#------------------------------------------------------------------------------
#$Date: 2023-11-02 02:01:37 +0200 (Thu, 02 Nov 2023) $
#$Revision: 287233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714366.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_7714366
loop_
_publ_author_name
'Zheng, Xiongfei'
'Crumpton, Agamemnon'
'Ellwanger, Mathias'
'Aldridge, Simon'
_publ_section_title
;
 A planar per-borylated digermene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03416J
_journal_year                    2023
_chemical_formula_moiety         'C64 H80 B4 Ge2 N4 O4'
_chemical_formula_sum            'C64 H80 B4 Ge2 N4 O4'
_chemical_formula_weight         1157.74
_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     dual
_audit_creation_date             2022-01-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.1440(10)
_cell_angle_beta                 94.3580(10)
_cell_angle_gamma                92.4280(10)
_cell_formula_units_Z            6
_cell_length_a                   11.9393(2)
_cell_length_b                   22.4852(2)
_cell_length_c                   36.1463(5)
_cell_measurement_reflns_used    51597
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.3190
_cell_measurement_theta_min      3.6480
_cell_volume                     9538.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  35.00   1.00    3.00    --  -41.40  19.00 -30.00   28
  2  ω     -2.00  37.00   1.00    3.00    --  -41.40  19.00 120.00   39
  3  ω     -5.00  31.00   1.00    3.00    --  -41.40  19.00  30.00   36
  4  ω     -2.00  35.00   1.00    3.00    --  -41.40  19.00  90.00   37
  5  ω      0.00  36.00   1.00    3.00    --  -41.40  19.00-180.00   36
  6  ω     -5.00  37.00   1.00    3.00    --  -41.40  19.00  60.00   42
  7  ω    -85.00 -18.00   1.00    3.00    --  -41.40 125.00 150.00   67
  8  ω     30.00  90.00   1.00    3.00    --   41.40-125.00  60.00   60
  9  ω     16.00  45.00   1.00    3.00    --   41.40 -99.00 150.00   29
 10  ω     26.00  82.00   1.00    3.00    --   41.40  57.00 -60.00   56
 11  ω     44.00  72.00   1.00   12.00    --  111.00 -45.00 120.00   28
 12  ω    113.00 174.00   1.00   12.00    --  111.00  45.00 150.00   61
 13  ω     41.00  71.00   1.00   12.00    --  111.00 -45.00-150.00   30
 14  ω     74.00 109.00   1.00   12.00    --  111.00-111.00-150.00   35
 15  ω     71.00  96.00   1.00   12.00    --  111.00-111.00-120.00   25
 16  ω    105.00 174.00   1.00   12.00    --  111.00  45.00 120.00   69
 17  ω     88.00 177.00   1.00   12.00    --  111.00  45.00-150.00   89
 18  ω     40.00  65.00   1.00   12.00    --  111.00 -45.00-120.00   25
 19  ω     51.00  77.00   1.00   12.00    --  111.00 -61.00 -60.00   26
 20  ω     83.00 109.00   1.00   12.00    --  111.00-111.00 120.00   26
 21  ω     97.00 177.00   1.00   12.00    --  111.00  30.00 -90.00   80
 22  ω     40.00  72.00   1.00   12.00    --  111.00 -45.00   0.00   32
 23  ω     40.00  65.00   1.00   12.00    --  111.00 -45.00 -60.00   25
 24  ω     61.00 109.00   1.00   12.00    --  111.00-111.00  90.00   48
 25  ω     59.00 109.00   1.00   12.00    --  111.00-111.00 150.00   50
 26  ω     41.00 109.00   1.00   12.00    --  111.00-111.00   0.00   68
 27  ω     44.00  71.00   1.00   12.00    --  111.00 -45.00-180.00   27
 28  ω     49.00  74.00   1.00   12.00    --  111.00 -61.00-150.00   25
 29  ω     36.00 108.00   1.00   12.00    --  111.00-111.00 -30.00   72
 30  ω     70.00 109.00   1.00   12.00    --  111.00-111.00 -90.00   39
 31  ω     74.00 101.00   1.00   12.00    --  111.00 178.00 -90.00   27
 32  ω     34.00  61.00   1.00   12.00    --  111.00 -94.00  90.00   27
 33  ω     61.00 109.00   1.00   12.00    --  111.00-111.00-180.00   48
 34  ω    138.00 173.00   1.00   12.00    --  111.00  77.00  90.00   35
 35  ω     61.00  89.00   1.00   12.00    --  111.00 -61.00  60.00   28
 36  ω     56.00  88.00   1.00   12.00    --  111.00 -61.00 150.00   32
 37  ω     87.00 121.00   1.00   12.00    --  111.00  30.00  60.00   34
 38  ω    125.00 151.00   1.00   12.00    --  111.00  30.00  60.00   26
 39  ω     62.00 109.00   1.00   12.00    --  111.00-111.00  60.00   47
 40  ω    116.00 144.00   1.00   12.00    --  111.00 111.00 150.00   28
 41  ω     42.00  72.00   1.00   12.00    --  111.00 -45.00  90.00   30
 42  ω     48.00  92.00   1.00   12.00    --  111.00-111.00 -60.00   44
 43  ω     46.00  85.00   1.00   12.00    --  111.00-137.00 146.00   39
 44  ω     97.00 122.00   1.00   12.00    --  111.00-137.00 146.00   25
 45  ω     40.00  94.00   1.00   12.00    --  111.00-111.00  30.00   54
 46  ω      3.00  28.00   1.00    3.00    --   38.00  88.00 -66.91   25
 47  ω      4.00  31.00   1.00    3.00    --   38.00  86.00 110.66   27
 48  ω      3.00  29.00   1.00    3.00    --   38.00  88.00  20.29   26
 49  ω    -51.00  32.00   1.00    3.00    --  -41.40  77.00-120.00   83
 50  ω   -109.00 -71.00   1.00    3.00    --  -41.40 -37.00  90.00   38
 51  ω    -76.00 -20.00   1.00    3.00    --  -41.40 -37.00-120.00   56
 52  ω    -66.00 -19.00   1.00    3.00    --  -41.40 -37.00  90.00   47
 53  ω      8.00  33.00   1.00    3.00    --   41.40  83.00-131.05   25
 54  ω     15.00  40.00   1.00    3.00    --   46.00  76.00-110.38   25
 55  ω     14.00  39.00   1.00    3.00    --   46.00  80.00   1.74   25
 56  ω     14.00  42.00   1.00    3.00    --   46.00  82.00  91.21   28
 57  ω     32.00  59.00   1.00    3.00    --   62.00  71.00 -89.47   27
 58  ω     33.00  60.00   1.00    3.00    --   62.00  70.00  81.40   27
 59  ω     32.00  40.00   1.00    3.00    --   62.00  71.00  24.50    8
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0047531000
_diffrn_orient_matrix_UB_12      0.0096580000
_diffrn_orient_matrix_UB_13      0.0432627000
_diffrn_orient_matrix_UB_21      -0.1292120000
_diffrn_orient_matrix_UB_22      0.0012438000
_diffrn_orient_matrix_UB_23      -0.0019780000
_diffrn_orient_matrix_UB_31      -0.0089072000
_diffrn_orient_matrix_UB_32      -0.0688174000
_diffrn_orient_matrix_UB_33      -0.0010852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            130031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.350
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2155
_refine_ls_number_reflns         39407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+6.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31177
_reflns_number_total             39407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03416j1.cif
_cod_data_source_block           132xzme21_ap_1comp_num
_cod_database_code               7714366
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C210 H252 Ge6 B6 N12'
_chemical_oxdiff_usercomment     ' '
_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   0.838
_shelx_estimated_absorpt_t_min   0.610
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9A(H9A), C12A(H12A), C21A(H21A), C24A(H24A), C47A(H47A), C50A(H50A),
 C59A(H59A), C62A(H62A), C9B(H9B), C12B(H12B), C21B(H21B), C24B(H24B),
 C47B(H47B), C50B(H50B), C59B(H59B), C62B(H62B), C9C(H9C), C12C(H12C),
 C21C(H21C), C24C(H24C), C9D(H9D), C12D(H12D), C21D(H21D), C24D(H24D)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A), C7A(H7A), C17A(H17A), C18A(H18A),
 C19A(H19A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C43A(H43A),
 C44A(H44A), C45A(H45A), C55A(H55A), C56A(H56A), C57A(H57A), C1B(H1B), C2B(H2B),
  C5B(H5B), C6B(H6B), C7B(H7B), C17B(H17B), C18B(H18B), C19B(H19B), C28B(H28B),
 C29B(H29B), C30B(H30B), C31B(H31B), C35B(H35B), C36B(H36B), C37B(H37B),
 C38B(H38B), C39B(H39B), C40B(H40B), C43B(H43B), C44B(H44B), C45B(H45B),
 C55B(H55B), C56B(H56B), C57B(H57B), C1C(H1C), C2C(H2C), C5C(H5C), C6C(H6C),
 C7C(H7C), C17C(H17C), C18C(H18C), C19C(H19C), C28C(H28C), C29C(H29C),
 C30C(H30C), C31C(H31C), C1D(H1D), C2D(H2D), C5D(H5D), C6D(H6D), C7D(H7D),
 C17D(H17D), C18D(H18D), C19D(H19D), C28D(H28D), C29D(H29D), C30D(H30D),
 C31D(H31D)
2.c Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C25A(H25A,H25B,H25C),
 C26A(H26A,H26B,H26C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C), C51A(H51A,
 H51B,H51C), C52A(H52A,H52B,H52C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C),
 C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C10B(H10D,H10E,H10F), C11B(H11D,
 H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C22B(H22D,H22E,H22F),
 C23B(H23D,H23E,H23F), C25B(H25D,H25E,H25F), C26B(H26D,H26E,H26F), C48B(H48D,
 H48E,H48F), C49B(H49D,H49E,H49F), C51B(H51D,H51E,H51F), C52B(H52D,H52E,H52F),
 C60B(H60D,H60E,H60F), C61B(H61D,H61E,H61F), C63B(H63D,H63E,H63F), C64B(H64D,
 H64E,H64F), C10C(H10G,H10H,H10I), C11C(H11G,H11H,H11I), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C22C(H22G,H22H,H22I), C23C(H23G,H23H,H23I), C25C(H25G,
 H25H,H25I), C26C(H26G,H26H,H26I), C10D(H10J,H10K,H10L), C11D(H11J,H11K,H11L),
 C13D(H13J,H13K,H13L), C14D(H14J,H14K,H14L), C22D(H22J,H22K,H22L), C23D(H23J,
 H23K,H23L), C25D(H25J,H25K,H25L), C26D(H26J,H26K,H26L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.783
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
Ge1A Ge 0.80753(3) 0.62621(2) 0.34541(2) 0.02898(7) Uani 1 1 d . . . . .
Ge2A Ge 0.80344(3) 0.70014(2) 0.31063(2) 0.02934(7) Uani 1 1 d . . . . .
O1A O 0.78800(18) 0.48905(8) 0.32770(6) 0.0377(4) Uani 1 1 d . . . . .
O2A O 0.76289(16) 0.53324(7) 0.27529(5) 0.0314(4) Uani 1 1 d . . . . .
O3A O 0.83281(17) 0.79947(8) 0.37771(5) 0.0363(4) Uani 1 1 d . . . . .
O4A O 0.85646(16) 0.83600(8) 0.32341(5) 0.0341(4) Uani 1 1 d . . . . .
N1A N 0.80771(19) 0.64572(10) 0.43310(6) 0.0314(4) Uani 1 1 d . . . . .
N2A N 0.98355(19) 0.65298(9) 0.41407(6) 0.0304(4) Uani 1 1 d . . . . .
N3A N 0.63385(16) 0.67220(8) 0.24013(6) 0.0238(4) Uani 1 1 d . . . . .
N4A N 0.81310(17) 0.67335(9) 0.22340(6) 0.0280(4) Uani 1 1 d . . . . .
C1A C 0.8855(3) 0.66070(13) 0.46460(8) 0.0384(6) Uani 1 1 d . . . . .
H1A H 0.867269 0.666733 0.490014 0.046 Uiso 1 1 calc R U . . .
C2A C 0.9889(2) 0.66518(13) 0.45346(8) 0.0378(6) Uani 1 1 d . . . . .
H2A H 1.055763 0.675084 0.469655 0.045 Uiso 1 1 calc R U . . .
C3A C 1.0843(2) 0.64419(12) 0.39522(8) 0.0329(5) Uani 1 1 d . . . . .
C4A C 1.1485(2) 0.69422(14) 0.38837(8) 0.0377(6) Uani 1 1 d . . . . .
C5A C 1.2532(3) 0.68481(16) 0.37445(10) 0.0485(7) Uani 1 1 d . . . . .
H5A H 1.298863 0.718550 0.370608 0.058 Uiso 1 1 calc R U . . .
C6A C 1.2923(3) 0.62727(16) 0.36604(11) 0.0546(9) Uani 1 1 d . . . . .
H6A H 1.363943 0.621585 0.356659 0.066 Uiso 1 1 calc R U . . .
C7A C 1.2244(3) 0.57811(16) 0.37166(10) 0.0522(8) Uani 1 1 d . . . . .
H7A H 1.250171 0.538641 0.365529 0.063 Uiso 1 1 calc R U . . .
C8A C 1.1198(3) 0.58508(13) 0.38599(9) 0.0422(7) Uani 1 1 d . . . . .
C9A C 1.1070(2) 0.75770(13) 0.39541(9) 0.0389(6) Uani 1 1 d . . . . .
H9A H 1.025599 0.754381 0.400025 0.047 Uiso 1 1 calc R U . . .
C10A C 1.1165(3) 0.78870(13) 0.36117(9) 0.0427(7) Uani 1 1 d . . . . .
H10A H 1.196017 0.794733 0.356936 0.064 Uiso 1 1 calc R U . . .
H10B H 1.082598 0.827874 0.365516 0.064 Uiso 1 1 calc R U . . .
H10C H 1.077086 0.763452 0.339024 0.064 Uiso 1 1 calc R U . . .
C11A C 1.1698(3) 0.79611(16) 0.43028(10) 0.0564(9) Uani 1 1 d . . . . .
H11A H 1.250028 0.800050 0.426478 0.085 Uiso 1 1 calc R U . . .
H11B H 1.160199 0.776599 0.452312 0.085 Uiso 1 1 calc R U . . .
H11C H 1.139392 0.836209 0.434333 0.085 Uiso 1 1 calc R U . . .
C12A C 1.0489(3) 0.53101(13) 0.39259(10) 0.0485(8) Uani 1 1 d . . . . .
H12A H 0.968945 0.542605 0.392392 0.058 Uiso 1 1 calc R U . . .
C13A C 1.0539(3) 0.47580(15) 0.36236(11) 0.0610(10) Uani 1 1 d . . . . .
H13A H 1.037710 0.487153 0.337500 0.091 Uiso 1 1 calc R U . . .
H13B H 0.997921 0.444622 0.366121 0.091 Uiso 1 1 calc R U . . .
H13C H 1.129112 0.460138 0.364020 0.091 Uiso 1 1 calc R U . . .
C14A C 1.0824(4) 0.51521(16) 0.43138(11) 0.0662(11) Uani 1 1 d . . . . .
H14A H 1.160754 0.503724 0.432484 0.099 Uiso 1 1 calc R U . . .
H14B H 1.033361 0.481457 0.435817 0.099 Uiso 1 1 calc R U . . .
H14C H 1.074729 0.550319 0.450707 0.099 Uiso 1 1 calc R U . . .
C15A C 0.6920(2) 0.63090(12) 0.43781(7) 0.0341(5) Uani 1 1 d . . . . .
C16A C 0.6116(2) 0.67382(13) 0.43448(9) 0.0396(6) Uani 1 1 d . . . . .
C17A C 0.5007(3) 0.65905(16) 0.44109(10) 0.0509(8) Uani 1 1 d . . . . .
H17A H 0.444537 0.687196 0.438579 0.061 Uiso 1 1 calc R U . . .
C18A C 0.4718(3) 0.60429(16) 0.45117(11) 0.0551(8) Uani 1 1 d . . . . .
H18A H 0.396409 0.595149 0.456023 0.066 Uiso 1 1 calc R U . . .
C19A C 0.5521(3) 0.56271(14) 0.45422(9) 0.0486(8) Uani 1 1 d . . . . .
H19A H 0.531010 0.525108 0.461247 0.058 Uiso 1 1 calc R U . . .
C20A C 0.6634(3) 0.57444(13) 0.44725(8) 0.0405(6) Uani 1 1 d . . . . .
C21A C 0.6451(3) 0.73562(14) 0.42549(11) 0.0490(8) Uani 1 1 d . . . . .
H21A H 0.715219 0.731710 0.412033 0.059 Uiso 1 1 calc R U . . .
C22A C 0.5564(3) 0.75939(19) 0.40007(15) 0.0773(14) Uani 1 1 d . . . . .
H22A H 0.487229 0.764830 0.412885 0.116 Uiso 1 1 calc R U . . .
H22B H 0.540778 0.730491 0.376728 0.116 Uiso 1 1 calc R U . . .
H22C H 0.583991 0.798203 0.394185 0.116 Uiso 1 1 calc R U . . .
C23A C 0.6730(4) 0.77974(17) 0.46226(14) 0.0785(13) Uani 1 1 d . . . . .
H23A H 0.691638 0.819999 0.456567 0.118 Uiso 1 1 calc R U . . .
H23B H 0.737458 0.766086 0.476488 0.118 Uiso 1 1 calc R U . . .
H23C H 0.607865 0.781351 0.477252 0.118 Uiso 1 1 calc R U . . .
C24A C 0.7487(3) 0.52662(14) 0.44903(10) 0.0500(8) Uani 1 1 d . . . . .
H24A H 0.822956 0.544850 0.444242 0.060 Uiso 1 1 calc R U . . .
C25A C 0.7625(6) 0.5076(3) 0.48707(13) 0.128(3) Uani 1 1 d . . . . .
H25A H 0.779497 0.543341 0.506399 0.192 Uiso 1 1 calc R U . . .
H25B H 0.824353 0.480403 0.487714 0.192 Uiso 1 1 calc R U . . .
H25C H 0.692736 0.486738 0.491915 0.192 Uiso 1 1 calc R U . . .
C26A C 0.7208(4) 0.47226(17) 0.41879(12) 0.0670(11) Uani 1 1 d . . . . .
H26A H 0.651595 0.451133 0.423886 0.100 Uiso 1 1 calc R U . . .
H26B H 0.782714 0.444973 0.418634 0.100 Uiso 1 1 calc R U . . .
H26C H 0.710121 0.485432 0.394252 0.100 Uiso 1 1 calc R U . . .
C27A C 0.7680(2) 0.44481(12) 0.29637(9) 0.0359(6) Uani 1 1 d . . . . .
C28A C 0.7628(3) 0.38279(13) 0.29428(11) 0.0509(8) Uani 1 1 d . . . . .
H28A H 0.773697 0.364214 0.316029 0.061 Uiso 1 1 calc R U . . .
C29A C 0.7407(3) 0.34919(13) 0.25848(12) 0.0552(9) Uani 1 1 d . . . . .
H29A H 0.736234 0.306414 0.255762 0.066 Uiso 1 1 calc R U . . .
C30A C 0.7252(3) 0.37579(15) 0.22696(11) 0.0559(9) Uani 1 1 d . . . . .
H30A H 0.710457 0.351049 0.203061 0.067 Uiso 1 1 calc R U . . .
C31A C 0.7306(3) 0.43837(14) 0.22927(10) 0.0467(7) Uani 1 1 d . . . . .
H31A H 0.719870 0.457203 0.207625 0.056 Uiso 1 1 calc R U . . .
C32A C 0.7526(2) 0.47119(11) 0.26479(8) 0.0327(5) Uani 1 1 d . . . . .
C33A C 0.8613(2) 0.86059(12) 0.38608(8) 0.0351(6) Uani 1 1 d . . . . .
C34A C 0.8753(2) 0.88266(11) 0.35338(8) 0.0319(5) Uani 1 1 d . . . . .
C35A C 0.9068(3) 0.94215(12) 0.35335(10) 0.0445(7) Uani 1 1 d . . . . .
H35A H 0.916225 0.957313 0.330635 0.053 Uiso 1 1 calc R U . . .
C36A C 0.9243(3) 0.97898(13) 0.38818(11) 0.0502(8) Uani 1 1 d . . . . .
H36A H 0.947306 1.020269 0.389419 0.060 Uiso 1 1 calc R U . . .
C37A C 0.9090(3) 0.95692(15) 0.42096(11) 0.0563(9) Uani 1 1 d . . . . .
H37A H 0.920631 0.983484 0.444289 0.068 Uiso 1 1 calc R U . . .
C38A C 0.8769(3) 0.89647(15) 0.42072(10) 0.0537(8) Uani 1 1 d . . . . .
H38A H 0.866423 0.881010 0.443266 0.064 Uiso 1 1 calc R U . . .
C39A C 0.7386(2) 0.65788(12) 0.19111(7) 0.0331(5) Uani 1 1 d . . . . .
H39A H 0.759757 0.649153 0.166092 0.040 Uiso 1 1 calc R U . . .
C40A C 0.6323(2) 0.65733(11) 0.20117(7) 0.0302(5) Uani 1 1 d . . . . .
H40A H 0.566585 0.648233 0.184338 0.036 Uiso 1 1 calc R U . . .
C41A C 0.5316(2) 0.68420(11) 0.25764(7) 0.0285(5) Uani 1 1 d . . . . .
C42A C 0.5038(2) 0.74460(12) 0.26773(9) 0.0371(6) Uani 1 1 d . . . . .
C43A C 0.4007(3) 0.75549(14) 0.28248(10) 0.0483(8) Uani 1 1 d . . . . .
H43A H 0.380240 0.795903 0.289280 0.058 Uiso 1 1 calc R U . . .
C44A C 0.3276(3) 0.70857(14) 0.28737(10) 0.0480(8) Uani 1 1 d . . . . .
H44A H 0.257340 0.716767 0.297225 0.058 Uiso 1 1 calc R U . . .
C45A C 0.3572(3) 0.64981(14) 0.27790(10) 0.0444(7) Uani 1 1 d . . . . .
H45A H 0.306539 0.617813 0.281403 0.053 Uiso 1 1 calc R U . . .
C46A C 0.4591(2) 0.63627(12) 0.26335(8) 0.0333(5) Uani 1 1 d . . . . .
C47A C 0.5814(3) 0.79702(12) 0.26180(11) 0.0490(8) Uani 1 1 d . . . . .
H47A H 0.658601 0.781962 0.259686 0.059 Uiso 1 1 calc R U . . .
C48A C 0.5881(3) 0.84910(13) 0.29453(11) 0.0528(8) Uani 1 1 d . . . . .
H48A H 0.646102 0.879350 0.290925 0.079 Uiso 1 1 calc R U . . .
H48B H 0.607443 0.834011 0.318059 0.079 Uiso 1 1 calc R U . . .
H48C H 0.515257 0.867484 0.295673 0.079 Uiso 1 1 calc R U . . .
C49A C 0.5440(5) 0.81745(16) 0.22461(12) 0.0767(14) Uani 1 1 d . . . . .
H49A H 0.467497 0.831507 0.225630 0.115 Uiso 1 1 calc R U . . .
H49B H 0.545058 0.783525 0.203965 0.115 Uiso 1 1 calc R U . . .
H49C H 0.595355 0.850415 0.220405 0.115 Uiso 1 1 calc R U . . .
C50A C 0.4903(2) 0.57120(12) 0.25520(9) 0.0381(6) Uani 1 1 d . . . . .
H50A H 0.565992 0.570487 0.245080 0.046 Uiso 1 1 calc R U . . .
C51A C 0.4065(3) 0.53316(14) 0.22566(10) 0.0487(8) Uani 1 1 d . . . . .
H51A H 0.331454 0.533468 0.234918 0.073 Uiso 1 1 calc R U . . .
H51B H 0.430018 0.491593 0.220897 0.073 Uiso 1 1 calc R U . . .
H51C H 0.404447 0.550089 0.202266 0.073 Uiso 1 1 calc R U . . .
C52A C 0.4991(3) 0.54467(12) 0.29167(10) 0.0437(7) Uani 1 1 d . . . . .
H52A H 0.551704 0.570231 0.310305 0.066 Uiso 1 1 calc R U . . .
H52B H 0.526460 0.503918 0.286688 0.066 Uiso 1 1 calc R U . . .
H52C H 0.424832 0.542856 0.301382 0.066 Uiso 1 1 calc R U . . .
C53A C 0.9309(2) 0.68587(13) 0.21982(8) 0.0352(6) Uani 1 1 d . . . . .
C54A C 0.9669(3) 0.74418(15) 0.21546(9) 0.0445(7) Uani 1 1 d . . . . .
C55A C 1.0800(3) 0.75471(18) 0.20953(11) 0.0572(9) Uani 1 1 d . . . . .
H55A H 1.106393 0.793929 0.206432 0.069 Uiso 1 1 calc R U . . .
C56A C 1.1533(3) 0.7091(2) 0.20811(12) 0.0648(11) Uani 1 1 d . . . . .
H56A H 1.229622 0.716928 0.203737 0.078 Uiso 1 1 calc R U . . .
C57A C 1.1169(3) 0.6521(2) 0.21301(12) 0.0636(11) Uani 1 1 d . . . . .
H57A H 1.168889 0.621211 0.212278 0.076 Uiso 1 1 calc R U . . .
C58A C 1.0047(2) 0.63887(16) 0.21903(10) 0.0473(8) Uani 1 1 d . . . . .
C59A C 0.8870(3) 0.79454(15) 0.21548(12) 0.0557(9) Uani 1 1 d . . . . .
H59A H 0.819663 0.783105 0.228189 0.067 Uiso 1 1 calc R U . . .
C60A C 0.9370(4) 0.85527(17) 0.23699(12) 0.0746(13) Uani 1 1 d . . . . .
H60A H 0.997752 0.870039 0.223475 0.112 Uiso 1 1 calc R U . . .
H60B H 0.966896 0.850137 0.262221 0.112 Uiso 1 1 calc R U . . .
H60C H 0.878210 0.884476 0.239014 0.112 Uiso 1 1 calc R U . . .
C61A C 0.8464(4) 0.80154(18) 0.17521(14) 0.0787(14) Uani 1 1 d . . . . .
H61A H 0.790458 0.832257 0.175899 0.118 Uiso 1 1 calc R U . . .
H61B H 0.812445 0.762943 0.161760 0.118 Uiso 1 1 calc R U . . .
H61C H 0.910477 0.813912 0.162215 0.118 Uiso 1 1 calc R U . . .
C62A C 0.9683(3) 0.57569(16) 0.22485(11) 0.0529(9) Uani 1 1 d . . . . .
H62A H 0.886101 0.575050 0.228580 0.063 Uiso 1 1 calc R U . . .
C63A C 0.9854(3) 0.52862(18) 0.19055(13) 0.0674(11) Uani 1 1 d . . . . .
H63A H 0.949043 0.540877 0.167939 0.101 Uiso 1 1 calc R U . . .
H63B H 0.952081 0.489430 0.193870 0.101 Uiso 1 1 calc R U . . .
H63C H 1.066088 0.525397 0.187873 0.101 Uiso 1 1 calc R U . . .
C64A C 1.0311(3) 0.5597(2) 0.26035(13) 0.0688(12) Uani 1 1 d . . . . .
H64A H 1.111960 0.559846 0.257313 0.103 Uiso 1 1 calc R U . . .
H64B H 1.004193 0.519521 0.264197 0.103 Uiso 1 1 calc R U . . .
H64C H 1.017159 0.589501 0.282170 0.103 Uiso 1 1 calc R U . . .
B1A B 0.8674(2) 0.64101(12) 0.40030(8) 0.0269(5) Uani 1 1 d . . . . .
B2A B 0.7845(2) 0.54272(12) 0.31381(8) 0.0273(5) Uani 1 1 d . . . . .
B3A B 0.8316(2) 0.78549(12) 0.33923(8) 0.0276(5) Uani 1 1 d . . . . .
B4A B 0.7490(2) 0.68203(11) 0.25537(7) 0.0231(5) Uani 1 1 d . . . . .
Ge1B Ge 0.36252(2) 0.14264(2) 0.35946(2) 0.02447(6) Uani 1 1 d . . . . .
Ge2B Ge 0.32935(2) 0.19473(2) 0.31241(2) 0.02458(6) Uani 1 1 d . . . . .
O1B O 0.24393(14) 0.10767(8) 0.42457(5) 0.0323(4) Uani 1 1 d . . . . .
O2B O 0.13270(14) 0.16041(8) 0.38864(5) 0.0312(4) Uani 1 1 d . . . . .
O3B O 0.56118(13) 0.18240(7) 0.28434(5) 0.0267(3) Uani 1 1 d . . . . .
O4B O 0.43515(14) 0.21279(8) 0.24108(5) 0.0302(4) Uani 1 1 d . . . . .
N1B N 0.60629(16) 0.11873(8) 0.38894(6) 0.0230(4) Uani 1 1 d . . . . .
N2B N 0.52493(16) 0.03901(8) 0.34782(6) 0.0240(4) Uani 1 1 d . . . . .
N3B N 0.16459(16) 0.29590(8) 0.32817(6) 0.0234(4) Uani 1 1 d . . . . .
N4B N 0.08476(16) 0.21941(8) 0.28436(6) 0.0226(4) Uani 1 1 d . . . . .
C1B C 0.6820(2) 0.07290(11) 0.38397(7) 0.0287(5) Uani 1 1 d . . . . .
H1B H 0.756015 0.074914 0.395945 0.034 Uiso 1 1 calc R U . . .
C2B C 0.6341(2) 0.02559(11) 0.35968(7) 0.0292(5) Uani 1 1 d . . . . .
H2B H 0.668705 -0.011051 0.351814 0.035 Uiso 1 1 calc R U . . .
C3B C 0.4466(2) -0.00358(10) 0.32421(7) 0.0261(5) Uani 1 1 d . . . . .
C4B C 0.4451(2) -0.00778(10) 0.28529(7) 0.0292(5) Uani 1 1 d . . . . .
C5B C 0.3663(2) -0.04886(11) 0.26303(8) 0.0363(6) Uani 1 1 d . . . . .
H5B H 0.363786 -0.052667 0.236417 0.044 Uiso 1 1 calc R U . . .
C6B C 0.2921(2) -0.08398(12) 0.27915(9) 0.0387(6) Uani 1 1 d . . . . .
H6B H 0.239296 -0.111701 0.263621 0.046 Uiso 1 1 calc R U . . .
C7B C 0.2947(2) -0.07881(11) 0.31765(9) 0.0360(6) Uani 1 1 d . . . . .
H7B H 0.243345 -0.103213 0.328390 0.043 Uiso 1 1 calc R U . . .
C8B C 0.3713(2) -0.03831(11) 0.34136(8) 0.0305(5) Uani 1 1 d . . . . .
C9B C 0.5277(2) 0.03036(11) 0.26745(7) 0.0348(6) Uani 1 1 d . . . . .
H9B H 0.547666 0.068450 0.285577 0.042 Uiso 1 1 calc R U . . .
C10B C 0.4772(3) 0.04781(13) 0.23074(8) 0.0450(7) Uani 1 1 d . . . . .
H10D H 0.530540 0.075379 0.221664 0.068 Uiso 1 1 calc R U . . .
H10E H 0.406970 0.067792 0.235223 0.068 Uiso 1 1 calc R U . . .
H10F H 0.461722 0.011446 0.211832 0.068 Uiso 1 1 calc R U . . .
C11B C 0.6363(3) -0.00158(14) 0.26034(9) 0.0432(7) Uani 1 1 d . . . . .
H11D H 0.618836 -0.040056 0.243508 0.065 Uiso 1 1 calc R U . . .
H11E H 0.672666 -0.009089 0.284272 0.065 Uiso 1 1 calc R U . . .
H11F H 0.687163 0.023911 0.248690 0.065 Uiso 1 1 calc R U . . .
C12B C 0.3745(3) -0.03402(13) 0.38371(9) 0.0408(6) Uani 1 1 d . . . . .
H12B H 0.408216 0.006793 0.395248 0.049 Uiso 1 1 calc R U . . .
C13B C 0.2579(3) -0.04078(15) 0.39797(10) 0.0521(8) Uani 1 1 d . . . . .
H13D H 0.226649 -0.082166 0.389637 0.078 Uiso 1 1 calc R U . . .
H13E H 0.208164 -0.012552 0.387906 0.078 Uiso 1 1 calc R U . . .
H13F H 0.264248 -0.031950 0.425510 0.078 Uiso 1 1 calc R U . . .
C14B C 0.4504(4) -0.0809(2) 0.39675(12) 0.0719(12) Uani 1 1 d . . . . .
H14D H 0.456055 -0.075939 0.424268 0.108 Uiso 1 1 calc R U . . .
H14E H 0.525465 -0.075382 0.388140 0.108 Uiso 1 1 calc R U . . .
H14F H 0.418483 -0.121459 0.386210 0.108 Uiso 1 1 calc R U . . .
C15B C 0.62426(19) 0.16825(10) 0.41963(7) 0.0247(5) Uani 1 1 d . . . . .
C16B C 0.6476(2) 0.22674(11) 0.41262(7) 0.0294(5) Uani 1 1 d . . . . .
C17B C 0.6687(3) 0.27270(12) 0.44354(9) 0.0410(6) Uani 1 1 d . . . . .
H17B H 0.685982 0.312694 0.439538 0.049 Uiso 1 1 calc R U . . .
C18B C 0.6648(3) 0.26110(14) 0.47992(9) 0.0454(7) Uani 1 1 d . . . . .
H18B H 0.681217 0.292747 0.500654 0.054 Uiso 1 1 calc R U . . .
C19B C 0.6371(2) 0.20354(13) 0.48596(8) 0.0381(6) Uani 1 1 d . . . . .
H19B H 0.631878 0.196242 0.510965 0.046 Uiso 1 1 calc R U . . .
C20B C 0.6166(2) 0.15583(11) 0.45624(7) 0.0289(5) Uani 1 1 d . . . . .
C21B C 0.6504(2) 0.24081(11) 0.37295(8) 0.0326(5) Uani 1 1 d . . . . .
H21B H 0.604145 0.207981 0.355871 0.039 Uiso 1 1 calc R U . . .
C22B C 0.5988(3) 0.30010(13) 0.36793(10) 0.0467(7) Uani 1 1 d . . . . .
H22D H 0.647231 0.333831 0.381873 0.070 Uiso 1 1 calc R U . . .
H22E H 0.524199 0.301082 0.377511 0.070 Uiso 1 1 calc R U . . .
H22F H 0.591842 0.303541 0.341173 0.070 Uiso 1 1 calc R U . . .
C23B C 0.7691(3) 0.23942(18) 0.36047(10) 0.0537(8) Uani 1 1 d . . . . .
H23D H 0.768125 0.247750 0.334646 0.081 Uiso 1 1 calc R U . . .
H23E H 0.797895 0.199490 0.361499 0.081 Uiso 1 1 calc R U . . .
H23F H 0.817825 0.270108 0.377200 0.081 Uiso 1 1 calc R U . . .
C24B C 0.5840(2) 0.09291(12) 0.46395(8) 0.0352(6) Uani 1 1 d . . . . .
H24B H 0.564158 0.066335 0.439189 0.042 Uiso 1 1 calc R U . . .
C25B C 0.6825(3) 0.06592(15) 0.48419(11) 0.0500(8) Uani 1 1 d . . . . .
H25D H 0.704782 0.091719 0.508350 0.075 Uiso 1 1 calc R U . . .
H25E H 0.746357 0.063369 0.468602 0.075 Uiso 1 1 calc R U . . .
H25F H 0.659277 0.025455 0.488539 0.075 Uiso 1 1 calc R U . . .
C26B C 0.4811(3) 0.09327(15) 0.48670(10) 0.0486(8) Uani 1 1 d . . . . .
H26D H 0.457480 0.051743 0.488785 0.073 Uiso 1 1 calc R U . . .
H26E H 0.419595 0.111841 0.473996 0.073 Uiso 1 1 calc R U . . .
H26F H 0.500323 0.116441 0.511883 0.073 Uiso 1 1 calc R U . . .
C27B C 0.1429(2) 0.11613(12) 0.44024(8) 0.0304(5) Uani 1 1 d . . . . .
C28B C 0.1081(3) 0.09770(16) 0.47223(9) 0.0474(7) Uani 1 1 d . . . . .
H28B H 0.153630 0.074650 0.486650 0.057 Uiso 1 1 calc R U . . .
C29B C 0.0017(3) 0.11484(17) 0.48234(9) 0.0527(8) Uani 1 1 d . . . . .
H29B H -0.026296 0.102772 0.504071 0.063 Uiso 1 1 calc R U . . .
C30B C -0.0636(2) 0.14899(15) 0.46136(10) 0.0478(7) Uani 1 1 d . . . . .
H30B H -0.134269 0.160910 0.469481 0.057 Uiso 1 1 calc R U . . .
C31B C -0.0279(2) 0.16626(14) 0.42861(9) 0.0417(7) Uani 1 1 d . . . . .
H31B H -0.072907 0.188921 0.413773 0.050 Uiso 1 1 calc R U . . .
C32B C 0.0761(2) 0.14862(11) 0.41906(7) 0.0292(5) Uani 1 1 d . . . . .
C33B C 0.6135(2) 0.18670(10) 0.25193(7) 0.0264(5) Uani 1 1 d . . . . .
C34B C 0.5377(2) 0.20523(11) 0.22587(7) 0.0286(5) Uani 1 1 d . . . . .
C35B C 0.5654(3) 0.21173(15) 0.19069(9) 0.0452(7) Uani 1 1 d . . . . .
H35B H 0.513283 0.224570 0.172793 0.054 Uiso 1 1 calc R U . . .
C36B C 0.6749(3) 0.19837(16) 0.18264(10) 0.0518(8) Uani 1 1 d . . . . .
H36B H 0.698504 0.202911 0.158680 0.062 Uiso 1 1 calc R U . . .
C37B C 0.7503(3) 0.17870(15) 0.20853(10) 0.0464(7) Uani 1 1 d . . . . .
H37B H 0.823652 0.169304 0.201755 0.056 Uiso 1 1 calc R U . . .
C38B C 0.7208(2) 0.17246(12) 0.24421(9) 0.0361(6) Uani 1 1 d . . . . .
H38B H 0.771904 0.159113 0.262209 0.043 Uiso 1 1 calc R U . . .
C39B C 0.0070(2) 0.26387(11) 0.29142(7) 0.0279(5) Uani 1 1 d . . . . .
H39B H -0.067411 0.262212 0.279792 0.033 Uiso 1 1 calc R U . . .
C40B C 0.0547(2) 0.30944(10) 0.31741(7) 0.0278(5) Uani 1 1 d . . . . .
H40B H 0.019289 0.345090 0.326911 0.033 Uiso 1 1 calc R U . . .
C41B C 0.2436(2) 0.34095(10) 0.34934(7) 0.0261(5) Uani 1 1 d . . . . .
C42B C 0.3085(2) 0.37664(11) 0.32941(8) 0.0314(5) Uani 1 1 d . . . . .
C43B C 0.3801(2) 0.42268(12) 0.35021(9) 0.0386(6) Uani 1 1 d . . . . .
H43B H 0.423674 0.447917 0.337383 0.046 Uiso 1 1 calc R U . . .
C44B C 0.3889(3) 0.43228(12) 0.38883(9) 0.0428(7) Uani 1 1 d . . . . .
H44B H 0.437150 0.464366 0.402418 0.051 Uiso 1 1 calc R U . . .
C45B C 0.3278(3) 0.39532(12) 0.40792(8) 0.0413(7) Uani 1 1 d . . . . .
H45B H 0.335686 0.401780 0.434632 0.050 Uiso 1 1 calc R U . . .
C46B C 0.2545(2) 0.34857(11) 0.38862(8) 0.0323(5) Uani 1 1 d . . . . .
C47B C 0.3001(3) 0.36732(13) 0.28672(8) 0.0420(7) Uani 1 1 d . . . . .
H47B H 0.260924 0.326904 0.277445 0.050 Uiso 1 1 calc R U . . .
C48B C 0.4154(3) 0.36679(15) 0.27116(10) 0.0541(8) Uani 1 1 d . . . . .
H48D H 0.452937 0.407127 0.277605 0.081 Uiso 1 1 calc R U . . .
H48E H 0.406245 0.355137 0.243753 0.081 Uiso 1 1 calc R U . . .
H48F H 0.461088 0.337749 0.282122 0.081 Uiso 1 1 calc R U . . .
C49B C 0.2282(3) 0.41455(18) 0.27192(11) 0.0610(10) Uani 1 1 d . . . . .
H49D H 0.152428 0.411327 0.280358 0.092 Uiso 1 1 calc R U . . .
H49E H 0.223621 0.407649 0.244373 0.092 Uiso 1 1 calc R U . . .
H49F H 0.262539 0.454949 0.281540 0.092 Uiso 1 1 calc R U . . .
C50B C 0.1887(3) 0.30762(12) 0.40985(8) 0.0411(7) Uani 1 1 d . . . . .
H50B H 0.160903 0.270847 0.391572 0.049 Uiso 1 1 calc R U . . .
C51B C 0.0860(3) 0.33787(16) 0.42521(10) 0.0538(8) Uani 1 1 d . . . . .
H51D H 0.110505 0.374275 0.443208 0.081 Uiso 1 1 calc R U . . .
H51E H 0.043568 0.309896 0.437860 0.081 Uiso 1 1 calc R U . . .
H51F H 0.037865 0.348872 0.404440 0.081 Uiso 1 1 calc R U . . .
C52B C 0.2626(3) 0.28682(15) 0.44146(9) 0.0532(8) Uani 1 1 d . . . . .
H52D H 0.328804 0.268332 0.431140 0.080 Uiso 1 1 calc R U . . .
H52E H 0.219414 0.257222 0.452650 0.080 Uiso 1 1 calc R U . . .
H52F H 0.286783 0.321635 0.460788 0.080 Uiso 1 1 calc R U . . .
C53B C 0.06659(19) 0.17202(10) 0.25263(7) 0.0253(5) Uani 1 1 d . . . . .
C54B C 0.0743(2) 0.18682(11) 0.21652(7) 0.0286(5) Uani 1 1 d . . . . .
C55B C 0.0559(2) 0.14048(13) 0.18569(8) 0.0354(6) Uani 1 1 d . . . . .
H55B H 0.061625 0.149357 0.161045 0.042 Uiso 1 1 calc R U . . .
C56B C 0.0297(2) 0.08188(13) 0.19049(9) 0.0423(7) Uani 1 1 d . . . . .
H56B H 0.014813 0.051079 0.169208 0.051 Uiso 1 1 calc R U . . .
C57B C 0.0251(2) 0.06826(12) 0.22610(9) 0.0401(6) Uani 1 1 d . . . . .
H57B H 0.008034 0.027709 0.229054 0.048 Uiso 1 1 calc R U . . .
C58B C 0.0447(2) 0.11243(11) 0.25808(8) 0.0301(5) Uani 1 1 d . . . . .
C59B C 0.1030(2) 0.25089(12) 0.21005(7) 0.0333(5) Uani 1 1 d . . . . .
H59B H 0.128123 0.275538 0.235062 0.040 Uiso 1 1 calc R U . . .
C60B C 0.1989(3) 0.25394(16) 0.18478(10) 0.0505(8) Uani 1 1 d . . . . .
H60D H 0.174774 0.232662 0.159434 0.076 Uiso 1 1 calc R U . . .
H60E H 0.264101 0.234911 0.195023 0.076 Uiso 1 1 calc R U . . .
H60F H 0.219601 0.296221 0.183641 0.076 Uiso 1 1 calc R U . . .
C61B C -0.0007(3) 0.27950(14) 0.19397(9) 0.0432(7) Uani 1 1 d . . . . .
H61D H 0.019510 0.321226 0.191311 0.065 Uiso 1 1 calc R U . . .
H61E H -0.060558 0.279111 0.211045 0.065 Uiso 1 1 calc R U . . .
H61F H -0.027103 0.256431 0.169297 0.065 Uiso 1 1 calc R U . . .
C62B C 0.0426(2) 0.09653(11) 0.29730(8) 0.0342(6) Uani 1 1 d . . . . .
H62B H 0.089128 0.128799 0.314757 0.041 Uiso 1 1 calc R U . . .
C63B C -0.0753(3) 0.09683(16) 0.31034(10) 0.0508(8) Uani 1 1 d . . . . .
H63D H -0.123505 0.065381 0.294016 0.076 Uiso 1 1 calc R U . . .
H63E H -0.106007 0.136283 0.309116 0.076 Uiso 1 1 calc R U . . .
H63F H -0.072616 0.089036 0.336298 0.076 Uiso 1 1 calc R U . . .
C64B C 0.0951(3) 0.03677(14) 0.30103(11) 0.0490(8) Uani 1 1 d . . . . .
H64D H 0.102466 0.031933 0.327558 0.074 Uiso 1 1 calc R U . . .
H64E H 0.169603 0.036616 0.291365 0.074 Uiso 1 1 calc R U . . .
H64F H 0.046894 0.003421 0.286547 0.074 Uiso 1 1 calc R U . . .
B1B B 0.5048(2) 0.09818(11) 0.36600(7) 0.0209(5) Uani 1 1 d . . . . .
B2B B 0.2366(2) 0.13600(12) 0.39322(8) 0.0246(5) Uani 1 1 d . . . . .
B3B B 0.4515(2) 0.19794(11) 0.27673(8) 0.0240(5) Uani 1 1 d . . . . .
B4B B 0.1858(2) 0.23862(11) 0.30759(7) 0.0209(5) Uani 1 1 d . . . . .
Ge1C Ge -0.01707(2) 0.02579(2) -0.02363(2) 0.02227(6) Uani 1 1 d . . . . .
O1C O 0.09039(14) 0.04531(8) -0.09424(5) 0.0299(4) Uani 1 1 d . . . . .
O2C O 0.21636(13) 0.01551(8) -0.05092(5) 0.0262(3) Uani 1 1 d . . . . .
N1C N -0.25948(15) 0.05061(8) -0.05419(5) 0.0209(4) Uani 1 1 d . . . . .
N2C N -0.18188(15) 0.12803(8) -0.01073(5) 0.0218(4) Uani 1 1 d . . . . .
C1C C -0.33608(19) 0.09611(11) -0.04879(7) 0.0256(5) Uani 1 1 d . . . . .
H1C H -0.409255 0.094584 -0.061334 0.031 Uiso 1 1 calc R U . . .
C2C C -0.29010(19) 0.14224(10) -0.02313(7) 0.0258(5) Uani 1 1 d . . . . .
H2C H -0.325183 0.178530 -0.014764 0.031 Uiso 1 1 calc R U . . .
C3C C -0.10452(19) 0.17129(10) 0.01285(7) 0.0242(5) Uani 1 1 d . . . . .
C4C C -0.0308(2) 0.20647(10) -0.00442(8) 0.0292(5) Uani 1 1 d . . . . .
C5C C 0.0432(2) 0.24862(11) 0.01896(9) 0.0356(6) Uani 1 1 d . . . . .
H5C H 0.094267 0.273056 0.008132 0.043 Uiso 1 1 calc R U . . .
C6C C 0.0432(2) 0.25517(11) 0.05748(9) 0.0378(6) Uani 1 1 d . . . . .
H6C H 0.093290 0.284428 0.072950 0.045 Uiso 1 1 calc R U . . .
C7C C -0.0293(2) 0.21950(11) 0.07379(8) 0.0348(6) Uani 1 1 d . . . . .
H7C H -0.027677 0.224324 0.100421 0.042 Uiso 1 1 calc R U . . .
C8C C -0.1047(2) 0.17657(10) 0.05194(7) 0.0279(5) Uani 1 1 d . . . . .
C9C C -0.0311(3) 0.20026(13) -0.04673(8) 0.0397(6) Uani 1 1 d . . . . .
H9C H -0.070138 0.160486 -0.057785 0.048 Uiso 1 1 calc R U . . .
C10C C 0.0870(3) 0.20057(14) -0.06024(10) 0.0505(8) Uani 1 1 d . . . . .
H10G H 0.081713 0.192668 -0.087794 0.076 Uiso 1 1 calc R U . . .
H10H H 0.129158 0.169178 -0.050416 0.076 Uiso 1 1 calc R U . . .
H10I H 0.125894 0.240047 -0.051202 0.076 Uiso 1 1 calc R U . . .
C11C C -0.0993(3) 0.24954(18) -0.06096(11) 0.0611(10) Uani 1 1 d . . . . .
H11G H -0.064353 0.289265 -0.049962 0.092 Uiso 1 1 calc R U . . .
H11H H -0.176347 0.246324 -0.053589 0.092 Uiso 1 1 calc R U . . .
H11I H -0.100778 0.244519 -0.088428 0.092 Uiso 1 1 calc R U . . .
C12C C -0.1855(2) 0.13745(11) 0.06961(7) 0.0335(6) Uani 1 1 d . . . . .
H12C H -0.203852 0.099254 0.051442 0.040 Uiso 1 1 calc R U . . .
C13C C -0.2962(3) 0.16828(14) 0.07650(9) 0.0428(7) Uani 1 1 d . . . . .
H13G H -0.346981 0.141774 0.087461 0.064 Uiso 1 1 calc R U . . .
H13H H -0.331702 0.176345 0.052586 0.064 Uiso 1 1 calc R U . . .
H13I H -0.280564 0.206392 0.093858 0.064 Uiso 1 1 calc R U . . .
C14C C -0.1332(3) 0.12050(13) 0.10615(8) 0.0439(7) Uani 1 1 d . . . . .
H14G H -0.119861 0.156846 0.125181 0.066 Uiso 1 1 calc R U . . .
H14H H -0.061647 0.101973 0.101587 0.066 Uiso 1 1 calc R U . . .
H14I H -0.184572 0.091797 0.115103 0.066 Uiso 1 1 calc R U . . .
C15C C -0.27582(18) 0.00272(10) -0.08560(7) 0.0233(4) Uani 1 1 d . . . . .
C16C C -0.26619(19) 0.01717(11) -0.12180(7) 0.0264(5) Uani 1 1 d . . . . .
C17C C -0.2843(2) -0.02923(12) -0.15243(7) 0.0336(5) Uani 1 1 d . . . . .
H17C H -0.277416 -0.020626 -0.177077 0.040 Uiso 1 1 calc R U . . .
C18C C -0.3119(2) -0.08750(13) -0.14755(8) 0.0402(6) Uani 1 1 d . . . . .
H18C H -0.327231 -0.118268 -0.168825 0.048 Uiso 1 1 calc R U . . .
C19C C -0.3175(2) -0.10121(12) -0.11178(8) 0.0379(6) Uani 1 1 d . . . . .
H19C H -0.334905 -0.141706 -0.108800 0.045 Uiso 1 1 calc R U . . .
C20C C -0.2980(2) -0.05683(11) -0.07991(7) 0.0273(5) Uani 1 1 d . . . . .
C21C C -0.2354(2) 0.08103(12) -0.12807(7) 0.0319(5) Uani 1 1 d . . . . .
H21C H -0.209989 0.105511 -0.103030 0.038 Uiso 1 1 calc R U . . .
C22C C -0.1383(3) 0.08288(15) -0.15346(9) 0.0455(7) Uani 1 1 d . . . . .
H22G H -0.073579 0.063885 -0.142863 0.068 Uiso 1 1 calc R U . . .
H22H H -0.116890 0.124905 -0.155038 0.068 Uiso 1 1 calc R U . . .
H22I H -0.162329 0.061016 -0.178667 0.068 Uiso 1 1 calc R U . . .
C23C C -0.3370(3) 0.11075(13) -0.14454(9) 0.0410(6) Uani 1 1 d . . . . .
H23G H -0.363248 0.087907 -0.169297 0.062 Uiso 1 1 calc R U . . .
H23H H -0.314944 0.152280 -0.147105 0.062 Uiso 1 1 calc R U . . .
H23I H -0.397720 0.111038 -0.127731 0.062 Uiso 1 1 calc R U . . .
C24C C -0.3006(2) -0.07242(11) -0.04060(8) 0.0303(5) Uani 1 1 d . . . . .
H24C H -0.250412 -0.041357 -0.023495 0.036 Uiso 1 1 calc R U . . .
C25C C -0.4173(3) -0.06801(17) -0.02665(10) 0.0497(8) Uani 1 1 d . . . . .
H25G H -0.440765 -0.026568 -0.025621 0.075 Uiso 1 1 calc R U . . .
H25H H -0.415872 -0.079044 -0.001460 0.075 Uiso 1 1 calc R U . . .
H25I H -0.470686 -0.095562 -0.043859 0.075 Uiso 1 1 calc R U . . .
C26C C -0.2536(3) -0.13362(13) -0.03716(10) 0.0493(8) Uani 1 1 d . . . . .
H26G H -0.304556 -0.165783 -0.051624 0.074 Uiso 1 1 calc R U . . .
H26H H -0.246777 -0.138685 -0.010670 0.074 Uiso 1 1 calc R U . . .
H26I H -0.179368 -0.135658 -0.046998 0.074 Uiso 1 1 calc R U . . .
C27C C 0.1934(2) 0.03846(11) -0.10928(8) 0.0295(5) Uani 1 1 d . . . . .
C28C C 0.2216(3) 0.04535(16) -0.14454(9) 0.0472(7) Uani 1 1 d . . . . .
H28C H 0.169278 0.057890 -0.162490 0.057 Uiso 1 1 calc R U . . .
C29C C 0.3312(3) 0.03291(17) -0.15249(10) 0.0530(8) Uani 1 1 d . . . . .
H29C H 0.354842 0.037717 -0.176401 0.064 Uiso 1 1 calc R U . . .
C30C C 0.4071(3) 0.01366(15) -0.12642(10) 0.0474(7) Uani 1 1 d . . . . .
H30C H 0.480812 0.004878 -0.133027 0.057 Uiso 1 1 calc R U . . .
C31C C 0.3772(2) 0.00702(12) -0.09094(9) 0.0361(6) Uani 1 1 d . . . . .
H31C H 0.428607 -0.006019 -0.072912 0.043 Uiso 1 1 calc R U . . .
C32C C 0.2691(2) 0.02029(10) -0.08318(7) 0.0258(5) Uani 1 1 d . . . . .
B1C B -0.1600(2) 0.06994(11) -0.03005(7) 0.0191(4) Uani 1 1 d . . . . .
B2C B 0.1064(2) 0.03017(11) -0.05875(8) 0.0232(5) Uani 1 1 d . . . . .
Ge1D Ge 0.50537(3) 0.46318(2) 0.01740(2) 0.02834(7) Uani 1 1 d . . . . .
O1D O 0.46820(16) 0.32624(8) 0.00274(6) 0.0352(4) Uani 1 1 d . . . . .
O2D O 0.45665(16) 0.36731(7) -0.05111(5) 0.0321(4) Uani 1 1 d . . . . .
N1D N 0.67830(16) 0.49296(8) 0.08726(6) 0.0235(4) Uani 1 1 d . . . . .
N2D N 0.49976(17) 0.49110(9) 0.10462(6) 0.0264(4) Uani 1 1 d . . . . .
C1D C 0.6805(2) 0.50882(11) 0.12616(7) 0.0278(5) Uani 1 1 d . . . . .
H1D H 0.746558 0.518725 0.142773 0.033 Uiso 1 1 calc R U . . .
C2D C 0.5748(2) 0.50796(12) 0.13657(7) 0.0305(5) Uani 1 1 d . . . . .
H2D H 0.554361 0.517322 0.161638 0.037 Uiso 1 1 calc R U . . .
C3D C 0.3824(2) 0.47758(13) 0.10848(7) 0.0325(5) Uani 1 1 d . . . . .
C4D C 0.3501(2) 0.41915(14) 0.11414(8) 0.0388(6) Uani 1 1 d . . . . .
C5D C 0.2373(3) 0.40755(16) 0.12023(9) 0.0491(8) Uani 1 1 d . . . . .
H5D H 0.213282 0.368676 0.124661 0.059 Uiso 1 1 calc R U . . .
C6D C 0.1608(3) 0.45168(19) 0.11990(11) 0.0583(9) Uani 1 1 d . . . . .
H6D H 0.084585 0.443011 0.124008 0.070 Uiso 1 1 calc R U . . .
C7D C 0.1943(3) 0.50813(19) 0.11365(11) 0.0590(10) Uani 1 1 d . . . . .
H7D H 0.140561 0.538060 0.113436 0.071 Uiso 1 1 calc R U . . .
C8D C 0.3058(2) 0.52261(15) 0.10759(9) 0.0444(7) Uani 1 1 d . . . . .
C9D C 0.4332(3) 0.37046(14) 0.11545(10) 0.0495(8) Uani 1 1 d . . . . .
H9D H 0.502137 0.383394 0.104058 0.059 Uiso 1 1 calc R U . . .
C10D C 0.3881(4) 0.30973(16) 0.09274(12) 0.0681(11) Uani 1 1 d . . . . .
H10J H 0.448576 0.281493 0.091158 0.102 Uiso 1 1 calc R U . . .
H10K H 0.360661 0.315367 0.067352 0.102 Uiso 1 1 calc R U . . .
H10L H 0.326318 0.293433 0.105158 0.102 Uiso 1 1 calc R U . . .
C11D C 0.4683(4) 0.36318(17) 0.15609(13) 0.0671(11) Uani 1 1 d . . . . .
H11J H 0.402741 0.349081 0.167706 0.101 Uiso 1 1 calc R U . . .
H11K H 0.498136 0.402116 0.170308 0.101 Uiso 1 1 calc R U . . .
H11L H 0.526368 0.333685 0.156236 0.101 Uiso 1 1 calc R U . . .
C12D C 0.3397(3) 0.58571(17) 0.10055(12) 0.0568(10) Uani 1 1 d . . . . .
H12D H 0.420796 0.586344 0.095358 0.068 Uiso 1 1 calc R U . . .
C13D C 0.3272(4) 0.63372(19) 0.13489(14) 0.0728(12) Uani 1 1 d . . . . .
H13J H 0.247698 0.635229 0.139878 0.109 Uiso 1 1 calc R U . . .
H13K H 0.354669 0.673155 0.129966 0.109 Uiso 1 1 calc R U . . .
H13L H 0.371066 0.623484 0.156807 0.109 Uiso 1 1 calc R U . . .
C14D C 0.2715(3) 0.6007(2) 0.06603(13) 0.0702(12) Uani 1 1 d . . . . .
H14J H 0.283686 0.570886 0.043993 0.105 Uiso 1 1 calc R U . . .
H14K H 0.295650 0.640998 0.061677 0.105 Uiso 1 1 calc R U . . .
H14L H 0.191384 0.599705 0.070279 0.105 Uiso 1 1 calc R U . . .
C15D C 0.7805(2) 0.48134(11) 0.06956(7) 0.0276(5) Uani 1 1 d . . . . .
C16D C 0.8106(2) 0.42137(12) 0.06031(9) 0.0368(6) Uani 1 1 d . . . . .
C17D C 0.9137(3) 0.41095(14) 0.04544(10) 0.0456(7) Uani 1 1 d . . . . .
H17D H 0.935306 0.370689 0.038968 0.055 Uiso 1 1 calc R U . . .
C18D C 0.9845(3) 0.45800(15) 0.04000(9) 0.0471(7) Uani 1 1 d . . . . .
H18D H 1.055368 0.450107 0.030529 0.056 Uiso 1 1 calc R U . . .
C19D C 0.9529(2) 0.51697(14) 0.04829(9) 0.0408(6) Uani 1 1 d . . . . .
H19D H 1.001721 0.549113 0.043889 0.049 Uiso 1 1 calc R U . . .
C20D C 0.8502(2) 0.52964(12) 0.06304(8) 0.0319(5) Uani 1 1 d . . . . .
C21D C 0.7359(3) 0.36873(13) 0.06756(11) 0.0502(8) Uani 1 1 d . . . . .
H21D H 0.657353 0.382403 0.068388 0.060 Uiso 1 1 calc R U . . .
C22D C 0.7341(3) 0.31405(14) 0.03651(11) 0.0541(9) Uani 1 1 d . . . . .
H22J H 0.806811 0.295479 0.037746 0.081 Uiso 1 1 calc R U . . .
H22K H 0.720149 0.326877 0.011976 0.081 Uiso 1 1 calc R U . . .
H22L H 0.674264 0.284673 0.039868 0.081 Uiso 1 1 calc R U . . .
C23D C 0.7713(5) 0.35196(15) 0.10586(12) 0.0769(14) Uani 1 1 d . . . . .
H23J H 0.722129 0.318284 0.110344 0.115 Uiso 1 1 calc R U . . .
H23K H 0.765241 0.386803 0.125538 0.115 Uiso 1 1 calc R U . . .
H23L H 0.849346 0.340032 0.106298 0.115 Uiso 1 1 calc R U . . .
C24D C 0.8174(2) 0.59471(11) 0.07089(9) 0.0355(6) Uani 1 1 d . . . . .
H24D H 0.740828 0.594999 0.080353 0.043 Uiso 1 1 calc R U . . .
C25D C 0.8992(3) 0.63315(14) 0.10116(10) 0.0483(7) Uani 1 1 d . . . . .
H25J H 0.973717 0.635988 0.091703 0.072 Uiso 1 1 calc R U . . .
H25K H 0.904510 0.614296 0.123831 0.072 Uiso 1 1 calc R U . . .
H25L H 0.871565 0.673679 0.107227 0.072 Uiso 1 1 calc R U . . .
C26D C 0.8111(2) 0.62172(13) 0.03450(9) 0.0415(7) Uani 1 1 d . . . . .
H26J H 0.779321 0.661429 0.039059 0.062 Uiso 1 1 calc R U . . .
H26K H 0.763227 0.595022 0.014983 0.062 Uiso 1 1 calc R U . . .
H26L H 0.886896 0.625973 0.026196 0.062 Uiso 1 1 calc R U . . .
C27D C 0.4452(2) 0.28079(11) -0.02769(9) 0.0352(6) Uani 1 1 d . . . . .
C28D C 0.4294(3) 0.21952(13) -0.02810(12) 0.0536(9) Uani 1 1 d . . . . .
H28D H 0.434551 0.202409 -0.005669 0.064 Uiso 1 1 calc R U . . .
C29D C 0.4054(3) 0.18441(13) -0.06327(14) 0.0638(12) Uani 1 1 d . . . . .
H29D H 0.393349 0.142002 -0.064917 0.077 Uiso 1 1 calc R U . . .
C30D C 0.3986(3) 0.20897(16) -0.09579(13) 0.0640(11) Uani 1 1 d . . . . .
H30D H 0.382737 0.183107 -0.119247 0.077 Uiso 1 1 calc R U . . .
C31D C 0.4143(3) 0.27097(15) -0.09519(10) 0.0535(8) Uani 1 1 d . . . . .
H31D H 0.409113 0.288333 -0.117521 0.064 Uiso 1 1 calc R U . . .
C32D C 0.4378(2) 0.30529(11) -0.06028(8) 0.0338(6) Uani 1 1 d . . . . .
B1D B 0.5634(2) 0.48193(11) 0.07242(7) 0.0227(5) Uani 1 1 d . . . . .
B2D B 0.4748(2) 0.37892(12) -0.01237(8) 0.0268(5) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0918
0 1 -1 0.1147
-1 -1 2 0.1258
1 1 -2 0.1513
-2 -1 -1 0.1520
1 -1 1 0.1335
-1 -1 -2 0.1258
1 -1 2 0.1136
1 1 2 0.1216
-1 2 1 0.1789
1 -1 -1 0.1482
0 -1 -2 0.0950
0 2 1 0.1123
0 0 1 0.0475
0 0 -1 0.0760
1 -2 -1 0.1304
-1 -2 2 0.1196
-1 1 -2 0.1672
0 1 0 0.1115
-1 2 -1 0.1734
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
B1A Ge1A Ge2A 122.04(8) . . ?
B1A Ge1A B2A 123.43(11) . . ?
B2A Ge1A Ge2A 112.76(8) . . ?
B3A Ge2A Ge1A 116.11(8) . . ?
B4A Ge2A Ge1A 120.32(7) . . ?
B4A Ge2A B3A 122.80(10) . . ?
B2A O1A C27A 104.8(2) . . ?
B2A O2A C32A 105.19(19) . . ?
B3A O3A C33A 105.2(2) . . ?
C34A O4A B3A 105.2(2) . . ?
C1A N1A C15A 120.1(2) . . ?
C1A N1A B1A 108.3(2) . . ?
B1A N1A C15A 131.1(2) . . ?
C2A N2A C3A 120.3(2) . . ?
C2A N2A B1A 107.9(2) . . ?
C3A N2A B1A 130.8(2) . . ?
C40A N3A C41A 120.4(2) . . ?
C40A N3A B4A 108.3(2) . . ?
C41A N3A B4A 130.4(2) . . ?
C39A N4A C53A 119.9(2) . . ?
C39A N4A B4A 108.4(2) . . ?
B4A N4A C53A 131.1(2) . . ?
N1A C1A H1A 125.2 . . ?
C2A C1A N1A 109.6(2) . . ?
C2A C1A H1A 125.2 . . ?
N2A C2A H2A 125.3 . . ?
C1A C2A N2A 109.3(2) . . ?
C1A C2A H2A 125.3 . . ?
C4A C3A N2A 119.7(2) . . ?
C4A C3A C8A 121.5(3) . . ?
C8A C3A N2A 118.7(3) . . ?
C3A C4A C9A 121.9(2) . . ?
C5A C4A C3A 118.4(3) . . ?
C5A C4A C9A 119.7(3) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A C4A 121.6(3) . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A H6A 120.7 . . ?
C5A C6A C7A 118.7(3) . . ?
C7A C6A H6A 120.7 . . ?
C6A C7A H7A 119.0 . . ?
C6A C7A C8A 122.0(3) . . ?
C8A C7A H7A 119.0 . . ?
C3A C8A C12A 121.4(3) . . ?
C7A C8A C3A 117.7(3) . . ?
C7A C8A C12A 120.9(3) . . ?
C4A C9A H9A 107.8 . . ?
C4A C9A C10A 111.1(2) . . ?
C4A C9A C11A 111.8(3) . . ?
C10A C9A H9A 107.8 . . ?
C10A C9A C11A 110.3(3) . . ?
C11A C9A H9A 107.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8A C12A H12A 107.5 . . ?
C8A C12A C13A 113.6(3) . . ?
C8A C12A C14A 110.3(3) . . ?
C13A C12A H12A 107.5 . . ?
C13A C12A C14A 110.2(3) . . ?
C14A C12A H12A 107.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A N1A 119.6(2) . . ?
C20A C15A N1A 118.7(3) . . ?
C20A C15A C16A 121.7(3) . . ?
C15A C16A C21A 120.8(3) . . ?
C17A C16A C15A 118.1(3) . . ?
C17A C16A C21A 121.0(3) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A C16A 120.9(3) . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.1(3) . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(3) . . ?
C20A C19A H19A 119.2 . . ?
C15A C20A C24A 121.9(3) . . ?
C19A C20A C15A 117.6(3) . . ?
C19A C20A C24A 120.4(3) . . ?
C16A C21A H21A 107.7 . . ?
C16A C21A C23A 109.3(3) . . ?
C22A C21A C16A 113.0(3) . . ?
C22A C21A H21A 107.7 . . ?
C22A C21A C23A 111.3(3) . . ?
C23A C21A H21A 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C24A H24A 107.2 . . ?
C25A C24A C20A 112.5(3) . . ?
C25A C24A H24A 107.2 . . ?
C25A C24A C26A 110.4(4) . . ?
C26A C24A C20A 111.9(3) . . ?
C26A C24A H24A 107.2 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O1A C27A C28A 128.9(3) . . ?
C32A C27A O1A 109.6(2) . . ?
C32A C27A C28A 121.5(3) . . ?
C27A C28A H28A 122.0 . . ?
C27A C28A C29A 116.1(3) . . ?
C29A C28A H28A 122.0 . . ?
C28A C29A H29A 118.9 . . ?
C30A C29A C28A 122.2(3) . . ?
C30A C29A H29A 118.9 . . ?
C29A C30A H30A 119.3 . . ?
C29A C30A C31A 121.4(3) . . ?
C31A C30A H30A 119.3 . . ?
C30A C31A H31A 122.0 . . ?
C32A C31A C30A 116.0(3) . . ?
C32A C31A H31A 122.0 . . ?
C27A C32A O2A 108.8(2) . . ?
C27A C32A C31A 122.8(3) . . ?
C31A C32A O2A 128.3(3) . . ?
C34A C33A O3A 109.3(2) . . ?
C34A C33A C38A 122.3(3) . . ?
C38A C33A O3A 128.4(3) . . ?
C33A C34A O4A 109.0(2) . . ?
C33A C34A C35A 121.9(3) . . ?
C35A C34A O4A 129.1(3) . . ?
C34A C35A H35A 121.7 . . ?
C34A C35A C36A 116.7(3) . . ?
C36A C35A H35A 121.7 . . ?
C35A C36A H36A 119.3 . . ?
C37A C36A C35A 121.4(3) . . ?
C37A C36A H36A 119.3 . . ?
C36A C37A H37A 119.2 . . ?
C36A C37A C38A 121.6(3) . . ?
C38A C37A H37A 119.2 . . ?
C33A C38A C37A 116.2(3) . . ?
C33A C38A H38A 121.9 . . ?
C37A C38A H38A 121.9 . . ?
N4A C39A H39A 125.4 . . ?
C40A C39A N4A 109.2(2) . . ?
C40A C39A H39A 125.4 . . ?
N3A C40A H40A 125.3 . . ?
C39A C40A N3A 109.3(2) . . ?
C39A C40A H40A 125.3 . . ?
C42A C41A N3A 118.8(2) . . ?
C46A C41A N3A 120.1(2) . . ?
C46A C41A C42A 121.0(2) . . ?
C41A C42A C47A 121.7(2) . . ?
C43A C42A C41A 118.1(3) . . ?
C43A C42A C47A 120.1(3) . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A C42A 121.2(3) . . ?
C44A C43A H43A 119.4 . . ?
C43A C44A H44A 120.1 . . ?
C45A C44A C43A 119.7(3) . . ?
C45A C44A H44A 120.1 . . ?
C44A C45A H45A 119.2 . . ?
C44A C45A C46A 121.6(3) . . ?
C46A C45A H45A 119.2 . . ?
C41A C46A C50A 122.1(2) . . ?
C45A C46A C41A 118.2(2) . . ?
C45A C46A C50A 119.6(2) . . ?
C42A C47A H47A 107.7 . . ?
C42A C47A C48A 112.6(3) . . ?
C42A C47A C49A 109.5(3) . . ?
C48A C47A H47A 107.7 . . ?
C48A C47A C49A 111.6(3) . . ?
C49A C47A H47A 107.7 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46A C50A H50A 108.0 . . ?
C46A C50A C51A 111.9(3) . . ?
C46A C50A C52A 109.8(2) . . ?
C51A C50A H50A 108.0 . . ?
C52A C50A H50A 108.0 . . ?
C52A C50A C51A 110.9(2) . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C54A C53A N4A 118.6(3) . . ?
C54A C53A C58A 122.0(3) . . ?
C58A C53A N4A 119.3(3) . . ?
C53A C54A C59A 122.1(3) . . ?
C55A C54A C53A 118.0(3) . . ?
C55A C54A C59A 119.8(3) . . ?
C54A C55A H55A 119.6 . . ?
C56A C55A C54A 120.9(3) . . ?
C56A C55A H55A 119.6 . . ?
C55A C56A H56A 119.8 . . ?
C55A C56A C57A 120.4(3) . . ?
C57A C56A H56A 119.8 . . ?
C56A C57A H57A 119.3 . . ?
C56A C57A C58A 121.3(4) . . ?
C58A C57A H57A 119.3 . . ?
C53A C58A C62A 122.9(3) . . ?
C57A C58A C53A 117.4(3) . . ?
C57A C58A C62A 119.7(3) . . ?
C54A C59A H59A 107.5 . . ?
C54A C59A C60A 113.4(3) . . ?
C54A C59A C61A 110.9(3) . . ?
C60A C59A H59A 107.5 . . ?
C60A C59A C61A 109.7(3) . . ?
C61A C59A H59A 107.5 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59A C61A H61A 109.5 . . ?
C59A C61A H61B 109.5 . . ?
C59A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C58A C62A H62A 107.9 . . ?
C58A C62A C63A 111.6(3) . . ?
C58A C62A C64A 110.7(3) . . ?
C63A C62A H62A 107.9 . . ?
C63A C62A C64A 110.5(3) . . ?
C64A C62A H62A 107.9 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
N1A B1A Ge1A 129.5(2) . . ?
N1A B1A N2A 104.9(2) . . ?
N2A B1A Ge1A 125.5(2) . . ?
O1A B2A Ge1A 125.1(2) . . ?
O2A B2A Ge1A 123.21(18) . . ?
O2A B2A O1A 111.6(2) . . ?
O3A B3A Ge2A 123.16(18) . . ?
O3A B3A O4A 111.4(2) . . ?
O4A B3A Ge2A 125.4(2) . . ?
N3A B4A Ge2A 126.07(19) . . ?
N4A B4A Ge2A 129.08(18) . . ?
N4A B4A N3A 104.8(2) . . ?
B1B Ge1B Ge2B 122.56(7) . . ?
B2B Ge1B Ge2B 116.38(8) . . ?
B2B Ge1B B1B 120.87(10) . . ?
B3B Ge2B Ge1B 116.77(7) . . ?
B4B Ge2B Ge1B 120.66(7) . . ?
B4B Ge2B B3B 122.53(10) . . ?
C27B O1B B2B 105.33(19) . . ?
B2B O2B C32B 105.22(19) . . ?
C33B O3B B3B 105.11(19) . . ?
B3B O4B C34B 105.11(19) . . ?
C1B N1B C15B 121.34(19) . . ?
C1B N1B B1B 107.86(19) . . ?
B1B N1B C15B 128.80(19) . . ?
C2B N2B C3B 123.68(19) . . ?
C2B N2B B1B 108.24(19) . . ?
B1B N2B C3B 127.82(19) . . ?
C40B N3B C41B 121.59(19) . . ?
C40B N3B B4B 108.12(19) . . ?
B4B N3B C41B 128.69(19) . . ?
C39B N4B C53B 121.26(19) . . ?
C39B N4B B4B 108.18(19) . . ?
B4B N4B C53B 129.05(19) . . ?
N1B C1B H1B 125.2 . . ?
C2B C1B N1B 109.6(2) . . ?
C2B C1B H1B 125.2 . . ?
N2B C2B H2B 125.5 . . ?
C1B C2B N2B 109.0(2) . . ?
C1B C2B H2B 125.5 . . ?
C4B C3B N2B 119.1(2) . . ?
C4B C3B C8B 122.3(2) . . ?
C8B C3B N2B 118.5(2) . . ?
C3B C4B C5B 117.8(2) . . ?
C3B C4B C9B 121.2(2) . . ?
C5B C4B C9B 121.0(2) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B C4B 121.1(3) . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.1(2) . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 119.3 . . ?
C6B C7B C8B 121.4(3) . . ?
C8B C7B H7B 119.3 . . ?
C3B C8B C12B 121.9(2) . . ?
C7B C8B C3B 117.3(3) . . ?
C7B C8B C12B 120.7(2) . . ?
C4B C9B H9B 107.7 . . ?
C4B C9B C10B 112.5(2) . . ?
C4B C9B C11B 111.5(2) . . ?
C10B C9B H9B 107.7 . . ?
C11B C9B H9B 107.7 . . ?
C11B C9B C10B 109.5(3) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C8B C12B H12B 107.7 . . ?
C8B C12B C13B 113.3(3) . . ?
C8B C12B C14B 110.1(3) . . ?
C13B C12B H12B 107.7 . . ?
C14B C12B H12B 107.7 . . ?
C14B C12B C13B 110.1(3) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B N1B 120.2(2) . . ?
C16B C15B C20B 121.9(2) . . ?
C20B C15B N1B 117.9(2) . . ?
C15B C16B C21B 122.0(2) . . ?
C17B C16B C15B 117.7(2) . . ?
C17B C16B C21B 120.2(2) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B C16B 121.3(3) . . ?
C18B C17B H17B 119.4 . . ?
C17B C18B H18B 120.1 . . ?
C19B C18B C17B 119.8(3) . . ?
C19B C18B H18B 120.1 . . ?
C18B C19B H19B 119.3 . . ?
C18B C19B C20B 121.4(3) . . ?
C20B C19B H19B 119.3 . . ?
C15B C20B C24B 122.2(2) . . ?
C19B C20B C15B 117.8(2) . . ?
C19B C20B C24B 120.0(2) . . ?
C16B C21B H21B 107.1 . . ?
C16B C21B C22B 113.3(2) . . ?
C16B C21B C23B 111.3(2) . . ?
C22B C21B H21B 107.1 . . ?
C23B C21B H21B 107.1 . . ?
C23B C21B C22B 110.8(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C20B C24B H24B 107.9 . . ?
C20B C24B C25B 111.4(2) . . ?
C20B C24B C26B 111.6(2) . . ?
C25B C24B H24B 107.9 . . ?
C26B C24B H24B 107.9 . . ?
C26B C24B C25B 110.1(2) . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B O1B 128.7(3) . . ?
C32B C27B O1B 109.5(2) . . ?
C32B C27B C28B 121.8(3) . . ?
C27B C28B H28B 121.9 . . ?
C27B C28B C29B 116.2(3) . . ?
C29B C28B H28B 121.9 . . ?
C28B C29B H29B 119.3 . . ?
C30B C29B C28B 121.5(3) . . ?
C30B C29B H29B 119.3 . . ?
C29B C30B H30B 119.3 . . ?
C29B C30B C31B 121.5(3) . . ?
C31B C30B H30B 119.3 . . ?
C30B C31B H31B 122.0 . . ?
C32B C31B C30B 116.1(3) . . ?
C32B C31B H31B 122.0 . . ?
C27B C32B O2B 108.9(2) . . ?
C31B C32B O2B 128.2(2) . . ?
C31B C32B C27B 122.9(3) . . ?
C34B C33B O3B 109.2(2) . . ?
C38B C33B O3B 128.1(2) . . ?
C38B C33B C34B 122.6(3) . . ?
C33B C34B O4B 109.2(2) . . ?
C35B C34B O4B 128.7(2) . . ?
C35B C34B C33B 122.1(3) . . ?
C34B C35B H35B 122.0 . . ?
C34B C35B C36B 115.9(3) . . ?
C36B C35B H35B 122.0 . . ?
C35B C36B H36B 119.0 . . ?
C37B C36B C35B 122.0(3) . . ?
C37B C36B H36B 119.0 . . ?
C36B C37B H37B 119.4 . . ?
C36B C37B C38B 121.3(3) . . ?
C38B C37B H37B 119.4 . . ?
C33B C38B C37B 116.1(3) . . ?
C33B C38B H38B 122.0 . . ?
C37B C38B H38B 122.0 . . ?
N4B C39B H39B 125.5 . . ?
C40B C39B N4B 109.0(2) . . ?
C40B C39B H39B 125.5 . . ?
N3B C40B H40B 125.4 . . ?
C39B C40B N3B 109.3(2) . . ?
C39B C40B H40B 125.4 . . ?
C42B C41B N3B 118.1(2) . . ?
C46B C41B N3B 120.2(2) . . ?
C46B C41B C42B 121.7(2) . . ?
C41B C42B C47B 122.1(2) . . ?
C43B C42B C41B 117.7(3) . . ?
C43B C42B C47B 120.2(2) . . ?
C42B C43B H43B 119.3 . . ?
C44B C43B C42B 121.4(3) . . ?
C44B C43B H43B 119.3 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 120.1(3) . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B H45B 119.4 . . ?
C44B C45B C46B 121.1(3) . . ?
C46B C45B H45B 119.4 . . ?
C41B C46B C50B 121.3(2) . . ?
C45B C46B C41B 117.9(3) . . ?
C45B C46B C50B 120.8(3) . . ?
C42B C47B H47B 107.5 . . ?
C42B C47B C48B 112.3(3) . . ?
C42B C47B C49B 110.8(3) . . ?
C48B C47B H47B 107.5 . . ?
C48B C47B C49B 111.2(3) . . ?
C49B C47B H47B 107.5 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C46B C50B H50B 107.5 . . ?
C46B C50B C51B 111.3(2) . . ?
C46B C50B C52B 112.0(3) . . ?
C51B C50B H50B 107.5 . . ?
C51B C50B C52B 110.7(3) . . ?
C52B C50B H50B 107.5 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50B C52B H52D 109.5 . . ?
C50B C52B H52E 109.5 . . ?
C50B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C54B C53B N4B 118.3(2) . . ?
C58B C53B N4B 120.0(2) . . ?
C58B C53B C54B 121.6(2) . . ?
C53B C54B C59B 122.5(2) . . ?
C55B C54B C53B 118.1(2) . . ?
C55B C54B C59B 119.4(2) . . ?
C54B C55B H55B 119.5 . . ?
C56B C55B C54B 121.0(3) . . ?
C56B C55B H55B 119.5 . . ?
C55B C56B H56B 120.1 . . ?
C57B C56B C55B 119.9(3) . . ?
C57B C56B H56B 120.1 . . ?
C56B C57B H57B 119.1 . . ?
C56B C57B C58B 121.8(3) . . ?
C58B C57B H57B 119.1 . . ?
C53B C58B C62B 121.2(2) . . ?
C57B C58B C53B 117.6(3) . . ?
C57B C58B C62B 121.3(2) . . ?
C54B C59B H59B 107.5 . . ?
C54B C59B C61B 111.4(2) . . ?
C60B C59B C54B 112.5(2) . . ?
C60B C59B H59B 107.5 . . ?
C60B C59B C61B 110.1(2) . . ?
C61B C59B H59B 107.5 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C59B C61B H61D 109.5 . . ?
C59B C61B H61E 109.5 . . ?
C59B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C58B C62B H62B 107.0 . . ?
C58B C62B C63B 111.8(2) . . ?
C58B C62B C64B 113.0(3) . . ?
C63B C62B H62B 107.0 . . ?
C63B C62B C64B 110.6(2) . . ?
C64B C62B H62B 107.0 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
N1B B1B Ge1B 128.32(17) . . ?
N2B B1B Ge1B 126.44(17) . . ?
N2B B1B N1B 105.24(19) . . ?
O1B B2B Ge1B 124.29(18) . . ?
O1B B2B O2B 111.0(2) . . ?
O2B B2B Ge1B 124.64(18) . . ?
O3B B3B Ge2B 123.96(18) . . ?
O4B B3B Ge2B 124.54(17) . . ?
O4B B3B O3B 111.4(2) . . ?
N3B B4B Ge2B 125.96(17) . . ?
N3B B4B N4B 105.41(19) . . ?
N4B B4B Ge2B 128.62(18) . . ?
B1C Ge1C Ge1C 122.41(7) . 2 ?
B2C Ge1C Ge1C 116.55(7) . 2 ?
B2C Ge1C B1C 120.97(10) . . ?
B2C O1C C27C 105.17(19) . . ?
C32C O2C B2C 105.16(18) . . ?
C1C N1C C15C 121.13(18) . . ?
C1C N1C B1C 108.00(18) . . ?
B1C N1C C15C 129.12(19) . . ?
C2C N2C C3C 122.51(19) . . ?
C2C N2C B1C 108.53(18) . . ?
B1C N2C C3C 128.21(19) . . ?
N1C C1C H1C 125.2 . . ?
C2C C1C N1C 109.54(19) . . ?
C2C C1C H1C 125.2 . . ?
N2C C2C H2C 125.6 . . ?
C1C C2C N2C 108.8(2) . . ?
C1C C2C H2C 125.6 . . ?
C4C C3C N2C 118.4(2) . . ?
C8C C3C N2C 119.1(2) . . ?
C8C C3C C4C 122.5(2) . . ?
C3C C4C C9C 122.0(2) . . ?
C5C C4C C3C 117.6(3) . . ?
C5C C4C C9C 120.4(2) . . ?
C4C C5C H5C 119.6 . . ?
C6C C5C C4C 120.9(3) . . ?
C6C C5C H5C 119.6 . . ?
C5C C6C H6C 119.8 . . ?
C5C C6C C7C 120.5(2) . . ?
C7C C6C H6C 119.8 . . ?
C6C C7C H7C 119.4 . . ?
C6C C7C C8C 121.3(3) . . ?
C8C C7C H7C 119.4 . . ?
C3C C8C C12C 121.0(2) . . ?
C7C C8C C3C 117.3(2) . . ?
C7C C8C C12C 121.7(2) . . ?
C4C C9C H9C 107.5 . . ?
C4C C9C C10C 113.0(3) . . ?
C4C C9C C11C 110.0(3) . . ?
C10C C9C H9C 107.5 . . ?
C10C C9C C11C 111.1(3) . . ?
C11C C9C H9C 107.5 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C9C C11C H11G 109.5 . . ?
C9C C11C H11H 109.5 . . ?
C9C C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C8C C12C H12C 107.7 . . ?
C8C C12C C13C 111.3(2) . . ?
C8C C12C C14C 112.1(2) . . ?
C13C C12C H12C 107.7 . . ?
C14C C12C H12C 107.7 . . ?
C14C C12C C13C 110.2(2) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C16C C15C N1C 118.0(2) . . ?
C20C C15C N1C 120.2(2) . . ?
C20C C15C C16C 121.8(2) . . ?
C15C C16C C21C 122.1(2) . . ?
C17C C16C C15C 118.0(2) . . ?
C17C C16C C21C 119.8(2) . . ?
C16C C17C H17C 119.5 . . ?
C18C C17C C16C 121.0(3) . . ?
C18C C17C H17C 119.5 . . ?
C17C C18C H18C 119.9 . . ?
C17C C18C C19C 120.2(3) . . ?
C19C C18C H18C 119.9 . . ?
C18C C19C H19C 119.3 . . ?
C18C C19C C20C 121.4(3) . . ?
C20C C19C H19C 119.3 . . ?
C15C C20C C24C 121.3(2) . . ?
C19C C20C C15C 117.5(2) . . ?
C19C C20C C24C 121.3(2) . . ?
C16C C21C H21C 107.7 . . ?
C16C C21C C22C 112.1(2) . . ?
C16C C21C C23C 111.8(2) . . ?
C22C C21C H21C 107.7 . . ?
C23C C21C H21C 107.7 . . ?
C23C C21C C22C 109.7(2) . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C20C C24C H24C 106.8 . . ?
C20C C24C C25C 111.9(2) . . ?
C20C C24C C26C 113.0(2) . . ?
C25C C24C H24C 106.8 . . ?
C25C C24C C26C 111.2(2) . . ?
C26C C24C H24C 106.8 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C28C C27C O1C 128.8(2) . . ?
C28C C27C C32C 122.0(3) . . ?
C32C C27C O1C 109.1(2) . . ?
C27C C28C H28C 121.9 . . ?
C27C C28C C29C 116.2(3) . . ?
C29C C28C H28C 121.9 . . ?
C28C C29C H29C 119.1 . . ?
C30C C29C C28C 121.8(3) . . ?
C30C C29C H29C 119.1 . . ?
C29C C30C H30C 119.4 . . ?
C31C C30C C29C 121.2(3) . . ?
C31C C30C H30C 119.4 . . ?
C30C C31C H31C 121.7 . . ?
C32C C31C C30C 116.5(3) . . ?
C32C C31C H31C 121.7 . . ?
C27C C32C O2C 109.1(2) . . ?
C31C C32C O2C 128.6(2) . . ?
C31C C32C C27C 122.2(2) . . ?
N1C B1C Ge1C 128.56(17) . . ?
N2C B1C Ge1C 126.34(17) . . ?
N2C B1C N1C 105.10(18) . . ?
O1C B2C Ge1C 124.25(17) . . ?
O1C B2C O2C 111.4(2) . . ?
O2C B2C Ge1C 124.29(18) . . ?
B1D Ge1D Ge1D 120.37(7) . 2_665 ?
B1D Ge1D B2D 124.79(11) . . ?
B2D Ge1D Ge1D 114.26(8) . 2_665 ?
C27D O1D B2D 105.2(2) . . ?
B2D O2D C32D 105.4(2) . . ?
C1D N1D C15D 120.5(2) . . ?
C1D N1D B1D 108.27(19) . . ?
B1D N1D C15D 130.5(2) . . ?
C2D N2D C3D 120.2(2) . . ?
C2D N2D B1D 108.2(2) . . ?
B1D N2D C3D 130.9(2) . . ?
N1D C1D H1D 125.3 . . ?
C2D C1D N1D 109.5(2) . . ?
C2D C1D H1D 125.3 . . ?
N2D C2D H2D 125.4 . . ?
C1D C2D N2D 109.2(2) . . ?
C1D C2D H2D 125.4 . . ?
C4D C3D N2D 118.0(2) . . ?
C8D C3D N2D 119.8(2) . . ?
C8D C3D C4D 122.2(3) . . ?
C3D C4D C9D 122.3(3) . . ?
C5D C4D C3D 117.5(3) . . ?
C5D C4D C9D 120.1(3) . . ?
C4D C5D H5D 119.5 . . ?
C6D C5D C4D 121.0(3) . . ?
C6D C5D H5D 119.5 . . ?
C5D C6D H6D 119.9 . . ?
C7D C6D C5D 120.2(3) . . ?
C7D C6D H6D 119.9 . . ?
C6D C7D H7D 119.2 . . ?
C6D C7D C8D 121.5(3) . . ?
C8D C7D H7D 119.2 . . ?
C3D C8D C7D 117.5(3) . . ?
C3D C8D C12D 122.5(3) . . ?
C7D C8D C12D 120.0(3) . . ?
C4D C9D H9D 107.7 . . ?
C4D C9D C10D 112.5(3) . . ?
C4D C9D C11D 111.1(3) . . ?
C10D C9D H9D 107.7 . . ?
C10D C9D C11D 110.0(3) . . ?
C11D C9D H9D 107.7 . . ?
C9D C10D H10J 109.5 . . ?
C9D C10D H10K 109.5 . . ?
C9D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C9D C11D H11J 109.5 . . ?
C9D C11D H11K 109.5 . . ?
C9D C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C8D C12D H12D 107.9 . . ?
C8D C12D C13D 111.8(3) . . ?
C8D C12D C14D 110.8(3) . . ?
C13D C12D H12D 107.9 . . ?
C14D C12D H12D 107.9 . . ?
C14D C12D C13D 110.4(3) . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C16D C15D N1D 118.9(2) . . ?
C20D C15D N1D 119.8(2) . . ?
C20D C15D C16D 121.3(2) . . ?
C15D C16D C21D 121.6(2) . . ?
C17D C16D C15D 118.3(3) . . ?
C17D C16D C21D 120.0(3) . . ?
C16D C17D H17D 119.5 . . ?
C18D C17D C16D 121.0(3) . . ?
C18D C17D H17D 119.5 . . ?
C17D C18D H18D 119.9 . . ?
C17D C18D C19D 120.3(3) . . ?
C19D C18D H18D 119.9 . . ?
C18D C19D H19D 119.6 . . ?
C18D C19D C20D 120.8(3) . . ?
C20D C19D H19D 119.6 . . ?
C15D C20D C24D 122.5(2) . . ?
C19D C20D C15D 118.3(2) . . ?
C19D C20D C24D 119.2(2) . . ?
C16D C21D H21D 107.5 . . ?
C16D C21D C22D 112.8(3) . . ?
C16D C21D C23D 110.2(3) . . ?
C22D C21D H21D 107.5 . . ?
C22D C21D C23D 111.0(3) . . ?
C23D C21D H21D 107.5 . . ?
C21D C22D H22J 109.5 . . ?
C21D C22D H22K 109.5 . . ?
C21D C22D H22L 109.5 . . ?
H22J C22D H22K 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C21D C23D H23J 109.5 . . ?
C21D C23D H23K 109.5 . . ?
C21D C23D H23L 109.5 . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C20D C24D H24D 108.1 . . ?
C20D C24D C25D 111.7(2) . . ?
C20D C24D C26D 110.1(2) . . ?
C25D C24D H24D 108.1 . . ?
C26D C24D H24D 108.1 . . ?
C26D C24D C25D 110.6(2) . . ?
C24D C25D H25J 109.5 . . ?
C24D C25D H25K 109.5 . . ?
C24D C25D H25L 109.5 . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C24D C26D H26J 109.5 . . ?
C24D C26D H26K 109.5 . . ?
C24D C26D H26L 109.5 . . ?
H26J C26D H26K 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
O1D C27D C28D 128.8(3) . . ?
C32D C27D O1D 109.5(2) . . ?
C32D C27D C28D 121.7(3) . . ?
C27D C28D H28D 122.0 . . ?
C27D C28D C29D 115.9(4) . . ?
C29D C28D H28D 122.0 . . ?
C28D C29D H29D 118.9 . . ?
C30D C29D C28D 122.2(3) . . ?
C30D C29D H29D 118.9 . . ?
C29D C30D H30D 119.2 . . ?
C29D C30D C31D 121.6(3) . . ?
C31D C30D H30D 119.2 . . ?
C30D C31D H31D 122.1 . . ?
C32D C31D C30D 115.8(4) . . ?
C32D C31D H31D 122.1 . . ?
C27D C32D O2D 108.7(2) . . ?
C31D C32D O2D 128.5(3) . . ?
C31D C32D C27D 122.8(3) . . ?
N1D B1D Ge1D 126.85(18) . . ?
N2D B1D Ge1D 128.15(18) . . ?
N2D B1D N1D 104.9(2) . . ?
O1D B2D Ge1D 125.6(2) . . ?
O2D B2D Ge1D 123.25(18) . . ?
O2D B2D O1D 111.2(2) . . ?
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
Ge1A Ge2A 2.2378(4) . ?
Ge1A B1A 2.028(3) . ?
Ge1A B2A 2.033(3) . ?
Ge2A B3A 2.031(3) . ?
Ge2A B4A 2.025(3) . ?
O1A C27A 1.382(3) . ?
O1A B2A 1.380(3) . ?
O2A C32A 1.384(3) . ?
O2A B2A 1.377(3) . ?
O3A C33A 1.382(3) . ?
O3A B3A 1.375(3) . ?
O4A C34A 1.381(3) . ?
O4A B3A 1.382(3) . ?
N1A C1A 1.401(3) . ?
N1A C15A 1.437(4) . ?
N1A B1A 1.421(4) . ?
N2A C2A 1.402(3) . ?
N2A C3A 1.433(3) . ?
N2A B1A 1.437(4) . ?
N3A C40A 1.393(3) . ?
N3A C41A 1.434(3) . ?
N3A B4A 1.436(3) . ?
N4A C39A 1.400(3) . ?
N4A C53A 1.442(3) . ?
N4A B4A 1.426(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.332(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.400(4) . ?
C3A C8A 1.409(4) . ?
C4A C5A 1.394(4) . ?
C4A C9A 1.521(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(5) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(5) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.393(5) . ?
C8A C12A 1.512(5) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.523(4) . ?
C9A C11A 1.534(4) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.524(5) . ?
C12A C14A 1.529(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.402(4) . ?
C15A C20A 1.401(4) . ?
C16A C17A 1.399(4) . ?
C16A C21A 1.521(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.376(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.378(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.393(5) . ?
C20A C24A 1.517(4) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.519(5) . ?
C21A C23A 1.532(6) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 1.0000 . ?
C24A C25A 1.503(5) . ?
C24A C26A 1.512(5) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.383(4) . ?
C27A C32A 1.372(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.391(5) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.373(6) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.395(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.376(4) . ?
C33A C34A 1.371(4) . ?
C33A C38A 1.373(4) . ?
C34A C35A 1.374(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.389(5) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.376(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.395(5) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.347(4) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.409(3) . ?
C41A C46A 1.404(4) . ?
C42A C43A 1.395(4) . ?
C42A C47A 1.520(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.382(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.379(4) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.389(4) . ?
C46A C50A 1.514(4) . ?
C47A H47A 1.0000 . ?
C47A C48A 1.521(5) . ?
C47A C49A 1.530(5) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 1.0000 . ?
C50A C51A 1.532(4) . ?
C50A C52A 1.529(4) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A C54A 1.399(4) . ?
C53A C58A 1.403(4) . ?
C54A C55A 1.399(4) . ?
C54A C59A 1.511(5) . ?
C55A H55A 0.9500 . ?
C55A C56A 1.373(6) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.379(5) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.400(4) . ?
C58A C62A 1.519(5) . ?
C59A H59A 1.0000 . ?
C59A C60A 1.532(5) . ?
C59A C61A 1.533(6) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 1.0000 . ?
C62A C63A 1.529(6) . ?
C62A C64A 1.537(5) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
Ge1B Ge2B 2.2340(4) . ?
Ge1B B1B 2.025(2) . ?
Ge1B B2B 2.023(3) . ?
Ge2B B3B 2.025(3) . ?
Ge2B B4B 2.023(2) . ?
O1B C27B 1.379(3) . ?
O1B B2B 1.385(3) . ?
O2B C32B 1.388(3) . ?
O2B B2B 1.386(3) . ?
O3B C33B 1.384(3) . ?
O3B B3B 1.388(3) . ?
O4B C34B 1.386(3) . ?
O4B B3B 1.384(3) . ?
N1B C1B 1.399(3) . ?
N1B C15B 1.438(3) . ?
N1B B1B 1.431(3) . ?
N2B C2B 1.401(3) . ?
N2B C3B 1.437(3) . ?
N2B B1B 1.426(3) . ?
N3B C40B 1.400(3) . ?
N3B C41B 1.437(3) . ?
N3B B4B 1.424(3) . ?
N4B C39B 1.400(3) . ?
N4B C53B 1.432(3) . ?
N4B B4B 1.426(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.343(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.394(4) . ?
C3B C8B 1.407(4) . ?
C4B C5B 1.400(3) . ?
C4B C9B 1.525(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.384(4) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.376(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.401(4) . ?
C8B C12B 1.516(4) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.530(4) . ?
C9B C11B 1.528(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12B 1.0000 . ?
C12B C13B 1.530(4) . ?
C12B C14B 1.526(4) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.399(3) . ?
C15B C20B 1.404(3) . ?
C16B C17B 1.396(4) . ?
C16B C21B 1.519(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.377(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.392(4) . ?
C20B C24B 1.525(3) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.523(4) . ?
C21B C23B 1.520(4) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24B 1.0000 . ?
C24B C25B 1.535(4) . ?
C24B C26B 1.529(4) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.375(4) . ?
C27B C32B 1.375(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.401(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.385(5) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.394(5) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.371(4) . ?
C33B C34B 1.381(3) . ?
C33B C38B 1.372(3) . ?
C34B C35B 1.366(4) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.396(4) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.385(5) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.389(4) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C39B C40B 1.349(3) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.407(3) . ?
C41B C46B 1.398(4) . ?
C42B C43B 1.396(4) . ?
C42B C47B 1.519(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.373(4) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.381(4) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.398(4) . ?
C46B C50B 1.520(4) . ?
C47B H47B 1.0000 . ?
C47B C48B 1.527(4) . ?
C47B C49B 1.529(5) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50B 1.0000 . ?
C50B C51B 1.526(5) . ?
C50B C52B 1.535(4) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B C54B 1.406(4) . ?
C53B C58B 1.401(3) . ?
C54B C55B 1.397(4) . ?
C54B C59B 1.525(4) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.382(4) . ?
C56B H56B 0.9500 . ?
C56B C57B 1.374(4) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.397(4) . ?
C58B C62B 1.518(4) . ?
C59B H59B 1.0000 . ?
C59B C60B 1.524(4) . ?
C59B C61B 1.536(4) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62B 1.0000 . ?
C62B C63B 1.519(4) . ?
C62B C64B 1.527(4) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
Ge1C Ge1C 2.2348(5) 2 ?
Ge1C B1C 2.026(2) . ?
Ge1C B2C 2.026(3) . ?
O1C C27C 1.387(3) . ?
O1C B2C 1.380(3) . ?
O2C C32C 1.383(3) . ?
O2C B2C 1.387(3) . ?
N1C C1C 1.401(3) . ?
N1C C15C 1.430(3) . ?
N1C B1C 1.428(3) . ?
N2C C2C 1.402(3) . ?
N2C C3C 1.437(3) . ?
N2C B1C 1.425(3) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.344(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.404(3) . ?
C3C C8C 1.399(3) . ?
C4C C5C 1.398(3) . ?
C4C C9C 1.513(4) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.377(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.381(4) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.394(3) . ?
C8C C12C 1.521(4) . ?
C9C H9C 1.0000 . ?
C9C C10C 1.527(4) . ?
C9C C11C 1.533(4) . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C H12C 1.0000 . ?
C12C C13C 1.537(4) . ?
C12C C14C 1.528(4) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C16C 1.409(3) . ?
C15C C20C 1.404(3) . ?
C16C C17C 1.392(4) . ?
C16C C21C 1.523(3) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.379(4) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.382(4) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.397(4) . ?
C20C C24C 1.519(4) . ?
C21C H21C 1.0000 . ?
C21C C22C 1.536(4) . ?
C21C C23C 1.535(4) . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24C 1.0000 . ?
C24C C25C 1.520(4) . ?
C24C C26C 1.527(4) . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C28C 1.373(4) . ?
C27C C32C 1.378(3) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.391(4) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.389(5) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.386(4) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.376(3) . ?
Ge1D Ge1D 2.2353(5) 2_665 ?
Ge1D B1D 2.028(3) . ?
Ge1D B2D 2.028(3) . ?
O1D C27D 1.379(3) . ?
O1D B2D 1.383(3) . ?
O2D C32D 1.386(3) . ?
O2D B2D 1.382(3) . ?
N1D C1D 1.392(3) . ?
N1D C15D 1.435(3) . ?
N1D B1D 1.431(3) . ?
N2D C2D 1.398(3) . ?
N2D C3D 1.443(3) . ?
N2D B1D 1.430(3) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.344(4) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.404(4) . ?
C3D C8D 1.396(4) . ?
C4D C5D 1.401(4) . ?
C4D C9D 1.512(5) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.378(5) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.373(5) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.398(4) . ?
C8D C12D 1.524(4) . ?
C9D H9D 1.0000 . ?
C9D C10D 1.531(5) . ?
C9D C11D 1.532(5) . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D H12D 1.0000 . ?
C12D C13D 1.531(6) . ?
C12D C14D 1.528(5) . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C16D 1.405(3) . ?
C15D C20D 1.401(4) . ?
C16D C17D 1.395(4) . ?
C16D C21D 1.520(4) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.374(5) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.387(4) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.396(4) . ?
C20D C24D 1.519(3) . ?
C21D H21D 1.0000 . ?
C21D C22D 1.526(5) . ?
C21D C23D 1.526(5) . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D H24D 1.0000 . ?
C24D C25D 1.538(4) . ?
C24D C26D 1.532(4) . ?
C25D H25J 0.9800 . ?
C25D H25K 0.9800 . ?
C25D H25L 0.9800 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D C28D 1.380(4) . ?
C27D C32D 1.376(4) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.389(6) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.374(6) . ?
C30D H30D 0.9500 . ?
C30D C31D 1.395(5) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.373(4) . ?
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
O1A C27A C28A C29A 179.8(3) . . . . ?
O1A C27A C32A O2A 0.3(3) . . . . ?
O1A C27A C32A C31A -179.8(3) . . . . ?
O3A C33A C34A O4A -0.3(3) . . . . ?
O3A C33A C34A C35A -178.3(3) . . . . ?
O3A C33A C38A C37A 178.1(3) . . . . ?
O4A C34A C35A C36A -177.4(3) . . . . ?
N1A C1A C2A N2A -0.3(3) . . . . ?
N1A C15A C16A C17A -176.8(3) . . . . ?
N1A C15A C16A C21A 0.7(4) . . . . ?
N1A C15A C20A C19A 175.7(3) . . . . ?
N1A C15A C20A C24A -5.8(4) . . . . ?
N2A C3A C4A C5A 171.8(3) . . . . ?
N2A C3A C4A C9A -8.6(4) . . . . ?
N2A C3A C8A C7A -172.7(3) . . . . ?
N2A C3A C8A C12A 5.3(4) . . . . ?
N3A C41A C42A C43A 175.9(3) . . . . ?
N3A C41A C42A C47A -2.2(4) . . . . ?
N3A C41A C46A C45A -175.4(3) . . . . ?
N3A C41A C46A C50A 6.3(4) . . . . ?
N4A C39A C40A N3A -0.1(3) . . . . ?
N4A C53A C54A C55A -175.8(3) . . . . ?
N4A C53A C54A C59A 1.8(5) . . . . ?
N4A C53A C58A C57A 175.8(3) . . . . ?
N4A C53A C58A C62A -5.0(5) . . . . ?
C1A N1A C15A C16A 102.4(3) . . . . ?
C1A N1A C15A C20A -74.9(3) . . . . ?
C1A N1A B1A Ge1A -175.5(2) . . . . ?
C1A N1A B1A N2A 0.9(3) . . . . ?
C2A N2A C3A C4A -83.8(3) . . . . ?
C2A N2A C3A C8A 92.5(3) . . . . ?
C2A N2A B1A Ge1A 175.53(19) . . . . ?
C2A N2A B1A N1A -1.0(3) . . . . ?
C3A N2A C2A C1A -168.8(2) . . . . ?
C3A N2A B1A Ge1A -16.3(4) . . . . ?
C3A N2A B1A N1A 167.1(2) . . . . ?
C3A C4A C5A C6A 2.4(5) . . . . ?
C3A C4A C9A C10A -129.2(3) . . . . ?
C3A C4A C9A C11A 107.1(3) . . . . ?
C3A C8A C12A C13A 143.9(3) . . . . ?
C3A C8A C12A C14A -91.9(3) . . . . ?
C4A C3A C8A C7A 3.5(4) . . . . ?
C4A C3A C8A C12A -178.5(3) . . . . ?
C4A C5A C6A C7A 0.2(5) . . . . ?
C5A C4A C9A C10A 50.4(4) . . . . ?
C5A C4A C9A C11A -73.3(4) . . . . ?
C5A C6A C7A C8A -1.1(5) . . . . ?
C6A C7A C8A C3A -0.7(5) . . . . ?
C6A C7A C8A C12A -178.7(3) . . . . ?
C7A C8A C12A C13A -38.2(4) . . . . ?
C7A C8A C12A C14A 86.0(4) . . . . ?
C8A C3A C4A C5A -4.3(4) . . . . ?
C8A C3A C4A C9A 175.2(3) . . . . ?
C9A C4A C5A C6A -177.1(3) . . . . ?
C15A N1A C1A C2A 172.2(2) . . . . ?
C15A N1A B1A Ge1A 13.0(4) . . . . ?
C15A N1A B1A N2A -170.6(2) . . . . ?
C15A C16A C17A C18A 1.0(5) . . . . ?
C15A C16A C21A C22A 143.7(3) . . . . ?
C15A C16A C21A C23A -91.8(4) . . . . ?
C15A C20A C24A C25A 121.5(4) . . . . ?
C15A C20A C24A C26A -113.5(4) . . . . ?
C16A C15A C20A C19A -1.6(4) . . . . ?
C16A C15A C20A C24A 176.9(3) . . . . ?
C16A C17A C18A C19A -1.2(6) . . . . ?
C17A C16A C21A C22A -38.8(5) . . . . ?
C17A C16A C21A C23A 85.7(4) . . . . ?
C17A C18A C19A C20A -0.1(6) . . . . ?
C18A C19A C20A C15A 1.5(5) . . . . ?
C18A C19A C20A C24A -177.1(3) . . . . ?
C19A C20A C24A C25A -60.0(5) . . . . ?
C19A C20A C24A C26A 65.0(4) . . . . ?
C20A C15A C16A C17A 0.4(5) . . . . ?
C20A C15A C16A C21A 177.9(3) . . . . ?
C21A C16A C17A C18A -176.5(3) . . . . ?
C27A O1A B2A Ge1A -180.0(2) . . . . ?
C27A O1A B2A O2A 0.2(3) . . . . ?
C27A C28A C29A C30A 0.2(5) . . . . ?
C28A C27A C32A O2A -179.7(3) . . . . ?
C28A C27A C32A C31A 0.2(5) . . . . ?
C28A C29A C30A C31A -0.1(6) . . . . ?
C29A C30A C31A C32A 0.1(5) . . . . ?
C30A C31A C32A O2A 179.8(3) . . . . ?
C30A C31A C32A C27A -0.2(5) . . . . ?
C32A O2A B2A Ge1A -179.85(19) . . . . ?
C32A O2A B2A O1A 0.0(3) . . . . ?
C32A C27A C28A C29A -0.2(5) . . . . ?
C33A O3A B3A Ge2A 176.38(19) . . . . ?
C33A O3A B3A O4A -1.0(3) . . . . ?
C33A C34A C35A C36A 0.2(4) . . . . ?
C34A O4A B3A Ge2A -176.45(19) . . . . ?
C34A O4A B3A O3A 0.8(3) . . . . ?
C34A C33A C38A C37A -0.6(5) . . . . ?
C34A C35A C36A C37A -0.9(5) . . . . ?
C35A C36A C37A C38A 0.9(6) . . . . ?
C36A C37A C38A C33A -0.1(6) . . . . ?
C38A C33A C34A O4A 178.6(3) . . . . ?
C38A C33A C34A C35A 0.6(5) . . . . ?
C39A N4A C53A C54A 85.0(3) . . . . ?
C39A N4A C53A C58A -92.0(3) . . . . ?
C39A N4A B4A Ge2A 176.04(18) . . . . ?
C39A N4A B4A N3A -1.2(3) . . . . ?
C40A N3A C41A C42A -97.7(3) . . . . ?
C40A N3A C41A C46A 80.2(3) . . . . ?
C40A N3A B4A Ge2A -176.22(17) . . . . ?
C40A N3A B4A N4A 1.1(2) . . . . ?
C41A N3A C40A C39A 170.0(2) . . . . ?
C41A N3A B4A Ge2A 14.3(3) . . . . ?
C41A N3A B4A N4A -168.3(2) . . . . ?
C41A C42A C43A C44A 0.4(5) . . . . ?
C41A C42A C47A C48A -139.4(3) . . . . ?
C41A C42A C47A C49A 95.9(3) . . . . ?
C41A C46A C50A C51A -120.4(3) . . . . ?
C41A C46A C50A C52A 116.0(3) . . . . ?
C42A C41A C46A C45A 2.4(4) . . . . ?
C42A C41A C46A C50A -175.8(3) . . . . ?
C42A C43A C44A C45A 0.6(6) . . . . ?
C43A C42A C47A C48A 42.6(4) . . . . ?
C43A C42A C47A C49A -82.2(4) . . . . ?
C43A C44A C45A C46A -0.2(6) . . . . ?
C44A C45A C46A C41A -1.3(5) . . . . ?
C44A C45A C46A C50A 176.9(3) . . . . ?
C45A C46A C50A C51A 61.4(4) . . . . ?
C45A C46A C50A C52A -62.2(4) . . . . ?
C46A C41A C42A C43A -2.0(4) . . . . ?
C46A C41A C42A C47A 179.9(3) . . . . ?
C47A C42A C43A C44A 178.6(3) . . . . ?
C53A N4A C39A C40A -170.7(2) . . . . ?
C53A N4A B4A Ge2A -13.7(4) . . . . ?
C53A N4A B4A N3A 169.1(2) . . . . ?
C53A C54A C55A C56A -0.1(5) . . . . ?
C53A C54A C59A C60A 139.5(3) . . . . ?
C53A C54A C59A C61A -96.6(4) . . . . ?
C53A C58A C62A C63A 119.5(4) . . . . ?
C53A C58A C62A C64A -116.9(4) . . . . ?
C54A C53A C58A C57A -1.1(5) . . . . ?
C54A C53A C58A C62A 178.1(3) . . . . ?
C54A C55A C56A C57A -0.8(6) . . . . ?
C55A C54A C59A C60A -42.9(5) . . . . ?
C55A C54A C59A C61A 81.0(4) . . . . ?
C55A C56A C57A C58A 0.8(7) . . . . ?
C56A C57A C58A C53A 0.1(6) . . . . ?
C56A C57A C58A C62A -179.1(4) . . . . ?
C57A C58A C62A C63A -61.3(5) . . . . ?
C57A C58A C62A C64A 62.2(5) . . . . ?
C58A C53A C54A C55A 1.1(5) . . . . ?
C58A C53A C54A C59A 178.7(3) . . . . ?
C59A C54A C55A C56A -177.8(4) . . . . ?
B1A N1A C1A C2A -0.4(3) . . . . ?
B1A N1A C15A C16A -87.0(4) . . . . ?
B1A N1A C15A C20A 95.7(3) . . . . ?
B1A N2A C2A C1A 0.9(3) . . . . ?
B1A N2A C3A C4A 109.2(3) . . . . ?
B1A N2A C3A C8A -74.5(3) . . . . ?
B2A O1A C27A C28A 179.7(3) . . . . ?
B2A O1A C27A C32A -0.3(3) . . . . ?
B2A O2A C32A C27A -0.2(3) . . . . ?
B2A O2A C32A C31A 179.9(3) . . . . ?
B3A O3A C33A C34A 0.8(3) . . . . ?
B3A O3A C33A C38A -178.1(3) . . . . ?
B3A O4A C34A C33A -0.3(3) . . . . ?
B3A O4A C34A C35A 177.5(3) . . . . ?
B4A N3A C40A C39A -0.7(3) . . . . ?
B4A N3A C41A C42A 70.7(3) . . . . ?
B4A N3A C41A C46A -111.4(3) . . . . ?
B4A N4A C39A C40A 0.9(3) . . . . ?
B4A N4A C53A C54A -84.4(4) . . . . ?
B4A N4A C53A C58A 98.6(4) . . . . ?
O1B C27B C28B C29B 177.6(3) . . . . ?
O1B C27B C32B O2B 1.4(3) . . . . ?
O1B C27B C32B C31B -177.2(2) . . . . ?
O3B C33B C34B O4B -0.3(3) . . . . ?
O3B C33B C34B C35B -178.1(3) . . . . ?
O3B C33B C38B C37B 177.3(2) . . . . ?
O4B C34B C35B C36B -177.2(3) . . . . ?
N1B C1B C2B N2B 0.1(3) . . . . ?
N1B C15B C16B C17B -177.5(2) . . . . ?
N1B C15B C16B C21B 2.4(4) . . . . ?
N1B C15B C20B C19B 178.3(2) . . . . ?
N1B C15B C20B C24B -3.4(3) . . . . ?
N2B C3B C4B C5B -178.8(2) . . . . ?
N2B C3B C4B C9B 2.1(3) . . . . ?
N2B C3B C8B C7B 179.0(2) . . . . ?
N2B C3B C8B C12B -2.9(3) . . . . ?
N3B C41B C42B C43B 176.2(2) . . . . ?
N3B C41B C42B C47B -2.2(4) . . . . ?
N3B C41B C46B C45B -176.3(2) . . . . ?
N3B C41B C46B C50B 3.5(4) . . . . ?
N4B C39B C40B N3B -0.3(3) . . . . ?
N4B C53B C54B C55B -179.7(2) . . . . ?
N4B C53B C54B C59B 1.0(3) . . . . ?
N4B C53B C58B C57B 178.5(2) . . . . ?
N4B C53B C58B C62B -1.5(3) . . . . ?
C1B N1B C15B C16B 113.1(3) . . . . ?
C1B N1B C15B C20B -67.4(3) . . . . ?
C1B N1B B1B Ge1B -179.08(18) . . . . ?
C1B N1B B1B N2B 0.2(3) . . . . ?
C2B N2B C3B C4B -89.4(3) . . . . ?
C2B N2B C3B C8B 92.6(3) . . . . ?
C2B N2B B1B Ge1B 179.17(18) . . . . ?
C2B N2B B1B N1B -0.1(3) . . . . ?
C3B N2B C2B C1B -174.6(2) . . . . ?
C3B N2B B1B Ge1B -6.6(4) . . . . ?
C3B N2B B1B N1B 174.2(2) . . . . ?
C3B C4B C5B C6B 0.2(4) . . . . ?
C3B C4B C9B C10B -147.2(2) . . . . ?
C3B C4B C9B C11B 89.3(3) . . . . ?
C3B C8B C12B C13B 144.5(3) . . . . ?
C3B C8B C12B C14B -91.7(3) . . . . ?
C4B C3B C8B C7B 1.1(3) . . . . ?
C4B C3B C8B C12B 179.2(2) . . . . ?
C4B C5B C6B C7B 0.2(4) . . . . ?
C5B C4B C9B C10B 33.7(3) . . . . ?
C5B C4B C9B C11B -89.7(3) . . . . ?
C5B C6B C7B C8B 0.1(4) . . . . ?
C6B C7B C8B C3B -0.7(4) . . . . ?
C6B C7B C8B C12B -178.8(3) . . . . ?
C7B C8B C12B C13B -37.5(4) . . . . ?
C7B C8B C12B C14B 86.3(3) . . . . ?
C8B C3B C4B C5B -0.9(3) . . . . ?
C8B C3B C4B C9B -180.0(2) . . . . ?
C9B C4B C5B C6B 179.3(2) . . . . ?
C15B N1B C1B C2B 165.1(2) . . . . ?
C15B N1B B1B Ge1B 17.1(3) . . . . ?
C15B N1B B1B N2B -163.7(2) . . . . ?
C15B C16B C17B C18B -1.1(4) . . . . ?
C15B C16B C21B C22B 140.7(3) . . . . ?
C15B C16B C21B C23B -93.8(3) . . . . ?
C15B C20B C24B C25B 113.3(3) . . . . ?
C15B C20B C24B C26B -123.3(3) . . . . ?
C16B C15B C20B C19B -2.3(4) . . . . ?
C16B C15B C20B C24B 176.1(2) . . . . ?
C16B C17B C18B C19B -1.6(5) . . . . ?
C17B C16B C21B C22B -39.4(4) . . . . ?
C17B C16B C21B C23B 86.2(3) . . . . ?
C17B C18B C19B C20B 2.4(5) . . . . ?
C18B C19B C20B C15B -0.5(4) . . . . ?
C18B C19B C20B C24B -178.9(3) . . . . ?
C19B C20B C24B C25B -68.4(4) . . . . ?
C19B C20B C24B C26B 55.1(3) . . . . ?
C20B C15B C16B C17B 3.0(4) . . . . ?
C20B C15B C16B C21B -177.0(2) . . . . ?
C21B C16B C17B C18B 179.0(3) . . . . ?
C27B O1B B2B Ge1B 177.04(18) . . . . ?
C27B O1B B2B O2B -1.5(3) . . . . ?
C27B C28B C29B C30B -0.7(5) . . . . ?
C28B C27B C32B O2B -179.7(3) . . . . ?
C28B C27B C32B C31B 1.7(4) . . . . ?
C28B C29B C30B C31B 2.0(6) . . . . ?
C29B C30B C31B C32B -1.4(5) . . . . ?
C30B C31B C32B O2B -178.7(3) . . . . ?
C30B C31B C32B C27B -0.4(4) . . . . ?
C32B O2B B2B Ge1B -176.20(18) . . . . ?
C32B O2B B2B O1B 2.3(3) . . . . ?
C32B C27B C28B C29B -1.1(5) . . . . ?
C33B O3B B3B Ge2B 175.72(17) . . . . ?
C33B O3B B3B O4B -1.2(3) . . . . ?
C33B C34B C35B C36B 0.2(4) . . . . ?
C34B O4B B3B Ge2B -175.91(18) . . . . ?
C34B O4B B3B O3B 1.0(3) . . . . ?
C34B C33B C38B C37B 1.1(4) . . . . ?
C34B C35B C36B C37B 1.1(5) . . . . ?
C35B C36B C37B C38B -1.3(5) . . . . ?
C36B C37B C38B C33B 0.2(5) . . . . ?
C38B C33B C34B O4B 176.5(2) . . . . ?
C38B C33B C34B C35B -1.3(4) . . . . ?
C39B N4B C53B C54B 70.0(3) . . . . ?
C39B N4B C53B C58B -111.7(3) . . . . ?
C39B N4B B4B Ge2B 178.05(18) . . . . ?
C39B N4B B4B N3B -0.5(2) . . . . ?
C40B N3B C41B C42B -87.5(3) . . . . ?
C40B N3B C41B C46B 92.3(3) . . . . ?
C40B N3B B4B Ge2B -178.28(17) . . . . ?
C40B N3B B4B N4B 0.3(2) . . . . ?
C41B N3B C40B C39B 166.8(2) . . . . ?
C41B N3B B4B Ge2B 16.2(3) . . . . ?
C41B N3B B4B N4B -165.2(2) . . . . ?
C41B C42B C43B C44B 1.2(4) . . . . ?
C41B C42B C47B C48B -133.7(3) . . . . ?
C41B C42B C47B C49B 101.4(3) . . . . ?
C41B C46B C50B C51B -100.4(3) . . . . ?
C41B C46B C50B C52B 135.1(3) . . . . ?
C42B C41B C46B C45B 3.5(4) . . . . ?
C42B C41B C46B C50B -176.7(2) . . . . ?
C42B C43B C44B C45B 1.2(5) . . . . ?
C43B C42B C47B C48B 48.0(4) . . . . ?
C43B C42B C47B C49B -77.0(3) . . . . ?
C43B C44B C45B C46B -1.3(5) . . . . ?
C44B C45B C46B C41B -1.0(4) . . . . ?
C44B C45B C46B C50B 179.2(3) . . . . ?
C45B C46B C50B C51B 79.4(3) . . . . ?
C45B C46B C50B C52B -45.2(4) . . . . ?
C46B C41B C42B C43B -3.6(4) . . . . ?
C46B C41B C42B C47B 178.0(3) . . . . ?
C47B C42B C43B C44B 179.7(3) . . . . ?
C53B N4B C39B C40B -166.7(2) . . . . ?
C53B N4B B4B Ge2B -16.1(3) . . . . ?
C53B N4B B4B N3B 165.4(2) . . . . ?
C53B C54B C55B C56B 0.8(4) . . . . ?
C53B C54B C59B C60B 128.8(3) . . . . ?
C53B C54B C59B C61B -107.0(3) . . . . ?
C53B C58B C62B C63B 93.1(3) . . . . ?
C53B C58B C62B C64B -141.3(3) . . . . ?
C54B C53B C58B C57B -3.2(4) . . . . ?
C54B C53B C58B C62B 176.8(2) . . . . ?
C54B C55B C56B C57B -2.2(4) . . . . ?
C55B C54B C59B C60B -50.5(3) . . . . ?
C55B C54B C59B C61B 73.7(3) . . . . ?
C55B C56B C57B C58B 1.0(4) . . . . ?
C56B C57B C58B C53B 1.7(4) . . . . ?
C56B C57B C58B C62B -178.3(3) . . . . ?
C57B C58B C62B C63B -86.9(3) . . . . ?
C57B C58B C62B C64B 38.7(4) . . . . ?
C58B C53B C54B C55B 2.0(4) . . . . ?
C58B C53B C54B C59B -177.3(2) . . . . ?
C59B C54B C55B C56B -179.9(2) . . . . ?
B1B N1B C1B C2B -0.2(3) . . . . ?
B1B N1B C15B C16B -85.0(3) . . . . ?
B1B N1B C15B C20B 94.5(3) . . . . ?
B1B N2B C2B C1B 0.0(3) . . . . ?
B1B N2B C3B C4B 97.1(3) . . . . ?
B1B N2B C3B C8B -80.8(3) . . . . ?
B2B O1B C27B C28B -178.8(3) . . . . ?
B2B O1B C27B C32B 0.0(3) . . . . ?
B2B O2B C32B C27B -2.2(3) . . . . ?
B2B O2B C32B C31B 176.3(3) . . . . ?
B3B O3B C33B C34B 0.9(3) . . . . ?
B3B O3B C33B C38B -175.7(3) . . . . ?
B3B O4B C34B C33B -0.4(3) . . . . ?
B3B O4B C34B C35B 177.2(3) . . . . ?
B4B N3B C40B C39B 0.0(3) . . . . ?
B4B N3B C41B C42B 76.3(3) . . . . ?
B4B N3B C41B C46B -103.9(3) . . . . ?
B4B N4B C39B C40B 0.5(3) . . . . ?
B4B N4B C53B C54B -94.3(3) . . . . ?
B4B N4B C53B C58B 84.1(3) . . . . ?
O1C C27C C28C C29C -177.3(3) . . . . ?
O1C C27C C32C O2C -0.4(3) . . . . ?
O1C C27C C32C C31C 176.8(2) . . . . ?
N1C C1C C2C N2C -0.4(3) . . . . ?
N1C C15C C16C C17C -178.8(2) . . . . ?
N1C C15C C16C C21C 2.1(3) . . . . ?
N1C C15C C20C C19C 177.6(2) . . . . ?
N1C C15C C20C C24C -2.5(3) . . . . ?
N2C C3C C4C C5C 179.5(2) . . . . ?
N2C C3C C4C C9C 0.3(3) . . . . ?
N2C C3C C8C C7C -179.3(2) . . . . ?
N2C C3C C8C C12C -0.1(3) . . . . ?
C1C N1C C15C C16C 67.6(3) . . . . ?
C1C N1C C15C C20C -113.9(2) . . . . ?
C1C N1C B1C Ge1C 179.67(17) . . . . ?
C1C N1C B1C N2C -0.2(2) . . . . ?
C2C N2C C3C C4C -90.5(3) . . . . ?
C2C N2C C3C C8C 89.9(3) . . . . ?
C2C N2C B1C Ge1C -179.93(17) . . . . ?
C2C N2C B1C N1C -0.1(2) . . . . ?
C3C N2C C2C C1C 171.2(2) . . . . ?
C3C N2C B1C Ge1C 9.9(3) . . . . ?
C3C N2C B1C N1C -170.2(2) . . . . ?
C3C C4C C5C C6C -0.1(4) . . . . ?
C3C C4C C9C C10C -136.9(3) . . . . ?
C3C C4C C9C C11C 98.3(3) . . . . ?
C3C C8C C12C C13C -90.8(3) . . . . ?
C3C C8C C12C C14C 145.3(2) . . . . ?
C4C C3C C8C C7C 1.1(3) . . . . ?
C4C C3C C8C C12C -179.7(2) . . . . ?
C4C C5C C6C C7C 0.9(4) . . . . ?
C5C C4C C9C C10C 43.9(3) . . . . ?
C5C C4C C9C C11C -81.0(3) . . . . ?
C5C C6C C7C C8C -0.7(4) . . . . ?
C6C C7C C8C C3C -0.3(4) . . . . ?
C6C C7C C8C C12C -179.5(2) . . . . ?
C7C C8C C12C C13C 88.3(3) . . . . ?
C7C C8C C12C C14C -35.6(3) . . . . ?
C8C C3C C4C C5C -0.9(4) . . . . ?
C8C C3C C4C C9C 179.8(2) . . . . ?
C9C C4C C5C C6C 179.1(3) . . . . ?
C15C N1C C1C C2C -165.9(2) . . . . ?
C15C N1C B1C Ge1C -15.5(3) . . . . ?
C15C N1C B1C N2C 164.6(2) . . . . ?
C15C C16C C17C C18C 0.7(4) . . . . ?
C15C C16C C21C C22C 129.4(3) . . . . ?
C15C C16C C21C C23C -107.0(3) . . . . ?
C15C C20C C24C C25C 89.5(3) . . . . ?
C15C C20C C24C C26C -144.1(2) . . . . ?
C16C C15C C20C C19C -4.0(4) . . . . ?
C16C C15C C20C C24C 175.9(2) . . . . ?
C16C C17C C18C C19C -2.8(4) . . . . ?
C17C C16C C21C C22C -49.7(3) . . . . ?
C17C C16C C21C C23C 73.9(3) . . . . ?
C17C C18C C19C C20C 1.5(4) . . . . ?
C18C C19C C20C C15C 1.9(4) . . . . ?
C18C C19C C20C C24C -178.1(3) . . . . ?
C19C C20C C24C C25C -90.6(3) . . . . ?
C19C C20C C24C C26C 35.8(3) . . . . ?
C20C C15C C16C C17C 2.8(3) . . . . ?
C20C C15C C16C C21C -176.4(2) . . . . ?
C21C C16C C17C C18C 179.8(2) . . . . ?
C27C O1C B2C Ge1C -175.70(18) . . . . ?
C27C O1C B2C O2C 1.4(3) . . . . ?
C27C C28C C29C C30C 1.0(5) . . . . ?
C28C C27C C32C O2C -178.1(3) . . . . ?
C28C C27C C32C C31C -1.0(4) . . . . ?
C28C C29C C30C C31C -1.2(6) . . . . ?
C29C C30C C31C C32C 0.2(5) . . . . ?
C30C C31C C32C O2C 177.4(3) . . . . ?
C30C C31C C32C C27C 0.9(4) . . . . ?
C32C O2C B2C Ge1C 175.49(17) . . . . ?
C32C O2C B2C O1C -1.6(3) . . . . ?
C32C C27C C28C C29C 0.0(5) . . . . ?
B1C N1C C1C C2C 0.4(3) . . . . ?
B1C N1C C15C C16C -95.5(3) . . . . ?
B1C N1C C15C C20C 83.0(3) . . . . ?
B1C N2C C2C C1C 0.3(3) . . . . ?
B1C N2C C3C C4C 78.4(3) . . . . ?
B1C N2C C3C C8C -101.2(3) . . . . ?
B2C O1C C27C C28C 177.0(3) . . . . ?
B2C O1C C27C C32C -0.6(3) . . . . ?
B2C O2C C32C C27C 1.1(3) . . . . ?
B2C O2C C32C C31C -175.7(3) . . . . ?
O1D C27D C28D C29D 179.0(3) . . . . ?
O1D C27D C32D O2D 0.3(3) . . . . ?
O1D C27D C32D C31D -179.2(3) . . . . ?
N1D C1D C2D N2D 0.3(3) . . . . ?
N1D C15D C16D C17D -175.8(3) . . . . ?
N1D C15D C16D C21D 1.8(4) . . . . ?
N1D C15D C20D C19D 175.4(2) . . . . ?
N1D C15D C20D C24D -5.5(4) . . . . ?
N2D C3D C4D C5D 176.1(3) . . . . ?
N2D C3D C4D C9D -1.3(4) . . . . ?
N2D C3D C8D C7D -176.4(3) . . . . ?
N2D C3D C8D C12D 3.4(5) . . . . ?
C1D N1D C15D C16D 97.1(3) . . . . ?
C1D N1D C15D C20D -80.6(3) . . . . ?
C1D N1D B1D Ge1D 175.19(17) . . . . ?
C1D N1D B1D N2D -1.0(2) . . . . ?
C2D N2D C3D C4D -83.8(3) . . . . ?
C2D N2D C3D C8D 94.3(3) . . . . ?
C2D N2D B1D Ge1D -174.95(18) . . . . ?
C2D N2D B1D N1D 1.2(2) . . . . ?
C3D N2D C2D C1D 170.3(2) . . . . ?
C3D N2D B1D Ge1D 15.0(4) . . . . ?
C3D N2D B1D N1D -168.8(2) . . . . ?
C3D C4D C5D C6D 1.3(5) . . . . ?
C3D C4D C9D C10D -135.6(3) . . . . ?
C3D C4D C9D C11D 100.5(3) . . . . ?
C3D C8D C12D C13D -114.9(4) . . . . ?
C3D C8D C12D C14D 121.6(3) . . . . ?
C4D C3D C8D C7D 1.7(5) . . . . ?
C4D C3D C8D C12D -178.5(3) . . . . ?
C4D C5D C6D C7D -0.2(6) . . . . ?
C5D C4D C9D C10D 47.1(4) . . . . ?
C5D C4D C9D C11D -76.8(4) . . . . ?
C5D C6D C7D C8D -0.2(6) . . . . ?
C6D C7D C8D C3D -0.6(6) . . . . ?
C6D C7D C8D C12D 179.7(4) . . . . ?
C7D C8D C12D C13D 64.9(5) . . . . ?
C7D C8D C12D C14D -58.7(5) . . . . ?
C8D C3D C4D C5D -2.1(4) . . . . ?
C8D C3D C4D C9D -179.4(3) . . . . ?
C9D C4D C5D C6D 178.7(3) . . . . ?
C15D N1D C1D C2D -170.3(2) . . . . ?
C15D N1D B1D Ge1D -15.3(3) . . . . ?
C15D N1D B1D N2D 168.5(2) . . . . ?
C15D C16D C17D C18D 0.2(5) . . . . ?
C15D C16D C21D C22D 142.3(3) . . . . ?
C15D C16D C21D C23D -93.0(4) . . . . ?
C15D C20D C24D C25D 117.6(3) . . . . ?
C15D C20D C24D C26D -119.0(3) . . . . ?
C16D C15D C20D C19D -2.3(4) . . . . ?
C16D C15D C20D C24D 176.8(3) . . . . ?
C16D C17D C18D C19D -1.8(5) . . . . ?
C17D C16D C21D C22D -40.1(4) . . . . ?
C17D C16D C21D C23D 84.6(4) . . . . ?
C17D C18D C19D C20D 1.4(5) . . . . ?
C18D C19D C20D C15D 0.6(5) . . . . ?
C18D C19D C20D C24D -178.6(3) . . . . ?
C19D C20D C24D C25D -63.3(3) . . . . ?
C19D C20D C24D C26D 60.1(3) . . . . ?
C20D C15D C16D C17D 1.9(4) . . . . ?
C20D C15D C16D C21D 179.5(3) . . . . ?
C21D C16D C17D C18D -177.5(3) . . . . ?
C27D O1D B2D Ge1D 179.43(19) . . . . ?
C27D O1D B2D O2D 0.0(3) . . . . ?
C27D C28D C29D C30D 0.4(5) . . . . ?
C28D C27D C32D O2D 179.6(3) . . . . ?
C28D C27D C32D C31D 0.0(5) . . . . ?
C28D C29D C30D C31D -0.7(6) . . . . ?
C29D C30D C31D C32D 0.5(5) . . . . ?
C30D C31D C32D O2D -179.7(3) . . . . ?
C30D C31D C32D C27D -0.2(5) . . . . ?
C32D O2D B2D Ge1D -179.25(18) . . . . ?
C32D O2D B2D O1D 0.2(3) . . . . ?
C32D C27D C28D C29D -0.1(5) . . . . ?
B1D N1D C1D C2D 0.5(3) . . . . ?
B1D N1D C15D C16D -71.3(3) . . . . ?
B1D N1D C15D C20D 111.0(3) . . . . ?
B1D N2D C2D C1D -1.0(3) . . . . ?
B1D N2D C3D C4D 85.2(3) . . . . ?
B1D N2D C3D C8D -96.7(3) . . . . ?
B2D O1D C27D C28D -179.3(3) . . . . ?
B2D O1D C27D C32D -0.2(3) . . . . ?
B2D O2D C32D C27D -0.3(3) . . . . ?
B2D O2D C32D C31D 179.2(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -1.0001 0.9985 0.0335 -0.0032 0.0677
0.0002 1.0001 -0.9985 -0.0335 0.0032 -0.0677
-0.9992 -0.9977 1.9975 0.0720 0.1239 0.0754
0.9999 0.9990 -1.9975 -0.0720 -0.1240 -0.0755
-1.9991 -1.0026 -0.9984 -0.0624 0.2590 0.0879
0.9997 -1.0000 1.0019 0.0384 -0.1324 0.0588
-1.0001 -0.9964 -2.0045 -0.1011 0.1320 0.0797
0.9985 -0.9988 1.9943 0.0814 -0.1342 0.0577
0.9991 0.9994 1.9977 0.1008 -0.1318 -0.0798
-1.0015 1.9998 0.9994 0.0578 0.1299 -0.1298
1.0024 -1.0019 -1.0050 -0.0484 -0.1288 0.0611
-0.0006 -0.9959 -2.0062 -0.0964 0.0028 0.0707
0.0003 1.9972 1.0081 0.0629 0.0005 -0.1385
0.0003 -0.0018 1.0014 0.0433 -0.0020 -0.0010
-0.0003 0.0018 -1.0014 -0.0433 0.0020 0.0010
1.0021 -1.9968 -1.0152 -0.0584 -0.1300 0.1296
-1.0016 -2.0029 2.0033 0.0626 0.1230 0.1446
-1.0031 1.0027 -1.9925 -0.0813 0.1348 -0.0579
-0.0000 0.9995 0.0033 0.0098 0.0012 -0.0688
-1.0028 2.0004 -0.9877 -0.0282 0.1340 -0.1277
