data_3
_audit_creation_date               2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H89 Ge N, 1(C6 H14)'
_chemical_formula_sum              'C78 H103 Ge N'
_chemical_formula_weight           1127.20
_chemical_melting_point            ?
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'
 '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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.8433(2)
_cell_length_b                     15.6651(2)
_cell_length_c                     16.7070(2)
_cell_angle_alpha                  97.0070(10)
_cell_angle_beta                   115.4520(10)
_cell_angle_gamma                  97.1400(10)
_cell_volume                       3413.15(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      30668
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        75.9240
_cell_measurement_theta_min        2.8960
_shelx_estimated_absorpt_T_max     0.915
_shelx_estimated_absorpt_T_min     0.869
_exptl_absorpt_coefficient_mu      0.905
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.85975
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.097
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1220
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0312
_diffrn_reflns_av_unetI/netI       0.0298
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.980
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              57630
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.980
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.540
_diffrn_reflns_theta_min           2.899
_diffrn_ambient_temperature        150.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     45.00  70.00   0.50    0.80    --  104.75-133.00-163.37   50
  2  ω     88.00 116.00   0.50    0.80    --  104.75-133.00-163.37   56
  3  ω     67.00  94.00   0.50    0.80    --  104.75-125.00 -30.00   54
  4  ω     40.00  66.00   0.50    0.80    --  104.75-125.00 -30.00   52
  5  ω     28.00  88.00   0.50    0.20    --   48.26-125.00  30.00  120
  6  ω     44.00 107.00   0.50    0.80    --  104.75-102.00  -2.36  126
  7  ω     36.00 106.00   0.50    0.80    --  104.75-108.00 -41.25  140
  8  ω     77.00 104.00   0.50    0.80    --  104.75 -95.00   0.00   54
  9  ω     40.00 108.00   0.50    0.80    --  104.75-113.00 -93.01  136
 10  ω     36.00  66.00   0.50    0.80    --  104.75-106.00-161.67   60
 11  ω     82.00 107.00   0.50    0.80    --  104.75-106.00-161.67   50
 12  ω     77.00 105.00   0.50    0.80    --  104.75 -95.00-150.00   56
 13  ω    -10.00  78.00   0.50    0.20    --   48.26 -99.00-180.00  176
 14  ω     37.00  70.00   0.50    0.80    --  104.75 -95.00-150.00   66
 15  ω     60.00  99.00   0.50    0.80    --  104.75 -95.00-180.00   78
 16  ω     33.00  59.00   0.50    0.80    --  104.75 -95.00 -60.00   52
 17  ω     80.00 105.00   0.50    0.80    --  104.75 -95.00 -60.00   50
 18  ω     48.00  74.00   0.50    0.80    --  104.75 -95.00   0.00   52
 19  ω     79.00 104.00   0.50    0.80    --  104.75 -95.00  90.00   50
 20  ω     36.00 101.00   0.50    0.80    --  104.75 -95.00 150.00  130
 21  ω      0.00  43.00   0.50    0.20    --   48.26 -39.00 177.00   86
 22  ω     38.00  64.00   0.50    0.80    --  104.75 -61.00   0.00   52
 23  ω     33.00  73.00   0.50    0.80    --  104.75 -61.00 -60.00   80
 24  ω     39.00  69.00   0.50    0.80    --  104.75 -61.00-180.00   60
 25  ω     40.00 116.00   0.50    0.20    --   48.26  39.00 -27.00  152
 26  ω    142.00 177.00   0.50    0.80    --  104.75  39.00 -27.00   70
 27  ω     98.00 172.00   0.50    0.80    --  104.75  30.00  90.00  148
 28  ω    -42.00   6.00   0.50    0.20    --  -48.26  39.00 -27.00   96
 29  ω    -15.00  14.00   0.50    0.20    --  -48.26  19.00 -60.00   58
 30  ω    -17.00  25.00   0.50    0.20    --  -48.26  19.00-180.00   84
 31  ω    -66.00 -40.00   0.50    0.80    -- -104.00  61.00-120.00   52
 32  ω    -95.00 -69.00   0.50    0.80    -- -104.00  77.00 -90.00   52
 33  ω    -70.00 -35.00   0.50    0.80    -- -104.00  77.00  30.00   70
 34  ω    -66.00 -39.00   0.50    0.80    -- -104.00  61.00  60.00   54
 35  ω    -68.00 -39.00   0.50    0.80    -- -104.00  61.00 150.00   58
 36  ω   -108.00 -54.00   0.50    0.80    -- -104.00 109.00  32.80  108
 37  ω    -60.00 -35.00   0.50    0.80    -- -104.00 125.00 -30.00   50
 38  ω    -98.00 -38.00   0.50    0.80    -- -104.00 125.00  30.00  120
 39  ω   -108.00 -36.00   0.50    0.80    -- -104.00 115.00  83.80  144
 40  ω   -107.00 -36.00   0.50    0.80    -- -104.00 110.00  71.04  142
 41  ω   -108.00 -48.00   0.50    0.80    -- -104.00 109.00 123.12  120
 42  ω   -137.00 -93.00   0.50    0.80    -- -104.00 -15.00 150.00   88
 43  ω   -175.00 -94.00   0.50    0.80    -- -104.00 -45.00  60.00  162
 44  ω   -153.00-100.00   0.50    0.80    -- -104.00 -45.00 -60.00  106
 45  ω   -158.00 -94.00   0.50    0.80    -- -104.00 -45.00 -90.00  128
 46  ω   -175.00-103.00   0.50    0.80    -- -104.00 -45.00-120.00  144
 47  ω   -149.00 -82.00   0.50    0.80    -- -104.00 -77.00 -90.00  134
 48  ω   -172.00 -95.00   0.50    0.80    -- -104.00 -30.00 -30.00  154
 49  ω   -175.00-141.00   0.50    0.80    -- -104.00 -15.00 150.00   68
 50  ω   -174.00-122.00   0.50    0.80    -- -104.00 -39.00 177.00  104
 51  ω   -113.00 -46.00   0.50    0.20    --  -48.26 -39.00 177.00  134
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12306
_reflns_number_total               14062
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.256
_refine_diff_density_min           -1.175
_refine_diff_density_rms           0.057
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1067
_refine_ls_number_reflns           14062
_refine_ls_number_restraints       1080
_refine_ls_R_factor_all            0.0720
_refine_ls_R_factor_gt             0.0663
_refine_ls_restrained_S_all        1.095
_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)+(0.1136P)²+2.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1974
_refine_ls_wR_factor_ref           0.2030
_refine_special_details           
 'In the structure, C13 to C24, C29 to C36, and C48 to C55 groups exhibit a positional disorder, they were separated using PART 1 and PART 2 instructions and refined using free variables (FVAR). SAME instruction has been used to fix the disordered parts in reasonable shape and positions, RIGU and SIMU instruction to make the anisotropic displacement parameters of the disordered parts within reasonable limits. The occupancies of 0.421(5):0.579(5) for C13 to C24, 0.538(4):0.462(4) for C29 to C36 and 0.159(6):0.841(6) for C48 to C55 have been determined for PART 1 and PART 2. n-hexane solvent (C73 to C78) exhibit a positional disorder, they were separated using PART instruction and refined using a free variable (FVAR). SAME, RIGU and SIMU instructions were applied make the shape, position and anisotropic displacement parameters in a reasonable range, the final occupancies of 0.262(5):0.738(5) have been determined for PART 1 and PART 2, respectively.'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C18 = C20-C19 = C18-C15
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C73A \\sim C74A
\\sim C75A \\sim C76A \\sim C77A \\sim C78A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N1 \\sim Ge1 \\sim C1: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C13A \\sim C14A \\sim C15A \\sim C16A
\\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A
\\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 C73, C74, C75, C76, C77, C78, C73A, C74A, C75A, C76A, C77A, C78A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C29, C30, C31,
 C32, C33, C34, C35, C36, C48, C49, C50, C51, C52, C53, C54, C55, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C49, C50, C51, C52, C53, C54, C55, C13A, C14A, C15A, C16A, C17A, C18A,
 C19A, C20A, C21A, C22A, C23A, C24A, C29A, C30A, C31A, C32A, C33A, C34A, C35A,
 C36A, C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, C30, C31, C32, C33, C34, C35, C36, C48, C49, C50, C51, C52, C53, C54,
 C55, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A,
 C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{C73A, C74A, C75A, C76A, C77A, C78A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C73, C74, C75, C76, C77, C78}
{C48A, C49A, C50A, C51A, C52A, C53A, C54A, C55A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C48, C49, C50, C51, C52, C53, C54, C55}
{C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C29, C30, C31, C32, C33, C34, C35, C36}
6. Others
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18C)=
 Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=
 Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(C48A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=
 Sof(H52D)=Sof(C53A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=
 Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 FVAR(2)
 Sof(C29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(C29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 FVAR(3)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74C)=Sof(H74D)=
 Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=
 Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=1-FVAR(4)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C41(H41A,H41B), C65(H65A,H65B), C66(H66A,H66B), C18(H18A,H18B),
 C19(H19A,H19B), C32(H32A,H32B), C33(H33A,H33B), C51(H51A,H51B), C52(H52A,H52B),
  C18A(H18C,H18D), C19A(H19C,H19D), C32A(H32C,H32D), C33A(H33C,H33D), C51A(H51C,
 H51D), C52A(H52C,H52D), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
 C77(H77A,H77B), C74A(H74C,H74D), C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,
 H77D)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C27(H27), C38(H38), C46(H46), C57(H57), C60(H60), C72(H72), C13(H13),
 C24(H24), C13A(H13A), C24A(H24A)
7.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C30A(H30D,H30E,H30F), C31A(H31D,
 H31E,H31F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C73(H73A,
 H73B,H73C), C78(H78A,H78B,H78C), C73A(H73D,H73E,H73F), C78A(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ge1 Ge 0.41323(3) 0.32545(4) 0.80135(3) 0.0973(2) Uani 1 1 d . U . . .
 N1 N 0.30828(14) 0.28039(13) 0.70949(13) 0.0410(4) Uani 1 1 d . U . . .
 C1 C 0.22557(14) 0.24533(13) 0.62884(13) 0.0305(4) Uani 1 1 d . U . . .
 C2 C 0.23595(13) 0.22912(11) 0.54882(12) 0.0267(3) Uani 1 1 d . . . . .
 C3 C 0.15217(14) 0.19380(11) 0.46575(13) 0.0283(4) Uani 1 1 d . . . . .
 C4 C 0.05465(14) 0.17317(13) 0.45898(14) 0.0335(4) Uani 1 1 d . . . . .
 H4 H -0.002425 0.149154 0.402173 0.040 Uiso 1 1 calc R U . . .
 C5 C 0.04308(14) 0.18866(13) 0.53748(14) 0.0331(4) Uani 1 1 d . . . . .
 C6 C 0.12643(14) 0.22417(13) 0.62104(14) 0.0316(4) Uani 1 1 d . . . . .
 C7 C 0.09544(15) 0.23754(14) 0.69686(14) 0.0344(4) Uani 1 1 d . . . . .
 C8 C -0.02089(16) 0.19493(17) 0.64738(16) 0.0447(5) Uani 1 1 d . . . . .
 H8A H -0.033140 0.141870 0.670797 0.054 Uiso 1 1 calc R U . . .
 H8B H -0.060512 0.236918 0.659065 0.054 Uiso 1 1 calc R U . . .
 C9 C -0.05572(15) 0.17000(14) 0.54464(15) 0.0382(4) Uani 1 1 d . . . . .
 C10 C -0.13052(17) 0.22561(17) 0.49105(18) 0.0470(5) Uani 1 1 d . . . . .
 H10A H -0.148188 0.209697 0.426780 0.071 Uiso 1 1 calc R U . . .
 H10B H -0.098657 0.287931 0.513263 0.071 Uiso 1 1 calc R U . . .
 H10C H -0.192342 0.214614 0.499004 0.071 Uiso 1 1 calc R U . . .
 C11 C -0.10610(18) 0.07274(16) 0.5082(2) 0.0501(6) Uani 1 1 d . . . . .
 H11A H -0.166986 0.061039 0.517430 0.075 Uiso 1 1 calc R U . . .
 H11B H -0.058131 0.036650 0.540307 0.075 Uiso 1 1 calc R U . . .
 H11C H -0.125376 0.058359 0.443445 0.075 Uiso 1 1 calc R U . . .
 C12 C 0.12127(17) 0.33376(14) 0.74276(16) 0.0398(5) Uani 1 1 d . . . . .
 C25 C 0.19395(19) 0.34719(14) 0.83284(16) 0.0407(5) Uani 1 1 d . . . . .
 C26 C 0.21827(16) 0.26209(13) 0.85423(14) 0.0344(4) Uani 1 1 d . . . . .
 C27 C 0.28866(17) 0.23936(14) 0.93073(14) 0.0399(5) Uani 1 1 d . . . . .
 H27 H 0.331251 0.283795 0.982286 0.048 Uiso 1 1 calc R U . . .
 C28 C 0.29822(16) 0.15174(14) 0.93346(14) 0.0376(4) Uani 1 1 d . . . . .
 C37 C 0.23157(15) 0.08606(13) 0.85839(14) 0.0332(4) Uani 1 1 d . . . . .
 C38 C 0.16363(15) 0.11080(13) 0.77979(13) 0.0324(4) Uani 1 1 d . . . . .
 H38 H 0.120721 0.066898 0.727832 0.039 Uiso 1 1 calc R U . . .
 C39 C 0.15812(14) 0.19742(13) 0.77674(13) 0.0307(4) Uani 1 1 d . . . . .
 C40 C 0.33416(13) 0.24676(11) 0.54042(12) 0.0272(4) Uani 1 1 d . . . . .
 C41 C 0.29503(15) 0.22687(12) 0.43561(13) 0.0312(4) Uani 1 1 d . . . . .
 H41A H 0.302898 0.282210 0.414172 0.037 Uiso 1 1 calc R U . . .
 H41B H 0.335481 0.188369 0.419886 0.037 Uiso 1 1 calc R U . . .
 C42 C 0.18128(14) 0.18101(11) 0.38940(13) 0.0291(4) Uani 1 1 d . . . . .
 C43 C 0.16726(18) 0.08340(13) 0.35219(16) 0.0402(5) Uani 1 1 d . . . . .
 H43A H 0.208302 0.055191 0.401053 0.060 Uiso 1 1 calc R U . . .
 H43B H 0.189157 0.076952 0.304544 0.060 Uiso 1 1 calc R U . . .
 H43C H 0.095339 0.055599 0.327156 0.060 Uiso 1 1 calc R U . . .
 C44 C 0.11872(17) 0.22455(14) 0.31191(15) 0.0390(4) Uani 1 1 d . . . . .
 H44A H 0.046657 0.196813 0.285833 0.058 Uiso 1 1 calc R U . . .
 H44B H 0.142074 0.217587 0.265260 0.058 Uiso 1 1 calc R U . . .
 H44C H 0.127362 0.287132 0.335022 0.058 Uiso 1 1 calc R U . . .
 C45 C 0.39597(14) 0.33979(11) 0.58220(13) 0.0289(4) Uani 1 1 d . . . . .
 C46 C 0.36558(16) 0.41890(12) 0.56831(14) 0.0325(4) Uani 1 1 d . . . . .
 H46 H 0.297674 0.419111 0.526245 0.039 Uiso 1 1 calc R U . . .
 C47 C 0.43380(17) 0.49915(12) 0.61557(14) 0.0351(4) Uani 1 1 d . . . . .
 C56 C 0.53492(16) 0.49855(12) 0.67695(14) 0.0347(4) Uani 1 1 d . . . . .
 C57 C 0.56473(15) 0.41776(13) 0.69032(14) 0.0347(4) Uani 1 1 d . . . . .
 H57 H 0.632594 0.416636 0.731781 0.042 Uiso 1 1 calc R U . . .
 C58 C 0.49592(14) 0.33953(12) 0.64349(13) 0.0306(4) Uani 1 1 d . . . . .
 C59 C 0.50659(14) 0.24843(12) 0.64883(13) 0.0301(4) Uani 1 1 d . . . . .
 C60 C 0.58896(14) 0.21425(13) 0.70199(14) 0.0336(4) Uani 1 1 d . . . . .
 H60 H 0.652128 0.252589 0.740767 0.040 Uiso 1 1 calc R U . . .
 C61 C 0.58019(14) 0.12373(13) 0.69924(13) 0.0319(4) Uani 1 1 d . . . . .
 C62 C 0.67515(15) 0.09180(14) 0.76174(14) 0.0370(4) Uani 1 1 d . . . . .
 C63 C 0.75649(16) 0.10792(15) 0.72875(16) 0.0409(5) Uani 1 1 d . . . . .
 H63A H 0.770664 0.170178 0.726644 0.061 Uiso 1 1 calc R U . . .
 H63B H 0.731753 0.072476 0.668161 0.061 Uiso 1 1 calc R U . . .
 H63C H 0.818994 0.091392 0.770367 0.061 Uiso 1 1 calc R U . . .
 C64 C 0.7176(2) 0.14272(19) 0.85913(16) 0.0529(6) Uani 1 1 d . . . . .
 H64A H 0.773586 0.117695 0.899319 0.079 Uiso 1 1 calc R U . . .
 H64B H 0.663608 0.138511 0.878204 0.079 Uiso 1 1 calc R U . . .
 H64C H 0.742779 0.204456 0.862009 0.079 Uiso 1 1 calc R U . . .
 C65 C 0.64934(17) -0.00562(16) 0.76254(16) 0.0451(5) Uani 1 1 d . . . . .
 H65A H 0.712967 -0.028846 0.785991 0.054 Uiso 1 1 calc R U . . .
 H65B H 0.618673 -0.012041 0.804206 0.054 Uiso 1 1 calc R U . . .
 C66 C 0.57650(16) -0.05951(14) 0.66990(16) 0.0400(5) Uani 1 1 d . . . . .
 H66A H 0.567363 -0.122314 0.673754 0.048 Uiso 1 1 calc R U . . .
 H66B H 0.606374 -0.052190 0.627785 0.048 Uiso 1 1 calc R U . . .
 C67 C 0.47181(15) -0.03262(12) 0.63201(14) 0.0326(4) Uani 1 1 d . . . . .
 C68 C 0.41050(16) -0.08201(12) 0.53374(15) 0.0362(4) Uani 1 1 d . . . . .
 H68A H 0.341269 -0.070345 0.509211 0.054 Uiso 1 1 calc R U . . .
 H68B H 0.407681 -0.145127 0.531599 0.054 Uiso 1 1 calc R U . . .
 H68C H 0.443391 -0.062113 0.497641 0.054 Uiso 1 1 calc R U . . .
 C69 C 0.41374(18) -0.05970(15) 0.68464(17) 0.0428(5) Uani 1 1 d . . . . .
 H69A H 0.451488 -0.028705 0.747723 0.064 Uiso 1 1 calc R U . . .
 H69B H 0.406371 -0.123124 0.682297 0.064 Uiso 1 1 calc R U . . .
 H69C H 0.346225 -0.044594 0.657565 0.064 Uiso 1 1 calc R U . . .
 C70 C 0.48670(14) 0.06736(12) 0.63968(13) 0.0293(4) Uani 1 1 d . . . . .
 C71 C 0.41279(13) 0.19330(12) 0.59123(13) 0.0277(4) Uani 1 1 d . . . . .
 C72 C 0.40344(14) 0.10382(12) 0.58761(13) 0.0283(4) Uani 1 1 d . . . . .
 H72 H 0.339626 0.066204 0.549260 0.034 Uiso 1 1 calc R U . . .
 C13 C 0.0908(14) 0.4145(8) 0.7143(11) 0.0434(19) Uani 0.421(5) 1 d . U P A 1
 H13 H 0.041143 0.411770 0.654083 0.052 Uiso 0.421(5) 1 calc R U P A 1
 C14 C 0.1335(8) 0.4961(7) 0.7741(8) 0.0483(15) Uani 0.421(5) 1 d . U P A 1
 C15 C 0.0864(7) 0.5756(5) 0.7408(7) 0.0606(14) Uani 0.421(5) 1 d D U P A 1
 C16 C 0.0619(11) 0.5780(7) 0.6497(8) 0.082(2) Uani 0.421(5) 1 d . U P A 1
 H16A H 0.124348 0.584806 0.642431 0.123 Uiso 0.421(5) 1 calc R U P A 1
 H16B H 0.028609 0.627692 0.632571 0.123 Uiso 0.421(5) 1 calc R U P A 1
 H16C H 0.015866 0.523292 0.610984 0.123 Uiso 0.421(5) 1 calc R U P A 1
 C17 C -0.0037(8) 0.5724(7) 0.7635(8) 0.085(2) Uani 0.421(5) 1 d . U P A 1
 H17A H -0.025491 0.512535 0.768750 0.127 Uiso 0.421(5) 1 calc R U P A 1
 H17B H -0.060282 0.590044 0.715348 0.127 Uiso 0.421(5) 1 calc R U P A 1
 H17C H 0.017170 0.612552 0.820907 0.127 Uiso 0.421(5) 1 calc R U P A 1
 C18 C 0.1690(9) 0.6586(5) 0.7884(6) 0.0828(19) Uani 0.421(5) 1 d D U P A 1
 H18A H 0.221982 0.656714 0.767567 0.099 Uiso 0.421(5) 1 calc R U P A 1
 H18B H 0.138647 0.710509 0.771686 0.099 Uiso 0.421(5) 1 calc R U P A 1
 C19 C 0.2161(8) 0.6677(4) 0.8868(6) 0.0759(17) Uani 0.421(5) 1 d D U P A 1
 H19A H 0.162569 0.669147 0.907063 0.091 Uiso 0.421(5) 1 calc R U P A 1
 H19B H 0.264715 0.724565 0.914421 0.091 Uiso 0.421(5) 1 calc R U P A 1
 C20 C 0.2725(9) 0.5942(5) 0.9216(7) 0.0637(15) Uani 0.421(5) 1 d D U P A 1
 C21 C 0.2929(8) 0.5968(5) 1.0186(6) 0.072(2) Uani 0.421(5) 1 d . U P A 1
 H21A H 0.316593 0.657699 1.051595 0.109 Uiso 0.421(5) 1 calc R U P A 1
 H21B H 0.345193 0.562650 1.046736 0.109 Uiso 0.421(5) 1 calc R U P A 1
 H21C H 0.230088 0.571631 1.020383 0.109 Uiso 0.421(5) 1 calc R U P A 1
 C22 C 0.3798(9) 0.6089(5) 0.9205(8) 0.083(2) Uani 0.421(5) 1 d . U P A 1
 H22A H 0.370249 0.615898 0.860041 0.125 Uiso 0.421(5) 1 calc R U P A 1
 H22B H 0.411431 0.558117 0.936177 0.125 Uiso 0.421(5) 1 calc R U P A 1
 H22C H 0.423880 0.661826 0.964656 0.125 Uiso 0.421(5) 1 calc R U P A 1
 C23 C 0.2150(7) 0.5044(7) 0.8598(8) 0.0499(15) Uani 0.421(5) 1 d . U P A 1
 C24 C 0.2468(9) 0.4287(10) 0.8902(11) 0.0424(19) Uani 0.421(5) 1 d . U P A 1
 H24 H 0.302468 0.432460 0.947775 0.051 Uiso 0.421(5) 1 calc R U P A 1
 C29 C 0.3885(4) 0.1212(4) 1.0081(4) 0.0383(12) Uani 0.538(4) 1 d D U P B 1
 C30 C 0.4820(3) 0.1391(3) 0.9901(4) 0.0552(12) Uani 0.538(4) 1 d D U P B 1
 H30A H 0.496594 0.201180 0.987432 0.083 Uiso 0.538(4) 1 calc R U P B 1
 H30B H 0.467865 0.102674 0.932432 0.083 Uiso 0.538(4) 1 calc R U P B 1
 H30C H 0.540910 0.124910 1.038967 0.083 Uiso 0.538(4) 1 calc R U P B 1
 C31 C 0.4142(6) 0.1780(3) 1.0985(4) 0.0614(16) Uani 0.538(4) 1 d D U P B 1
 H31A H 0.467458 0.157645 1.147088 0.092 Uiso 0.538(4) 1 calc R U P B 1
 H31B H 0.353213 0.173781 1.108022 0.092 Uiso 0.538(4) 1 calc R U P B 1
 H31C H 0.438410 0.239140 1.098592 0.092 Uiso 0.538(4) 1 calc R U P B 1
 C32 C 0.3641(5) 0.0252(3) 1.0133(4) 0.0406(13) Uani 0.538(4) 1 d D U P B 1
 H32A H 0.426646 0.008667 1.056536 0.049 Uiso 0.538(4) 1 calc R U P B 1
 H32B H 0.313297 0.018144 1.036863 0.049 Uiso 0.538(4) 1 calc R U P B 1
 C33 C 0.3232(3) -0.0357(2) 0.9232(3) 0.0383(9) Uani 0.538(4) 1 d D U P B 1
 H33A H 0.312837 -0.097042 0.931514 0.046 Uiso 0.538(4) 1 calc R U P B 1
 H33B H 0.374082 -0.028846 0.899742 0.046 Uiso 0.538(4) 1 calc R U P B 1
 C34 C 0.2221(5) -0.0180(6) 0.8535(4) 0.0339(15) Uani 0.538(4) 1 d D U P B 1
 C35 C 0.1363(4) -0.0483(4) 0.8769(4) 0.0443(12) Uani 0.538(4) 1 d D U P B 1
 H35A H 0.127413 -0.111779 0.874163 0.066 Uiso 0.538(4) 1 calc R U P B 1
 H35B H 0.073038 -0.034224 0.833608 0.066 Uiso 0.538(4) 1 calc R U P B 1
 H35C H 0.153329 -0.018229 0.938088 0.066 Uiso 0.538(4) 1 calc R U P B 1
 C36 C 0.2003(4) -0.0706(3) 0.7617(3) 0.0471(11) Uani 0.538(4) 1 d D U P B 1
 H36A H 0.250967 -0.046371 0.743359 0.071 Uiso 0.538(4) 1 calc R U P B 1
 H36B H 0.132163 -0.067248 0.716702 0.071 Uiso 0.538(4) 1 calc R U P B 1
 H36C H 0.203716 -0.132060 0.766226 0.071 Uiso 0.538(4) 1 calc R U P B 1
 C48 C 0.4015(10) 0.5826(11) 0.5841(10) 0.043(4) Uani 0.159(6) 1 d D U P C 1
 C49 C 0.3354(14) 0.5751(10) 0.4822(9) 0.050(4) Uani 0.159(6) 1 d D U P C 1
 H49A H 0.367516 0.546728 0.448664 0.075 Uiso 0.159(6) 1 calc R U P C 1
 H49B H 0.328611 0.633864 0.468824 0.075 Uiso 0.159(6) 1 calc R U P C 1
 H49C H 0.267825 0.540020 0.464031 0.075 Uiso 0.159(6) 1 calc R U P C 1
 C50 C 0.3427(14) 0.6053(12) 0.6366(12) 0.054(4) Uani 0.159(6) 1 d D U P C 1
 H50A H 0.300119 0.551751 0.635636 0.081 Uiso 0.159(6) 1 calc R U P C 1
 H50B H 0.299396 0.646327 0.608651 0.081 Uiso 0.159(6) 1 calc R U P C 1
 H50C H 0.390650 0.632626 0.699247 0.081 Uiso 0.159(6) 1 calc R U P C 1
 C51 C 0.4961(9) 0.6551(7) 0.6153(8) 0.042(3) Uani 0.159(6) 1 d D U P C 1
 H51A H 0.529417 0.643453 0.576067 0.051 Uiso 0.159(6) 1 calc R U P C 1
 H51B H 0.474380 0.712088 0.607885 0.051 Uiso 0.159(6) 1 calc R U P C 1
 C52 C 0.5718(16) 0.6617(14) 0.7118(12) 0.045(4) Uani 0.159(6) 1 d D U P C 1
 H52A H 0.539184 0.675463 0.751187 0.054 Uiso 0.159(6) 1 calc R U P C 1
 H52B H 0.629344 0.710711 0.728060 0.054 Uiso 0.159(6) 1 calc R U P C 1
 C53 C 0.6132(18) 0.5776(16) 0.7299(16) 0.044(5) Uani 0.159(6) 1 d D U P C 1
 C54 C 0.700(2) 0.5790(16) 0.7029(18) 0.038(5) Uani 0.159(6) 1 d D U P C 1
 H54A H 0.725997 0.524678 0.711350 0.058 Uiso 0.159(6) 1 calc R U P C 1
 H54B H 0.754664 0.629346 0.740725 0.058 Uiso 0.159(6) 1 calc R U P C 1
 H54C H 0.674153 0.583996 0.639241 0.058 Uiso 0.159(6) 1 calc R U P C 1
 C55 C 0.657(3) 0.573(2) 0.8311(17) 0.047(6) Uani 0.159(6) 1 d D U P C 1
 H55A H 0.600758 0.563296 0.847447 0.071 Uiso 0.159(6) 1 calc R U P C 1
 H55B H 0.702844 0.628974 0.867354 0.071 Uiso 0.159(6) 1 calc R U P C 1
 H55C H 0.694027 0.525298 0.842893 0.071 Uiso 0.159(6) 1 calc R U P C 1
 C13A C 0.0792(11) 0.3963(6) 0.7022(9) 0.0465(17) Uani 0.579(5) 1 d . U P A 2
 H13A H 0.030539 0.382150 0.640284 0.056 Uiso 0.579(5) 1 calc R U P A 2
 C14A C 0.1057(5) 0.4829(5) 0.7494(6) 0.0517(14) Uani 0.579(5) 1 d . U P A 2
 C15A C 0.0518(5) 0.5529(4) 0.7040(6) 0.0652(14) Uani 0.579(5) 1 d . U P A 2
 C16A C 0.0389(6) 0.5466(5) 0.6074(6) 0.0822(17) Uani 0.579(5) 1 d . U P A 2
 H16D H 0.105605 0.549814 0.607994 0.123 Uiso 0.579(5) 1 calc R U P A 2
 H16E H 0.008553 0.595168 0.582145 0.123 Uiso 0.579(5) 1 calc R U P A 2
 H16F H -0.005581 0.490690 0.570072 0.123 Uiso 0.579(5) 1 calc R U P A 2
 C17A C -0.0594(4) 0.5340(3) 0.6833(6) 0.0797(18) Uani 0.579(5) 1 d . U P A 2
 H17D H -0.089576 0.472867 0.651977 0.120 Uiso 0.579(5) 1 calc R U P A 2
 H17E H -0.095402 0.573116 0.644558 0.120 Uiso 0.579(5) 1 calc R U P A 2
 H17F H -0.065209 0.543709 0.739776 0.120 Uiso 0.579(5) 1 calc R U P A 2
 C18A C 0.1061(7) 0.6438(4) 0.7543(6) 0.0940(18) Uani 0.579(5) 1 d . U P A 2
 H18C H 0.164145 0.660147 0.740999 0.113 Uiso 0.579(5) 1 calc R U P A 2
 H18D H 0.059190 0.684626 0.731757 0.113 Uiso 0.579(5) 1 calc R U P A 2
 C19A C 0.1428(7) 0.6546(4) 0.8484(6) 0.0901(16) Uani 0.579(5) 1 d . U P A 2
 H19C H 0.083075 0.646684 0.860786 0.108 Uiso 0.579(5) 1 calc R U P A 2
 H19D H 0.179134 0.716221 0.875110 0.108 Uiso 0.579(5) 1 calc R U P A 2
 C20A C 0.2165(6) 0.5932(4) 0.9015(5) 0.0729(13) Uani 0.579(5) 1 d . U P A 2
 C21A C 0.2091(9) 0.5917(4) 0.9874(6) 0.103(2) Uani 0.579(5) 1 d . U P A 2
 H21D H 0.219015 0.651980 1.018288 0.155 Uiso 0.579(5) 1 calc R U P A 2
 H21E H 0.261745 0.562882 1.026427 0.155 Uiso 0.579(5) 1 calc R U P A 2
 H21F H 0.141844 0.559353 0.974136 0.155 Uiso 0.579(5) 1 calc R U P A 2
 C22A C 0.3204(7) 0.6250(5) 0.9093(8) 0.116(3) Uani 0.579(5) 1 d . U P A 2
 H22D H 0.325163 0.595748 0.856369 0.174 Uiso 0.579(5) 1 calc R U P A 2
 H22E H 0.372354 0.611506 0.964202 0.174 Uiso 0.579(5) 1 calc R U P A 2
 H22F H 0.331402 0.688594 0.912440 0.174 Uiso 0.579(5) 1 calc R U P A 2
 C23A C 0.1791(5) 0.5013(5) 0.8432(6) 0.0514(12) Uani 0.579(5) 1 d . U P A 2
 C24A C 0.2194(6) 0.4326(7) 0.8828(8) 0.0460(16) Uani 0.579(5) 1 d . U P A 2
 H24A H 0.265339 0.444103 0.945424 0.055 Uiso 0.579(5) 1 calc R U P A 2
 C29A C 0.3801(5) 0.1442(4) 1.0265(5) 0.0394(15) Uani 0.462(4) 1 d D . P B 2
 C30A C 0.4815(4) 0.2045(4) 1.0504(5) 0.0663(18) Uani 0.462(4) 1 d D . P B 2
 H30D H 0.476584 0.265722 1.064894 0.100 Uiso 0.462(4) 1 calc R U P B 2
 H30E H 0.496805 0.196513 0.998731 0.100 Uiso 0.462(4) 1 calc R U P B 2
 H30F H 0.535983 0.189696 1.102736 0.100 Uiso 0.462(4) 1 calc R U P B 2
 C31A C 0.3527(7) 0.1643(4) 1.1037(4) 0.0572(17) Uani 0.462(4) 1 d D . P B 2
 H31D H 0.404956 0.151386 1.158856 0.086 Uiso 0.462(4) 1 calc R U P B 2
 H31E H 0.286664 0.127980 1.088414 0.086 Uiso 0.462(4) 1 calc R U P B 2
 H31F H 0.348928 0.226411 1.113756 0.086 Uiso 0.462(4) 1 calc R U P B 2
 C32A C 0.3944(5) 0.0495(4) 1.0159(4) 0.0391(14) Uani 0.462(4) 1 d D . P B 2
 H32C H 0.434903 0.042657 0.982315 0.047 Uiso 0.462(4) 1 calc R U P B 2
 H32D H 0.433202 0.036229 1.076514 0.047 Uiso 0.462(4) 1 calc R U P B 2
 C33A C 0.2951(4) -0.0153(3) 0.9668(3) 0.0365(11) Uani 0.462(4) 1 d D . P B 2
 H33C H 0.253299 -0.007087 0.999013 0.044 Uiso 0.462(4) 1 calc R U P B 2
 H33D H 0.308729 -0.075593 0.967417 0.044 Uiso 0.462(4) 1 calc R U P B 2
 C34A C 0.2348(5) -0.0051(6) 0.8682(4) 0.0307(17) Uani 0.462(4) 1 d D . P B 2
 C35A C 0.1266(4) -0.0563(4) 0.8347(5) 0.0453(14) Uani 0.462(4) 1 d D . P B 2
 H35D H 0.129153 -0.115086 0.848908 0.068 Uiso 0.462(4) 1 calc R U P B 2
 H35E H 0.088912 -0.061151 0.769180 0.068 Uiso 0.462(4) 1 calc R U P B 2
 H35F H 0.092430 -0.025446 0.864609 0.068 Uiso 0.462(4) 1 calc R U P B 2
 C36A C 0.2818(5) -0.0436(4) 0.8102(3) 0.0476(13) Uani 0.462(4) 1 d D . P B 2
 H36D H 0.350956 -0.010429 0.831461 0.071 Uiso 0.462(4) 1 calc R U P B 2
 H36E H 0.240361 -0.040093 0.747011 0.071 Uiso 0.462(4) 1 calc R U P B 2
 H36F H 0.284114 -0.105159 0.814915 0.071 Uiso 0.462(4) 1 calc R U P B 2
 C48A C 0.3931(3) 0.5848(2) 0.6015(2) 0.0427(8) Uani 0.841(6) 1 d D . P C 2
 C49A C 0.3812(4) 0.6031(3) 0.5094(3) 0.0645(11) Uani 0.841(6) 1 d D . P C 2
 H49D H 0.330762 0.555644 0.461150 0.097 Uiso 0.841(6) 1 calc R U P C 2
 H49E H 0.446803 0.606418 0.507855 0.097 Uiso 0.841(6) 1 calc R U P C 2
 H49F H 0.358575 0.658897 0.500601 0.097 Uiso 0.841(6) 1 calc R U P C 2
 C50A C 0.2904(4) 0.5783(2) 0.6030(3) 0.0580(9) Uani 0.841(6) 1 d D . P C 2
 H50D H 0.271967 0.636259 0.603520 0.087 Uiso 0.841(6) 1 calc R U P C 2
 H50E H 0.294904 0.557421 0.657309 0.087 Uiso 0.841(6) 1 calc R U P C 2
 H50F H 0.238342 0.537088 0.549143 0.087 Uiso 0.841(6) 1 calc R U P C 2
 C51A C 0.4672(3) 0.66189(17) 0.6774(2) 0.0503(8) Uani 0.841(6) 1 d D . P C 2
 H51C H 0.448650 0.717734 0.659792 0.060 Uiso 0.841(6) 1 calc R U P C 2
 H51D H 0.460144 0.657571 0.733143 0.060 Uiso 0.841(6) 1 calc R U P C 2
 C52A C 0.5760(4) 0.6632(3) 0.6967(3) 0.0520(11) Uani 0.841(6) 1 d D . P C 2
 H52C H 0.619374 0.716960 0.741436 0.062 Uiso 0.841(6) 1 calc R U P C 2
 H52D H 0.582456 0.665672 0.640418 0.062 Uiso 0.841(6) 1 calc R U P C 2
 C53A C 0.6147(4) 0.5831(3) 0.7331(3) 0.0433(10) Uani 0.841(6) 1 d D . P C 2
 C54A C 0.7153(5) 0.5805(5) 0.7286(5) 0.0624(17) Uani 0.841(6) 1 d D . P C 2
 H54D H 0.702148 0.566970 0.665228 0.094 Uiso 0.841(6) 1 calc R U P C 2
 H54E H 0.746965 0.535221 0.759892 0.094 Uiso 0.841(6) 1 calc R U P C 2
 H54F H 0.761177 0.637730 0.757717 0.094 Uiso 0.841(6) 1 calc R U P C 2
 C55A C 0.6352(6) 0.5908(5) 0.8327(4) 0.0536(13) Uani 0.841(6) 1 d D . P C 2
 H55D H 0.685887 0.644171 0.869096 0.080 Uiso 0.841(6) 1 calc R U P C 2
 H55E H 0.660981 0.539508 0.855131 0.080 Uiso 0.841(6) 1 calc R U P C 2
 H55F H 0.571846 0.593725 0.836973 0.080 Uiso 0.841(6) 1 calc R U P C 2
 C73 C 0.0301(16) 0.1594(14) 1.0382(15) 0.121(5) Uani 0.262(5) 1 d D U P D 1
 H73A H -0.017331 0.114685 0.985218 0.182 Uiso 0.262(5) 1 calc R U P D 1
 H73B H -0.008166 0.196345 1.057777 0.182 Uiso 0.262(5) 1 calc R U P D 1
 H73C H 0.069616 0.130757 1.087321 0.182 Uiso 0.262(5) 1 calc R U P D 1
 C74 C 0.1013(13) 0.2155(12) 1.0140(14) 0.118(3) Uani 0.262(5) 1 d D U P D 1
 H74A H 0.171515 0.223342 1.062886 0.141 Uiso 0.262(5) 1 calc R U P D 1
 H74B H 0.099579 0.183794 0.958123 0.141 Uiso 0.262(5) 1 calc R U P D 1
 C75 C 0.0780(12) 0.3015(10) 0.9999(11) 0.110(3) Uani 0.262(5) 1 d D U P D 1
 H75A H 0.136944 0.338480 0.999458 0.132 Uiso 0.262(5) 1 calc R U P D 1
 H75B H 0.068578 0.329469 1.051421 0.132 Uiso 0.262(5) 1 calc R U P D 1
 C76 C -0.0172(18) 0.2994(11) 0.9119(15) 0.111(3) Uani 0.262(5) 1 d D U P D 1
 H76A H -0.015300 0.261326 0.861035 0.134 Uiso 0.262(5) 1 calc R U P D 1
 H76B H -0.078886 0.274959 0.917096 0.134 Uiso 0.262(5) 1 calc R U P D 1
 C77 C -0.0210(12) 0.3893(12) 0.8946(15) 0.099(3) Uani 0.262(5) 1 d D U P D 1
 H77A H 0.031292 0.409423 0.875450 0.119 Uiso 0.262(5) 1 calc R U P D 1
 H77B H -0.009095 0.430480 0.949612 0.119 Uiso 0.262(5) 1 calc R U P D 1
 C78 C -0.1307(14) 0.3838(12) 0.8169(16) 0.113(5) Uani 0.262(5) 1 d D U P D 1
 H78A H -0.133018 0.361650 0.758509 0.170 Uiso 0.262(5) 1 calc R U P D 1
 H78B H -0.147628 0.442325 0.817423 0.170 Uiso 0.262(5) 1 calc R U P D 1
 H78C H -0.180085 0.344003 0.826409 0.170 Uiso 0.262(5) 1 calc R U P D 1
 C73A C 0.1025(6) 0.0999(5) 1.0760(4) 0.110(2) Uani 0.738(5) 1 d D U P D 2
 H73D H 0.112856 0.041629 1.057393 0.165 Uiso 0.738(5) 1 calc R U P D 2
 H73E H 0.053921 0.094126 1.101246 0.165 Uiso 0.738(5) 1 calc R U P D 2
 H73F H 0.167563 0.135822 1.121954 0.165 Uiso 0.738(5) 1 calc R U P D 2
 C74A C 0.0608(5) 0.1437(5) 0.9943(4) 0.0964(15) Uani 0.738(5) 1 d D U P D 2
 H74C H 0.108027 0.145649 0.966680 0.116 Uiso 0.738(5) 1 calc R U P D 2
 H74D H -0.005565 0.107735 0.948752 0.116 Uiso 0.738(5) 1 calc R U P D 2
 C75A C 0.0474(5) 0.2329(5) 1.0171(5) 0.1027(15) Uani 0.738(5) 1 d D U P D 2
 H75C H 0.113952 0.269416 1.061547 0.123 Uiso 0.738(5) 1 calc R U P D 2
 H75D H 0.001138 0.231308 1.045708 0.123 Uiso 0.738(5) 1 calc R U P D 2
 C76A C 0.0033(5) 0.2751(4) 0.9335(5) 0.0965(15) Uani 0.738(5) 1 d D U P D 2
 H76C H 0.048552 0.274531 0.903986 0.116 Uiso 0.738(5) 1 calc R U P D 2
 H76D H -0.063964 0.239011 0.889969 0.116 Uiso 0.738(5) 1 calc R U P D 2
 C77A C -0.0087(7) 0.3648(5) 0.9535(6) 0.126(2) Uani 0.738(5) 1 d D U P D 2
 H77C H 0.059313 0.403073 0.989514 0.152 Uiso 0.738(5) 1 calc R U P D 2
 H77D H -0.046199 0.367240 0.990127 0.152 Uiso 0.738(5) 1 calc R U P D 2
 C78A C -0.0676(9) 0.3996(6) 0.8649(7) 0.133(3) Uani 0.738(5) 1 d D U P D 2
 H78D H -0.129497 0.356425 0.824188 0.200 Uiso 0.738(5) 1 calc R U P D 2
 H78E H -0.024159 0.409197 0.834959 0.200 Uiso 0.738(5) 1 calc R U P D 2
 H78F H -0.086097 0.455109 0.880150 0.200 Uiso 0.738(5) 1 calc R U P D 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ge1 N1 1.6395(19) . ?
 N1 C1 1.362(3) . ?
 C1 C2 1.407(3) . ?
 C1 C6 1.413(3) . ?
 C2 C3 1.392(3) . ?
 C2 C40 1.519(2) . ?
 C3 C4 1.395(3) . ?
 C3 C42 1.512(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.391(3) . ?
 C5 C6 1.394(3) . ?
 C5 C9 1.518(3) . ?
 C6 C7 1.523(3) . ?
 C7 C8 1.569(3) . ?
 C7 C12 1.526(3) . ?
 C7 C39 1.525(3) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.546(3) . ?
 C9 C10 1.539(3) . ?
 C9 C11 1.533(3) . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C25 1.394(3) . ?
 C12 C13 1.460(14) . ?
 C12 C13A 1.327(13) . ?
 C25 C26 1.470(3) . ?
 C25 C24 1.403(17) . ?
 C25 C24A 1.400(11) . ?
 C26 C27 1.381(3) . ?
 C26 C39 1.400(3) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.401(3) . ?
 C28 C37 1.406(3) . ?
 C28 C29 1.564(7) . ?
 C28 C29A 1.537(7) . ?
 C37 C38 1.405(3) . ?
 C37 C34 1.608(9) . ?
 C37 C34A 1.461(10) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.375(3) . ?
 C40 C41 1.565(3) . ?
 C40 C45 1.524(2) . ?
 C40 C71 1.533(2) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C42 1.551(3) . ?
 C42 C43 1.532(3) . ?
 C42 C44 1.531(3) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 C46 1.383(3) . ?
 C45 C58 1.395(3) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.408(3) . ?
 C47 C56 1.410(3) . ?
 C47 C48 1.52(2) . ?
 C47 C48A 1.542(4) . ?
 C56 C57 1.404(3) . ?
 C56 C53 1.47(3) . ?
 C56 C53A 1.546(6) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.387(3) . ?
 C58 C59 1.465(3) . ?
 C59 C60 1.384(3) . ?
 C59 C71 1.399(3) . ?
 C60 H60 0.9500 . ?
 C60 C61 1.401(3) . ?
 C61 C62 1.538(3) . ?
 C61 C70 1.411(3) . ?
 C62 C63 1.535(3) . ?
 C62 C64 1.535(3) . ?
 C62 C65 1.530(3) . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C65 C66 1.514(3) . ?
 C66 H66A 0.9900 . ?
 C66 H66B 0.9900 . ?
 C66 C67 1.541(3) . ?
 C67 C68 1.534(3) . ?
 C67 C69 1.532(3) . ?
 C67 C70 1.536(3) . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C69 H69A 0.9800 . ?
 C69 H69B 0.9800 . ?
 C69 H69C 0.9800 . ?
 C70 C72 1.408(3) . ?
 C71 C72 1.383(2) . ?
 C72 H72 0.9500 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.406(13) . ?
 C14 C15 1.548(12) . ?
 C14 C23 1.400(14) . ?
 C15 C16 1.411(14) . ?
 C15 C17 1.536(12) . ?
 C15 C18 1.530(8) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C19 1.463(8) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.533(7) . ?
 C20 C21 1.510(12) . ?
 C20 C22 1.589(13) . ?
 C20 C23 1.537(13) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 C24 1.403(12) . ?
 C24 H24 0.9500 . ?
 C29 C30 1.542(6) . ?
 C29 C31 1.520(7) . ?
 C29 C32 1.524(6) . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9900 . ?
 C32 H32B 0.9900 . ?
 C32 C33 1.505(6) . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C34 1.538(6) . ?
 C34 C35 1.524(6) . ?
 C34 C36 1.528(6) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C48 C49 1.537(10) . ?
 C48 C50 1.522(11) . ?
 C48 C51 1.538(10) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.499(11) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.530(9) . ?
 C53 C54 1.534(10) . ?
 C53 C55 1.543(10) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.398(9) . ?
 C14A C15A 1.522(9) . ?
 C14A C23A 1.439(10) . ?
 C15A C16A 1.532(12) . ?
 C15A C17A 1.514(8) . ?
 C15A C18A 1.491(9) . ?
 C16A H16D 0.9800 . ?
 C16A H16E 0.9800 . ?
 C16A H16F 0.9800 . ?
 C17A H17D 0.9800 . ?
 C17A H17E 0.9800 . ?
 C17A H17F 0.9800 . ?
 C18A H18C 0.9900 . ?
 C18A H18D 0.9900 . ?
 C18A C19A 1.405(12) . ?
 C19A H19C 0.9900 . ?
 C19A H19D 0.9900 . ?
 C19A C20A 1.597(10) . ?
 C20A C21A 1.488(11) . ?
 C20A C22A 1.505(11) . ?
 C20A C23A 1.524(9) . ?
 C21A H21D 0.9800 . ?
 C21A H21E 0.9800 . ?
 C21A H21F 0.9800 . ?
 C22A H22D 0.9800 . ?
 C22A H22E 0.9800 . ?
 C22A H22F 0.9800 . ?
 C23A C24A 1.395(10) . ?
 C24A H24A 0.9500 . ?
 C29A C30A 1.536(7) . ?
 C29A C31A 1.520(8) . ?
 C29A C32A 1.525(7) . ?
 C30A H30D 0.9800 . ?
 C30A H30E 0.9800 . ?
 C30A H30F 0.9800 . ?
 C31A H31D 0.9800 . ?
 C31A H31E 0.9800 . ?
 C31A H31F 0.9800 . ?
 C32A H32C 0.9900 . ?
 C32A H32D 0.9900 . ?
 C32A C33A 1.504(7) . ?
 C33A H33C 0.9900 . ?
 C33A H33D 0.9900 . ?
 C33A C34A 1.541(7) . ?
 C34A C35A 1.527(7) . ?
 C34A C36A 1.527(7) . ?
 C35A H35D 0.9800 . ?
 C35A H35E 0.9800 . ?
 C35A H35F 0.9800 . ?
 C36A H36D 0.9800 . ?
 C36A H36E 0.9800 . ?
 C36A H36F 0.9800 . ?
 C48A C49A 1.539(4) . ?
 C48A C50A 1.526(5) . ?
 C48A C51A 1.540(4) . ?
 C49A H49D 0.9800 . ?
 C49A H49E 0.9800 . ?
 C49A H49F 0.9800 . ?
 C50A H50D 0.9800 . ?
 C50A H50E 0.9800 . ?
 C50A H50F 0.9800 . ?
 C51A H51C 0.9900 . ?
 C51A H51D 0.9900 . ?
 C51A C52A 1.503(6) . ?
 C52A H52C 0.9900 . ?
 C52A H52D 0.9900 . ?
 C52A C53A 1.529(4) . ?
 C53A C54A 1.533(4) . ?
 C53A C55A 1.543(4) . ?
 C54A H54D 0.9800 . ?
 C54A H54E 0.9800 . ?
 C54A H54F 0.9800 . ?
 C55A H55D 0.9800 . ?
 C55A H55E 0.9800 . ?
 C55A H55F 0.9800 . ?
 C73 H73A 0.9800 . ?
 C73 H73B 0.9800 . ?
 C73 H73C 0.9800 . ?
 C73 C74 1.509(13) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.454(13) . ?
 C75 H75A 0.9900 . ?
 C75 H75B 0.9900 . ?
 C75 C76 1.533(13) . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.475(13) . ?
 C77 H77A 0.9900 . ?
 C77 H77B 0.9900 . ?
 C77 C78 1.571(15) . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C73A H73D 0.9800 . ?
 C73A H73E 0.9800 . ?
 C73A H73F 0.9800 . ?
 C73A C74A 1.526(9) . ?
 C74A H74C 0.9900 . ?
 C74A H74D 0.9900 . ?
 C74A C75A 1.464(9) . ?
 C75A H75C 0.9900 . ?
 C75A H75D 0.9900 . ?
 C75A C76A 1.538(10) . ?
 C76A H76C 0.9900 . ?
 C76A H76D 0.9900 . ?
 C76A C77A 1.454(10) . ?
 C77A H77C 0.9900 . ?
 C77A H77D 0.9900 . ?
 C77A C78A 1.568(12) . ?
 C78A H78D 0.9800 . ?
 C78A H78E 0.9800 . ?
 C78A H78F 0.9800 . ?

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
 C1 N1 Ge1 174.80(16) . . ?
 N1 C1 C2 120.63(17) . . ?
 N1 C1 C6 122.34(18) . . ?
 C2 C1 C6 117.04(17) . . ?
 C1 C2 C40 126.48(17) . . ?
 C3 C2 C1 121.38(17) . . ?
 C3 C2 C40 112.14(16) . . ?
 C2 C3 C4 121.01(18) . . ?
 C2 C3 C42 112.29(16) . . ?
 C4 C3 C42 126.69(17) . . ?
 C3 C4 H4 120.8 . . ?
 C5 C4 C3 118.33(18) . . ?
 C5 C4 H4 120.8 . . ?
 C4 C5 C6 121.16(17) . . ?
 C4 C5 C9 126.46(18) . . ?
 C6 C5 C9 112.38(18) . . ?
 C1 C6 C7 126.89(18) . . ?
 C5 C6 C1 121.08(18) . . ?
 C5 C6 C7 112.02(17) . . ?
 C6 C7 C8 102.44(17) . . ?
 C6 C7 C12 112.18(16) . . ?
 C6 C7 C39 112.56(15) . . ?
 C12 C7 C8 115.40(17) . . ?
 C39 C7 C8 114.23(17) . . ?
 C39 C7 C12 100.51(17) . . ?
 C7 C8 H8A 109.8 . . ?
 C7 C8 H8B 109.8 . . ?
 H8A C8 H8B 108.2 . . ?
 C9 C8 C7 109.49(16) . . ?
 C9 C8 H8A 109.8 . . ?
 C9 C8 H8B 109.8 . . ?
 C5 C9 C8 103.15(16) . . ?
 C5 C9 C10 110.89(17) . . ?
 C5 C9 C11 110.62(18) . . ?
 C10 C9 C8 112.07(19) . . ?
 C11 C9 C8 111.24(19) . . ?
 C11 C9 C10 108.81(19) . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C9 C11 H11A 109.5 . . ?
 C9 C11 H11B 109.5 . . ?
 C9 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C25 C12 C7 111.31(17) . . ?
 C25 C12 C13 113.2(6) . . ?
 C13 C12 C7 135.5(6) . . ?
 C13A C12 C7 124.2(5) . . ?
 C13A C12 C25 124.5(5) . . ?
 C12 C25 C26 108.56(19) . . ?
 C12 C25 C24 126.2(6) . . ?
 C12 C25 C24A 116.1(5) . . ?
 C24 C25 C26 124.6(5) . . ?
 C24A C25 C26 135.1(5) . . ?
 C27 C26 C25 132.2(2) . . ?
 C27 C26 C39 119.80(18) . . ?
 C39 C26 C25 107.97(19) . . ?
 C26 C27 H27 119.5 . . ?
 C26 C27 C28 121.02(19) . . ?
 C28 C27 H27 119.5 . . ?
 C27 C28 C37 119.01(19) . . ?
 C27 C28 C29 124.8(3) . . ?
 C27 C28 C29A 110.6(3) . . ?
 C37 C28 C29 115.6(3) . . ?
 C37 C28 C29A 130.3(3) . . ?
 C28 C37 C34 126.0(3) . . ?
 C28 C37 C34A 117.4(3) . . ?
 C38 C37 C28 118.98(18) . . ?
 C38 C37 C34 114.9(3) . . ?
 C38 C37 C34A 123.6(3) . . ?
 C37 C38 H38 119.4 . . ?
 C39 C38 C37 121.19(18) . . ?
 C39 C38 H38 119.4 . . ?
 C26 C39 C7 111.39(17) . . ?
 C38 C39 C7 128.94(18) . . ?
 C38 C39 C26 119.64(18) . . ?
 C2 C40 C41 102.27(14) . . ?
 C2 C40 C45 114.68(14) . . ?
 C2 C40 C71 114.31(14) . . ?
 C45 C40 C41 111.30(14) . . ?
 C45 C40 C71 100.80(14) . . ?
 C71 C40 C41 113.99(15) . . ?
 C40 C41 H41A 109.9 . . ?
 C40 C41 H41B 109.9 . . ?
 H41A C41 H41B 108.3 . . ?
 C42 C41 C40 109.08(15) . . ?
 C42 C41 H41A 109.9 . . ?
 C42 C41 H41B 109.9 . . ?
 C3 C42 C41 102.74(15) . . ?
 C3 C42 C43 111.12(16) . . ?
 C3 C42 C44 111.80(15) . . ?
 C43 C42 C41 111.53(16) . . ?
 C44 C42 C41 110.75(15) . . ?
 C44 C42 C43 108.85(17) . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C42 C44 H44A 109.5 . . ?
 C42 C44 H44B 109.5 . . ?
 C42 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C46 C45 C40 129.25(18) . . ?
 C46 C45 C58 119.46(17) . . ?
 C58 C45 C40 111.27(15) . . ?
 C45 C46 H46 119.5 . . ?
 C45 C46 C47 121.00(19) . . ?
 C47 C46 H46 119.5 . . ?
 C46 C47 C56 119.32(18) . . ?
 C46 C47 C48 117.7(5) . . ?
 C46 C47 C48A 118.3(2) . . ?
 C56 C47 C48 121.7(5) . . ?
 C56 C47 C48A 122.3(2) . . ?
 C47 C56 C53 124.5(7) . . ?
 C47 C56 C53A 123.1(2) . . ?
 C57 C56 C47 119.06(18) . . ?
 C57 C56 C53 116.4(7) . . ?
 C57 C56 C53A 117.8(2) . . ?
 C56 C57 H57 119.7 . . ?
 C58 C57 C56 120.57(19) . . ?
 C58 C57 H57 119.7 . . ?
 C45 C58 C59 108.46(16) . . ?
 C57 C58 C45 120.59(18) . . ?
 C57 C58 C59 130.88(18) . . ?
 C60 C59 C58 130.53(18) . . ?
 C60 C59 C71 120.69(17) . . ?
 C71 C59 C58 108.70(16) . . ?
 C59 C60 H60 119.6 . . ?
 C59 C60 C61 120.71(18) . . ?
 C61 C60 H60 119.6 . . ?
 C60 C61 C62 117.12(18) . . ?
 C60 C61 C70 119.05(17) . . ?
 C70 C61 C62 123.83(17) . . ?
 C63 C62 C61 108.71(17) . . ?
 C63 C62 C64 108.95(19) . . ?
 C64 C62 C61 110.25(17) . . ?
 C65 C62 C61 110.91(17) . . ?
 C65 C62 C63 110.31(18) . . ?
 C65 C62 C64 107.69(19) . . ?
 C62 C63 H63A 109.5 . . ?
 C62 C63 H63B 109.5 . . ?
 C62 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C62 C64 H64A 109.5 . . ?
 C62 C64 H64B 109.5 . . ?
 C62 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C62 C65 H65A 109.0 . . ?
 C62 C65 H65B 109.0 . . ?
 H65A C65 H65B 107.8 . . ?
 C66 C65 C62 112.90(17) . . ?
 C66 C65 H65A 109.0 . . ?
 C66 C65 H65B 109.0 . . ?
 C65 C66 H66A 109.2 . . ?
 C65 C66 H66B 109.2 . . ?
 C65 C66 C67 112.27(18) . . ?
 H66A C66 H66B 107.9 . . ?
 C67 C66 H66A 109.2 . . ?
 C67 C66 H66B 109.2 . . ?
 C68 C67 C66 107.38(17) . . ?
 C68 C67 C70 112.28(15) . . ?
 C69 C67 C66 110.89(17) . . ?
 C69 C67 C68 108.05(17) . . ?
 C69 C67 C70 108.85(16) . . ?
 C70 C67 C66 109.40(16) . . ?
 C67 C68 H68A 109.5 . . ?
 C67 C68 H68B 109.5 . . ?
 C67 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C67 C69 H69A 109.5 . . ?
 C67 C69 H69B 109.5 . . ?
 C67 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C61 C70 C67 122.00(16) . . ?
 C72 C70 C61 119.15(17) . . ?
 C72 C70 C67 118.82(17) . . ?
 C59 C71 C40 110.66(15) . . ?
 C72 C71 C40 130.27(16) . . ?
 C72 C71 C59 119.08(17) . . ?
 C70 C72 H72 119.4 . . ?
 C71 C72 C70 121.27(17) . . ?
 C71 C72 H72 119.4 . . ?
 C12 C13 H13 119.3 . . ?
 C14 C13 C12 121.5(11) . . ?
 C14 C13 H13 119.3 . . ?
 C13 C14 C15 117.2(10) . . ?
 C23 C14 C13 120.9(9) . . ?
 C23 C14 C15 121.9(8) . . ?
 C16 C15 C14 114.2(7) . . ?
 C16 C15 C17 115.0(9) . . ?
 C16 C15 C18 100.4(8) . . ?
 C17 C15 C14 104.5(7) . . ?
 C18 C15 C14 108.3(7) . . ?
 C18 C15 C17 114.6(8) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C15 C18 H18A 109.2 . . ?
 C15 C18 H18B 109.2 . . ?
 H18A C18 H18B 107.9 . . ?
 C19 C18 C15 111.9(7) . . ?
 C19 C18 H18A 109.2 . . ?
 C19 C18 H18B 109.2 . . ?
 C18 C19 H19A 108.7 . . ?
 C18 C19 H19B 108.7 . . ?
 C18 C19 C20 114.1(7) . . ?
 H19A C19 H19B 107.6 . . ?
 C20 C19 H19A 108.7 . . ?
 C20 C19 H19B 108.7 . . ?
 C19 C20 C22 110.4(7) . . ?
 C19 C20 C23 111.7(8) . . ?
 C21 C20 C19 109.0(6) . . ?
 C21 C20 C22 107.1(9) . . ?
 C21 C20 C23 113.3(7) . . ?
 C23 C20 C22 105.1(6) . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C14 C23 C20 122.1(8) . . ?
 C14 C23 C24 119.3(10) . . ?
 C24 C23 C20 118.6(9) . . ?
 C25 C24 H24 121.0 . . ?
 C23 C24 C25 117.9(10) . . ?
 C23 C24 H24 121.0 . . ?
 C30 C29 C28 108.3(4) . . ?
 C31 C29 C28 107.7(4) . . ?
 C31 C29 C30 107.7(5) . . ?
 C31 C29 C32 108.7(5) . . ?
 C32 C29 C28 113.5(4) . . ?
 C32 C29 C30 110.8(5) . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C29 C31 H31A 109.5 . . ?
 C29 C31 H31B 109.5 . . ?
 C29 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C29 C32 H32A 109.0 . . ?
 C29 C32 H32B 109.0 . . ?
 H32A C32 H32B 107.8 . . ?
 C33 C32 C29 112.8(4) . . ?
 C33 C32 H32A 109.0 . . ?
 C33 C32 H32B 109.0 . . ?
 C32 C33 H33A 109.1 . . ?
 C32 C33 H33B 109.1 . . ?
 C32 C33 C34 112.4(4) . . ?
 H33A C33 H33B 107.9 . . ?
 C34 C33 H33A 109.1 . . ?
 C34 C33 H33B 109.1 . . ?
 C33 C34 C37 108.8(5) . . ?
 C35 C34 C37 106.7(5) . . ?
 C35 C34 C33 110.3(5) . . ?
 C35 C34 C36 109.6(5) . . ?
 C36 C34 C37 114.4(5) . . ?
 C36 C34 C33 107.0(5) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C47 C48 C49 116.9(11) . . ?
 C47 C48 C51 109.7(10) . . ?
 C49 C48 C51 108.5(11) . . ?
 C50 C48 C47 101.3(11) . . ?
 C50 C48 C49 110.8(12) . . ?
 C50 C48 C51 109.4(12) . . ?
 C48 C49 H49A 109.5 . . ?
 C48 C49 H49B 109.5 . . ?
 C48 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C48 C50 H50A 109.5 . . ?
 C48 C50 H50B 109.5 . . ?
 C48 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C48 C51 H51A 109.0 . . ?
 C48 C51 H51B 109.0 . . ?
 H51A C51 H51B 107.8 . . ?
 C52 C51 C48 113.1(11) . . ?
 C52 C51 H51A 109.0 . . ?
 C52 C51 H51B 109.0 . . ?
 C51 C52 H52A 108.9 . . ?
 C51 C52 H52B 108.9 . . ?
 C51 C52 C53 113.2(12) . . ?
 H52A C52 H52B 107.8 . . ?
 C53 C52 H52A 108.9 . . ?
 C53 C52 H52B 108.9 . . ?
 C56 C53 C52 112.0(14) . . ?
 C56 C53 C54 108.7(19) . . ?
 C56 C53 C55 109.0(19) . . ?
 C52 C53 C54 107.6(12) . . ?
 C52 C53 C55 111.1(13) . . ?
 C54 C53 C55 108.3(12) . . ?
 C53 C54 H54A 109.5 . . ?
 C53 C54 H54B 109.5 . . ?
 C53 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C53 C55 H55A 109.5 . . ?
 C53 C55 H55B 109.5 . . ?
 C53 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C12 C13A H13A 119.6 . . ?
 C12 C13A C14A 120.8(9) . . ?
 C14A C13A H13A 119.6 . . ?
 C13A C14A C15A 120.4(7) . . ?
 C13A C14A C23A 117.7(8) . . ?
 C23A C14A C15A 121.7(6) . . ?
 C14A C15A C16A 112.0(6) . . ?
 C17A C15A C14A 110.7(5) . . ?
 C17A C15A C16A 98.9(6) . . ?
 C18A C15A C14A 112.9(6) . . ?
 C18A C15A C16A 107.5(6) . . ?
 C18A C15A C17A 114.0(6) . . ?
 C15A C16A H16D 109.5 . . ?
 C15A C16A H16E 109.5 . . ?
 C15A C16A H16F 109.5 . . ?
 H16D C16A H16E 109.5 . . ?
 H16D C16A H16F 109.5 . . ?
 H16E C16A H16F 109.5 . . ?
 C15A C17A H17D 109.5 . . ?
 C15A C17A H17E 109.5 . . ?
 C15A C17A H17F 109.5 . . ?
 H17D C17A H17E 109.5 . . ?
 H17D C17A H17F 109.5 . . ?
 H17E C17A H17F 109.5 . . ?
 C15A C18A H18C 108.7 . . ?
 C15A C18A H18D 108.7 . . ?
 H18C C18A H18D 107.6 . . ?
 C19A C18A C15A 114.1(7) . . ?
 C19A C18A H18C 108.7 . . ?
 C19A C18A H18D 108.7 . . ?
 C18A C19A H19C 107.6 . . ?
 C18A C19A H19D 107.6 . . ?
 C18A C19A C20A 119.1(6) . . ?
 H19C C19A H19D 107.0 . . ?
 C20A C19A H19C 107.6 . . ?
 C20A C19A H19D 107.6 . . ?
 C21A C20A C19A 107.2(6) . . ?
 C21A C20A C22A 116.9(9) . . ?
 C21A C20A C23A 110.1(6) . . ?
 C22A C20A C19A 108.2(6) . . ?
 C22A C20A C23A 106.0(6) . . ?
 C23A C20A C19A 108.0(6) . . ?
 C20A C21A H21D 109.5 . . ?
 C20A C21A H21E 109.5 . . ?
 C20A C21A H21F 109.5 . . ?
 H21D C21A H21E 109.5 . . ?
 H21D C21A H21F 109.5 . . ?
 H21E C21A H21F 109.5 . . ?
 C20A C22A H22D 109.5 . . ?
 C20A C22A H22E 109.5 . . ?
 C20A C22A H22F 109.5 . . ?
 H22D C22A H22E 109.5 . . ?
 H22D C22A H22F 109.5 . . ?
 H22E C22A H22F 109.5 . . ?
 C14A C23A C20A 123.0(7) . . ?
 C24A C23A C14A 119.0(7) . . ?
 C24A C23A C20A 118.1(8) . . ?
 C25 C24A H24A 119.1 . . ?
 C23A C24A C25 121.9(8) . . ?
 C23A C24A H24A 119.1 . . ?
 C30A C29A C28 110.6(5) . . ?
 C31A C29A C28 114.8(5) . . ?
 C31A C29A C30A 108.5(6) . . ?
 C31A C29A C32A 109.5(5) . . ?
 C32A C29A C28 105.2(4) . . ?
 C32A C29A C30A 108.1(6) . . ?
 C29A C30A H30D 109.5 . . ?
 C29A C30A H30E 109.5 . . ?
 C29A C30A H30F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 C29A C31A H31D 109.5 . . ?
 C29A C31A H31E 109.5 . . ?
 C29A C31A H31F 109.5 . . ?
 H31D C31A H31E 109.5 . . ?
 H31D C31A H31F 109.5 . . ?
 H31E C31A H31F 109.5 . . ?
 C29A C32A H32C 109.0 . . ?
 C29A C32A H32D 109.0 . . ?
 H32C C32A H32D 107.8 . . ?
 C33A C32A C29A 112.7(5) . . ?
 C33A C32A H32C 109.0 . . ?
 C33A C32A H32D 109.0 . . ?
 C32A C33A H33C 109.2 . . ?
 C32A C33A H33D 109.2 . . ?
 C32A C33A C34A 112.2(5) . . ?
 H33C C33A H33D 107.9 . . ?
 C34A C33A H33C 109.2 . . ?
 C34A C33A H33D 109.2 . . ?
 C37 C34A C33A 113.4(5) . . ?
 C37 C34A C35A 109.4(5) . . ?
 C37 C34A C36A 107.7(5) . . ?
 C35A C34A C33A 106.5(6) . . ?
 C35A C34A C36A 109.6(6) . . ?
 C36A C34A C33A 110.2(5) . . ?
 C34A C35A H35D 109.5 . . ?
 C34A C35A H35E 109.5 . . ?
 C34A C35A H35F 109.5 . . ?
 H35D C35A H35E 109.5 . . ?
 H35D C35A H35F 109.5 . . ?
 H35E C35A H35F 109.5 . . ?
 C34A C36A H36D 109.5 . . ?
 C34A C36A H36E 109.5 . . ?
 C34A C36A H36F 109.5 . . ?
 H36D C36A H36E 109.5 . . ?
 H36D C36A H36F 109.5 . . ?
 H36E C36A H36F 109.5 . . ?
 C49A C48A C47 108.3(3) . . ?
 C49A C48A C51A 109.9(3) . . ?
 C50A C48A C47 111.7(3) . . ?
 C50A C48A C49A 109.2(3) . . ?
 C50A C48A C51A 107.2(3) . . ?
 C51A C48A C47 110.5(3) . . ?
 C48A C49A H49D 109.5 . . ?
 C48A C49A H49E 109.5 . . ?
 C48A C49A H49F 109.5 . . ?
 H49D C49A H49E 109.5 . . ?
 H49D C49A H49F 109.5 . . ?
 H49E C49A H49F 109.5 . . ?
 C48A C50A H50D 109.5 . . ?
 C48A C50A H50E 109.5 . . ?
 C48A C50A H50F 109.5 . . ?
 H50D C50A H50E 109.5 . . ?
 H50D C50A H50F 109.5 . . ?
 H50E C50A H50F 109.5 . . ?
 C48A C51A H51C 109.1 . . ?
 C48A C51A H51D 109.1 . . ?
 H51C C51A H51D 107.9 . . ?
 C52A C51A C48A 112.4(3) . . ?
 C52A C51A H51C 109.1 . . ?
 C52A C51A H51D 109.1 . . ?
 C51A C52A H52C 109.0 . . ?
 C51A C52A H52D 109.0 . . ?
 C51A C52A C53A 112.9(3) . . ?
 H52C C52A H52D 107.8 . . ?
 C53A C52A H52C 109.0 . . ?
 C53A C52A H52D 109.0 . . ?
 C52A C53A C56 110.2(3) . . ?
 C52A C53A C54A 107.9(3) . . ?
 C52A C53A C55A 110.6(3) . . ?
 C54A C53A C56 111.2(4) . . ?
 C54A C53A C55A 108.3(3) . . ?
 C55A C53A C56 108.6(4) . . ?
 C53A C54A H54D 109.5 . . ?
 C53A C54A H54E 109.5 . . ?
 C53A C54A H54F 109.5 . . ?
 H54D C54A H54E 109.5 . . ?
 H54D C54A H54F 109.5 . . ?
 H54E C54A H54F 109.5 . . ?
 C53A C55A H55D 109.5 . . ?
 C53A C55A H55E 109.5 . . ?
 C53A C55A H55F 109.5 . . ?
 H55D C55A H55E 109.5 . . ?
 H55D C55A H55F 109.5 . . ?
 H55E C55A H55F 109.5 . . ?
 H73A C73 H73B 109.5 . . ?
 H73A C73 H73C 109.5 . . ?
 H73B C73 H73C 109.5 . . ?
 C74 C73 H73A 109.5 . . ?
 C74 C73 H73B 109.5 . . ?
 C74 C73 H73C 109.5 . . ?
 C73 C74 H74A 108.6 . . ?
 C73 C74 H74B 108.6 . . ?
 H74A C74 H74B 107.6 . . ?
 C75 C74 C73 114.6(14) . . ?
 C75 C74 H74A 108.6 . . ?
 C75 C74 H74B 108.6 . . ?
 C74 C75 H75A 108.8 . . ?
 C74 C75 H75B 108.8 . . ?
 C74 C75 C76 113.9(12) . . ?
 H75A C75 H75B 107.7 . . ?
 C76 C75 H75A 108.8 . . ?
 C76 C75 H75B 108.8 . . ?
 C75 C76 H76A 109.8 . . ?
 C75 C76 H76B 109.8 . . ?
 H76A C76 H76B 108.3 . . ?
 C77 C76 C75 109.2(12) . . ?
 C77 C76 H76A 109.8 . . ?
 C77 C76 H76B 109.8 . . ?
 C76 C77 H77A 110.7 . . ?
 C76 C77 H77B 110.7 . . ?
 C76 C77 C78 105.4(12) . . ?
 H77A C77 H77B 108.8 . . ?
 C78 C77 H77A 110.7 . . ?
 C78 C77 H77B 110.7 . . ?
 C77 C78 H78A 109.5 . . ?
 C77 C78 H78B 109.5 . . ?
 C77 C78 H78C 109.5 . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 H73D C73A H73E 109.5 . . ?
 H73D C73A H73F 109.5 . . ?
 H73E C73A H73F 109.5 . . ?
 C74A C73A H73D 109.5 . . ?
 C74A C73A H73E 109.5 . . ?
 C74A C73A H73F 109.5 . . ?
 C73A C74A H74C 109.0 . . ?
 C73A C74A H74D 109.0 . . ?
 H74C C74A H74D 107.8 . . ?
 C75A C74A C73A 112.9(5) . . ?
 C75A C74A H74C 109.0 . . ?
 C75A C74A H74D 109.0 . . ?
 C74A C75A H75C 109.2 . . ?
 C74A C75A H75D 109.2 . . ?
 C74A C75A C76A 112.1(5) . . ?
 H75C C75A H75D 107.9 . . ?
 C76A C75A H75C 109.2 . . ?
 C76A C75A H75D 109.2 . . ?
 C75A C76A H76C 108.8 . . ?
 C75A C76A H76D 108.8 . . ?
 H76C C76A H76D 107.7 . . ?
 C77A C76A C75A 113.9(6) . . ?
 C77A C76A H76C 108.8 . . ?
 C77A C76A H76D 108.8 . . ?
 C76A C77A H77C 109.3 . . ?
 C76A C77A H77D 109.3 . . ?
 C76A C77A C78A 111.6(7) . . ?
 H77C C77A H77D 108.0 . . ?
 C78A C77A H77C 109.3 . . ?
 C78A C77A H77D 109.3 . . ?
 C77A C78A H78D 109.5 . . ?
 C77A C78A H78E 109.5 . . ?
 C77A C78A H78F 109.5 . . ?
 H78D C78A H78E 109.5 . . ?
 H78D C78A H78F 109.5 . . ?
 H78E C78A H78F 109.5 . . ?

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
 N1 C1 C2 C3 -179.63(18) . . . . ?
 N1 C1 C2 C40 0.1(3) . . . . ?
 N1 C1 C6 C5 179.73(19) . . . . ?
 N1 C1 C6 C7 1.2(3) . . . . ?
 C1 C2 C3 C4 0.0(3) . . . . ?
 C1 C2 C3 C42 -179.32(16) . . . . ?
 C1 C2 C40 C41 -173.13(17) . . . . ?
 C1 C2 C40 C45 -52.5(2) . . . . ?
 C1 C2 C40 C71 63.2(2) . . . . ?
 C1 C6 C7 C8 -175.70(19) . . . . ?
 C1 C6 C7 C12 59.9(2) . . . . ?
 C1 C6 C7 C39 -52.6(3) . . . . ?
 C2 C1 C6 C5 0.1(3) . . . . ?
 C2 C1 C6 C7 -178.43(17) . . . . ?
 C2 C3 C4 C5 -0.1(3) . . . . ?
 C2 C3 C42 C41 -8.07(19) . . . . ?
 C2 C3 C42 C43 111.31(18) . . . . ?
 C2 C3 C42 C44 -126.86(17) . . . . ?
 C2 C40 C41 C42 -11.54(18) . . . . ?
 C2 C40 C45 C46 -52.5(3) . . . . ?
 C2 C40 C45 C58 126.23(17) . . . . ?
 C2 C40 C71 C59 -126.75(17) . . . . ?
 C2 C40 C71 C72 53.3(3) . . . . ?
 C3 C2 C40 C41 6.64(18) . . . . ?
 C3 C2 C40 C45 127.23(17) . . . . ?
 C3 C2 C40 C71 -117.06(17) . . . . ?
 C3 C4 C5 C6 0.2(3) . . . . ?
 C3 C4 C5 C9 -179.32(18) . . . . ?
 C4 C3 C42 C41 172.66(17) . . . . ?
 C4 C3 C42 C43 -68.0(2) . . . . ?
 C4 C3 C42 C44 53.9(2) . . . . ?
 C4 C5 C6 C1 -0.2(3) . . . . ?
 C4 C5 C6 C7 178.52(17) . . . . ?
 C4 C5 C9 C8 176.7(2) . . . . ?
 C4 C5 C9 C10 -63.1(3) . . . . ?
 C4 C5 C9 C11 57.7(3) . . . . ?
 C5 C6 C7 C8 5.6(2) . . . . ?
 C5 C6 C7 C12 -118.71(19) . . . . ?
 C5 C6 C7 C39 128.78(18) . . . . ?
 C6 C1 C2 C3 0.0(3) . . . . ?
 C6 C1 C2 C40 179.75(16) . . . . ?
 C6 C5 C9 C8 -2.9(2) . . . . ?
 C6 C5 C9 C10 117.3(2) . . . . ?
 C6 C5 C9 C11 -121.9(2) . . . . ?
 C6 C7 C8 C9 -7.3(2) . . . . ?
 C6 C7 C12 C25 -115.41(19) . . . . ?
 C6 C7 C12 C13 62.1(13) . . . . ?
 C6 C7 C12 C13A 65.1(9) . . . . ?
 C6 C7 C39 C26 114.40(19) . . . . ?
 C6 C7 C39 C38 -63.6(3) . . . . ?
 C7 C8 C9 C5 6.4(2) . . . . ?
 C7 C8 C9 C10 -113.0(2) . . . . ?
 C7 C8 C9 C11 124.95(19) . . . . ?
 C7 C12 C25 C26 -2.3(2) . . . . ?
 C7 C12 C25 C24 168.9(7) . . . . ?
 C7 C12 C25 C24A -176.8(5) . . . . ?
 C7 C12 C13 C14 -177.0(8) . . . . ?
 C7 C12 C13A C14A 178.9(7) . . . . ?
 C8 C7 C12 C25 127.8(2) . . . . ?
 C8 C7 C12 C13 -54.7(13) . . . . ?
 C8 C7 C12 C13A -51.7(9) . . . . ?
 C8 C7 C39 C26 -129.32(19) . . . . ?
 C8 C7 C39 C38 52.6(3) . . . . ?
 C9 C5 C6 C1 179.36(17) . . . . ?
 C9 C5 C6 C7 -1.9(2) . . . . ?
 C12 C7 C8 C9 114.9(2) . . . . ?
 C12 C7 C39 C26 -5.1(2) . . . . ?
 C12 C7 C39 C38 176.83(19) . . . . ?
 C12 C25 C26 C27 175.4(2) . . . . ?
 C12 C25 C26 C39 -1.1(2) . . . . ?
 C12 C25 C24 C23 9.7(14) . . . . ?
 C12 C25 C24A C23A -3.9(10) . . . . ?
 C12 C13 C14 C15 -172.6(13) . . . . ?
 C12 C13 C14 C23 7(2) . . . . ?
 C12 C13A C14A C15A -175.8(10) . . . . ?
 C12 C13A C14A C23A -0.5(16) . . . . ?
 C25 C12 C13 C14 0.5(19) . . . . ?
 C25 C12 C13A C14A -0.6(16) . . . . ?
 C25 C26 C27 C28 -178.7(2) . . . . ?
 C25 C26 C39 C7 4.1(2) . . . . ?
 C25 C26 C39 C38 -177.63(17) . . . . ?
 C26 C25 C24 C23 179.5(7) . . . . ?
 C26 C25 C24A C23A -176.5(5) . . . . ?
 C26 C27 C28 C37 -3.0(3) . . . . ?
 C26 C27 C28 C29 167.1(3) . . . . ?
 C26 C27 C28 C29A -178.8(3) . . . . ?
 C27 C26 C39 C7 -172.88(18) . . . . ?
 C27 C26 C39 C38 5.4(3) . . . . ?
 C27 C28 C37 C38 5.8(3) . . . . ?
 C27 C28 C37 C34 -172.3(3) . . . . ?
 C27 C28 C37 C34A -172.1(3) . . . . ?
 C27 C28 C29 C30 -75.7(5) . . . . ?
 C27 C28 C29 C31 40.5(5) . . . . ?
 C27 C28 C29 C32 160.8(4) . . . . ?
 C27 C28 C29A C30A -55.0(6) . . . . ?
 C27 C28 C29A C31A 68.1(5) . . . . ?
 C27 C28 C29A C32A -171.5(4) . . . . ?
 C28 C37 C38 C39 -3.1(3) . . . . ?
 C28 C37 C34 C33 -24.6(5) . . . . ?
 C28 C37 C34 C35 94.5(5) . . . . ?
 C28 C37 C34 C36 -144.1(4) . . . . ?
 C28 C37 C34A C33A 12.6(5) . . . . ?
 C28 C37 C34A C35A 131.3(5) . . . . ?
 C28 C37 C34A C36A -109.7(4) . . . . ?
 C28 C29 C32 C33 52.1(7) . . . . ?
 C28 C29A C32A C33A -45.0(7) . . . . ?
 C37 C28 C29 C30 94.8(4) . . . . ?
 C37 C28 C29 C31 -149.1(4) . . . . ?
 C37 C28 C29 C32 -28.7(5) . . . . ?
 C37 C28 C29A C30A 129.8(4) . . . . ?
 C37 C28 C29A C31A -107.1(5) . . . . ?
 C37 C28 C29A C32A 13.3(7) . . . . ?
 C37 C38 C39 C7 175.38(18) . . . . ?
 C37 C38 C39 C26 -2.5(3) . . . . ?
 C38 C37 C34 C33 157.3(3) . . . . ?
 C38 C37 C34 C35 -83.7(4) . . . . ?
 C38 C37 C34 C36 37.8(5) . . . . ?
 C38 C37 C34A C33A -165.2(3) . . . . ?
 C38 C37 C34A C35A -46.4(6) . . . . ?
 C38 C37 C34A C36A 72.6(5) . . . . ?
 C39 C7 C8 C9 -129.32(19) . . . . ?
 C39 C7 C12 C25 4.4(2) . . . . ?
 C39 C7 C12 C13 -178.1(13) . . . . ?
 C39 C7 C12 C13A -175.1(9) . . . . ?
 C39 C26 C27 C28 -2.6(3) . . . . ?
 C40 C2 C3 C4 -179.79(16) . . . . ?
 C40 C2 C3 C42 0.9(2) . . . . ?
 C40 C41 C42 C3 12.04(18) . . . . ?
 C40 C41 C42 C43 -107.06(18) . . . . ?
 C40 C41 C42 C44 131.56(16) . . . . ?
 C40 C45 C46 C47 178.19(18) . . . . ?
 C40 C45 C58 C57 -178.94(17) . . . . ?
 C40 C45 C58 C59 -1.7(2) . . . . ?
 C40 C71 C72 C70 179.07(18) . . . . ?
 C41 C40 C45 C46 62.9(2) . . . . ?
 C41 C40 C45 C58 -118.30(17) . . . . ?
 C41 C40 C71 C59 116.11(17) . . . . ?
 C41 C40 C71 C72 -63.9(2) . . . . ?
 C42 C3 C4 C5 179.11(17) . . . . ?
 C45 C40 C41 C42 -134.44(15) . . . . ?
 C45 C40 C71 C59 -3.21(19) . . . . ?
 C45 C40 C71 C72 176.81(19) . . . . ?
 C45 C46 C47 C56 0.9(3) . . . . ?
 C45 C46 C47 C48 168.6(7) . . . . ?
 C45 C46 C47 C48A -176.1(2) . . . . ?
 C45 C58 C59 C60 -177.3(2) . . . . ?
 C45 C58 C59 C71 -0.5(2) . . . . ?
 C46 C45 C58 C57 -0.1(3) . . . . ?
 C46 C45 C58 C59 177.18(17) . . . . ?
 C46 C47 C56 C57 -0.9(3) . . . . ?
 C46 C47 C56 C53 179.7(12) . . . . ?
 C46 C47 C56 C53A -178.9(3) . . . . ?
 C46 C47 C48 C49 -33.5(13) . . . . ?
 C46 C47 C48 C50 86.9(10) . . . . ?
 C46 C47 C48 C51 -157.5(7) . . . . ?
 C46 C47 C48A C49A -76.4(4) . . . . ?
 C46 C47 C48A C50A 44.0(4) . . . . ?
 C46 C47 C48A C51A 163.2(2) . . . . ?
 C47 C56 C57 C58 0.4(3) . . . . ?
 C47 C56 C53 C52 0.8(18) . . . . ?
 C47 C56 C53 C54 -118.0(11) . . . . ?
 C47 C56 C53 C55 124.1(11) . . . . ?
 C47 C56 C53A C52A -13.1(4) . . . . ?
 C47 C56 C53A C54A -132.6(4) . . . . ?
 C47 C56 C53A C55A 108.2(3) . . . . ?
 C47 C48 C51 C52 -45.0(16) . . . . ?
 C47 C48A C51A C52A 45.5(4) . . . . ?
 C56 C47 C48 C49 133.8(10) . . . . ?
 C56 C47 C48 C50 -105.7(9) . . . . ?
 C56 C47 C48 C51 9.8(12) . . . . ?
 C56 C47 C48A C49A 106.7(3) . . . . ?
 C56 C47 C48A C50A -132.9(3) . . . . ?
 C56 C47 C48A C51A -13.7(4) . . . . ?
 C56 C57 C58 C45 0.1(3) . . . . ?
 C56 C57 C58 C59 -176.42(19) . . . . ?
 C57 C56 C53 C52 -178.6(11) . . . . ?
 C57 C56 C53 C54 62.6(14) . . . . ?
 C57 C56 C53 C55 -55.3(15) . . . . ?
 C57 C56 C53A C52A 168.9(3) . . . . ?
 C57 C56 C53A C54A 49.3(4) . . . . ?
 C57 C56 C53A C55A -69.8(4) . . . . ?
 C57 C58 C59 C60 -0.4(4) . . . . ?
 C57 C58 C59 C71 176.4(2) . . . . ?
 C58 C45 C46 C47 -0.5(3) . . . . ?
 C58 C59 C60 C61 176.54(19) . . . . ?
 C58 C59 C71 C40 2.4(2) . . . . ?
 C58 C59 C71 C72 -177.59(16) . . . . ?
 C59 C60 C61 C62 -179.04(18) . . . . ?
 C59 C60 C61 C70 1.6(3) . . . . ?
 C59 C71 C72 C70 -0.9(3) . . . . ?
 C60 C59 C71 C40 179.63(17) . . . . ?
 C60 C59 C71 C72 -0.4(3) . . . . ?
 C60 C61 C62 C63 -67.7(2) . . . . ?
 C60 C61 C62 C64 51.7(3) . . . . ?
 C60 C61 C62 C65 170.87(19) . . . . ?
 C60 C61 C70 C67 179.16(17) . . . . ?
 C60 C61 C70 C72 -2.8(3) . . . . ?
 C61 C62 C65 C66 40.5(3) . . . . ?
 C61 C70 C72 C71 2.5(3) . . . . ?
 C62 C61 C70 C67 -0.2(3) . . . . ?
 C62 C61 C70 C72 177.85(18) . . . . ?
 C62 C65 C66 C67 -63.6(2) . . . . ?
 C63 C62 C65 C66 -80.0(2) . . . . ?
 C64 C62 C65 C66 161.17(19) . . . . ?
 C65 C66 C67 C68 172.16(17) . . . . ?
 C65 C66 C67 C69 -70.0(2) . . . . ?
 C65 C66 C67 C70 50.1(2) . . . . ?
 C66 C67 C70 C61 -19.4(3) . . . . ?
 C66 C67 C70 C72 162.55(18) . . . . ?
 C67 C70 C72 C71 -179.39(17) . . . . ?
 C68 C67 C70 C61 -138.54(19) . . . . ?
 C68 C67 C70 C72 43.4(2) . . . . ?
 C69 C67 C70 C61 101.9(2) . . . . ?
 C69 C67 C70 C72 -76.1(2) . . . . ?
 C70 C61 C62 C63 111.6(2) . . . . ?
 C70 C61 C62 C64 -129.0(2) . . . . ?
 C70 C61 C62 C65 -9.8(3) . . . . ?
 C71 C40 C41 C42 112.37(16) . . . . ?
 C71 C40 C45 C46 -175.81(19) . . . . ?
 C71 C40 C45 C58 2.94(19) . . . . ?
 C71 C59 C60 C61 0.0(3) . . . . ?
 C13 C12 C25 C26 179.6(10) . . . . ?
 C13 C12 C25 C24 -9.2(12) . . . . ?
 C13 C14 C15 C16 -41.0(15) . . . . ?
 C13 C14 C15 C17 85.5(13) . . . . ?
 C13 C14 C15 C18 -151.9(11) . . . . ?
 C13 C14 C23 C20 171.6(12) . . . . ?
 C13 C14 C23 C24 -7.2(16) . . . . ?
 C14 C15 C18 C19 -54.3(10) . . . . ?
 C14 C23 C24 C25 -0.8(15) . . . . ?
 C15 C14 C23 C20 -8.4(14) . . . . ?
 C15 C14 C23 C24 172.8(10) . . . . ?
 C15 C18 C19 C20 63.0(12) . . . . ?
 C16 C15 C18 C19 -174.3(8) . . . . ?
 C17 C15 C18 C19 61.9(10) . . . . ?
 C18 C19 C20 C21 -165.0(9) . . . . ?
 C18 C19 C20 C22 77.6(11) . . . . ?
 C18 C19 C20 C23 -39.0(12) . . . . ?
 C19 C20 C23 C14 12.2(12) . . . . ?
 C19 C20 C23 C24 -169.0(9) . . . . ?
 C20 C23 C24 C25 -179.6(9) . . . . ?
 C21 C20 C23 C14 135.7(10) . . . . ?
 C21 C20 C23 C24 -45.5(12) . . . . ?
 C22 C20 C23 C14 -107.6(10) . . . . ?
 C22 C20 C23 C24 71.2(11) . . . . ?
 C23 C14 C15 C16 139.0(11) . . . . ?
 C23 C14 C15 C17 -94.5(11) . . . . ?
 C23 C14 C15 C18 28.1(12) . . . . ?
 C24 C25 C26 C27 4.0(8) . . . . ?
 C24 C25 C26 C39 -172.5(7) . . . . ?
 C29 C28 C37 C38 -165.3(3) . . . . ?
 C29 C28 C37 C34 16.7(4) . . . . ?
 C29 C32 C33 C34 -62.2(7) . . . . ?
 C30 C29 C32 C33 -70.0(6) . . . . ?
 C31 C29 C32 C33 171.8(5) . . . . ?
 C32 C33 C34 C37 44.9(5) . . . . ?
 C32 C33 C34 C35 -71.9(7) . . . . ?
 C32 C33 C34 C36 169.0(5) . . . . ?
 C34 C37 C38 C39 175.2(3) . . . . ?
 C48 C47 C56 C57 -168.0(7) . . . . ?
 C48 C47 C56 C53 12.6(14) . . . . ?
 C48 C51 C52 C53 61(2) . . . . ?
 C49 C48 C51 C52 -173.8(14) . . . . ?
 C50 C48 C51 C52 65.2(18) . . . . ?
 C51 C52 C53 C56 -36(2) . . . . ?
 C51 C52 C53 C54 83(2) . . . . ?
 C51 C52 C53 C55 -159(2) . . . . ?
 C53 C56 C57 C58 179.8(11) . . . . ?
 C13A C12 C25 C26 177.2(9) . . . . ?
 C13A C12 C25 C24A 2.7(10) . . . . ?
 C13A C14A C15A C16A -43.8(10) . . . . ?
 C13A C14A C15A C17A 65.6(11) . . . . ?
 C13A C14A C15A C18A -165.3(9) . . . . ?
 C13A C14A C23A C20A 178.3(9) . . . . ?
 C13A C14A C23A C24A -0.7(11) . . . . ?
 C14A C15A C18A C19A -43.1(10) . . . . ?
 C14A C23A C24A C25 3.0(11) . . . . ?
 C15A C14A C23A C20A -6.4(10) . . . . ?
 C15A C14A C23A C24A 174.6(7) . . . . ?
 C15A C18A C19A C20A 55.7(10) . . . . ?
 C16A C15A C18A C19A -167.1(7) . . . . ?
 C17A C15A C18A C19A 84.4(9) . . . . ?
 C18A C19A C20A C21A -157.2(7) . . . . ?
 C18A C19A C20A C22A 75.8(9) . . . . ?
 C18A C19A C20A C23A -38.5(9) . . . . ?
 C19A C20A C23A C14A 13.2(9) . . . . ?
 C19A C20A C23A C24A -167.8(7) . . . . ?
 C20A C23A C24A C25 -176.1(7) . . . . ?
 C21A C20A C23A C14A 130.1(8) . . . . ?
 C21A C20A C23A C24A -50.9(9) . . . . ?
 C22A C20A C23A C14A -102.6(9) . . . . ?
 C22A C20A C23A C24A 76.4(9) . . . . ?
 C23A C14A C15A C16A 141.1(7) . . . . ?
 C23A C14A C15A C17A -109.5(8) . . . . ?
 C23A C14A C15A C18A 19.6(10) . . . . ?
 C24A C25 C26 C27 -11.7(7) . . . . ?
 C24A C25 C26 C39 171.8(6) . . . . ?
 C29A C28 C37 C38 -179.4(4) . . . . ?
 C29A C28 C37 C34A 2.8(5) . . . . ?
 C29A C32A C33A C34A 64.6(7) . . . . ?
 C30A C29A C32A C33A -163.2(5) . . . . ?
 C31A C29A C32A C33A 78.8(7) . . . . ?
 C32A C33A C34A C37 -45.1(6) . . . . ?
 C32A C33A C34A C35A -165.4(6) . . . . ?
 C32A C33A C34A C36A 75.7(7) . . . . ?
 C34A C37 C38 C39 174.6(3) . . . . ?
 C48A C47 C56 C57 176.0(2) . . . . ?
 C48A C47 C56 C53A -2.0(4) . . . . ?
 C48A C51A C52A C53A -64.2(4) . . . . ?
 C49A C48A C51A C52A -74.0(4) . . . . ?
 C50A C48A C51A C52A 167.4(3) . . . . ?
 C51A C52A C53A C56 45.1(4) . . . . ?
 C51A C52A C53A C54A 166.7(4) . . . . ?
 C51A C52A C53A C55A -75.0(5) . . . . ?
 C53A C56 C57 C58 178.5(3) . . . . ?
 C73 C74 C75 C76 -72(2) . . . . ?
 C74 C75 C76 C77 -168(2) . . . . ?
 C75 C76 C77 C78 -168(2) . . . . ?
 C73A C74A C75A C76A -178.8(6) . . . . ?
 C74A C75A C76A C77A -178.3(6) . . . . ?
 C75A C76A C77A C78A -172.1(7) . . . . ?

_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
;
