -91.4(14) . .
C100 O7 C89 C90 175.1(12) . .
K2A O7A C89A C90A -50.5(15) . .
K2A O7A C00A C99A 53.5(13) . .
K2A O8A C90A C89A -41.2(15) . .
K2A O8A C91A C92A 47.6(12) . .
K2A O9A C92A C91A 44.5(13) . .
K2A O9A C93A C94A 51.6(15) . .
K2A O10A C94A C93A 55.0(13) . .
K2A O10A C95A C96A -52.2(19) . .
K2A O11A C96A C95A -48.8(15) . .
K2A O11A C97A C98A 43.7(19) . .
K2A O12A C98A C97A 45(2) . .
K2A O12A C99A C00A 60.8(14) . .
O7A K2A O8A C90A 10.9(8) . .
O7A K2A O8A C91A 146.7(9) . .
O7A K2A O9A C92A -30.2(10) . .
O7A K2A O9A C93A 99.0(10) . .
O7A K2A O10A C94A -121.7(8) . .
O7A K2A O10A C95A 108.3(11) . .
O7A K2A O11A C96A -103.7(10) . .
O7A K2A O11A C97A 25.6(11) . .
O7A K2A O12A C98A -152.8(14) . .
O7A K2A O12A C99A -23.8(9) . .
O7A C89A C90A O8A 60.0(17) . .
O8A K2A O7A C89A 21.4(8) . .
O8A K2A O7A C00A 151.8(9) . .
O8A K2A O9A C92A -16.2(9) . .
O8A K2A O9A C93A 113.0(11) . .
O8A K2A O10A C94A -61.2(9) . .
O8A K2A O10A C95A 168.8(11) . .
O8A K2A O11A C96A -49.8(13) . .
O8A K2A O11A C97A 79.5(12) . .
O8A K2A O12A C98A -163.2(12) . .
O8A K2A O12A C99A -34.3(11) . .
O8A C91A C92A O9A -60.4(14) . .
O9A K2A O7A C89A 35.5(9) . .
O9A K2A O7A C00A 165.8(8) . .
O9A K2A O8A C90A -154.1(10) . .
O9A K2A O8A C91A -18.3(8) . .
O9A K2A O10A C94A -20.5(8) . .
O9A K2A O10A C95A -150.6(11) . .
O9A K2A O11A C96A 30.0(12) . .
O9A K2A O11A C97A 159.3(10) . .
O9A K2A O12A C98A -127(3) . .
O9A K2A O12A C99A 1(4) . .
O9A C93A C94A O10A -70.3(16) . .
O10A K2A O7A C89A 105.9(9) . .
O10A K2A O7A C00A -123.7(9) . .
O10A K2A O8A C90A -112.6(9) . .
O10A K2A O8A C91A 23.2(9) . .
O10A K2A O9A C92A -148.5(10) . .
O10A K2A O9A C93A -19.2(10) . .
O10A K2A O11A C96A 18.5(10) . .
O10A K2A O11A C97A 147.8(11) . .
O10A K2A O12A C98A -36.8(14) . .
O10A K2A O12A C99A 92.1(10) . .
O10A C95A C96A O11A 68(2) . .
O11A K2A O7A C89A 172.3(9) . .
O11A K2A O7A C00A -57.4(9) . .
O11A K2A O8A C90A -55.1(12) . .
O11A K2A O8A C91A 80.7(10) . .
O11A K2A O9A C92A -160.1(9) . .
O11A K2A O9A C93A -30.8(11) . .
O11A K2A O10A C94A 148.2(10) . .
O11A K2A O10A C95A 18.2(11) . .
O11A K2A O12A C98A -17.9(13) . .
O11A K2A O12A C99A 111.0(10) . .
O11A C97A C98A O12A -60(2) . .
O12A K2A O7A C89A -147.5(9) . .
O12A K2A O7A C00A -17.2(8) . .
O12A K2A O8A C90A 21.5(10) . .
O12A K2A O8A C91A 157.3(8) . .
O12A K2A O9A C92A -54(3) . .
O12A K2A O9A C93A 75(3) . .
O12A K2A O10A C94A 166.9(8) . .
O12A K2A O10A C95A 36.8(12) . .
O12A K2A O11A C96A -142.9(11) . .
O12A K2A O11A C97A -13.6(10) . .
O12A C99A C00A O7A -75.3(16) . .
C89A O7A C00A C99A -173.3(13) . .
C90A O8A C91A C92A -174.6(11) . .
C91A O8A C90A C89A -177.6(12) . .
C92A O9A C93A C94A -172.5(12) . .
C93A O9A C92A C91A -88.3(14) . .
C94A O10A C95A C96A 177.6(15) . .
C95A O10A C94A C93A -176.9(15) . .
C96A O11A C97A C98A 176.5(16) . .
C97A O11A C96A C95A -179.5(15) . .
C98A O12A C99A C00A -166.8(13) . .
C99A O12A C98A C97A -85(2) . .
C00A O7A C89A C90A 177.9(13) . .
C3S O1S C5S C6S -162.9(13) . .
C5S O1S C3S C4S 176(2) . .
C7S O2S C9S C10S 173.2(13) . .
C9S O2S C7S C8S 156(2) . .
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5519 36628 36546
2 0.4481 36649 36546
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6184(6)
2 0.3816(6)
