#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:01:02 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126516.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_7126516
loop_
_publ_author_name
'Wang, Zi-Chuan'
'Tkachenko, Nikolay V.'
'Qiao, Lei'
'Matito, Eduard'
'Muñoz-Castro, Alvaro'
'Boldyrev, Alexander I.'
'Sun, Zhong-Ming'
_publ_section_title
;
 All-metal σ-antiaromaticity in dimeric cluster anion
 {[CuGe₉Mes]₂}⁴.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6583
_journal_page_last               6586
_journal_paper_doi               10.1039/d0cc02525a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C18 H22 Cu2 Ge18, 3(C18 H36 K N2 O6), C18 H35 K N2 O6, 2(C3 H7 N O), C3 H7 N O0.907'
_chemical_formula_sum            'C99 H186 Cu2 Ge18 K4 N11 O27'
_chemical_formula_weight         3551.00
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc248ww6
_audit_creation_date             2020-03-23
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.0676(7)
_cell_angle_beta                 101.7388(7)
_cell_angle_gamma                105.5044(7)
_cell_formula_units_Z            2
_cell_length_a                   15.32218(12)
_cell_length_b                   19.01622(16)
_cell_length_c                   25.9169(2)
_cell_measurement_reflns_used    27909
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      73.3340
_cell_measurement_theta_min      2.7380
_cell_volume                     6911.00(11)
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78365
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.655
_diffrn_reflns_theta_min         2.690
_exptl_absorpt_coefficient_mu    6.224
_exptl_absorpt_correction_T_max  0.4710
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         26992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+18.4494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23725
_reflns_number_total             26992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02525a2.cif
_cod_data_source_block           wzc
_cod_depositor_comments          'Adding full bibliography for 7126516.cif.'
_cod_original_cell_volume        6910.99(10)
_cod_database_code               7126516
_shelx_shelxl_version_number     2014/7
_publ_section_exptl
;
Any special experimental details
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.455
_shelx_estimated_absorpt_t_min   0.400
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Ge3, Ge5
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Others
 Sof(C100)=Sof(H100)=1-FVAR(1)
 Sof(C98)=Sof(H98)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,H58B), C59(H59A,
 H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B),
 C81(H81B,H81A), C82(H82A,H82B), C84(H84A,H84B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C90(H90A,H90B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C40(H40), C57(H57), C83(H83), C86(H86), C98(H98), C100(H100)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C60(H60A,H60B,
 H60C), C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C85(H85A,H85B,H85C), C91(H91A,
 H91B,H91C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C),
 C99(H99A,H99B,H99C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge -0.14995(3) -0.01105(2) 0.29250(2) 0.01804(8) Uani 1 1 d . . . . .
Ge2 Ge -0.00495(3) 0.09414(2) 0.34564(2) 0.01909(9) Uani 1 1 d . . . . .
Ge3 Ge -0.22513(3) 0.08627(2) 0.27095(2) 0.02250(9) Uani 1 1 d . U . . .
Ge4 Ge -0.01537(3) -0.02074(2) 0.24991(2) 0.02110(9) Uani 1 1 d . . . . .
Ge5 Ge -0.19383(3) -0.02673(2) 0.19018(2) 0.02451(9) Uani 1 1 d . U . . .
Ge6 Ge 0.07294(3) 0.12414(2) 0.27262(2) 0.01904(9) Uani 1 1 d . . . . .
Ge7 Ge -0.06457(3) 0.18522(2) 0.29830(2) 0.01958(9) Uani 1 1 d . . . . .
Ge8 Ge -0.16420(3) 0.11725(2) 0.19239(2) 0.02404(9) Uani 1 1 d . . . . .
Ge9 Ge -0.04010(3) 0.04656(2) 0.17250(2) 0.02233(9) Uani 1 1 d . . . . .
Ge10 Ge -0.06549(3) 0.37278(2) 0.21878(2) 0.02104(9) Uani 1 1 d . . . . .
Ge11 Ge 0.07479(3) 0.31378(2) 0.19871(2) 0.01940(9) Uani 1 1 d . . . . .
Ge12 Ge 0.16921(3) 0.37565(2) 0.30657(2) 0.02368(9) Uani 1 1 d . . . . .
Ge13 Ge 0.03752(3) 0.44339(2) 0.32320(2) 0.02411(9) Uani 1 1 d . . . . .
Ge14 Ge 0.02297(3) 0.51642(2) 0.24862(2) 0.02258(9) Uani 1 1 d . . . . .
Ge15 Ge 0.02911(3) 0.41355(2) 0.15403(2) 0.02220(9) Uani 1 1 d . . . . .
Ge16 Ge 0.19845(3) 0.51907(2) 0.31702(2) 0.02438(9) Uani 1 1 d . . . . .
Ge17 Ge 0.23564(3) 0.41345(2) 0.23075(2) 0.02352(9) Uani 1 1 d . . . . .
Ge18 Ge 0.16930(3) 0.51718(2) 0.21696(2) 0.02109(9) Uani 1 1 d . . . . .
Cu1 Cu 0.00157(4) 0.19152(3) 0.21356(2) 0.02036(11) Uani 1 1 d . . . . .
Cu2 Cu 0.00193(4) 0.30511(3) 0.28054(2) 0.02296(11) Uani 1 1 d . . . . .
K21 K 0.17842(5) 1.32484(4) -0.09901(3) 0.02307(15) Uani 1 1 d . . . . .
K22 K 0.26161(5) 0.88045(4) 0.43879(3) 0.02119(15) Uani 1 1 d . . . . .
K23 K 0.40498(5) 1.13838(4) 0.10655(3) 0.02154(15) Uani 1 1 d . . . . .
K24 K 0.58643(6) 0.35269(5) 0.38761(3) 0.02881(17) Uani 1 1 d . . . . .
O1 O 0.39845(18) 0.91731(15) 0.54250(10) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.41005(17) 1.13701(14) -0.00171(10) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.18366(19) 1.45261(15) -0.13770(11) 0.0306(6) Uani 1 1 d . . . . .
O4 O 0.53897(18) 1.28183(14) 0.16043(11) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.19951(19) 1.46305(15) -0.02531(11) 0.0318(6) Uani 1 1 d . . . . .
O6 O 0.44242(17) 0.86246(15) 0.44561(10) 0.0279(6) Uani 1 1 d . . . . .
O7 O 0.28147(17) 0.99389(15) 0.37722(10) 0.0262(5) Uani 1 1 d . . . . .
O8 O 0.11797(18) 0.76702(14) 0.45545(10) 0.0268(6) Uani 1 1 d . . . . .
O9 O 0.15307(18) 0.75634(14) 0.35177(10) 0.0255(5) Uani 1 1 d . . . . .
O10 O 0.24160(18) 1.06529(17) 0.02301(11) 0.0323(6) Uani 1 1 d . . . . .
O11 O 0.01609(18) 1.23415(15) -0.07525(11) 0.0294(6) Uani 1 1 d . . . . .
O12 O 0.03173(17) 1.22350(14) -0.18255(10) 0.0256(5) Uani 1 1 d . . . . .
O13 O 0.31356(18) 1.28278(15) -0.03042(10) 0.0279(6) Uani 1 1 d . . . . .
O14 O 0.18987(18) 0.99824(14) 0.46229(10) 0.0259(5) Uani 1 1 d . . . . .
O15 O 0.7546(2) 0.39653(19) 0.46483(12) 0.0413(7) Uani 1 1 d . . . . .
O16 O 0.35359(18) 1.24587(15) 0.16718(11) 0.0289(6) Uani 1 1 d . . . . .
O17 O 0.5889(2) 0.3278(2) 0.49195(13) 0.0465(8) Uani 1 1 d . . . . .
O18 O 0.49640(17) 1.03153(14) 0.10042(10) 0.0228(5) Uani 1 1 d . . . . .
O19 O 0.33146(18) 1.29710(14) -0.13706(10) 0.0261(5) Uani 1 1 d . . . . .
O20 O 0.4394(2) 0.22109(18) 0.32727(13) 0.0417(7) Uani 1 1 d . . . . .
O21 O 0.5981(2) 0.44774(18) 0.31453(14) 0.0437(8) Uani 1 1 d . . . . .
O22 O 0.39457(18) 1.04628(14) 0.18488(10) 0.0262(5) Uani 1 1 d . . . . .
O23 O 0.6240(2) 0.24310(18) 0.31632(12) 0.0404(7) Uani 1 1 d . . . . .
O24 O 0.5074(2) 0.46889(18) 0.40387(13) 0.0399(7) Uani 1 1 d . . . . .
O25 O -0.2180(3) -0.3803(2) 0.43647(17) 0.0797(14) Uani 1 1 d . . . . .
O26 O 0.2452(2) 0.85990(18) 0.06210(12) 0.0471(8) Uani 1 1 d . . . . .
O27 O 0.5268(7) 1.4749(5) 0.0575(6) 0.058(4) Uiso 0.45(3) 1 d . . . A 1
O28 O 0.5445(7) 1.4713(5) 0.0834(6) 0.053(4) Uiso 0.46(2) 1 d . . . B 2
N1 N 0.1675(2) 0.8023(2) -0.02512(14) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.4466(3) 1.5394(2) 0.1011(2) 0.0652(14) Uani 1 1 d . . . . .
N3 N 0.1768(2) 1.32804(19) 0.01956(13) 0.0313(7) Uani 1 1 d . . . . .
N4 N 0.2273(2) 1.08612(18) 0.13440(13) 0.0264(7) Uani 1 1 d . . . . .
N5 N 0.1819(2) 1.31970(17) -0.21606(12) 0.0240(6) Uani 1 1 d . . . . .
N6 N 0.3273(2) 0.85513(18) 0.33765(12) 0.0245(6) Uani 1 1 d . . . . .
N7 N 0.2019(2) 0.90689(17) 0.54022(12) 0.0241(6) Uani 1 1 d . . . . .
N8 N 0.5898(2) 1.18064(16) 0.08082(12) 0.0199(6) Uani 1 1 d . . . . .
N9 N -0.1477(3) -0.3448(2) 0.52564(14) 0.0369(8) Uani 1 1 d . . . . .
N10 N 0.7578(3) 0.3932(2) 0.35100(15) 0.0400(9) Uani 1 1 d . . . . .
N11 N 0.4089(3) 0.3201(2) 0.41884(15) 0.0412(9) Uani 1 1 d . . . . .
C1 C -0.2124(2) -0.09699(18) 0.32081(13) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.2381(2) 0.60858(19) 0.19669(15) 0.0223(7) Uani 1 1 d . . . . .
C3 C -0.1591(2) -0.12666(19) 0.35760(14) 0.0194(7) Uani 1 1 d . . . . .
C4 C -0.3110(2) -0.12809(19) 0.30576(14) 0.0203(7) Uani 1 1 d . . . . .
C5 C 0.3972(3) 1.2905(2) -0.04734(16) 0.0305(8) Uani 1 1 d . . . . .
H5A H 0.4373 1.2667 -0.0262 0.037 Uiso 1 1 calc R U . . .
H5B H 0.4326 1.3445 -0.0407 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3352(3) 0.6437(2) 0.22047(16) 0.0268(8) Uani 1 1 d . . . . .
C7 C -0.3021(3) -0.2148(2) 0.36406(15) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.5119(3) 0.8964(2) 0.49582(15) 0.0298(8) Uani 1 1 d . . . . .
H8A H 0.5371 0.9512 0.4995 0.036 Uiso 1 1 calc R U . . .
H8B H 0.5644 0.8751 0.4967 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2424(3) 0.6996(2) 0.14134(15) 0.0246(7) Uani 1 1 d . . . . .
H9 H 0.2103 0.7187 0.1145 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3629(3) 0.9107(2) 0.58875(15) 0.0303(8) Uani 1 1 d . . . . .
H10A H 0.4138 0.9367 0.6224 0.036 Uiso 1 1 calc R U . . .
H10B H 0.3391 0.8569 0.5890 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1917(3) 0.63866(19) 0.15769(14) 0.0225(7) Uani 1 1 d . . . . .
C12 C -0.0537(2) -0.0969(2) 0.37538(15) 0.0229(7) Uani 1 1 d . . . . .
H12A H -0.0287 -0.1029 0.3435 0.034 Uiso 1 1 calc R U . . .
H12B H -0.0300 -0.1250 0.4002 0.034 Uiso 1 1 calc R U . . .
H12C H -0.0336 -0.0435 0.3940 0.034 Uiso 1 1 calc R U . . .
C13 C -0.2051(3) -0.1843(2) 0.37842(14) 0.0228(7) Uani 1 1 d . . . . .
H13 H -0.1688 -0.2034 0.4034 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2373(3) 1.0478(2) 0.17910(16) 0.0287(8) Uani 1 1 d . . . . .
H14A H 0.1745 1.0162 0.1792 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2638 1.0861 0.2141 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2104(3) 1.0580(2) 0.43604(15) 0.0273(8) Uani 1 1 d . . . . .
H15A H 0.2735 1.0939 0.4552 0.033 Uiso 1 1 calc R U . . .
H15B H 0.1638 1.0853 0.4370 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3127(3) 1.2667(2) -0.19405(16) 0.0308(8) Uani 1 1 d . . . . .
H16A H 0.2666 1.2156 -0.2048 0.037 Uiso 1 1 calc R U . . .
H16B H 0.3712 1.2632 -0.2034 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5771(3) 1.1973(2) 0.02706(15) 0.0239(7) Uani 1 1 d . . . . .
H17A H 0.6354 1.2005 0.0153 0.029 Uiso 1 1 calc R U . . .
H17B H 0.5672 1.2470 0.0300 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4090(3) 0.8282(3) 0.34883(16) 0.0327(9) Uani 1 1 d . . . . .
H18A H 0.4388 0.8307 0.3184 0.039 Uiso 1 1 calc R U . . .
H18B H 0.3869 0.7748 0.3500 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2506(3) 0.7976(2) 0.29468(14) 0.0269(8) Uani 1 1 d . . . . .
H19A H 0.2768 0.7789 0.2651 0.032 Uiso 1 1 calc R U . . .
H19B H 0.2046 0.8215 0.2793 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5947(3) 1.0723(2) 0.12155(15) 0.0245(7) Uani 1 1 d . . . . .
H20 H 0.6359 1.0721 0.1568 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0169(3) 1.2364(2) -0.23560(16) 0.0301(8) Uani 1 1 d . . . . .
H21A H -0.0069 1.2798 -0.2362 0.036 Uiso 1 1 calc R U . . .
H21B H -0.0304 1.1916 -0.2619 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2817(3) 0.9680(2) 0.32229(15) 0.0310(9) Uani 1 1 d . . . . .
H22A H 0.2982 1.0112 0.3058 0.037 Uiso 1 1 calc R U . . .
H22B H 0.2184 0.9342 0.3012 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4701(3) 0.8824(2) 0.54172(16) 0.0306(8) Uani 1 1 d . . . . .
H23A H 0.4431 0.8276 0.5374 0.037 Uiso 1 1 calc R U . . .
H23B H 0.5196 0.9032 0.5765 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3330(3) 1.0795(2) -0.04051(14) 0.0265(8) Uani 1 1 d . . . . .
H24A H 0.3402 1.0296 -0.0392 0.032 Uiso 1 1 calc R U . . .
H24B H 0.3325 1.0866 -0.0775 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1534(3) 1.0582(3) 0.03477(18) 0.0374(10) Uani 1 1 d . . . . .
H25A H 0.1027 1.0207 0.0048 0.045 Uiso 1 1 calc R U . . .
H25B H 0.1410 1.1071 0.0383 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3385(3) 0.7330(2) 0.16332(16) 0.0270(8) Uani 1 1 d . . . . .
C27 C -0.3736(2) -0.1003(2) 0.26700(16) 0.0267(8) Uani 1 1 d . . . . .
H27A H -0.3657 -0.0475 0.2825 0.040 Uiso 1 1 calc R U . . .
H27B H -0.4392 -0.1305 0.2609 0.040 Uiso 1 1 calc R U . . .
H27C H -0.3566 -0.1049 0.2324 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1550(3) 1.0337(2) 0.08711(16) 0.0323(9) Uani 1 1 d . . . . .
H28A H 0.0927 1.0273 0.0944 0.039 Uiso 1 1 calc R U . . .
H28B H 0.1653 0.9840 0.0825 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1582(3) 1.4540(3) 0.01848(17) 0.0375(10) Uani 1 1 d . . . . .
H29A H 0.0896 1.4291 0.0042 0.045 Uiso 1 1 calc R U . . .
H29B H 0.1689 1.5039 0.0424 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4249(3) 1.3104(2) 0.20338(16) 0.0298(8) Uani 1 1 d . . . . .
H30A H 0.4536 1.2966 0.2364 0.036 Uiso 1 1 calc R U . . .
H30B H 0.3969 1.3499 0.2145 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4956(2) 1.1392(2) -0.01575(14) 0.0238(7) Uani 1 1 d . . . . .
H31A H 0.4929 1.1519 -0.0514 0.029 Uiso 1 1 calc R U . . .
H31B H 0.5045 1.0891 -0.0189 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1629(3) 1.3875(2) -0.22877(16) 0.0300(8) Uani 1 1 d . . . . .
H32A H 0.0947 1.3797 -0.2352 0.036 Uiso 1 1 calc R U . . .
H32B H 0.1799 1.3940 -0.2629 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1786(3) 1.0230(2) 0.51494(16) 0.0327(9) Uani 1 1 d . . . . .
H33A H 0.1345 1.0527 0.5130 0.039 Uiso 1 1 calc R U . . .
H33B H 0.2398 1.0554 0.5398 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2740(3) 1.3182(2) -0.22350(16) 0.0315(9) Uani 1 1 d . . . . .
H34A H 0.3189 1.3699 -0.2102 0.038 Uiso 1 1 calc R U . . .
H34B H 0.2683 1.3016 -0.2628 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6937(3) 0.2685(3) 0.28883(18) 0.0425(11) Uani 1 1 d . . . . .
H35A H 0.6685 0.2913 0.2600 0.051 Uiso 1 1 calc R U . . .
H35B H 0.7111 0.2254 0.2716 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4987(3) 1.3395(2) 0.17533(17) 0.0290(8) Uani 1 1 d . . . . .
H36A H 0.4702 1.3538 0.1425 0.035 Uiso 1 1 calc R U . . .
H36B H 0.5479 1.3847 0.1999 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6250(2) 1.1155(2) 0.08134(15) 0.0240(7) Uani 1 1 d . . . . .
H37A H 0.6944 1.1334 0.0904 0.029 Uiso 1 1 calc R U . . .
H37B H 0.6018 1.0812 0.0446 0.029 Uiso 1 1 calc R U . . .
C38 C -0.0541(3) 1.1905(2) -0.17063(17) 0.0306(8) Uani 1 1 d . . . . .
H38A H -0.0929 1.1456 -0.2000 0.037 Uiso 1 1 calc R U . . .
H38B H -0.0896 1.2269 -0.1680 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1407(3) 0.9548(2) 0.53602(16) 0.0315(9) Uani 1 1 d . . . . .
H39A H 0.1318 0.9720 0.5723 0.038 Uiso 1 1 calc R U . . .
H39B H 0.0784 0.9243 0.5115 0.038 Uiso 1 1 calc R U . . .
C40 C -0.3537(2) -0.1863(2) 0.32753(14) 0.0233(7) Uani 1 1 d . . . . .
H40 H -0.4202 -0.2070 0.3169 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1997(3) 0.7314(2) 0.31358(15) 0.0271(8) Uani 1 1 d . . . . .
H41A H 0.1533 0.6930 0.2821 0.033 Uiso 1 1 calc R U . . .
H41B H 0.2451 0.7082 0.3306 0.033 Uiso 1 1 calc R U . . .
C42 C 0.1084(3) 1.2520(2) -0.25135(15) 0.0282(8) Uani 1 1 d . . . . .
H42A H 0.1314 1.2081 -0.2504 0.034 Uiso 1 1 calc R U . . .
H42B H 0.0968 1.2576 -0.2892 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3343(3) 1.3123(3) 0.02688(16) 0.0356(9) Uani 1 1 d . . . . .
H43A H 0.3642 1.3676 0.0360 0.043 Uiso 1 1 calc R U . . .
H43B H 0.3785 1.2901 0.0463 0.043 Uiso 1 1 calc R U . . .
C44 C 0.2799(3) 1.2180(2) 0.19190(18) 0.0347(9) Uani 1 1 d . . . . .
H44A H 0.2554 1.2590 0.2049 0.042 Uiso 1 1 calc R U . . .
H44B H 0.3050 1.1999 0.2236 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1503(3) 0.8342(2) 0.54802(15) 0.0288(8) Uani 1 1 d . . . . .
H45A H 0.1201 0.8434 0.5778 0.035 Uiso 1 1 calc R U . . .
H45B H 0.1956 0.8077 0.5595 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3923(3) 0.7961(2) 0.1428(2) 0.0401(10) Uani 1 1 d . . . . .
H46A H 0.4026 0.7753 0.1080 0.060 Uiso 1 1 calc R U . . .
H46B H 0.4531 0.8228 0.1693 0.060 Uiso 1 1 calc R U . . .
H46C H 0.3564 0.8311 0.1379 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6556(3) 1.2460(2) 0.12269(16) 0.0265(8) Uani 1 1 d . . . . .
H47A H 0.7115 1.2660 0.1097 0.032 Uiso 1 1 calc R U . . .
H47B H 0.6767 1.2291 0.1558 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4657(3) 0.9743(2) 0.12799(15) 0.0260(8) Uani 1 1 d . . . . .
H48A H 0.5094 0.9442 0.1301 0.031 Uiso 1 1 calc R U . . .
H48B H 0.4029 0.9402 0.1064 0.031 Uiso 1 1 calc R U . . .
C49 C 0.0388(3) 1.2149(2) -0.02465(17) 0.0355(9) Uani 1 1 d . . . . .
H49A H 0.0833 1.1856 -0.0256 0.043 Uiso 1 1 calc R U . . .
H49B H -0.0188 1.1832 -0.0182 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6153(3) 1.3089(2) 0.13771(16) 0.0279(8) Uani 1 1 d . . . . .
H50A H 0.6644 1.3521 0.1645 0.034 Uiso 1 1 calc R U . . .
H50B H 0.5929 1.3260 0.1050 0.034 Uiso 1 1 calc R U . . .
C51 C 0.3524(3) 0.9262(2) 0.32081(16) 0.0321(9) Uani 1 1 d . . . . .
H51A H 0.3594 0.9153 0.2834 0.039 Uiso 1 1 calc R U . . .
H51B H 0.4139 0.9591 0.3449 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2428(3) 1.0828(2) -0.02848(15) 0.0284(8) Uani 1 1 d . . . . .
H52A H 0.2373 1.1337 -0.0274 0.034 Uiso 1 1 calc R U . . .
H52B H 0.1892 1.0461 -0.0572 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2172(3) 1.5223(2) -0.09798(17) 0.0371(10) Uani 1 1 d . . . . .
H53A H 0.2031 1.5623 -0.1147 0.045 Uiso 1 1 calc R U . . .
H53B H 0.2862 1.5363 -0.0835 0.045 Uiso 1 1 calc R U . . .
C54 C 0.0758(3) 0.7836(2) 0.49807(16) 0.0305(8) Uani 1 1 d . . . . .
H54A H 0.0429 0.7364 0.5065 0.037 Uiso 1 1 calc R U . . .
H54B H 0.0291 0.8089 0.4866 0.037 Uiso 1 1 calc R U . . .
C55 C -0.0331(3) 1.1684(2) -0.11788(17) 0.0320(9) Uani 1 1 d . . . . .
H55A H -0.0924 1.1414 -0.1106 0.038 Uiso 1 1 calc R U . . .
H55B H 0.0055 1.1343 -0.1199 0.038 Uiso 1 1 calc R U . . .
C56 C 0.0976(3) 0.6940(2) 0.36656(15) 0.0309(9) Uani 1 1 d . . . . .
H56A H 0.1381 0.6662 0.3823 0.037 Uiso 1 1 calc R U . . .
H56B H 0.0501 0.6592 0.3338 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3837(3) 0.7049(2) 0.20311(16) 0.0290(8) Uani 1 1 d . . . . .
H57 H 0.4492 0.7279 0.2190 0.035 Uiso 1 1 calc R U . . .
C58 C 0.2073(3) 1.0266(2) 0.37856(16) 0.0284(8) Uani 1 1 d . . . . .
H58A H 0.1459 0.9878 0.3603 0.034 Uiso 1 1 calc R U . . .
H58B H 0.2147 1.0671 0.3589 0.034 Uiso 1 1 calc R U . . .
C59 C 0.0498(3) 0.7206(2) 0.40674(16) 0.0318(9) Uani 1 1 d . . . . .
H59A H 0.0106 0.7496 0.3914 0.038 Uiso 1 1 calc R U . . .
H59B H 0.0082 0.6769 0.4151 0.038 Uiso 1 1 calc R U . . .
C60 C -0.3505(3) -0.2765(2) 0.38784(19) 0.0375(10) Uani 1 1 d . . . . .
H60A H -0.3183 -0.3146 0.3871 0.056 Uiso 1 1 calc R U . . .
H60B H -0.4160 -0.2997 0.3664 0.056 Uiso 1 1 calc R U . . .
H60C H -0.3487 -0.2552 0.4255 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4730(3) 0.1615(2) 0.30993(18) 0.0392(10) Uani 1 1 d . . . . .
H61A H 0.4201 0.1192 0.2849 0.047 Uiso 1 1 calc R U . . .
H61B H 0.4981 0.1438 0.3418 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5474(3) 0.1838(3) 0.28202(19) 0.0446(11) Uani 1 1 d . . . . .
H62A H 0.5685 0.1401 0.2704 0.054 Uiso 1 1 calc R U . . .
H62B H 0.5219 0.1993 0.2492 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7575(4) 0.3646(3) 0.51040(19) 0.0471(12) Uani 1 1 d . . . . .
H63A H 0.8156 0.3931 0.5394 0.056 Uiso 1 1 calc R U . . .
H63B H 0.7564 0.3117 0.5000 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2999(3) 0.9991(2) 0.17423(15) 0.0268(8) Uani 1 1 d . . . . .
H64A H 0.2953 0.9672 0.2006 0.032 Uiso 1 1 calc R U . . .
H64B H 0.2797 0.9657 0.1372 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2843(3) 0.9451(2) 0.58707(15) 0.0293(8) Uani 1 1 d . . . . .
H65A H 0.2641 0.9440 0.6209 0.035 Uiso 1 1 calc R U . . .
H65B H 0.3089 0.9985 0.5862 0.035 Uiso 1 1 calc R U . . .
C66 C 0.1707(3) 1.5146(2) -0.05295(18) 0.0378(10) Uani 1 1 d . . . . .
H66A H 0.1879 1.5642 -0.0272 0.045 Uiso 1 1 calc R U . . .
H66B H 0.1016 1.4963 -0.0679 0.045 Uiso 1 1 calc R U . . .
C67 C 0.4821(3) 0.8720(3) 0.40122(16) 0.0340(9) Uani 1 1 d . . . . .
H67A H 0.5372 0.8536 0.4046 0.041 Uiso 1 1 calc R U . . .
H67B H 0.5033 0.9260 0.4013 0.041 Uiso 1 1 calc R U . . .
C68 C 0.3904(3) 0.6180(2) 0.26454(19) 0.0373(10) Uani 1 1 d . . . . .
H68A H 0.3665 0.6248 0.2968 0.056 Uiso 1 1 calc R U . . .
H68B H 0.4568 0.6479 0.2739 0.056 Uiso 1 1 calc R U . . .
H68C H 0.3836 0.5647 0.2516 0.056 Uiso 1 1 calc R U . . .
C69 C 0.0822(3) 1.2849(3) 0.02054(17) 0.0376(10) Uani 1 1 d . . . . .
H69A H 0.0412 1.3172 0.0179 0.045 Uiso 1 1 calc R U . . .
H69B H 0.0857 1.2708 0.0558 0.045 Uiso 1 1 calc R U . . .
C70 C 0.3731(3) 1.2535(2) -0.10689(16) 0.0306(8) Uani 1 1 d . . . . .
H70A H 0.4306 1.2499 -0.1174 0.037 Uiso 1 1 calc R U . . .
H70B H 0.3288 1.2020 -0.1146 0.037 Uiso 1 1 calc R U . . .
C71 C 0.8348(3) 0.4400(3) 0.39994(19) 0.0436(11) Uani 1 1 d . . . . .
H71A H 0.8256 0.4895 0.4108 0.052 Uiso 1 1 calc R U . . .
H71B H 0.8955 0.4488 0.3904 0.052 Uiso 1 1 calc R U . . .
C72 C 0.8392(3) 0.4042(3) 0.4475(2) 0.0474(12) Uani 1 1 d . . . . .
H72A H 0.8470 0.3541 0.4369 0.057 Uiso 1 1 calc R U . . .
H72B H 0.8940 0.4358 0.4779 0.057 Uiso 1 1 calc R U . . .
C73 C 0.2027(3) 1.1551(2) 0.15176(18) 0.0331(9) Uani 1 1 d . . . . .
H73A H 0.1488 1.1419 0.1678 0.040 Uiso 1 1 calc R U . . .
H73B H 0.1819 1.1731 0.1192 0.040 Uiso 1 1 calc R U . . .
C74 C 0.4605(3) 1.0051(2) 0.18452(15) 0.0274(8) Uani 1 1 d . . . . .
H74A H 0.4421 0.9629 0.2018 0.033 Uiso 1 1 calc R U . . .
H74B H 0.5235 1.0386 0.2063 0.033 Uiso 1 1 calc R U . . .
C75 C 0.5375(3) 0.5242(3) 0.37490(19) 0.0395(10) Uani 1 1 d . . . . .
H75A H 0.6015 0.5574 0.3951 0.047 Uiso 1 1 calc R U . . .
H75B H 0.4954 0.5556 0.3735 0.047 Uiso 1 1 calc R U . . .
C76 C 0.2451(3) 1.2940(3) 0.04421(16) 0.0361(9) Uani 1 1 d . . . . .
H76A H 0.2159 1.2387 0.0345 0.043 Uiso 1 1 calc R U . . .
H76B H 0.2604 1.3115 0.0842 0.043 Uiso 1 1 calc R U . . .
C77 C 0.0873(3) 0.6064(2) 0.13194(16) 0.0275(8) Uani 1 1 d . . . . .
H77A H 0.0724 0.5548 0.1107 0.041 Uiso 1 1 calc R U . . .
H77B H 0.0679 0.6372 0.1080 0.041 Uiso 1 1 calc R U . . .
H77C H 0.0538 0.6065 0.1604 0.041 Uiso 1 1 calc R U . . .
C78 C 0.2150(3) 1.4588(2) -0.18517(17) 0.0335(9) Uani 1 1 d . . . . .
H78A H 0.2834 1.4666 -0.1771 0.040 Uiso 1 1 calc R U . . .
H78B H 0.2030 1.5025 -0.1977 0.040 Uiso 1 1 calc R U . . .
C79 C 0.3846(3) 0.3912(3) 0.4312(2) 0.0432(11) Uani 1 1 d . . . . .
H79A H 0.4186 0.4197 0.4690 0.052 Uiso 1 1 calc R U . . .
H79B H 0.3164 0.3789 0.4280 0.052 Uiso 1 1 calc R U . . .
C80 C 0.2014(3) 1.4069(3) 0.05028(16) 0.0366(10) Uani 1 1 d . . . . .
H80A H 0.2705 1.4297 0.0610 0.044 Uiso 1 1 calc R U . . .
H80B H 0.1802 1.4076 0.0839 0.044 Uiso 1 1 calc R U . . .
C81 C 0.4109(3) 0.4396(3) 0.3921(2) 0.0453(11) Uani 1 1 d . . . . .
H81B H 0.3856 0.4088 0.3542 0.054 Uiso 1 1 calc R U . . .
H81A H 0.3832 0.4811 0.3957 0.054 Uiso 1 1 calc R U . . .
C82 C 0.3346(3) 0.2640(3) 0.3729(2) 0.0432(11) Uani 1 1 d . . . . .
H82A H 0.3170 0.2894 0.3441 0.052 Uiso 1 1 calc R U . . .
H82B H 0.2783 0.2447 0.3858 0.052 Uiso 1 1 calc R U . . .
C83 C -0.1801(4) -0.3336(3) 0.4788(2) 0.0545(13) Uani 1 1 d . . . . .
H83 H -0.1733 -0.2828 0.4775 0.065 Uiso 1 1 calc R U . . .
C84 C 0.5383(3) 0.4920(3) 0.31906(18) 0.0391(10) Uani 1 1 d . . . . .
H84A H 0.4735 0.4607 0.2986 0.047 Uiso 1 1 calc R U . . .
H84B H 0.5571 0.5338 0.3014 0.047 Uiso 1 1 calc R U . . .
C85 C 0.1193(4) 0.7952(4) -0.07770(19) 0.0676(19) Uani 1 1 d . . . . .
H85A H 0.0521 0.7707 -0.0826 0.101 Uiso 1 1 calc R U . . .
H85B H 0.1425 0.7646 -0.1029 0.101 Uiso 1 1 calc R U . . .
H85C H 0.1288 0.8451 -0.0851 0.101 Uiso 1 1 calc R U . . .
C86 C 0.2118(4) 0.8560(4) 0.0157(2) 0.0619(16) Uani 1 1 d . . . . .
H86 H 0.2206 0.9039 0.0076 0.074 Uiso 1 1 calc R U . . .
C87 C 0.7786(3) 0.3255(3) 0.3289(2) 0.0435(11) Uani 1 1 d . . . . .
H87A H 0.8007 0.3034 0.3589 0.052 Uiso 1 1 calc R U . . .
H87B H 0.8296 0.3389 0.3108 0.052 Uiso 1 1 calc R U . . .
C88 C 0.6919(3) 0.4890(3) 0.3203(2) 0.0429(11) Uani 1 1 d . . . . .
H88A H 0.7184 0.5230 0.3571 0.051 Uiso 1 1 calc R U . . .
H88B H 0.6943 0.5203 0.2936 0.051 Uiso 1 1 calc R U . . .
C89 C 0.3631(3) 0.1988(3) 0.3491(2) 0.0463(11) Uani 1 1 d . . . . .
H89A H 0.3799 0.1726 0.3776 0.056 Uiso 1 1 calc R U . . .
H89B H 0.3093 0.1627 0.3202 0.056 Uiso 1 1 calc R U . . .
C90 C 0.7500(3) 0.4380(3) 0.3118(2) 0.0441(11) Uani 1 1 d . . . . .
H90A H 0.7224 0.4038 0.2751 0.053 Uiso 1 1 calc R U . . .
H90B H 0.8139 0.4690 0.3130 0.053 Uiso 1 1 calc R U . . .
C91 C 0.1617(4) 0.7237(3) -0.0131(2) 0.0618(15) Uani 1 1 d . . . . .
H91A H 0.1225 0.7142 0.0120 0.093 Uiso 1 1 calc R U . . .
H91B H 0.2250 0.7230 0.0034 0.093 Uiso 1 1 calc R U . . .
H91C H 0.1342 0.6845 -0.0471 0.093 Uiso 1 1 calc R U . . .
C92 C -0.0977(4) -0.2854(3) 0.5735(2) 0.0643(16) Uani 1 1 d . . . . .
H92A H -0.0335 -0.2868 0.5856 0.096 Uiso 1 1 calc R U . . .
H92B H -0.1296 -0.2920 0.6023 0.096 Uiso 1 1 calc R U . . .
H92C H -0.0960 -0.2368 0.5651 0.096 Uiso 1 1 calc R U . . .
C93 C 0.4173(4) 0.2891(4) 0.4667(2) 0.0552(14) Uani 1 1 d . . . . .
H93A H 0.4164 0.2363 0.4559 0.066 Uiso 1 1 calc R U . . .
H93B H 0.3625 0.2891 0.4814 0.066 Uiso 1 1 calc R U . . .
C94 C 0.6716(4) 0.3686(3) 0.5303(2) 0.0556(14) Uani 1 1 d . . . . .
H94A H 0.6737 0.3492 0.5634 0.067 Uiso 1 1 calc R U . . .
H94B H 0.6736 0.4218 0.5401 0.067 Uiso 1 1 calc R U . . .
C95 C 0.5089(4) 0.3347(4) 0.5118(2) 0.0648(18) Uani 1 1 d . . . . .
H95A H 0.5123 0.3883 0.5214 0.078 Uiso 1 1 calc R U . . .
H95B H 0.5092 0.3151 0.5448 0.078 Uiso 1 1 calc R U . . .
C96 C 0.3880(5) 1.5866(3) 0.0873(3) 0.0715(18) Uani 1 1 d . . . . .
H96A H 0.4246 1.6398 0.1029 0.107 Uiso 1 1 calc R U . . .
H96B H 0.3332 1.5741 0.1020 0.107 Uiso 1 1 calc R U . . .
H96C H 0.3669 1.5776 0.0477 0.107 Uiso 1 1 calc R U . . .
C97 C -0.1541(5) -0.4210(3) 0.5322(3) 0.0724(18) Uani 1 1 d . . . . .
H97A H -0.2040 -0.4579 0.5023 0.109 Uiso 1 1 calc R U . . .
H97B H -0.1683 -0.4259 0.5669 0.109 Uiso 1 1 calc R U . . .
H97C H -0.0941 -0.4300 0.5319 0.109 Uiso 1 1 calc R U . . .
C98 C 0.4733(9) 1.5116(5) 0.0536(7) 0.053(3) Uiso 0.61(4) 1 d . . P A 1
H98 H 0.4495 1.5217 0.0198 0.064 Uiso 0.61(4) 1 calc R U P A 1
C99 C 0.4673(5) 1.5319(4) 0.1567(3) 0.086(2) Uani 1 1 d . . . . .
H99A H 0.4947 1.5820 0.1816 0.129 Uiso 1 1 calc R U . . .
H99B H 0.5119 1.5035 0.1615 0.129 Uiso 1 1 calc R U . . .
H99C H 0.4092 1.5052 0.1646 0.129 Uiso 1 1 calc R U . . .
C100 C 0.4958(10) 1.5088(7) 0.0755(8) 0.033(5) Uiso 0.39(4) 1 d . . P B 2
H100 H 0.4916 1.5194 0.0408 0.040 Uiso 0.39(4) 1 calc R U P A 2
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge2 Ge1 Ge3 88.030(18) . . ?
Ge2 Ge1 Ge4 71.323(16) . . ?
Ge2 Ge1 Ge5 116.330(19) . . ?
Ge3 Ge1 Ge4 116.424(19) . . ?
Ge3 Ge1 Ge5 71.028(17) . . ?
Ge5 Ge1 Ge4 66.993(17) . . ?
C1 Ge1 Ge2 124.48(10) . . ?
C1 Ge1 Ge3 122.52(10) . . ?
C1 Ge1 Ge4 118.48(10) . . ?
C1 Ge1 Ge5 117.18(10) . . ?
Ge1 Ge2 Ge6 101.569(18) . . ?
Ge1 Ge2 Ge7 90.251(18) . . ?
Ge6 Ge2 Ge7 67.387(16) . . ?
Ge1 Ge3 Ge5 54.994(15) . . ?
Ge1 Ge3 Ge7 90.139(18) . . ?
Ge7 Ge3 Ge5 99.592(18) . . ?
Ge8 Ge3 Ge1 101.17(2) . . ?
Ge8 Ge3 Ge5 57.454(16) . . ?
Ge8 Ge3 Ge7 65.977(16) . . ?
Ge1 Ge4 Ge5 56.176(14) . . ?
Ge1 Ge4 Ge6 96.734(18) . . ?
Ge1 Ge4 Ge9 102.336(19) . . ?
Ge6 Ge4 Ge5 100.591(18) . . ?
Ge9 Ge4 Ge5 56.685(15) . . ?
Ge9 Ge4 Ge6 62.919(15) . . ?
Ge1 Ge5 Ge3 53.978(14) . . ?
Ge1 Ge5 Ge4 56.831(14) . . ?
Ge1 Ge5 Ge8 96.670(19) . . ?
Ge1 Ge5 Ge9 103.128(19) . . ?
Ge4 Ge5 Ge3 97.076(17) . . ?
Ge8 Ge5 Ge3 53.013(15) . . ?
Ge8 Ge5 Ge4 99.989(17) . . ?
Ge9 Ge5 Ge3 102.662(18) . . ?
Ge9 Ge5 Ge4 56.993(15) . . ?
Ge9 Ge5 Ge8 62.013(16) . . ?
Ge2 Ge6 Ge4 70.258(16) . . ?
Ge2 Ge6 Ge7 57.012(14) . . ?
Ge2 Ge6 Ge9 111.314(18) . . ?
Ge4 Ge6 Ge7 101.797(17) . . ?
Ge4 Ge6 Ge9 57.745(15) . . ?
Ge9 Ge6 Ge7 91.987(17) . . ?
Cu1 Ge6 Ge2 115.33(2) . . ?
Cu1 Ge6 Ge4 114.49(2) . . ?
Cu1 Ge6 Ge7 59.242(17) . . ?
Cu1 Ge6 Ge9 61.003(17) . . ?
Ge2 Ge7 Ge6 55.601(14) . . ?
Ge2 Ge7 Ge8 111.659(19) . . ?
Ge2 Ge7 Cu1 108.20(2) . . ?
Ge3 Ge7 Ge2 86.470(17) . . ?
Ge3 Ge7 Ge6 111.647(19) . . ?
Ge3 Ge7 Ge8 56.383(15) . . ?
Ge3 Ge7 Cu1 109.73(2) . . ?
Ge8 Ge7 Ge6 85.315(16) . . ?
Cu1 Ge7 Ge6 53.412(15) . . ?
Cu1 Ge7 Ge8 54.357(16) . . ?
Cu2 Ge7 Ge2 136.97(2) . . ?
Cu2 Ge7 Ge3 136.37(2) . . ?
Cu2 Ge7 Ge6 95.60(2) . . ?
Cu2 Ge7 Ge8 94.71(2) . . ?
Cu2 Ge7 Cu1 60.296(19) . . ?
Ge3 Ge8 Ge5 69.533(17) . . ?
Ge3 Ge8 Ge7 57.640(15) . . ?
Ge3 Ge8 Ge9 112.10(2) . . ?
Ge5 Ge8 Ge7 102.077(18) . . ?
Ge5 Ge8 Ge9 57.701(16) . . ?
Ge9 Ge8 Ge7 93.873(17) . . ?
Cu1 Ge8 Ge3 116.44(2) . . ?
Cu1 Ge8 Ge5 114.34(2) . . ?
Cu1 Ge8 Ge7 59.950(17) . . ?
Cu1 Ge8 Ge9 61.331(17) . . ?
Ge4 Ge9 Ge6 59.336(15) . . ?
Ge4 Ge9 Ge8 105.178(18) . . ?
Ge4 Ge9 Cu1 109.70(2) . . ?
Ge5 Ge9 Ge4 66.322(16) . . ?
Ge5 Ge9 Ge6 104.745(18) . . ?
Ge5 Ge9 Ge8 60.286(16) . . ?
Ge5 Ge9 Cu1 110.79(2) . . ?
Ge8 Ge9 Ge6 88.162(17) . . ?
Cu1 Ge9 Ge6 54.232(16) . . ?
Cu1 Ge9 Ge8 54.871(17) . . ?
Ge13 Ge10 Ge11 91.390(17) . . ?
Ge14 Ge10 Ge11 102.110(18) . . ?
Ge14 Ge10 Ge13 57.743(15) . . ?
Ge15 Ge10 Ge11 57.706(15) . . ?
Ge15 Ge10 Ge13 109.414(19) . . ?
Ge15 Ge10 Ge14 68.741(17) . . ?
Cu2 Ge10 Ge11 59.234(17) . . ?
Cu2 Ge10 Ge13 58.054(17) . . ?
Cu2 Ge10 Ge14 111.68(2) . . ?
Cu2 Ge10 Ge15 114.95(2) . . ?
Ge12 Ge11 Ge10 87.590(17) . . ?
Ge15 Ge11 Ge10 56.233(15) . . ?
Ge15 Ge11 Ge12 110.559(18) . . ?
Ge15 Ge11 Cu2 108.81(2) . . ?
Ge17 Ge11 Ge10 111.809(19) . . ?
Ge17 Ge11 Ge12 56.530(15) . . ?
Ge17 Ge11 Ge15 82.770(18) . . ?
Ge17 Ge11 Cu2 109.26(2) . . ?
Cu1 Ge11 Ge10 94.878(19) . . ?
Cu1 Ge11 Ge12 93.84(2) . . ?
Cu1 Ge11 Ge15 139.57(2) . . ?
Cu1 Ge11 Ge17 137.31(2) . . ?
Cu1 Ge11 Cu2 60.058(19) . . ?
Cu2 Ge11 Ge10 54.341(16) . . ?
Cu2 Ge11 Ge12 54.190(17) . . ?
Ge13 Ge12 Ge11 91.833(17) . . ?
Ge16 Ge12 Ge11 103.705(18) . . ?
Ge16 Ge12 Ge13 57.177(16) . . ?
Ge17 Ge12 Ge11 57.528(15) . . ?
Ge17 Ge12 Ge13 110.835(19) . . ?
Ge17 Ge12 Ge16 71.432(17) . . ?
Cu2 Ge12 Ge11 59.677(17) . . ?
Cu2 Ge12 Ge13 58.241(18) . . ?
Cu2 Ge12 Ge16 111.95(2) . . ?
Cu2 Ge12 Ge17 115.56(2) . . ?
Ge12 Ge13 Ge10 88.815(17) . . ?
Ge14 Ge13 Ge10 58.483(15) . . ?
Ge14 Ge13 Ge12 104.706(19) . . ?
Ge16 Ge13 Ge10 106.206(19) . . ?
Ge16 Ge13 Ge12 58.769(16) . . ?
Ge16 Ge13 Ge14 68.460(17) . . ?
Cu2 Ge13 Ge10 55.502(17) . . ?
Cu2 Ge13 Ge12 55.135(17) . . ?
Cu2 Ge13 Ge14 110.01(2) . . ?
Cu2 Ge13 Ge16 110.54(2) . . ?
Ge10 Ge14 Ge15 54.384(14) . . ?
Ge10 Ge14 Ge16 100.802(18) . . ?
Ge13 Ge14 Ge10 63.774(16) . . ?
Ge13 Ge14 Ge15 103.255(18) . . ?
Ge13 Ge14 Ge16 55.376(15) . . ?
Ge16 Ge14 Ge15 95.855(17) . . ?
Ge18 Ge14 Ge10 99.294(18) . . ?
Ge18 Ge14 Ge13 101.673(19) . . ?
Ge18 Ge14 Ge15 54.825(15) . . ?
Ge18 Ge14 Ge16 55.220(15) . . ?
Ge10 Ge15 Ge11 66.061(16) . . ?
Ge10 Ge15 Ge14 56.875(15) . . ?
Ge11 Ge15 Ge14 99.806(17) . . ?
Ge18 Ge15 Ge10 101.854(19) . . ?
Ge18 Ge15 Ge11 91.976(18) . . ?
Ge18 Ge15 Ge14 55.409(15) . . ?
Ge12 Ge16 Ge14 99.995(18) . . ?
Ge13 Ge16 Ge12 64.054(17) . . ?
Ge13 Ge16 Ge14 56.164(16) . . ?
Ge18 Ge16 Ge12 97.231(19) . . ?
Ge18 Ge16 Ge13 102.466(19) . . ?
Ge18 Ge16 Ge14 55.365(15) . . ?
Ge12 Ge17 Ge11 65.942(16) . . ?
Ge18 Ge17 Ge11 93.028(19) . . ?
Ge18 Ge17 Ge12 100.41(2) . . ?
Ge15 Ge18 Ge14 69.767(17) . . ?
Ge15 Ge18 Ge16 116.22(2) . . ?
Ge16 Ge18 Ge14 69.416(17) . . ?
Ge17 Ge18 Ge14 116.86(2) . . ?
Ge17 Ge18 Ge15 84.720(18) . . ?
Ge17 Ge18 Ge16 72.892(18) . . ?
C2 Ge18 Ge14 118.86(10) . . ?
C2 Ge18 Ge15 124.52(11) . . ?
C2 Ge18 Ge16 117.61(11) . . ?
C2 Ge18 Ge17 123.14(11) . . ?
Ge6 Cu1 Ge7 67.346(18) . . ?
Ge6 Cu1 Ge8 100.60(2) . . ?
Ge6 Cu1 Ge9 64.765(18) . . ?
Ge6 Cu1 Cu2 102.32(2) . . ?
Ge7 Cu1 Ge9 98.61(2) . . ?
Ge8 Cu1 Ge7 65.693(18) . . ?
Ge8 Cu1 Ge9 63.798(18) . . ?
Ge8 Cu1 Cu2 99.47(2) . . ?
Ge11 Cu1 Ge6 127.56(2) . . ?
Ge11 Cu1 Ge7 119.05(2) . . ?
Ge11 Cu1 Ge8 130.53(3) . . ?
Ge11 Cu1 Ge9 142.34(2) . . ?
Ge11 Cu1 Cu2 63.310(19) . . ?
Cu2 Cu1 Ge7 55.790(18) . . ?
Cu2 Cu1 Ge9 154.31(3) . . ?
Ge7 Cu2 Ge10 131.02(3) . . ?
Ge7 Cu2 Ge11 120.49(2) . . ?
Ge7 Cu2 Ge12 125.10(3) . . ?
Ge7 Cu2 Ge13 139.00(3) . . ?
Ge7 Cu2 Cu1 63.91(2) . . ?
Ge10 Cu2 Ge11 66.425(18) . . ?
Ge10 Cu2 Ge13 66.444(19) . . ?
Ge10 Cu2 Cu1 100.88(2) . . ?
Ge12 Cu2 Ge10 102.62(2) . . ?
Ge12 Cu2 Ge11 66.133(18) . . ?
Ge12 Cu2 Ge13 66.624(19) . . ?
Ge12 Cu2 Cu1 99.65(2) . . ?
Ge13 Cu2 Ge11 100.37(2) . . ?
Cu1 Cu2 Ge11 56.632(18) . . ?
Cu1 Cu2 Ge13 156.99(3) . . ?
O3 K21 O5 60.48(8) . . ?
O3 K21 O11 123.85(8) . . ?
O3 K21 O12 97.71(8) . . ?
O3 K21 O13 133.47(8) . . ?
O3 K21 O19 95.76(8) . . ?
O3 K21 N3 120.11(9) . . ?
O3 K21 N5 60.74(8) . . ?
O5 K21 O11 97.30(8) . . ?
O5 K21 N3 59.88(9) . . ?
O5 K21 N5 120.92(8) . . ?
O11 K21 N3 60.36(8) . . ?
O11 K21 N5 119.77(8) . . ?
O12 K21 O5 134.08(8) . . ?
O12 K21 O11 59.82(8) . . ?
O12 K21 O13 123.77(8) . . ?
O12 K21 O19 98.54(8) . . ?
O12 K21 N3 119.86(9) . . ?
O12 K21 N5 60.16(8) . . ?
O13 K21 O5 96.35(8) . . ?
O13 K21 O11 97.02(8) . . ?
O13 K21 O19 61.01(8) . . ?
O13 K21 N3 59.10(9) . . ?
O13 K21 N5 119.98(8) . . ?
O19 K21 O5 121.95(8) . . ?
O19 K21 O11 135.30(8) . . ?
O19 K21 N3 119.65(9) . . ?
O19 K21 N5 59.49(8) . . ?
N5 K21 N3 179.00(9) . . ?
O1 K22 N6 118.00(8) . . ?
O1 K22 N7 60.57(8) . . ?
O6 K22 O1 58.92(7) . . ?
O6 K22 O7 97.11(8) . . ?
O6 K22 N6 60.37(8) . . ?
O6 K22 N7 118.29(8) . . ?
O7 K22 O1 116.35(8) . . ?
O7 K22 N6 60.62(8) . . ?
O7 K22 N7 119.52(8) . . ?
O8 K22 O1 99.68(8) . . ?
O8 K22 O6 119.64(8) . . ?
O8 K22 O7 138.60(8) . . ?
O8 K22 O9 60.45(7) . . ?
O8 K22 N6 120.14(8) . . ?
O8 K22 N7 60.84(8) . . ?
O9 K22 O1 140.73(8) . . ?
O9 K22 O6 99.54(8) . . ?
O9 K22 O7 97.45(8) . . ?
O9 K22 N6 60.99(8) . . ?
O9 K22 N7 120.20(8) . . ?
O14 K22 O1 96.67(8) . . ?
O14 K22 O6 137.03(8) . . ?
O14 K22 O7 60.26(7) . . ?
O14 K22 O8 97.65(8) . . ?
O14 K22 O9 118.18(8) . . ?
O14 K22 N6 119.93(8) . . ?
O14 K22 N7 60.50(8) . . ?
N7 K22 N6 178.55(9) . . ?
O2 K23 O4 99.88(8) . . ?
O2 K23 O22 143.72(8) . . ?
O2 K23 N4 121.17(8) . . ?
O2 K23 N8 60.79(7) . . ?
O2 K23 C20 88.50(8) . . ?
O4 K23 O22 107.85(8) . . ?
O4 K23 N4 121.87(9) . . ?
O4 K23 N8 60.56(8) . . ?
O4 K23 C20 85.39(8) . . ?
O10 K23 O2 60.72(7) . . ?
O10 K23 O4 143.46(8) . . ?
O10 K23 O22 104.29(8) . . ?
O10 K23 N4 61.16(9) . . ?
O10 K23 N8 119.81(8) . . ?
O10 K23 C20 121.67(9) . . ?
O16 K23 O2 121.50(8) . . ?
O16 K23 O4 59.81(8) . . ?
O16 K23 O10 102.00(9) . . ?
O16 K23 O18 150.13(8) . . ?
O16 K23 O22 92.98(8) . . ?
O16 K23 N4 63.85(9) . . ?
O16 K23 N8 119.45(8) . . ?
O16 K23 C20 135.79(9) . . ?
O18 K23 O2 86.58(7) . . ?
O18 K23 O4 108.97(8) . . ?
O18 K23 O10 100.86(8) . . ?
O18 K23 O22 62.75(7) . . ?
O18 K23 N4 112.49(8) . . ?
O18 K23 N8 62.87(8) . . ?
O18 K23 C20 23.67(8) . . ?
O22 K23 N4 61.53(8) . . ?
O22 K23 N8 114.14(8) . . ?
O22 K23 C20 71.28(8) . . ?
N4 K23 N8 175.23(9) . . ?
N4 K23 C20 130.42(9) . . ?
N8 K23 C20 44.83(8) . . ?
O15 K24 O17 60.80(9) . . ?
O15 K24 O20 140.33(10) . . ?
O15 K24 O21 109.10(10) . . ?
O15 K24 O23 96.82(10) . . ?
O15 K24 O24 107.06(10) . . ?
O15 K24 N10 62.62(10) . . ?
O15 K24 N11 120.59(10) . . ?
O15 K24 C81 124.14(11) . . ?
O17 K24 O20 97.83(10) . . ?
O17 K24 O21 151.96(11) . . ?
O17 K24 N10 122.08(10) . . ?
O17 K24 N11 61.95(10) . . ?
O17 K24 C81 91.27(11) . . ?
O20 K24 O21 103.74(10) . . ?
O20 K24 N10 118.48(11) . . ?
O20 K24 N11 61.84(10) . . ?
O20 K24 C81 86.35(11) . . ?
O21 K24 N10 61.57(10) . . ?
O21 K24 N11 113.62(10) . . ?
O21 K24 C81 72.68(11) . . ?
O23 K24 O17 115.25(10) . . ?
O23 K24 O20 60.41(9) . . ?
O23 K24 O21 91.15(10) . . ?
O23 K24 O24 149.33(10) . . ?
O23 K24 N10 60.71(10) . . ?
O23 K24 N11 120.91(11) . . ?
O23 K24 C81 138.79(11) . . ?
O24 K24 O17 93.45(10) . . ?
O24 K24 O20 107.26(10) . . ?
O24 K24 O21 63.26(9) . . ?
O24 K24 N10 113.95(10) . . ?
O24 K24 N11 62.14(10) . . ?
O24 K24 C81 21.56(10) . . ?
N10 K24 N11 175.18(11) . . ?
N10 K24 C81 131.43(12) . . ?
N11 K24 C81 44.07(11) . . ?
C10 O1 K22 116.8(2) . . ?
C10 O1 C23 111.0(3) . . ?
C23 O1 K22 113.9(2) . . ?
C24 O2 K23 113.0(2) . . ?
C31 O2 K23 118.34(19) . . ?
C31 O2 C24 110.5(3) . . ?
C53 O3 K21 116.3(2) . . ?
C78 O3 K21 118.9(2) . . ?
C78 O3 C53 112.0(3) . . ?
C36 O4 K23 114.3(2) . . ?
C50 O4 K23 118.1(2) . . ?
C50 O4 C36 110.9(3) . . ?
C29 O5 K21 114.3(2) . . ?
C66 O5 K21 111.8(2) . . ?
C66 O5 C29 112.2(3) . . ?
C8 O6 K22 117.4(2) . . ?
C8 O6 C67 110.7(3) . . ?
C67 O6 K22 117.8(2) . . ?
C22 O7 K22 115.0(2) . . ?
C22 O7 C58 109.5(3) . . ?
C58 O7 K22 108.8(2) . . ?
C54 O8 K22 119.7(2) . . ?
C54 O8 C59 111.8(3) . . ?
C59 O8 K22 114.4(2) . . ?
C41 O9 K22 116.8(2) . . ?
C41 O9 C56 110.4(3) . . ?
C56 O9 K22 115.3(2) . . ?
C25 O10 K23 118.7(2) . . ?
C25 O10 C52 112.3(3) . . ?
C52 O10 K23 115.8(2) . . ?
C49 O11 K21 112.2(2) . . ?
C49 O11 C55 110.7(3) . . ?
C55 O11 K21 111.7(2) . . ?
C21 O12 K21 119.6(2) . . ?
C38 O12 K21 118.4(2) . . ?
C38 O12 C21 111.8(3) . . ?
C5 O13 K21 113.0(2) . . ?
C5 O13 C43 110.8(3) . . ?
C43 O13 K21 118.0(2) . . ?
C15 O14 K22 118.6(2) . . ?
C15 O14 C33 112.1(3) . . ?
C33 O14 K22 121.4(2) . . ?
C63 O15 K24 117.3(3) . . ?
C63 O15 C72 111.3(4) . . ?
C72 O15 K24 118.8(3) . . ?
C30 O16 K23 119.2(2) . . ?
C30 O16 C44 111.0(3) . . ?
C44 O16 K23 115.5(2) . . ?
C94 O17 K24 113.3(3) . . ?
C94 O17 C95 110.9(4) . . ?
C95 O17 K24 115.7(3) . . ?
C20 O18 K23 105.85(19) . . ?
C48 O18 K23 113.8(2) . . ?
C48 O18 C20 112.5(3) . . ?
C16 O19 K21 116.5(2) . . ?
C70 O19 K21 111.0(2) . . ?
C70 O19 C16 110.9(3) . . ?
C61 O20 K24 112.1(2) . . ?
C89 O20 K24 117.0(3) . . ?
C89 O20 C61 112.7(4) . . ?
C84 O21 K24 110.8(2) . . ?
C88 O21 K24 110.9(3) . . ?
C88 O21 C84 114.3(4) . . ?
C64 O22 K23 109.0(2) . . ?
C64 O22 C74 113.2(3) . . ?
C74 O22 K23 110.9(2) . . ?
C35 O23 K24 117.3(3) . . ?
C62 O23 K24 117.6(3) . . ?
C62 O23 C35 111.5(3) . . ?
C75 O24 K24 112.1(2) . . ?
C81 O24 K24 110.2(3) . . ?
C81 O24 C75 112.9(3) . . ?
C85 N1 C91 111.3(4) . . ?
C86 N1 C85 135.7(6) . . ?
C86 N1 C91 112.9(5) . . ?
C98 N2 C96 108.3(8) . . ?
C98 N2 C99 134.1(9) . . ?
C99 N2 C96 117.6(5) . . ?
C100 N2 C96 132.8(10) . . ?
C100 N2 C99 108.9(10) . . ?
C69 N3 K21 108.5(2) . . ?
C69 N3 C80 110.3(3) . . ?
C76 N3 K21 110.3(2) . . ?
C76 N3 C69 109.3(3) . . ?
C76 N3 C80 109.3(3) . . ?
C80 N3 K21 109.1(2) . . ?
C14 N4 K23 111.3(2) . . ?
C14 N4 C73 110.1(3) . . ?
C28 N4 K23 110.5(2) . . ?
C28 N4 C14 108.7(3) . . ?
C28 N4 C73 111.2(3) . . ?
C73 N4 K23 105.0(2) . . ?
C32 N5 K21 107.4(2) . . ?
C34 N5 K21 110.4(2) . . ?
C34 N5 C32 110.2(3) . . ?
C42 N5 K21 109.0(2) . . ?
C42 N5 C32 110.1(3) . . ?
C42 N5 C34 109.7(3) . . ?
C18 N6 K22 109.1(2) . . ?
C18 N6 C19 109.4(3) . . ?
C19 N6 K22 108.6(2) . . ?
C51 N6 K22 109.1(2) . . ?
C51 N6 C18 110.4(3) . . ?
C51 N6 C19 110.1(3) . . ?
C39 N7 K22 109.4(2) . . ?
C39 N7 C65 108.8(3) . . ?
C45 N7 K22 108.9(2) . . ?
C45 N7 C39 109.8(3) . . ?
C45 N7 C65 109.6(3) . . ?
C65 N7 K22 110.3(2) . . ?
C17 N8 K23 109.3(2) . . ?
C17 N8 C37 110.9(3) . . ?
C37 N8 K23 106.7(2) . . ?
C47 N8 K23 109.8(2) . . ?
C47 N8 C17 110.8(3) . . ?
C47 N8 C37 109.3(3) . . ?
C83 N9 C92 123.8(5) . . ?
C83 N9 C97 121.0(4) . . ?
C92 N9 C97 115.1(4) . . ?
C71 N10 K24 106.5(2) . . ?
C87 N10 K24 110.0(3) . . ?
C87 N10 C71 109.8(4) . . ?
C90 N10 K24 111.3(3) . . ?
C90 N10 C71 108.1(4) . . ?
C90 N10 C87 111.1(4) . . ?
C79 N11 K24 109.2(3) . . ?
C82 N11 K24 108.5(3) . . ?
C82 N11 C79 110.3(4) . . ?
C93 N11 K24 110.4(3) . . ?
C93 N11 C79 109.4(4) . . ?
C93 N11 C82 109.0(4) . . ?
C3 C1 Ge1 121.1(2) . . ?
C4 C1 Ge1 120.5(3) . . ?
C4 C1 C3 118.4(3) . . ?
C6 C2 Ge18 120.5(3) . . ?
C11 C2 Ge18 121.0(3) . . ?
C11 C2 C6 118.5(3) . . ?
C1 C3 C12 121.7(3) . . ?
C13 C3 C1 119.6(3) . . ?
C13 C3 C12 118.7(3) . . ?
C1 C4 C27 122.4(3) . . ?
C40 C4 C1 119.7(3) . . ?
C40 C4 C27 117.9(3) . . ?
O13 C5 H5A 109.8 . . ?
O13 C5 H5B 109.8 . . ?
O13 C5 C70 109.4(3) . . ?
H5A C5 H5B 108.2 . . ?
C70 C5 H5A 109.8 . . ?
C70 C5 H5B 109.8 . . ?
C2 C6 C68 122.6(3) . . ?
C57 C6 C2 119.6(3) . . ?
C57 C6 C68 117.8(3) . . ?
C13 C7 C60 121.4(3) . . ?
C40 C7 C13 117.9(3) . . ?
C40 C7 C60 120.8(3) . . ?
O6 C8 H8A 109.7 . . ?
O6 C8 H8B 109.7 . . ?
O6 C8 C23 109.9(3) . . ?
H8A C8 H8B 108.2 . . ?
C23 C8 H8A 109.7 . . ?
C23 C8 H8B 109.7 . . ?
C11 C9 H9 119.2 . . ?
C26 C9 H9 119.2 . . ?
C26 C9 C11 121.7(3) . . ?
O1 C10 H10A 109.7 . . ?
O1 C10 H10B 109.7 . . ?
O1 C10 C65 109.7(3) . . ?
H10A C10 H10B 108.2 . . ?
C65 C10 H10A 109.7 . . ?
C65 C10 H10B 109.7 . . ?
C2 C11 C77 121.9(3) . . ?
C9 C11 C2 120.1(3) . . ?
C9 C11 C77 118.0(3) . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13 118.8 . . ?
C7 C13 C3 122.3(3) . . ?
C7 C13 H13 118.8 . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
N4 C14 C64 112.4(3) . . ?
H14A C14 H14B 107.8 . . ?
C64 C14 H14A 109.1 . . ?
C64 C14 H14B 109.1 . . ?
O14 C15 H15A 109.8 . . ?
O14 C15 H15B 109.8 . . ?
O14 C15 C58 109.3(3) . . ?
H15A C15 H15B 108.3 . . ?
C58 C15 H15A 109.8 . . ?
C58 C15 H15B 109.8 . . ?
O19 C16 H16A 110.1 . . ?
O19 C16 H16B 110.1 . . ?
O19 C16 C34 108.0(3) . . ?
H16A C16 H16B 108.4 . . ?
C34 C16 H16A 110.1 . . ?
C34 C16 H16B 110.1 . . ?
N8 C17 H17A 108.9 . . ?
N8 C17 H17B 108.9 . . ?
N8 C17 C31 113.4(3) . . ?
H17A C17 H17B 107.7 . . ?
C31 C17 H17A 108.9 . . ?
C31 C17 H17B 108.9 . . ?
N6 C18 H18A 108.7 . . ?
N6 C18 H18B 108.7 . . ?
N6 C18 C67 114.3(3) . . ?
H18A C18 H18B 107.6 . . ?
C67 C18 H18A 108.7 . . ?
C67 C18 H18B 108.7 . . ?
N6 C19 H19A 108.7 . . ?
N6 C19 H19B 108.7 . . ?
N6 C19 C41 114.2(3) . . ?
H19A C19 H19B 107.6 . . ?
C41 C19 H19A 108.7 . . ?
C41 C19 H19B 108.7 . . ?
K23 C20 H20 126.0 . . ?
O18 C20 K23 50.48(15) . . ?
O18 C20 H20 126.0 . . ?
O18 C20 C37 108.0(3) . . ?
C37 C20 K23 87.0(2) . . ?
C37 C20 H20 126.0 . . ?
O12 C21 H21A 109.8 . . ?
O12 C21 H21B 109.8 . . ?
O12 C21 C42 109.2(3) . . ?
H21A C21 H21B 108.3 . . ?
C42 C21 H21A 109.8 . . ?
C42 C21 H21B 109.8 . . ?
O7 C22 H22A 109.8 . . ?
O7 C22 H22B 109.8 . . ?
O7 C22 C51 109.2(3) . . ?
H22A C22 H22B 108.3 . . ?
C51 C22 H22A 109.8 . . ?
C51 C22 H22B 109.8 . . ?
O1 C23 C8 109.7(3) . . ?
O1 C23 H23A 109.7 . . ?
O1 C23 H23B 109.7 . . ?
C8 C23 H23A 109.7 . . ?
C8 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O2 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
O2 C24 C52 110.0(3) . . ?
H24A C24 H24B 108.2 . . ?
C52 C24 H24A 109.7 . . ?
C52 C24 H24B 109.7 . . ?
O10 C25 H25A 109.8 . . ?
O10 C25 H25B 109.8 . . ?
O10 C25 C28 109.2(3) . . ?
H25A C25 H25B 108.3 . . ?
C28 C25 H25A 109.8 . . ?
C28 C25 H25B 109.8 . . ?
C9 C26 C46 120.5(4) . . ?
C57 C26 C9 118.2(3) . . ?
C57 C26 C46 121.2(4) . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C25 114.2(3) . . ?
N4 C28 H28A 108.7 . . ?
N4 C28 H28B 108.7 . . ?
C25 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O5 C29 H29A 109.8 . . ?
O5 C29 H29B 109.8 . . ?
O5 C29 C80 109.2(3) . . ?
H29A C29 H29B 108.3 . . ?
C80 C29 H29A 109.8 . . ?
C80 C29 H29B 109.8 . . ?
O16 C30 H30A 109.8 . . ?
O16 C30 H30B 109.8 . . ?
O16 C30 C36 109.3(3) . . ?
H30A C30 H30B 108.3 . . ?
C36 C30 H30A 109.8 . . ?
C36 C30 H30B 109.8 . . ?
O2 C31 C17 110.1(3) . . ?
O2 C31 H31A 109.6 . . ?
O2 C31 H31B 109.6 . . ?
C17 C31 H31A 109.6 . . ?
C17 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
N5 C32 H32A 108.6 . . ?
N5 C32 H32B 108.6 . . ?
N5 C32 C78 114.5(3) . . ?
H32A C32 H32B 107.6 . . ?
C78 C32 H32A 108.6 . . ?
C78 C32 H32B 108.6 . . ?
O14 C33 H33A 109.9 . . ?
O14 C33 H33B 109.9 . . ?
O14 C33 C39 108.8(3) . . ?
H33A C33 H33B 108.3 . . ?
C39 C33 H33A 109.9 . . ?
C39 C33 H33B 109.9 . . ?
N5 C34 C16 113.0(3) . . ?
N5 C34 H34A 109.0 . . ?
N5 C34 H34B 109.0 . . ?
C16 C34 H34A 109.0 . . ?
C16 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O23 C35 H35A 109.8 . . ?
O23 C35 H35B 109.8 . . ?
O23 C35 C87 109.2(4) . . ?
H35A C35 H35B 108.3 . . ?
C87 C35 H35A 109.8 . . ?
C87 C35 H35B 109.8 . . ?
O4 C36 C30 108.7(3) . . ?
O4 C36 H36A 109.9 . . ?
O4 C36 H36B 109.9 . . ?
C30 C36 H36A 109.9 . . ?
C30 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N8 C37 C20 112.7(3) . . ?
N8 C37 H37A 109.1 . . ?
N8 C37 H37B 109.1 . . ?
C20 C37 H37A 109.1 . . ?
C20 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
O12 C38 H38A 109.9 . . ?
O12 C38 H38B 109.9 . . ?
O12 C38 C55 108.9(3) . . ?
H38A C38 H38B 108.3 . . ?
C55 C38 H38A 109.9 . . ?
C55 C38 H38B 109.9 . . ?
N7 C39 C33 113.8(3) . . ?
N7 C39 H39A 108.8 . . ?
N7 C39 H39B 108.8 . . ?
C33 C39 H39A 108.8 . . ?
C33 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C4 C40 H40 119.0 . . ?
C7 C40 C4 122.1(3) . . ?
C7 C40 H40 119.0 . . ?
O9 C41 C19 109.3(3) . . ?
O9 C41 H41A 109.8 . . ?
O9 C41 H41B 109.8 . . ?
C19 C41 H41A 109.8 . . ?
C19 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
N5 C42 C21 113.8(3) . . ?
N5 C42 H42A 108.8 . . ?
N5 C42 H42B 108.8 . . ?
C21 C42 H42A 108.8 . . ?
C21 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O13 C43 H43A 109.8 . . ?
O13 C43 H43B 109.8 . . ?
O13 C43 C76 109.2(3) . . ?
H43A C43 H43B 108.3 . . ?
C76 C43 H43A 109.8 . . ?
C76 C43 H43B 109.8 . . ?
O16 C44 H44A 109.7 . . ?
O16 C44 H44B 109.7 . . ?
O16 C44 C73 109.9(3) . . ?
H44A C44 H44B 108.2 . . ?
C73 C44 H44A 109.7 . . ?
C73 C44 H44B 109.7 . . ?
N7 C45 H45A 108.7 . . ?
N7 C45 H45B 108.7 . . ?
N7 C45 C54 114.1(3) . . ?
H45A C45 H45B 107.6 . . ?
C54 C45 H45A 108.7 . . ?
C54 C45 H45B 108.7 . . ?
C26 C46 H46A 109.5 . . ?
C26 C46 H46B 109.5 . . ?
C26 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C47 H47A 108.7 . . ?
N8 C47 H47B 108.7 . . ?
N8 C47 C50 114.3(3) . . ?
H47A C47 H47B 107.6 . . ?
C50 C47 H47A 108.7 . . ?
C50 C47 H47B 108.7 . . ?
O18 C48 H48A 108.9 . . ?
O18 C48 H48B 108.9 . . ?
O18 C48 C74 113.4(3) . . ?
H48A C48 H48B 107.7 . . ?
C74 C48 H48A 108.9 . . ?
C74 C48 H48B 108.9 . . ?
O11 C49 H49A 109.7 . . ?
O11 C49 H49B 109.7 . . ?
O11 C49 C69 110.0(3) . . ?
H49A C49 H49B 108.2 . . ?
C69 C49 H49A 109.7 . . ?
C69 C49 H49B 109.7 . . ?
O4 C50 C47 108.9(3) . . ?
O4 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
C47 C50 H50A 109.9 . . ?
C47 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
N6 C51 C22 114.0(3) . . ?
N6 C51 H51A 108.7 . . ?
N6 C51 H51B 108.7 . . ?
C22 C51 H51A 108.7 . . ?
C22 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
O10 C52 C24 108.5(3) . . ?
O10 C52 H52A 110.0 . . ?
O10 C52 H52B 110.0 . . ?
C24 C52 H52A 110.0 . . ?
C24 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O3 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
O3 C53 C66 109.1(3) . . ?
H53A C53 H53B 108.3 . . ?
C66 C53 H53A 109.9 . . ?
C66 C53 H53B 109.9 . . ?
O8 C54 C45 109.7(3) . . ?
O8 C54 H54A 109.7 . . ?
O8 C54 H54B 109.7 . . ?
C45 C54 H54A 109.7 . . ?
C45 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O11 C55 C38 109.3(3) . . ?
O11 C55 H55A 109.8 . . ?
O11 C55 H55B 109.8 . . ?
C38 C55 H55A 109.8 . . ?
C38 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
O9 C56 H56A 109.7 . . ?
O9 C56 H56B 109.7 . . ?
O9 C56 C59 110.0(3) . . ?
H56A C56 H56B 108.2 . . ?
C59 C56 H56A 109.7 . . ?
C59 C56 H56B 109.7 . . ?
C6 C57 H57 119.1 . . ?
C26 C57 C6 121.8(4) . . ?
C26 C57 H57 119.1 . . ?
O7 C58 C15 109.7(3) . . ?
O7 C58 H58A 109.7 . . ?
O7 C58 H58B 109.7 . . ?
C15 C58 H58A 109.7 . . ?
C15 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O8 C59 C56 109.9(3) . . ?
O8 C59 H59A 109.7 . . ?
O8 C59 H59B 109.7 . . ?
C56 C59 H59A 109.7 . . ?
C56 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C7 C60 H60A 109.5 . . ?
C7 C60 H60B 109.5 . . ?
C7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O20 C61 H61A 109.1 . . ?
O20 C61 H61B 109.1 . . ?
O20 C61 C62 112.3(4) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
O23 C62 C61 110.9(4) . . ?
O23 C62 H62A 109.5 . . ?
O23 C62 H62B 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
O15 C63 H63A 110.3 . . ?
O15 C63 H63B 110.3 . . ?
O15 C63 C94 107.3(4) . . ?
H63A C63 H63B 108.5 . . ?
C94 C63 H63A 110.3 . . ?
C94 C63 H63B 110.3 . . ?
O22 C64 C14 109.0(3) . . ?
O22 C64 H64A 109.9 . . ?
O22 C64 H64B 109.9 . . ?
C14 C64 H64A 109.9 . . ?
C14 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
N7 C65 C10 114.1(3) . . ?
N7 C65 H65A 108.7 . . ?
N7 C65 H65B 108.7 . . ?
C10 C65 H65A 108.7 . . ?
C10 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
O5 C66 C53 109.6(3) . . ?
O5 C66 H66A 109.8 . . ?
O5 C66 H66B 109.8 . . ?
C53 C66 H66A 109.8 . . ?
C53 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
O6 C67 C18 109.1(3) . . ?
O6 C67 H67A 109.9 . . ?
O6 C67 H67B 109.9 . . ?
C18 C67 H67A 109.9 . . ?
C18 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C6 C68 H68A 109.5 . . ?
C6 C68 H68B 109.5 . . ?
C6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N3 C69 C49 112.9(3) . . ?
N3 C69 H69A 109.0 . . ?
N3 C69 H69B 109.0 . . ?
C49 C69 H69A 109.0 . . ?
C49 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
O19 C70 C5 108.9(3) . . ?
O19 C70 H70A 109.9 . . ?
O19 C70 H70B 109.9 . . ?
C5 C70 H70A 109.9 . . ?
C5 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
N10 C71 H71A 109.0 . . ?
N10 C71 H71B 109.0 . . ?
N10 C71 C72 113.1(4) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
O15 C72 C71 109.9(4) . . ?
O15 C72 H72A 109.7 . . ?
O15 C72 H72B 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
N4 C73 C44 115.0(3) . . ?
N4 C73 H73A 108.5 . . ?
N4 C73 H73B 108.5 . . ?
C44 C73 H73A 108.5 . . ?
C44 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
O22 C74 C48 112.5(3) . . ?
O22 C74 H74A 109.1 . . ?
O22 C74 H74B 109.1 . . ?
C48 C74 H74A 109.1 . . ?
C48 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
O24 C75 H75A 108.8 . . ?
O24 C75 H75B 108.8 . . ?
O24 C75 C84 113.7(4) . . ?
H75A C75 H75B 107.7 . . ?
C84 C75 H75A 108.8 . . ?
C84 C75 H75B 108.8 . . ?
N3 C76 C43 113.7(3) . . ?
N3 C76 H76A 108.8 . . ?
N3 C76 H76B 108.8 . . ?
C43 C76 H76A 108.8 . . ?
C43 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C11 C77 H77A 109.5 . . ?
C11 C77 H77B 109.5 . . ?
C11 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O3 C78 C32 108.7(3) . . ?
O3 C78 H78A 109.9 . . ?
O3 C78 H78B 109.9 . . ?
C32 C78 H78A 109.9 . . ?
C32 C78 H78B 109.9 . . ?
H78A C78 H78B 108.3 . . ?
N11 C79 H79A 109.5 . . ?
N11 C79 H79B 109.5 . . ?
N11 C79 C81 110.5(4) . . ?
H79A C79 H79B 108.1 . . ?
C81 C79 H79A 109.5 . . ?
C81 C79 H79B 109.5 . . ?
N3 C80 C29 113.1(3) . . ?
N3 C80 H80A 109.0 . . ?
N3 C80 H80B 109.0 . . ?
C29 C80 H80A 109.0 . . ?
C29 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
O24 C81 C79 109.5(4) . . ?
O24 C81 H81B 109.8 . . ?
O24 C81 H81A 109.8 . . ?
C79 C81 H81B 109.8 . . ?
C79 C81 H81A 109.8 . . ?
H81B C81 H81A 108.2 . . ?
N11 C82 H82A 108.8 . . ?
N11 C82 H82B 108.8 . . ?
N11 C82 C89 113.8(4) . . ?
H82A C82 H82B 107.7 . . ?
C89 C82 H82A 108.8 . . ?
C89 C82 H82B 108.8 . . ?
O25 C83 N9 127.3(6) . . ?
O25 C83 H83 116.4 . . ?
N9 C83 H83 116.4 . . ?
O21 C84 C75 115.5(4) . . ?
O21 C84 H84A 108.4 . . ?
O21 C84 H84B 108.4 . . ?
C75 C84 H84A 108.4 . . ?
C75 C84 H84B 108.4 . . ?
H84A C84 H84B 107.5 . . ?
N1 C85 H85A 109.5 . . ?
N1 C85 H85B 109.5 . . ?
N1 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O26 C86 N1 133.9(7) . . ?
O26 C86 H86 113.1 . . ?
N1 C86 H86 113.1 . . ?
N10 C87 C35 111.3(4) . . ?
N10 C87 H87A 109.4 . . ?
N10 C87 H87B 109.4 . . ?
C35 C87 H87A 109.4 . . ?
C35 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
O21 C88 H88A 109.4 . . ?
O21 C88 H88B 109.4 . . ?
O21 C88 C90 111.3(4) . . ?
H88A C88 H88B 108.0 . . ?
C90 C88 H88A 109.4 . . ?
C90 C88 H88B 109.4 . . ?
O20 C89 C82 112.3(4) . . ?
O20 C89 H89A 109.2 . . ?
O20 C89 H89B 109.2 . . ?
C82 C89 H89A 109.2 . . ?
C82 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
N10 C90 C88 114.7(4) . . ?
N10 C90 H90A 108.6 . . ?
N10 C90 H90B 108.6 . . ?
C88 C90 H90A 108.6 . . ?
C88 C90 H90B 108.6 . . ?
H90A C90 H90B 107.6 . . ?
N1 C91 H91A 109.5 . . ?
N1 C91 H91B 109.5 . . ?
N1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N9 C92 H92A 109.5 . . ?
N9 C92 H92B 109.5 . . ?
N9 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N11 C93 H93A 109.2 . . ?
N11 C93 H93B 109.2 . . ?
N11 C93 C95 112.2(4) . . ?
H93A C93 H93B 107.9 . . ?
C95 C93 H93A 109.2 . . ?
C95 C93 H93B 109.2 . . ?
O17 C94 C63 112.5(4) . . ?
O17 C94 H94A 109.1 . . ?
O17 C94 H94B 109.1 . . ?
C63 C94 H94A 109.1 . . ?
C63 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
O17 C95 C93 108.9(4) . . ?
O17 C95 H95A 109.9 . . ?
O17 C95 H95B 109.9 . . ?
C93 C95 H95A 109.9 . . ?
C93 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
N2 C96 H96A 109.5 . . ?
N2 C96 H96B 109.5 . . ?
N2 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N9 C97 H97A 109.5 . . ?
N9 C97 H97B 109.5 . . ?
N9 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O27 C98 N2 118.4(15) . . ?
O27 C98 H98 120.8 . . ?
N2 C98 H98 120.8 . . ?
N2 C99 H99A 109.5 . . ?
N2 C99 H99B 109.5 . . ?
N2 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O28 C100 N2 137.4(18) . . ?
O28 C100 H100 111.3 . . ?
N2 C100 H100 111.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Ge2 2.5001(5) . ?
Ge1 Ge3 2.5105(6) . ?
Ge1 Ge4 2.5618(5) . ?
Ge1 Ge5 2.5425(6) . ?
Ge1 C1 1.998(3) . ?
Ge2 Ge6 2.5026(5) . ?
Ge2 Ge7 2.5441(5) . ?
Ge3 Ge5 2.9354(6) . ?
Ge3 Ge7 2.5386(6) . ?
Ge3 Ge8 2.5027(6) . ?
Ge4 Ge5 2.8171(6) . ?
Ge4 Ge6 2.6237(6) . ?
Ge4 Ge9 2.5796(6) . ?
Ge5 Ge8 2.6412(6) . ?
Ge5 Ge9 2.5705(6) . ?
Ge6 Ge7 2.7999(6) . ?
Ge6 Ge9 2.7158(6) . ?
Ge6 Cu1 2.4361(6) . ?
Ge7 Ge8 2.7450(6) . ?
Ge7 Cu1 2.6072(6) . ?
Ge7 Cu2 2.4007(6) . ?
Ge8 Ge9 2.6854(6) . ?
Ge8 Cu1 2.4478(6) . ?
Ge9 Cu1 2.6260(6) . ?
Ge10 Ge11 2.7731(6) . ?
Ge10 Ge13 2.7343(6) . ?
Ge10 Ge14 2.5984(6) . ?
Ge10 Ge15 2.5223(6) . ?
Ge10 Cu2 2.4583(7) . ?
Ge11 Ge12 2.7543(6) . ?
Ge11 Ge15 2.5648(6) . ?
Ge11 Ge17 2.5447(6) . ?
Ge11 Cu1 2.4301(6) . ?
Ge11 Cu2 2.5998(6) . ?
Ge12 Ge13 2.7325(6) . ?
Ge12 Ge16 2.5984(6) . ?
Ge12 Ge17 2.5161(6) . ?
Ge12 Cu2 2.4425(7) . ?
Ge13 Ge14 2.5776(6) . ?
Ge13 Ge16 2.5536(6) . ?
Ge13 Cu2 2.5311(7) . ?
Ge14 Ge15 2.8915(6) . ?
Ge14 Ge16 2.8864(6) . ?
Ge14 Ge18 2.5369(6) . ?
Ge15 Ge18 2.5189(6) . ?
Ge16 Ge18 2.5325(6) . ?
Ge17 Ge18 2.4945(6) . ?
Ge18 C2 1.993(3) . ?
Cu1 Cu2 2.5215(7) . ?
K21 O3 2.774(3) . ?
K21 O5 2.864(3) . ?
K21 O11 2.871(3) . ?
K21 O12 2.775(3) . ?
K21 O13 2.823(3) . ?
K21 O19 2.858(3) . ?
K21 N3 3.068(3) . ?
K21 N5 3.030(3) . ?
K22 O1 2.894(3) . ?
K22 O6 2.855(3) . ?
K22 O7 2.888(3) . ?
K22 O8 2.803(3) . ?
K22 O9 2.817(3) . ?
K22 O14 2.776(3) . ?
K22 N6 3.001(3) . ?
K22 N7 2.960(3) . ?
K23 O2 2.819(3) . ?
K23 O4 2.848(3) . ?
K23 O10 2.787(3) . ?
K23 O16 2.740(3) . ?
K23 O18 2.759(3) . ?
K23 O22 2.905(3) . ?
K23 N4 2.920(3) . ?
K23 N8 2.974(3) . ?
K23 C20 3.441(4) . ?
K24 O15 2.740(3) . ?
K24 O17 2.820(3) . ?
K24 O20 2.822(3) . ?
K24 O21 2.837(3) . ?
K24 O23 2.796(3) . ?
K24 O24 2.800(3) . ?
K24 N10 2.928(4) . ?
K24 N11 2.934(4) . ?
K24 C81 3.524(5) . ?
O1 C10 1.425(4) . ?
O1 C23 1.429(5) . ?
O2 C24 1.429(4) . ?
O2 C31 1.422(4) . ?
O3 C53 1.422(5) . ?
O3 C78 1.421(5) . ?
O4 C36 1.430(4) . ?
O4 C50 1.430(4) . ?
O5 C29 1.422(5) . ?
O5 C66 1.420(5) . ?
O6 C8 1.421(4) . ?
O6 C67 1.422(5) . ?
O7 C22 1.424(4) . ?
O7 C58 1.437(4) . ?
O8 C54 1.419(4) . ?
O8 C59 1.430(4) . ?
O9 C41 1.421(4) . ?
O9 C56 1.424(5) . ?
O10 C25 1.422(5) . ?
O10 C52 1.433(4) . ?
O11 C49 1.423(5) . ?
O11 C55 1.424(5) . ?
O12 C21 1.422(4) . ?
O12 C38 1.418(4) . ?
O13 C5 1.417(5) . ?
O13 C43 1.429(5) . ?
O14 C15 1.421(4) . ?
O14 C33 1.424(4) . ?
O15 C63 1.417(5) . ?
O15 C72 1.436(5) . ?
O16 C30 1.429(5) . ?
O16 C44 1.435(5) . ?
O17 C94 1.374(6) . ?
O17 C95 1.450(6) . ?
O18 C20 1.436(4) . ?
O18 C48 1.432(4) . ?
O19 C16 1.428(5) . ?
O19 C70 1.418(4) . ?
O20 C61 1.405(5) . ?
O20 C89 1.398(5) . ?
O21 C84 1.408(5) . ?
O21 C88 1.404(5) . ?
O22 C64 1.428(5) . ?
O22 C74 1.435(4) . ?
O23 C35 1.426(5) . ?
O23 C62 1.399(5) . ?
O24 C75 1.428(5) . ?
O24 C81 1.380(6) . ?
O25 C83 1.206(6) . ?
O26 C86 1.189(6) . ?
O27 C98 1.211(17) . ?
O28 C100 1.175(19) . ?
N1 C85 1.376(6) . ?
N1 C86 1.258(6) . ?
N1 C91 1.564(7) . ?
N2 C96 1.468(8) . ?
N2 C98 1.434(12) . ?
N2 C99 1.452(9) . ?
N2 C100 1.284(13) . ?
N3 C69 1.471(5) . ?
N3 C76 1.469(5) . ?
N3 C80 1.478(5) . ?
N4 C14 1.476(5) . ?
N4 C28 1.468(5) . ?
N4 C73 1.481(5) . ?
N5 C32 1.472(5) . ?
N5 C34 1.470(5) . ?
N5 C42 1.468(5) . ?
N6 C18 1.470(5) . ?
N6 C19 1.474(5) . ?
N6 C51 1.470(5) . ?
N7 C39 1.474(5) . ?
N7 C45 1.469(5) . ?
N7 C65 1.475(5) . ?
N8 C17 1.468(4) . ?
N8 C37 1.479(4) . ?
N8 C47 1.467(5) . ?
N9 C83 1.292(6) . ?
N9 C92 1.435(6) . ?
N9 C97 1.468(7) . ?
N10 C71 1.493(6) . ?
N10 C87 1.457(6) . ?
N10 C90 1.441(6) . ?
N11 C79 1.496(6) . ?
N11 C82 1.485(6) . ?
N11 C93 1.460(6) . ?
C1 C3 1.418(5) . ?
C1 C4 1.410(5) . ?
C2 C6 1.411(5) . ?
C2 C11 1.408(5) . ?
C3 C12 1.504(5) . ?
C3 C13 1.392(5) . ?
C4 C27 1.508(5) . ?
C4 C40 1.398(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C70 1.504(6) . ?
C6 C57 1.403(5) . ?
C6 C68 1.509(5) . ?
C7 C13 1.386(5) . ?
C7 C40 1.385(5) . ?
C7 C60 1.510(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C23 1.491(6) . ?
C9 H9 0.9500 . ?
C9 C11 1.397(5) . ?
C9 C26 1.389(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C65 1.512(6) . ?
C11 C77 1.510(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C64 1.510(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C58 1.491(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C34 1.511(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C31 1.511(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C67 1.509(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C41 1.510(5) . ?
C20 H20 1.0000 . ?
C20 C37 1.505(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C42 1.508(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C51 1.507(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C52 1.491(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C28 1.508(5) . ?
C26 C46 1.508(5) . ?
C26 C57 1.388(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C80 1.507(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C36 1.501(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C78 1.507(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C39 1.513(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C87 1.500(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C55 1.498(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C76 1.496(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C73 1.490(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C54 1.509(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C50 1.515(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C74 1.506(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C69 1.500(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C66 1.495(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C59 1.483(5) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.480(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C94 1.522(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.507(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C84 1.473(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C81 1.527(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81A 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C89 1.499(7) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C90 1.500(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C95 1.555(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C3 C12 -2.2(4) . . . . ?
Ge1 C1 C3 C13 177.1(3) . . . . ?
Ge1 C1 C4 C27 1.7(5) . . . . ?
Ge1 C1 C4 C40 -177.6(3) . . . . ?
Ge18 C2 C6 C57 175.8(3) . . . . ?
Ge18 C2 C6 C68 -4.3(5) . . . . ?
Ge18 C2 C11 C9 -175.6(3) . . . . ?
Ge18 C2 C11 C77 3.8(5) . . . . ?
K21 O3 C53 C66 -46.8(4) . . . . ?
K21 O3 C78 C32 50.0(4) . . . . ?
K21 O5 C29 C80 58.7(4) . . . . ?
K21 O5 C66 C53 -50.7(4) . . . . ?
K21 O11 C49 C69 60.0(4) . . . . ?
K21 O11 C55 C38 -53.0(3) . . . . ?
K21 O12 C21 C42 50.0(4) . . . . ?
K21 O12 C38 C55 -43.0(4) . . . . ?
K21 O13 C5 C70 -49.3(3) . . . . ?
K21 O13 C43 C76 54.9(4) . . . . ?
K21 O19 C16 C34 55.0(4) . . . . ?
K21 O19 C70 C5 -52.5(3) . . . . ?
K21 N3 C69 C49 39.7(4) . . . . ?
K21 N3 C76 C43 38.3(4) . . . . ?
K21 N3 C80 C29 39.5(4) . . . . ?
K21 N5 C32 C78 43.8(4) . . . . ?
K21 N5 C34 C16 42.1(4) . . . . ?
K21 N5 C42 C21 42.1(3) . . . . ?
K22 O1 C10 C65 -44.7(4) . . . . ?
K22 O1 C23 C8 50.8(4) . . . . ?
K22 O6 C8 C23 43.8(4) . . . . ?
K22 O6 C67 C18 -47.1(4) . . . . ?
K22 O7 C22 C51 -51.1(4) . . . . ?
K22 O7 C58 C15 57.0(3) . . . . ?
K22 O8 C54 C45 -40.9(4) . . . . ?
K22 O8 C59 C56 49.4(4) . . . . ?
K22 O9 C41 C19 -51.0(3) . . . . ?
K22 O9 C56 C59 44.5(4) . . . . ?
K22 O14 C15 C58 38.9(3) . . . . ?
K22 O14 C33 C39 -41.3(4) . . . . ?
K22 N6 C18 C67 -46.0(4) . . . . ?
K22 N6 C19 C41 -42.9(3) . . . . ?
K22 N6 C51 C22 -45.3(4) . . . . ?
K22 N7 C39 C33 -47.0(4) . . . . ?
K22 N7 C45 C54 -47.9(4) . . . . ?
K22 N7 C65 C10 -47.1(4) . . . . ?
K23 O2 C24 C52 50.4(3) . . . . ?
K23 O2 C31 C17 -44.5(3) . . . . ?
K23 O4 C36 C30 48.5(3) . . . . ?
K23 O4 C50 C47 -45.4(4) . . . . ?
K23 O10 C25 C28 -45.1(4) . . . . ?
K23 O10 C52 C24 46.3(4) . . . . ?
K23 O16 C30 C36 44.0(4) . . . . ?
K23 O16 C44 C73 -45.3(4) . . . . ?
K23 O18 C20 C37 -70.1(3) . . . . ?
K23 O18 C48 C74 -47.8(4) . . . . ?
K23 O22 C64 C14 -59.7(3) . . . . ?
K23 O22 C74 C48 -40.5(4) . . . . ?
K23 N4 C14 C64 -39.5(4) . . . . ?
K23 N4 C28 C25 -43.7(4) . . . . ?
K23 N4 C73 C44 -48.5(4) . . . . ?
K23 N8 C17 C31 -46.5(3) . . . . ?
K23 N8 C37 C20 -32.2(3) . . . . ?
K23 N8 C47 C50 -46.3(3) . . . . ?
K23 C20 C37 N8 26.2(3) . . . . ?
K24 O15 C63 C94 -46.0(5) . . . . ?
K24 O15 C72 C71 40.4(5) . . . . ?
K24 O17 C94 C63 -46.3(5) . . . . ?
K24 O17 C95 C93 48.1(6) . . . . ?
K24 O20 C61 C62 -51.1(4) . . . . ?
K24 O20 C89 C82 41.6(5) . . . . ?
K24 O21 C84 C75 42.2(4) . . . . ?
K24 O21 C88 C90 57.1(4) . . . . ?
K24 O23 C35 C87 46.8(4) . . . . ?
K24 O23 C62 C61 -36.4(5) . . . . ?
K24 O24 C75 C84 43.0(4) . . . . ?
K24 O24 C81 C79 63.1(4) . . . . ?
K24 N10 C71 C72 50.7(4) . . . . ?
K24 N10 C87 C35 49.1(4) . . . . ?
K24 N10 C90 C88 32.9(5) . . . . ?
K24 N11 C79 C81 37.7(4) . . . . ?
K24 N11 C82 C89 46.6(4) . . . . ?
K24 N11 C93 C95 46.4(5) . . . . ?
O1 C10 C65 N7 63.3(4) . . . . ?
O2 C24 C52 O10 -64.8(4) . . . . ?
O3 C53 C66 O5 65.9(4) . . . . ?
O5 C29 C80 N3 -67.7(5) . . . . ?
O6 C8 C23 O1 -63.1(4) . . . . ?
O7 C22 C51 N6 67.3(4) . . . . ?
O9 C56 C59 O8 -62.9(4) . . . . ?
O10 C25 C28 N4 60.2(5) . . . . ?
O11 C49 C69 N3 -70.0(5) . . . . ?
O12 C21 C42 N5 -62.2(4) . . . . ?
O12 C38 C55 O11 64.2(4) . . . . ?
O13 C5 C70 O19 70.5(4) . . . . ?
O13 C43 C76 N3 -62.4(5) . . . . ?
O14 C15 C58 O7 -65.5(4) . . . . ?
O14 C33 C39 N7 59.5(4) . . . . ?
O15 C63 C94 O17 61.9(6) . . . . ?
O16 C30 C36 O4 -60.4(4) . . . . ?
O16 C44 C73 N4 66.8(4) . . . . ?
O18 C20 C37 N8 72.8(4) . . . . ?
O18 C48 C74 O22 61.7(4) . . . . ?
O19 C16 C34 N5 -65.8(4) . . . . ?
O20 C61 C62 O23 59.5(5) . . . . ?
O21 C88 C90 N10 -63.4(5) . . . . ?
O23 C35 C87 N10 -65.4(5) . . . . ?
O24 C75 C84 O21 -60.7(5) . . . . ?
N4 C14 C64 O22 70.2(4) . . . . ?
N5 C32 C78 O3 -64.3(4) . . . . ?
N6 C18 C67 O6 64.2(5) . . . . ?
N6 C19 C41 O9 64.7(4) . . . . ?
N7 C45 C54 O8 60.9(4) . . . . ?
N8 C17 C31 O2 62.5(4) . . . . ?
N8 C47 C50 O4 62.8(4) . . . . ?
N10 C71 C72 O15 -63.3(5) . . . . ?
N11 C79 C81 O24 -70.8(5) . . . . ?
N11 C82 C89 O20 -61.8(6) . . . . ?
N11 C93 C95 O17 -65.0(6) . . . . ?
C1 C3 C13 C7 0.7(5) . . . . ?
C1 C4 C40 C7 0.3(5) . . . . ?
C2 C6 C57 C26 0.7(6) . . . . ?
C3 C1 C4 C27 179.9(3) . . . . ?
C3 C1 C4 C40 0.6(5) . . . . ?
C4 C1 C3 C12 179.6(3) . . . . ?
C4 C1 C3 C13 -1.1(5) . . . . ?
C5 O13 C43 C76 -172.5(3) . . . . ?
C6 C2 C11 C9 3.1(5) . . . . ?
C6 C2 C11 C77 -177.5(3) . . . . ?
C8 O6 C67 C18 174.0(3) . . . . ?
C9 C26 C57 C6 1.3(6) . . . . ?
C10 O1 C23 C8 -174.9(3) . . . . ?
C11 C2 C6 C57 -2.9(6) . . . . ?
C11 C2 C6 C68 177.0(4) . . . . ?
C11 C9 C26 C46 176.8(4) . . . . ?
C11 C9 C26 C57 -1.1(6) . . . . ?
C12 C3 C13 C7 -179.9(3) . . . . ?
C13 C7 C40 C4 -0.7(5) . . . . ?
C14 N4 C28 C25 -166.1(3) . . . . ?
C14 N4 C73 C44 71.4(4) . . . . ?
C15 O14 C33 C39 170.3(3) . . . . ?
C16 O19 C70 C5 176.3(3) . . . . ?
C17 N8 C37 C20 -151.1(3) . . . . ?
C17 N8 C47 C50 74.5(4) . . . . ?
C18 N6 C19 C41 76.2(4) . . . . ?
C18 N6 C51 C22 -165.2(3) . . . . ?
C19 N6 C18 C67 -164.8(3) . . . . ?
C19 N6 C51 C22 73.8(4) . . . . ?
C20 O18 C48 C74 72.5(4) . . . . ?
C21 O12 C38 C55 171.9(3) . . . . ?
C22 O7 C58 C15 -176.6(3) . . . . ?
C23 O1 C10 C65 -177.5(3) . . . . ?
C24 O2 C31 C17 -177.0(3) . . . . ?
C25 O10 C52 C24 -173.0(3) . . . . ?
C26 C9 C11 C2 -1.1(6) . . . . ?
C26 C9 C11 C77 179.5(3) . . . . ?
C27 C4 C40 C7 -179.0(3) . . . . ?
C28 N4 C14 C64 82.3(4) . . . . ?
C28 N4 C73 C44 -168.1(3) . . . . ?
C29 O5 C66 C53 179.4(3) . . . . ?
C30 O16 C44 C73 175.0(3) . . . . ?
C31 O2 C24 C52 -174.4(3) . . . . ?
C32 N5 C34 C16 160.6(3) . . . . ?
C32 N5 C42 C21 -75.5(4) . . . . ?
C33 O14 C15 C58 -171.7(3) . . . . ?
C34 N5 C32 C78 -76.6(4) . . . . ?
C34 N5 C42 C21 163.1(3) . . . . ?
C35 O23 C62 C61 -176.1(4) . . . . ?
C36 O4 C50 C47 179.9(3) . . . . ?
C37 N8 C17 C31 70.9(4) . . . . ?
C37 N8 C47 C50 -163.0(3) . . . . ?
C38 O12 C21 C42 -165.4(3) . . . . ?
C39 N7 C45 C54 71.9(4) . . . . ?
C39 N7 C65 C10 -167.1(3) . . . . ?
C40 C7 C13 C3 0.2(5) . . . . ?
C41 O9 C56 C59 179.5(3) . . . . ?
C42 N5 C32 C78 162.3(3) . . . . ?
C42 N5 C34 C16 -78.1(4) . . . . ?
C43 O13 C5 C70 175.6(3) . . . . ?
C44 O16 C30 C36 -177.9(3) . . . . ?
C45 N7 C39 C33 -166.4(3) . . . . ?
C45 N7 C65 C10 72.8(4) . . . . ?
C46 C26 C57 C6 -176.6(4) . . . . ?
C47 N8 C17 C31 -167.6(3) . . . . ?
C47 N8 C37 C20 86.5(4) . . . . ?
C48 O18 C20 K23 -124.8(3) . . . . ?
C48 O18 C20 C37 165.0(3) . . . . ?
C49 O11 C55 C38 -178.8(3) . . . . ?
C50 O4 C36 C30 -175.0(3) . . . . ?
C51 N6 C18 C67 73.9(4) . . . . ?
C51 N6 C19 C41 -162.3(3) . . . . ?
C52 O10 C25 C28 175.4(3) . . . . ?
C53 O3 C78 C32 -169.8(3) . . . . ?
C54 O8 C59 C56 -170.4(3) . . . . ?
C55 O11 C49 C69 -174.5(3) . . . . ?
C56 O9 C41 C19 174.7(3) . . . . ?
C58 O7 C22 C51 -173.8(3) . . . . ?
C59 O8 C54 C45 -178.7(3) . . . . ?
C60 C7 C13 C3 -179.1(4) . . . . ?
C60 C7 C40 C4 178.5(4) . . . . ?
C61 O20 C89 C82 173.8(4) . . . . ?
C62 O23 C35 C87 -173.4(4) . . . . ?
C63 O15 C72 C71 -178.6(4) . . . . ?
C64 O22 C74 C48 82.3(4) . . . . ?
C65 N7 C39 C33 73.7(4) . . . . ?
C65 N7 C45 C54 -168.7(3) . . . . ?
C66 O5 C29 C80 -172.6(3) . . . . ?
C67 O6 C8 C23 -177.1(3) . . . . ?
C68 C6 C57 C26 -179.2(4) . . . . ?
C69 N3 C76 C43 157.5(4) . . . . ?
C69 N3 C80 C29 -79.6(4) . . . . ?
C70 O19 C16 C34 -176.7(3) . . . . ?
C71 N10 C87 C35 165.9(4) . . . . ?
C71 N10 C90 C88 -83.6(5) . . . . ?
C72 O15 C63 C94 172.5(4) . . . . ?
C73 N4 C14 C64 -155.6(3) . . . . ?
C73 N4 C28 C25 72.5(4) . . . . ?
C74 O22 C64 C14 176.4(3) . . . . ?
C75 O24 C81 C79 -170.7(4) . . . . ?
C76 N3 C69 C49 -80.7(4) . . . . ?
C76 N3 C80 C29 160.2(3) . . . . ?
C78 O3 C53 C66 171.8(3) . . . . ?
C79 N11 C82 C89 166.1(4) . . . . ?
C79 N11 C93 C95 -73.8(5) . . . . ?
C80 N3 C69 C49 159.1(4) . . . . ?
C80 N3 C76 C43 -81.8(4) . . . . ?
C81 O24 C75 C84 -82.2(5) . . . . ?
C82 N11 C79 C81 -81.4(5) . . . . ?
C82 N11 C93 C95 165.5(5) . . . . ?
C84 O21 C88 C90 -176.7(4) . . . . ?
C85 N1 C86 O26 171.4(6) . . . . ?
C87 N10 C71 C72 -68.4(5) . . . . ?
C87 N10 C90 C88 155.9(4) . . . . ?
C88 O21 C84 C75 -84.0(5) . . . . ?
C89 O20 C61 C62 174.4(4) . . . . ?
C90 N10 C71 C72 170.3(4) . . . . ?
C90 N10 C87 C35 -74.6(5) . . . . ?
C91 N1 C86 O26 -5.6(8) . . . . ?
C92 N9 C83 O25 175.6(6) . . . . ?
C93 N11 C79 C81 158.7(4) . . . . ?
C93 N11 C82 C89 -73.7(5) . . . . ?
C94 O17 C95 C93 178.9(5) . . . . ?
C95 O17 C94 C63 -178.3(5) . . . . ?
C96 N2 C98 O27 175.6(9) . . . . ?
C96 N2 C100 O28 179.4(13) . . . . ?
C97 N9 C83 O25 0.3(9) . . . . ?
C99 N2 C98 O27 -2.5(14) . . . . ?
C99 N2 C100 O28 9.1(19) . . . . ?
