data_9
_audit_creation_date               2025-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_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           'C84 H124 Fe Ge N P4'
_chemical_formula_sum              'C84 H124 Fe Ge N P4'
_chemical_formula_weight           1400.15
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C84 H125FeGeNP4'
_chemical_oxdiff_usercomment       CHGePFe
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'
 'Fe' 'Fe' -1.1336 3.1974
 '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'
 'P' 'P' 0.2955 0.4335 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     25.4240(10)
_cell_length_b                     12.8816(2)
_cell_length_c                     27.2623(10)
_cell_angle_alpha                  90
_cell_angle_beta                   114.412(4)
_cell_angle_gamma                  90
_cell_volume                       8130.2(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      15132
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        68.3060
_cell_measurement_theta_min        1.9370
_cell_oxdiff_angle_alpha           89.9632(13)
_cell_oxdiff_angle_beta            114.392(3)
_cell_oxdiff_angle_gamma           89.9844(17)
_cell_oxdiff_length_a              25.4145(10)
_cell_oxdiff_length_b              12.88775(13)
_cell_oxdiff_length_c              27.2551(6)
_cell_oxdiff_measurement_reflns_used  19324
_cell_oxdiff_volume                8130.2(4)
_shelx_estimated_absorpt_T_max     0.779
_shelx_estimated_absorpt_T_min     0.702
_exptl_absorpt_coefficient_mu      2.928
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.92775
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'light brown'
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.144
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3012
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0280
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -30
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              24547
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           68.457
_diffrn_reflns_theta_min           3.272
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -52.00 -24.00   0.50    0.50    --  -97.00  45.00 120.00   56
  2  ω    -54.00 -25.00   0.50    0.50    --  -97.00  45.00  90.00   58
  3  ω    -54.00 -29.00   0.50    0.50    --  -97.00  45.00  60.00   50
  4  ω   -154.00-128.00   0.50    0.50    --  -97.00   3.00-119.00   52
  5  ω    -43.00 -18.00   0.50    0.15    --  -47.58   3.00-119.00   50
  6  ω    -86.00 -60.00   0.50    0.50    --  -97.00 101.00 -48.57   52
  7  ω    -51.00 -26.00   0.50    0.50    --  -97.00 101.00 -48.57   50
  8  ω    -51.00 -26.00   0.50    0.50    --  -97.00 102.00 -83.24   50
  9  ω   -106.00 -71.00   0.50    0.50    --  -97.00 102.00 -83.24   70
 10  ω    -74.00 -45.00   0.50    0.15    --  -47.58 125.00   0.00   58
 11  ω    -84.00 -33.00   0.50    0.15    --  -47.58 125.00 -30.00  102
 12  ω   -105.00 -46.00   0.50    0.50    --  -97.00 101.00 -18.25  118
 13  ω   -121.00 -20.00   0.50    0.15    --  -47.58  -3.00  64.00  202
 14  ω   -102.00 -60.00   0.50    0.50    --  -97.00  -3.00  64.00   84
 15  ω     92.00 117.00   0.50    0.50    --  115.25  77.00-180.00   50
 16  ω    148.00 175.00   0.50    0.50    --  115.25  77.00-180.00   54
 17  ω     98.00 171.00   0.50    0.50    --  115.25  77.00-120.00  146
 18  ω    103.00 137.00   0.50    0.50    --  115.25  45.00 -60.00   68
 19  ω     43.00 172.00   0.50    0.50    --  115.25   3.00-119.00  258
 20  ω     13.00 119.00   0.50    0.15    --   47.58   3.00-119.00  212
 21  ω     43.00  80.00   0.50    0.50    --  115.25 -77.00   0.00   74
 22  ω     -8.00  17.00   0.50    0.15    --   47.58  -3.00  64.00   50
 23  ω     46.00  87.00   0.50    0.50    --  115.25 -77.00 120.00   82
 24  ω     43.00 100.00   0.50    0.50    --  115.25 -77.00  60.00  114
 25  ω     52.00  78.00   0.50    0.50    --  115.25-125.00   0.00   52
 26  ω     46.00  78.00   0.50    0.50    --  115.25-125.00  60.00   64
 27  ω     82.00 108.00   0.50    0.50    --  115.25-125.00  60.00   52
 28  ω     45.00 111.00   0.50    0.50    --  115.25-125.00  30.00  132
 29  ω     85.00 110.00   0.50    0.50    --  115.25-125.00   0.00   50
 30  ω     74.00 110.00   0.50    0.50    --  115.25-125.00 -60.00   72
 31  ω     76.00 111.00   0.50    0.50    --  115.25-125.00 -90.00   70
 32  ω     48.00  74.00   0.50    0.50    --  115.25-125.00 -90.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom 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                  20634
_reflns_number_total               24547
_reflns_special_details
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction          'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max           0.826
_refine_diff_density_min           -0.607
_refine_diff_density_rms           0.071
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       949
_refine_ls_number_reflns           24547
_refine_ls_number_restraints       144
_refine_ls_R_factor_all            0.0658
_refine_ls_R_factor_gt             0.0540
_refine_ls_restrained_S_all        1.030
_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)+(0.0771P)²+6.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1347
_refine_ls_wR_factor_ref           0.1423
_refine_special_details
;
Refined as a 2-component twin.
In the structure, C65 to C72, C36 and C43 groups exhibit a positional disorder, they were separated using PART 1 and PART 2 instructions and refined using free variables (FVAR). SAME and SADI instructions have 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 0.420(9):0.580(9) for C65 to C72, 0.740(12):0.260(12) for C36 and C43 have been determined for PART 1 and PART 2.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.75591
 0.24409
2. Restrained distances
 C40-C36A \\sim C40-C36 \\sim C43-C37 \\sim C43A-C37 \\sim C43A-C36A \\sim
C43-C36
 with sigma of 0.02
 C66A-C53 \\sim C66-C53 \\sim C69A-C54 \\sim C69-C54
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C36A \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C70A \\sim C70: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C36, C43, C36A, C43A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C66, C67, C68, C69, C70, C71, C72, C65A, C66A, C67A, C68A, C69A, C70A,
 C71A, C72A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C65, C66, C67, C68, C69, C70, C71, C72}
6. Others
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(C70A)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 FVAR(1)
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C28(H28A,H28B), C35(H35A,H35B), C36(H36A,H36B), C43(H43A,H43B),
 C57(H57A,H57B), C64(H64A,H64B), C65(H65A,H65B), C72(H72A,H72B), C65A(H65C,
 H65D), C72A(H72C,H72D), C36A(H36C,H36D), C43A(H43C,H43D)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C17(H17), C20(H20), C23(H23), C26(H26), C46(H46), C49(H49),
 C52(H52), C55(H55)
7.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C67A(H67D,H67E,H67F),
 C68A(H68D,H68E,H68F), C70A(H70D,H70E,H70F), C71A(H71D,H71E,H71F)
;
_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 0.77829(2) 0.70329(3) 0.67026(2) 0.03404(12) Uani 1 1 d . . . . .
 Fe1 Fe 0.84764(2) 0.81432(4) 0.70027(2) 0.02269(12) Uani 1 1 d . . . . .
 P1 P 0.77728(4) 0.93240(7) 0.67072(4) 0.02983(19) Uani 1 1 d . . . . .
 P2 P 0.88906(4) 0.87674(7) 0.65063(4) 0.02945(19) Uani 1 1 d . . . . .
 P3 P 0.90516(4) 0.67717(6) 0.72218(4) 0.02922(19) Uani 1 1 d . . . . .
 P4 P 0.88047(4) 0.87300(7) 0.78246(4) 0.02800(19) Uani 1 1 d . . . . .
 N1 N 0.72595(14) 0.6204(2) 0.64551(15) 0.0413(8) Uani 1 1 d . . . . .
 C1 C 0.68560(13) 0.5440(2) 0.62945(13) 0.0210(6) Uani 1 1 d . . . . .
 C2 C 0.66309(13) 0.5058(2) 0.57553(13) 0.0200(6) Uani 1 1 d . . . . .
 C3 C 0.62274(14) 0.4251(2) 0.55914(13) 0.0246(7) Uani 1 1 d . . . . .
 C4 C 0.60296(15) 0.3793(3) 0.59420(14) 0.0320(8) Uani 1 1 d . . . . .
 H4 H 0.576570 0.322867 0.582972 0.038 Uiso 1 1 calc R U . . .
 C5 C 0.62276(15) 0.4181(3) 0.64636(13) 0.0274(7) Uani 1 1 d . . . . .
 C6 C 0.66327(13) 0.4983(2) 0.66416(12) 0.0224(6) Uani 1 1 d . . . . .
 C7 C 0.63426(15) 0.4785(2) 0.48062(13) 0.0268(7) Uani 1 1 d . . . . .
 H7A H 0.604095 0.526077 0.456416 0.032 Uiso 1 1 calc R U . . .
 H7B H 0.654449 0.447295 0.459998 0.032 Uiso 1 1 calc R U . . .
 C8 C 0.60637(16) 0.3929(3) 0.50106(14) 0.0300(7) Uani 1 1 d . . . . .
 C9 C 0.54156(19) 0.3872(4) 0.46884(16) 0.0477(11) Uani 1 1 d . . . . .
 H9A H 0.525154 0.336390 0.485344 0.072 Uiso 1 1 calc R U . . .
 H9B H 0.533121 0.366043 0.431813 0.072 Uiso 1 1 calc R U . . .
 H9C H 0.524488 0.455567 0.468520 0.072 Uiso 1 1 calc R U . . .
 C10 C 0.6329(2) 0.2856(3) 0.49899(17) 0.0483(11) Uani 1 1 d . . . . .
 H10A H 0.617928 0.233470 0.516110 0.072 Uiso 1 1 calc R U . . .
 H10B H 0.675040 0.289315 0.518188 0.072 Uiso 1 1 calc R U . . .
 H10C H 0.622526 0.266133 0.461380 0.072 Uiso 1 1 calc R U . . .
 C11 C 0.63568(16) 0.4549(3) 0.73676(14) 0.0359(8) Uani 1 1 d . . . . .
 H11 H 0.630838 0.457000 0.769480 0.043 Uiso 1 1 calc R U . . .
 C12 C 0.60369(18) 0.3800(3) 0.68907(15) 0.0388(9) Uani 1 1 d . . . . .
 C13 C 0.5387(2) 0.3895(5) 0.67000(19) 0.0694(17) Uani 1 1 d . . . . .
 H13A H 0.527542 0.462736 0.663595 0.104 Uiso 1 1 calc R U . . .
 H13B H 0.527309 0.361607 0.697601 0.104 Uiso 1 1 calc R U . . .
 H13C H 0.519401 0.350283 0.636483 0.104 Uiso 1 1 calc R U . . .
 C14 C 0.6219(3) 0.2672(4) 0.7043(2) 0.0691(16) Uani 1 1 d . . . . .
 H14A H 0.601861 0.222357 0.673087 0.104 Uiso 1 1 calc R U . . .
 H14B H 0.611912 0.246203 0.733935 0.104 Uiso 1 1 calc R U . . .
 H14C H 0.663759 0.260841 0.715714 0.104 Uiso 1 1 calc R U . . .
 C15 C 0.67868(14) 0.5409(2) 0.53032(13) 0.0214(6) Uani 1 1 d . . . . .
 C16 C 0.67268(13) 0.6552(2) 0.51439(12) 0.0192(6) Uani 1 1 d . . . . .
 C17 C 0.62763(13) 0.7223(2) 0.50621(13) 0.0217(6) Uani 1 1 d . . . . .
 H17 H 0.597670 0.701942 0.516456 0.026 Uiso 1 1 calc R U . . .
 C18 C 0.62539(12) 0.8204(2) 0.48290(12) 0.0186(6) Uani 1 1 d . . . . .
 C19 C 0.66804(13) 0.8491(2) 0.46516(12) 0.0193(6) Uani 1 1 d . . . . .
 C20 C 0.71487(13) 0.7815(2) 0.47584(12) 0.0193(6) Uani 1 1 d . . . . .
 H20 H 0.745245 0.801328 0.466060 0.023 Uiso 1 1 calc R U . . .
 C21 C 0.71737(13) 0.6867(2) 0.50038(12) 0.0187(6) Uani 1 1 d . . . . .
 C22 C 0.76024(13) 0.6019(2) 0.51458(12) 0.0208(6) Uani 1 1 d . . . . .
 C23 C 0.81140(14) 0.5926(2) 0.50861(13) 0.0222(6) Uani 1 1 d . . . . .
 H23 H 0.824075 0.648115 0.493225 0.027 Uiso 1 1 calc R U . . .
 C24 C 0.84496(14) 0.5018(2) 0.52508(13) 0.0234(6) Uani 1 1 d . . . . .
 C25 C 0.82661(15) 0.4224(2) 0.54936(14) 0.0264(7) Uani 1 1 d . . . . .
 C26 C 0.77401(15) 0.4329(2) 0.55473(13) 0.0245(7) Uani 1 1 d . . . . .
 H26 H 0.761619 0.379103 0.571324 0.029 Uiso 1 1 calc R U . . .
 C27 C 0.74054(14) 0.5200(2) 0.53628(13) 0.0212(6) Uani 1 1 d . . . . .
 C28 C 0.58844(13) 1.0030(2) 0.46496(13) 0.0246(7) Uani 1 1 d . . . . .
 H28A H 0.553371 1.046219 0.455190 0.029 Uiso 1 1 calc R U . . .
 H28B H 0.619179 1.033563 0.497503 0.029 Uiso 1 1 calc R U . . .
 C29 C 0.66531(14) 0.9492(2) 0.43357(13) 0.0229(7) Uani 1 1 d . . . . .
 C30 C 0.67082(17) 0.9227(3) 0.38105(15) 0.0340(8) Uani 1 1 d . . . . .
 H30A H 0.642391 0.869377 0.361455 0.051 Uiso 1 1 calc R U . . .
 H30B H 0.709800 0.896581 0.389400 0.051 Uiso 1 1 calc R U . . .
 H30C H 0.663808 0.985192 0.358734 0.051 Uiso 1 1 calc R U . . .
 C31 C 0.71449(15) 1.0232(3) 0.46620(15) 0.0305(8) Uani 1 1 d . . . . .
 H31A H 0.714922 1.081914 0.443520 0.046 Uiso 1 1 calc R U . . .
 H31B H 0.751420 0.986194 0.478556 0.046 Uiso 1 1 calc R U . . .
 H31C H 0.708624 1.048801 0.497418 0.046 Uiso 1 1 calc R U . . .
 C32 C 0.57548(13) 0.8930(2) 0.47793(13) 0.0214(6) Uani 1 1 d . . . . .
 C33 C 0.51890(14) 0.8520(3) 0.43355(15) 0.0302(7) Uani 1 1 d . . . . .
 H33A H 0.511383 0.781642 0.442791 0.045 Uiso 1 1 calc R U . . .
 H33B H 0.522442 0.850499 0.399104 0.045 Uiso 1 1 calc R U . . .
 H33C H 0.486878 0.897655 0.430533 0.045 Uiso 1 1 calc R U . . .
 C34 C 0.56855(15) 0.8960(3) 0.53110(14) 0.0292(7) Uani 1 1 d . . . . .
 H34A H 0.539463 0.948059 0.528715 0.044 Uiso 1 1 calc R U . . .
 H34B H 0.605567 0.914282 0.560517 0.044 Uiso 1 1 calc R U . . .
 H34C H 0.556170 0.827669 0.538098 0.044 Uiso 1 1 calc R U . . .
 C35 C 0.60752(14) 1.0051(3) 0.41927(13) 0.0263(7) Uani 1 1 d . . . . .
 H35A H 0.611288 1.078219 0.409931 0.032 Uiso 1 1 calc R U . . .
 H35B H 0.577516 0.971795 0.387176 0.032 Uiso 1 1 calc R U . . .
 C36 C 0.9224(2) 0.3338(4) 0.5747(3) 0.0363(15) Uani 0.740(12) 1 d D U P A 1
 H36A H 0.944405 0.379777 0.605446 0.044 Uiso 0.740(12) 1 calc R U P A 1
 H36B H 0.941732 0.265249 0.581486 0.044 Uiso 0.740(12) 1 calc R U P A 1
 C37 C 0.89943(15) 0.4943(3) 0.51390(15) 0.0318(8) Uani 1 1 d D . . . .
 C38 C 0.88393(18) 0.5117(4) 0.45441(16) 0.0446(10) Uani 1 1 d . . . . .
 H38A H 0.869852 0.582874 0.444629 0.067 Uiso 1 1 calc R U . . .
 H38B H 0.853691 0.462620 0.433019 0.067 Uiso 1 1 calc R U . . .
 H38C H 0.918233 0.500920 0.447202 0.067 Uiso 1 1 calc R U . . .
 C39 C 0.94361(18) 0.5740(4) 0.5459(2) 0.0576(13) Uani 1 1 d . . . . .
 H39A H 0.978348 0.565923 0.539077 0.086 Uiso 1 1 calc R U . . .
 H39B H 0.953616 0.564158 0.584354 0.086 Uiso 1 1 calc R U . . .
 H39C H 0.927633 0.643715 0.535021 0.086 Uiso 1 1 calc R U . . .
 C40 C 0.86072(16) 0.3214(3) 0.56988(16) 0.0343(8) Uani 1 1 d D . . . .
 C41 C 0.8260(2) 0.2311(3) 0.53519(17) 0.0446(10) Uani 1 1 d . . . . .
 H41A H 0.815361 0.246817 0.497104 0.067 Uiso 1 1 calc R U . . .
 H41B H 0.790898 0.220696 0.541172 0.067 Uiso 1 1 calc R U . . .
 H41C H 0.849434 0.167738 0.545057 0.067 Uiso 1 1 calc R U . . .
 C42 C 0.8703(2) 0.3010(3) 0.62860(18) 0.0557(13) Uani 1 1 d . . . . .
 H42A H 0.897222 0.242875 0.643069 0.084 Uiso 1 1 calc R U . . .
 H42B H 0.833343 0.283739 0.629867 0.084 Uiso 1 1 calc R U . . .
 H42C H 0.886468 0.363227 0.650264 0.084 Uiso 1 1 calc R U . . .
 C43 C 0.9217(3) 0.3796(5) 0.5234(3) 0.0368(16) Uani 0.740(12) 1 d D . P A 1
 H43A H 0.896648 0.336539 0.492465 0.044 Uiso 0.740(12) 1 calc R U P A 1
 H43B H 0.961301 0.377384 0.524959 0.044 Uiso 0.740(12) 1 calc R U P A 1
 C44 C 0.67758(14) 0.5271(3) 0.72237(13) 0.0248(7) Uani 1 1 d . . . . .
 C45 C 0.73944(14) 0.5102(2) 0.76487(13) 0.0230(6) Uani 1 1 d . . . . .
 C46 C 0.77254(15) 0.4219(2) 0.77515(14) 0.0268(7) Uani 1 1 d . . . . .
 H46 H 0.761446 0.367415 0.749389 0.032 Uiso 1 1 calc R U . . .
 C47 C 0.82285(15) 0.4109(2) 0.82343(14) 0.0263(7) Uani 1 1 d . . . . .
 C48 C 0.83933(13) 0.4921(2) 0.86112(13) 0.0231(6) Uani 1 1 d . . . . .
 C49 C 0.80665(14) 0.5839(2) 0.84872(13) 0.0225(6) Uani 1 1 d . . . . .
 H49 H 0.818704 0.640808 0.873026 0.027 Uiso 1 1 calc R U . . .
 C50 C 0.75706(14) 0.5925(2) 0.80147(13) 0.0224(6) Uani 1 1 d . . . . .
 C51 C 0.71193(13) 0.6735(2) 0.78230(12) 0.0214(6) Uani 1 1 d . . . . .
 C52 C 0.70616(14) 0.7662(3) 0.80517(13) 0.0245(7) Uani 1 1 d . . . . .
 H52 H 0.736871 0.789571 0.837312 0.029 Uiso 1 1 calc R U . . .
 C53 C 0.65573(16) 0.8267(3) 0.78184(14) 0.0289(7) Uani 1 1 d D . . . .
 C54 C 0.61131(15) 0.7911(3) 0.73351(13) 0.0308(8) Uani 1 1 d D . . . .
 C55 C 0.61829(15) 0.6980(3) 0.71061(13) 0.0302(8) Uani 1 1 d . . . . .
 H55 H 0.588510 0.675118 0.677738 0.036 Uiso 1 1 calc R U . . .
 C56 C 0.66745(14) 0.6386(3) 0.73469(13) 0.0250(7) Uani 1 1 d . . . . .
 C57 C 0.9112(2) 0.3096(3) 0.8845(2) 0.0530(12) Uani 1 1 d . . . . .
 H57A H 0.923316 0.237567 0.896508 0.064 Uiso 1 1 calc R U . . .
 H57B H 0.941676 0.341580 0.875693 0.064 Uiso 1 1 calc R U . . .
 C58 C 0.89120(15) 0.4827(3) 0.91616(14) 0.0277(7) Uani 1 1 d . . . . .
 C59 C 0.8760(2) 0.5221(5) 0.96155(16) 0.0606(14) Uani 1 1 d . . . . .
 H59A H 0.866919 0.596358 0.956464 0.091 Uiso 1 1 calc R U . . .
 H59B H 0.908883 0.511219 0.996251 0.091 Uiso 1 1 calc R U . . .
 H59C H 0.842377 0.484078 0.961038 0.091 Uiso 1 1 calc R U . . .
 C60 C 0.94216(18) 0.5433(4) 0.91655(17) 0.0496(11) Uani 1 1 d . . . . .
 H60A H 0.951063 0.520582 0.886518 0.074 Uiso 1 1 calc R U . . .
 H60B H 0.975732 0.531276 0.950629 0.074 Uiso 1 1 calc R U . . .
 H60C H 0.932780 0.617515 0.912743 0.074 Uiso 1 1 calc R U . . .
 C61 C 0.85471(18) 0.3062(3) 0.83305(17) 0.0362(9) Uani 1 1 d . . . . .
 C62 C 0.8151(2) 0.2207(3) 0.8371(2) 0.0553(12) Uani 1 1 d . . . . .
 H62A H 0.805402 0.234813 0.867780 0.083 Uiso 1 1 calc R U . . .
 H62B H 0.834776 0.153552 0.842368 0.083 Uiso 1 1 calc R U . . .
 H62C H 0.779547 0.218820 0.803902 0.083 Uiso 1 1 calc R U . . .
 C63 C 0.8711(2) 0.2811(3) 0.7861(2) 0.0490(11) Uani 1 1 d . . . . .
 H63A H 0.835940 0.274326 0.752813 0.073 Uiso 1 1 calc R U . . .
 H63B H 0.892783 0.215845 0.793490 0.073 Uiso 1 1 calc R U . . .
 H63C H 0.895043 0.337271 0.782099 0.073 Uiso 1 1 calc R U . . .
 C64 C 0.9070(2) 0.3675(3) 0.92898(19) 0.0509(11) Uani 1 1 d . . . . .
 H64A H 0.944409 0.362871 0.960808 0.061 Uiso 1 1 calc R U . . .
 H64B H 0.877362 0.334194 0.938546 0.061 Uiso 1 1 calc R U . . .
 C73 C 0.79033(18) 1.0716(3) 0.68828(18) 0.0442(10) Uani 1 1 d . . . . .
 H73A H 0.822284 1.096373 0.680125 0.066 Uiso 1 1 calc R U . . .
 H73B H 0.800251 1.080812 0.726783 0.066 Uiso 1 1 calc R U . . .
 H73C H 0.755374 1.111431 0.667247 0.066 Uiso 1 1 calc R U . . .
 C74 C 0.71349(16) 0.9120(3) 0.68536(17) 0.0412(9) Uani 1 1 d . . . . .
 H74A H 0.689175 0.974266 0.675339 0.062 Uiso 1 1 calc R U . . .
 H74B H 0.726004 0.898380 0.723915 0.062 Uiso 1 1 calc R U . . .
 H74C H 0.691361 0.852530 0.664616 0.062 Uiso 1 1 calc R U . . .
 C75 C 0.73827(18) 0.9461(4) 0.59741(16) 0.0471(10) Uani 1 1 d . . . . .
 H75A H 0.722994 0.878400 0.581497 0.071 Uiso 1 1 calc R U . . .
 H75B H 0.764708 0.972081 0.582356 0.071 Uiso 1 1 calc R U . . .
 H75C H 0.706280 0.995144 0.589252 0.071 Uiso 1 1 calc R U . . .
 C76 C 0.93344(19) 0.9792(3) 0.79934(17) 0.0443(10) Uani 1 1 d . . . . .
 H76A H 0.942994 1.002835 0.836215 0.066 Uiso 1 1 calc R U . . .
 H76B H 0.917015 1.036963 0.774249 0.066 Uiso 1 1 calc R U . . .
 H76C H 0.968539 0.954305 0.796569 0.066 Uiso 1 1 calc R U . . .
 C77 C 0.9181(2) 0.7909(3) 0.84219(17) 0.0458(10) Uani 1 1 d . . . . .
 H77A H 0.952584 0.760512 0.840370 0.069 Uiso 1 1 calc R U . . .
 H77B H 0.892224 0.735347 0.843127 0.069 Uiso 1 1 calc R U . . .
 H77C H 0.929514 0.833323 0.874819 0.069 Uiso 1 1 calc R U . . .
 C78 C 0.8311(2) 0.9286(4) 0.80961(18) 0.0527(11) Uani 1 1 d . . . . .
 H78A H 0.853517 0.954622 0.846138 0.079 Uiso 1 1 calc R U . . .
 H78B H 0.804268 0.874787 0.810610 0.079 Uiso 1 1 calc R U . . .
 H78C H 0.809188 0.985799 0.786488 0.079 Uiso 1 1 calc R U . . .
 C79 C 0.98397(18) 0.6902(3) 0.76508(18) 0.0446(10) Uani 1 1 d . . . . .
 H79A H 0.994592 0.645378 0.796785 0.067 Uiso 1 1 calc R U . . .
 H79B H 0.992883 0.762545 0.776664 0.067 Uiso 1 1 calc R U . . .
 H79C H 1.005868 0.669528 0.744352 0.067 Uiso 1 1 calc R U . . .
 C80 C 0.9086(2) 0.5997(3) 0.66696(18) 0.0447(10) Uani 1 1 d . . . . .
 H80A H 0.936328 0.542926 0.681934 0.067 Uiso 1 1 calc R U . . .
 H80B H 0.920911 0.643918 0.644412 0.067 Uiso 1 1 calc R U . . .
 H80C H 0.870319 0.570809 0.645080 0.067 Uiso 1 1 calc R U . . .
 C81 C 0.88816(19) 0.5710(3) 0.75813(18) 0.0414(9) Uani 1 1 d . . . . .
 H81A H 0.851547 0.538628 0.734403 0.062 Uiso 1 1 calc R U . . .
 H81B H 0.884781 0.598506 0.790211 0.062 Uiso 1 1 calc R U . . .
 H81C H 0.919063 0.519018 0.768962 0.062 Uiso 1 1 calc R U . . .
 C82 C 0.88969(19) 1.0172(3) 0.63829(19) 0.0450(10) Uani 1 1 d . . . . .
 H82A H 0.912932 1.030900 0.617911 0.067 Uiso 1 1 calc R U . . .
 H82B H 0.906395 1.054026 0.672799 0.067 Uiso 1 1 calc R U . . .
 H82C H 0.850068 1.041402 0.617587 0.067 Uiso 1 1 calc R U . . .
 C83 C 0.8636(2) 0.8318(4) 0.58038(17) 0.0488(10) Uani 1 1 d . . . . .
 H83A H 0.822981 0.850895 0.560454 0.073 Uiso 1 1 calc R U . . .
 H83B H 0.867637 0.756176 0.579855 0.073 Uiso 1 1 calc R U . . .
 H83C H 0.886821 0.864402 0.563470 0.073 Uiso 1 1 calc R U . . .
 C84 C 0.96755(18) 0.8613(4) 0.6701(2) 0.0492(11) Uani 1 1 d . . . . .
 H84A H 0.978574 0.898948 0.644602 0.074 Uiso 1 1 calc R U . . .
 H84B H 0.976662 0.787437 0.669692 0.074 Uiso 1 1 calc R U . . .
 H84C H 0.988953 0.889183 0.706455 0.074 Uiso 1 1 calc R U . . .
 C65 C 0.5595(6) 0.9609(12) 0.7313(5) 0.047(4) Uani 0.420(9) 1 d D . P B 1
 H65A H 0.579792 1.008714 0.716560 0.056 Uiso 0.420(9) 1 calc R U P B 1
 H65B H 0.519894 0.988084 0.720932 0.056 Uiso 0.420(9) 1 calc R U P B 1
 C66 C 0.6536(4) 0.9282(9) 0.8113(4) 0.031(4) Uani 0.420(9) 1 d D . P B 1
 C67 C 0.6769(5) 0.9096(8) 0.8724(4) 0.050(3) Uani 0.420(9) 1 d D . P B 1
 H67A H 0.716967 0.885573 0.885938 0.075 Uiso 0.420(9) 1 calc R U P B 1
 H67B H 0.653239 0.856927 0.879649 0.075 Uiso 0.420(9) 1 calc R U P B 1
 H67C H 0.675257 0.974592 0.890405 0.075 Uiso 0.420(9) 1 calc R U P B 1
 C68 C 0.6887(5) 1.0165(8) 0.8016(6) 0.045(3) Uani 0.420(9) 1 d D . P B 1
 H68A H 0.683168 1.080308 0.818463 0.068 Uiso 0.420(9) 1 calc R U P B 1
 H68B H 0.675690 1.027693 0.762784 0.068 Uiso 0.420(9) 1 calc R U P B 1
 H68C H 0.729773 0.997894 0.817368 0.068 Uiso 0.420(9) 1 calc R U P B 1
 C69 C 0.5555(6) 0.8537(13) 0.7055(7) 0.039(5) Uani 0.420(9) 1 d D . P B 1
 C70 C 0.5072(10) 0.7894(16) 0.7107(8) 0.052(4) Uani 0.420(9) 1 d D U P B 1
 H70A H 0.515238 0.781171 0.748897 0.078 Uiso 0.420(9) 1 calc R U P B 1
 H70B H 0.505397 0.720940 0.694448 0.078 Uiso 0.420(9) 1 calc R U P B 1
 H70C H 0.470171 0.825129 0.692159 0.078 Uiso 0.420(9) 1 calc R U P B 1
 C71 C 0.5419(19) 0.865(3) 0.6457(10) 0.054(6) Uani 0.420(9) 1 d D . P B 1
 H71A H 0.505803 0.903813 0.627750 0.081 Uiso 0.420(9) 1 calc R U P B 1
 H71B H 0.537610 0.795841 0.629354 0.081 Uiso 0.420(9) 1 calc R U P B 1
 H71C H 0.573401 0.902074 0.641556 0.081 Uiso 0.420(9) 1 calc R U P B 1
 C72 C 0.5901(4) 0.9609(8) 0.7913(4) 0.042(3) Uani 0.420(9) 1 d D . P B 1
 H72A H 0.570081 0.912901 0.806273 0.050 Uiso 0.420(9) 1 calc R U P B 1
 H72B H 0.588184 1.031472 0.804910 0.050 Uiso 0.420(9) 1 calc R U P B 1
 C65A C 0.5462(4) 0.9390(10) 0.7370(4) 0.050(3) Uani 0.580(9) 1 d D . P B 2
 H65C H 0.518053 0.989102 0.712524 0.060 Uiso 0.580(9) 1 calc R U P B 2
 H65D H 0.530752 0.913301 0.762636 0.060 Uiso 0.580(9) 1 calc R U P B 2
 C66A C 0.6465(4) 0.9234(7) 0.8100(4) 0.039(3) Uani 0.580(9) 1 d D . P B 2
 C67A C 0.6247(4) 0.8900(6) 0.8523(3) 0.046(2) Uani 0.580(9) 1 d D . P B 2
 H67D H 0.654380 0.848296 0.880154 0.069 Uiso 0.580(9) 1 calc R U P B 2
 H67E H 0.589422 0.848656 0.835043 0.069 Uiso 0.580(9) 1 calc R U P B 2
 H67F H 0.616316 0.951748 0.868891 0.069 Uiso 0.580(9) 1 calc R U P B 2
 C68A C 0.7032(3) 0.9834(7) 0.8370(5) 0.058(3) Uani 0.580(9) 1 d D . P B 2
 H68D H 0.696384 1.047117 0.853171 0.088 Uiso 0.580(9) 1 calc R U P B 2
 H68E H 0.717884 1.001275 0.810044 0.088 Uiso 0.580(9) 1 calc R U P B 2
 H68F H 0.731596 0.940264 0.865121 0.088 Uiso 0.580(9) 1 calc R U P B 2
 C69A C 0.5523(5) 0.8469(10) 0.7037(5) 0.044(4) Uani 0.580(9) 1 d D . P B 2
 C70A C 0.5013(8) 0.7727(12) 0.6922(6) 0.054(3) Uani 0.580(9) 1 d D U P B 2
 H70D H 0.504817 0.739979 0.725845 0.081 Uiso 0.580(9) 1 calc R U P B 2
 H70E H 0.501456 0.718962 0.666765 0.081 Uiso 0.580(9) 1 calc R U P B 2
 H70F H 0.464990 0.811690 0.676526 0.081 Uiso 0.580(9) 1 calc R U P B 2
 C71A C 0.5495(13) 0.887(2) 0.6497(7) 0.049(4) Uani 0.580(9) 1 d D . P B 2
 H71D H 0.512117 0.920538 0.629689 0.074 Uiso 0.580(9) 1 calc R U P B 2
 H71E H 0.554113 0.828781 0.628720 0.074 Uiso 0.580(9) 1 calc R U P B 2
 H71F H 0.580598 0.937465 0.656329 0.074 Uiso 0.580(9) 1 calc R U P B 2
 C72A C 0.6021(3) 0.9935(6) 0.7676(3) 0.0475(19) Uani 0.580(9) 1 d D . P B 2
 H72C H 0.594989 1.055242 0.785664 0.057 Uiso 0.580(9) 1 calc R U P B 2
 H72D H 0.618118 1.017863 0.742145 0.057 Uiso 0.580(9) 1 calc R U P B 2
 C36A C 0.9070(6) 0.3146(11) 0.5441(8) 0.038(4) Uani 0.260(12) 1 d D U P A 2
 H36C H 0.933887 0.256687 0.561324 0.046 Uiso 0.260(12) 1 calc R U P A 2
 H36D H 0.886427 0.298328 0.505281 0.046 Uiso 0.260(12) 1 calc R U P A 2
 C43A C 0.9421(6) 0.4139(11) 0.5502(7) 0.035(4) Uani 0.260(12) 1 d D . P A 2
 H43C H 0.973856 0.402109 0.538780 0.042 Uiso 0.260(12) 1 calc R U P A 2
 H43D H 0.958906 0.437607 0.588179 0.042 Uiso 0.260(12) 1 calc R U P A 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 Fe1 2.1520(6) . ?
 Ge1 N1 1.620(3) . ?
 Fe1 P1 2.2297(10) . ?
 Fe1 P2 2.1829(10) . ?
 Fe1 P3 2.2123(10) . ?
 Fe1 P4 2.1777(10) . ?
 P1 C73 1.851(4) . ?
 P1 C74 1.842(4) . ?
 P1 C75 1.836(4) . ?
 P2 C82 1.842(4) . ?
 P2 C83 1.843(4) . ?
 P2 C84 1.851(4) . ?
 P3 C79 1.864(4) . ?
 P3 C80 1.838(4) . ?
 P3 C81 1.836(4) . ?
 P4 C76 1.839(4) . ?
 P4 C77 1.843(4) . ?
 P4 C78 1.846(4) . ?
 N1 C1 1.357(4) . ?
 C1 C2 1.427(4) . ?
 C1 C6 1.417(4) . ?
 C2 C3 1.398(4) . ?
 C2 C15 1.512(4) . ?
 C3 C4 1.383(5) . ?
 C3 C8 1.519(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.391(5) . ?
 C5 C6 1.397(5) . ?
 C5 C12 1.516(5) . ?
 C6 C44 1.520(4) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.535(4) . ?
 C7 C15 1.579(4) . ?
 C8 C9 1.515(6) . ?
 C8 C10 1.549(5) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.552(5) . ?
 C11 C44 1.581(5) . ?
 C12 C13 1.518(6) . ?
 C12 C14 1.530(7) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.524(4) . ?
 C15 C27 1.537(4) . ?
 C16 C17 1.378(4) . ?
 C16 C21 1.400(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.406(4) . ?
 C18 C19 1.407(4) . ?
 C18 C32 1.536(4) . ?
 C19 C20 1.404(4) . ?
 C19 C29 1.536(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.382(4) . ?
 C21 C22 1.477(4) . ?
 C22 C23 1.381(4) . ?
 C22 C27 1.399(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.407(4) . ?
 C24 C25 1.399(5) . ?
 C24 C37 1.539(4) . ?
 C25 C26 1.411(5) . ?
 C25 C40 1.535(4) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.371(4) . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C32 1.528(4) . ?
 C28 C35 1.512(5) . ?
 C29 C30 1.534(5) . ?
 C29 C31 1.531(5) . ?
 C29 C35 1.535(4) . ?
 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 C33 1.541(4) . ?
 C32 C34 1.531(5) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C40 1.527(6) . ?
 C36 C43 1.511(8) . ?
 C37 C38 1.519(5) . ?
 C37 C39 1.506(6) . ?
 C37 C43 1.565(6) . ?
 C37 C43A 1.530(12) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C40 C41 1.529(5) . ?
 C40 C42 1.539(6) . ?
 C40 C36A 1.603(14) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C44 C45 1.535(4) . ?
 C44 C56 1.521(5) . ?
 C45 C46 1.373(5) . ?
 C45 C50 1.397(5) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.413(5) . ?
 C47 C48 1.403(5) . ?
 C47 C61 1.538(4) . ?
 C48 C49 1.404(4) . ?
 C48 C58 1.539(4) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.385(4) . ?
 C50 C51 1.477(4) . ?
 C51 C52 1.383(5) . ?
 C51 C56 1.397(4) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.408(5) . ?
 C53 C54 1.411(5) . ?
 C53 C66 1.547(12) . ?
 C53 C66A 1.532(10) . ?
 C54 C55 1.397(5) . ?
 C54 C69 1.534(14) . ?
 C54 C69A 1.555(11) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.379(5) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C61 1.538(6) . ?
 C57 C64 1.466(7) . ?
 C58 C59 1.528(5) . ?
 C58 C60 1.509(5) . ?
 C58 C64 1.540(5) . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 C62 1.528(6) . ?
 C61 C63 1.535(6) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C73 H73A 0.9800 . ?
 C73 H73B 0.9800 . ?
 C73 H73C 0.9800 . ?
 C74 H74A 0.9800 . ?
 C74 H74B 0.9800 . ?
 C74 H74C 0.9800 . ?
 C75 H75A 0.9800 . ?
 C75 H75B 0.9800 . ?
 C75 H75C 0.9800 . ?
 C76 H76A 0.9800 . ?
 C76 H76B 0.9800 . ?
 C76 H76C 0.9800 . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C79 H79A 0.9800 . ?
 C79 H79B 0.9800 . ?
 C79 H79C 0.9800 . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 C81 H81A 0.9800 . ?
 C81 H81B 0.9800 . ?
 C81 H81C 0.9800 . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 H83A 0.9800 . ?
 C83 H83B 0.9800 . ?
 C83 H83C 0.9800 . ?
 C84 H84A 0.9800 . ?
 C84 H84B 0.9800 . ?
 C84 H84C 0.9800 . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C65 C69 1.534(10) . ?
 C65 C72 1.493(11) . ?
 C66 C67 1.538(10) . ?
 C66 C68 1.535(11) . ?
 C66 C72 1.533(10) . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C69 C70 1.535(12) . ?
 C69 C71 1.528(10) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C65A H65C 0.9900 . ?
 C65A H65D 0.9900 . ?
 C65A C69A 1.540(9) . ?
 C65A C72A 1.494(10) . ?
 C66A C67A 1.534(9) . ?
 C66A C68A 1.530(10) . ?
 C66A C72A 1.531(9) . ?
 C67A H67D 0.9800 . ?
 C67A H67E 0.9800 . ?
 C67A H67F 0.9800 . ?
 C68A H68D 0.9800 . ?
 C68A H68E 0.9800 . ?
 C68A H68F 0.9800 . ?
 C69A C70A 1.537(10) . ?
 C69A C71A 1.532(9) . ?
 C70A H70D 0.9800 . ?
 C70A H70E 0.9800 . ?
 C70A H70F 0.9800 . ?
 C71A H71D 0.9800 . ?
 C71A H71E 0.9800 . ?
 C71A H71F 0.9800 . ?
 C72A H72C 0.9900 . ?
 C72A H72D 0.9900 . ?
 C36A H36C 0.9900 . ?
 C36A H36D 0.9900 . ?
 C36A C43A 1.529(17) . ?
 C43A H43C 0.9900 . ?
 C43A H43D 0.9900 . ?

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
 N1 Ge1 Fe1 177.94(13) . . ?
 Ge1 Fe1 P1 84.67(3) . . ?
 Ge1 Fe1 P2 122.57(4) . . ?
 Ge1 Fe1 P3 85.31(3) . . ?
 Ge1 Fe1 P4 121.83(4) . . ?
 P2 Fe1 P1 92.59(4) . . ?
 P2 Fe1 P3 91.56(4) . . ?
 P3 Fe1 P1 169.87(4) . . ?
 P4 Fe1 P1 92.53(4) . . ?
 P4 Fe1 P2 115.60(4) . . ?
 P4 Fe1 P3 94.01(4) . . ?
 C73 P1 Fe1 122.44(14) . . ?
 C74 P1 Fe1 118.11(14) . . ?
 C74 P1 C73 99.3(2) . . ?
 C75 P1 Fe1 116.79(15) . . ?
 C75 P1 C73 98.4(2) . . ?
 C75 P1 C74 97.0(2) . . ?
 C82 P2 Fe1 121.20(15) . . ?
 C82 P2 C83 98.3(2) . . ?
 C82 P2 C84 93.9(2) . . ?
 C83 P2 Fe1 118.48(15) . . ?
 C83 P2 C84 97.9(2) . . ?
 C84 P2 Fe1 121.40(15) . . ?
 C79 P3 Fe1 121.11(14) . . ?
 C80 P3 Fe1 117.54(15) . . ?
 C80 P3 C79 99.2(2) . . ?
 C81 P3 Fe1 117.66(14) . . ?
 C81 P3 C79 99.3(2) . . ?
 C81 P3 C80 97.7(2) . . ?
 C76 P4 Fe1 116.44(15) . . ?
 C76 P4 C77 98.4(2) . . ?
 C76 P4 C78 99.2(2) . . ?
 C77 P4 Fe1 123.24(14) . . ?
 C77 P4 C78 93.4(2) . . ?
 C78 P4 Fe1 120.81(15) . . ?
 C1 N1 Ge1 173.6(3) . . ?
 N1 C1 C2 120.7(3) . . ?
 N1 C1 C6 122.9(3) . . ?
 C6 C1 C2 116.4(3) . . ?
 C1 C2 C15 127.5(3) . . ?
 C3 C2 C1 121.0(3) . . ?
 C3 C2 C15 111.5(3) . . ?
 C2 C3 C8 112.6(3) . . ?
 C4 C3 C2 121.6(3) . . ?
 C4 C3 C8 125.7(3) . . ?
 C3 C4 H4 120.9 . . ?
 C3 C4 C5 118.2(3) . . ?
 C5 C4 H4 120.9 . . ?
 C4 C5 C6 121.6(3) . . ?
 C4 C5 C12 125.0(3) . . ?
 C6 C5 C12 113.4(3) . . ?
 C1 C6 C44 127.4(3) . . ?
 C5 C6 C1 121.1(3) . . ?
 C5 C6 C44 111.5(3) . . ?
 H7A C7 H7B 108.3 . . ?
 C8 C7 H7A 109.8 . . ?
 C8 C7 H7B 109.8 . . ?
 C8 C7 C15 109.2(3) . . ?
 C15 C7 H7A 109.8 . . ?
 C15 C7 H7B 109.8 . . ?
 C3 C8 C7 102.3(3) . . ?
 C3 C8 C10 110.2(3) . . ?
 C7 C8 C10 110.8(3) . . ?
 C9 C8 C3 112.4(3) . . ?
 C9 C8 C7 112.3(3) . . ?
 C9 C8 C10 108.7(3) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C12 C11 H11 125.3 . . ?
 C12 C11 C44 109.4(3) . . ?
 C44 C11 H11 125.3 . . ?
 C5 C12 C11 102.6(3) . . ?
 C5 C12 C13 111.0(3) . . ?
 C5 C12 C14 111.0(3) . . ?
 C13 C12 C11 110.9(4) . . ?
 C13 C12 C14 109.6(4) . . ?
 C14 C12 C11 111.6(4) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C2 C15 C7 102.2(2) . . ?
 C2 C15 C16 119.5(3) . . ?
 C2 C15 C27 117.6(3) . . ?
 C16 C15 C7 107.2(3) . . ?
 C16 C15 C27 100.2(2) . . ?
 C27 C15 C7 109.8(3) . . ?
 C17 C16 C15 129.1(3) . . ?
 C17 C16 C21 119.2(3) . . ?
 C21 C16 C15 111.2(3) . . ?
 C16 C17 H17 119.6 . . ?
 C16 C17 C18 120.9(3) . . ?
 C18 C17 H17 119.6 . . ?
 C17 C18 C19 119.9(3) . . ?
 C17 C18 C32 117.7(3) . . ?
 C19 C18 C32 122.4(3) . . ?
 C18 C19 C29 123.4(3) . . ?
 C20 C19 C18 118.3(3) . . ?
 C20 C19 C29 118.3(3) . . ?
 C19 C20 H20 119.6 . . ?
 C21 C20 C19 120.9(3) . . ?
 C21 C20 H20 119.6 . . ?
 C16 C21 C22 107.9(3) . . ?
 C20 C21 C16 120.6(3) . . ?
 C20 C21 C22 131.4(3) . . ?
 C23 C22 C21 131.4(3) . . ?
 C23 C22 C27 120.2(3) . . ?
 C27 C22 C21 108.3(3) . . ?
 C22 C23 H23 119.7 . . ?
 C22 C23 C24 120.7(3) . . ?
 C24 C23 H23 119.7 . . ?
 C23 C24 C37 117.8(3) . . ?
 C25 C24 C23 118.8(3) . . ?
 C25 C24 C37 123.4(3) . . ?
 C24 C25 C26 119.6(3) . . ?
 C24 C25 C40 122.9(3) . . ?
 C26 C25 C40 117.4(3) . . ?
 C25 C26 H26 119.6 . . ?
 C27 C26 C25 120.8(3) . . ?
 C27 C26 H26 119.6 . . ?
 C22 C27 C15 110.6(3) . . ?
 C26 C27 C15 129.4(3) . . ?
 C26 C27 C22 119.7(3) . . ?
 H28A C28 H28B 107.9 . . ?
 C32 C28 H28A 109.1 . . ?
 C32 C28 H28B 109.1 . . ?
 C35 C28 H28A 109.1 . . ?
 C35 C28 H28B 109.1 . . ?
 C35 C28 C32 112.4(3) . . ?
 C30 C29 C19 109.6(3) . . ?
 C30 C29 C35 108.3(3) . . ?
 C31 C29 C19 111.1(3) . . ?
 C31 C29 C30 108.2(3) . . ?
 C31 C29 C35 108.7(3) . . ?
 C35 C29 C19 110.7(3) . . ?
 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 . . ?
 C18 C32 C33 109.2(2) . . ?
 C28 C32 C18 109.6(2) . . ?
 C28 C32 C33 110.9(3) . . ?
 C28 C32 C34 108.4(3) . . ?
 C34 C32 C18 110.2(3) . . ?
 C34 C32 C33 108.5(3) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C28 C35 C29 112.4(3) . . ?
 C28 C35 H35A 109.1 . . ?
 C28 C35 H35B 109.1 . . ?
 C29 C35 H35A 109.1 . . ?
 C29 C35 H35B 109.1 . . ?
 H35A C35 H35B 107.9 . . ?
 H36A C36 H36B 108.2 . . ?
 C40 C36 H36A 109.6 . . ?
 C40 C36 H36B 109.6 . . ?
 C43 C36 H36A 109.6 . . ?
 C43 C36 H36B 109.6 . . ?
 C43 C36 C40 110.1(5) . . ?
 C24 C37 C43 108.7(3) . . ?
 C38 C37 C24 110.1(3) . . ?
 C38 C37 C43 103.5(4) . . ?
 C38 C37 C43A 126.4(8) . . ?
 C39 C37 C24 111.0(3) . . ?
 C39 C37 C38 108.6(4) . . ?
 C39 C37 C43 114.6(4) . . ?
 C39 C37 C43A 85.8(7) . . ?
 C43A C37 C24 111.7(6) . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C25 C40 C42 110.3(3) . . ?
 C25 C40 C36A 107.0(6) . . ?
 C36 C40 C25 110.4(3) . . ?
 C36 C40 C41 116.3(4) . . ?
 C36 C40 C42 102.3(4) . . ?
 C41 C40 C25 109.0(3) . . ?
 C41 C40 C42 108.4(3) . . ?
 C41 C40 C36A 91.6(7) . . ?
 C42 C40 C36A 128.1(8) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C36 C43 C37 112.7(5) . . ?
 C36 C43 H43A 109.0 . . ?
 C36 C43 H43B 109.0 . . ?
 C37 C43 H43A 109.0 . . ?
 C37 C43 H43B 109.0 . . ?
 H43A C43 H43B 107.8 . . ?
 C6 C44 C11 102.7(3) . . ?
 C6 C44 C45 118.8(3) . . ?
 C6 C44 C56 118.1(3) . . ?
 C45 C44 C11 108.3(3) . . ?
 C56 C44 C11 107.9(3) . . ?
 C56 C44 C45 100.5(3) . . ?
 C46 C45 C44 128.5(3) . . ?
 C46 C45 C50 119.6(3) . . ?
 C50 C45 C44 110.9(3) . . ?
 C45 C46 H46 119.5 . . ?
 C45 C46 C47 121.1(3) . . ?
 C47 C46 H46 119.5 . . ?
 C46 C47 C61 117.2(3) . . ?
 C48 C47 C46 119.2(3) . . ?
 C48 C47 C61 123.5(3) . . ?
 C47 C48 C49 118.9(3) . . ?
 C47 C48 C58 122.1(3) . . ?
 C49 C48 C58 118.9(3) . . ?
 C48 C49 H49 119.6 . . ?
 C50 C49 C48 120.8(3) . . ?
 C50 C49 H49 119.6 . . ?
 C45 C50 C51 108.1(3) . . ?
 C49 C50 C45 120.2(3) . . ?
 C49 C50 C51 131.4(3) . . ?
 C52 C51 C50 131.4(3) . . ?
 C52 C51 C56 120.0(3) . . ?
 C56 C51 C50 108.3(3) . . ?
 C51 C52 H52 119.3 . . ?
 C51 C52 C53 121.4(3) . . ?
 C53 C52 H52 119.3 . . ?
 C52 C53 C54 118.1(3) . . ?
 C52 C53 C66 117.0(5) . . ?
 C52 C53 C66A 121.6(4) . . ?
 C54 C53 C66 124.9(4) . . ?
 C54 C53 C66A 120.2(4) . . ?
 C53 C54 C69 120.9(6) . . ?
 C53 C54 C69A 124.4(5) . . ?
 C55 C54 C53 119.7(3) . . ?
 C55 C54 C69 119.4(6) . . ?
 C55 C54 C69A 115.9(5) . . ?
 C54 C55 H55 119.3 . . ?
 C56 C55 C54 121.4(3) . . ?
 C56 C55 H55 119.3 . . ?
 C51 C56 C44 111.3(3) . . ?
 C55 C56 C44 128.5(3) . . ?
 C55 C56 C51 119.4(3) . . ?
 H57A C57 H57B 107.6 . . ?
 C61 C57 H57A 108.7 . . ?
 C61 C57 H57B 108.7 . . ?
 C64 C57 H57A 108.7 . . ?
 C64 C57 H57B 108.7 . . ?
 C64 C57 C61 114.1(4) . . ?
 C48 C58 C64 109.5(3) . . ?
 C59 C58 C48 111.2(3) . . ?
 C59 C58 C64 105.4(4) . . ?
 C60 C58 C48 110.7(3) . . ?
 C60 C58 C59 109.0(4) . . ?
 C60 C58 C64 110.8(3) . . ?
 C58 C59 H59A 109.5 . . ?
 C58 C59 H59B 109.5 . . ?
 C58 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C58 C60 H60A 109.5 . . ?
 C58 C60 H60B 109.5 . . ?
 C58 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C57 C61 C47 111.0(3) . . ?
 C62 C61 C47 109.1(3) . . ?
 C62 C61 C57 110.5(4) . . ?
 C62 C61 C63 108.9(4) . . ?
 C63 C61 C47 110.3(3) . . ?
 C63 C61 C57 107.0(4) . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C57 C64 C58 113.8(4) . . ?
 C57 C64 H64A 108.8 . . ?
 C57 C64 H64B 108.8 . . ?
 C58 C64 H64A 108.8 . . ?
 C58 C64 H64B 108.8 . . ?
 H64A C64 H64B 107.7 . . ?
 P1 C73 H73A 109.5 . . ?
 P1 C73 H73B 109.5 . . ?
 P1 C73 H73C 109.5 . . ?
 H73A C73 H73B 109.5 . . ?
 H73A C73 H73C 109.5 . . ?
 H73B C73 H73C 109.5 . . ?
 P1 C74 H74A 109.5 . . ?
 P1 C74 H74B 109.5 . . ?
 P1 C74 H74C 109.5 . . ?
 H74A C74 H74B 109.5 . . ?
 H74A C74 H74C 109.5 . . ?
 H74B C74 H74C 109.5 . . ?
 P1 C75 H75A 109.5 . . ?
 P1 C75 H75B 109.5 . . ?
 P1 C75 H75C 109.5 . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 P4 C76 H76A 109.5 . . ?
 P4 C76 H76B 109.5 . . ?
 P4 C76 H76C 109.5 . . ?
 H76A C76 H76B 109.5 . . ?
 H76A C76 H76C 109.5 . . ?
 H76B C76 H76C 109.5 . . ?
 P4 C77 H77A 109.5 . . ?
 P4 C77 H77B 109.5 . . ?
 P4 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 P4 C78 H78A 109.5 . . ?
 P4 C78 H78B 109.5 . . ?
 P4 C78 H78C 109.5 . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 P3 C79 H79A 109.5 . . ?
 P3 C79 H79B 109.5 . . ?
 P3 C79 H79C 109.5 . . ?
 H79A C79 H79B 109.5 . . ?
 H79A C79 H79C 109.5 . . ?
 H79B C79 H79C 109.5 . . ?
 P3 C80 H80A 109.5 . . ?
 P3 C80 H80B 109.5 . . ?
 P3 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 P3 C81 H81A 109.5 . . ?
 P3 C81 H81B 109.5 . . ?
 P3 C81 H81C 109.5 . . ?
 H81A C81 H81B 109.5 . . ?
 H81A C81 H81C 109.5 . . ?
 H81B C81 H81C 109.5 . . ?
 P2 C82 H82A 109.5 . . ?
 P2 C82 H82B 109.5 . . ?
 P2 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 P2 C83 H83A 109.5 . . ?
 P2 C83 H83B 109.5 . . ?
 P2 C83 H83C 109.5 . . ?
 H83A C83 H83B 109.5 . . ?
 H83A C83 H83C 109.5 . . ?
 H83B C83 H83C 109.5 . . ?
 P2 C84 H84A 109.5 . . ?
 P2 C84 H84B 109.5 . . ?
 P2 C84 H84C 109.5 . . ?
 H84A C84 H84B 109.5 . . ?
 H84A C84 H84C 109.5 . . ?
 H84B C84 H84C 109.5 . . ?
 H65A C65 H65B 107.6 . . ?
 C69 C65 H65A 108.7 . . ?
 C69 C65 H65B 108.7 . . ?
 C72 C65 H65A 108.7 . . ?
 C72 C65 H65B 108.7 . . ?
 C72 C65 C69 114.1(10) . . ?
 C67 C66 C53 110.5(7) . . ?
 C68 C66 C53 112.9(8) . . ?
 C68 C66 C67 108.1(9) . . ?
 C72 C66 C53 107.8(7) . . ?
 C72 C66 C67 107.8(8) . . ?
 C72 C66 C68 109.7(8) . . ?
 C66 C67 H67A 109.5 . . ?
 C66 C67 H67B 109.5 . . ?
 C66 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C66 C68 H68A 109.5 . . ?
 C66 C68 H68B 109.5 . . ?
 C66 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C54 C69 C65 111.9(10) . . ?
 C54 C69 C70 106.3(16) . . ?
 C65 C69 C70 110.3(11) . . ?
 C71 C69 C54 110(2) . . ?
 C71 C69 C65 110.4(11) . . ?
 C71 C69 C70 108.2(12) . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C69 C71 H71A 109.5 . . ?
 C69 C71 H71B 109.5 . . ?
 C69 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C65 C72 C66 112.6(9) . . ?
 C65 C72 H72A 109.1 . . ?
 C65 C72 H72B 109.1 . . ?
 C66 C72 H72A 109.1 . . ?
 C66 C72 H72B 109.1 . . ?
 H72A C72 H72B 107.8 . . ?
 H65C C65A H65D 107.8 . . ?
 C69A C65A H65C 109.0 . . ?
 C69A C65A H65D 109.0 . . ?
 C72A C65A H65C 109.0 . . ?
 C72A C65A H65D 109.0 . . ?
 C72A C65A C69A 112.8(9) . . ?
 C53 C66A C67A 109.1(6) . . ?
 C68A C66A C53 110.1(6) . . ?
 C68A C66A C67A 109.9(8) . . ?
 C68A C66A C72A 108.6(7) . . ?
 C72A C66A C53 108.6(6) . . ?
 C72A C66A C67A 110.5(7) . . ?
 C66A C67A H67D 109.5 . . ?
 C66A C67A H67E 109.5 . . ?
 C66A C67A H67F 109.5 . . ?
 H67D C67A H67E 109.5 . . ?
 H67D C67A H67F 109.5 . . ?
 H67E C67A H67F 109.5 . . ?
 C66A C68A H68D 109.5 . . ?
 C66A C68A H68E 109.5 . . ?
 C66A C68A H68F 109.5 . . ?
 H68D C68A H68E 109.5 . . ?
 H68D C68A H68F 109.5 . . ?
 H68E C68A H68F 109.5 . . ?
 C65A C69A C54 111.0(8) . . ?
 C70A C69A C54 111.7(11) . . ?
 C70A C69A C65A 108.5(8) . . ?
 C71A C69A C54 108.1(15) . . ?
 C71A C69A C65A 109.3(9) . . ?
 C71A C69A C70A 108.3(9) . . ?
 C69A C70A H70D 109.5 . . ?
 C69A C70A H70E 109.5 . . ?
 C69A C70A H70F 109.5 . . ?
 H70D C70A H70E 109.5 . . ?
 H70D C70A H70F 109.5 . . ?
 H70E C70A H70F 109.5 . . ?
 C69A C71A H71D 109.5 . . ?
 C69A C71A H71E 109.5 . . ?
 C69A C71A H71F 109.5 . . ?
 H71D C71A H71E 109.5 . . ?
 H71D C71A H71F 109.5 . . ?
 H71E C71A H71F 109.5 . . ?
 C65A C72A C66A 112.2(7) . . ?
 C65A C72A H72C 109.2 . . ?
 C65A C72A H72D 109.2 . . ?
 C66A C72A H72C 109.2 . . ?
 C66A C72A H72D 109.2 . . ?
 H72C C72A H72D 107.9 . . ?
 C40 C36A H36C 108.7 . . ?
 C40 C36A H36D 108.7 . . ?
 H36C C36A H36D 107.6 . . ?
 C43A C36A C40 114.1(12) . . ?
 C43A C36A H36C 108.7 . . ?
 C43A C36A H36D 108.7 . . ?
 C37 C43A H43C 110.6 . . ?
 C37 C43A H43D 110.6 . . ?
 C36A C43A C37 105.6(12) . . ?
 C36A C43A H43C 110.6 . . ?
 C36A C43A H43D 110.6 . . ?
 H43C C43A H43D 108.8 . . ?

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 178.2(3) . . . . ?
 N1 C1 C2 C15 -0.2(5) . . . . ?
 N1 C1 C6 C5 -178.5(3) . . . . ?
 N1 C1 C6 C44 2.4(5) . . . . ?
 C1 C2 C3 C4 0.2(5) . . . . ?
 C1 C2 C3 C8 -177.4(3) . . . . ?
 C1 C2 C15 C7 -173.8(3) . . . . ?
 C1 C2 C15 C16 -55.8(4) . . . . ?
 C1 C2 C15 C27 65.9(4) . . . . ?
 C1 C6 C44 C11 175.9(3) . . . . ?
 C1 C6 C44 C45 -64.7(4) . . . . ?
 C1 C6 C44 C56 57.3(4) . . . . ?
 C2 C1 C6 C5 2.0(4) . . . . ?
 C2 C1 C6 C44 -177.2(3) . . . . ?
 C2 C3 C4 C5 2.2(5) . . . . ?
 C2 C3 C8 C7 -9.7(4) . . . . ?
 C2 C3 C8 C9 -130.4(3) . . . . ?
 C2 C3 C8 C10 108.1(3) . . . . ?
 C2 C15 C16 C17 -45.8(5) . . . . ?
 C2 C15 C16 C21 142.9(3) . . . . ?
 C2 C15 C27 C22 -143.6(3) . . . . ?
 C2 C15 C27 C26 42.3(5) . . . . ?
 C3 C2 C15 C7 7.7(3) . . . . ?
 C3 C2 C15 C16 125.7(3) . . . . ?
 C3 C2 C15 C27 -112.6(3) . . . . ?
 C3 C4 C5 C6 -2.5(5) . . . . ?
 C3 C4 C5 C12 177.4(4) . . . . ?
 C4 C3 C8 C7 172.8(3) . . . . ?
 C4 C3 C8 C9 52.1(5) . . . . ?
 C4 C3 C8 C10 -69.4(5) . . . . ?
 C4 C5 C6 C1 0.4(5) . . . . ?
 C4 C5 C6 C44 179.7(3) . . . . ?
 C4 C5 C12 C11 -176.1(4) . . . . ?
 C4 C5 C12 C13 -57.6(6) . . . . ?
 C4 C5 C12 C14 64.6(5) . . . . ?
 C5 C6 C44 C11 -3.4(4) . . . . ?
 C5 C6 C44 C45 116.1(3) . . . . ?
 C5 C6 C44 C56 -122.0(3) . . . . ?
 C6 C1 C2 C3 -2.2(4) . . . . ?
 C6 C1 C2 C15 179.4(3) . . . . ?
 C6 C5 C12 C11 3.9(4) . . . . ?
 C6 C5 C12 C13 122.4(4) . . . . ?
 C6 C5 C12 C14 -115.5(4) . . . . ?
 C6 C44 C45 C46 -51.6(5) . . . . ?
 C6 C44 C45 C50 139.9(3) . . . . ?
 C6 C44 C56 C51 -140.0(3) . . . . ?
 C6 C44 C56 C55 51.1(5) . . . . ?
 C7 C15 C16 C17 69.7(4) . . . . ?
 C7 C15 C16 C21 -101.7(3) . . . . ?
 C7 C15 C27 C22 100.2(3) . . . . ?
 C7 C15 C27 C26 -73.9(4) . . . . ?
 C8 C3 C4 C5 179.5(4) . . . . ?
 C8 C7 C15 C2 -13.7(3) . . . . ?
 C8 C7 C15 C16 -140.2(3) . . . . ?
 C8 C7 C15 C27 111.8(3) . . . . ?
 C11 C44 C45 C46 65.0(4) . . . . ?
 C11 C44 C45 C50 -103.5(3) . . . . ?
 C11 C44 C56 C51 104.1(3) . . . . ?
 C11 C44 C56 C55 -64.7(4) . . . . ?
 C12 C5 C6 C1 -179.6(3) . . . . ?
 C12 C5 C6 C44 -0.3(4) . . . . ?
 C12 C11 C44 C6 5.7(4) . . . . ?
 C12 C11 C44 C45 -120.8(3) . . . . ?
 C12 C11 C44 C56 131.3(3) . . . . ?
 C15 C2 C3 C4 178.8(3) . . . . ?
 C15 C2 C3 C8 1.2(4) . . . . ?
 C15 C7 C8 C3 14.3(4) . . . . ?
 C15 C7 C8 C9 135.0(3) . . . . ?
 C15 C7 C8 C10 -103.2(3) . . . . ?
 C15 C16 C17 C18 -169.2(3) . . . . ?
 C15 C16 C21 C20 168.7(3) . . . . ?
 C15 C16 C21 C22 -9.2(4) . . . . ?
 C16 C15 C27 C22 -12.4(3) . . . . ?
 C16 C15 C27 C26 173.5(3) . . . . ?
 C16 C17 C18 C19 3.2(5) . . . . ?
 C16 C17 C18 C32 -176.8(3) . . . . ?
 C16 C21 C22 C23 179.0(3) . . . . ?
 C16 C21 C22 C27 0.7(4) . . . . ?
 C17 C16 C21 C20 -3.6(5) . . . . ?
 C17 C16 C21 C22 178.5(3) . . . . ?
 C17 C18 C19 C20 -5.7(4) . . . . ?
 C17 C18 C19 C29 172.8(3) . . . . ?
 C17 C18 C32 C28 166.2(3) . . . . ?
 C17 C18 C32 C33 -72.1(4) . . . . ?
 C17 C18 C32 C34 47.0(4) . . . . ?
 C18 C19 C20 C21 3.7(4) . . . . ?
 C18 C19 C29 C30 -125.7(3) . . . . ?
 C18 C19 C29 C31 114.7(3) . . . . ?
 C18 C19 C29 C35 -6.2(4) . . . . ?
 C19 C18 C32 C28 -13.7(4) . . . . ?
 C19 C18 C32 C33 107.9(3) . . . . ?
 C19 C18 C32 C34 -133.0(3) . . . . ?
 C19 C20 C21 C16 1.0(5) . . . . ?
 C19 C20 C21 C22 178.3(3) . . . . ?
 C19 C29 C35 C28 40.6(4) . . . . ?
 C20 C19 C29 C30 52.9(4) . . . . ?
 C20 C19 C29 C31 -66.7(4) . . . . ?
 C20 C19 C29 C35 172.3(3) . . . . ?
 C20 C21 C22 C23 1.5(6) . . . . ?
 C20 C21 C22 C27 -176.8(3) . . . . ?
 C21 C16 C17 C18 1.5(5) . . . . ?
 C21 C22 C23 C24 -179.3(3) . . . . ?
 C21 C22 C27 C15 7.9(4) . . . . ?
 C21 C22 C27 C26 -177.4(3) . . . . ?
 C22 C23 C24 C25 -2.2(5) . . . . ?
 C22 C23 C24 C37 176.2(3) . . . . ?
 C23 C22 C27 C15 -170.7(3) . . . . ?
 C23 C22 C27 C26 4.1(5) . . . . ?
 C23 C24 C25 C26 2.7(5) . . . . ?
 C23 C24 C25 C40 -178.6(3) . . . . ?
 C23 C24 C37 C38 -54.7(4) . . . . ?
 C23 C24 C37 C39 65.7(4) . . . . ?
 C23 C24 C37 C43 -167.4(4) . . . . ?
 C23 C24 C37 C43A 159.6(8) . . . . ?
 C24 C25 C26 C27 0.2(5) . . . . ?
 C24 C25 C40 C36 16.0(5) . . . . ?
 C24 C25 C40 C41 -112.8(4) . . . . ?
 C24 C25 C40 C42 128.3(4) . . . . ?
 C24 C25 C40 C36A -15.0(8) . . . . ?
 C24 C37 C43 C36 -45.2(7) . . . . ?
 C24 C37 C43A C36A 51.5(15) . . . . ?
 C25 C24 C37 C38 123.6(4) . . . . ?
 C25 C24 C37 C39 -116.0(4) . . . . ?
 C25 C24 C37 C43 10.9(5) . . . . ?
 C25 C24 C37 C43A -22.1(9) . . . . ?
 C25 C26 C27 C15 170.0(3) . . . . ?
 C25 C26 C27 C22 -3.6(5) . . . . ?
 C25 C40 C36A C43A 49.1(15) . . . . ?
 C26 C25 C40 C36 -165.2(4) . . . . ?
 C26 C25 C40 C41 66.0(4) . . . . ?
 C26 C25 C40 C42 -52.9(5) . . . . ?
 C26 C25 C40 C36A 163.8(8) . . . . ?
 C27 C15 C16 C17 -175.7(3) . . . . ?
 C27 C15 C16 C21 12.9(3) . . . . ?
 C27 C22 C23 C24 -1.2(5) . . . . ?
 C29 C19 C20 C21 -175.0(3) . . . . ?
 C30 C29 C35 C28 160.9(3) . . . . ?
 C31 C29 C35 C28 -81.7(3) . . . . ?
 C32 C18 C19 C20 174.2(3) . . . . ?
 C32 C18 C19 C29 -7.2(5) . . . . ?
 C32 C28 C35 C29 -64.8(3) . . . . ?
 C35 C28 C32 C18 48.4(3) . . . . ?
 C35 C28 C32 C33 -72.2(3) . . . . ?
 C35 C28 C32 C34 168.8(3) . . . . ?
 C37 C24 C25 C26 -175.6(3) . . . . ?
 C37 C24 C25 C40 3.1(5) . . . . ?
 C38 C37 C43 C36 -162.3(5) . . . . ?
 C38 C37 C43A C36A -87.4(13) . . . . ?
 C39 C37 C43 C36 79.7(6) . . . . ?
 C39 C37 C43A C36A 162.5(13) . . . . ?
 C40 C25 C26 C27 -178.6(3) . . . . ?
 C40 C36 C43 C37 67.1(7) . . . . ?
 C40 C36A C43A C37 -69.0(18) . . . . ?
 C41 C40 C36A C43A 159.5(13) . . . . ?
 C42 C40 C36A C43A -85.5(14) . . . . ?
 C43 C36 C40 C25 -49.1(6) . . . . ?
 C43 C36 C40 C41 75.6(6) . . . . ?
 C43 C36 C40 C42 -166.5(5) . . . . ?
 C44 C11 C12 C5 -5.8(4) . . . . ?
 C44 C11 C12 C13 -124.5(4) . . . . ?
 C44 C11 C12 C14 113.1(4) . . . . ?
 C44 C45 C46 C47 -164.6(3) . . . . ?
 C44 C45 C50 C49 167.5(3) . . . . ?
 C44 C45 C50 C51 -6.6(4) . . . . ?
 C45 C44 C56 C51 -9.2(3) . . . . ?
 C45 C44 C56 C55 -178.0(3) . . . . ?
 C45 C46 C47 C48 -0.6(5) . . . . ?
 C45 C46 C47 C61 175.9(3) . . . . ?
 C45 C50 C51 C52 175.0(3) . . . . ?
 C45 C50 C51 C56 0.5(4) . . . . ?
 C46 C45 C50 C49 -2.1(5) . . . . ?
 C46 C45 C50 C51 -176.3(3) . . . . ?
 C46 C47 C48 C49 -2.7(5) . . . . ?
 C46 C47 C48 C58 175.8(3) . . . . ?
 C46 C47 C61 C57 174.9(4) . . . . ?
 C46 C47 C61 C62 -63.2(4) . . . . ?
 C46 C47 C61 C63 56.4(4) . . . . ?
 C47 C48 C49 C50 3.6(5) . . . . ?
 C47 C48 C58 C59 -134.1(4) . . . . ?
 C47 C48 C58 C60 104.5(4) . . . . ?
 C47 C48 C58 C64 -18.0(5) . . . . ?
 C48 C47 C61 C57 -8.8(5) . . . . ?
 C48 C47 C61 C62 113.1(4) . . . . ?
 C48 C47 C61 C63 -127.3(4) . . . . ?
 C48 C49 C50 C45 -1.2(5) . . . . ?
 C48 C49 C50 C51 171.4(3) . . . . ?
 C48 C58 C64 C57 48.1(5) . . . . ?
 C49 C48 C58 C59 44.4(5) . . . . ?
 C49 C48 C58 C60 -77.0(4) . . . . ?
 C49 C48 C58 C64 160.5(3) . . . . ?
 C49 C50 C51 C52 1.6(6) . . . . ?
 C49 C50 C51 C56 -172.8(3) . . . . ?
 C50 C45 C46 C47 3.0(5) . . . . ?
 C50 C51 C52 C53 -173.1(3) . . . . ?
 C50 C51 C56 C44 5.9(4) . . . . ?
 C50 C51 C56 C55 175.9(3) . . . . ?
 C51 C52 C53 C54 -1.3(5) . . . . ?
 C51 C52 C53 C66 179.1(5) . . . . ?
 C51 C52 C53 C66A 173.5(5) . . . . ?
 C52 C51 C56 C44 -169.3(3) . . . . ?
 C52 C51 C56 C55 0.7(5) . . . . ?
 C52 C53 C54 C55 0.4(5) . . . . ?
 C52 C53 C54 C69 -179.3(10) . . . . ?
 C52 C53 C54 C69A 178.0(7) . . . . ?
 C52 C53 C66 C67 -43.5(10) . . . . ?
 C52 C53 C66 C68 77.7(9) . . . . ?
 C52 C53 C66 C72 -161.0(6) . . . . ?
 C52 C53 C66A C67A -81.3(7) . . . . ?
 C52 C53 C66A C68A 39.4(9) . . . . ?
 C52 C53 C66A C72A 158.2(5) . . . . ?
 C53 C54 C55 C56 1.1(5) . . . . ?
 C53 C54 C69 C65 8.7(17) . . . . ?
 C53 C54 C69 C70 -111.8(9) . . . . ?
 C53 C54 C69 C71 131.4(11) . . . . ?
 C53 C54 C69A C65A -6.3(13) . . . . ?
 C53 C54 C69A C70A -127.5(7) . . . . ?
 C53 C54 C69A C71A 113.5(9) . . . . ?
 C53 C66 C72 C65 -49.4(13) . . . . ?
 C53 C66A C72A C65A 57.1(9) . . . . ?
 C54 C53 C66 C67 137.0(7) . . . . ?
 C54 C53 C66 C68 -101.9(9) . . . . ?
 C54 C53 C66 C72 19.5(10) . . . . ?
 C54 C53 C66A C67A 93.4(6) . . . . ?
 C54 C53 C66A C68A -145.9(7) . . . . ?
 C54 C53 C66A C72A -27.1(8) . . . . ?
 C54 C55 C56 C44 166.4(3) . . . . ?
 C54 C55 C56 C51 -1.7(5) . . . . ?
 C55 C54 C69 C65 -171.0(9) . . . . ?
 C55 C54 C69 C70 68.5(12) . . . . ?
 C55 C54 C69 C71 -48.2(14) . . . . ?
 C55 C54 C69A C65A 171.4(7) . . . . ?
 C55 C54 C69A C70A 50.3(10) . . . . ?
 C55 C54 C69A C71A -68.7(10) . . . . ?
 C56 C44 C45 C46 178.0(3) . . . . ?
 C56 C44 C45 C50 9.5(3) . . . . ?
 C56 C51 C52 C53 0.8(5) . . . . ?
 C58 C48 C49 C50 -175.0(3) . . . . ?
 C59 C58 C64 C57 167.8(4) . . . . ?
 C60 C58 C64 C57 -74.3(5) . . . . ?
 C61 C47 C48 C49 -178.9(3) . . . . ?
 C61 C47 C48 C58 -0.4(5) . . . . ?
 C61 C57 C64 C58 -61.2(5) . . . . ?
 C64 C57 C61 C47 38.8(5) . . . . ?
 C64 C57 C61 C62 -82.4(5) . . . . ?
 C64 C57 C61 C63 159.2(4) . . . . ?
 C66 C53 C54 C55 179.9(6) . . . . ?
 C66 C53 C54 C69 0.3(12) . . . . ?
 C67 C66 C72 C65 -168.6(10) . . . . ?
 C68 C66 C72 C65 73.9(13) . . . . ?
 C69 C54 C55 C56 -179.2(10) . . . . ?
 C69 C65 C72 C66 63.1(16) . . . . ?
 C72 C65 C69 C54 -39.5(17) . . . . ?
 C72 C65 C69 C70 78.7(17) . . . . ?
 C72 C65 C69 C71 -162(2) . . . . ?
 C66A C53 C54 C55 -174.5(5) . . . . ?
 C66A C53 C54 C69A 3.2(9) . . . . ?
 C67A C66A C72A C65A -62.5(10) . . . . ?
 C68A C66A C72A C65A 176.8(8) . . . . ?
 C69A C54 C55 C56 -176.8(7) . . . . ?
 C69A C65A C72A C66A -63.7(12) . . . . ?
 C72A C65A C69A C54 35.3(13) . . . . ?
 C72A C65A C69A C70A 158.3(11) . . . . ?
 C72A C65A C69A C71A -83.8(14) . . . . ?

_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  1.264
_oxdiff_exptl_absorpt_empirical_full_min  0.673
_oxdiff_twin_integration_method    simultaneous
_oxdiff_twin_items                 2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.75591
 2 0.24409

_twin_special_details
;
Component 2 rotated by -179.9943° 
around [-0.36 0.00 0.93] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
