# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

data_2
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C47 H71 Fe3 N7 Si3, 1.75(C4 H10 O)'
_chemical_formula_sum              'C54 H88.50 Fe3 N7 O1.75 Si3'
_chemical_formula_weight           1115.63
_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' 0.0000 0.0000 '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' 0.1990 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0270 0.0230 '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                     10.4451(12)
_cell_length_b                     27.261(3)
_cell_length_c                     21.186(3)
_cell_angle_alpha                  90
_cell_angle_beta                   102.166(4)
_cell_angle_gamma                  90
_cell_volume                       5897.2(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9963
_cell_measurement_temperature      100
_cell_measurement_theta_max        14.9345
_cell_measurement_theta_min        2.2145
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.165
_exptl_absorpt_correction_T_max    0.7439
_exptl_absorpt_correction_T_min    0.6728
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.257
_exptl_crystal_density_meas        'not measured'
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               2382
_exptl_crystal_size_max            0.19
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1163
_diffrn_reflns_av_unetI/netI       0.0830
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         33
_diffrn_reflns_limit_k_min         -34
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              99679
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          14.357
_diffrn_reflns_theta_max           14.997
_diffrn_reflns_theta_min           1.423
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method         'omega and phi scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.41328
_diffrn_source                     synchrotron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9217
_reflns_number_total               12080
_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         'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection         'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           0.537
_refine_diff_density_min           -0.344
_refine_diff_density_rms           0.070
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       745
_refine_ls_number_reflns           12080
_refine_ls_number_restraints       264
_refine_ls_R_factor_all            0.0636
_refine_ls_R_factor_gt             0.0421
_refine_ls_restrained_S_all        1.039
_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)+2.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0978
_refine_ls_wR_factor_ref           0.1073
_refine_special_details
;
Refinement of all F² against ALL reflections. THe weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically. 
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim O1S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim O2S \\sim
C7S \\sim C8S \\sim C9S \\sim C10S \\sim O3S \\sim C11S \\sim C12S \\sim C13S
\\sim C14S \\sim O4S \\sim C15S \\sim C16S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
2. Same fragment restrains
{C5S, C6S, O2S, C7S, C8S} sigma for 1-2: 0.02, 1-3: 0.04
{C9S, C10S, O3S, C11S, C12S} sigma for 1-2: 0.02, 1-3: 0.04
{C4S, C3S, O1S, C2S, C1S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1S, C2S, O1S, C3S, C4S}
3. Others
 Sof(C13S)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14S)=Sof(H14D)=Sof(H14E)=
 Sof(O4S)=Sof(C15S)=Sof(H15D)=Sof(H15E)=Sof(C16S)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 0.75*(1-FVAR(2))
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(O1S)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=0.75*
 FVAR(2)
 Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(O3S)=
 Sof(C11S)=Sof(H11A)=Sof(H11B)=Sof(C12S)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(2)
 Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(O2S)=
 Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C6S(H6SA,H6SB), C7S(H7SA,H7SB), C10S(H10A,H10B), C11S(H11A,H11B), C14S(H14D,
 H14E), C15S(H15D,H15E)
4.c Me refined with riding coordinates:
 C13S(H13A,H13B,H13C)
4.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C20(H20), C21(H21), C22(H22), C23(H23),
 C32(H32), C33(H33), C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47)
4.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C8S(H8SA,
 H8SB,H8SC), C9S(H9SA,H9SB,H9SC), C12S(H12A,H12B,H12C), C16S(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Fe1 Fe 0.60423(3) 0.41105(2) 0.69081(2) 0.01553(9) Uani 1 1 d . . . . .
 Fe2 Fe 0.73610(3) 0.32889(2) 0.68373(2) 0.01494(9) Uani 1 1 d . . . . .
 Fe3 Fe 0.51194(3) 0.33987(2) 0.61016(2) 0.01579(9) Uani 1 1 d . . . . .
 Si1 Si 0.50173(8) 0.50812(3) 0.75279(4) 0.02470(18) Uani 1 1 d . . . . .
 Si2 Si 0.59782(7) 0.34074(3) 0.81896(3) 0.01774(16) Uani 1 1 d . . . . .
 Si3 Si 0.29128(7) 0.25710(3) 0.58057(3) 0.01993(16) Uani 1 1 d . . . . .
 N1 N 0.5162(2) 0.41012(8) 0.59132(10) 0.0204(5) Uani 1 1 d . . . . .
 N2 N 0.4723(2) 0.46134(8) 0.69663(10) 0.0202(5) Uani 1 1 d . . . . .
 N3 N 0.7898(2) 0.40513(8) 0.67658(10) 0.0190(5) Uani 1 1 d . . . . .
 N4 N 0.69608(19) 0.36355(7) 0.76703(9) 0.0151(4) Uani 1 1 d . . . . .
 N5 N 0.6843(2) 0.31800(8) 0.58684(10) 0.0180(5) Uani 1 1 d . . . . .
 N6 N 0.4573(2) 0.27195(8) 0.59924(10) 0.0172(4) Uani 1 1 d . . . . .
 N7 N 0.8882(2) 0.27553(8) 0.71547(10) 0.0187(5) Uani 1 1 d . . . . .
 C1 C 0.5975(3) 0.42620(10) 0.54425(13) 0.0255(6) Uani 1 1 d . . . . .
 H1 H 0.5434 0.4488 0.5138 0.031 Uiso 1 1 calc R U . . .
 C2 C 0.7207(3) 0.45471(10) 0.57715(14) 0.0285(6) Uani 1 1 d . . . . .
 H2A H 0.6956 0.4795 0.6050 0.034 Uiso 1 1 calc R U . . .
 H2B H 0.7560 0.4715 0.5442 0.034 Uiso 1 1 calc R U . . .
 C3 C 0.8296(3) 0.42249(10) 0.61759(13) 0.0248(6) Uani 1 1 d . . . . .
 H3 H 0.9083 0.4427 0.6306 0.030 Uiso 1 1 calc R U . . .
 C4 C 0.8630(3) 0.37930(10) 0.57697(14) 0.0265(6) Uani 1 1 d . . . . .
 H4A H 0.9229 0.3574 0.6049 0.032 Uiso 1 1 calc R U . . .
 H4B H 0.9079 0.3920 0.5447 0.032 Uiso 1 1 calc R U . . .
 C5 C 0.7429(3) 0.34952(10) 0.54258(13) 0.0233(6) Uani 1 1 d . . . . .
 H5 H 0.7718 0.3278 0.5114 0.028 Uiso 1 1 calc R U . . .
 C6 C 0.6377(3) 0.38424(10) 0.50417(12) 0.0267(6) Uani 1 1 d . . . . .
 H6A H 0.6706 0.3982 0.4686 0.032 Uiso 1 1 calc R U . . .
 H6B H 0.5604 0.3651 0.4859 0.032 Uiso 1 1 calc R U . . .
 C7 C 0.3917(3) 0.43409(9) 0.58641(13) 0.0214(6) Uani 1 1 d . . . . .
 C8 C 0.2936(3) 0.43234(10) 0.53048(14) 0.0278(6) Uani 1 1 d . . . . .
 H8 H 0.3101 0.4171 0.4938 0.033 Uiso 1 1 calc R U . . .
 C9 C 0.1705(3) 0.45327(11) 0.52890(14) 0.0305(7) Uani 1 1 d . . . . .
 H9 H 0.1060 0.4523 0.4912 0.037 Uiso 1 1 calc R U . . .
 C10 C 0.1459(3) 0.47531(11) 0.58347(15) 0.0314(7) Uani 1 1 d . . . . .
 H10 H 0.0637 0.4887 0.5829 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.2430(3) 0.47780(10) 0.63965(14) 0.0255(6) Uani 1 1 d . . . . .
 H11 H 0.2239 0.4926 0.6762 0.031 Uiso 1 1 calc R U . . .
 C12 C 0.3694(2) 0.45855(9) 0.64261(13) 0.0197(5) Uani 1 1 d . . . . .
 C13 C 0.4994(3) 0.57184(10) 0.71343(16) 0.0346(7) Uani 1 1 d . . . . .
 C14 C 0.5766(4) 0.60794(12) 0.76417(19) 0.0505(10) Uani 1 1 d . . . . .
 H14A H 0.5392 0.6079 0.8019 0.076 Uiso 1 1 calc R U . . .
 H14B H 0.5718 0.6404 0.7462 0.076 Uiso 1 1 calc R U . . .
 H14C H 0.6665 0.5978 0.7758 0.076 Uiso 1 1 calc R U . . .
 C15 C 0.3604(4) 0.59281(12) 0.68961(19) 0.0517(10) Uani 1 1 d . . . . .
 H15A H 0.3126 0.5723 0.6559 0.078 Uiso 1 1 calc R U . . .
 H15B H 0.3662 0.6254 0.6733 0.078 Uiso 1 1 calc R U . . .
 H15C H 0.3158 0.5938 0.7249 0.078 Uiso 1 1 calc R U . . .
 C16 C 0.5666(4) 0.56911(12) 0.65561(17) 0.0461(9) Uani 1 1 d . . . . .
 H16A H 0.6539 0.5566 0.6697 0.069 Uiso 1 1 calc R U . . .
 H16B H 0.5701 0.6013 0.6377 0.069 Uiso 1 1 calc R U . . .
 H16C H 0.5177 0.5477 0.6234 0.069 Uiso 1 1 calc R U . . .
 C17 C 0.3889(3) 0.50799(13) 0.81150(16) 0.0422(8) Uani 1 1 d . . . . .
 H17A H 0.2996 0.5084 0.7881 0.063 Uiso 1 1 calc R U . . .
 H17B H 0.4056 0.5365 0.8386 0.063 Uiso 1 1 calc R U . . .
 H17C H 0.4041 0.4790 0.8377 0.063 Uiso 1 1 calc R U . . .
 C18 C 0.6721(3) 0.49707(10) 0.80115(14) 0.0275(6) Uani 1 1 d . . . . .
 H18A H 0.6799 0.4636 0.8157 0.041 Uiso 1 1 calc R U . . .
 H18B H 0.6889 0.5186 0.8378 0.041 Uiso 1 1 calc R U . . .
 H18C H 0.7344 0.5033 0.7747 0.041 Uiso 1 1 calc R U . . .
 C19 C 0.8810(2) 0.40314(9) 0.73593(13) 0.0191(5) Uani 1 1 d . . . . .
 C20 C 1.0132(3) 0.41813(10) 0.74855(15) 0.0268(6) Uani 1 1 d . . . . .
 H20 H 1.0486 0.4315 0.7156 0.032 Uiso 1 1 calc R U . . .
 C21 C 1.0907(3) 0.41300(11) 0.81040(16) 0.0339(7) Uani 1 1 d . . . . .
 H21 H 1.1773 0.4235 0.8187 0.041 Uiso 1 1 calc R U . . .
 C22 C 1.0399(3) 0.39254(10) 0.85911(15) 0.0321(7) Uani 1 1 d . . . . .
 H22 H 1.0926 0.3896 0.9002 0.038 Uiso 1 1 calc R U . . .
 C23 C 0.9100(3) 0.37596(9) 0.84782(13) 0.0236(6) Uani 1 1 d . . . . .
 H23 H 0.8780 0.3615 0.8811 0.028 Uiso 1 1 calc R U . . .
 C24 C 0.8280(2) 0.38108(9) 0.78653(12) 0.0183(5) Uani 1 1 d . . . . .
 C25 C 0.6236(2) 0.27245(9) 0.83507(12) 0.0197(5) Uani 1 1 d . . . . .
 C26 C 0.5423(3) 0.25458(11) 0.88373(14) 0.0289(6) Uani 1 1 d . . . . .
 H26A H 0.5742 0.2699 0.9248 0.043 Uiso 1 1 calc R U . . .
 H26B H 0.5503 0.2196 0.8884 0.043 Uiso 1 1 calc R U . . .
 H26C H 0.4520 0.2631 0.8682 0.043 Uiso 1 1 calc R U . . .
 C27 C 0.7685(3) 0.26000(10) 0.86319(13) 0.0229(6) Uani 1 1 d . . . . .
 H27A H 0.8212 0.2705 0.8337 0.034 Uiso 1 1 calc R U . . .
 H27B H 0.7777 0.2252 0.8697 0.034 Uiso 1 1 calc R U . . .
 H27C H 0.7967 0.2765 0.9037 0.034 Uiso 1 1 calc R U . . .
 C28 C 0.5763(3) 0.24373(10) 0.77142(13) 0.0270(6) Uani 1 1 d . . . . .
 H28A H 0.4823 0.2442 0.7601 0.041 Uiso 1 1 calc R U . . .
 H28B H 0.6063 0.2104 0.7771 0.041 Uiso 1 1 calc R U . . .
 H28C H 0.6109 0.2588 0.7376 0.041 Uiso 1 1 calc R U . . .
 C29 C 0.4230(3) 0.34986(11) 0.77636(14) 0.0286(7) Uani 1 1 d . . . . .
 H29A H 0.4073 0.3841 0.7673 0.043 Uiso 1 1 calc R U . . .
 H29B H 0.3660 0.3385 0.8034 0.043 Uiso 1 1 calc R U . . .
 H29C H 0.4062 0.3317 0.7367 0.043 Uiso 1 1 calc R U . . .
 C30 C 0.6216(3) 0.37509(11) 0.89716(13) 0.0309(7) Uani 1 1 d . . . . .
 H30A H 0.6987 0.3632 0.9261 0.046 Uiso 1 1 calc R U . . .
 H30B H 0.5468 0.3702 0.9161 0.046 Uiso 1 1 calc R U . . .
 H30C H 0.6313 0.4094 0.8893 0.046 Uiso 1 1 calc R U . . .
 C31 C 0.6753(2) 0.26646(9) 0.57514(11) 0.0176(5) Uani 1 1 d . . . . .
 C32 C 0.7765(3) 0.23887(10) 0.55852(12) 0.0218(6) Uani 1 1 d . . . . .
 H32 H 0.8498 0.2548 0.5501 0.026 Uiso 1 1 calc R U . . .
 C33 C 0.7691(3) 0.18822(11) 0.55436(13) 0.0272(6) Uani 1 1 d . . . . .
 H33 H 0.8359 0.1704 0.5422 0.033 Uiso 1 1 calc R U . . .
 C34 C 0.6614(3) 0.16433(10) 0.56854(14) 0.0289(7) Uani 1 1 d . . . . .
 H34 H 0.6576 0.1303 0.5673 0.035 Uiso 1 1 calc R U . . .
 C35 C 0.5584(3) 0.19106(10) 0.58467(13) 0.0244(6) Uani 1 1 d . . . . .
 H35 H 0.4873 0.1744 0.5943 0.029 Uiso 1 1 calc R U . . .
 C36 C 0.5601(2) 0.24257(9) 0.58655(11) 0.0185(5) Uani 1 1 d . . . . .
 C37 C 0.2290(3) 0.24918(11) 0.48944(13) 0.0267(6) Uani 1 1 d . . . . .
 C38 C 0.0771(3) 0.24772(15) 0.47315(15) 0.0460(9) Uani 1 1 d . . . . .
 H38A H 0.0472 0.2214 0.4965 0.069 Uiso 1 1 calc R U . . .
 H38B H 0.0467 0.2425 0.4276 0.069 Uiso 1 1 calc R U . . .
 H38C H 0.0434 0.2783 0.4852 0.069 Uiso 1 1 calc R U . . .
 C39 C 0.2744(3) 0.29299(11) 0.45423(13) 0.0311(7) Uani 1 1 d . . . . .
 H39A H 0.2432 0.3229 0.4696 0.047 Uiso 1 1 calc R U . . .
 H39B H 0.2400 0.2900 0.4087 0.047 Uiso 1 1 calc R U . . .
 H39C H 0.3683 0.2935 0.4624 0.047 Uiso 1 1 calc R U . . .
 C40 C 0.2792(3) 0.20147(12) 0.46451(14) 0.0363(7) Uani 1 1 d . . . . .
 H40A H 0.3731 0.2022 0.4722 0.054 Uiso 1 1 calc R U . . .
 H40B H 0.2440 0.1984 0.4190 0.054 Uiso 1 1 calc R U . . .
 H40C H 0.2518 0.1740 0.4867 0.054 Uiso 1 1 calc R U . . .
 C41 C 0.2436(3) 0.20159(11) 0.62278(14) 0.0307(7) Uani 1 1 d . . . . .
 H41A H 0.2695 0.1725 0.6032 0.046 Uiso 1 1 calc R U . . .
 H41B H 0.1505 0.2014 0.6192 0.046 Uiso 1 1 calc R U . . .
 H41C H 0.2866 0.2025 0.6675 0.046 Uiso 1 1 calc R U . . .
 C42 C 0.2039(3) 0.31069(11) 0.60766(14) 0.0283(6) Uani 1 1 d . . . . .
 H42A H 0.2330 0.3150 0.6534 0.042 Uiso 1 1 calc R U . . .
 H42B H 0.1113 0.3047 0.5977 0.042 Uiso 1 1 calc R U . . .
 H42C H 0.2228 0.3398 0.5858 0.042 Uiso 1 1 calc R U . . .
 C43 C 1.0128(3) 0.28870(10) 0.74391(12) 0.0214(6) Uani 1 1 d . . . . .
 H43 H 1.0334 0.3219 0.7484 0.026 Uiso 1 1 calc R U . . .
 C44 C 1.1101(3) 0.25447(10) 0.76637(13) 0.0259(6) Uani 1 1 d . . . . .
 H44 H 1.1941 0.2647 0.7858 0.031 Uiso 1 1 calc R U . . .
 C45 C 1.0810(3) 0.20513(11) 0.75968(14) 0.0293(7) Uani 1 1 d . . . . .
 H45 H 1.1452 0.1817 0.7742 0.035 Uiso 1 1 calc R U . . .
 C46 C 0.9542(3) 0.19108(10) 0.73084(13) 0.0279(6) Uani 1 1 d . . . . .
 H46 H 0.9319 0.1581 0.7260 0.033 Uiso 1 1 calc R U . . .
 C47 C 0.8612(3) 0.22710(9) 0.70932(12) 0.0222(6) Uani 1 1 d . . . . .
 H47 H 0.7767 0.2175 0.6898 0.027 Uiso 1 1 calc R U . . .
 C1S C 1.4031(16) 0.0631(8) 0.5035(11) 0.097(6) Uani 0.481(4) 1 d D U P A -2
 H1SA H 1.3862 0.0886 0.4716 0.146 Uiso 0.481(4) 1 calc R U P A -2
 H1SB H 1.4726 0.0426 0.4956 0.146 Uiso 0.481(4) 1 calc R U P A -2
 H1SC H 1.4283 0.0775 0.5457 0.146 Uiso 0.481(4) 1 calc R U P A -2
 C2S C 1.2819(13) 0.0330(4) 0.5000(9) 0.048(3) Uani 0.481(4) 1 d D U P A -2
 H2SA H 1.2523 0.0201 0.4567 0.058 Uiso 0.481(4) 1 calc R U P A -2
 H2SB H 1.2997 0.0057 0.5299 0.058 Uiso 0.481(4) 1 calc R U P A -2
 O1S O 1.1862(6) 0.0633(2) 0.5160(3) 0.0580(17) Uani 0.481(4) 1 d D U P A -2
 C3S C 1.0642(8) 0.0397(4) 0.5109(5) 0.075(3) Uani 0.481(4) 1 d D U P A -2
 H3SA H 1.0723 0.0129 0.5416 0.090 Uiso 0.481(4) 1 calc R U P A -2
 H3SB H 1.0353 0.0263 0.4678 0.090 Uiso 0.481(4) 1 calc R U P A -2
 C4S C 0.9666(12) 0.0765(5) 0.5244(6) 0.134(6) Uani 0.481(4) 1 d D U P A -2
 H4SA H 0.9547 0.1018 0.4921 0.200 Uiso 0.481(4) 1 calc R U P A -2
 H4SB H 0.9982 0.0909 0.5662 0.200 Uiso 0.481(4) 1 calc R U P A -2
 H4SC H 0.8844 0.0605 0.5237 0.200 Uiso 0.481(4) 1 calc R U P A -2
 C5S C 0.9761(8) 0.1236(3) 0.8945(4) 0.060(2) Uani 0.495(5) 1 d D U P B -3
 H5SA H 0.9628 0.1529 0.8687 0.090 Uiso 0.495(5) 1 calc R U P B -3
 H5SB H 1.0287 0.1311 0.9362 0.090 Uiso 0.495(5) 1 calc R U P B -3
 H5SC H 0.8929 0.1110 0.8993 0.090 Uiso 0.495(5) 1 calc R U P B -3
 C6S C 1.0427(17) 0.0869(5) 0.8628(5) 0.056(4) Uani 0.495(5) 1 d D U P B -3
 H6SA H 1.1354 0.0947 0.8704 0.067 Uiso 0.495(5) 1 calc R U P B -3
 H6SB H 1.0337 0.0550 0.8816 0.067 Uiso 0.495(5) 1 calc R U P B -3
 O2S O 0.9924(6) 0.0848(2) 0.7967(3) 0.0550(17) Uani 0.495(5) 1 d D U P B -3
 C7S C 1.0351(16) 0.0499(5) 0.7623(6) 0.070(5) Uani 0.495(5) 1 d D U P B -3
 H7SA H 1.0176 0.0184 0.7801 0.084 Uiso 0.495(5) 1 calc R U P B -3
 H7SB H 1.1294 0.0531 0.7686 0.084 Uiso 0.495(5) 1 calc R U P B -3
 C8S C 0.9810(13) 0.0486(4) 0.6928(4) 0.042(3) Uani 0.495(5) 1 d D U P B -3
 H8SA H 1.0440 0.0616 0.6702 0.063 Uiso 0.495(5) 1 calc R U P B -3
 H8SB H 0.9027 0.0681 0.6832 0.063 Uiso 0.495(5) 1 calc R U P B -3
 H8SC H 0.9606 0.0154 0.6795 0.063 Uiso 0.495(5) 1 calc R U P B -3
 C9S C 1.0300(8) 0.0815(3) 0.6138(4) 0.056(2) Uani 0.505(5) 1 d D U P B -4
 H9SA H 0.9922 0.0661 0.5734 0.083 Uiso 0.505(5) 1 calc R U P B -4
 H9SB H 1.1236 0.0823 0.6192 0.083 Uiso 0.505(5) 1 calc R U P B -4
 H9SC H 0.9974 0.1144 0.6140 0.083 Uiso 0.505(5) 1 calc R U P B -4
 C10S C 0.9938(11) 0.0530(5) 0.6680(4) 0.044(3) Uani 0.505(5) 1 d D U P B -4
 H10A H 0.8993 0.0507 0.6615 0.052 Uiso 0.505(5) 1 calc R U P B -4
 H10B H 1.0291 0.0200 0.6688 0.052 Uiso 0.505(5) 1 calc R U P B -4
 O3S O 1.0447(5) 0.07675(17) 0.7272(3) 0.0420(14) Uani 0.505(5) 1 d D U P B -4
 C11S C 1.0181(14) 0.0511(4) 0.7811(6) 0.053(4) Uani 0.505(5) 1 d D U P B -4
 H11A H 1.0713 0.0217 0.7890 0.063 Uiso 0.505(5) 1 calc R U P B -4
 H11B H 0.9266 0.0416 0.7731 0.063 Uiso 0.505(5) 1 calc R U P B -4
 C12S C 1.0503(17) 0.0854(5) 0.8394(5) 0.065(4) Uani 0.505(5) 1 d D U P B -4
 H12A H 0.9752 0.1052 0.8411 0.098 Uiso 0.505(5) 1 calc R U P B -4
 H12B H 1.1225 0.1061 0.8354 0.098 Uiso 0.505(5) 1 calc R U P B -4
 H12C H 1.0735 0.0663 0.8782 0.098 Uiso 0.505(5) 1 calc R U P B -4
 C13S C 1.346(4) 0.0603(14) 0.5127(16) 0.085(9) Uani 0.269(4) 1 d . U P A -1
 H13A H 1.2539 0.0582 0.5114 0.127 Uiso 0.269(4) 1 calc R U P A -1
 H13B H 1.3904 0.0723 0.5542 0.127 Uiso 0.269(4) 1 calc R U P A -1
 H13C H 1.3611 0.0824 0.4797 0.127 Uiso 0.269(4) 1 calc R U P A -1
 C14S C 1.397(3) 0.0109(10) 0.5016(16) 0.054(6) Uani 0.269(4) 1 d . U P A -1
 H14D H 1.3823 -0.0117 0.5346 0.064 Uiso 0.269(4) 1 calc R U P A -1
 H14E H 1.3529 -0.0016 0.4599 0.064 Uiso 0.269(4) 1 calc R U P A -1
 O4S O 1.5375(11) 0.0151(5) 0.5038(5) 0.060(3) Uani 0.269(4) 1 d . U P A -1
 C15S C 1.596(4) -0.0313(12) 0.4932(14) 0.065(9) Uani 0.269(4) 1 d . U P A -1
 H15D H 1.5640 -0.0431 0.4496 0.078 Uiso 0.269(4) 1 calc R U P A -1
 H15E H 1.5801 -0.0560 0.5238 0.078 Uiso 0.269(4) 1 calc R U P A -1
 C16S C 1.748(3) -0.0156(15) 0.506(2) 0.115(14) Uani 0.269(4) 1 d . U P A -1
 H16D H 1.7547 0.0177 0.4922 0.172 Uiso 0.269(4) 1 calc R U P A -1
 H16E H 1.7934 -0.0368 0.4818 0.172 Uiso 0.269(4) 1 calc R U P A -1
 H16F H 1.7863 -0.0184 0.5510 0.172 Uiso 0.269(4) 1 calc R U P A -1


_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
 Fe1 Fe2 2.6501(5) . ?
 Fe1 Fe3 2.6306(5) . ?
 Fe1 N1 2.115(2) . ?
 Fe1 N2 1.966(2) . ?
 Fe1 N3 2.030(2) . ?
 Fe1 N4 2.134(2) . ?
 Fe2 Fe3 2.5422(6) . ?
 Fe2 N3 2.166(2) . ?
 Fe2 N4 2.120(2) . ?
 Fe2 N5 2.031(2) . ?
 Fe2 N7 2.155(2) . ?
 Fe3 N1 1.959(2) . ?
 Fe3 N5 2.053(2) . ?
 Fe3 N6 1.937(2) . ?
 Si1 N2 1.727(2) . ?
 Si1 C13 1.925(3) . ?
 Si1 C17 1.885(3) . ?
 Si1 C18 1.881(3) . ?
 Si2 N4 1.768(2) . ?
 Si2 C25 1.902(3) . ?
 Si2 C29 1.875(3) . ?
 Si2 C30 1.874(3) . ?
 Si3 N6 1.743(2) . ?
 Si3 C37 1.915(3) . ?
 Si3 C41 1.878(3) . ?
 Si3 C42 1.875(3) . ?
 N1 C1 1.505(3) . ?
 N1 C7 1.440(3) . ?
 N2 C12 1.398(3) . ?
 N3 C3 1.476(3) . ?
 N3 C19 1.410(3) . ?
 N4 C24 1.434(3) . ?
 N5 C5 1.495(3) . ?
 N5 C31 1.426(3) . ?
 N6 C36 1.411(3) . ?
 N7 C43 1.361(3) . ?
 N7 C47 1.351(3) . ?
 C1 H1 0.9800 . ?
 C1 C2 1.539(4) . ?
 C1 C6 1.535(4) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.545(4) . ?
 C3 H3 0.9800 . ?
 C3 C4 1.541(4) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.542(4) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.546(4) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 C8 1.394(4) . ?
 C7 C12 1.426(4) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.400(4) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.375(4) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.393(4) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.410(4) . ?
 C13 C14 1.552(4) . ?
 C13 C15 1.543(4) . ?
 C13 C16 1.536(5) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 C20 1.410(4) . ?
 C19 C24 1.438(4) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.395(4) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.374(4) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.402(4) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.404(4) . ?
 C25 C26 1.546(4) . ?
 C25 C27 1.542(4) . ?
 C25 C28 1.548(4) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C31 C32 1.401(4) . ?
 C31 C36 1.433(4) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.385(4) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.386(4) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.400(4) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.405(4) . ?
 C37 C38 1.551(4) . ?
 C37 C39 1.535(4) . ?
 C37 C40 1.537(4) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C40 H40A 0.9600 . ?
 C40 H40B 0.9600 . ?
 C40 H40C 0.9600 . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C43 H43 0.9300 . ?
 C43 C44 1.388(4) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.379(4) . ?
 C45 H45 0.9300 . ?
 C45 C46 1.391(4) . ?
 C46 H46 0.9300 . ?
 C46 C47 1.388(4) . ?
 C47 H47 0.9300 . ?
 C1S H1SA 0.9600 . ?
 C1S H1SB 0.9600 . ?
 C1S H1SC 0.9600 . ?
 C1S C2S 1.498(14) . ?
 C2S H2SA 0.9700 . ?
 C2S H2SB 0.9700 . ?
 C2S O1S 1.393(13) . ?
 O1S C3S 1.411(9) . ?
 C3S H3SA 0.9700 . ?
 C3S H3SB 0.9700 . ?
 C3S C4S 1.502(11) . ?
 C4S H4SA 0.9600 . ?
 C4S H4SB 0.9600 . ?
 C4S H4SC 0.9600 . ?
 C5S H5SA 0.9600 . ?
 C5S H5SB 0.9600 . ?
 C5S H5SC 0.9600 . ?
 C5S C6S 1.461(12) . ?
 C6S H6SA 0.9700 . ?
 C6S H6SB 0.9700 . ?
 C6S O2S 1.389(10) . ?
 O2S C7S 1.332(10) . ?
 C7S H7SA 0.9700 . ?
 C7S H7SB 0.9700 . ?
 C7S C8S 1.462(12) . ?
 C8S H8SA 0.9600 . ?
 C8S H8SB 0.9600 . ?
 C8S H8SC 0.9600 . ?
 C9S H9SA 0.9600 . ?
 C9S H9SB 0.9600 . ?
 C9S H9SC 0.9600 . ?
 C9S C10S 1.501(10) . ?
 C10S H10A 0.9700 . ?
 C10S H10B 0.9700 . ?
 C10S O3S 1.412(10) . ?
 O3S C11S 1.415(9) . ?
 C11S H11A 0.9700 . ?
 C11S H11B 0.9700 . ?
 C11S C12S 1.528(13) . ?
 C12S H12A 0.9600 . ?
 C12S H12B 0.9600 . ?
 C12S H12C 0.9600 . ?
 C13S H13A 0.9600 . ?
 C13S H13B 0.9600 . ?
 C13S H13C 0.9600 . ?
 C13S C14S 1.49(4) . ?
 C14S H14D 0.9700 . ?
 C14S H14E 0.9700 . ?
 C14S O4S 1.46(4) . ?
 O4S C15S 1.44(3) . ?
 C15S H15D 0.9700 . ?
 C15S H15E 0.9700 . ?
 C15S C16S 1.61(5) . ?
 C16S H16D 0.9600 . ?
 C16S H16E 0.9600 . ?
 C16S H16F 0.9600 . ?

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
 Fe3 Fe1 Fe2 57.553(14) . . ?
 N1 Fe1 Fe2 93.17(6) . . ?
 N1 Fe1 Fe3 47.23(6) . . ?
 N1 Fe1 N4 141.15(8) . . ?
 N2 Fe1 Fe2 166.52(7) . . ?
 N2 Fe1 Fe3 112.92(7) . . ?
 N2 Fe1 N1 84.71(9) . . ?
 N2 Fe1 N3 140.22(9) . . ?
 N2 Fe1 N4 125.81(8) . . ?
 N3 Fe1 Fe2 53.16(6) . . ?
 N3 Fe1 Fe3 94.34(6) . . ?
 N3 Fe1 N1 94.53(9) . . ?
 N3 Fe1 N4 76.88(8) . . ?
 N4 Fe1 Fe2 51.22(5) . . ?
 N4 Fe1 Fe3 95.09(6) . . ?
 Fe3 Fe2 Fe1 60.839(14) . . ?
 N3 Fe2 Fe1 48.59(6) . . ?
 N3 Fe2 Fe3 93.61(6) . . ?
 N4 Fe2 Fe1 51.69(5) . . ?
 N4 Fe2 Fe3 98.07(6) . . ?
 N4 Fe2 N3 74.34(8) . . ?
 N4 Fe2 N7 107.63(8) . . ?
 N5 Fe2 Fe1 98.61(6) . . ?
 N5 Fe2 Fe3 51.89(6) . . ?
 N5 Fe2 N3 95.02(8) . . ?
 N5 Fe2 N4 148.13(8) . . ?
 N5 Fe2 N7 103.81(8) . . ?
 N7 Fe2 Fe1 155.61(6) . . ?
 N7 Fe2 Fe3 142.57(6) . . ?
 N7 Fe2 N3 118.99(8) . . ?
 Fe2 Fe3 Fe1 61.607(14) . . ?
 N1 Fe3 Fe1 52.42(6) . . ?
 N1 Fe3 Fe2 100.50(7) . . ?
 N1 Fe3 N5 100.14(9) . . ?
 N5 Fe3 Fe1 98.67(6) . . ?
 N5 Fe3 Fe2 51.13(6) . . ?
 N6 Fe3 Fe1 147.26(6) . . ?
 N6 Fe3 Fe2 99.85(6) . . ?
 N6 Fe3 N1 158.29(9) . . ?
 N6 Fe3 N5 86.86(9) . . ?
 N2 Si1 C13 112.56(12) . . ?
 N2 Si1 C17 114.09(14) . . ?
 N2 Si1 C18 105.52(12) . . ?
 C17 Si1 C13 109.58(15) . . ?
 C18 Si1 C13 107.74(13) . . ?
 C18 Si1 C17 106.94(15) . . ?
 N4 Si2 C25 112.15(11) . . ?
 N4 Si2 C29 106.74(11) . . ?
 N4 Si2 C30 112.86(12) . . ?
 C29 Si2 C25 107.64(13) . . ?
 C30 Si2 C25 110.07(12) . . ?
 C30 Si2 C29 107.06(14) . . ?
 N6 Si3 C37 111.44(11) . . ?
 N6 Si3 C41 115.47(12) . . ?
 N6 Si3 C42 105.94(12) . . ?
 C41 Si3 C37 108.75(13) . . ?
 C42 Si3 C37 108.21(13) . . ?
 C42 Si3 C41 106.69(14) . . ?
 Fe3 N1 Fe1 80.35(7) . . ?
 C1 N1 Fe1 118.03(17) . . ?
 C1 N1 Fe3 117.40(16) . . ?
 C7 N1 Fe1 105.24(16) . . ?
 C7 N1 Fe3 113.53(16) . . ?
 C7 N1 C1 116.6(2) . . ?
 Si1 N2 Fe1 122.21(12) . . ?
 C12 N2 Fe1 109.82(16) . . ?
 C12 N2 Si1 126.79(18) . . ?
 Fe1 N3 Fe2 78.24(7) . . ?
 C3 N3 Fe1 123.25(17) . . ?
 C3 N3 Fe2 119.35(16) . . ?
 C19 N3 Fe1 110.95(16) . . ?
 C19 N3 Fe2 92.12(14) . . ?
 C19 N3 C3 120.7(2) . . ?
 Fe2 N4 Fe1 77.08(7) . . ?
 Si2 N4 Fe1 117.19(10) . . ?
 Si2 N4 Fe2 127.13(11) . . ?
 C24 N4 Fe1 105.49(15) . . ?
 C24 N4 Fe2 92.43(14) . . ?
 C24 N4 Si2 125.89(17) . . ?
 Fe2 N5 Fe3 76.99(7) . . ?
 C5 N5 Fe2 119.51(16) . . ?
 C5 N5 Fe3 118.69(16) . . ?
 C31 N5 Fe2 108.26(15) . . ?
 C31 N5 Fe3 107.40(15) . . ?
 C31 N5 C5 118.5(2) . . ?
 Si3 N6 Fe3 120.22(11) . . ?
 C36 N6 Fe3 110.38(16) . . ?
 C36 N6 Si3 125.88(17) . . ?
 C43 N7 Fe2 122.21(17) . . ?
 C47 N7 Fe2 120.29(17) . . ?
 C47 N7 C43 117.5(2) . . ?
 N1 C1 H1 107.0 . . ?
 N1 C1 C2 112.4(2) . . ?
 N1 C1 C6 114.1(2) . . ?
 C2 C1 H1 107.0 . . ?
 C6 C1 H1 107.0 . . ?
 C6 C1 C2 109.1(2) . . ?
 C1 C2 H2A 108.7 . . ?
 C1 C2 H2B 108.7 . . ?
 C1 C2 C3 114.3(2) . . ?
 H2A C2 H2B 107.6 . . ?
 C3 C2 H2A 108.7 . . ?
 C3 C2 H2B 108.7 . . ?
 N3 C3 C2 110.3(2) . . ?
 N3 C3 H3 108.2 . . ?
 N3 C3 C4 111.4(2) . . ?
 C2 C3 H3 108.2 . . ?
 C4 C3 C2 110.6(2) . . ?
 C4 C3 H3 108.2 . . ?
 C3 C4 H4A 108.7 . . ?
 C3 C4 H4B 108.7 . . ?
 C3 C4 C5 114.1(2) . . ?
 H4A C4 H4B 107.6 . . ?
 C5 C4 H4A 108.7 . . ?
 C5 C4 H4B 108.7 . . ?
 N5 C5 C4 114.0(2) . . ?
 N5 C5 H5 107.5 . . ?
 N5 C5 C6 110.0(2) . . ?
 C4 C5 H5 107.5 . . ?
 C4 C5 C6 110.1(2) . . ?
 C6 C5 H5 107.5 . . ?
 C1 C6 C5 114.3(2) . . ?
 C1 C6 H6A 108.7 . . ?
 C1 C6 H6B 108.7 . . ?
 C5 C6 H6A 108.7 . . ?
 C5 C6 H6B 108.7 . . ?
 H6A C6 H6B 107.6 . . ?
 C8 C7 N1 122.5(2) . . ?
 C8 C7 C12 120.4(2) . . ?
 C12 C7 N1 117.1(2) . . ?
 C7 C8 H8 119.6 . . ?
 C7 C8 C9 120.8(3) . . ?
 C9 C8 H8 119.6 . . ?
 C8 C9 H9 120.3 . . ?
 C10 C9 C8 119.5(3) . . ?
 C10 C9 H9 120.3 . . ?
 C9 C10 H10 119.7 . . ?
 C9 C10 C11 120.6(3) . . ?
 C11 C10 H10 119.7 . . ?
 C10 C11 H11 119.1 . . ?
 C10 C11 C12 121.7(3) . . ?
 C12 C11 H11 119.1 . . ?
 N2 C12 C7 118.5(2) . . ?
 N2 C12 C11 124.6(2) . . ?
 C11 C12 C7 116.9(2) . . ?
 C14 C13 Si1 108.3(2) . . ?
 C15 C13 Si1 113.6(2) . . ?
 C15 C13 C14 107.9(3) . . ?
 C16 C13 Si1 109.6(2) . . ?
 C16 C13 C14 109.0(3) . . ?
 C16 C13 C15 108.3(3) . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 Si1 C17 H17A 109.5 . . ?
 Si1 C17 H17B 109.5 . . ?
 Si1 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 Si1 C18 H18A 109.5 . . ?
 Si1 C18 H18B 109.5 . . ?
 Si1 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N3 C19 C20 127.5(2) . . ?
 N3 C19 C24 112.8(2) . . ?
 C20 C19 C24 119.7(2) . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 C19 120.0(3) . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 119.8 . . ?
 C22 C21 C20 120.5(3) . . ?
 C22 C21 H21 119.8 . . ?
 C21 C22 H22 119.5 . . ?
 C21 C22 C23 121.0(3) . . ?
 C23 C22 H22 119.5 . . ?
 C22 C23 H23 119.8 . . ?
 C22 C23 C24 120.4(3) . . ?
 C24 C23 H23 119.8 . . ?
 N4 C24 C19 115.0(2) . . ?
 C23 C24 N4 126.5(2) . . ?
 C23 C24 C19 118.4(2) . . ?
 C26 C25 Si2 110.55(19) . . ?
 C26 C25 C28 107.6(2) . . ?
 C27 C25 Si2 112.03(18) . . ?
 C27 C25 C26 107.8(2) . . ?
 C27 C25 C28 109.4(2) . . ?
 C28 C25 Si2 109.37(17) . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C25 C28 H28A 109.5 . . ?
 C25 C28 H28B 109.5 . . ?
 C25 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 Si2 C29 H29A 109.5 . . ?
 Si2 C29 H29B 109.5 . . ?
 Si2 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 Si2 C30 H30A 109.5 . . ?
 Si2 C30 H30B 109.5 . . ?
 Si2 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 N5 C31 C36 116.4(2) . . ?
 C32 C31 N5 123.2(2) . . ?
 C32 C31 C36 120.2(2) . . ?
 C31 C32 H32 119.4 . . ?
 C33 C32 C31 121.1(3) . . ?
 C33 C32 H32 119.4 . . ?
 C32 C33 H33 120.3 . . ?
 C32 C33 C34 119.4(3) . . ?
 C34 C33 H33 120.3 . . ?
 C33 C34 H34 119.7 . . ?
 C33 C34 C35 120.6(3) . . ?
 C35 C34 H34 119.7 . . ?
 C34 C35 H35 119.3 . . ?
 C34 C35 C36 121.4(3) . . ?
 C36 C35 H35 119.3 . . ?
 N6 C36 C31 118.3(2) . . ?
 C35 C36 N6 124.6(2) . . ?
 C35 C36 C31 117.1(2) . . ?
 C38 C37 Si3 109.97(19) . . ?
 C39 C37 Si3 109.15(19) . . ?
 C39 C37 C38 108.5(3) . . ?
 C39 C37 C40 109.2(2) . . ?
 C40 C37 Si3 111.9(2) . . ?
 C40 C37 C38 108.0(3) . . ?
 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 . . ?
 C37 C40 H40A 109.5 . . ?
 C37 C40 H40B 109.5 . . ?
 C37 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 Si3 C41 H41A 109.5 . . ?
 Si3 C41 H41B 109.5 . . ?
 Si3 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 Si3 C42 H42A 109.5 . . ?
 Si3 C42 H42B 109.5 . . ?
 Si3 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 N7 C43 H43 118.8 . . ?
 N7 C43 C44 122.5(3) . . ?
 C44 C43 H43 118.8 . . ?
 C43 C44 H44 120.3 . . ?
 C45 C44 C43 119.4(3) . . ?
 C45 C44 H44 120.3 . . ?
 C44 C45 H45 120.6 . . ?
 C44 C45 C46 118.8(3) . . ?
 C46 C45 H45 120.6 . . ?
 C45 C46 H46 120.5 . . ?
 C47 C46 C45 119.0(3) . . ?
 C47 C46 H46 120.5 . . ?
 N7 C47 C46 122.8(3) . . ?
 N7 C47 H47 118.6 . . ?
 C46 C47 H47 118.6 . . ?
 H1SA C1S H1SB 109.5 . . ?
 H1SA C1S H1SC 109.5 . . ?
 H1SB C1S H1SC 109.5 . . ?
 C2S C1S H1SA 109.5 . . ?
 C2S C1S H1SB 109.5 . . ?
 C2S C1S H1SC 109.5 . . ?
 C1S C2S H2SA 110.1 . . ?
 C1S C2S H2SB 110.1 . . ?
 H2SA C2S H2SB 108.5 . . ?
 O1S C2S C1S 107.8(12) . . ?
 O1S C2S H2SA 110.1 . . ?
 O1S C2S H2SB 110.1 . . ?
 C2S O1S C3S 113.2(7) . . ?
 O1S C3S H3SA 110.0 . . ?
 O1S C3S H3SB 110.0 . . ?
 O1S C3S C4S 108.6(9) . . ?
 H3SA C3S H3SB 108.4 . . ?
 C4S C3S H3SA 110.0 . . ?
 C4S C3S H3SB 110.0 . . ?
 C3S C4S H4SA 109.5 . . ?
 C3S C4S H4SB 109.5 . . ?
 C3S C4S H4SC 109.5 . . ?
 H4SA C4S H4SB 109.5 . . ?
 H4SA C4S H4SC 109.5 . . ?
 H4SB C4S H4SC 109.5 . . ?
 H5SA C5S H5SB 109.5 . . ?
 H5SA C5S H5SC 109.5 . . ?
 H5SB C5S H5SC 109.5 . . ?
 C6S C5S H5SA 109.5 . . ?
 C6S C5S H5SB 109.5 . . ?
 C6S C5S H5SC 109.5 . . ?
 C5S C6S H6SA 109.2 . . ?
 C5S C6S H6SB 109.2 . . ?
 H6SA C6S H6SB 107.9 . . ?
 O2S C6S C5S 112.1(10) . . ?
 O2S C6S H6SA 109.2 . . ?
 O2S C6S H6SB 109.2 . . ?
 C7S O2S C6S 118.8(8) . . ?
 O2S C7S H7SA 107.9 . . ?
 O2S C7S H7SB 107.9 . . ?
 O2S C7S C8S 117.7(10) . . ?
 H7SA C7S H7SB 107.2 . . ?
 C8S C7S H7SA 107.9 . . ?
 C8S C7S H7SB 107.9 . . ?
 C7S C8S H8SA 109.5 . . ?
 C7S C8S H8SB 109.5 . . ?
 C7S C8S H8SC 109.5 . . ?
 H8SA C8S H8SB 109.5 . . ?
 H8SA C8S H8SC 109.5 . . ?
 H8SB C8S H8SC 109.5 . . ?
 H9SA C9S H9SB 109.5 . . ?
 H9SA C9S H9SC 109.5 . . ?
 H9SB C9S H9SC 109.5 . . ?
 C10S C9S H9SA 109.5 . . ?
 C10S C9S H9SB 109.5 . . ?
 C10S C9S H9SC 109.5 . . ?
 C9S C10S H10A 109.8 . . ?
 C9S C10S H10B 109.8 . . ?
 H10A C10S H10B 108.2 . . ?
 O3S C10S C9S 109.5(8) . . ?
 O3S C10S H10A 109.8 . . ?
 O3S C10S H10B 109.8 . . ?
 C10S O3S C11S 112.9(7) . . ?
 O3S C11S H11A 110.2 . . ?
 O3S C11S H11B 110.2 . . ?
 O3S C11S C12S 107.6(8) . . ?
 H11A C11S H11B 108.5 . . ?
 C12S C11S H11A 110.2 . . ?
 C12S C11S H11B 110.2 . . ?
 C11S C12S H12A 109.5 . . ?
 C11S C12S H12B 109.5 . . ?
 C11S C12S H12C 109.5 . . ?
 H12A C12S H12B 109.5 . . ?
 H12A C12S H12C 109.5 . . ?
 H12B C12S H12C 109.5 . . ?
 H13A C13S H13B 109.5 . . ?
 H13A C13S H13C 109.5 . . ?
 H13B C13S H13C 109.5 . . ?
 C14S C13S H13A 109.5 . . ?
 C14S C13S H13B 109.5 . . ?
 C14S C13S H13C 109.5 . . ?
 C13S C14S H14D 110.0 . . ?
 C13S C14S H14E 110.0 . . ?
 H14D C14S H14E 108.4 . . ?
 O4S C14S C13S 108(3) . . ?
 O4S C14S H14D 110.0 . . ?
 O4S C14S H14E 110.0 . . ?
 C15S O4S C14S 112.2(19) . . ?
 O4S C15S H15D 111.8 . . ?
 O4S C15S H15E 111.8 . . ?
 O4S C15S C16S 100(3) . . ?
 H15D C15S H15E 109.5 . . ?
 C16S C15S H15D 111.8 . . ?
 C16S C15S H15E 111.8 . . ?
 C15S C16S H16D 109.5 . . ?
 C15S C16S H16E 109.5 . . ?
 C15S C16S H16F 109.5 . . ?
 H16D C16S H16E 109.5 . . ?
 H16D C16S H16F 109.5 . . ?
 H16E C16S H16F 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
 Fe1 N1 C1 C2 -16.3(3) . . . . ?
 Fe1 N1 C1 C6 108.6(2) . . . . ?
 Fe1 N1 C7 C8 -167.1(2) . . . . ?
 Fe1 N1 C7 C12 10.4(3) . . . . ?
 Fe1 N2 C12 C7 -19.4(3) . . . . ?
 Fe1 N2 C12 C11 159.7(2) . . . . ?
 Fe1 N3 C3 C2 12.2(3) . . . . ?
 Fe1 N3 C3 C4 -111.0(2) . . . . ?
 Fe1 N3 C19 C20 -152.7(2) . . . . ?
 Fe1 N3 C19 C24 30.0(2) . . . . ?
 Fe1 N4 C24 C19 -31.1(2) . . . . ?
 Fe1 N4 C24 C23 153.2(2) . . . . ?
 Fe2 N3 C3 C2 107.3(2) . . . . ?
 Fe2 N3 C3 C4 -15.9(3) . . . . ?
 Fe2 N3 C19 C20 129.1(2) . . . . ?
 Fe2 N3 C19 C24 -48.2(2) . . . . ?
 Fe2 N4 C24 C19 46.2(2) . . . . ?
 Fe2 N4 C24 C23 -129.6(2) . . . . ?
 Fe2 N5 C5 C4 14.0(3) . . . . ?
 Fe2 N5 C5 C6 -110.2(2) . . . . ?
 Fe2 N5 C31 C32 -97.7(2) . . . . ?
 Fe2 N5 C31 C36 77.2(2) . . . . ?
 Fe2 N7 C43 C44 177.82(19) . . . . ?
 Fe2 N7 C47 C46 -177.8(2) . . . . ?
 Fe3 N1 C1 C2 -109.9(2) . . . . ?
 Fe3 N1 C1 C6 15.0(3) . . . . ?
 Fe3 N1 C7 C8 -81.2(3) . . . . ?
 Fe3 N1 C7 C12 96.4(2) . . . . ?
 Fe3 N5 C5 C4 104.9(2) . . . . ?
 Fe3 N5 C5 C6 -19.4(3) . . . . ?
 Fe3 N5 C31 C32 -179.4(2) . . . . ?
 Fe3 N5 C31 C36 -4.5(2) . . . . ?
 Fe3 N6 C36 C31 -8.3(3) . . . . ?
 Fe3 N6 C36 C35 171.2(2) . . . . ?
 Si1 N2 C12 C7 148.2(2) . . . . ?
 Si1 N2 C12 C11 -32.6(4) . . . . ?
 Si2 N4 C24 C19 -172.86(17) . . . . ?
 Si2 N4 C24 C23 11.3(4) . . . . ?
 Si3 N6 C36 C31 150.35(19) . . . . ?
 Si3 N6 C36 C35 -30.1(3) . . . . ?
 N1 C1 C2 C3 73.6(3) . . . . ?
 N1 C1 C6 C5 -72.0(3) . . . . ?
 N1 C7 C8 C9 175.6(2) . . . . ?
 N1 C7 C12 N2 5.3(3) . . . . ?
 N1 C7 C12 C11 -173.9(2) . . . . ?
 N3 C3 C4 C5 71.9(3) . . . . ?
 N3 C19 C20 C21 -179.2(2) . . . . ?
 N3 C19 C24 N4 2.5(3) . . . . ?
 N3 C19 C24 C23 178.7(2) . . . . ?
 N5 C5 C6 C1 72.6(3) . . . . ?
 N5 C31 C32 C33 173.0(2) . . . . ?
 N5 C31 C36 N6 8.8(3) . . . . ?
 N5 C31 C36 C35 -170.7(2) . . . . ?
 N7 C43 C44 C45 0.3(4) . . . . ?
 C1 N1 C7 C8 60.0(3) . . . . ?
 C1 N1 C7 C12 -122.5(2) . . . . ?
 C1 C2 C3 N3 -71.0(3) . . . . ?
 C1 C2 C3 C4 52.7(3) . . . . ?
 C2 C1 C6 C5 54.6(3) . . . . ?
 C2 C3 C4 C5 -51.1(3) . . . . ?
 C3 N3 C19 C20 2.8(4) . . . . ?
 C3 N3 C19 C24 -174.6(2) . . . . ?
 C3 C4 C5 N5 -72.7(3) . . . . ?
 C3 C4 C5 C6 51.5(3) . . . . ?
 C4 C5 C6 C1 -53.8(3) . . . . ?
 C5 N5 C31 C32 42.6(3) . . . . ?
 C5 N5 C31 C36 -142.5(2) . . . . ?
 C6 C1 C2 C3 -54.0(3) . . . . ?
 C7 N1 C1 C2 110.5(3) . . . . ?
 C7 N1 C1 C6 -124.6(2) . . . . ?
 C7 C8 C9 C10 -0.7(4) . . . . ?
 C8 C7 C12 N2 -177.1(2) . . . . ?
 C8 C7 C12 C11 3.6(4) . . . . ?
 C8 C9 C10 C11 1.3(4) . . . . ?
 C9 C10 C11 C12 0.7(4) . . . . ?
 C10 C11 C12 N2 177.7(2) . . . . ?
 C10 C11 C12 C7 -3.1(4) . . . . ?
 C12 C7 C8 C9 -1.8(4) . . . . ?
 C13 Si1 N2 Fe1 116.02(15) . . . . ?
 C13 Si1 N2 C12 -50.3(3) . . . . ?
 C17 Si1 N2 Fe1 -118.31(16) . . . . ?
 C17 Si1 N2 C12 75.4(3) . . . . ?
 C18 Si1 N2 Fe1 -1.23(18) . . . . ?
 C18 Si1 N2 C12 -167.5(2) . . . . ?
 C19 N3 C3 C2 -140.2(2) . . . . ?
 C19 N3 C3 C4 96.6(3) . . . . ?
 C19 C20 C21 C22 1.2(4) . . . . ?
 C20 C19 C24 N4 -175.1(2) . . . . ?
 C20 C19 C24 C23 1.1(4) . . . . ?
 C20 C21 C22 C23 0.6(5) . . . . ?
 C21 C22 C23 C24 -1.5(4) . . . . ?
 C22 C23 C24 N4 176.3(2) . . . . ?
 C22 C23 C24 C19 0.7(4) . . . . ?
 C24 C19 C20 C21 -2.1(4) . . . . ?
 C25 Si2 N4 Fe1 134.94(11) . . . . ?
 C25 Si2 N4 Fe2 40.71(17) . . . . ?
 C25 Si2 N4 C24 -87.1(2) . . . . ?
 C29 Si2 N4 Fe1 17.28(15) . . . . ?
 C29 Si2 N4 Fe2 -76.94(16) . . . . ?
 C29 Si2 N4 C24 155.2(2) . . . . ?
 C30 Si2 N4 Fe1 -100.05(14) . . . . ?
 C30 Si2 N4 Fe2 165.72(14) . . . . ?
 C30 Si2 N4 C24 37.9(2) . . . . ?
 C31 N5 C5 C4 -121.9(2) . . . . ?
 C31 N5 C5 C6 113.9(2) . . . . ?
 C31 C32 C33 C34 -1.7(4) . . . . ?
 C32 C31 C36 N6 -176.1(2) . . . . ?
 C32 C31 C36 C35 4.3(4) . . . . ?
 C32 C33 C34 C35 2.3(4) . . . . ?
 C33 C34 C35 C36 0.5(4) . . . . ?
 C34 C35 C36 N6 176.7(2) . . . . ?
 C34 C35 C36 C31 -3.7(4) . . . . ?
 C36 C31 C32 C33 -1.6(4) . . . . ?
 C37 Si3 N6 Fe3 95.22(15) . . . . ?
 C37 Si3 N6 C36 -61.5(2) . . . . ?
 C41 Si3 N6 Fe3 -140.07(14) . . . . ?
 C41 Si3 N6 C36 63.2(2) . . . . ?
 C42 Si3 N6 Fe3 -22.24(16) . . . . ?
 C42 Si3 N6 C36 -179.0(2) . . . . ?
 C43 N7 C47 C46 0.3(4) . . . . ?
 C43 C44 C45 C46 -0.4(4) . . . . ?
 C44 C45 C46 C47 0.5(4) . . . . ?
 C45 C46 C47 N7 -0.4(4) . . . . ?
 C47 N7 C43 C44 -0.2(4) . . . . ?
 C1S C2S O1S C3S 176.6(12) . . . . ?
 C2S O1S C3S C4S -175.9(11) . . . . ?
 C5S C6S O2S C7S -173.7(12) . . . . ?
 C6S O2S C7S C8S -179.8(13) . . . . ?
 C9S C10S O3S C11S -178.1(9) . . . . ?
 C10S O3S C11S C12S -167.7(11) . . . . ?
 C13S C14S O4S C15S -179.8(16) . . . . ?
 C14S O4S C15S C16S -174.4(19) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
data_4
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C54 H94.963 Fe2 N6 Na2 O3 Si3'
_chemical_formula_sum              'C54 H94.96 Fe2 N6 Na2 O3 Si3'
_chemical_formula_weight           1118.27
_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' 0.0033 0.0016 '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' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 '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                     11.040(2)
_cell_length_b                     14.175(3)
_cell_length_c                     21.290(5)
_cell_angle_alpha                  106.479(4)
_cell_angle_beta                   93.058(4)
_cell_angle_gamma                  106.770(4)
_cell_volume                       3025.6(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6644
_cell_measurement_temperature      100
_cell_measurement_theta_max        25.627
_cell_measurement_theta_min        2.321
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.597
_exptl_absorpt_correction_T_max    0.7453
_exptl_absorpt_correction_T_min    0.6964
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0457 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9344.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.227
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               1202
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0370
_diffrn_reflns_av_unetI/netI       0.0551
_diffrn_reflns_Laue_measured_fraction_full  0.988
_diffrn_reflns_Laue_measured_fraction_max  0.975
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              25978
_diffrn_reflns_point_group_measured_fraction_full  0.988
_diffrn_reflns_point_group_measured_fraction_max  0.975
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.709
_diffrn_reflns_theta_min           1.580
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   8
_diffrn_measured_fraction_theta_full  0.988
_diffrn_measured_fraction_theta_max  0.975
_diffrn_measurement_device_type    'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'sealed tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8448
_reflns_number_total               11243
_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         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         'APEX v2016.1.0 (Bruker, 2016)'
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           0.750
_refine_diff_density_min           -0.322
_refine_diff_density_rms           0.057
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       728
_refine_ls_number_reflns           11243
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0617
_refine_ls_R_factor_gt             0.0396
_refine_ls_restrained_S_all        1.015
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0386P)²+0.9819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0846
_refine_ls_wR_factor_ref           0.0926
_refine_special_details
;
Refinement of all F² against ALL reflections. THe weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C18)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C15) = Uanis(C15A)
Uanis(Si3) = Uanis(Si3A)
Uanis(C39) = Uanis(C39A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C42A)
Uanis(C42) = Uanis(C41A)
Uanis(C38) = Uanis(C37A)
Uanis(C37) = Uanis(C38A)
Uanis(O1) = Uanis(O1A)
Uanis(C45) = Uanis(C45A)
Uanis(C44) = Uanis(C44A)
Uanis(C43) = Uanis(C43A)
Uanis(C46) = Uanis(C46A)
Uanis(O3) = Uanis(O3A)
Uanis(C53) = Uanis(C58)
Uanis(C52) = Uanis(C55)
Uanis(C51) = Uanis(C56)
Uanis(C54) = Uanis(C57)
2. Same fragment restrains
{C15, C16, C17, C18A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C15A, C17A, C16A, C18}
3. Others
 Sof(C15A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C15)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=FVAR(1)
 Sof(Si3A)=Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=1-FVAR(2)
 Sof(Si3)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(O1A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C44A)=Sof(H44C)=Sof(C43A)=
 Sof(H43D)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(O1)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(3)
 Sof(O3A)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=1-FVAR(4)
 Sof(O3)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C1(H1), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B), C48(H48A,H48B), C52(H52A,H52B), C53(H53A,H53B),
 C45(H45A,H45B), C44(H44A,H44B), C2(H2A,H2B), C49(H49A,H49B), C45A(H45C,H45D),
 C58(H58A,H58B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C36(H36), C12(H12), C22(H22), C33(H33), C11(H11),
 C34(H34), C9(H9), C35(H35), C23(H23), C10(H10), C44A(H44C)
4.d Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C16A(H16A,H16B,H16C), C18(H18A,H18B,H18C), C37(H37A,
 H37B,H37C), C42(H42A,H42B,H42C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C),
 C38(H38A,H38B,H38C), C50(H50A,H50B,H50C), C16(H16D,H16E,H16F), C17(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C14(H14A,H14B,H14C), C51(H51A,H51B,H51C),
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C40A(H40D,H40E,H40F),
 C42A(H42D,H42E,H42F), C41A(H41D,H41E,H41F), C37A(H37D,H37E,H37F), C38A(H38D,
 H38E,H38F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C46A(H46D,H46E,H46F)
4.e :
 C43A(H43D)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Fe1 Fe 0.32415(3) 0.23615(2) 0.74556(2) 0.01734(9) Uani 1 1 d . . . . .
 Fe2 Fe 0.32283(3) 0.44545(3) 0.77443(2) 0.01711(9) Uani 1 1 d . . . . .
 Si3A Si 0.2721(5) 0.4799(3) 0.6161(2) 0.0207(2) Uani 0.193(2) 1 d . . P A 2
 Si2 Si 0.15859(6) 0.59404(5) 0.84372(3) 0.01887(15) Uani 1 1 d . . . . .
 Si1 Si 0.17703(7) 0.02933(6) 0.63219(4) 0.03062(19) Uani 1 1 d . . . . .
 Si3 Si 0.22652(11) 0.46691(7) 0.63406(5) 0.0207(2) Uani 0.807(2) 1 d . . P A 1
 Na2 Na 0.57131(10) 0.77803(7) 0.80339(5) 0.0280(2) Uani 1 1 d . . . . .
 Na1 Na 0.49412(10) 0.35857(8) 0.67180(5) 0.0296(2) Uani 1 1 d . . . . .
 O3 O 0.7200(3) 0.86341(19) 0.90523(12) 0.0310(7) Uani 0.859(3) 1 d . . P B 1
 O1 O 0.5787(3) 0.3162(2) 0.57380(14) 0.0296(7) Uani 0.748(3) 1 d . . P C 1
 O2 O 0.56637(17) 0.93167(13) 0.78822(8) 0.0283(4) Uani 1 1 d . . . . .
 N3 N 0.30822(17) 0.33533(14) 0.82727(9) 0.0169(4) Uani 1 1 d . . . . .
 N6 N 0.35924(18) 0.48630(14) 0.69029(9) 0.0201(4) Uani 1 1 d . . . . .
 N4 N 0.17988(17) 0.47459(14) 0.82125(9) 0.0181(4) Uani 1 1 d . . . . .
 N2 N 0.31955(18) 0.12749(15) 0.66467(10) 0.0236(5) Uani 1 1 d . . . . .
 N1 N 0.50730(18) 0.26119(15) 0.75764(10) 0.0219(5) Uani 1 1 d . . . . .
 N5 N 0.51362(17) 0.50053(14) 0.79455(9) 0.0165(4) Uani 1 1 d . . . . .
 C15A C 0.153(3) -0.088(2) 0.6641(14) 0.0411(11) Uani 0.191(10) 1 d D . P D 2
 C17A C 0.249(2) -0.140(2) 0.6296(16) 0.066(2) Uani 0.191(10) 1 d D . P D 2
 H17A H 0.221211 -0.167958 0.582698 0.099 Uiso 0.191(10) 1 calc R U P D 2
 H17B H 0.253702 -0.194915 0.646762 0.099 Uiso 0.191(10) 1 calc R U P D 2
 H17C H 0.332674 -0.089236 0.638124 0.099 Uiso 0.191(10) 1 calc R U P D 2
 C16A C 0.032(3) -0.180(2) 0.6576(19) 0.0598(19) Uani 0.191(10) 1 d D . P D 2
 H16A H -0.042699 -0.159189 0.653439 0.090 Uiso 0.191(10) 1 calc R U P D 2
 H16B H 0.034721 -0.202063 0.696162 0.090 Uiso 0.191(10) 1 calc R U P D 2
 H16C H 0.028434 -0.236483 0.618963 0.090 Uiso 0.191(10) 1 calc R U P D 2
 C18 C 0.203(3) -0.0329(15) 0.7380(11) 0.0487(13) Uani 0.191(10) 1 d D . P D 2
 H18A H 0.294743 -0.004425 0.744061 0.073 Uiso 0.191(10) 1 calc R U P D 2
 H18B H 0.179204 -0.081782 0.761996 0.073 Uiso 0.191(10) 1 calc R U P D 2
 H18C H 0.167278 0.021998 0.754169 0.073 Uiso 0.191(10) 1 calc R U P D 2
 C5 C 0.5880(2) 0.50147(17) 0.85344(11) 0.0170(5) Uani 1 1 d . . . . .
 H5 H 0.648676 0.571489 0.873313 0.020 Uiso 1 1 calc R U . . .
 C32 C 0.4815(2) 0.55931(18) 0.70299(11) 0.0193(5) Uani 1 1 d . . . . .
 C31 C 0.5678(2) 0.56402(17) 0.75939(11) 0.0173(5) Uani 1 1 d . . . . .
 C7 C 0.5466(2) 0.19731(17) 0.70642(12) 0.0181(5) Uani 1 1 d . . . . .
 C6 C 0.6652(2) 0.42496(17) 0.83879(12) 0.0190(5) Uani 1 1 d . . . . .
 H6A H 0.709405 0.433062 0.801548 0.023 Uiso 1 1 calc R U . . .
 H6B H 0.729683 0.443571 0.876822 0.023 Uiso 1 1 calc R U . . .
 C8 C 0.4445(2) 0.12431(18) 0.65611(12) 0.0222(6) Uani 1 1 d . . . . .
 C21 C -0.0062(2) 0.20797(19) 0.87273(12) 0.0254(6) Uani 1 1 d . . . . .
 H21 H -0.044743 0.151094 0.886435 0.030 Uiso 1 1 calc R U . . .
 C20 C 0.1205(2) 0.23000(18) 0.86208(12) 0.0224(6) Uani 1 1 d . . . . .
 H20 H 0.165930 0.186223 0.867566 0.027 Uiso 1 1 calc R U . . .
 C19 C 0.1807(2) 0.31639(17) 0.84336(11) 0.0182(5) Uani 1 1 d . . . . .
 C36 C 0.6949(2) 0.63058(18) 0.77141(12) 0.0203(5) Uani 1 1 d . . . . .
 H36 H 0.750948 0.632212 0.806182 0.024 Uiso 1 1 calc R U . . .
 C24 C 0.1135(2) 0.38627(17) 0.83662(11) 0.0180(5) Uani 1 1 d . . . . .
 C12 C 0.6729(2) 0.20070(18) 0.69973(13) 0.0219(6) Uani 1 1 d . . . . .
 H12 H 0.739194 0.248372 0.732176 0.026 Uiso 1 1 calc R U . . .
 C1 C 0.5860(2) 0.31007(18) 0.82303(12) 0.0201(5) Uani 1 1 d . . . . .
 H1 H 0.645853 0.271519 0.825736 0.024 Uiso 1 1 calc R U . . .
 C4 C 0.4982(2) 0.47891(17) 0.90372(11) 0.0186(5) Uani 1 1 d . . . . .
 H4A H 0.549403 0.496756 0.946380 0.022 Uiso 1 1 calc R U . . .
 H4B H 0.444761 0.523402 0.908552 0.022 Uiso 1 1 calc R U . . .
 C22 C -0.0742(2) 0.27150(19) 0.86272(12) 0.0252(6) Uani 1 1 d . . . . .
 H22 H -0.160003 0.255903 0.868217 0.030 Uiso 1 1 calc R U . . .
 C33 C 0.5291(2) 0.62681(18) 0.66717(12) 0.0246(6) Uani 1 1 d . . . . .
 H33 H 0.474684 0.627916 0.632702 0.029 Uiso 1 1 calc R U . . .
 C11 C 0.7004(2) 0.1336(2) 0.64509(13) 0.0271(6) Uani 1 1 d . . . . .
 H11 H 0.784964 0.137781 0.640652 0.033 Uiso 1 1 calc R U . . .
 C34 C 0.6555(3) 0.69305(19) 0.68088(13) 0.0270(6) Uani 1 1 d . . . . .
 H34 H 0.683716 0.736341 0.655377 0.032 Uiso 1 1 calc R U . . .
 C27 C 0.1415(2) 0.64561(18) 0.93505(12) 0.0231(6) Uani 1 1 d . . . . .
 C9 C 0.4763(3) 0.0562(2) 0.60324(13) 0.0324(7) Uani 1 1 d . . . . .
 H9 H 0.411353 0.006367 0.570960 0.039 Uiso 1 1 calc R U . . .
 C37 C 0.2024(9) 0.5931(7) 0.6367(3) 0.0281(13) Uani 0.807(2) 1 d . . P A 1
 H37A H 0.221890 0.638350 0.681575 0.042 Uiso 0.807(2) 1 calc R U P A 1
 H37B H 0.115000 0.581046 0.619794 0.042 Uiso 0.807(2) 1 calc R U P A 1
 H37C H 0.257801 0.624816 0.610016 0.042 Uiso 0.807(2) 1 calc R U P A 1
 C42 C 0.3562(5) 0.4462(3) 0.5204(2) 0.0339(11) Uani 0.807(2) 1 d . . P A 1
 H42A H 0.365562 0.517600 0.525731 0.051 Uiso 0.807(2) 1 calc R U P A 1
 H42B H 0.353484 0.409941 0.474551 0.051 Uiso 0.807(2) 1 calc R U P A 1
 H42C H 0.427372 0.442022 0.546179 0.051 Uiso 0.807(2) 1 calc R U P A 1
 C13 C 0.0476(2) 0.0897(2) 0.65028(15) 0.0369(7) Uani 1 1 d . . . . .
 H13A H 0.055933 0.122354 0.697139 0.055 Uiso 1 1 calc R U . . .
 H13B H -0.034308 0.037028 0.635108 0.055 Uiso 1 1 calc R U . . .
 H13C H 0.054737 0.140626 0.627888 0.055 Uiso 1 1 calc R U . . .
 C30 C 0.1856(3) 0.76518(19) 0.95760(14) 0.0342(7) Uani 1 1 d . . . . .
 H30A H 0.275452 0.791016 0.955740 0.051 Uiso 1 1 calc R U . . .
 H30B H 0.169961 0.790745 1.002207 0.051 Uiso 1 1 calc R U . . .
 H30C H 0.139018 0.788226 0.928911 0.051 Uiso 1 1 calc R U . . .
 C48 C 0.5682(3) 1.0290(2) 0.83296(15) 0.0401(7) Uani 1 1 d . . . . .
 H48A H 0.523650 1.062859 0.810517 0.048 Uiso 1 1 calc R U . . .
 H48B H 0.655746 1.073964 0.848435 0.048 Uiso 1 1 calc R U . . .
 C38 C 0.0817(4) 0.3838(2) 0.6577(2) 0.0245(9) Uani 0.807(2) 1 d . . P A 1
 H38A H 0.101564 0.327626 0.667848 0.037 Uiso 0.807(2) 1 calc R U P A 1
 H38B H 0.012736 0.356334 0.621461 0.037 Uiso 0.807(2) 1 calc R U P A 1
 H38C H 0.056754 0.424849 0.695795 0.037 Uiso 0.807(2) 1 calc R U P A 1
 C50 C 0.7514(3) 0.9740(2) 0.73066(15) 0.0374(7) Uani 1 1 d . . . . .
 H50A H 0.773717 0.972334 0.687472 0.056 Uiso 1 1 calc R U . . .
 H50B H 0.783617 0.927222 0.746102 0.056 Uiso 1 1 calc R U . . .
 H50C H 0.788304 1.043123 0.760732 0.056 Uiso 1 1 calc R U . . .
 C15 C 0.1556(8) -0.0731(5) 0.6761(3) 0.0411(11) Uani 0.809(10) 1 d D . P D 1
 C16 C 0.0286(6) -0.1601(5) 0.6413(4) 0.0598(19) Uani 0.809(10) 1 d D . P D 1
 H16D H -0.040965 -0.131905 0.645736 0.090 Uiso 0.809(10) 1 calc R U P D 1
 H16E H 0.014380 -0.214179 0.661507 0.090 Uiso 0.809(10) 1 calc R U P D 1
 H16F H 0.033760 -0.188020 0.595230 0.090 Uiso 0.809(10) 1 calc R U P D 1
 C17 C 0.2671(5) -0.1172(4) 0.6730(4) 0.066(2) Uani 0.809(10) 1 d D . P D 1
 H17D H 0.273975 -0.148481 0.627565 0.099 Uiso 0.809(10) 1 calc R U P D 1
 H17E H 0.252137 -0.168600 0.695419 0.099 Uiso 0.809(10) 1 calc R U P D 1
 H17F H 0.345003 -0.062343 0.694045 0.099 Uiso 0.809(10) 1 calc R U P D 1
 C18A C 0.1429(6) -0.0304(3) 0.7495(2) 0.0487(13) Uani 0.809(10) 1 d D . P D 1
 H18D H 0.218292 0.026480 0.771645 0.073 Uiso 0.809(10) 1 calc R U P D 1
 H18E H 0.132902 -0.084216 0.769688 0.073 Uiso 0.809(10) 1 calc R U P D 1
 H18F H 0.069454 -0.006933 0.752865 0.073 Uiso 0.809(10) 1 calc R U P D 1
 C14 C 0.1519(3) -0.0321(3) 0.53996(15) 0.0577(10) Uani 1 1 d . . . . .
 H14A H 0.184221 0.020395 0.519367 0.087 Uiso 1 1 calc R U . . .
 H14B H 0.062137 -0.065756 0.524328 0.087 Uiso 1 1 calc R U . . .
 H14C H 0.196332 -0.082285 0.529022 0.087 Uiso 1 1 calc R U . . .
 C51 C 0.6042(4) 0.7731(3) 0.9712(2) 0.0435(10) Uani 0.859(3) 1 d . . P B 1
 H51A H 0.578296 0.710758 0.934003 0.065 Uiso 0.859(3) 1 calc R U P B 1
 H51B H 0.542593 0.809071 0.971694 0.065 Uiso 0.859(3) 1 calc R U P B 1
 H51C H 0.609646 0.755610 1.011408 0.065 Uiso 0.859(3) 1 calc R U P B 1
 C43 C 0.7608(17) 0.4460(12) 0.6337(8) 0.0563(14) Uani 0.748(3) 1 d . . P C 1
 H43A H 0.721622 0.496929 0.630256 0.084 Uiso 0.748(3) 1 calc R U P C 1
 H43B H 0.851971 0.474784 0.637488 0.084 Uiso 0.748(3) 1 calc R U P C 1
 H43C H 0.739574 0.425818 0.672155 0.084 Uiso 0.748(3) 1 calc R U P C 1
 C39 C 0.2314(3) 0.3965(2) 0.54405(15) 0.0271(7) Uani 0.807(2) 1 d . . P A 1
 C47 C 0.5042(4) 1.0101(3) 0.89024(16) 0.0573(10) Uani 1 1 d . . . . .
 H47A H 0.416639 0.967949 0.874788 0.086 Uiso 1 1 calc R U . . .
 H47B H 0.507462 1.075236 0.921259 0.086 Uiso 1 1 calc R U . . .
 H47C H 0.547424 0.975076 0.911538 0.086 Uiso 1 1 calc R U . . .
 C40 C 0.2163(4) 0.2819(2) 0.53465(17) 0.0341(9) Uani 0.807(2) 1 d . . P A 1
 H40A H 0.284111 0.277377 0.562679 0.051 Uiso 0.807(2) 1 calc R U P A 1
 H40B H 0.220035 0.247533 0.489248 0.051 Uiso 0.807(2) 1 calc R U P A 1
 H40C H 0.135431 0.249105 0.546143 0.051 Uiso 0.807(2) 1 calc R U P A 1
 C52 C 0.7295(4) 0.8398(3) 0.9657(2) 0.0492(11) Uani 0.859(3) 1 d . . P B 1
 H52A H 0.755948 0.903211 1.002919 0.059 Uiso 0.859(3) 1 calc R U P B 1
 H52B H 0.792707 0.804501 0.966228 0.059 Uiso 0.859(3) 1 calc R U P B 1
 C53 C 0.8301(3) 0.9458(3) 0.90320(17) 0.0374(9) Uani 0.859(3) 1 d . . P B 1
 H53A H 0.843374 1.004115 0.942929 0.045 Uiso 0.859(3) 1 calc R U P B 1
 H53B H 0.812523 0.968104 0.865607 0.045 Uiso 0.859(3) 1 calc R U P B 1
 C45 C 0.5205(5) 0.2198(3) 0.5224(2) 0.0416(11) Uani 0.748(3) 1 d . . P C 1
 H45A H 0.437367 0.185636 0.532104 0.050 Uiso 0.748(3) 1 calc R U P C 1
 H45B H 0.572919 0.175131 0.521340 0.050 Uiso 0.748(3) 1 calc R U P C 1
 C41 C 0.1190(4) 0.4009(3) 0.49969(16) 0.0393(9) Uani 0.807(2) 1 d . . P A 1
 H41A H 0.039598 0.367747 0.512332 0.059 Uiso 0.807(2) 1 calc R U P A 1
 H41B H 0.121261 0.365773 0.454232 0.059 Uiso 0.807(2) 1 calc R U P A 1
 H41C H 0.126441 0.471993 0.504953 0.059 Uiso 0.807(2) 1 calc R U P A 1
 C54 C 0.9516(3) 0.9178(3) 0.8980(2) 0.0514(11) Uani 0.859(3) 1 d . . P B 1
 H54A H 0.940103 0.860610 0.858559 0.077 Uiso 0.859(3) 1 calc R U P B 1
 H54B H 0.972188 0.898473 0.935996 0.077 Uiso 0.859(3) 1 calc R U P B 1
 H54C H 1.020055 0.976394 0.896227 0.077 Uiso 0.859(3) 1 calc R U P B 1
 C44 C 0.7147(4) 0.3565(3) 0.57546(18) 0.0320(10) Uani 0.748(3) 1 d . . P C 1
 H44A H 0.733653 0.375922 0.536035 0.038 Uiso 0.748(3) 1 calc R U P C 1
 H44B H 0.754871 0.304808 0.577783 0.038 Uiso 0.748(3) 1 calc R U P C 1
 C46 C 0.5044(5) 0.2348(3) 0.4546(2) 0.0502(13) Uani 0.748(3) 1 d . . P C 1
 H46A H 0.457189 0.169553 0.422377 0.075 Uiso 0.748(3) 1 calc R U P C 1
 H46B H 0.587107 0.260535 0.442360 0.075 Uiso 0.748(3) 1 calc R U P C 1
 H46C H 0.458922 0.283646 0.456491 0.075 Uiso 0.748(3) 1 calc R U P C 1
 C39A C 0.1269(13) 0.3586(10) 0.5956(6) 0.0271(7) Uani 0.193(2) 1 d . . P A 2
 C40A C 0.1679(16) 0.2592(11) 0.5675(7) 0.0341(9) Uani 0.193(2) 1 d . . P A 2
 H40D H 0.203493 0.261158 0.527500 0.051 Uiso 0.193(2) 1 calc R U P A 2
 H40E H 0.094448 0.198442 0.558074 0.051 Uiso 0.193(2) 1 calc R U P A 2
 H40F H 0.230762 0.257313 0.599601 0.051 Uiso 0.193(2) 1 calc R U P A 2
 C42A C 0.0351(15) 0.3630(12) 0.5396(7) 0.0393(9) Uani 0.193(2) 1 d . . P A 2
 H42D H 0.025719 0.430810 0.550614 0.059 Uiso 0.193(2) 1 calc R U P A 2
 H42E H -0.046925 0.312136 0.534799 0.059 Uiso 0.193(2) 1 calc R U P A 2
 H42F H 0.069566 0.348791 0.498782 0.059 Uiso 0.193(2) 1 calc R U P A 2
 C41A C 0.062(2) 0.3441(14) 0.6533(10) 0.0339(11) Uani 0.193(2) 1 d . . P A 2
 H41D H 0.116642 0.327942 0.682654 0.051 Uiso 0.193(2) 1 calc R U P A 2
 H41E H -0.016868 0.288154 0.638114 0.051 Uiso 0.193(2) 1 calc R U P A 2
 H41F H 0.045536 0.406682 0.676448 0.051 Uiso 0.193(2) 1 calc R U P A 2
 C37A C 0.209(4) 0.597(3) 0.6252(18) 0.0245(9) Uani 0.193(2) 1 d . . P A 2
 H37D H 0.152981 0.598825 0.658335 0.037 Uiso 0.193(2) 1 calc R U P A 2
 H37E H 0.162163 0.588699 0.583616 0.037 Uiso 0.193(2) 1 calc R U P A 2
 H37F H 0.279330 0.659734 0.638079 0.037 Uiso 0.193(2) 1 calc R U P A 2
 C38A C 0.352(2) 0.4649(18) 0.5401(10) 0.0281(13) Uani 0.193(2) 1 d . . P A 2
 H38D H 0.370839 0.527900 0.528626 0.042 Uiso 0.193(2) 1 calc R U P A 2
 H38E H 0.296182 0.408676 0.504174 0.042 Uiso 0.193(2) 1 calc R U P A 2
 H38F H 0.430054 0.450587 0.548609 0.042 Uiso 0.193(2) 1 calc R U P A 2
 C35 C 0.7388(2) 0.69423(18) 0.73242(13) 0.0257(6) Uani 1 1 d . . . . .
 H35 H 0.823364 0.737077 0.740982 0.031 Uiso 1 1 calc R U . . .
 C2 C 0.4985(2) 0.29737(18) 0.87568(12) 0.0225(6) Uani 1 1 d . . . . .
 H2A H 0.445416 0.225364 0.863494 0.027 Uiso 1 1 calc R U . . .
 H2B H 0.551170 0.313524 0.917662 0.027 Uiso 1 1 calc R U . . .
 C25 C 0.0220(2) 0.6062(2) 0.79331(13) 0.0280(6) Uani 1 1 d . . . . .
 H25A H 0.038377 0.596773 0.748475 0.042 Uiso 1 1 calc R U . . .
 H25B H 0.013640 0.673722 0.811773 0.042 Uiso 1 1 calc R U . . .
 H25C H -0.055721 0.554163 0.793935 0.042 Uiso 1 1 calc R U . . .
 C26 C 0.3089(2) 0.68425(18) 0.82875(13) 0.0245(6) Uani 1 1 d . . . . .
 H26A H 0.379517 0.692221 0.860285 0.037 Uiso 1 1 calc R U . . .
 H26B H 0.298140 0.750662 0.833617 0.037 Uiso 1 1 calc R U . . .
 H26C H 0.325571 0.655797 0.784736 0.037 Uiso 1 1 calc R U . . .
 C3 C 0.4117(2) 0.36585(17) 0.88498(11) 0.0189(5) Uani 1 1 d . . . . .
 H3 H 0.369078 0.358283 0.923310 0.023 Uiso 1 1 calc R U . . .
 C23 C -0.0158(2) 0.35841(19) 0.84452(12) 0.0227(6) Uani 1 1 d . . . . .
 H23 H -0.064031 0.399443 0.837353 0.027 Uiso 1 1 calc R U . . .
 C49 C 0.6080(3) 0.9416(2) 0.72699(13) 0.0296(6) Uani 1 1 d . . . . .
 H49A H 0.576933 0.992479 0.715005 0.036 Uiso 1 1 calc R U . . .
 H49B H 0.570773 0.875677 0.692380 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.6034(3) 0.0609(2) 0.59749(13) 0.0321(7) Uani 1 1 d . . . . .
 H10 H 0.622243 0.014906 0.561563 0.039 Uiso 1 1 calc R U . . .
 C28 C 0.0024(2) 0.6078(2) 0.94779(13) 0.0317(7) Uani 1 1 d . . . . .
 H28A H -0.051622 0.627649 0.920655 0.048 Uiso 1 1 calc R U . . .
 H28B H -0.002361 0.638510 0.993605 0.048 Uiso 1 1 calc R U . . .
 H28C H -0.025438 0.533625 0.937065 0.048 Uiso 1 1 calc R U . . .
 C29 C 0.2258(2) 0.6104(2) 0.97715(13) 0.0317(6) Uani 1 1 d . . . . .
 H29A H 0.197556 0.536040 0.964500 0.048 Uiso 1 1 calc R U . . .
 H29B H 0.219571 0.638399 1.023091 0.048 Uiso 1 1 calc R U . . .
 H29C H 0.313088 0.634793 0.970216 0.048 Uiso 1 1 calc R U . . .
 O1A O 0.6248(9) 0.3647(7) 0.5933(4) 0.0296(7) Uani 0.252(3) 1 d . . P C 2
 C45A C 0.6449(13) 0.2959(9) 0.5328(6) 0.0416(11) Uani 0.252(3) 1 d . . P C 2
 H45C H 0.696920 0.336525 0.508377 0.050 Uiso 0.252(3) 1 calc R U P C 2
 H45D H 0.690126 0.251815 0.543468 0.050 Uiso 0.252(3) 1 calc R U P C 2
 C44A C 0.764(4) 0.447(3) 0.6347(19) 0.0320(10) Uani 0.252(3) 1 d . . P C 2
 H44C H 0.790580 0.450390 0.677839 0.038 Uiso 0.252(3) 1 calc R U P C 2
 C43A C 0.8323(13) 0.5027(12) 0.6062(7) 0.0563(14) Uani 0.252(3) 1 d . . P C 2
 H43D H 0.883251 0.544711 0.584917 0.068 Uiso 0.252(3) 1 calc R U P C 2
 C46A C 0.5246(17) 0.2332(12) 0.4928(9) 0.0502(13) Uani 0.252(3) 1 d . . P C 2
 H46D H 0.536722 0.177387 0.458463 0.075 Uiso 0.252(3) 1 calc R U P C 2
 H46E H 0.489842 0.274819 0.473226 0.075 Uiso 0.252(3) 1 calc R U P C 2
 H46F H 0.466547 0.205350 0.519865 0.075 Uiso 0.252(3) 1 calc R U P C 2
 O3A O 0.6515(15) 0.8331(12) 0.8996(8) 0.0310(7) Uani 0.141(3) 1 d . . P B 2
 C58 C 0.776(3) 0.880(3) 0.9126(17) 0.0374(9) Uani 0.141(3) 1 d . . P B 2
 H58A H 0.792021 0.954433 0.928455 0.045 Uiso 0.141(3) 1 calc R U P B 2
 H58B H 0.812130 0.864498 0.871726 0.045 Uiso 0.141(3) 1 calc R U P B 2
 C55 C 0.630(3) 0.800(2) 0.9520(14) 0.0492(11) Uani 0.141(3) 1 d . . P B 2
 H55A H 0.587222 0.726075 0.937972 0.059 Uiso 0.141(3) 1 calc R U P B 2
 H55B H 0.577542 0.834894 0.978406 0.059 Uiso 0.141(3) 1 calc R U P B 2
 C56 C 0.763(2) 0.827(2) 0.9925(13) 0.0435(10) Uani 0.141(3) 1 d . . P B 2
 H56A H 0.774079 0.883933 1.032880 0.052 Uiso 0.141(3) 1 calc R U P B 2
 H56B H 0.769531 0.767602 1.004624 0.052 Uiso 0.141(3) 1 calc R U P B 2
 C57 C 0.842(2) 0.8506(19) 0.9615(12) 0.0514(11) Uani 0.141(3) 1 d . . P B 2
 H57A H 0.872112 0.792934 0.940465 0.062 Uiso 0.141(3) 1 calc R U P B 2
 H57B H 0.914315 0.908515 0.988331 0.062 Uiso 0.141(3) 1 calc R U P B 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
 Fe1 Fe2 2.8584(8) . ?
 Fe1 Na1 2.9966(11) . ?
 Fe1 N3 1.9548(19) . ?
 Fe1 N2 1.9447(19) . ?
 Fe1 N1 1.939(2) . ?
 Fe2 Na1 3.1820(11) . ?
 Fe2 N3 2.144(2) . ?
 Fe2 N6 2.058(2) . ?
 Fe2 N4 1.9913(19) . ?
 Fe2 N5 1.9986(19) . ?
 Si3A N6 1.771(5) . ?
 Si3A C39A 1.904(14) . ?
 Si3A C37A 1.94(4) . ?
 Si3A C38A 1.87(2) . ?
 Si2 N4 1.713(2) . ?
 Si2 C27 1.914(3) . ?
 Si2 C25 1.881(3) . ?
 Si2 C26 1.885(2) . ?
 Si1 N2 1.722(2) . ?
 Si1 C15A 1.92(3) . ?
 Si1 C13 1.871(3) . ?
 Si1 C15 1.906(8) . ?
 Si1 C14 1.877(3) . ?
 Si3 N6 1.746(2) . ?
 Si3 C37 1.870(9) . ?
 Si3 C38 1.880(4) . ?
 Si3 C39 1.905(3) . ?
 Na2 O3 2.418(3) . ?
 Na2 O2 2.3056(19) . ?
 Na2 C32 3.067(2) . ?
 Na2 C31 2.898(2) . ?
 Na2 C36 2.762(2) . ?
 Na2 C33 2.996(3) . ?
 Na2 C34 2.871(3) . ?
 Na2 C35 2.768(3) . ?
 Na2 O3A 2.022(16) . ?
 Na1 O1 2.325(3) . ?
 Na1 N6 2.620(2) . ?
 Na1 N1 2.605(2) . ?
 Na1 N5 2.763(2) . ?
 Na1 C32 2.779(3) . ?
 Na1 C31 2.830(2) . ?
 Na1 C7 2.789(2) . ?
 Na1 C8 3.121(3) . ?
 Na1 O1A 2.268(10) . ?
 O3 C52 1.426(5) . ?
 O3 C53 1.434(4) . ?
 O1 C45 1.431(5) . ?
 O1 C44 1.439(5) . ?
 O2 C48 1.431(3) . ?
 O2 C49 1.436(3) . ?
 N3 C19 1.434(3) . ?
 N3 C3 1.505(3) . ?
 N6 C32 1.401(3) . ?
 N4 C24 1.393(3) . ?
 N2 C8 1.413(3) . ?
 N1 C7 1.384(3) . ?
 N1 C1 1.466(3) . ?
 N5 C5 1.457(3) . ?
 N5 C31 1.359(3) . ?
 C15A C17A 1.57(2) . ?
 C15A C16A 1.54(2) . ?
 C15A C18 1.533(18) . ?
 C17A H17A 0.9600 . ?
 C17A H17B 0.9600 . ?
 C17A H17C 0.9600 . ?
 C16A H16A 0.9600 . ?
 C16A H16B 0.9600 . ?
 C16A H16C 0.9600 . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C5 H5 0.9800 . ?
 C5 C6 1.539(3) . ?
 C5 C4 1.535(3) . ?
 C32 C31 1.466(3) . ?
 C32 C33 1.393(3) . ?
 C31 C36 1.409(3) . ?
 C7 C8 1.435(3) . ?
 C7 C12 1.398(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C1 1.538(3) . ?
 C8 C9 1.394(3) . ?
 C21 H21 0.9300 . ?
 C21 C20 1.388(3) . ?
 C21 C22 1.379(4) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.391(3) . ?
 C19 C24 1.430(3) . ?
 C36 H36 0.9300 . ?
 C36 C35 1.398(3) . ?
 C24 C23 1.401(3) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.388(3) . ?
 C1 H1 0.9800 . ?
 C1 C2 1.533(3) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C3 1.534(3) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.386(3) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.400(4) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.375(4) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.387(4) . ?
 C27 C30 1.542(3) . ?
 C27 C28 1.540(3) . ?
 C27 C29 1.533(4) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.399(4) . ?
 C37 H37A 0.9600 . ?
 C37 H37B 0.9600 . ?
 C37 H37C 0.9600 . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C42 C39 1.537(6) . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C48 H48A 0.9700 . ?
 C48 H48B 0.9700 . ?
 C48 C47 1.492(4) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C50 H50A 0.9600 . ?
 C50 H50B 0.9600 . ?
 C50 H50C 0.9600 . ?
 C50 C49 1.507(4) . ?
 C15 C16 1.552(8) . ?
 C15 C17 1.529(8) . ?
 C15 C18A 1.537(6) . ?
 C16 H16D 0.9600 . ?
 C16 H16E 0.9600 . ?
 C16 H16F 0.9600 . ?
 C17 H17D 0.9600 . ?
 C17 H17E 0.9600 . ?
 C17 H17F 0.9600 . ?
 C18A H18D 0.9600 . ?
 C18A H18E 0.9600 . ?
 C18A H18F 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C51 H51A 0.9600 . ?
 C51 H51B 0.9600 . ?
 C51 H51C 0.9600 . ?
 C51 C52 1.464(5) . ?
 C43 H43A 0.9600 . ?
 C43 H43B 0.9600 . ?
 C43 H43C 0.9600 . ?
 C43 C44 1.440(16) . ?
 C39 C40 1.537(4) . ?
 C39 C41 1.545(5) . ?
 C47 H47A 0.9600 . ?
 C47 H47B 0.9600 . ?
 C47 H47C 0.9600 . ?
 C40 H40A 0.9600 . ?
 C40 H40B 0.9600 . ?
 C40 H40C 0.9600 . ?
 C52 H52A 0.9700 . ?
 C52 H52B 0.9700 . ?
 C53 H53A 0.9700 . ?
 C53 H53B 0.9700 . ?
 C53 C54 1.506(5) . ?
 C45 H45A 0.9700 . ?
 C45 H45B 0.9700 . ?
 C45 C46 1.525(6) . ?
 C41 H41A 0.9600 . ?
 C41 H41B 0.9600 . ?
 C41 H41C 0.9600 . ?
 C54 H54A 0.9600 . ?
 C54 H54B 0.9600 . ?
 C54 H54C 0.9600 . ?
 C44 H44A 0.9700 . ?
 C44 H44B 0.9700 . ?
 C46 H46A 0.9600 . ?
 C46 H46B 0.9600 . ?
 C46 H46C 0.9600 . ?
 C39A C40A 1.570(19) . ?
 C39A C42A 1.550(19) . ?
 C39A C41A 1.49(2) . ?
 C40A H40D 0.9600 . ?
 C40A H40E 0.9600 . ?
 C40A H40F 0.9600 . ?
 C42A H42D 0.9600 . ?
 C42A H42E 0.9600 . ?
 C42A H42F 0.9600 . ?
 C41A H41D 0.9600 . ?
 C41A H41E 0.9600 . ?
 C41A H41F 0.9600 . ?
 C37A H37D 0.9600 . ?
 C37A H37E 0.9600 . ?
 C37A H37F 0.9600 . ?
 C38A H38D 0.9600 . ?
 C38A H38E 0.9600 . ?
 C38A H38F 0.9600 . ?
 C35 H35 0.9300 . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.532(3) . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C3 H3 0.9800 . ?
 C23 H23 0.9300 . ?
 C49 H49A 0.9700 . ?
 C49 H49B 0.9700 . ?
 C10 H10 0.9300 . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 O1A C45A 1.451(15) . ?
 O1A C44A 1.65(4) . ?
 C45A H45C 0.9700 . ?
 C45A H45D 0.9700 . ?
 C45A C46A 1.43(2) . ?
 C44A H44C 0.9300 . ?
 C44A C43A 1.24(4) . ?
 C43A H43D 0.9300 . ?
 C46A H46D 0.9600 . ?
 C46A H46E 0.9600 . ?
 C46A H46F 0.9600 . ?
 O3A C58 1.32(3) . ?
 O3A C55 1.33(3) . ?
 C58 H58A 0.9700 . ?
 C58 H58B 0.9700 . ?
 C58 C57 1.46(4) . ?
 C55 H55A 0.9700 . ?
 C55 H55B 0.9700 . ?
 C55 C56 1.55(4) . ?
 C56 H56A 0.9700 . ?
 C56 H56B 0.9700 . ?
 C56 C57 1.15(3) . ?
 C57 H57A 0.9700 . ?
 C57 H57B 0.9700 . ?

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
 Fe2 Fe1 Na1 65.79(2) . . ?
 N3 Fe1 Fe2 48.58(6) . . ?
 N3 Fe1 Na1 107.02(6) . . ?
 N2 Fe1 Fe2 134.15(7) . . ?
 N2 Fe1 Na1 78.86(7) . . ?
 N2 Fe1 N3 173.18(8) . . ?
 N1 Fe1 Fe2 99.26(6) . . ?
 N1 Fe1 Na1 59.18(7) . . ?
 N1 Fe1 N3 100.25(8) . . ?
 N1 Fe1 N2 85.68(8) . . ?
 Fe1 Fe2 Na1 59.19(2) . . ?
 N3 Fe2 Fe1 43.12(5) . . ?
 N3 Fe2 Na1 96.34(5) . . ?
 N6 Fe2 Fe1 106.40(5) . . ?
 N6 Fe2 Na1 55.08(6) . . ?
 N6 Fe2 N3 149.25(7) . . ?
 N4 Fe2 Fe1 114.44(6) . . ?
 N4 Fe2 Na1 165.61(6) . . ?
 N4 Fe2 N3 83.92(7) . . ?
 N4 Fe2 N6 120.68(8) . . ?
 N4 Fe2 N5 135.06(8) . . ?
 N5 Fe2 Fe1 91.85(5) . . ?
 N5 Fe2 Na1 59.33(6) . . ?
 N5 Fe2 N3 93.67(7) . . ?
 N5 Fe2 N6 81.51(8) . . ?
 N6 Si3A C39A 106.0(5) . . ?
 N6 Si3A C37A 113.3(12) . . ?
 N6 Si3A C38A 117.7(8) . . ?
 C39A Si3A C37A 107.2(13) . . ?
 C38A Si3A C39A 105.2(9) . . ?
 C38A Si3A C37A 106.7(12) . . ?
 N4 Si2 C27 114.32(11) . . ?
 N4 Si2 C25 115.71(11) . . ?
 N4 Si2 C26 104.93(10) . . ?
 C25 Si2 C27 107.39(11) . . ?
 C25 Si2 C26 106.26(12) . . ?
 C26 Si2 C27 107.64(11) . . ?
 N2 Si1 C15A 114.8(10) . . ?
 N2 Si1 C13 106.33(11) . . ?
 N2 Si1 C15 110.4(2) . . ?
 N2 Si1 C14 115.25(13) . . ?
 C13 Si1 C15A 111.6(9) . . ?
 C13 Si1 C15 107.6(2) . . ?
 C13 Si1 C14 105.97(14) . . ?
 C14 Si1 C15A 102.7(7) . . ?
 C14 Si1 C15 110.8(2) . . ?
 N6 Si3 C37 110.9(3) . . ?
 N6 Si3 C38 108.03(15) . . ?
 N6 Si3 C39 115.61(13) . . ?
 C37 Si3 C38 109.0(3) . . ?
 C37 Si3 C39 107.2(2) . . ?
 C38 Si3 C39 105.86(16) . . ?
 O3 Na2 C32 135.16(8) . . ?
 O3 Na2 C31 106.94(8) . . ?
 O3 Na2 C36 88.55(9) . . ?
 O3 Na2 C33 143.82(9) . . ?
 O3 Na2 C34 121.08(9) . . ?
 O3 Na2 C35 95.08(9) . . ?
 O2 Na2 O3 93.71(8) . . ?
 O2 Na2 C32 128.69(8) . . ?
 O2 Na2 C31 154.45(8) . . ?
 O2 Na2 C36 142.40(8) . . ?
 O2 Na2 C33 105.70(7) . . ?
 O2 Na2 C34 98.04(7) . . ?
 O2 Na2 C35 113.34(8) . . ?
 C31 Na2 C32 28.28(6) . . ?
 C31 Na2 C33 48.86(7) . . ?
 C36 Na2 C32 49.88(7) . . ?
 C36 Na2 C31 28.70(7) . . ?
 C36 Na2 C33 57.53(7) . . ?
 C36 Na2 C34 50.53(8) . . ?
 C36 Na2 C35 29.28(7) . . ?
 C33 Na2 C32 26.53(6) . . ?
 C34 Na2 C32 48.63(7) . . ?
 C34 Na2 C31 58.57(7) . . ?
 C34 Na2 C33 27.50(7) . . ?
 C35 Na2 C32 58.19(7) . . ?
 C35 Na2 C31 51.21(7) . . ?
 C35 Na2 C33 49.34(8) . . ?
 C35 Na2 C34 28.40(8) . . ?
 O3A Na2 O2 99.0(5) . . ?
 O3A Na2 C32 132.4(5) . . ?
 O3A Na2 C31 105.0(5) . . ?
 O3A Na2 C36 93.5(5) . . ?
 O3A Na2 C33 151.0(5) . . ?
 O3A Na2 C34 134.4(5) . . ?
 O3A Na2 C35 106.7(5) . . ?
 Fe1 Na1 Fe2 55.02(2) . . ?
 Fe1 Na1 C8 53.82(5) . . ?
 O1 Na1 Fe1 134.58(8) . . ?
 O1 Na1 Fe2 159.77(8) . . ?
 O1 Na1 N6 120.50(9) . . ?
 O1 Na1 N1 120.03(9) . . ?
 O1 Na1 N5 147.80(10) . . ?
 O1 Na1 C32 110.54(9) . . ?
 O1 Na1 C31 121.98(10) . . ?
 O1 Na1 C7 90.94(9) . . ?
 O1 Na1 C8 82.77(9) . . ?
 N6 Na1 Fe1 89.58(5) . . ?
 N6 Na1 Fe2 40.11(5) . . ?
 N6 Na1 N5 58.89(6) . . ?
 N6 Na1 C32 29.89(6) . . ?
 N6 Na1 C31 52.92(7) . . ?
 N6 Na1 C7 146.21(8) . . ?
 N6 Na1 C8 136.60(7) . . ?
 N1 Na1 Fe1 39.73(5) . . ?
 N1 Na1 Fe2 78.88(5) . . ?
 N1 Na1 N6 118.99(7) . . ?
 N1 Na1 N5 74.11(6) . . ?
 N1 Na1 C32 124.65(7) . . ?
 N1 Na1 C31 99.09(7) . . ?
 N1 Na1 C7 29.47(6) . . ?
 N1 Na1 C8 47.80(6) . . ?
 N5 Na1 Fe1 75.74(5) . . ?
 N5 Na1 Fe2 38.48(4) . . ?
 N5 Na1 C32 50.74(6) . . ?
 N5 Na1 C31 28.09(6) . . ?
 N5 Na1 C7 101.67(7) . . ?
 N5 Na1 C8 120.81(7) . . ?
 C32 Na1 Fe1 111.30(6) . . ?
 C32 Na1 Fe2 56.29(5) . . ?
 C32 Na1 C31 30.28(7) . . ?
 C32 Na1 C7 151.98(8) . . ?
 C32 Na1 C8 164.69(7) . . ?
 C31 Na1 Fe1 103.14(6) . . ?
 C31 Na1 Fe2 55.81(5) . . ?
 C31 Na1 C8 146.88(8) . . ?
 C7 Na1 Fe1 57.46(5) . . ?
 C7 Na1 Fe2 106.95(6) . . ?
 C7 Na1 C31 122.59(8) . . ?
 C7 Na1 C8 27.36(7) . . ?
 C8 Na1 Fe2 108.77(5) . . ?
 O1A Na1 Fe1 149.6(2) . . ?
 O1A Na1 Fe2 155.0(2) . . ?
 O1A Na1 N6 116.8(2) . . ?
 O1A Na1 N1 123.0(2) . . ?
 O1A Na1 N5 129.8(2) . . ?
 O1A Na1 C32 98.9(2) . . ?
 O1A Na1 C31 105.0(2) . . ?
 O1A Na1 C7 96.9(2) . . ?
 O1A Na1 C8 95.8(2) . . ?
 C52 O3 Na2 132.3(2) . . ?
 C52 O3 C53 111.6(3) . . ?
 C53 O3 Na2 115.56(19) . . ?
 C45 O1 Na1 121.7(3) . . ?
 C45 O1 C44 113.0(3) . . ?
 C44 O1 Na1 118.6(2) . . ?
 C48 O2 Na2 132.92(16) . . ?
 C48 O2 C49 112.1(2) . . ?
 C49 O2 Na2 111.96(14) . . ?
 Fe1 N3 Fe2 88.30(8) . . ?
 C19 N3 Fe1 114.29(14) . . ?
 C19 N3 Fe2 103.35(14) . . ?
 C19 N3 C3 115.12(18) . . ?
 C3 N3 Fe1 116.34(13) . . ?
 C3 N3 Fe2 115.81(14) . . ?
 Fe2 N6 Na1 84.81(7) . . ?
 Si3A N6 Fe2 138.2(2) . . ?
 Si3A N6 Na1 113.20(18) . . ?
 Si3 N6 Fe2 116.71(11) . . ?
 Si3 N6 Na1 122.25(10) . . ?
 C32 N6 Fe2 108.54(15) . . ?
 C32 N6 Si3A 111.2(2) . . ?
 C32 N6 Si3 129.66(17) . . ?
 C32 N6 Na1 81.36(13) . . ?
 Si2 N4 Fe2 123.13(11) . . ?
 C24 N4 Fe2 108.17(14) . . ?
 C24 N4 Si2 128.42(15) . . ?
 Si1 N2 Fe1 117.88(10) . . ?
 C8 N2 Fe1 110.23(15) . . ?
 C8 N2 Si1 127.88(16) . . ?
 Fe1 N1 Na1 81.09(7) . . ?
 C7 N1 Fe1 112.96(15) . . ?
 C7 N1 Na1 82.65(14) . . ?
 C7 N1 C1 120.78(19) . . ?
 C1 N1 Fe1 122.21(15) . . ?
 C1 N1 Na1 123.76(15) . . ?
 Fe2 N5 Na1 82.19(7) . . ?
 C5 N5 Fe2 124.42(14) . . ?
 C5 N5 Na1 122.26(13) . . ?
 C31 N5 Fe2 113.58(15) . . ?
 C31 N5 Na1 78.72(12) . . ?
 C31 N5 C5 119.52(19) . . ?
 C17A C15A Si1 102.4(18) . . ?
 C16A C15A Si1 131(2) . . ?
 C16A C15A C17A 104(2) . . ?
 C18 C15A Si1 100.7(16) . . ?
 C18 C15A C17A 110(2) . . ?
 C18 C15A C16A 108(2) . . ?
 C15A C17A H17A 109.5 . . ?
 C15A C17A H17B 109.5 . . ?
 C15A C17A H17C 109.5 . . ?
 H17A C17A H17B 109.5 . . ?
 H17A C17A H17C 109.5 . . ?
 H17B C17A H17C 109.5 . . ?
 C15A C16A H16A 109.5 . . ?
 C15A C16A H16B 109.5 . . ?
 C15A C16A H16C 109.5 . . ?
 H16A C16A H16B 109.5 . . ?
 H16A C16A H16C 109.5 . . ?
 H16B C16A H16C 109.5 . . ?
 C15A C18 H18A 109.5 . . ?
 C15A C18 H18B 109.5 . . ?
 C15A C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N5 C5 H5 107.9 . . ?
 N5 C5 C6 113.44(18) . . ?
 N5 C5 C4 109.11(18) . . ?
 C6 C5 H5 107.9 . . ?
 C4 C5 H5 107.9 . . ?
 C4 C5 C6 110.51(19) . . ?
 Na1 C32 Na2 146.23(10) . . ?
 N6 C32 Na2 127.05(14) . . ?
 N6 C32 Na1 68.75(12) . . ?
 N6 C32 C31 116.3(2) . . ?
 C31 C32 Na2 69.45(12) . . ?
 C31 C32 Na1 76.78(13) . . ?
 C33 C32 Na2 73.90(14) . . ?
 C33 C32 Na1 123.92(16) . . ?
 C33 C32 N6 126.6(2) . . ?
 C33 C32 C31 117.1(2) . . ?
 Na1 C31 Na2 155.21(10) . . ?
 N5 C31 Na2 118.77(14) . . ?
 N5 C31 Na1 73.18(12) . . ?
 N5 C31 C32 114.3(2) . . ?
 N5 C31 C36 127.0(2) . . ?
 C32 C31 Na2 82.27(13) . . ?
 C32 C31 Na1 72.93(12) . . ?
 C36 C31 Na2 70.30(13) . . ?
 C36 C31 Na1 121.85(15) . . ?
 C36 C31 C32 118.7(2) . . ?
 N1 C7 Na1 67.87(13) . . ?
 N1 C7 C8 114.3(2) . . ?
 N1 C7 C12 126.0(2) . . ?
 C8 C7 Na1 89.31(14) . . ?
 C12 C7 Na1 110.29(15) . . ?
 C12 C7 C8 119.7(2) . . ?
 C5 C6 H6A 108.5 . . ?
 C5 C6 H6B 108.5 . . ?
 H6A C6 H6B 107.5 . . ?
 C1 C6 C5 115.16(19) . . ?
 C1 C6 H6A 108.5 . . ?
 C1 C6 H6B 108.5 . . ?
 N2 C8 Na1 82.02(13) . . ?
 N2 C8 C7 116.8(2) . . ?
 C7 C8 Na1 63.33(13) . . ?
 C9 C8 Na1 123.40(18) . . ?
 C9 C8 N2 125.5(2) . . ?
 C9 C8 C7 117.7(2) . . ?
 C20 C21 H21 120.4 . . ?
 C22 C21 H21 120.4 . . ?
 C22 C21 C20 119.2(2) . . ?
 C21 C20 H20 119.4 . . ?
 C21 C20 C19 121.2(2) . . ?
 C19 C20 H20 119.4 . . ?
 C20 C19 N3 121.5(2) . . ?
 C20 C19 C24 120.2(2) . . ?
 C24 C19 N3 118.2(2) . . ?
 Na2 C36 H36 114.6 . . ?
 C31 C36 Na2 81.00(13) . . ?
 C31 C36 H36 119.2 . . ?
 C35 C36 Na2 75.59(14) . . ?
 C35 C36 C31 121.7(2) . . ?
 C35 C36 H36 119.2 . . ?
 N4 C24 C19 118.1(2) . . ?
 N4 C24 C23 125.2(2) . . ?
 C23 C24 C19 116.7(2) . . ?
 C7 C12 H12 119.7 . . ?
 C11 C12 C7 120.6(2) . . ?
 C11 C12 H12 119.7 . . ?
 N1 C1 C6 115.8(2) . . ?
 N1 C1 H1 107.6 . . ?
 N1 C1 C2 108.28(19) . . ?
 C6 C1 H1 107.6 . . ?
 C2 C1 C6 109.77(19) . . ?
 C2 C1 H1 107.6 . . ?
 C5 C4 H4A 108.7 . . ?
 C5 C4 H4B 108.7 . . ?
 H4A C4 H4B 107.6 . . ?
 C3 C4 C5 114.32(18) . . ?
 C3 C4 H4A 108.7 . . ?
 C3 C4 H4B 108.7 . . ?
 C21 C22 H22 119.7 . . ?
 C21 C22 C23 120.6(2) . . ?
 C23 C22 H22 119.7 . . ?
 Na2 C33 H33 121.6 . . ?
 C32 C33 Na2 79.57(14) . . ?
 C32 C33 H33 118.6 . . ?
 C32 C33 C34 122.7(2) . . ?
 C34 C33 Na2 71.27(14) . . ?
 C34 C33 H33 118.6 . . ?
 C12 C11 H11 119.8 . . ?
 C10 C11 C12 120.5(2) . . ?
 C10 C11 H11 119.8 . . ?
 Na2 C34 H34 117.9 . . ?
 C33 C34 Na2 81.23(14) . . ?
 C33 C34 H34 119.9 . . ?
 C35 C34 Na2 71.68(14) . . ?
 C35 C34 C33 120.1(2) . . ?
 C35 C34 H34 119.9 . . ?
 C30 C27 Si2 109.60(18) . . ?
 C28 C27 Si2 112.38(17) . . ?
 C28 C27 C30 107.8(2) . . ?
 C29 C27 Si2 109.52(16) . . ?
 C29 C27 C30 108.7(2) . . ?
 C29 C27 C28 108.8(2) . . ?
 C8 C9 H9 119.1 . . ?
 C8 C9 C10 121.7(2) . . ?
 C10 C9 H9 119.1 . . ?
 Si3 C37 H37A 109.5 . . ?
 Si3 C37 H37B 109.5 . . ?
 Si3 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C42 H42A 109.5 . . ?
 C39 C42 H42B 109.5 . . ?
 C39 C42 H42C 109.5 . . ?
 Si1 C13 H13A 109.5 . . ?
 Si1 C13 H13B 109.5 . . ?
 Si1 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 O2 C48 H48A 109.9 . . ?
 O2 C48 H48B 109.9 . . ?
 O2 C48 C47 108.9(2) . . ?
 H48A C48 H48B 108.3 . . ?
 C47 C48 H48A 109.9 . . ?
 C47 C48 H48B 109.9 . . ?
 Si3 C38 H38A 109.5 . . ?
 Si3 C38 H38B 109.5 . . ?
 Si3 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C49 C50 H50A 109.5 . . ?
 C49 C50 H50B 109.5 . . ?
 C49 C50 H50C 109.5 . . ?
 C16 C15 Si1 106.5(5) . . ?
 C17 C15 Si1 112.3(5) . . ?
 C17 C15 C16 110.5(5) . . ?
 C17 C15 C18A 107.5(5) . . ?
 C18A C15 Si1 112.2(4) . . ?
 C18A C15 C16 107.7(5) . . ?
 C15 C16 H16D 109.5 . . ?
 C15 C16 H16E 109.5 . . ?
 C15 C16 H16F 109.5 . . ?
 H16D C16 H16E 109.5 . . ?
 H16D C16 H16F 109.5 . . ?
 H16E C16 H16F 109.5 . . ?
 C15 C17 H17D 109.5 . . ?
 C15 C17 H17E 109.5 . . ?
 C15 C17 H17F 109.5 . . ?
 H17D C17 H17E 109.5 . . ?
 H17D C17 H17F 109.5 . . ?
 H17E C17 H17F 109.5 . . ?
 C15 C18A H18D 109.5 . . ?
 C15 C18A H18E 109.5 . . ?
 C15 C18A H18F 109.5 . . ?
 H18D C18A H18E 109.5 . . ?
 H18D C18A H18F 109.5 . . ?
 H18E C18A H18F 109.5 . . ?
 Si1 C14 H14A 109.5 . . ?
 Si1 C14 H14B 109.5 . . ?
 Si1 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 C52 C51 H51A 109.5 . . ?
 C52 C51 H51B 109.5 . . ?
 C52 C51 H51C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C44 C43 H43A 109.5 . . ?
 C44 C43 H43B 109.5 . . ?
 C44 C43 H43C 109.5 . . ?
 C42 C39 Si3 112.2(2) . . ?
 C42 C39 C40 109.1(3) . . ?
 C42 C39 C41 107.9(3) . . ?
 C40 C39 Si3 110.3(2) . . ?
 C40 C39 C41 108.1(3) . . ?
 C41 C39 Si3 109.1(2) . . ?
 C48 C47 H47A 109.5 . . ?
 C48 C47 H47B 109.5 . . ?
 C48 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 O3 C52 C51 108.6(4) . . ?
 O3 C52 H52A 110.0 . . ?
 O3 C52 H52B 110.0 . . ?
 C51 C52 H52A 110.0 . . ?
 C51 C52 H52B 110.0 . . ?
 H52A C52 H52B 108.3 . . ?
 O3 C53 H53A 108.6 . . ?
 O3 C53 H53B 108.6 . . ?
 O3 C53 C54 114.7(3) . . ?
 H53A C53 H53B 107.6 . . ?
 C54 C53 H53A 108.6 . . ?
 C54 C53 H53B 108.6 . . ?
 O1 C45 H45A 109.2 . . ?
 O1 C45 H45B 109.2 . . ?
 O1 C45 C46 112.1(4) . . ?
 H45A C45 H45B 107.9 . . ?
 C46 C45 H45A 109.2 . . ?
 C46 C45 H45B 109.2 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 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 . . ?
 O1 C44 C43 106.4(8) . . ?
 O1 C44 H44A 110.4 . . ?
 O1 C44 H44B 110.4 . . ?
 C43 C44 H44A 110.4 . . ?
 C43 C44 H44B 110.4 . . ?
 H44A C44 H44B 108.6 . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C40A C39A Si3A 110.1(10) . . ?
 C42A C39A Si3A 107.0(9) . . ?
 C42A C39A C40A 107.3(11) . . ?
 C41A C39A Si3A 114.5(11) . . ?
 C41A C39A C40A 105.6(13) . . ?
 C41A C39A C42A 112.2(14) . . ?
 C39A C40A H40D 109.5 . . ?
 C39A C40A H40E 109.5 . . ?
 C39A C40A H40F 109.5 . . ?
 H40D C40A H40E 109.5 . . ?
 H40D C40A H40F 109.5 . . ?
 H40E C40A H40F 109.5 . . ?
 C39A C42A H42D 109.5 . . ?
 C39A C42A H42E 109.5 . . ?
 C39A C42A H42F 109.5 . . ?
 H42D C42A H42E 109.5 . . ?
 H42D C42A H42F 109.5 . . ?
 H42E C42A H42F 109.5 . . ?
 C39A C41A H41D 109.5 . . ?
 C39A C41A H41E 109.5 . . ?
 C39A C41A H41F 109.5 . . ?
 H41D C41A H41E 109.5 . . ?
 H41D C41A H41F 109.5 . . ?
 H41E C41A H41F 109.5 . . ?
 Si3A C37A H37D 109.5 . . ?
 Si3A C37A H37E 109.5 . . ?
 Si3A C37A H37F 109.5 . . ?
 H37D C37A H37E 109.5 . . ?
 H37D C37A H37F 109.5 . . ?
 H37E C37A H37F 109.5 . . ?
 Si3A C38A H38D 109.5 . . ?
 Si3A C38A H38E 109.5 . . ?
 Si3A C38A H38F 109.5 . . ?
 H38D C38A H38E 109.5 . . ?
 H38D C38A H38F 109.5 . . ?
 H38E C38A H38F 109.5 . . ?
 Na2 C35 H35 115.4 . . ?
 C36 C35 Na2 75.13(14) . . ?
 C36 C35 H35 120.2 . . ?
 C34 C35 Na2 79.92(15) . . ?
 C34 C35 C36 119.5(2) . . ?
 C34 C35 H35 120.2 . . ?
 C1 C2 H2A 108.7 . . ?
 C1 C2 H2B 108.7 . . ?
 H2A C2 H2B 107.6 . . ?
 C3 C2 C1 114.2(2) . . ?
 C3 C2 H2A 108.7 . . ?
 C3 C2 H2B 108.7 . . ?
 Si2 C25 H25A 109.5 . . ?
 Si2 C25 H25B 109.5 . . ?
 Si2 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 Si2 C26 H26A 109.5 . . ?
 Si2 C26 H26B 109.5 . . ?
 Si2 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 N3 C3 C4 113.82(19) . . ?
 N3 C3 C2 114.15(18) . . ?
 N3 C3 H3 107.0 . . ?
 C4 C3 H3 107.0 . . ?
 C2 C3 C4 107.47(19) . . ?
 C2 C3 H3 107.0 . . ?
 C24 C23 H23 119.0 . . ?
 C22 C23 C24 122.0(2) . . ?
 C22 C23 H23 119.0 . . ?
 O2 C49 C50 112.9(2) . . ?
 O2 C49 H49A 109.0 . . ?
 O2 C49 H49B 109.0 . . ?
 C50 C49 H49A 109.0 . . ?
 C50 C49 H49B 109.0 . . ?
 H49A C49 H49B 107.8 . . ?
 C11 C10 C9 119.8(2) . . ?
 C11 C10 H10 120.1 . . ?
 C9 C10 H10 120.1 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C45A O1A Na1 138.9(8) . . ?
 C45A O1A C44A 109.5(17) . . ?
 C44A O1A Na1 104.3(15) . . ?
 O1A C45A H45C 109.7 . . ?
 O1A C45A H45D 109.7 . . ?
 H45C C45A H45D 108.2 . . ?
 C46A C45A O1A 110.0(12) . . ?
 C46A C45A H45C 109.7 . . ?
 C46A C45A H45D 109.7 . . ?
 O1A C44A H44C 121.1 . . ?
 C43A C44A O1A 118(3) . . ?
 C43A C44A H44C 121.1 . . ?
 C44A C43A H43D 180.0 . . ?
 C45A C46A H46D 109.5 . . ?
 C45A C46A H46E 109.5 . . ?
 C45A C46A H46F 109.5 . . ?
 H46D C46A H46E 109.5 . . ?
 H46D C46A H46F 109.5 . . ?
 H46E C46A H46F 109.5 . . ?
 C58 O3A Na2 117(2) . . ?
 C58 O3A C55 101(3) . . ?
 C55 O3A Na2 134.4(18) . . ?
 O3A C58 H58A 108.7 . . ?
 O3A C58 H58B 108.7 . . ?
 O3A C58 C57 114(3) . . ?
 H58A C58 H58B 107.6 . . ?
 C57 C58 H58A 108.7 . . ?
 C57 C58 H58B 108.7 . . ?
 O3A C55 H55A 110.4 . . ?
 O3A C55 H55B 110.4 . . ?
 O3A C55 C56 106(3) . . ?
 H55A C55 H55B 108.6 . . ?
 C56 C55 H55A 110.4 . . ?
 C56 C55 H55B 110.4 . . ?
 C55 C56 H56A 109.7 . . ?
 C55 C56 H56B 109.7 . . ?
 H56A C56 H56B 108.2 . . ?
 C57 C56 C55 110(3) . . ?
 C57 C56 H56A 109.7 . . ?
 C57 C56 H56B 109.7 . . ?
 C58 C57 H57A 111.3 . . ?
 C58 C57 H57B 111.3 . . ?
 C56 C57 C58 102(3) . . ?
 C56 C57 H57A 111.3 . . ?
 C56 C57 H57B 111.3 . . ?
 H57A C57 H57B 109.2 . . ?

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
 Fe1 N3 C19 C20 68.4(3) . . . . ?
 Fe1 N3 C19 C24 -108.61(19) . . . . ?
 Fe1 N3 C3 C4 111.49(18) . . . . ?
 Fe1 N3 C3 C2 -12.4(2) . . . . ?
 Fe1 N2 C8 Na1 -54.00(11) . . . . ?
 Fe1 N2 C8 C7 0.6(3) . . . . ?
 Fe1 N2 C8 C9 -179.6(2) . . . . ?
 Fe1 N1 C7 Na1 77.04(11) . . . . ?
 Fe1 N1 C7 C8 -1.6(3) . . . . ?
 Fe1 N1 C7 C12 176.66(19) . . . . ?
 Fe1 N1 C1 C6 -102.7(2) . . . . ?
 Fe1 N1 C1 C2 21.1(2) . . . . ?
 Fe2 N3 C19 C20 162.61(19) . . . . ?
 Fe2 N3 C19 C24 -14.4(2) . . . . ?
 Fe2 N3 C3 C4 9.8(2) . . . . ?
 Fe2 N3 C3 C2 -114.09(18) . . . . ?
 Fe2 N6 C32 Na2 -63.97(19) . . . . ?
 Fe2 N6 C32 Na1 81.52(9) . . . . ?
 Fe2 N6 C32 C31 19.3(2) . . . . ?
 Fe2 N6 C32 C33 -161.3(2) . . . . ?
 Fe2 N4 C24 C19 25.3(2) . . . . ?
 Fe2 N4 C24 C23 -153.01(19) . . . . ?
 Fe2 N5 C5 C6 110.25(19) . . . . ?
 Fe2 N5 C5 C4 -13.4(2) . . . . ?
 Fe2 N5 C31 Na2 80.13(17) . . . . ?
 Fe2 N5 C31 Na1 -76.22(10) . . . . ?
 Fe2 N5 C31 C32 -14.5(2) . . . . ?
 Fe2 N5 C31 C36 166.24(18) . . . . ?
 Si3A N6 C32 Na2 102.9(2) . . . . ?
 Si3A N6 C32 Na1 -111.6(2) . . . . ?
 Si3A N6 C32 C31 -173.8(2) . . . . ?
 Si3A N6 C32 C33 5.6(3) . . . . ?
 Si2 N4 C24 C19 -148.76(18) . . . . ?
 Si2 N4 C24 C23 32.9(3) . . . . ?
 Si1 N2 C8 Na1 149.34(18) . . . . ?
 Si1 N2 C8 C7 -156.04(18) . . . . ?
 Si1 N2 C8 C9 23.7(4) . . . . ?
 Si3 N6 C32 Na2 89.4(2) . . . . ?
 Si3 N6 C32 Na1 -125.11(18) . . . . ?
 Si3 N6 C32 C31 172.67(16) . . . . ?
 Si3 N6 C32 C33 -7.9(3) . . . . ?
 Na2 O3 C52 C51 -21.9(5) . . . . ?
 Na2 O3 C53 C54 -103.2(3) . . . . ?
 Na2 O2 C48 C47 -31.0(4) . . . . ?
 Na2 O2 C49 C50 -78.7(2) . . . . ?
 Na2 C32 C31 Na1 -179.95(7) . . . . ?
 Na2 C32 C31 N5 118.14(18) . . . . ?
 Na2 C32 C31 C36 -62.48(18) . . . . ?
 Na2 C32 C33 C34 59.6(2) . . . . ?
 Na2 C31 C36 C35 -66.8(2) . . . . ?
 Na2 C36 C35 C34 -69.0(2) . . . . ?
 Na2 C33 C34 C35 62.8(2) . . . . ?
 Na2 C34 C35 C36 66.4(2) . . . . ?
 Na2 O3A C58 C57 -136(2) . . . . ?
 Na2 O3A C55 C56 142(2) . . . . ?
 Na1 O1 C45 C46 131.7(3) . . . . ?
 Na1 O1 C44 C43 -21.5(8) . . . . ?
 Na1 N6 C32 Na2 -145.49(15) . . . . ?
 Na1 N6 C32 C31 -62.21(17) . . . . ?
 Na1 N6 C32 C33 117.2(2) . . . . ?
 Na1 N1 C7 C8 -78.61(19) . . . . ?
 Na1 N1 C7 C12 99.6(2) . . . . ?
 Na1 N1 C1 C6 -1.1(3) . . . . ?
 Na1 N1 C1 C2 122.64(17) . . . . ?
 Na1 N5 C5 C6 6.5(2) . . . . ?
 Na1 N5 C5 C4 -117.17(16) . . . . ?
 Na1 N5 C31 Na2 156.35(13) . . . . ?
 Na1 N5 C31 C32 61.76(17) . . . . ?
 Na1 N5 C31 C36 -117.5(2) . . . . ?
 Na1 C32 C31 Na2 179.95(7) . . . . ?
 Na1 C32 C31 N5 -61.91(16) . . . . ?
 Na1 C32 C31 C36 117.47(19) . . . . ?
 Na1 C32 C33 Na2 -148.06(15) . . . . ?
 Na1 C32 C33 C34 -88.5(3) . . . . ?
 Na1 C31 C36 Na2 155.89(14) . . . . ?
 Na1 C31 C36 C35 89.1(2) . . . . ?
 Na1 C7 C8 N2 -64.6(2) . . . . ?
 Na1 C7 C8 C9 115.6(2) . . . . ?
 Na1 C7 C12 C11 -101.8(2) . . . . ?
 Na1 C8 C9 C10 72.3(3) . . . . ?
 Na1 O1A C45A C46A 43.4(17) . . . . ?
 Na1 O1A C44A C43A -146(3) . . . . ?
 N3 C19 C24 N4 -6.3(3) . . . . ?
 N3 C19 C24 C23 172.1(2) . . . . ?
 N6 C32 C31 Na2 -122.16(18) . . . . ?
 N6 C32 C31 Na1 57.89(17) . . . . ?
 N6 C32 C31 N5 -4.0(3) . . . . ?
 N6 C32 C31 C36 175.35(19) . . . . ?
 N6 C32 C33 Na2 124.5(2) . . . . ?
 N6 C32 C33 C34 -175.9(2) . . . . ?
 N4 C24 C23 C22 -177.1(2) . . . . ?
 N2 C8 C9 C10 177.7(2) . . . . ?
 N1 C7 C8 Na1 65.25(17) . . . . ?
 N1 C7 C8 N2 0.6(3) . . . . ?
 N1 C7 C8 C9 -179.1(2) . . . . ?
 N1 C7 C12 C11 -178.6(2) . . . . ?
 N1 C1 C2 C3 -72.5(2) . . . . ?
 N5 C5 C6 C1 -74.5(3) . . . . ?
 N5 C5 C4 C3 72.7(2) . . . . ?
 N5 C31 C36 Na2 -111.7(2) . . . . ?
 N5 C31 C36 C35 -178.5(2) . . . . ?
 C15A Si1 N2 Fe1 -89.7(8) . . . . ?
 C15A Si1 N2 C8 65.4(9) . . . . ?
 C5 N5 C31 Na2 -82.8(2) . . . . ?
 C5 N5 C31 Na1 120.84(18) . . . . ?
 C5 N5 C31 C32 -177.40(18) . . . . ?
 C5 N5 C31 C36 3.3(3) . . . . ?
 C5 C6 C1 N1 73.7(3) . . . . ?
 C5 C6 C1 C2 -49.2(3) . . . . ?
 C5 C4 C3 N3 -70.7(2) . . . . ?
 C5 C4 C3 C2 56.8(3) . . . . ?
 C32 C31 C36 Na2 68.98(18) . . . . ?
 C32 C31 C36 C35 2.2(3) . . . . ?
 C32 C33 C34 Na2 -63.6(2) . . . . ?
 C32 C33 C34 C35 -0.8(4) . . . . ?
 C31 N5 C5 C6 -88.8(2) . . . . ?
 C31 N5 C5 C4 147.57(19) . . . . ?
 C31 C32 C33 Na2 -56.07(18) . . . . ?
 C31 C32 C33 C34 3.5(3) . . . . ?
 C31 C36 C35 Na2 69.6(2) . . . . ?
 C31 C36 C35 C34 0.6(3) . . . . ?
 C7 N1 C1 C6 101.5(2) . . . . ?
 C7 N1 C1 C2 -134.7(2) . . . . ?
 C7 C8 C9 C10 -2.5(4) . . . . ?
 C7 C12 C11 C10 -1.6(4) . . . . ?
 C6 C5 C4 C3 -52.6(3) . . . . ?
 C6 C1 C2 C3 54.8(3) . . . . ?
 C8 C7 C12 C11 -0.5(4) . . . . ?
 C8 C9 C10 C11 0.5(4) . . . . ?
 C21 C20 C19 N3 -175.1(2) . . . . ?
 C21 C20 C19 C24 1.9(4) . . . . ?
 C21 C22 C23 C24 -1.0(4) . . . . ?
 C20 C21 C22 C23 -2.3(4) . . . . ?
 C20 C19 C24 N4 176.6(2) . . . . ?
 C20 C19 C24 C23 -4.9(3) . . . . ?
 C19 N3 C3 C4 -110.9(2) . . . . ?
 C19 N3 C3 C2 125.2(2) . . . . ?
 C19 C24 C23 C22 4.6(3) . . . . ?
 C12 C7 C8 Na1 -113.1(2) . . . . ?
 C12 C7 C8 N2 -177.7(2) . . . . ?
 C12 C7 C8 C9 2.5(4) . . . . ?
 C12 C11 C10 C9 1.6(4) . . . . ?
 C1 N1 C7 Na1 -125.1(2) . . . . ?
 C1 N1 C7 C8 156.3(2) . . . . ?
 C1 N1 C7 C12 -25.5(4) . . . . ?
 C1 C2 C3 N3 69.2(3) . . . . ?
 C1 C2 C3 C4 -58.1(3) . . . . ?
 C4 C5 C6 C1 48.4(3) . . . . ?
 C22 C21 C20 C19 1.8(4) . . . . ?
 C33 C32 C31 Na2 58.36(19) . . . . ?
 C33 C32 C31 Na1 -121.6(2) . . . . ?
 C33 C32 C31 N5 176.50(19) . . . . ?
 C33 C32 C31 C36 -4.1(3) . . . . ?
 C33 C34 C35 Na2 -67.8(2) . . . . ?
 C33 C34 C35 C36 -1.4(4) . . . . ?
 C27 Si2 N4 Fe2 -127.60(12) . . . . ?
 C27 Si2 N4 C24 45.7(2) . . . . ?
 C37 Si3 N6 Fe2 106.7(2) . . . . ?
 C37 Si3 N6 Na1 -151.9(2) . . . . ?
 C37 Si3 N6 C32 -44.9(3) . . . . ?
 C13 Si1 N2 Fe1 34.15(17) . . . . ?
 C13 Si1 N2 C8 -170.7(2) . . . . ?
 C48 O2 C49 C50 84.2(3) . . . . ?
 C38 Si3 N6 Fe2 -12.74(17) . . . . ?
 C38 Si3 N6 Na1 88.66(16) . . . . ?
 C38 Si3 N6 C32 -164.3(2) . . . . ?
 C15 Si1 N2 Fe1 -82.3(2) . . . . ?
 C15 Si1 N2 C8 72.9(3) . . . . ?
 C14 Si1 N2 Fe1 151.24(15) . . . . ?
 C14 Si1 N2 C8 -53.6(3) . . . . ?
 C39 Si3 N6 Fe2 -131.08(14) . . . . ?
 C39 Si3 N6 Na1 -29.67(18) . . . . ?
 C39 Si3 N6 C32 77.3(2) . . . . ?
 C52 O3 C53 C54 69.2(4) . . . . ?
 C53 O3 C52 C51 167.3(3) . . . . ?
 C45 O1 C44 C43 -173.5(8) . . . . ?
 C44 O1 C45 C46 -77.3(4) . . . . ?
 C39A Si3A N6 Fe2 -31.5(6) . . . . ?
 C39A Si3A N6 Na1 77.8(5) . . . . ?
 C39A Si3A N6 C32 167.3(5) . . . . ?
 C37A Si3A N6 Fe2 85.7(12) . . . . ?
 C37A Si3A N6 Na1 -165.0(11) . . . . ?
 C37A Si3A N6 C32 -75.5(12) . . . . ?
 C38A Si3A N6 Fe2 -148.9(8) . . . . ?
 C38A Si3A N6 Na1 -39.5(9) . . . . ?
 C38A Si3A N6 C32 50.0(9) . . . . ?
 C25 Si2 N4 Fe2 106.82(14) . . . . ?
 C25 Si2 N4 C24 -79.9(2) . . . . ?
 C26 Si2 N4 Fe2 -9.92(16) . . . . ?
 C26 Si2 N4 C24 163.3(2) . . . . ?
 C3 N3 C19 C20 -70.1(3) . . . . ?
 C3 N3 C19 C24 112.9(2) . . . . ?
 C49 O2 C48 C47 170.9(2) . . . . ?
 C45A O1A C44A C43A 58(3) . . . . ?
 C44A O1A C45A C46A -173.1(16) . . . . ?
 O3A C58 C57 C56 -27(4) . . . . ?
 O3A C55 C56 C57 -12(4) . . . . ?
 C58 O3A C55 C56 -5(3) . . . . ?
 C55 O3A C58 C57 18(4) . . . . ?
 C55 C56 C57 C58 21(3) . . . . ?

#===END
_olex2_submission_special_instructions  'No special instructions were received'
data_5
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C46 H74 Fe2 N6 O Si3 Zn, C6 H14'
_chemical_formula_sum              'C52 H88 Fe2 N6 O Si3 Zn'
_chemical_formula_weight           1074.62
_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' 0.0000 0.0000 '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' 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.3242 0.9375 '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/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     10.3835(18)
_cell_length_b                     18.015(2)
_cell_length_c                     30.663(7)
_cell_angle_alpha                  90
_cell_angle_beta                   91.703(6)
_cell_angle_gamma                  90
_cell_volume                       5733.3(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9018
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        15.145
_cell_measurement_theta_min        2.2355
_shelx_estimated_absorpt_T_max     0.990
_shelx_estimated_absorpt_T_min     0.932
_exptl_absorpt_coefficient_mu      0.507
_exptl_absorpt_correction_T_max    0.7193
_exptl_absorpt_correction_T_min    0.6278
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.245
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               2296
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1202
_diffrn_reflns_av_unetI/netI       0.1296
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         43
_diffrn_reflns_limit_l_min         -43
_diffrn_reflns_number              76362
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          14.120
_diffrn_reflns_theta_max           16.741
_diffrn_reflns_theta_min           1.174
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method         'omega and phi scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.40659
_diffrn_source                     synchrotron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10447
_reflns_number_total               17045
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection         'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           0.998
_refine_diff_density_min           -0.795
_refine_diff_density_rms           0.106
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       603
_refine_ls_number_reflns           17045
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1148
_refine_ls_R_factor_gt             0.0593
_refine_ls_restrained_S_all        1.015
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0399P)²+3.3302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1276
_refine_ls_wR_factor_ref           0.1480
_refine_special_details
;
Refinement of all F² against ALL reflections. THe weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically. The 
disordered solvent could not be located in the Fourier map and have been 
squeezed out by using PLATON/SQUEEZE. Note:Several reflections had to be 
omitted due to intensity overflow with synchrotron radiation.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C5(H5), C1(H1), C3(H3)
1.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C43(H43A,H43B), C2(H2A,H2B), C6(H6A,H6B), C46(H46A,H46B),
 C51(H51A,H51B), C44(H44A,H44B), C45(H45A,H45B), C50(H50A,H50B), C49(H49A,H49B),
  C48(H48A,H48B)
1.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C11(H11), C20(H20), C10(H10), C9(H9), C8(H8), C33(H33), C35(H35),
 C23(H23), C34(H34), C22(H22), C21(H21)
1.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C26(H26A,H26B,
 H26C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C), C16(H16A,H16B,H16C), C13(H13A,
 H13B,H13C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C),
 C52(H52A,H52B,H52C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Zn1 Zn 0.71345(3) 0.29332(2) 0.37345(2) 0.02015(9) Uani 1 1 d . . . . .
 Fe1 Fe 0.63796(4) 0.38565(2) 0.28876(2) 0.01493(10) Uani 1 1 d . . . . .
 Fe2 Fe 0.50143(4) 0.40065(2) 0.36318(2) 0.01761(11) Uani 1 1 d . . . . .
 Si1 Si 0.75248(8) 0.42464(4) 0.19542(3) 0.01843(18) Uani 1 1 d . . . . .
 Si3 Si 0.67322(8) 0.55787(5) 0.33737(3) 0.01998(19) Uani 1 1 d . . . . .
 Si2 Si 0.91894(8) 0.27306(5) 0.45093(3) 0.02209(19) Uani 1 1 d . . . . .
 O1 O 0.3943(2) 0.46153(12) 0.40546(7) 0.0238(5) Uani 1 1 d . . . . .
 N3 N 0.5229(2) 0.29866(13) 0.38875(8) 0.0173(5) Uani 1 1 d . . . . .
 N5 N 0.4499(2) 0.36459(13) 0.30013(8) 0.0177(5) Uani 1 1 d . . . . .
 N1 N 0.7009(2) 0.27947(13) 0.31150(8) 0.0170(5) Uani 1 1 d . . . . .
 N2 N 0.7649(2) 0.37513(14) 0.24358(8) 0.0183(5) Uani 1 1 d . . . . .
 N6 N 0.5751(2) 0.48278(13) 0.32231(8) 0.0171(5) Uani 1 1 d . . . . .
 N4 N 0.7627(2) 0.29136(14) 0.43311(8) 0.0210(6) Uani 1 1 d . . . . .
 C31 C 0.3782(3) 0.42985(16) 0.29182(10) 0.0178(6) Uani 1 1 d . . . . .
 C5 C 0.4513(3) 0.23561(16) 0.36643(10) 0.0199(6) Uani 1 1 d . . . . .
 H5 H 0.4106 0.2056 0.3898 0.024 Uiso 1 1 calc R U . . .
 C36 C 0.4496(3) 0.49569(16) 0.30267(10) 0.0181(6) Uani 1 1 d . . . . .
 C4 C 0.5459(3) 0.18410(16) 0.34308(10) 0.0202(6) Uani 1 1 d . . . . .
 H4A H 0.6169 0.1708 0.3639 0.024 Uiso 1 1 calc R U . . .
 H4B H 0.5002 0.1377 0.3348 0.024 Uiso 1 1 calc R U . . .
 C32 C 0.2518(3) 0.43549(18) 0.27607(11) 0.0233(7) Uani 1 1 d . . . . .
 H32 H 0.2028 0.3919 0.2703 0.028 Uiso 1 1 calc R U . . .
 C19 C 0.5275(3) 0.29483(16) 0.43535(10) 0.0191(6) Uani 1 1 d . . . . .
 C12 C 0.8514(3) 0.31938(16) 0.25544(10) 0.0170(6) Uani 1 1 d . . . . .
 C1 C 0.3925(3) 0.29125(16) 0.29174(10) 0.0195(6) Uani 1 1 d . . . . .
 H1 H 0.3179 0.2972 0.2706 0.023 Uiso 1 1 calc R U . . .
 C11 C 0.9712(3) 0.30875(17) 0.23616(10) 0.0202(6) Uani 1 1 d . . . . .
 H11 H 0.9968 0.3423 0.2141 0.024 Uiso 1 1 calc R U . . .
 C20 C 0.4162(3) 0.29329(18) 0.45927(11) 0.0255(7) Uani 1 1 d . . . . .
 H20 H 0.3352 0.2945 0.4441 0.031 Uiso 1 1 calc R U . . .
 C10 C 1.0534(3) 0.25109(17) 0.24818(11) 0.0222(7) Uani 1 1 d . . . . .
 H10 H 1.1328 0.2452 0.2340 0.027 Uiso 1 1 calc R U . . .
 C7 C 0.8205(3) 0.26966(16) 0.28929(10) 0.0180(6) Uani 1 1 d . . . . .
 C24 C 0.6505(3) 0.29259(17) 0.45738(10) 0.0211(6) Uani 1 1 d . . . . .
 C3 C 0.6041(3) 0.21761(16) 0.30210(10) 0.0194(6) Uani 1 1 d . . . . .
 H3 H 0.6516 0.1768 0.2874 0.023 Uiso 1 1 calc R U . . .
 C38 C 0.7264(3) 0.60899(18) 0.28861(12) 0.0274(7) Uani 1 1 d . . . . .
 H38A H 0.7780 0.5760 0.2707 0.041 Uiso 1 1 calc R U . . .
 H38B H 0.7785 0.6519 0.2978 0.041 Uiso 1 1 calc R U . . .
 H38C H 0.6508 0.6261 0.2715 0.041 Uiso 1 1 calc R U . . .
 C14 C 0.8891(3) 0.49167(17) 0.18754(11) 0.0251(7) Uani 1 1 d . . . . .
 H14A H 0.8939 0.5265 0.2121 0.038 Uiso 1 1 calc R U . . .
 H14B H 0.8743 0.5192 0.1603 0.038 Uiso 1 1 calc R U . . .
 H14C H 0.9703 0.4641 0.1862 0.038 Uiso 1 1 calc R U . . .
 C43 C 0.4293(3) 0.48300(19) 0.44998(11) 0.0270(7) Uani 1 1 d . . . . .
 H43A H 0.4769 0.5306 0.4505 0.032 Uiso 1 1 calc R U . . .
 H43B H 0.4834 0.4444 0.4645 0.032 Uiso 1 1 calc R U . . .
 C37 C 0.5858(4) 0.62341(19) 0.37416(12) 0.0332(8) Uani 1 1 d . . . . .
 H37A H 0.5582 0.6674 0.3575 0.050 Uiso 1 1 calc R U . . .
 H37B H 0.6435 0.6385 0.3984 0.050 Uiso 1 1 calc R U . . .
 H37C H 0.5101 0.5984 0.3856 0.050 Uiso 1 1 calc R U . . .
 C2 C 0.4931(3) 0.24090(17) 0.27098(11) 0.0211(7) Uani 1 1 d . . . . .
 H2A H 0.4493 0.1957 0.2597 0.025 Uiso 1 1 calc R U . . .
 H2B H 0.5293 0.2672 0.2458 0.025 Uiso 1 1 calc R U . . .
 C9 C 1.0202(3) 0.20206(18) 0.28079(11) 0.0231(7) Uani 1 1 d . . . . .
 H9 H 1.0755 0.1620 0.2888 0.028 Uiso 1 1 calc R U . . .
 C8 C 0.9048(3) 0.21255(17) 0.30139(10) 0.0215(6) Uani 1 1 d . . . . .
 H8 H 0.8825 0.1800 0.3243 0.026 Uiso 1 1 calc R U . . .
 C26 C 1.0219(3) 0.2991(2) 0.40442(12) 0.0297(8) Uani 1 1 d . . . . .
 H26A H 0.9914 0.2732 0.3780 0.045 Uiso 1 1 calc R U . . .
 H26B H 1.1114 0.2850 0.4112 0.045 Uiso 1 1 calc R U . . .
 H26C H 1.0170 0.3528 0.3997 0.045 Uiso 1 1 calc R U . . .
 C6 C 0.3436(3) 0.25823(16) 0.33382(11) 0.0208(6) Uani 1 1 d . . . . .
 H6A H 0.2905 0.2140 0.3266 0.025 Uiso 1 1 calc R U . . .
 H6B H 0.2874 0.2950 0.3478 0.025 Uiso 1 1 calc R U . . .
 C33 C 0.1967(3) 0.5051(2) 0.26871(12) 0.0299(8) Uani 1 1 d . . . . .
 H33 H 0.1105 0.5087 0.2576 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.7340(3) 0.36559(17) 0.14377(11) 0.0258(7) Uani 1 1 d . . . . .
 C42 C 0.8957(3) 0.4656(2) 0.34182(12) 0.0321(8) Uani 1 1 d . . . . .
 H42A H 0.8473 0.4189 0.3414 0.048 Uiso 1 1 calc R U . . .
 H42B H 0.9810 0.4575 0.3555 0.048 Uiso 1 1 calc R U . . .
 H42C H 0.9053 0.4832 0.3119 0.048 Uiso 1 1 calc R U . . .
 C46 C 0.2571(3) 0.4743(2) 0.39675(12) 0.0285(8) Uani 1 1 d . . . . .
 H46A H 0.2106 0.4267 0.3928 0.034 Uiso 1 1 calc R U . . .
 H46B H 0.2433 0.5049 0.3702 0.034 Uiso 1 1 calc R U . . .
 C27 C 0.9496(3) 0.1707(2) 0.46420(12) 0.0289(8) Uani 1 1 d . . . . .
 C40 C 0.7904(4) 0.4926(2) 0.41262(12) 0.0339(8) Uani 1 1 d . . . . .
 H40A H 0.7481 0.5311 0.4297 0.051 Uiso 1 1 calc R U . . .
 H40B H 0.8699 0.4768 0.4280 0.051 Uiso 1 1 calc R U . . .
 H40C H 0.7325 0.4500 0.4089 0.051 Uiso 1 1 calc R U . . .
 C35 C 0.3919(3) 0.56430(18) 0.29428(11) 0.0238(7) Uani 1 1 d . . . . .
 H35 H 0.4387 0.6087 0.3001 0.029 Uiso 1 1 calc R U . . .
 C39 C 0.8228(3) 0.52381(18) 0.36790(11) 0.0260(7) Uani 1 1 d . . . . .
 C16 C 0.6764(4) 0.4128(2) 0.10660(11) 0.0323(8) Uani 1 1 d . . . . .
 H16A H 0.5924 0.4321 0.1150 0.048 Uiso 1 1 calc R U . . .
 H16B H 0.6657 0.3823 0.0803 0.048 Uiso 1 1 calc R U . . .
 H16C H 0.7343 0.4544 0.1007 0.048 Uiso 1 1 calc R U . . .
 C23 C 0.6510(3) 0.2918(2) 0.50324(11) 0.0287(7) Uani 1 1 d . . . . .
 H23 H 0.7312 0.2926 0.5190 0.034 Uiso 1 1 calc R U . . .
 C34 C 0.2654(3) 0.56820(19) 0.27730(12) 0.0282(7) Uani 1 1 d . . . . .
 H34 H 0.2272 0.6153 0.2717 0.034 Uiso 1 1 calc R U . . .
 C13 C 0.6019(3) 0.48155(18) 0.19944(11) 0.0249(7) Uani 1 1 d . . . . .
 H13A H 0.5266 0.4487 0.1982 0.037 Uiso 1 1 calc R U . . .
 H13B H 0.5965 0.5168 0.1751 0.037 Uiso 1 1 calc R U . . .
 H13C H 0.6040 0.5088 0.2271 0.037 Uiso 1 1 calc R U . . .
 C22 C 0.5369(3) 0.2900(2) 0.52638(11) 0.0308(8) Uani 1 1 d . . . . .
 H22 H 0.5406 0.2887 0.5574 0.037 Uiso 1 1 calc R U . . .
 C21 C 0.4185(3) 0.29005(19) 0.50427(11) 0.0295(8) Uani 1 1 d . . . . .
 H21 H 0.3406 0.2879 0.5197 0.035 Uiso 1 1 calc R U . . .
 C25 C 0.9754(4) 0.3318(2) 0.49843(12) 0.0366(9) Uani 1 1 d . . . . .
 H25A H 0.9396 0.3819 0.4953 0.055 Uiso 1 1 calc R U . . .
 H25B H 1.0697 0.3344 0.4991 0.055 Uiso 1 1 calc R U . . .
 H25C H 0.9464 0.3096 0.5256 0.055 Uiso 1 1 calc R U . . .
 C51 C 0.7534(4) 0.2259(2) 0.64750(13) 0.0382(9) Uani 1 1 d . . . . .
 H51A H 0.6615 0.2279 0.6551 0.046 Uiso 1 1 calc R U . . .
 H51B H 0.8052 0.2215 0.6750 0.046 Uiso 1 1 calc R U . . .
 C29 C 1.0930(4) 0.1592(2) 0.47638(15) 0.0433(10) Uani 1 1 d . . . . .
 H29A H 1.1457 0.1757 0.4522 0.065 Uiso 1 1 calc R U . . .
 H29B H 1.1091 0.1064 0.4821 0.065 Uiso 1 1 calc R U . . .
 H29C H 1.1156 0.1881 0.5026 0.065 Uiso 1 1 calc R U . . .
 C44 C 0.3010(4) 0.4907(2) 0.47209(13) 0.0409(10) Uani 1 1 d . . . . .
 H44A H 0.2736 0.4427 0.4845 0.049 Uiso 1 1 calc R U . . .
 H44B H 0.3063 0.5282 0.4957 0.049 Uiso 1 1 calc R U . . .
 C18 C 0.8616(4) 0.3332(2) 0.12825(13) 0.0396(9) Uani 1 1 d . . . . .
 H18A H 0.9239 0.3735 0.1245 0.059 Uiso 1 1 calc R U . . .
 H18B H 0.8467 0.3076 0.1004 0.059 Uiso 1 1 calc R U . . .
 H18C H 0.8958 0.2979 0.1500 0.059 Uiso 1 1 calc R U . . .
 C45 C 0.2114(4) 0.5148(2) 0.43647(13) 0.0395(9) Uani 1 1 d . . . . .
 H45A H 0.2158 0.5692 0.4323 0.047 Uiso 1 1 calc R U . . .
 H45B H 0.1217 0.5008 0.4428 0.047 Uiso 1 1 calc R U . . .
 C52 C 0.7878(4) 0.2964(2) 0.62544(14) 0.0421(10) Uani 1 1 d . . . . .
 H52A H 0.7374 0.3011 0.5981 0.063 Uiso 1 1 calc R U . . .
 H52B H 0.8799 0.2961 0.6192 0.063 Uiso 1 1 calc R U . . .
 H52C H 0.7690 0.3384 0.6445 0.063 Uiso 1 1 calc R U . . .
 C17 C 0.6403(4) 0.3009(2) 0.15239(13) 0.0434(10) Uani 1 1 d . . . . .
 H17A H 0.6791 0.2674 0.1742 0.065 Uiso 1 1 calc R U . . .
 H17B H 0.6230 0.2736 0.1252 0.065 Uiso 1 1 calc R U . . .
 H17C H 0.5594 0.3208 0.1632 0.065 Uiso 1 1 calc R U . . .
 C30 C 0.9151(4) 0.1238(2) 0.42379(14) 0.0404(9) Uani 1 1 d . . . . .
 H30A H 0.8239 0.1308 0.4157 0.061 Uiso 1 1 calc R U . . .
 H30B H 0.9312 0.0713 0.4303 0.061 Uiso 1 1 calc R U . . .
 H30C H 0.9683 0.1393 0.3995 0.061 Uiso 1 1 calc R U . . .
 C50 C 0.7754(4) 0.1573(2) 0.61985(13) 0.0359(9) Uani 1 1 d . . . . .
 H50A H 0.7173 0.1595 0.5937 0.043 Uiso 1 1 calc R U . . .
 H50B H 0.8651 0.1581 0.6098 0.043 Uiso 1 1 calc R U . . .
 C49 C 0.7530(4) 0.0850(2) 0.64337(14) 0.0382(9) Uani 1 1 d . . . . .
 H49A H 0.6616 0.0827 0.6517 0.046 Uiso 1 1 calc R U . . .
 H49B H 0.8066 0.0844 0.6706 0.046 Uiso 1 1 calc R U . . .
 C28 C 0.8695(5) 0.1454(2) 0.50251(15) 0.0499(11) Uani 1 1 d . . . . .
 H28A H 0.8938 0.1744 0.5285 0.075 Uiso 1 1 calc R U . . .
 H28B H 0.8854 0.0927 0.5082 0.075 Uiso 1 1 calc R U . . .
 H28C H 0.7778 0.1530 0.4953 0.075 Uiso 1 1 calc R U . . .
 C41 C 0.9121(4) 0.5914(2) 0.37515(15) 0.0450(11) Uani 1 1 d . . . . .
 H41A H 0.9396 0.6101 0.3469 0.068 Uiso 1 1 calc R U . . .
 H41B H 0.9879 0.5765 0.3929 0.068 Uiso 1 1 calc R U . . .
 H41C H 0.8655 0.6305 0.3903 0.068 Uiso 1 1 calc R U . . .
 C47 C 0.7631(4) -0.0557(2) 0.64111(18) 0.0548(13) Uani 1 1 d . . . . .
 H47A H 0.7900 -0.0973 0.6229 0.082 Uiso 1 1 calc R U . . .
 H47B H 0.6717 -0.0611 0.6476 0.082 Uiso 1 1 calc R U . . .
 H47C H 0.8145 -0.0554 0.6684 0.082 Uiso 1 1 calc R U . . .
 C48 C 0.7834(4) 0.0164(2) 0.61702(15) 0.0473(11) Uani 1 1 d . . . . .
 H48A H 0.7284 0.0164 0.5901 0.057 Uiso 1 1 calc R U . . .
 H48B H 0.8742 0.0191 0.6082 0.057 Uiso 1 1 calc R U . . .


_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
 Zn1 Fe2 2.9399(6) . ?
 Zn1 N3 2.049(2) . ?
 Zn1 N1 1.917(3) . ?
 Zn1 N4 1.885(3) . ?
 Fe1 Fe2 2.7353(7) . ?
 Fe1 N5 2.030(3) . ?
 Fe1 N1 2.132(2) . ?
 Fe1 N2 1.950(3) . ?
 Fe1 N6 2.141(2) . ?
 Fe2 O1 2.051(2) . ?
 Fe2 N3 2.008(3) . ?
 Fe2 N5 2.094(3) . ?
 Fe2 N6 2.098(3) . ?
 Si1 N2 1.727(3) . ?
 Si1 C14 1.884(3) . ?
 Si1 C15 1.913(3) . ?
 Si1 C13 1.877(3) . ?
 Si3 N6 1.747(3) . ?
 Si3 C38 1.854(3) . ?
 Si3 C37 1.885(3) . ?
 Si3 C39 1.892(3) . ?
 Si2 N4 1.728(3) . ?
 Si2 C26 1.868(3) . ?
 Si2 C27 1.913(4) . ?
 Si2 C25 1.880(4) . ?
 O1 C43 1.455(4) . ?
 O1 C46 1.460(4) . ?
 N3 C5 1.510(4) . ?
 N3 C19 1.430(4) . ?
 N5 C31 1.411(4) . ?
 N5 C1 1.469(4) . ?
 N1 C7 1.446(4) . ?
 N1 C3 1.522(4) . ?
 N2 C12 1.389(4) . ?
 N6 C36 1.438(4) . ?
 N4 C24 1.401(4) . ?
 C31 C36 1.433(4) . ?
 C31 C32 1.389(4) . ?
 C5 H5 1.0000 . ?
 C5 C4 1.543(4) . ?
 C5 C6 1.533(4) . ?
 C36 C35 1.394(4) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C3 1.534(4) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.395(5) . ?
 C19 C20 1.387(4) . ?
 C19 C24 1.428(4) . ?
 C12 C11 1.407(4) . ?
 C12 C7 1.415(4) . ?
 C1 H1 1.0000 . ?
 C1 C2 1.535(4) . ?
 C1 C6 1.522(4) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.387(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.381(5) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.385(5) . ?
 C7 C8 1.394(4) . ?
 C24 C23 1.406(5) . ?
 C3 H3 1.0000 . ?
 C3 C2 1.533(4) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C44 1.519(5) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.384(4) . ?
 C8 H8 0.9500 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C33 H33 0.9500 . ?
 C33 C34 1.363(5) . ?
 C15 C16 1.530(5) . ?
 C15 C18 1.536(5) . ?
 C15 C17 1.545(5) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C42 C39 1.532(5) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C45 1.507(5) . ?
 C27 C29 1.539(5) . ?
 C27 C30 1.533(5) . ?
 C27 C28 1.529(5) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C40 C39 1.529(5) . ?
 C35 H35 0.9500 . ?
 C35 C34 1.400(5) . ?
 C39 C41 1.542(5) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.400(5) . ?
 C34 H34 0.9500 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C22 H22 0.9500 . ?
 C22 C21 1.387(5) . ?
 C21 H21 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.487(6) . ?
 C51 C50 1.520(5) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C45 1.478(6) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C49 1.511(5) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C48 1.514(6) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C47 C48 1.512(6) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 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
 N3 Zn1 Fe2 43.00(7) . . ?
 N1 Zn1 Fe2 87.17(7) . . ?
 N1 Zn1 N3 101.25(10) . . ?
 N4 Zn1 Fe2 107.27(8) . . ?
 N4 Zn1 N3 90.84(10) . . ?
 N4 Zn1 N1 165.46(11) . . ?
 N5 Fe1 Fe2 49.46(7) . . ?
 N5 Fe1 N1 93.61(10) . . ?
 N5 Fe1 N6 76.22(10) . . ?
 N1 Fe1 Fe2 88.69(7) . . ?
 N1 Fe1 N6 132.14(10) . . ?
 N2 Fe1 Fe2 168.67(8) . . ?
 N2 Fe1 N5 141.08(11) . . ?
 N2 Fe1 N1 86.45(10) . . ?
 N2 Fe1 N6 130.01(10) . . ?
 N6 Fe1 Fe2 49.13(7) . . ?
 Fe1 Fe2 Zn1 67.630(17) . . ?
 O1 Fe2 Zn1 134.63(7) . . ?
 O1 Fe2 Fe1 152.18(7) . . ?
 O1 Fe2 N5 128.38(9) . . ?
 O1 Fe2 N6 102.40(10) . . ?
 N3 Fe2 Zn1 44.12(7) . . ?
 N3 Fe2 Fe1 100.44(7) . . ?
 N3 Fe2 O1 107.37(10) . . ?
 N3 Fe2 N5 95.67(10) . . ?
 N3 Fe2 N6 147.20(10) . . ?
 N5 Fe2 Zn1 93.72(7) . . ?
 N5 Fe2 Fe1 47.44(7) . . ?
 N5 Fe2 N6 75.82(10) . . ?
 N6 Fe2 Zn1 104.04(7) . . ?
 N6 Fe2 Fe1 50.51(7) . . ?
 N2 Si1 C14 113.80(14) . . ?
 N2 Si1 C15 115.08(14) . . ?
 N2 Si1 C13 105.49(14) . . ?
 C14 Si1 C15 107.91(15) . . ?
 C13 Si1 C14 106.88(15) . . ?
 C13 Si1 C15 107.15(16) . . ?
 N6 Si3 C38 110.89(14) . . ?
 N6 Si3 C37 110.84(15) . . ?
 N6 Si3 C39 110.09(13) . . ?
 C38 Si3 C37 109.38(16) . . ?
 C38 Si3 C39 107.47(16) . . ?
 C37 Si3 C39 108.08(17) . . ?
 N4 Si2 C26 105.31(15) . . ?
 N4 Si2 C27 113.56(14) . . ?
 N4 Si2 C25 113.95(15) . . ?
 C26 Si2 C27 108.02(16) . . ?
 C26 Si2 C25 106.12(17) . . ?
 C25 Si2 C27 109.37(17) . . ?
 C43 O1 Fe2 127.59(19) . . ?
 C43 O1 C46 110.2(2) . . ?
 C46 O1 Fe2 120.92(19) . . ?
 Fe2 N3 Zn1 92.88(10) . . ?
 C5 N3 Zn1 109.07(18) . . ?
 C5 N3 Fe2 117.64(19) . . ?
 C19 N3 Zn1 102.85(18) . . ?
 C19 N3 Fe2 115.74(18) . . ?
 C19 N3 C5 114.7(2) . . ?
 Fe1 N5 Fe2 83.10(9) . . ?
 C31 N5 Fe1 108.58(18) . . ?
 C31 N5 Fe2 91.57(18) . . ?
 C31 N5 C1 120.6(2) . . ?
 C1 N5 Fe1 121.69(19) . . ?
 C1 N5 Fe2 122.15(19) . . ?
 Zn1 N1 Fe1 102.62(11) . . ?
 C7 N1 Zn1 116.65(19) . . ?
 C7 N1 Fe1 102.41(18) . . ?
 C7 N1 C3 113.2(2) . . ?
 C3 N1 Zn1 107.95(18) . . ?
 C3 N1 Fe1 113.63(18) . . ?
 Si1 N2 Fe1 121.52(14) . . ?
 C12 N2 Fe1 109.27(19) . . ?
 C12 N2 Si1 129.0(2) . . ?
 Fe2 N6 Fe1 80.35(9) . . ?
 Si3 N6 Fe1 125.17(13) . . ?
 Si3 N6 Fe2 127.45(14) . . ?
 C36 N6 Fe1 102.49(18) . . ?
 C36 N6 Fe2 91.27(17) . . ?
 C36 N6 Si3 119.96(19) . . ?
 Si2 N4 Zn1 122.37(14) . . ?
 C24 N4 Zn1 108.0(2) . . ?
 C24 N4 Si2 128.5(2) . . ?
 N5 C31 C36 112.4(3) . . ?
 C32 C31 N5 127.8(3) . . ?
 C32 C31 C36 119.8(3) . . ?
 N3 C5 H5 107.2 . . ?
 N3 C5 C4 110.5(2) . . ?
 N3 C5 C6 115.8(2) . . ?
 C4 C5 H5 107.2 . . ?
 C6 C5 H5 107.2 . . ?
 C6 C5 C4 108.6(3) . . ?
 C31 C36 N6 114.8(3) . . ?
 C35 C36 N6 126.9(3) . . ?
 C35 C36 C31 118.3(3) . . ?
 C5 C4 H4A 108.6 . . ?
 C5 C4 H4B 108.6 . . ?
 H4A C4 H4B 107.6 . . ?
 C3 C4 C5 114.5(2) . . ?
 C3 C4 H4A 108.6 . . ?
 C3 C4 H4B 108.6 . . ?
 C31 C32 H32 120.0 . . ?
 C31 C32 C33 120.1(3) . . ?
 C33 C32 H32 120.0 . . ?
 C20 C19 N3 121.7(3) . . ?
 C20 C19 C24 119.8(3) . . ?
 C24 C19 N3 118.5(3) . . ?
 N2 C12 C11 124.2(3) . . ?
 N2 C12 C7 119.4(3) . . ?
 C11 C12 C7 116.4(3) . . ?
 N5 C1 H1 108.6 . . ?
 N5 C1 C2 109.1(2) . . ?
 N5 C1 C6 110.3(2) . . ?
 C2 C1 H1 108.6 . . ?
 C6 C1 H1 108.6 . . ?
 C6 C1 C2 111.6(3) . . ?
 C12 C11 H11 118.8 . . ?
 C10 C11 C12 122.4(3) . . ?
 C10 C11 H11 118.8 . . ?
 C19 C20 H20 118.7 . . ?
 C21 C20 C19 122.6(3) . . ?
 C21 C20 H20 118.7 . . ?
 C11 C10 H10 119.8 . . ?
 C9 C10 C11 120.3(3) . . ?
 C9 C10 H10 119.8 . . ?
 C12 C7 N1 119.0(3) . . ?
 C8 C7 N1 120.4(3) . . ?
 C8 C7 C12 120.6(3) . . ?
 N4 C24 C19 119.7(3) . . ?
 N4 C24 C23 123.5(3) . . ?
 C23 C24 C19 116.8(3) . . ?
 N1 C3 C4 114.0(2) . . ?
 N1 C3 H3 107.0 . . ?
 N1 C3 C2 113.4(2) . . ?
 C4 C3 H3 107.0 . . ?
 C2 C3 C4 108.1(3) . . ?
 C2 C3 H3 107.0 . . ?
 Si3 C38 H38A 109.5 . . ?
 Si3 C38 H38B 109.5 . . ?
 Si3 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 Si1 C14 H14A 109.5 . . ?
 Si1 C14 H14B 109.5 . . ?
 Si1 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 O1 C43 H43A 110.9 . . ?
 O1 C43 H43B 110.9 . . ?
 O1 C43 C44 104.2(3) . . ?
 H43A C43 H43B 108.9 . . ?
 C44 C43 H43A 110.9 . . ?
 C44 C43 H43B 110.9 . . ?
 Si3 C37 H37A 109.5 . . ?
 Si3 C37 H37B 109.5 . . ?
 Si3 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C1 C2 H2A 108.7 . . ?
 C1 C2 H2B 108.7 . . ?
 C3 C2 C1 114.3(3) . . ?
 C3 C2 H2A 108.7 . . ?
 C3 C2 H2B 108.7 . . ?
 H2A C2 H2B 107.6 . . ?
 C10 C9 H9 120.7 . . ?
 C8 C9 C10 118.7(3) . . ?
 C8 C9 H9 120.7 . . ?
 C7 C8 H8 119.2 . . ?
 C9 C8 C7 121.6(3) . . ?
 C9 C8 H8 119.2 . . ?
 Si2 C26 H26A 109.5 . . ?
 Si2 C26 H26B 109.5 . . ?
 Si2 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C5 C6 H6A 108.8 . . ?
 C5 C6 H6B 108.8 . . ?
 C1 C6 C5 113.7(3) . . ?
 C1 C6 H6A 108.8 . . ?
 C1 C6 H6B 108.8 . . ?
 H6A C6 H6B 107.7 . . ?
 C32 C33 H33 119.7 . . ?
 C34 C33 C32 120.6(3) . . ?
 C34 C33 H33 119.7 . . ?
 C16 C15 Si1 109.6(2) . . ?
 C16 C15 C18 107.6(3) . . ?
 C16 C15 C17 108.2(3) . . ?
 C18 C15 Si1 113.7(2) . . ?
 C18 C15 C17 108.7(3) . . ?
 C17 C15 Si1 109.0(2) . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C42 H42A 109.5 . . ?
 C39 C42 H42B 109.5 . . ?
 C39 C42 H42C 109.5 . . ?
 O1 C46 H46A 110.8 . . ?
 O1 C46 H46B 110.8 . . ?
 O1 C46 C45 104.9(3) . . ?
 H46A C46 H46B 108.8 . . ?
 C45 C46 H46A 110.8 . . ?
 C45 C46 H46B 110.8 . . ?
 C29 C27 Si2 109.6(3) . . ?
 C30 C27 Si2 109.0(2) . . ?
 C30 C27 C29 108.8(3) . . ?
 C28 C27 Si2 111.1(3) . . ?
 C28 C27 C29 108.6(3) . . ?
 C28 C27 C30 109.7(3) . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 C36 C35 H35 119.8 . . ?
 C36 C35 C34 120.4(3) . . ?
 C34 C35 H35 119.8 . . ?
 C42 C39 Si3 112.0(2) . . ?
 C42 C39 C41 108.2(3) . . ?
 C40 C39 Si3 111.3(2) . . ?
 C40 C39 C42 110.0(3) . . ?
 C40 C39 C41 107.9(3) . . ?
 C41 C39 Si3 107.2(2) . . ?
 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 . . ?
 C24 C23 H23 119.0 . . ?
 C22 C23 C24 121.9(3) . . ?
 C22 C23 H23 119.0 . . ?
 C33 C34 C35 120.7(3) . . ?
 C33 C34 H34 119.7 . . ?
 C35 C34 H34 119.7 . . ?
 Si1 C13 H13A 109.5 . . ?
 Si1 C13 H13B 109.5 . . ?
 Si1 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C23 C22 H22 119.9 . . ?
 C21 C22 C23 120.3(3) . . ?
 C21 C22 H22 119.9 . . ?
 C20 C21 C22 118.5(3) . . ?
 C20 C21 H21 120.7 . . ?
 C22 C21 H21 120.7 . . ?
 Si2 C25 H25A 109.5 . . ?
 Si2 C25 H25B 109.5 . . ?
 Si2 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 H51A C51 H51B 107.7 . . ?
 C52 C51 H51A 108.9 . . ?
 C52 C51 H51B 108.9 . . ?
 C52 C51 C50 113.5(3) . . ?
 C50 C51 H51A 108.9 . . ?
 C50 C51 H51B 108.9 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C43 C44 H44A 111.0 . . ?
 C43 C44 H44B 111.0 . . ?
 H44A C44 H44B 109.0 . . ?
 C45 C44 C43 103.8(3) . . ?
 C45 C44 H44A 111.0 . . ?
 C45 C44 H44B 111.0 . . ?
 C15 C18 H18A 109.5 . . ?
 C15 C18 H18B 109.5 . . ?
 C15 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C46 C45 H45A 110.9 . . ?
 C46 C45 H45B 110.9 . . ?
 C44 C45 C46 104.4(3) . . ?
 C44 C45 H45A 110.9 . . ?
 C44 C45 H45B 110.9 . . ?
 H45A C45 H45B 108.9 . . ?
 C51 C52 H52A 109.5 . . ?
 C51 C52 H52B 109.5 . . ?
 C51 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 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 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C51 C50 H50A 108.7 . . ?
 C51 C50 H50B 108.7 . . ?
 H50A C50 H50B 107.6 . . ?
 C49 C50 C51 114.0(3) . . ?
 C49 C50 H50A 108.7 . . ?
 C49 C50 H50B 108.7 . . ?
 C50 C49 H49A 108.7 . . ?
 C50 C49 H49B 108.7 . . ?
 C50 C49 C48 114.3(3) . . ?
 H49A C49 H49B 107.6 . . ?
 C48 C49 H49A 108.7 . . ?
 C48 C49 H49B 108.7 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C48 C47 H47A 109.5 . . ?
 C48 C47 H47B 109.5 . . ?
 C48 C47 H47C 109.5 . . ?
 C49 C48 H48A 108.8 . . ?
 C49 C48 H48B 108.8 . . ?
 C47 C48 C49 113.9(4) . . ?
 C47 C48 H48A 108.8 . . ?
 C47 C48 H48B 108.8 . . ?
 H48A C48 H48B 107.7 . . ?

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
 Zn1 N3 C5 C4 5.1(3) . . . . ?
 Zn1 N3 C5 C6 -118.9(2) . . . . ?
 Zn1 N3 C19 C20 -177.0(3) . . . . ?
 Zn1 N3 C19 C24 3.0(3) . . . . ?
 Zn1 N1 C7 C12 -122.2(2) . . . . ?
 Zn1 N1 C7 C8 57.1(3) . . . . ?
 Zn1 N1 C3 C4 -0.4(3) . . . . ?
 Zn1 N1 C3 C2 123.9(2) . . . . ?
 Zn1 N4 C24 C19 0.1(3) . . . . ?
 Zn1 N4 C24 C23 -179.8(3) . . . . ?
 Fe1 N5 C31 C36 -33.5(3) . . . . ?
 Fe1 N5 C31 C32 148.0(3) . . . . ?
 Fe1 N5 C1 C2 -4.2(3) . . . . ?
 Fe1 N5 C1 C6 118.7(2) . . . . ?
 Fe1 N1 C7 C12 -11.1(3) . . . . ?
 Fe1 N1 C7 C8 168.2(2) . . . . ?
 Fe1 N1 C3 C4 -113.5(2) . . . . ?
 Fe1 N1 C3 C2 10.8(3) . . . . ?
 Fe1 N2 C12 C11 -164.3(2) . . . . ?
 Fe1 N2 C12 C7 15.0(3) . . . . ?
 Fe1 N6 C36 C31 36.1(3) . . . . ?
 Fe1 N6 C36 C35 -145.2(3) . . . . ?
 Fe2 Zn1 N4 Si2 -149.27(14) . . . . ?
 Fe2 Zn1 N4 C24 41.8(2) . . . . ?
 Fe2 O1 C43 C44 -152.4(2) . . . . ?
 Fe2 O1 C46 C45 175.3(2) . . . . ?
 Fe2 N3 C5 C4 109.1(2) . . . . ?
 Fe2 N3 C5 C6 -15.0(3) . . . . ?
 Fe2 N3 C19 C20 83.4(3) . . . . ?
 Fe2 N3 C19 C24 -96.6(3) . . . . ?
 Fe2 N5 C31 C36 49.7(2) . . . . ?
 Fe2 N5 C31 C32 -128.8(3) . . . . ?
 Fe2 N5 C1 C2 -107.0(2) . . . . ?
 Fe2 N5 C1 C6 16.0(3) . . . . ?
 Fe2 N6 C36 C31 -44.3(3) . . . . ?
 Fe2 N6 C36 C35 134.4(3) . . . . ?
 Si1 N2 C12 C11 21.6(4) . . . . ?
 Si1 N2 C12 C7 -159.1(2) . . . . ?
 Si3 N6 C36 C31 -179.9(2) . . . . ?
 Si3 N6 C36 C35 -1.2(4) . . . . ?
 Si2 N4 C24 C19 -168.0(2) . . . . ?
 Si2 N4 C24 C23 12.1(5) . . . . ?
 O1 C43 C44 C45 -30.9(4) . . . . ?
 O1 C46 C45 C44 -26.9(4) . . . . ?
 N3 Zn1 N4 Si2 170.32(17) . . . . ?
 N3 Zn1 N4 C24 1.4(2) . . . . ?
 N3 C5 C4 C3 -71.5(3) . . . . ?
 N3 C5 C6 C1 71.8(3) . . . . ?
 N3 C19 C20 C21 -179.6(3) . . . . ?
 N3 C19 C24 N4 -2.4(4) . . . . ?
 N3 C19 C24 C23 177.5(3) . . . . ?
 N5 C31 C36 N6 -3.9(4) . . . . ?
 N5 C31 C36 C35 177.3(3) . . . . ?
 N5 C31 C32 C33 -178.4(3) . . . . ?
 N5 C1 C2 C3 70.3(3) . . . . ?
 N5 C1 C6 C5 -69.7(3) . . . . ?
 N1 Zn1 N4 Si2 23.9(5) . . . . ?
 N1 Zn1 N4 C24 -145.1(4) . . . . ?
 N1 C7 C8 C9 -179.8(3) . . . . ?
 N1 C3 C2 C1 -74.6(3) . . . . ?
 N2 C12 C11 C10 -178.2(3) . . . . ?
 N2 C12 C7 N1 -1.6(4) . . . . ?
 N2 C12 C7 C8 179.0(3) . . . . ?
 N6 Si3 C39 C42 54.7(3) . . . . ?
 N6 Si3 C39 C40 -69.0(3) . . . . ?
 N6 Si3 C39 C41 173.2(3) . . . . ?
 N6 C36 C35 C34 -176.1(3) . . . . ?
 N4 C24 C23 C22 -177.3(3) . . . . ?
 C31 N5 C1 C2 138.9(3) . . . . ?
 C31 N5 C1 C6 -98.2(3) . . . . ?
 C31 C36 C35 C34 2.5(5) . . . . ?
 C31 C32 C33 C34 -0.7(5) . . . . ?
 C5 N3 C19 C20 -58.7(4) . . . . ?
 C5 N3 C19 C24 121.3(3) . . . . ?
 C5 C4 C3 N1 71.0(3) . . . . ?
 C5 C4 C3 C2 -56.1(3) . . . . ?
 C36 C31 C32 C33 3.3(5) . . . . ?
 C36 C35 C34 C33 0.0(5) . . . . ?
 C4 C5 C6 C1 -53.2(3) . . . . ?
 C4 C3 C2 C1 52.8(3) . . . . ?
 C32 C31 C36 N6 174.6(3) . . . . ?
 C32 C31 C36 C35 -4.1(4) . . . . ?
 C32 C33 C34 C35 -1.0(5) . . . . ?
 C19 N3 C5 C4 -109.6(3) . . . . ?
 C19 N3 C5 C6 126.4(3) . . . . ?
 C19 C20 C21 C22 1.5(5) . . . . ?
 C19 C24 C23 C22 2.8(5) . . . . ?
 C12 C11 C10 C9 -1.2(5) . . . . ?
 C12 C7 C8 C9 -0.5(5) . . . . ?
 C1 N5 C31 C36 179.1(3) . . . . ?
 C1 N5 C31 C32 0.6(5) . . . . ?
 C11 C12 C7 N1 177.7(3) . . . . ?
 C11 C12 C7 C8 -1.6(4) . . . . ?
 C11 C10 C9 C8 -1.0(5) . . . . ?
 C20 C19 C24 N4 177.6(3) . . . . ?
 C20 C19 C24 C23 -2.5(4) . . . . ?
 C10 C9 C8 C7 1.8(5) . . . . ?
 C7 N1 C3 C4 130.3(3) . . . . ?
 C7 N1 C3 C2 -105.5(3) . . . . ?
 C7 C12 C11 C10 2.5(4) . . . . ?
 C24 C19 C20 C21 0.4(5) . . . . ?
 C24 C23 C22 C21 -1.0(6) . . . . ?
 C3 N1 C7 C12 111.6(3) . . . . ?
 C3 N1 C7 C8 -69.0(4) . . . . ?
 C38 Si3 N6 Fe1 67.7(2) . . . . ?
 C38 Si3 N6 Fe2 174.10(17) . . . . ?
 C38 Si3 N6 C36 -67.6(3) . . . . ?
 C38 Si3 C39 C42 -66.2(3) . . . . ?
 C38 Si3 C39 C40 170.2(2) . . . . ?
 C38 Si3 C39 C41 52.3(3) . . . . ?
 C14 Si1 N2 Fe1 116.29(17) . . . . ?
 C14 Si1 N2 C12 -70.2(3) . . . . ?
 C43 O1 C46 C45 7.4(4) . . . . ?
 C43 C44 C45 C46 35.6(4) . . . . ?
 C37 Si3 N6 Fe1 -170.56(17) . . . . ?
 C37 Si3 N6 Fe2 -64.2(2) . . . . ?
 C37 Si3 N6 C36 54.1(3) . . . . ?
 C37 Si3 C39 C42 175.9(2) . . . . ?
 C37 Si3 C39 C40 52.2(3) . . . . ?
 C37 Si3 C39 C41 -65.6(3) . . . . ?
 C2 C1 C6 C5 51.8(3) . . . . ?
 C26 Si2 N4 Zn1 24.3(2) . . . . ?
 C26 Si2 N4 C24 -169.1(3) . . . . ?
 C6 C5 C4 C3 56.6(3) . . . . ?
 C6 C1 C2 C3 -51.9(3) . . . . ?
 C15 Si1 N2 Fe1 -118.44(17) . . . . ?
 C15 Si1 N2 C12 55.0(3) . . . . ?
 C46 O1 C43 C44 14.4(4) . . . . ?
 C27 Si2 N4 Zn1 -93.6(2) . . . . ?
 C27 Si2 N4 C24 72.9(3) . . . . ?
 C39 Si3 N6 Fe1 -51.0(2) . . . . ?
 C39 Si3 N6 Fe2 55.3(2) . . . . ?
 C39 Si3 N6 C36 173.6(2) . . . . ?
 C23 C22 C21 C20 -1.2(5) . . . . ?
 C13 Si1 N2 Fe1 -0.6(2) . . . . ?
 C13 Si1 N2 C12 172.9(3) . . . . ?
 C25 Si2 N4 Zn1 140.23(19) . . . . ?
 C25 Si2 N4 C24 -53.2(3) . . . . ?
 C51 C50 C49 C48 -176.1(3) . . . . ?
 C52 C51 C50 C49 174.5(3) . . . . ?
 C50 C49 C48 C47 178.9(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
data_6
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C47 H71 Fe2 N7 Si3 Zn, C3 H7'
_chemical_formula_sum              'C50 H78 Fe2 N7 Si3 Zn'
_chemical_formula_weight           1038.53
_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' 0.0000 0.0000 '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' 0.1940 0.2970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0260 0.0220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2550 0.5200 '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                     10.6298(8)
_cell_length_b                     11.1655(9)
_cell_length_c                     23.6682(18)
_cell_angle_alpha                  98.248(2)
_cell_angle_beta                   101.941(2)
_cell_angle_gamma                  101.506(2)
_cell_volume                       2642.6(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9310
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        14.0205
_cell_measurement_theta_min        2.4145
_shelx_estimated_absorpt_T_max     0.996
_shelx_estimated_absorpt_T_min     0.965
_exptl_absorpt_coefficient_mu      0.213
_exptl_absorpt_correction_T_max    0.7438
_exptl_absorpt_correction_T_min    0.6331
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.305
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               1102
_exptl_crystal_size_max            0.17
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0470
_diffrn_reflns_av_unetI/netI       0.0320
_diffrn_reflns_Laue_measured_fraction_full  0.950
_diffrn_reflns_Laue_measured_fraction_max  0.950
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              55818
_diffrn_reflns_point_group_measured_fraction_full  0.950
_diffrn_reflns_point_group_measured_fraction_max  0.950
_diffrn_reflns_theta_full          14.031
_diffrn_reflns_theta_max           14.031
_diffrn_reflns_theta_min           1.383
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.950
_diffrn_measured_fraction_theta_max  0.950
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method         'omega and phi scans'
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.40651
_diffrn_source                     synchrotron
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7925
_reflns_number_total               8937
_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         'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection         'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           1.435
_refine_diff_density_min           -0.699
_refine_diff_density_rms           0.078
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.094
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       584
_refine_ls_number_reflns           8937
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0512
_refine_ls_R_factor_gt             0.0441
_refine_ls_restrained_S_all        1.094
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
# end Validation Reply Form
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0343P)²+7.0273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1067
_refine_ls_wR_factor_ref           0.1106
_refine_special_details
;
Refinement of all F² against ALL reflections. The weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C5(H5A,H5B), C50(H50A,H50B), C49(H49A,H49B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C47(H47), C43(H43), C10(H10), C46(H46), C23(H23), C9(H9), C35(H35),
 C32(H32), C45(H45), C21(H21), C22(H22), C33(H33), C34(H34), C8(H8), C20(H20),
 C44(H44)
1.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C41(H41A,H41B,H41C), C29(H29A,H29B,
 H29C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C30(H30A,
 H30B,H30C), C28(H28A,H28B,H28C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C37(H37A,H37B,H37C), C16(H16A,H16B,
 H16C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Zn1 Zn 0.49998(4) 0.74630(3) 0.77307(2) 0.01977(11) Uani 1 1 d . . . . .
 Fe2 Fe 0.23360(4) 0.63633(4) 0.70269(2) 0.01341(11) Uani 1 1 d . . . . .
 Fe1 Fe 0.34317(4) 0.50146(4) 0.78386(2) 0.01680(12) Uani 1 1 d . . . . .
 Si1 Si 0.64561(9) 0.97129(9) 0.87581(4) 0.0219(2) Uani 1 1 d . . . . .
 Si3 Si 0.11658(8) 0.65475(8) 0.82310(4) 0.01773(19) Uani 1 1 d . . . . .
 Si2 Si 0.00139(9) 0.73536(8) 0.62774(4) 0.01863(19) Uani 1 1 d . . . . .
 N3 N 0.4185(2) 0.7259(2) 0.69126(11) 0.0172(6) Uani 1 1 d . . . . .
 N1 N 0.5305(2) 0.5754(2) 0.78045(11) 0.0171(5) Uani 1 1 d . . . . .
 N7 N 0.3321(3) 0.3553(3) 0.83165(12) 0.0201(6) Uani 1 1 d . . . . .
 N5 N 0.2674(2) 0.4628(2) 0.69192(11) 0.0170(5) Uani 1 1 d . . . . .
 N2 N 0.5936(3) 0.8117(3) 0.85168(11) 0.0194(6) Uani 1 1 d . . . . .
 N6 N 0.1643(2) 0.5546(2) 0.77207(11) 0.0161(5) Uani 1 1 d . . . . .
 N4 N 0.1643(3) 0.7623(3) 0.66640(12) 0.0196(6) Uani 1 1 d . . . . .
 C36 C 0.0891(3) 0.4350(3) 0.73776(14) 0.0176(6) Uani 1 1 d . . . . .
 C7 C 0.6143(3) 0.5955(3) 0.83863(14) 0.0183(7) Uani 1 1 d . . . . .
 C12 C 0.6397(3) 0.7161(3) 0.87501(14) 0.0188(7) Uani 1 1 d . . . . .
 C11 C 0.7098(3) 0.7294(4) 0.93388(15) 0.0277(8) Uani 1 1 d . . . . .
 H11 H 0.7238 0.8065 0.9599 0.033 Uiso 1 1 calc R U . . .
 C47 C 0.3968(3) 0.3700(3) 0.88847(15) 0.0215(7) Uani 1 1 d . . . . .
 H47 H 0.4569 0.4475 0.9069 0.026 Uiso 1 1 calc R U . . .
 C19 C 0.3982(3) 0.8387(3) 0.67229(13) 0.0187(7) Uani 1 1 d . . . . .
 C4 C 0.3521(3) 0.4253(3) 0.65360(14) 0.0199(7) Uani 1 1 d . . . . .
 H4 H 0.3016 0.3466 0.6255 0.024 Uiso 1 1 calc R U . . .
 C3 C 0.3873(3) 0.5262(3) 0.61814(14) 0.0231(7) Uani 1 1 d . . . . .
 H3A H 0.3047 0.5466 0.5985 0.028 Uiso 1 1 calc R U . . .
 H3B H 0.4269 0.4919 0.5869 0.028 Uiso 1 1 calc R U . . .
 C43 C 0.2493(3) 0.2433(3) 0.80591(15) 0.0212(7) Uani 1 1 d . . . . .
 H43 H 0.2043 0.2306 0.7656 0.025 Uiso 1 1 calc R U . . .
 C10 C 0.7585(4) 0.6352(4) 0.95508(16) 0.0322(9) Uani 1 1 d . . . . .
 H10 H 0.8058 0.6483 0.9950 0.039 Uiso 1 1 calc R U . . .
 C46 C 0.3796(3) 0.2773(4) 0.92098(15) 0.0261(8) Uani 1 1 d . . . . .
 H46 H 0.4265 0.2911 0.9610 0.031 Uiso 1 1 calc R U . . .
 C1 C 0.6066(3) 0.6144(3) 0.69050(14) 0.0203(7) Uani 1 1 d . . . . .
 H1A H 0.6554 0.5812 0.6629 0.024 Uiso 1 1 calc R U . . .
 H1B H 0.6657 0.6918 0.7158 0.024 Uiso 1 1 calc R U . . .
 C23 C 0.2532(4) 0.9768(3) 0.65399(15) 0.0260(8) Uani 1 1 d . . . . .
 H23 H 0.1690 0.9956 0.6512 0.031 Uiso 1 1 calc R U . . .
 C27 C -0.0197(4) 0.7440(4) 0.54668(15) 0.0301(8) Uani 1 1 d . . . . .
 C9 C 0.7392(3) 0.5210(4) 0.91851(17) 0.0306(9) Uani 1 1 d . . . . .
 H9 H 0.7750 0.4566 0.9328 0.037 Uiso 1 1 calc R U . . .
 C35 C -0.0295(3) 0.3667(3) 0.74543(15) 0.0236(7) Uani 1 1 d . . . . .
 H35 H -0.0667 0.3977 0.7761 0.028 Uiso 1 1 calc R U . . .
 C6 C 0.5760(3) 0.5187(3) 0.72960(14) 0.0195(7) Uani 1 1 d . . . . .
 H6 H 0.6602 0.4951 0.7458 0.023 Uiso 1 1 calc R U . . .
 C2 C 0.4839(3) 0.6474(3) 0.65449(14) 0.0200(7) Uani 1 1 d . . . . .
 H2 H 0.5146 0.6974 0.6260 0.024 Uiso 1 1 calc R U . . .
 C5 C 0.4778(3) 0.4007(3) 0.69065(15) 0.0213(7) Uani 1 1 d . . . . .
 H5A H 0.5235 0.3596 0.6639 0.026 Uiso 1 1 calc R U . . .
 H5B H 0.4517 0.3422 0.7162 0.026 Uiso 1 1 calc R U . . .
 C24 C 0.2682(3) 0.8596(3) 0.66400(14) 0.0190(7) Uani 1 1 d . . . . .
 C39 C 0.1565(3) 0.6226(3) 0.90060(15) 0.0224(7) Uani 1 1 d . . . . .
 C31 C 0.1462(3) 0.3846(3) 0.69263(14) 0.0175(6) Uani 1 1 d . . . . .
 C26 C -0.0767(3) 0.5707(3) 0.63107(15) 0.0223(7) Uani 1 1 d . . . . .
 H26A H -0.0336 0.5135 0.6112 0.033 Uiso 1 1 calc R U . . .
 H26B H -0.1711 0.5510 0.6115 0.033 Uiso 1 1 calc R U . . .
 H26C H -0.0662 0.5619 0.6723 0.033 Uiso 1 1 calc R U . . .
 C17 C 0.8316(4) 0.9863(4) 0.80575(17) 0.0323(9) Uani 1 1 d . . . . .
 H17A H 0.8177 0.8955 0.7993 0.049 Uiso 1 1 calc R U . . .
 H17B H 0.9197 1.0234 0.8011 0.049 Uiso 1 1 calc R U . . .
 H17C H 0.7642 1.0089 0.7770 0.049 Uiso 1 1 calc R U . . .
 C32 C 0.0803(3) 0.2708(3) 0.65602(15) 0.0231(7) Uani 1 1 d . . . . .
 H32 H 0.1168 0.2372 0.6257 0.028 Uiso 1 1 calc R U . . .
 C45 C 0.2935(4) 0.1648(4) 0.89444(17) 0.0294(8) Uani 1 1 d . . . . .
 H45 H 0.2793 0.0999 0.9160 0.035 Uiso 1 1 calc R U . . .
 C21 C 0.4832(4) 1.0435(3) 0.65306(16) 0.0299(8) Uani 1 1 d . . . . .
 H21 H 0.5542 1.1040 0.6478 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.3579(4) 1.0666(3) 0.64800(16) 0.0311(8) Uani 1 1 d . . . . .
 H22 H 0.3439 1.1447 0.6404 0.037 Uiso 1 1 calc R U . . .
 C33 C -0.0399(4) 0.2058(3) 0.66382(17) 0.0303(8) Uani 1 1 d . . . . .
 H33 H -0.0851 0.1286 0.6384 0.036 Uiso 1 1 calc R U . . .
 C34 C -0.0931(4) 0.2526(3) 0.70791(17) 0.0311(9) Uani 1 1 d . . . . .
 H34 H -0.1742 0.2068 0.7129 0.037 Uiso 1 1 calc R U . . .
 C8 C 0.6664(3) 0.5020(3) 0.86043(16) 0.0242(7) Uani 1 1 d . . . . .
 H8 H 0.6522 0.4237 0.8353 0.029 Uiso 1 1 calc R U . . .
 C41 C 0.0994(4) 0.7059(4) 0.94073(16) 0.0307(8) Uani 1 1 d . . . . .
 H41A H 0.1354 0.7934 0.9400 0.046 Uiso 1 1 calc R U . . .
 H41B H 0.1235 0.6917 0.9811 0.046 Uiso 1 1 calc R U . . .
 H41C H 0.0028 0.6859 0.9268 0.046 Uiso 1 1 calc R U . . .
 C29 C -0.0115(5) 0.8753(4) 0.53372(19) 0.0520(13) Uani 1 1 d . . . . .
 H29A H -0.0769 0.9113 0.5495 0.078 Uiso 1 1 calc R U . . .
 H29B H -0.0298 0.8712 0.4911 0.078 Uiso 1 1 calc R U . . .
 H29C H 0.0774 0.9274 0.5523 0.078 Uiso 1 1 calc R U . . .
 C42 C 0.0945(4) 0.4856(3) 0.90065(16) 0.0290(8) Uani 1 1 d . . . . .
 H42A H -0.0015 0.4680 0.8848 0.043 Uiso 1 1 calc R U . . .
 H42B H 0.1133 0.4707 0.9410 0.043 Uiso 1 1 calc R U . . .
 H42C H 0.1322 0.4310 0.8761 0.043 Uiso 1 1 calc R U . . .
 C38 C 0.2151(4) 0.8151(3) 0.82627(17) 0.0282(8) Uani 1 1 d . . . . .
 H38A H 0.3097 0.8175 0.8381 0.042 Uiso 1 1 calc R U . . .
 H38B H 0.1927 0.8745 0.8550 0.042 Uiso 1 1 calc R U . . .
 H38C H 0.1946 0.8373 0.7874 0.042 Uiso 1 1 calc R U . . .
 C15 C 0.8209(3) 1.0358(3) 0.86892(15) 0.0249(7) Uani 1 1 d . . . . .
 C40 C 0.3072(3) 0.6520(4) 0.92536(16) 0.0295(8) Uani 1 1 d . . . . .
 H40A H 0.3476 0.6111 0.8968 0.044 Uiso 1 1 calc R U . . .
 H40B H 0.3268 0.6214 0.9622 0.044 Uiso 1 1 calc R U . . .
 H40C H 0.3432 0.7422 0.9328 0.044 Uiso 1 1 calc R U . . .
 C20 C 0.5021(3) 0.9303(3) 0.66594(15) 0.0255(8) Uani 1 1 d . . . . .
 H20 H 0.5879 0.9146 0.6706 0.031 Uiso 1 1 calc R U . . .
 C44 C 0.2276(3) 0.1472(3) 0.83573(17) 0.0279(8) Uani 1 1 d . . . . .
 H44 H 0.1684 0.0698 0.8164 0.034 Uiso 1 1 calc R U . . .
 C30 C -0.1576(4) 0.6644(4) 0.51239(18) 0.0426(10) Uani 1 1 d . . . . .
 H30A H -0.1626 0.5769 0.5151 0.064 Uiso 1 1 calc R U . . .
 H30B H -0.1722 0.6726 0.4710 0.064 Uiso 1 1 calc R U . . .
 H30C H -0.2256 0.6932 0.5293 0.064 Uiso 1 1 calc R U . . .
 C28 C 0.0862(5) 0.6904(5) 0.52357(17) 0.0453(11) Uani 1 1 d . . . . .
 H28A H 0.1741 0.7424 0.5441 0.068 Uiso 1 1 calc R U . . .
 H28B H 0.0721 0.6893 0.4812 0.068 Uiso 1 1 calc R U . . .
 H28C H 0.0800 0.6054 0.5307 0.068 Uiso 1 1 calc R U . . .
 C13 C 0.6303(4) 1.0241(4) 0.95241(18) 0.0413(10) Uani 1 1 d . . . . .
 H13A H 0.5467 0.9770 0.9577 0.062 Uiso 1 1 calc R U . . .
 H13B H 0.6318 1.1131 0.9587 0.062 Uiso 1 1 calc R U . . .
 H13C H 0.7044 1.0097 0.9808 0.062 Uiso 1 1 calc R U . . .
 C14 C 0.5319(3) 1.0412(3) 0.82529(18) 0.0304(8) Uani 1 1 d . . . . .
 H14A H 0.5418 1.0205 0.7850 0.046 Uiso 1 1 calc R U . . .
 H14B H 0.5547 1.1319 0.8382 0.046 Uiso 1 1 calc R U . . .
 H14C H 0.4401 1.0076 0.8264 0.046 Uiso 1 1 calc R U . . .
 C25 C -0.0941(4) 0.8398(4) 0.66131(18) 0.0335(9) Uani 1 1 d . . . . .
 H25A H -0.0956 0.8259 0.7011 0.050 Uiso 1 1 calc R U . . .
 H25B H -0.1849 0.8208 0.6371 0.050 Uiso 1 1 calc R U . . .
 H25C H -0.0513 0.9271 0.6631 0.050 Uiso 1 1 calc R U . . .
 C18 C 0.9247(4) 0.9972(5) 0.91322(19) 0.0454(11) Uani 1 1 d . . . . .
 H18A H 0.9213 1.0308 0.9533 0.068 Uiso 1 1 calc R U . . .
 H18B H 1.0129 1.0299 0.9075 0.068 Uiso 1 1 calc R U . . .
 H18C H 0.9065 0.9061 0.9072 0.068 Uiso 1 1 calc R U . . .
 C37 C -0.0637(3) 0.6534(4) 0.80106(16) 0.0278(8) Uani 1 1 d . . . . .
 H37A H -0.0913 0.6450 0.7582 0.042 Uiso 1 1 calc R U . . .
 H37B H -0.0784 0.7315 0.8202 0.042 Uiso 1 1 calc R U . . .
 H37C H -0.1155 0.5831 0.8132 0.042 Uiso 1 1 calc R U . . .
 C16 C 0.8518(4) 1.1784(4) 0.8784(2) 0.0442(11) Uani 1 1 d . . . . .
 H16A H 0.7906 1.2039 0.8480 0.066 Uiso 1 1 calc R U . . .
 H16B H 0.9429 1.2102 0.8758 0.066 Uiso 1 1 calc R U . . .
 H16C H 0.8418 1.2122 0.9173 0.066 Uiso 1 1 calc R U . . .
 C50 C 0.4548(5) 0.9356(5) 0.4945(2) 0.0552(13) Uani 1 1 d . . . . .
 H50A H 0.3939 0.9193 0.4550 0.066 Uiso 1 1 calc R U . . .
 H50B H 0.4004 0.9339 0.5238 0.066 Uiso 1 1 calc R U . . .
 C49 C 0.5291(6) 0.8312(6) 0.4982(3) 0.0644(15) Uani 1 1 d . . . . .
 H49A H 0.5857 0.8347 0.4699 0.077 Uiso 1 1 calc R U . . .
 H49B H 0.5878 0.8461 0.5382 0.077 Uiso 1 1 calc R U . . .
 C48 C 0.4389(7) 0.7026(6) 0.4855(3) 0.0746(17) Uani 1 1 d . . . . .
 H48A H 0.3834 0.6854 0.4453 0.112 Uiso 1 1 calc R U . . .
 H48B H 0.3825 0.6981 0.5134 0.112 Uiso 1 1 calc R U . . .
 H48C H 0.4923 0.6408 0.4895 0.112 Uiso 1 1 calc R U . . .


_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
 Zn1 Fe2 2.8938(6) . ?
 Zn1 Fe1 2.9792(6) . ?
 Zn1 N3 1.911(3) . ?
 Zn1 N1 2.024(3) . ?
 Zn1 N2 1.881(3) . ?
 Fe2 Fe1 2.8141(6) . ?
 Fe2 N3 2.109(3) . ?
 Fe2 N5 2.031(3) . ?
 Fe2 N6 2.176(3) . ?
 Fe2 N4 1.938(3) . ?
 Fe1 N1 2.020(3) . ?
 Fe1 N7 2.113(3) . ?
 Fe1 N5 2.106(3) . ?
 Fe1 N6 2.079(3) . ?
 Si1 N2 1.730(3) . ?
 Si1 C15 1.908(3) . ?
 Si1 C13 1.875(4) . ?
 Si1 C14 1.883(4) . ?
 Si3 N6 1.749(3) . ?
 Si3 C39 1.898(3) . ?
 Si3 C38 1.867(4) . ?
 Si3 C37 1.875(3) . ?
 Si2 N4 1.727(3) . ?
 Si2 C27 1.904(4) . ?
 Si2 C26 1.880(3) . ?
 Si2 C25 1.887(4) . ?
 N3 C19 1.436(4) . ?
 N3 C2 1.511(4) . ?
 N1 C7 1.437(4) . ?
 N1 C6 1.492(4) . ?
 N7 C47 1.348(4) . ?
 N7 C43 1.353(4) . ?
 N5 C4 1.479(4) . ?
 N5 C31 1.409(4) . ?
 N2 C12 1.396(4) . ?
 N6 C36 1.441(4) . ?
 N4 C24 1.403(4) . ?
 C36 C35 1.399(4) . ?
 C36 C31 1.434(5) . ?
 C7 C12 1.433(5) . ?
 C7 C8 1.389(5) . ?
 C12 C11 1.409(5) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.374(5) . ?
 C47 H47 0.9500 . ?
 C47 C46 1.381(5) . ?
 C19 C24 1.426(5) . ?
 C19 C20 1.397(4) . ?
 C4 H4 1.0000 . ?
 C4 C3 1.532(5) . ?
 C4 C5 1.537(5) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.540(5) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.375(5) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.386(6) . ?
 C46 H46 0.9500 . ?
 C46 C45 1.374(5) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C6 1.540(5) . ?
 C1 C2 1.545(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.397(5) . ?
 C23 C22 1.387(5) . ?
 C27 C29 1.530(6) . ?
 C27 C30 1.542(5) . ?
 C27 C28 1.534(6) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.394(5) . ?
 C35 H35 0.9500 . ?
 C35 C34 1.397(5) . ?
 C6 H6 1.0000 . ?
 C6 C5 1.543(4) . ?
 C2 H2 1.0000 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C39 C41 1.532(5) . ?
 C39 C42 1.540(5) . ?
 C39 C40 1.537(5) . ?
 C31 C32 1.391(5) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C17 C15 1.553(5) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.399(5) . ?
 C45 H45 0.9500 . ?
 C45 C44 1.387(5) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.391(6) . ?
 C21 C20 1.384(5) . ?
 C22 H22 0.9500 . ?
 C33 H33 0.9500 . ?
 C33 C34 1.374(6) . ?
 C34 H34 0.9500 . ?
 C8 H8 0.9500 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C15 C18 1.531(5) . ?
 C15 C16 1.534(5) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C20 H20 0.9500 . ?
 C44 H44 0.9500 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C50 C50 1.516(11) 2_676 ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C49 1.536(7) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C48 1.510(9) . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 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
 Fe2 Zn1 Fe1 57.239(14) . . ?
 N3 Zn1 Fe2 46.76(8) . . ?
 N3 Zn1 Fe1 93.52(8) . . ?
 N3 Zn1 N1 102.89(11) . . ?
 N1 Zn1 Fe2 90.73(7) . . ?
 N1 Zn1 Fe1 42.50(7) . . ?
 N2 Zn1 Fe2 140.85(8) . . ?
 N2 Zn1 Fe1 101.33(8) . . ?
 N2 Zn1 N3 164.47(12) . . ?
 N2 Zn1 N1 91.25(11) . . ?
 Fe1 Fe2 Zn1 62.907(15) . . ?
 N3 Fe2 Zn1 41.30(7) . . ?
 N3 Fe2 Fe1 94.15(7) . . ?
 N3 Fe2 N6 135.62(10) . . ?
 N5 Fe2 Zn1 92.41(7) . . ?
 N5 Fe2 Fe1 48.28(7) . . ?
 N5 Fe2 N3 95.23(10) . . ?
 N5 Fe2 N6 75.20(10) . . ?
 N6 Fe2 Zn1 95.06(7) . . ?
 N6 Fe2 Fe1 47.14(7) . . ?
 N4 Fe2 Zn1 109.07(8) . . ?
 N4 Fe2 Fe1 164.18(8) . . ?
 N4 Fe2 N3 86.18(11) . . ?
 N4 Fe2 N5 147.49(11) . . ?
 N4 Fe2 N6 124.73(11) . . ?
 Fe2 Fe1 Zn1 59.854(15) . . ?
 N1 Fe1 Zn1 42.61(8) . . ?
 N1 Fe1 Fe2 93.13(8) . . ?
 N1 Fe1 N7 112.38(10) . . ?
 N1 Fe1 N5 94.64(10) . . ?
 N1 Fe1 N6 137.02(11) . . ?
 N7 Fe1 Zn1 146.34(8) . . ?
 N7 Fe1 Fe2 153.17(7) . . ?
 N5 Fe1 Zn1 88.53(7) . . ?
 N5 Fe1 Fe2 46.02(7) . . ?
 N5 Fe1 N7 120.18(11) . . ?
 N6 Fe1 Zn1 94.72(7) . . ?
 N6 Fe1 Fe2 50.09(7) . . ?
 N6 Fe1 N7 108.43(10) . . ?
 N6 Fe1 N5 75.73(10) . . ?
 N2 Si1 C15 112.44(15) . . ?
 N2 Si1 C13 113.41(17) . . ?
 N2 Si1 C14 106.14(15) . . ?
 C13 Si1 C15 110.42(17) . . ?
 C13 Si1 C14 107.0(2) . . ?
 C14 Si1 C15 106.98(16) . . ?
 N6 Si3 C39 113.45(14) . . ?
 N6 Si3 C38 106.59(15) . . ?
 N6 Si3 C37 112.62(15) . . ?
 C38 Si3 C39 106.54(16) . . ?
 C38 Si3 C37 108.45(18) . . ?
 C37 Si3 C39 108.87(15) . . ?
 N4 Si2 C27 113.94(15) . . ?
 N4 Si2 C26 105.47(14) . . ?
 N4 Si2 C25 113.54(16) . . ?
 C26 Si2 C27 106.92(16) . . ?
 C26 Si2 C25 107.52(17) . . ?
 C25 Si2 C27 108.98(18) . . ?
 Zn1 N3 Fe2 91.94(10) . . ?
 C19 N3 Zn1 114.7(2) . . ?
 C19 N3 Fe2 105.14(19) . . ?
 C19 N3 C2 115.9(2) . . ?
 C2 N3 Zn1 110.54(19) . . ?
 C2 N3 Fe2 116.33(19) . . ?
 Fe1 N1 Zn1 94.89(11) . . ?
 C7 N1 Zn1 103.36(19) . . ?
 C7 N1 Fe1 108.05(18) . . ?
 C7 N1 C6 118.7(2) . . ?
 C6 N1 Zn1 111.9(2) . . ?
 C6 N1 Fe1 116.59(19) . . ?
 C47 N7 Fe1 123.2(2) . . ?
 C47 N7 C43 117.5(3) . . ?
 C43 N7 Fe1 119.1(2) . . ?
 Fe2 N5 Fe1 85.70(10) . . ?
 C4 N5 Fe2 122.0(2) . . ?
 C4 N5 Fe1 118.93(19) . . ?
 C31 N5 Fe2 104.0(2) . . ?
 C31 N5 Fe1 95.37(18) . . ?
 C31 N5 C4 122.5(3) . . ?
 Si1 N2 Zn1 119.71(15) . . ?
 C12 N2 Zn1 107.8(2) . . ?
 C12 N2 Si1 129.8(2) . . ?
 Fe1 N6 Fe2 82.77(9) . . ?
 Si3 N6 Fe2 115.85(13) . . ?
 Si3 N6 Fe1 126.49(14) . . ?
 C36 N6 Fe2 98.96(18) . . ?
 C36 N6 Fe1 93.67(18) . . ?
 C36 N6 Si3 128.0(2) . . ?
 Si2 N4 Fe2 122.15(15) . . ?
 C24 N4 Fe2 110.3(2) . . ?
 C24 N4 Si2 125.8(2) . . ?
 C35 C36 N6 126.0(3) . . ?
 C35 C36 C31 119.3(3) . . ?
 C31 C36 N6 114.6(3) . . ?
 C12 C7 N1 117.4(3) . . ?
 C8 C7 N1 122.3(3) . . ?
 C8 C7 C12 120.2(3) . . ?
 N2 C12 C7 119.9(3) . . ?
 N2 C12 C11 123.8(3) . . ?
 C11 C12 C7 116.3(3) . . ?
 C12 C11 H11 118.7 . . ?
 C10 C11 C12 122.6(4) . . ?
 C10 C11 H11 118.7 . . ?
 N7 C47 H47 118.6 . . ?
 N7 C47 C46 122.8(3) . . ?
 C46 C47 H47 118.6 . . ?
 C24 C19 N3 117.6(3) . . ?
 C20 C19 N3 122.3(3) . . ?
 C20 C19 C24 119.9(3) . . ?
 N5 C4 H4 108.5 . . ?
 N5 C4 C3 110.1(3) . . ?
 N5 C4 C5 110.3(3) . . ?
 C3 C4 H4 108.5 . . ?
 C3 C4 C5 110.8(3) . . ?
 C5 C4 H4 108.5 . . ?
 C4 C3 H3A 108.6 . . ?
 C4 C3 H3B 108.6 . . ?
 C4 C3 C2 114.8(3) . . ?
 H3A C3 H3B 107.5 . . ?
 C2 C3 H3A 108.6 . . ?
 C2 C3 H3B 108.6 . . ?
 N7 C43 H43 118.7 . . ?
 N7 C43 C44 122.6(3) . . ?
 C44 C43 H43 118.7 . . ?
 C11 C10 H10 119.8 . . ?
 C11 C10 C9 120.4(3) . . ?
 C9 C10 H10 119.8 . . ?
 C47 C46 H46 120.6 . . ?
 C45 C46 C47 118.9(3) . . ?
 C45 C46 H46 120.6 . . ?
 H1A C1 H1B 107.5 . . ?
 C6 C1 H1A 108.6 . . ?
 C6 C1 H1B 108.6 . . ?
 C6 C1 C2 114.8(3) . . ?
 C2 C1 H1A 108.6 . . ?
 C2 C1 H1B 108.6 . . ?
 C24 C23 H23 119.1 . . ?
 C22 C23 H23 119.1 . . ?
 C22 C23 C24 121.7(3) . . ?
 C29 C27 Si2 114.4(3) . . ?
 C29 C27 C30 106.8(3) . . ?
 C29 C27 C28 108.9(4) . . ?
 C30 C27 Si2 108.6(3) . . ?
 C28 C27 Si2 109.1(3) . . ?
 C28 C27 C30 108.9(3) . . ?
 C10 C9 H9 120.5 . . ?
 C10 C9 C8 119.1(3) . . ?
 C8 C9 H9 120.5 . . ?
 C36 C35 H35 120.1 . . ?
 C34 C35 C36 119.8(3) . . ?
 C34 C35 H35 120.1 . . ?
 N1 C6 C1 110.6(3) . . ?
 N1 C6 H6 107.6 . . ?
 N1 C6 C5 114.5(3) . . ?
 C1 C6 H6 107.6 . . ?
 C1 C6 C5 108.6(3) . . ?
 C5 C6 H6 107.6 . . ?
 N3 C2 C3 112.5(3) . . ?
 N3 C2 C1 113.8(3) . . ?
 N3 C2 H2 107.2 . . ?
 C3 C2 C1 108.7(3) . . ?
 C3 C2 H2 107.2 . . ?
 C1 C2 H2 107.2 . . ?
 C4 C5 C6 114.2(3) . . ?
 C4 C5 H5A 108.7 . . ?
 C4 C5 H5B 108.7 . . ?
 C6 C5 H5A 108.7 . . ?
 C6 C5 H5B 108.7 . . ?
 H5A C5 H5B 107.6 . . ?
 N4 C24 C19 118.4(3) . . ?
 C23 C24 N4 124.3(3) . . ?
 C23 C24 C19 117.3(3) . . ?
 C41 C39 Si3 109.7(2) . . ?
 C41 C39 C42 108.4(3) . . ?
 C41 C39 C40 108.1(3) . . ?
 C42 C39 Si3 110.1(2) . . ?
 C40 C39 Si3 110.2(2) . . ?
 C40 C39 C42 110.2(3) . . ?
 N5 C31 C36 112.3(3) . . ?
 C32 C31 N5 128.3(3) . . ?
 C32 C31 C36 119.4(3) . . ?
 Si2 C26 H26A 109.5 . . ?
 Si2 C26 H26B 109.5 . . ?
 Si2 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 C31 C32 H32 120.0 . . ?
 C31 C32 C33 120.0(3) . . ?
 C33 C32 H32 120.0 . . ?
 C46 C45 H45 120.4 . . ?
 C46 C45 C44 119.1(3) . . ?
 C44 C45 H45 120.4 . . ?
 C22 C21 H21 120.7 . . ?
 C20 C21 H21 120.7 . . ?
 C20 C21 C22 118.6(3) . . ?
 C23 C22 C21 120.8(4) . . ?
 C23 C22 H22 119.6 . . ?
 C21 C22 H22 119.6 . . ?
 C32 C33 H33 119.7 . . ?
 C34 C33 C32 120.6(3) . . ?
 C34 C33 H33 119.7 . . ?
 C35 C34 H34 119.6 . . ?
 C33 C34 C35 120.8(3) . . ?
 C33 C34 H34 119.6 . . ?
 C7 C8 C9 121.2(3) . . ?
 C7 C8 H8 119.4 . . ?
 C9 C8 H8 119.4 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C39 C42 H42A 109.5 . . ?
 C39 C42 H42B 109.5 . . ?
 C39 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 Si3 C38 H38A 109.5 . . ?
 Si3 C38 H38B 109.5 . . ?
 Si3 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C17 C15 Si1 109.1(2) . . ?
 C18 C15 Si1 111.9(2) . . ?
 C18 C15 C17 108.8(3) . . ?
 C18 C15 C16 108.9(3) . . ?
 C16 C15 Si1 110.5(3) . . ?
 C16 C15 C17 107.6(3) . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C19 C20 H20 119.2 . . ?
 C21 C20 C19 121.6(3) . . ?
 C21 C20 H20 119.2 . . ?
 C43 C44 C45 119.0(3) . . ?
 C43 C44 H44 120.5 . . ?
 C45 C44 H44 120.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 Si1 C13 H13A 109.5 . . ?
 Si1 C13 H13B 109.5 . . ?
 Si1 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 Si1 C14 H14A 109.5 . . ?
 Si1 C14 H14B 109.5 . . ?
 Si1 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 Si2 C25 H25A 109.5 . . ?
 Si2 C25 H25B 109.5 . . ?
 Si2 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C15 C18 H18A 109.5 . . ?
 C15 C18 H18B 109.5 . . ?
 C15 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 Si3 C37 H37A 109.5 . . ?
 Si3 C37 H37B 109.5 . . ?
 Si3 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 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 . . ?
 C50 C50 H50A 108.9 2_676 . ?
 C50 C50 H50B 108.8 2_676 . ?
 C50 C50 C49 113.6(5) 2_676 . ?
 H50A C50 H50B 107.7 . . ?
 C49 C50 H50A 108.8 . . ?
 C49 C50 H50B 108.8 . . ?
 C50 C49 H49A 108.8 . . ?
 C50 C49 H49B 108.8 . . ?
 H49A C49 H49B 107.7 . . ?
 C48 C49 C50 113.6(5) . . ?
 C48 C49 H49A 108.8 . . ?
 C48 C49 H49B 108.8 . . ?
 C49 C48 H48A 109.5 . . ?
 C49 C48 H48B 109.5 . . ?
 C49 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 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
 Zn1 N3 C19 C24 -101.7(3) . . . . ?
 Zn1 N3 C19 C20 73.8(4) . . . . ?
 Zn1 N3 C2 C3 118.6(2) . . . . ?
 Zn1 N3 C2 C1 -5.6(3) . . . . ?
 Zn1 N1 C7 C12 6.2(3) . . . . ?
 Zn1 N1 C7 C8 -175.8(2) . . . . ?
 Zn1 N1 C6 C1 8.4(3) . . . . ?
 Zn1 N1 C6 C5 -114.7(3) . . . . ?
 Zn1 N2 C12 C7 1.6(3) . . . . ?
 Zn1 N2 C12 C11 -177.3(3) . . . . ?
 Fe2 Zn1 N2 Si1 -102.35(16) . . . . ?
 Fe2 Zn1 N2 C12 94.5(2) . . . . ?
 Fe2 N3 C19 C24 -2.3(3) . . . . ?
 Fe2 N3 C19 C20 173.1(3) . . . . ?
 Fe2 N3 C2 C3 15.5(3) . . . . ?
 Fe2 N3 C2 C1 -108.7(2) . . . . ?
 Fe2 N5 C4 C3 -9.0(3) . . . . ?
 Fe2 N5 C4 C5 113.6(3) . . . . ?
 Fe2 N5 C31 C36 -42.9(3) . . . . ?
 Fe2 N5 C31 C32 136.8(3) . . . . ?
 Fe2 N6 C36 C35 -143.8(3) . . . . ?
 Fe2 N6 C36 C31 37.0(3) . . . . ?
 Fe2 N4 C24 C19 16.2(3) . . . . ?
 Fe2 N4 C24 C23 -163.7(3) . . . . ?
 Fe1 Zn1 N2 Si1 -153.44(14) . . . . ?
 Fe1 Zn1 N2 C12 43.4(2) . . . . ?
 Fe1 N1 C7 C12 -93.5(3) . . . . ?
 Fe1 N1 C7 C8 84.5(3) . . . . ?
 Fe1 N1 C6 C1 116.1(2) . . . . ?
 Fe1 N1 C6 C5 -7.0(3) . . . . ?
 Fe1 N7 C47 C46 173.8(2) . . . . ?
 Fe1 N7 C43 C44 -174.0(3) . . . . ?
 Fe1 N5 C4 C3 -113.2(2) . . . . ?
 Fe1 N5 C4 C5 9.4(3) . . . . ?
 Fe1 N5 C31 C36 44.0(3) . . . . ?
 Fe1 N5 C31 C32 -136.3(3) . . . . ?
 Fe1 N6 C36 C35 132.9(3) . . . . ?
 Fe1 N6 C36 C31 -46.3(3) . . . . ?
 Si1 N2 C12 C7 -159.4(2) . . . . ?
 Si1 N2 C12 C11 21.8(5) . . . . ?
 Si3 N6 C36 C35 -10.8(5) . . . . ?
 Si3 N6 C36 C31 170.1(2) . . . . ?
 Si2 N4 C24 C19 -148.9(3) . . . . ?
 Si2 N4 C24 C23 31.1(5) . . . . ?
 N3 Zn1 N2 Si1 9.2(5) . . . . ?
 N3 Zn1 N2 C12 -154.0(4) . . . . ?
 N3 C19 C24 N4 -9.1(4) . . . . ?
 N3 C19 C24 C23 170.9(3) . . . . ?
 N3 C19 C20 C21 -173.8(3) . . . . ?
 N1 Zn1 N2 Si1 164.95(17) . . . . ?
 N1 Zn1 N2 C12 1.8(2) . . . . ?
 N1 C7 C12 N2 -5.8(4) . . . . ?
 N1 C7 C12 C11 173.2(3) . . . . ?
 N1 C7 C8 C9 -175.1(3) . . . . ?
 N1 C6 C5 C4 70.8(4) . . . . ?
 N7 C47 C46 C45 0.4(5) . . . . ?
 N7 C43 C44 C45 -0.4(5) . . . . ?
 N5 C4 C3 C2 70.5(3) . . . . ?
 N5 C4 C5 C6 -69.9(3) . . . . ?
 N5 C31 C32 C33 179.6(3) . . . . ?
 N2 C12 C11 C10 -177.4(3) . . . . ?
 N6 Si3 C39 C41 -174.5(2) . . . . ?
 N6 Si3 C39 C42 -55.3(3) . . . . ?
 N6 Si3 C39 C40 66.6(3) . . . . ?
 N6 C36 C35 C34 178.7(3) . . . . ?
 N6 C36 C31 N5 1.2(4) . . . . ?
 N6 C36 C31 C32 -178.6(3) . . . . ?
 C36 C35 C34 C33 0.7(6) . . . . ?
 C36 C31 C32 C33 -0.8(5) . . . . ?
 C7 N1 C6 C1 -111.9(3) . . . . ?
 C7 N1 C6 C5 125.0(3) . . . . ?
 C7 C12 C11 C10 3.7(5) . . . . ?
 C12 C7 C8 C9 2.9(5) . . . . ?
 C12 C11 C10 C9 -0.5(5) . . . . ?
 C11 C10 C9 C8 -1.8(5) . . . . ?
 C47 N7 C43 C44 1.4(5) . . . . ?
 C47 C46 C45 C44 0.7(5) . . . . ?
 C19 N3 C2 C3 -108.8(3) . . . . ?
 C19 N3 C2 C1 127.0(3) . . . . ?
 C4 N5 C31 C36 173.5(3) . . . . ?
 C4 N5 C31 C32 -6.8(5) . . . . ?
 C4 C3 C2 N3 -74.8(4) . . . . ?
 C4 C3 C2 C1 52.1(4) . . . . ?
 C3 C4 C5 C6 52.3(4) . . . . ?
 C43 N7 C47 C46 -1.4(5) . . . . ?
 C10 C9 C8 C7 0.6(5) . . . . ?
 C46 C45 C44 C43 -0.7(5) . . . . ?
 C1 C6 C5 C4 -53.4(3) . . . . ?
 C27 Si2 N4 Fe2 -116.98(19) . . . . ?
 C27 Si2 N4 C24 46.5(3) . . . . ?
 C35 C36 C31 N5 -178.1(3) . . . . ?
 C35 C36 C31 C32 2.2(5) . . . . ?
 C6 N1 C7 C12 130.8(3) . . . . ?
 C6 N1 C7 C8 -51.2(4) . . . . ?
 C6 C1 C2 N3 71.7(3) . . . . ?
 C6 C1 C2 C3 -54.5(3) . . . . ?
 C2 N3 C19 C24 127.6(3) . . . . ?
 C2 N3 C19 C20 -56.9(4) . . . . ?
 C2 C1 C6 N1 -71.2(3) . . . . ?
 C2 C1 C6 C5 55.3(4) . . . . ?
 C5 C4 C3 C2 -51.8(4) . . . . ?
 C24 C19 C20 C21 1.6(5) . . . . ?
 C24 C23 C22 C21 -1.4(6) . . . . ?
 C39 Si3 N6 Fe2 -145.07(14) . . . . ?
 C39 Si3 N6 Fe1 -44.4(2) . . . . ?
 C39 Si3 N6 C36 88.2(3) . . . . ?
 C31 N5 C4 C3 128.3(3) . . . . ?
 C31 N5 C4 C5 -109.1(3) . . . . ?
 C31 C36 C35 C34 -2.2(5) . . . . ?
 C31 C32 C33 C34 -0.8(5) . . . . ?
 C26 Si2 N4 Fe2 0.0(2) . . . . ?
 C26 Si2 N4 C24 163.5(3) . . . . ?
 C32 C33 C34 C35 0.8(6) . . . . ?
 C22 C23 C24 N4 -175.4(3) . . . . ?
 C22 C23 C24 C19 4.6(5) . . . . ?
 C22 C21 C20 C19 1.8(5) . . . . ?
 C8 C7 C12 N2 176.2(3) . . . . ?
 C8 C7 C12 C11 -4.8(4) . . . . ?
 C38 Si3 N6 Fe2 -28.13(19) . . . . ?
 C38 Si3 N6 Fe1 72.5(2) . . . . ?
 C38 Si3 N6 C36 -154.8(3) . . . . ?
 C38 Si3 C39 C41 68.5(3) . . . . ?
 C38 Si3 C39 C42 -172.2(2) . . . . ?
 C38 Si3 C39 C40 -50.4(3) . . . . ?
 C15 Si1 N2 Zn1 -92.47(19) . . . . ?
 C15 Si1 N2 C12 66.5(3) . . . . ?
 C20 C19 C24 N4 175.4(3) . . . . ?
 C20 C19 C24 C23 -4.7(5) . . . . ?
 C20 C21 C22 C23 -1.9(6) . . . . ?
 C13 Si1 N2 Zn1 141.4(2) . . . . ?
 C13 Si1 N2 C12 -59.6(3) . . . . ?
 C14 Si1 N2 Zn1 24.2(2) . . . . ?
 C14 Si1 N2 C12 -176.8(3) . . . . ?
 C25 Si2 N4 Fe2 117.4(2) . . . . ?
 C25 Si2 N4 C24 -79.1(3) . . . . ?
 C37 Si3 N6 Fe2 90.68(18) . . . . ?
 C37 Si3 N6 Fe1 -168.69(17) . . . . ?
 C37 Si3 N6 C36 -36.0(3) . . . . ?
 C37 Si3 C39 C41 -48.3(3) . . . . ?
 C37 Si3 C39 C42 71.0(3) . . . . ?
 C37 Si3 C39 C40 -167.2(2) . . . . ?
 C50 C50 C49 C48 -178.1(5) 2_676 . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT029_6
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Note  
RESPONSE: Structure collected with fixed chi geometry at synchrotron source; 
hardware limit prevents >95% completeness.
;
# start Validation Reply Form
_vrf_PLAT051_6
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      14.58 %     
RESPONSE: Structure collected with synhcrotron radiation; difference in 
Mu(calc) from Shelx program and checkcif due to rounding errors in f', f'', 
and mu values.
;
data_7
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H66 Cl Fe3 N6 Si3, C15 H34 N'
_chemical_formula_sum              'C57 H100 Cl Fe3 N7 Si3'
_chemical_formula_weight           1170.70
_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' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 '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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     26.839(3)
_cell_length_b                     19.358(2)
_cell_length_c                     27.601(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       14340(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9876
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        25.607
_cell_measurement_theta_min        2.3555
_shelx_estimated_absorpt_T_max     0.869
_shelx_estimated_absorpt_T_min     0.761
_exptl_absorpt_coefficient_mu      0.722
_exptl_absorpt_correction_T_max    0.7453
_exptl_absorpt_correction_T_min    0.6448
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.085
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               5024
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0651
_diffrn_reflns_av_unetI/netI       0.0299
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         32
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         23
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         33
_diffrn_reflns_limit_l_min         -33
_diffrn_reflns_number              149866
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.694
_diffrn_reflns_theta_min           1.659
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method         'omega and phi scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  11027
_reflns_number_total               13621
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection         'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           3.038
_refine_diff_density_min           -0.458
_refine_diff_density_rms           0.077
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       661
_refine_ls_number_reflns           13621
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0574
_refine_ls_R_factor_gt             0.0426
_refine_ls_restrained_S_all        1.040
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
# end Validation Reply Form
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0546P)²+31.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1161
_refine_ls_wR_factor_ref           0.1258
_refine_special_details
;
Refinement of all F² against ALL reflections. The weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically.The
disordered solvent could not be located in the Fourier map and has been 
squeezed out by using PLATON/SQUEEZE.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C54) = Uanis(C55B) = Uanis(C55) = Uanis(C56)
2. Others
 Sof(H54C)=Sof(H54D)=Sof(C55B)=Sof(H55C)=Sof(H55D)=Sof(C56B)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C0AA(H0AA,H0AB), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B), C54(H54C,H54D), C54(H54A,H54B), C55(H55A,
 H55B), C55B(H55C,H55D)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C56(H56A,
 H56B,H56C), C56B(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Fe1 Fe 0.30989(2) 0.67562(2) 0.14553(2) 0.01619(10) Uani 1 1 d . . . . .
 Fe2 Fe 0.38074(2) 0.62690(2) 0.21203(2) 0.01597(10) Uani 1 1 d . . . . .
 Fe3 Fe 0.40630(2) 0.68212(2) 0.12048(2) 0.01572(10) Uani 1 1 d . . . . .
 Cl1 Cl 0.37292(2) 0.75083(3) 0.19080(2) 0.01491(14) Uani 1 1 d . . . . .
 Si1 Si 0.46068(3) 0.80200(5) 0.06366(3) 0.02397(19) Uani 1 1 d . . . . .
 Si2 Si 0.21337(3) 0.76149(4) 0.16356(3) 0.01794(17) Uani 1 1 d . . . . .
 Si3 Si 0.43256(3) 0.61751(4) 0.31593(3) 0.01919(17) Uani 1 1 d . . . . .
 N1 N 0.34259(9) 0.64257(12) 0.08519(8) 0.0182(5) Uani 1 1 d . . . . .
 N2 N 0.31689(9) 0.58678(12) 0.18863(9) 0.0175(5) Uani 1 1 d . . . . .
 N3 N 0.42727(9) 0.59637(12) 0.15433(8) 0.0165(5) Uani 1 1 d . . . . .
 N4 N 0.41144(9) 0.74503(13) 0.06500(9) 0.0202(5) Uani 1 1 d . . . . .
 N5 N 0.24994(9) 0.69429(12) 0.18328(9) 0.0182(5) Uani 1 1 d . . . . .
 N6 N 0.43881(9) 0.61436(12) 0.25414(9) 0.0180(5) Uani 1 1 d . . . . .
 C1 C 0.34141(11) 0.56626(15) 0.07626(11) 0.0207(6) Uani 1 1 d . . . . .
 H1 H 0.3302 0.5593 0.0421 0.025 Uiso 1 1 calc R U . . .
 C2 C 0.30477(11) 0.52687(15) 0.10897(11) 0.0222(6) Uani 1 1 d . . . . .
 H2A H 0.2722 0.5509 0.1082 0.027 Uiso 1 1 calc R U . . .
 H2B H 0.2997 0.4801 0.0954 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.32144(11) 0.51976(15) 0.16195(11) 0.0206(6) Uani 1 1 d . . . . .
 H3 H 0.2986 0.4859 0.1779 0.025 Uiso 1 1 calc R U . . .
 C4 C 0.37434(11) 0.48928(15) 0.16383(11) 0.0201(6) Uani 1 1 d . . . . .
 H4A H 0.3729 0.4407 0.1528 0.024 Uiso 1 1 calc R U . . .
 H4B H 0.3858 0.4891 0.1979 0.024 Uiso 1 1 calc R U . . .
 C5 C 0.41314(11) 0.52818(14) 0.13288(10) 0.0183(6) Uani 1 1 d . . . . .
 H5 H 0.4439 0.4991 0.1319 0.022 Uiso 1 1 calc R U . . .
 C6 C 0.39370(11) 0.53397(16) 0.08066(11) 0.0214(6) Uani 1 1 d . . . . .
 H6A H 0.3929 0.4872 0.0661 0.026 Uiso 1 1 calc R U . . .
 H6B H 0.4174 0.5622 0.0616 0.026 Uiso 1 1 calc R U . . .
 C7 C 0.33563(11) 0.68467(15) 0.04288(10) 0.0201(6) Uani 1 1 d . . . . .
 C8 C 0.29502(12) 0.67555(17) 0.01218(11) 0.0254(7) Uani 1 1 d . . . . .
 H8 H 0.2717 0.6398 0.0188 0.030 Uiso 1 1 calc R U . . .
 C9 C 0.28789(13) 0.71784(18) -0.02807(12) 0.0307(8) Uani 1 1 d . . . . .
 H9 H 0.2604 0.7104 -0.0491 0.037 Uiso 1 1 calc R U . . .
 C10 C 0.32118(13) 0.77066(18) -0.03697(12) 0.0311(8) Uani 1 1 d . . . . .
 H10 H 0.3161 0.8004 -0.0639 0.037 Uiso 1 1 calc R U . . .
 C11 C 0.36207(12) 0.78071(17) -0.00687(11) 0.0261(7) Uani 1 1 d . . . . .
 H11 H 0.3846 0.8172 -0.0138 0.031 Uiso 1 1 calc R U . . .
 C12 C 0.37095(11) 0.73808(16) 0.03382(10) 0.0203(6) Uani 1 1 d . . . . .
 C13 C 0.27856(10) 0.59131(15) 0.22445(11) 0.0178(6) Uani 1 1 d . . . . .
 C14 C 0.27547(11) 0.54451(15) 0.26298(11) 0.0221(6) Uani 1 1 d . . . . .
 H14 H 0.2970 0.5055 0.2635 0.027 Uiso 1 1 calc R U . . .
 C15 C 0.24165(11) 0.55387(16) 0.30032(11) 0.0245(7) Uani 1 1 d . . . . .
 H15 H 0.2403 0.5220 0.3265 0.029 Uiso 1 1 calc R U . . .
 C16 C 0.20974(11) 0.61021(16) 0.29920(11) 0.0230(6) Uani 1 1 d . . . . .
 H16 H 0.1868 0.6174 0.3249 0.028 Uiso 1 1 calc R U . . .
 C17 C 0.21132(11) 0.65610(15) 0.26051(11) 0.0200(6) Uani 1 1 d . . . . .
 H17 H 0.1885 0.6937 0.2599 0.024 Uiso 1 1 calc R U . . .
 C18 C 0.24550(10) 0.64881(15) 0.22220(10) 0.0172(6) Uani 1 1 d . . . . .
 C19 C 0.47661(11) 0.59927(14) 0.17477(10) 0.0172(6) Uani 1 1 d . . . . .
 C20 C 0.51854(11) 0.59612(15) 0.14545(11) 0.0201(6) Uani 1 1 d . . . . .
 H20 H 0.5145 0.5886 0.1117 0.024 Uiso 1 1 calc R U . . .
 C21 C 0.56626(11) 0.60360(15) 0.16406(11) 0.0221(6) Uani 1 1 d . . . . .
 H21 H 0.5946 0.6010 0.1435 0.027 Uiso 1 1 calc R U . . .
 C22 C 0.57175(11) 0.61499(15) 0.21364(11) 0.0215(6) Uani 1 1 d . . . . .
 H22 H 0.6041 0.6211 0.2269 0.026 Uiso 1 1 calc R U . . .
 C23 C 0.53066(11) 0.61742(15) 0.24371(11) 0.0201(6) Uani 1 1 d . . . . .
 H23 H 0.5355 0.6244 0.2774 0.024 Uiso 1 1 calc R U . . .
 C24 C 0.48175(11) 0.60988(14) 0.22598(10) 0.0171(6) Uani 1 1 d . . . . .
 C25 C 0.44246(15) 0.89328(18) 0.04958(13) 0.0385(9) Uani 1 1 d . . . . .
 H25A H 0.4399 0.8992 0.0144 0.058 Uiso 1 1 calc R U . . .
 H25B H 0.4677 0.9249 0.0624 0.058 Uiso 1 1 calc R U . . .
 H25C H 0.4102 0.9035 0.0646 0.058 Uiso 1 1 calc R U . . .
 C26 C 0.48758(13) 0.80000(19) 0.12636(12) 0.0318(8) Uani 1 1 d . . . . .
 H26A H 0.4636 0.8200 0.1492 0.048 Uiso 1 1 calc R U . . .
 H26B H 0.5185 0.8269 0.1271 0.048 Uiso 1 1 calc R U . . .
 H26C H 0.4946 0.7521 0.1356 0.048 Uiso 1 1 calc R U . . .
 C27 C 0.51181(13) 0.7742(2) 0.02020(12) 0.0369(9) Uani 1 1 d . . . . .
 C28 C 0.49146(15) 0.7712(3) -0.03165(13) 0.0507(12) Uani 1 1 d . . . . .
 H28A H 0.5171 0.7527 -0.0533 0.076 Uiso 1 1 calc R U . . .
 H28B H 0.4822 0.8178 -0.0422 0.076 Uiso 1 1 calc R U . . .
 H28C H 0.4621 0.7412 -0.0326 0.076 Uiso 1 1 calc R U . . .
 C29 C 0.53083(14) 0.7022(2) 0.03395(14) 0.0455(10) Uani 1 1 d . . . . .
 H29A H 0.5029 0.6696 0.0342 0.068 Uiso 1 1 calc R U . . .
 H29B H 0.5460 0.7039 0.0662 0.068 Uiso 1 1 calc R U . . .
 H29C H 0.5558 0.6871 0.0103 0.068 Uiso 1 1 calc R U . . .
 C30 C 0.55541(16) 0.8261(3) 0.02191(17) 0.0630(14) Uani 1 1 d . . . . .
 H30A H 0.5696 0.8270 0.0546 0.094 Uiso 1 1 calc R U . . .
 H30B H 0.5432 0.8723 0.0134 0.094 Uiso 1 1 calc R U . . .
 H30C H 0.5811 0.8121 -0.0013 0.094 Uiso 1 1 calc R U . . .
 C31 C 0.25345(12) 0.81153(16) 0.12014(12) 0.0276(7) Uani 1 1 d . . . . .
 H31A H 0.2640 0.7812 0.0936 0.041 Uiso 1 1 calc R U . . .
 H31B H 0.2828 0.8291 0.1372 0.041 Uiso 1 1 calc R U . . .
 H31C H 0.2344 0.8504 0.1069 0.041 Uiso 1 1 calc R U . . .
 C32 C 0.19313(13) 0.82364(16) 0.21202(12) 0.0286(7) Uani 1 1 d . . . . .
 H32A H 0.1786 0.8648 0.1969 0.043 Uiso 1 1 calc R U . . .
 H32B H 0.2220 0.8371 0.2316 0.043 Uiso 1 1 calc R U . . .
 H32C H 0.1683 0.8014 0.2328 0.043 Uiso 1 1 calc R U . . .
 C33 C 0.15636(11) 0.72886(16) 0.12955(11) 0.0218(6) Uani 1 1 d . . . . .
 C34 C 0.17349(13) 0.68490(18) 0.08617(12) 0.0324(8) Uani 1 1 d . . . . .
 H34A H 0.1947 0.6471 0.0977 0.049 Uiso 1 1 calc R U . . .
 H34B H 0.1924 0.7139 0.0636 0.049 Uiso 1 1 calc R U . . .
 H34C H 0.1443 0.6657 0.0696 0.049 Uiso 1 1 calc R U . . .
 C35 C 0.12464(12) 0.68318(18) 0.16290(13) 0.0320(8) Uani 1 1 d . . . . .
 H35A H 0.0960 0.6653 0.1448 0.048 Uiso 1 1 calc R U . . .
 H35B H 0.1129 0.7106 0.1905 0.048 Uiso 1 1 calc R U . . .
 H35C H 0.1448 0.6445 0.1747 0.048 Uiso 1 1 calc R U . . .
 C36 C 0.12458(13) 0.78935(18) 0.11134(14) 0.0345(8) Uani 1 1 d . . . . .
 H36A H 0.1449 0.8192 0.0906 0.052 Uiso 1 1 calc R U . . .
 H36B H 0.1123 0.8160 0.1391 0.052 Uiso 1 1 calc R U . . .
 H36C H 0.0963 0.7715 0.0928 0.052 Uiso 1 1 calc R U . . .
 C37 C 0.36667(12) 0.64611(17) 0.32713(12) 0.0271(7) Uani 1 1 d . . . . .
 H37A H 0.3592 0.6863 0.3068 0.041 Uiso 1 1 calc R U . . .
 H37B H 0.3627 0.6585 0.3613 0.041 Uiso 1 1 calc R U . . .
 H37C H 0.3438 0.6084 0.3191 0.041 Uiso 1 1 calc R U . . .
 C38 C 0.47478(12) 0.68225(16) 0.34601(11) 0.0262(7) Uani 1 1 d . . . . .
 H38A H 0.5039 0.6584 0.3594 0.039 Uiso 1 1 calc R U . . .
 H38B H 0.4567 0.7056 0.3722 0.039 Uiso 1 1 calc R U . . .
 H38C H 0.4857 0.7165 0.3221 0.039 Uiso 1 1 calc R U . . .
 C39 C 0.44216(13) 0.53002(17) 0.34619(11) 0.0280(7) Uani 1 1 d . . . . .
 C40 C 0.40483(16) 0.47730(18) 0.32545(15) 0.0422(9) Uani 1 1 d . . . . .
 H40A H 0.3708 0.4926 0.3324 0.063 Uiso 1 1 calc R U . . .
 H40B H 0.4105 0.4321 0.3404 0.063 Uiso 1 1 calc R U . . .
 H40C H 0.4094 0.4736 0.2903 0.063 Uiso 1 1 calc R U . . .
 C41 C 0.43406(16) 0.5362(2) 0.40116(13) 0.0419(9) Uani 1 1 d . . . . .
 H41A H 0.4000 0.5520 0.4075 0.063 Uiso 1 1 calc R U . . .
 H41B H 0.4578 0.5694 0.4146 0.063 Uiso 1 1 calc R U . . .
 H41C H 0.4392 0.4909 0.4163 0.063 Uiso 1 1 calc R U . . .
 C42 C 0.49517(14) 0.50344(18) 0.33703(13) 0.0369(8) Uani 1 1 d . . . . .
 H42A H 0.4990 0.4576 0.3516 0.055 Uiso 1 1 calc R U . . .
 H42B H 0.5193 0.5353 0.3516 0.055 Uiso 1 1 calc R U . . .
 H42C H 0.5011 0.5004 0.3021 0.055 Uiso 1 1 calc R U . . .
 N7 N 0.61873(10) 0.39236(13) 0.18205(9) 0.0237(6) Uani 1 1 d . . . . .
 C0AA C 0.63283(12) 0.45082(15) 0.21631(11) 0.0246(7) Uani 1 1 d . . . . .
 H0AA H 0.6625 0.4746 0.2029 0.030 Uiso 1 1 calc R U . . .
 H0AB H 0.6052 0.4847 0.2167 0.030 Uiso 1 1 calc R U . . .
 C43 C 0.57085(12) 0.35809(16) 0.19858(12) 0.0257(7) Uani 1 1 d . . . . .
 H43A H 0.5772 0.3351 0.2300 0.031 Uiso 1 1 calc R U . . .
 H43B H 0.5620 0.3217 0.1749 0.031 Uiso 1 1 calc R U . . .
 C44 C 0.52611(13) 0.40585(18) 0.20453(14) 0.0363(8) Uani 1 1 d . . . . .
 H44A H 0.5301 0.4333 0.2346 0.044 Uiso 1 1 calc R U . . .
 H44B H 0.5248 0.4384 0.1769 0.044 Uiso 1 1 calc R U . . .
 C45 C 0.47785(14) 0.3656(2) 0.20693(14) 0.0381(9) Uani 1 1 d . . . . .
 H45A H 0.4749 0.3371 0.1773 0.046 Uiso 1 1 calc R U . . .
 H45B H 0.4498 0.3987 0.2069 0.046 Uiso 1 1 calc R U . . .
 C46 C 0.47286(14) 0.3190(2) 0.25072(13) 0.0385(9) Uani 1 1 d . . . . .
 H46A H 0.4406 0.2953 0.2497 0.058 Uiso 1 1 calc R U . . .
 H46B H 0.4751 0.3467 0.2803 0.058 Uiso 1 1 calc R U . . .
 H46C H 0.4997 0.2846 0.2505 0.058 Uiso 1 1 calc R U . . .
 C47 C 0.64418(13) 0.43024(16) 0.26829(11) 0.0273(7) Uani 1 1 d . . . . .
 H47A H 0.6758 0.4038 0.2695 0.033 Uiso 1 1 calc R U . . .
 H47B H 0.6172 0.4004 0.2809 0.033 Uiso 1 1 calc R U . . .
 C48 C 0.64862(12) 0.49500(16) 0.29946(11) 0.0248(7) Uani 1 1 d . . . . .
 H48A H 0.6737 0.5263 0.2849 0.030 Uiso 1 1 calc R U . . .
 H48B H 0.6162 0.5195 0.2996 0.030 Uiso 1 1 calc R U . . .
 C49 C 0.66356(17) 0.4789(2) 0.35103(13) 0.0423(9) Uani 1 1 d . . . . .
 H49A H 0.6974 0.4598 0.3514 0.064 Uiso 1 1 calc R U . . .
 H49B H 0.6403 0.4451 0.3648 0.064 Uiso 1 1 calc R U . . .
 H49C H 0.6626 0.5213 0.3704 0.064 Uiso 1 1 calc R U . . .
 C50 C 0.65842(12) 0.33685(15) 0.18122(11) 0.0240(7) Uani 1 1 d . . . . .
 H50A H 0.6473 0.2998 0.1590 0.029 Uiso 1 1 calc R U . . .
 H50B H 0.6607 0.3165 0.2141 0.029 Uiso 1 1 calc R U . . .
 C51 C 0.71023(13) 0.35940(17) 0.16593(12) 0.0293(7) Uani 1 1 d . . . . .
 H51A H 0.7233 0.3939 0.1892 0.035 Uiso 1 1 calc R U . . .
 H51B H 0.7088 0.3812 0.1335 0.035 Uiso 1 1 calc R U . . .
 C52 C 0.74470(13) 0.29665(17) 0.16447(12) 0.0294(7) Uani 1 1 d . . . . .
 H52A H 0.7449 0.2743 0.1967 0.035 Uiso 1 1 calc R U . . .
 H52B H 0.7316 0.2628 0.1408 0.035 Uiso 1 1 calc R U . . .
 C53 C 0.79779(14) 0.3159(2) 0.15055(14) 0.0397(9) Uani 1 1 d . . . . .
 H53A H 0.7979 0.3365 0.1181 0.059 Uiso 1 1 calc R U . . .
 H53B H 0.8186 0.2743 0.1506 0.059 Uiso 1 1 calc R U . . .
 H53C H 0.8110 0.3492 0.1740 0.059 Uiso 1 1 calc R U . . .
 C54 C 0.61249(14) 0.42421(18) 0.13219(11) 0.0317(7) Uani 1 1 d . . . . .
 H54C H 0.6441 0.4462 0.1221 0.038 Uiso 0.48(2) 1 calc R U P A 2
 H54D H 0.5864 0.4604 0.1334 0.038 Uiso 0.48(2) 1 calc R U P A 2
 H54A H 0.5847 0.4577 0.1344 0.038 Uiso 0.52(2) 1 calc R U P A 1
 H54B H 0.6430 0.4512 0.1254 0.038 Uiso 0.52(2) 1 calc R U P A 1
 C55 C 0.6029(5) 0.3799(6) 0.0888(4) 0.0317(7) Uani 0.52(2) 1 d . . P A 1
 H55A H 0.6322 0.3499 0.0832 0.038 Uiso 0.52(2) 1 calc R U P A 1
 H55B H 0.5739 0.3497 0.0954 0.038 Uiso 0.52(2) 1 calc R U P A 1
 C55B C 0.5974(5) 0.3673(6) 0.0944(4) 0.0317(7) Uani 0.48(2) 1 d . . P A 2
 H55C H 0.5742 0.3341 0.1098 0.038 Uiso 0.48(2) 1 calc R U P A 2
 H55D H 0.6275 0.3415 0.0842 0.038 Uiso 0.48(2) 1 calc R U P A 2
 C56 C 0.5930(5) 0.4203(6) 0.0447(3) 0.0317(7) Uani 0.52(2) 1 d . . P A 1
 H56A H 0.5919 0.3892 0.0167 0.048 Uiso 0.52(2) 1 calc R U P A 1
 H56B H 0.6196 0.4543 0.0401 0.048 Uiso 0.52(2) 1 calc R U P A 1
 H56C H 0.5610 0.4441 0.0479 0.048 Uiso 0.52(2) 1 calc R U P A 1
 C56B C 0.5712(7) 0.4005(6) 0.0474(3) 0.042(3) Uani 0.48(2) 1 d . . P A 2
 H56D H 0.5659 0.3644 0.0230 0.063 Uiso 0.48(2) 1 calc R U P A 2
 H56E H 0.5927 0.4366 0.0340 0.063 Uiso 0.48(2) 1 calc R U P A 2
 H56F H 0.5391 0.4206 0.0567 0.063 Uiso 0.48(2) 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
 Fe1 Fe2 2.8062(6) . ?
 Fe1 Fe3 2.6813(6) . ?
 Fe1 Cl1 2.5579(8) . ?
 Fe1 N1 1.988(2) . ?
 Fe1 N2 2.100(2) . ?
 Fe1 N5 1.951(2) . ?
 Fe2 Fe3 2.8281(6) . ?
 Fe2 Cl1 2.4784(8) . ?
 Fe2 N2 1.989(2) . ?
 Fe2 N3 2.108(2) . ?
 Fe2 N6 1.959(2) . ?
 Fe3 Cl1 2.5178(8) . ?
 Fe3 N1 2.112(2) . ?
 Fe3 N3 1.986(2) . ?
 Fe3 N4 1.961(2) . ?
 Si1 N4 1.722(3) . ?
 Si1 C25 1.874(4) . ?
 Si1 C26 1.876(3) . ?
 Si1 C27 1.900(4) . ?
 Si2 N5 1.718(2) . ?
 Si2 C31 1.879(3) . ?
 Si2 C32 1.879(3) . ?
 Si2 C33 1.903(3) . ?
 Si3 N6 1.715(2) . ?
 Si3 C37 1.879(3) . ?
 Si3 C38 1.883(3) . ?
 Si3 C39 1.906(3) . ?
 N1 C1 1.498(4) . ?
 N1 C7 1.436(4) . ?
 N2 C3 1.497(4) . ?
 N2 C13 1.429(4) . ?
 N3 C5 1.496(4) . ?
 N3 C19 1.441(4) . ?
 N4 C12 1.393(4) . ?
 N5 C18 1.394(4) . ?
 N6 C24 1.393(4) . ?
 C1 C2 1.537(4) . ?
 C1 C6 1.541(4) . ?
 C2 C3 1.535(4) . ?
 C3 C4 1.538(4) . ?
 C4 C5 1.543(4) . ?
 C5 C6 1.537(4) . ?
 C7 C8 1.392(4) . ?
 C7 C12 1.425(4) . ?
 C8 C9 1.393(5) . ?
 C9 C10 1.380(5) . ?
 C10 C11 1.390(5) . ?
 C11 C12 1.414(4) . ?
 C13 C14 1.400(4) . ?
 C13 C18 1.425(4) . ?
 C14 C15 1.385(4) . ?
 C15 C16 1.387(4) . ?
 C16 C17 1.390(4) . ?
 C17 C18 1.407(4) . ?
 C19 C20 1.387(4) . ?
 C19 C24 1.435(4) . ?
 C20 C21 1.387(4) . ?
 C21 C22 1.394(4) . ?
 C22 C23 1.381(4) . ?
 C23 C24 1.409(4) . ?
 C27 C28 1.533(5) . ?
 C27 C29 1.532(5) . ?
 C27 C30 1.543(6) . ?
 C33 C34 1.539(4) . ?
 C33 C35 1.534(4) . ?
 C33 C36 1.533(4) . ?
 C39 C40 1.540(5) . ?
 C39 C41 1.537(5) . ?
 C39 C42 1.534(5) . ?
 N7 C0AA 1.523(4) . ?
 N7 C43 1.516(4) . ?
 N7 C50 1.513(4) . ?
 N7 C54 1.517(4) . ?
 C0AA C47 1.520(4) . ?
 C43 C44 1.524(4) . ?
 C44 C45 1.513(5) . ?
 C45 C46 1.515(5) . ?
 C47 C48 1.525(4) . ?
 C48 C49 1.511(5) . ?
 C50 C51 1.517(5) . ?
 C51 C52 1.528(4) . ?
 C52 C53 1.522(5) . ?
 C54 C55 1.495(12) . ?
 C54 C55B 1.571(13) . ?
 C55 C56 1.470(12) . ?
 C55B C56B 1.607(14) . ?

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
 Fe3 Fe1 Fe2 61.995(16) . . ?
 Cl1 Fe1 Fe2 54.80(2) . . ?
 Cl1 Fe1 Fe3 57.385(19) . . ?
 N1 Fe1 Fe2 98.09(7) . . ?
 N1 Fe1 Fe3 51.19(7) . . ?
 N1 Fe1 Cl1 107.49(7) . . ?
 N1 Fe1 N2 99.88(10) . . ?
 N2 Fe1 Fe2 45.04(6) . . ?
 N2 Fe1 Fe3 95.64(7) . . ?
 N2 Fe1 Cl1 97.48(7) . . ?
 N5 Fe1 Fe2 105.77(7) . . ?
 N5 Fe1 Fe3 157.67(7) . . ?
 N5 Fe1 Cl1 100.31(7) . . ?
 N5 Fe1 N1 150.59(10) . . ?
 N5 Fe1 N2 85.57(10) . . ?
 Fe1 Fe2 Fe3 56.833(16) . . ?
 Cl1 Fe2 Fe1 57.497(19) . . ?
 Cl1 Fe2 Fe3 56.184(19) . . ?
 N2 Fe2 Fe1 48.33(7) . . ?
 N2 Fe2 Fe3 93.82(7) . . ?
 N2 Fe2 Cl1 103.19(7) . . ?
 N2 Fe2 N3 98.95(10) . . ?
 N3 Fe2 Fe1 90.08(6) . . ?
 N3 Fe2 Fe3 44.55(6) . . ?
 N3 Fe2 Cl1 98.22(7) . . ?
 N6 Fe2 Fe1 165.63(7) . . ?
 N6 Fe2 Fe3 112.57(7) . . ?
 N6 Fe2 Cl1 109.12(7) . . ?
 N6 Fe2 N2 146.04(10) . . ?
 N6 Fe2 N3 86.69(10) . . ?
 Fe1 Fe3 Fe2 61.171(14) . . ?
 Cl1 Fe3 Fe1 58.843(19) . . ?
 Cl1 Fe3 Fe2 54.87(2) . . ?
 N1 Fe3 Fe1 47.19(7) . . ?
 N1 Fe3 Fe2 94.51(7) . . ?
 N1 Fe3 Cl1 105.01(7) . . ?
 N3 Fe3 Fe1 96.48(7) . . ?
 N3 Fe3 Fe2 48.13(7) . . ?
 N3 Fe3 Cl1 100.35(7) . . ?
 N3 Fe3 N1 98.24(10) . . ?
 N4 Fe3 Fe1 107.35(7) . . ?
 N4 Fe3 Fe2 161.67(8) . . ?
 N4 Fe3 Cl1 107.39(8) . . ?
 N4 Fe3 N1 85.51(10) . . ?
 N4 Fe3 N3 150.03(10) . . ?
 Fe2 Cl1 Fe1 67.70(2) . . ?
 Fe2 Cl1 Fe3 68.95(2) . . ?
 Fe3 Cl1 Fe1 63.77(2) . . ?
 N4 Si1 C25 114.09(15) . . ?
 N4 Si1 C26 105.21(14) . . ?
 N4 Si1 C27 112.75(16) . . ?
 C25 Si1 C26 108.13(17) . . ?
 C25 Si1 C27 108.93(17) . . ?
 C26 Si1 C27 107.37(16) . . ?
 N5 Si2 C31 105.38(13) . . ?
 N5 Si2 C32 115.11(13) . . ?
 N5 Si2 C33 111.37(13) . . ?
 C31 Si2 C33 108.46(14) . . ?
 C32 Si2 C31 106.82(16) . . ?
 C32 Si2 C33 109.34(15) . . ?
 N6 Si3 C37 105.44(13) . . ?
 N6 Si3 C38 113.78(14) . . ?
 N6 Si3 C39 113.02(13) . . ?
 C37 Si3 C38 107.33(15) . . ?
 C37 Si3 C39 108.49(15) . . ?
 C38 Si3 C39 108.48(15) . . ?
 Fe1 N1 Fe3 81.62(9) . . ?
 C1 N1 Fe1 116.47(18) . . ?
 C1 N1 Fe3 116.77(17) . . ?
 C7 N1 Fe1 116.17(18) . . ?
 C7 N1 Fe3 105.94(18) . . ?
 C7 N1 C1 115.0(2) . . ?
 Fe2 N2 Fe1 86.63(9) . . ?
 C3 N2 Fe1 116.00(18) . . ?
 C3 N2 Fe2 115.33(17) . . ?
 C13 N2 Fe1 106.10(17) . . ?
 C13 N2 Fe2 111.81(18) . . ?
 C13 N2 C3 116.9(2) . . ?
 Fe3 N3 Fe2 87.32(9) . . ?
 C5 N3 Fe2 113.34(17) . . ?
 C5 N3 Fe3 118.67(17) . . ?
 C19 N3 Fe2 103.75(17) . . ?
 C19 N3 Fe3 114.34(18) . . ?
 C19 N3 C5 115.0(2) . . ?
 Si1 N4 Fe3 117.93(13) . . ?
 C12 N4 Fe3 111.57(19) . . ?
 C12 N4 Si1 130.4(2) . . ?
 Si2 N5 Fe1 116.25(13) . . ?
 C18 N5 Fe1 111.41(18) . . ?
 C18 N5 Si2 132.3(2) . . ?
 Si3 N6 Fe2 120.51(13) . . ?
 C24 N6 Fe2 109.55(18) . . ?
 C24 N6 Si3 129.7(2) . . ?
 N1 C1 C2 114.0(2) . . ?
 N1 C1 C6 111.6(2) . . ?
 C2 C1 C6 109.6(2) . . ?
 C3 C2 C1 114.7(2) . . ?
 N2 C3 C2 111.5(2) . . ?
 N2 C3 C4 113.0(2) . . ?
 C2 C3 C4 109.6(2) . . ?
 C3 C4 C5 114.6(2) . . ?
 N3 C5 C4 112.5(2) . . ?
 N3 C5 C6 113.1(2) . . ?
 C6 C5 C4 109.0(2) . . ?
 C5 C6 C1 114.4(2) . . ?
 C8 C7 N1 121.7(3) . . ?
 C8 C7 C12 120.4(3) . . ?
 C12 C7 N1 117.9(3) . . ?
 C7 C8 C9 121.2(3) . . ?
 C10 C9 C8 119.2(3) . . ?
 C9 C10 C11 120.6(3) . . ?
 C10 C11 C12 121.7(3) . . ?
 N4 C12 C7 118.7(3) . . ?
 N4 C12 C11 124.5(3) . . ?
 C11 C12 C7 116.8(3) . . ?
 C14 C13 N2 121.9(3) . . ?
 C14 C13 C18 120.1(3) . . ?
 C18 C13 N2 117.8(2) . . ?
 C15 C14 C13 121.3(3) . . ?
 C14 C15 C16 119.4(3) . . ?
 C15 C16 C17 120.1(3) . . ?
 C16 C17 C18 122.2(3) . . ?
 N5 C18 C13 118.3(3) . . ?
 N5 C18 C17 124.8(3) . . ?
 C17 C18 C13 116.8(3) . . ?
 C20 C19 N3 121.0(3) . . ?
 C20 C19 C24 120.2(3) . . ?
 C24 C19 N3 118.7(2) . . ?
 C19 C20 C21 121.9(3) . . ?
 C20 C21 C22 118.5(3) . . ?
 C23 C22 C21 120.7(3) . . ?
 C22 C23 C24 122.1(3) . . ?
 N6 C24 C19 118.6(2) . . ?
 N6 C24 C23 124.8(3) . . ?
 C23 C24 C19 116.5(3) . . ?
 C28 C27 Si1 110.0(2) . . ?
 C28 C27 C30 108.9(3) . . ?
 C29 C27 Si1 110.0(2) . . ?
 C29 C27 C28 108.4(3) . . ?
 C29 C27 C30 109.4(3) . . ?
 C30 C27 Si1 110.1(3) . . ?
 C34 C33 Si2 109.1(2) . . ?
 C35 C33 Si2 110.0(2) . . ?
 C35 C33 C34 108.3(3) . . ?
 C36 C33 Si2 110.8(2) . . ?
 C36 C33 C34 109.5(3) . . ?
 C36 C33 C35 109.2(3) . . ?
 C40 C39 Si3 109.7(2) . . ?
 C41 C39 Si3 110.2(2) . . ?
 C41 C39 C40 109.0(3) . . ?
 C42 C39 Si3 110.6(2) . . ?
 C42 C39 C40 108.7(3) . . ?
 C42 C39 C41 108.7(3) . . ?
 C43 N7 C0AA 110.4(2) . . ?
 C43 N7 C54 110.9(3) . . ?
 C50 N7 C0AA 111.2(2) . . ?
 C50 N7 C43 106.9(2) . . ?
 C50 N7 C54 110.6(2) . . ?
 C54 N7 C0AA 106.8(2) . . ?
 C47 C0AA N7 116.2(2) . . ?
 N7 C43 C44 115.8(3) . . ?
 C45 C44 C43 111.5(3) . . ?
 C44 C45 C46 114.7(3) . . ?
 C0AA C47 C48 109.4(3) . . ?
 C49 C48 C47 112.5(3) . . ?
 N7 C50 C51 116.4(3) . . ?
 C50 C51 C52 109.5(3) . . ?
 C53 C52 C51 112.3(3) . . ?
 N7 C54 C55B 110.2(5) . . ?
 C55 C54 N7 120.9(5) . . ?
 C56 C55 C54 113.0(7) . . ?
 C54 C55B C56B 111.6(7) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT094_7
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.63 Report
RESPONSE: Remaining residual density is located next to a disordered butyl 
group on the tetrabutyl ammonium counterion. The large Q peak is accounted for
by a failure of the disorder modeling to successfully fit all of the remaining 
electron density.
;
_vrf_PLAT097_7
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.04 eA-3  
RESPONSE: Remaining residual density is located next to a disordered butyl 
group on the tetrabutyl ammonium counterion. The large Q peak is accounted for
by a failure of the disorder modeling to successfully fit all of the remaining 
electron density.
;
_vrf_PLAT410_7
;
PROBLEM: Short Intra H...H Contact  H43B   ..  H55C    ..       1.84 Ang.  
RESPONSE: H43B and H55C are on the tetrabutyl ammonium counterion. H55C is on
the butyl group which has been modeled for disorder. The short interatomic 
distance is a result of this modeling.
;
data_8
_audit_creation_date               2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number       '2014/7'
#===END
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H66 Cl N6 Si3 Zn3, C16 H36 N'
_chemical_formula_sum              'C58 H102 Cl N7 Si3 Zn3'
_chemical_formula_weight           1213.29
_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' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 '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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     27.1744(9)
_cell_length_b                     19.1482(7)
_cell_length_c                     27.5979(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       14360.3(9)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9987
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        23.4635
_cell_measurement_theta_min        2.3575
_shelx_estimated_absorpt_T_max     0.676
_shelx_estimated_absorpt_T_min     0.663
_exptl_absorpt_coefficient_mu      1.117
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.6798
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      1.122
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               5184
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.39
_exptl_crystal_size_min            0.38
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1071
_diffrn_reflns_av_unetI/netI       0.0453
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         32
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              205391
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.056
_diffrn_reflns_theta_max           25.056
_diffrn_reflns_theta_min           1.476
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method         'omega and phi scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9744
_reflns_number_total               12718
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection         'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution      'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max           0.447
_refine_diff_density_min           -0.309
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       676
_refine_ls_number_reflns           12718
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0528
_refine_ls_R_factor_gt             0.0332
_refine_ls_restrained_S_all        1.028
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
# end Validation Reply Form
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0270P)²+9.8825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0721
_refine_ls_wR_factor_ref           0.0791
_refine_special_details
;
Refinement of all F² against ALL reflections. The weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigm(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F² are statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger. All non-H atoms were 
located in difference-Fourier maps, and then refined anisotropically.The
disordered solvent could not be located in the Fourier map and has been 
squeezed out by using PLATON/SQUEEZE.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C57A)
Uanis(C58) = Uanis(C58A)
2. Others
 Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=1-FVAR(1)
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C3(H3), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C43(H43A,H43B), C51(H51A,H51B), C6(H6A,H6B), C2(H2A,H2B),
 C44(H44A,H44B), C47(H47A,H47B), C45(H45A,H45B), C52(H52A,H52B), C53(H53A,H53B),
  C55(H55A,H55B), C49(H49A,H49B), C56(H56A,H56B), C56(H56C,H56D), C48(H48A,
 H48B), C57(H57A,H57B), C57A(H57C,H57D)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C10(H10), C8(H8), C20(H20), C22(H22), C35(H35), C21(H21),
 C32(H32), C11(H11), C34(H34), C33(H33)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C30(H30A,H30B,
 H30C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C28(H28A,
 H28B,H28C), C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C18(H18A,H18B,H18C),
 C50(H50A,H50B,H50C), C17(H17A,H17B,H17C), C46(H46A,H46B,H46C), C40(H40A,H40B,
 H40C), C54(H54A,H54B,H54C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C58(H58A,
 H58B,H58C), C58A(H58D,H58E,H58F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Zn01 Zn 0.40561(2) 0.67492(2) 0.38372(2) 0.01913(8) Uani 1 1 d . . . . .
 Zn02 Zn 0.38239(2) 0.61850(2) 0.28422(2) 0.01883(8) Uani 1 1 d . . . . .
 Zn03 Zn 0.30265(2) 0.66767(2) 0.35087(2) 0.01996(8) Uani 1 1 d . . . . .
 Cl1 Cl 0.37094(2) 0.74313(3) 0.30896(2) 0.01767(13) Uani 1 1 d . . . . .
 Si2 Si 0.20920(3) 0.75857(4) 0.33329(3) 0.02161(16) Uani 1 1 d . . . . .
 Si1 Si 0.43448(3) 0.61319(4) 0.18096(3) 0.02267(17) Uani 1 1 d . . . . .
 Si3 Si 0.46039(3) 0.79580(4) 0.43841(3) 0.02800(18) Uani 1 1 d . . . . .
 N3 N 0.31734(7) 0.58607(10) 0.30527(7) 0.0187(5) Uani 1 1 d . . . . .
 N1 N 0.42513(7) 0.59575(10) 0.34371(7) 0.0172(5) Uani 1 1 d . . . . .
 N6 N 0.41156(8) 0.73962(11) 0.43606(7) 0.0222(5) Uani 1 1 d . . . . .
 N2 N 0.43859(7) 0.60824(11) 0.24290(7) 0.0216(5) Uani 1 1 d . . . . .
 N5 N 0.33815(7) 0.64296(11) 0.40977(7) 0.0201(5) Uani 1 1 d . . . . .
 N4 N 0.24521(7) 0.69028(11) 0.31448(7) 0.0210(5) Uani 1 1 d . . . . .
 N7 N 0.62249(8) 0.39016(11) 0.31764(8) 0.0281(5) Uani 1 1 d . . . . .
 C19 C 0.27823(9) 0.59094(13) 0.26982(9) 0.0214(6) Uani 1 1 d . . . . .
 C7 C 0.47433(9) 0.59708(13) 0.32342(9) 0.0180(5) Uani 1 1 d . . . . .
 C5 C 0.32071(9) 0.51815(13) 0.33227(9) 0.0233(6) Uani 1 1 d . . . . .
 H5 H 0.2988 0.4839 0.3155 0.028 Uiso 1 1 calc R U . . .
 C31 C 0.33228(9) 0.68487(13) 0.45296(9) 0.0227(6) Uani 1 1 d . . . . .
 C23 C 0.20774(9) 0.65150(13) 0.23726(9) 0.0226(6) Uani 1 1 d . . . . .
 H23 H 0.1834 0.6870 0.2393 0.027 Uiso 1 1 calc R U . . .
 C24 C 0.24274(9) 0.64576(13) 0.27474(9) 0.0204(6) Uani 1 1 d . . . . .
 C9 C 0.56268(9) 0.60066(14) 0.33535(10) 0.0258(6) Uani 1 1 d . . . . .
 H9 H 0.5902 0.5992 0.3565 0.031 Uiso 1 1 calc R U . . .
 C36 C 0.36940(9) 0.73439(13) 0.46483(9) 0.0224(6) Uani 1 1 d . . . . .
 C12 C 0.47991(9) 0.60469(13) 0.27239(9) 0.0190(6) Uani 1 1 d . . . . .
 C4 C 0.37318(9) 0.48731(13) 0.33280(10) 0.0237(6) Uani 1 1 d . . . . .
 H4A H 0.3713 0.4383 0.3440 0.028 Uiso 1 1 calc R U . . .
 H4B H 0.3860 0.4869 0.2992 0.028 Uiso 1 1 calc R U . . .
 C3 C 0.41011(9) 0.52681(13) 0.36519(9) 0.0219(6) Uani 1 1 d . . . . .
 H3 H 0.4404 0.4974 0.3676 0.026 Uiso 1 1 calc R U . . .
 C10 C 0.56890(9) 0.60887(13) 0.28596(9) 0.0247(6) Uani 1 1 d . . . . .
 H10 H 0.6011 0.6137 0.2730 0.030 Uiso 1 1 calc R U . . .
 C8 C 0.51493(9) 0.59458(13) 0.35329(9) 0.0223(6) Uani 1 1 d . . . . .
 H8 H 0.5102 0.5885 0.3871 0.027 Uiso 1 1 calc R U . . .
 C20 C 0.27625(9) 0.54582(14) 0.23038(9) 0.0250(6) Uani 1 1 d . . . . .
 H20 H 0.2992 0.5085 0.2284 0.030 Uiso 1 1 calc R U . . .
 C43 C 0.63663(11) 0.44739(14) 0.28196(10) 0.0302(7) Uani 1 1 d . . . . .
 H43A H 0.6102 0.4830 0.2820 0.036 Uiso 1 1 calc R U . . .
 H43B H 0.6669 0.4703 0.2940 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.20756(9) 0.60735(14) 0.19766(10) 0.0264(6) Uani 1 1 d . . . . .
 H22 H 0.1838 0.6137 0.1728 0.032 Uiso 1 1 calc R U . . .
 C51 C 0.66103(10) 0.33309(14) 0.31976(10) 0.0290(6) Uani 1 1 d . . . . .
 H51A H 0.6634 0.3113 0.2873 0.035 Uiso 1 1 calc R U . . .
 H51B H 0.6495 0.2967 0.3425 0.035 Uiso 1 1 calc R U . . .
 C27 C 0.15262(9) 0.72674(14) 0.36716(10) 0.0262(6) Uani 1 1 d . . . . .
 C6 C 0.30233(9) 0.52535(14) 0.38451(9) 0.0249(6) Uani 1 1 d . . . . .
 H6A H 0.2970 0.4780 0.3979 0.030 Uiso 1 1 calc R U . . .
 H6B H 0.2701 0.5494 0.3840 0.030 Uiso 1 1 calc R U . . .
 C1 C 0.33681(9) 0.56538(13) 0.41863(9) 0.0236(6) Uani 1 1 d . . . . .
 H1 H 0.3243 0.5582 0.4523 0.028 Uiso 1 1 calc R U . . .
 C35 C 0.36122(10) 0.77518(15) 0.50654(9) 0.0276(6) Uani 1 1 d . . . . .
 H35 H 0.3850 0.8091 0.5155 0.033 Uiso 1 1 calc R U . . .
 C21 C 0.24168(9) 0.55406(15) 0.19394(10) 0.0272(6) Uani 1 1 d . . . . .
 H21 H 0.2414 0.5236 0.1668 0.033 Uiso 1 1 calc R U . . .
 C32 C 0.29098(10) 0.67796(15) 0.48223(9) 0.0272(6) Uani 1 1 d . . . . .
 H32 H 0.2666 0.6445 0.4738 0.033 Uiso 1 1 calc R U . . .
 C2 C 0.38857(9) 0.53294(14) 0.41638(9) 0.0232(6) Uani 1 1 d . . . . .
 H2A H 0.4111 0.5616 0.4363 0.028 Uiso 1 1 calc R U . . .
 H2B H 0.3873 0.4858 0.4310 0.028 Uiso 1 1 calc R U . . .
 C44 C 0.64539(11) 0.42461(15) 0.23020(10) 0.0334(7) Uani 1 1 d . . . . .
 H44A H 0.6174 0.3960 0.2188 0.040 Uiso 1 1 calc R U . . .
 H44B H 0.6756 0.3958 0.2284 0.040 Uiso 1 1 calc R U . . .
 C15 C 0.44503(10) 0.52603(15) 0.15001(10) 0.0307(7) Uani 1 1 d . . . . .
 C11 C 0.52853(9) 0.61008(14) 0.25517(9) 0.0242(6) Uani 1 1 d . . . . .
 H11 H 0.5339 0.6147 0.2213 0.029 Uiso 1 1 calc R U . . .
 C25 C 0.18975(11) 0.81933(14) 0.28349(10) 0.0325(7) Uani 1 1 d . . . . .
 H25A H 0.2181 0.8301 0.2629 0.049 Uiso 1 1 calc R U . . .
 H25B H 0.1769 0.8626 0.2976 0.049 Uiso 1 1 calc R U . . .
 H25C H 0.1641 0.7970 0.2639 0.049 Uiso 1 1 calc R U . . .
 C14 C 0.47706(10) 0.67992(14) 0.15407(10) 0.0307(7) Uani 1 1 d . . . . .
 H14A H 0.4894 0.7107 0.1797 0.046 Uiso 1 1 calc R U . . .
 H14B H 0.4592 0.7077 0.1300 0.046 Uiso 1 1 calc R U . . .
 H14C H 0.5048 0.6562 0.1385 0.046 Uiso 1 1 calc R U . . .
 C47 C 0.57442(10) 0.35570(15) 0.30208(11) 0.0324(7) Uani 1 1 d . . . . .
 H47A H 0.5800 0.3311 0.2710 0.039 Uiso 1 1 calc R U . . .
 H47B H 0.5654 0.3201 0.3265 0.039 Uiso 1 1 calc R U . . .
 C34 C 0.31954(11) 0.76738(16) 0.53497(10) 0.0342(7) Uani 1 1 d . . . . .
 H34 H 0.3152 0.7960 0.5628 0.041 Uiso 1 1 calc R U . . .
 C45 C 0.65090(11) 0.48909(15) 0.19812(10) 0.0336(7) Uani 1 1 d . . . . .
 H45A H 0.6203 0.5170 0.2000 0.040 Uiso 1 1 calc R U . . .
 H45B H 0.6781 0.5182 0.2108 0.040 Uiso 1 1 calc R U . . .
 C13 C 0.37003(10) 0.64212(15) 0.16762(10) 0.0322(7) Uani 1 1 d . . . . .
 H13A H 0.3471 0.6040 0.1749 0.048 Uiso 1 1 calc R U . . .
 H13B H 0.3673 0.6547 0.1333 0.048 Uiso 1 1 calc R U . . .
 H13C H 0.3619 0.6828 0.1877 0.048 Uiso 1 1 calc R U . . .
 C30 C 0.12189(10) 0.67949(16) 0.33419(11) 0.0368(7) Uani 1 1 d . . . . .
 H30A H 0.1090 0.7069 0.3070 0.055 Uiso 1 1 calc R U . . .
 H30B H 0.0944 0.6598 0.3527 0.055 Uiso 1 1 calc R U . . .
 H30C H 0.1426 0.6416 0.3218 0.055 Uiso 1 1 calc R U . . .
 C33 C 0.28422(10) 0.71844(16) 0.52326(10) 0.0323(7) Uani 1 1 d . . . . .
 H33 H 0.2558 0.7126 0.5430 0.039 Uiso 1 1 calc R U . . .
 C52 C 0.71230(10) 0.35589(15) 0.33522(11) 0.0348(7) Uani 1 1 d . . . . .
 H52A H 0.7107 0.3786 0.3674 0.042 Uiso 1 1 calc R U . . .
 H52B H 0.7254 0.3902 0.3117 0.042 Uiso 1 1 calc R U . . .
 C38 C 0.48775(11) 0.79502(16) 0.37626(10) 0.0359(7) Uani 1 1 d . . . . .
 H38A H 0.4950 0.7468 0.3667 0.054 Uiso 1 1 calc R U . . .
 H38B H 0.5182 0.8223 0.3762 0.054 Uiso 1 1 calc R U . . .
 H38C H 0.4644 0.8155 0.3533 0.054 Uiso 1 1 calc R U . . .
 C26 C 0.24818(10) 0.80999(14) 0.37624(11) 0.0331(7) Uani 1 1 d . . . . .
 H26A H 0.2582 0.7801 0.4033 0.050 Uiso 1 1 calc R U . . .
 H26B H 0.2293 0.8498 0.3886 0.050 Uiso 1 1 calc R U . . .
 H26C H 0.2775 0.8270 0.3593 0.050 Uiso 1 1 calc R U . . .
 C29 C 0.16868(11) 0.68386(16) 0.41146(11) 0.0375(8) Uani 1 1 d . . . . .
 H29A H 0.1896 0.6451 0.4009 0.056 Uiso 1 1 calc R U . . .
 H29B H 0.1395 0.6654 0.4280 0.056 Uiso 1 1 calc R U . . .
 H29C H 0.1872 0.7138 0.4338 0.056 Uiso 1 1 calc R U . . .
 C53 C 0.74627(11) 0.29256(16) 0.33753(11) 0.0370(7) Uani 1 1 d . . . . .
 H53A H 0.7329 0.2587 0.3612 0.044 Uiso 1 1 calc R U . . .
 H53B H 0.7469 0.2695 0.3054 0.044 Uiso 1 1 calc R U . . .
 C39 C 0.50939(11) 0.76542(18) 0.48247(11) 0.0407(8) Uani 1 1 d . . . . .
 C55 C 0.61713(12) 0.42568(15) 0.36669(9) 0.0346(7) Uani 1 1 d . . . . .
 H55A H 0.6486 0.4490 0.3746 0.042 Uiso 1 1 calc R U . . .
 H55B H 0.5917 0.4624 0.3639 0.042 Uiso 1 1 calc R U . . .
 C28 C 0.12090(11) 0.78817(16) 0.38430(11) 0.0385(8) Uani 1 1 d . . . . .
 H28A H 0.1407 0.8192 0.4047 0.058 Uiso 1 1 calc R U . . .
 H28B H 0.0929 0.7705 0.4030 0.058 Uiso 1 1 calc R U . . .
 H28C H 0.1088 0.8141 0.3561 0.058 Uiso 1 1 calc R U . . .
 C16 C 0.49686(11) 0.49843(16) 0.16055(11) 0.0394(8) Uani 1 1 d . . . . .
 H16A H 0.5213 0.5312 0.1477 0.059 Uiso 1 1 calc R U . . .
 H16B H 0.5011 0.4528 0.1450 0.059 Uiso 1 1 calc R U . . .
 H16C H 0.5013 0.4936 0.1956 0.059 Uiso 1 1 calc R U . . .
 C37 C 0.44287(12) 0.88824(15) 0.45330(11) 0.0421(8) Uani 1 1 d . . . . .
 H37A H 0.4114 0.8996 0.4378 0.063 Uiso 1 1 calc R U . . .
 H37B H 0.4684 0.9201 0.4414 0.063 Uiso 1 1 calc R U . . .
 H37C H 0.4396 0.8933 0.4885 0.063 Uiso 1 1 calc R U . . .
 C18 C 0.40745(12) 0.47218(15) 0.16802(12) 0.0460(8) Uani 1 1 d . . . . .
 H18A H 0.4098 0.4680 0.2033 0.069 Uiso 1 1 calc R U . . .
 H18B H 0.4143 0.4268 0.1531 0.069 Uiso 1 1 calc R U . . .
 H18C H 0.3742 0.4874 0.1591 0.069 Uiso 1 1 calc R U . . .
 C49 C 0.48274(11) 0.36550(17) 0.29252(11) 0.0420(8) Uani 1 1 d . . . . .
 H49A H 0.4790 0.3364 0.3220 0.050 Uiso 1 1 calc R U . . .
 H49B H 0.4554 0.3997 0.2922 0.050 Uiso 1 1 calc R U . . .
 C50 C 0.47803(12) 0.31950(18) 0.24900(11) 0.0466(8) Uani 1 1 d . . . . .
 H50A H 0.4820 0.3476 0.2196 0.070 Uiso 1 1 calc R U . . .
 H50B H 0.4455 0.2975 0.2489 0.070 Uiso 1 1 calc R U . . .
 H50C H 0.5035 0.2833 0.2500 0.070 Uiso 1 1 calc R U . . .
 C56 C 0.60344(13) 0.37800(18) 0.40855(10) 0.0478(9) Uani 1 1 d . . . . .
 H56A H 0.6289 0.3416 0.4128 0.057 Uiso 0.803(8) 1 calc R U P A 1
 H56B H 0.5716 0.3547 0.4018 0.057 Uiso 0.803(8) 1 calc R U P A 1
 H56C H 0.5850 0.3385 0.3942 0.057 Uiso 0.197(8) 1 calc R U P A 2
 H56D H 0.6347 0.3584 0.4209 0.057 Uiso 0.197(8) 1 calc R U P A 2
 C48 C 0.53131(11) 0.40516(17) 0.29582(12) 0.0428(8) Uani 1 1 d . . . . .
 H48A H 0.5360 0.4331 0.2660 0.051 Uiso 1 1 calc R U . . .
 H48B H 0.5301 0.4378 0.3236 0.051 Uiso 1 1 calc R U . . .
 C17 C 0.43959(13) 0.53386(17) 0.09485(10) 0.0461(9) Uani 1 1 d . . . . .
 H17A H 0.4071 0.5532 0.0873 0.069 Uiso 1 1 calc R U . . .
 H17B H 0.4430 0.4880 0.0794 0.069 Uiso 1 1 calc R U . . .
 H17C H 0.4652 0.5653 0.0826 0.069 Uiso 1 1 calc R U . . .
 C46 C 0.66124(14) 0.47188(18) 0.14575(11) 0.0535(10) Uani 1 1 d . . . . .
 H46A H 0.6624 0.5151 0.1268 0.080 Uiso 1 1 calc R U . . .
 H46B H 0.6351 0.4416 0.1332 0.080 Uiso 1 1 calc R U . . .
 H46C H 0.6929 0.4478 0.1433 0.080 Uiso 1 1 calc R U . . .
 C40 C 0.48828(12) 0.7626(2) 0.53388(11) 0.0569(10) Uani 1 1 d . . . . .
 H40A H 0.4786 0.8097 0.5440 0.085 Uiso 1 1 calc R U . . .
 H40B H 0.5133 0.7445 0.5561 0.085 Uiso 1 1 calc R U . . .
 H40C H 0.4594 0.7319 0.5344 0.085 Uiso 1 1 calc R U . . .
 C54 C 0.79862(12) 0.31193(19) 0.35205(12) 0.0493(9) Uani 1 1 d . . . . .
 H54A H 0.8122 0.3450 0.3285 0.074 Uiso 1 1 calc R U . . .
 H54B H 0.8190 0.2698 0.3527 0.074 Uiso 1 1 calc R U . . .
 H54C H 0.7983 0.3334 0.3843 0.074 Uiso 1 1 calc R U . . .
 C42 C 0.52731(12) 0.69183(19) 0.46924(12) 0.0539(10) Uani 1 1 d . . . . .
 H42A H 0.4992 0.6599 0.4680 0.081 Uiso 1 1 calc R U . . .
 H42B H 0.5507 0.6756 0.4938 0.081 Uiso 1 1 calc R U . . .
 H42C H 0.5435 0.6930 0.4375 0.081 Uiso 1 1 calc R U . . .
 C41 C 0.55352(13) 0.8161(2) 0.48189(14) 0.0704(12) Uani 1 1 d . . . . .
 H41A H 0.5671 0.8186 0.4490 0.106 Uiso 1 1 calc R U . . .
 H41B H 0.5789 0.7992 0.5042 0.106 Uiso 1 1 calc R U . . .
 H41C H 0.5426 0.8626 0.4921 0.106 Uiso 1 1 calc R U . . .
 C57 C 0.5993(2) 0.4228(3) 0.45524(16) 0.0427(13) Uani 0.803(8) 1 d . . P A 1
 H57A H 0.5964 0.3912 0.4835 0.051 Uiso 0.803(8) 1 calc R U P A 1
 H57B H 0.6300 0.4501 0.4591 0.051 Uiso 0.803(8) 1 calc R U P A 1
 C58 C 0.5561(3) 0.4727(4) 0.45542(18) 0.096(3) Uani 0.803(8) 1 d . . P A 1
 H58A H 0.5605 0.5078 0.4299 0.144 Uiso 0.803(8) 1 calc R U P A 1
 H58B H 0.5540 0.4960 0.4870 0.144 Uiso 0.803(8) 1 calc R U P A 1
 H58C H 0.5256 0.4466 0.4495 0.144 Uiso 0.803(8) 1 calc R U P A 1
 C57A C 0.5758(9) 0.3999(12) 0.4505(7) 0.0427(13) Uani 0.197(8) 1 d . . P A 2
 H57C H 0.5948 0.4369 0.4673 0.051 Uiso 0.197(8) 1 calc R U P A 2
 H57D H 0.5734 0.3598 0.4730 0.051 Uiso 0.197(8) 1 calc R U P A 2
 C58A C 0.5257(11) 0.4266(17) 0.4416(8) 0.096(3) Uani 0.197(8) 1 d . . P A 2
 H58D H 0.5068 0.3917 0.4236 0.144 Uiso 0.197(8) 1 calc R U P A 2
 H58E H 0.5276 0.4698 0.4228 0.144 Uiso 0.197(8) 1 calc R U P A 2
 H58F H 0.5095 0.4359 0.4727 0.144 Uiso 0.197(8) 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
 Zn01 Zn02 3.0177(4) . ?
 Zn01 Zn03 2.9444(4) . ?
 Zn01 Cl1 2.6173(6) . ?
 Zn01 N1 1.949(2) . ?
 Zn01 N6 1.910(2) . ?
 Zn01 N5 2.062(2) . ?
 Zn02 Zn03 2.9942(4) . ?
 Zn02 Cl1 2.5017(7) . ?
 Zn02 N3 1.962(2) . ?
 Zn02 N1 2.058(2) . ?
 Zn02 N2 1.916(2) . ?
 Zn03 Cl1 2.6210(6) . ?
 Zn03 N3 2.046(2) . ?
 Zn03 N5 1.948(2) . ?
 Zn03 N4 1.906(2) . ?
 Si2 N4 1.714(2) . ?
 Si2 C27 1.900(3) . ?
 Si2 C25 1.877(3) . ?
 Si2 C26 1.870(3) . ?
 Si1 N2 1.716(2) . ?
 Si1 C15 1.897(3) . ?
 Si1 C14 1.877(3) . ?
 Si1 C13 1.873(3) . ?
 Si3 N6 1.709(2) . ?
 Si3 C38 1.870(3) . ?
 Si3 C39 1.895(3) . ?
 Si3 C37 1.878(3) . ?
 N3 C19 1.447(3) . ?
 N3 C5 1.502(3) . ?
 N1 C7 1.450(3) . ?
 N1 C3 1.504(3) . ?
 N6 C36 1.397(3) . ?
 N2 C12 1.388(3) . ?
 N5 C31 1.446(3) . ?
 N5 C1 1.506(3) . ?
 N4 C24 1.391(3) . ?
 N7 C43 1.522(3) . ?
 N7 C51 1.515(3) . ?
 N7 C47 1.525(3) . ?
 N7 C55 1.522(3) . ?
 C19 C24 1.432(3) . ?
 C19 C20 1.391(3) . ?
 C7 C12 1.424(3) . ?
 C7 C8 1.378(3) . ?
 C5 H5 1.0000 . ?
 C5 C4 1.543(3) . ?
 C5 C6 1.532(4) . ?
 C31 C36 1.423(4) . ?
 C31 C32 1.389(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.409(3) . ?
 C23 C22 1.382(4) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.382(4) . ?
 C9 C8 1.394(3) . ?
 C36 C35 1.409(4) . ?
 C12 C11 1.408(3) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C3 1.542(4) . ?
 C3 H3 1.0000 . ?
 C3 C2 1.534(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.388(4) . ?
 C8 H8 0.9500 . ?
 C20 H20 0.9500 . ?
 C20 C21 1.385(4) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C44 1.512(4) . ?
 C22 H22 0.9500 . ?
 C22 C21 1.383(4) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.521(4) . ?
 C27 C30 1.531(4) . ?
 C27 C29 1.536(4) . ?
 C27 C28 1.533(4) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C1 1.534(4) . ?
 C1 H1 1.0000 . ?
 C1 C2 1.539(3) . ?
 C35 H35 0.9500 . ?
 C35 C34 1.386(4) . ?
 C21 H21 0.9500 . ?
 C32 H32 0.9500 . ?
 C32 C33 1.384(4) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C45 1.527(4) . ?
 C15 C16 1.532(4) . ?
 C15 C18 1.534(4) . ?
 C15 C17 1.537(4) . ?
 C11 H11 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 C48 1.516(4) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.380(4) . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C46 1.509(4) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C33 H33 0.9500 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.525(4) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.524(4) . ?
 C39 C40 1.531(4) . ?
 C39 C42 1.535(4) . ?
 C39 C41 1.542(4) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.519(4) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C50 1.495(4) . ?
 C49 C48 1.526(4) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 H56C 0.9900 . ?
 C56 H56D 0.9900 . ?
 C56 C57 1.552(5) . ?
 C56 C57A 1.44(2) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C58 1.515(6) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C57A H57C 0.9900 . ?
 C57A H57D 0.9900 . ?
 C57A C58A 1.48(3) . ?
 C58A H58D 0.9800 . ?
 C58A H58E 0.9800 . ?
 C58A H58F 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
 Zn03 Zn01 Zn02 60.276(9) . . ?
 Cl1 Zn01 Zn02 52.125(15) . . ?
 Cl1 Zn01 Zn03 55.859(15) . . ?
 N1 Zn01 Zn02 42.51(6) . . ?
 N1 Zn01 Zn03 92.72(6) . . ?
 N1 Zn01 Cl1 92.26(6) . . ?
 N1 Zn01 N5 102.04(8) . . ?
 N6 Zn01 Zn02 159.75(6) . . ?
 N6 Zn01 Zn03 110.11(6) . . ?
 N6 Zn01 Cl1 107.63(6) . . ?
 N6 Zn01 N1 155.51(9) . . ?
 N6 Zn01 N5 90.23(8) . . ?
 N5 Zn01 Zn02 91.44(6) . . ?
 N5 Zn01 Zn03 41.28(6) . . ?
 N5 Zn01 Cl1 95.91(6) . . ?
 Zn03 Zn02 Zn01 58.649(9) . . ?
 Cl1 Zn02 Zn01 55.670(15) . . ?
 Cl1 Zn02 Zn03 56.107(15) . . ?
 N3 Zn02 Zn01 91.85(6) . . ?
 N3 Zn02 Zn03 42.73(6) . . ?
 N3 Zn02 Cl1 96.27(6) . . ?
 N3 Zn02 N1 101.85(8) . . ?
 N1 Zn02 Zn01 39.79(5) . . ?
 N1 Zn02 Zn03 89.13(5) . . ?
 N1 Zn02 Cl1 93.11(6) . . ?
 N2 Zn02 Zn01 114.30(6) . . ?
 N2 Zn02 Zn03 167.07(7) . . ?
 N2 Zn02 Cl1 111.06(7) . . ?
 N2 Zn02 N3 149.55(9) . . ?
 N2 Zn02 N1 90.19(8) . . ?
 Zn01 Zn03 Zn02 61.075(10) . . ?
 Cl1 Zn03 Zn01 55.739(15) . . ?
 Cl1 Zn03 Zn02 52.402(15) . . ?
 N3 Zn03 Zn01 92.30(6) . . ?
 N3 Zn03 Zn02 40.60(6) . . ?
 N3 Zn03 Cl1 90.66(6) . . ?
 N5 Zn03 Zn01 44.29(6) . . ?
 N5 Zn03 Zn02 94.47(6) . . ?
 N5 Zn03 Cl1 98.71(6) . . ?
 N5 Zn03 N3 103.37(8) . . ?
 N4 Zn03 Zn01 158.40(6) . . ?
 N4 Zn03 Zn02 109.90(6) . . ?
 N4 Zn03 Cl1 102.83(6) . . ?
 N4 Zn03 N3 90.52(8) . . ?
 N4 Zn03 N5 154.19(9) . . ?
 Zn01 Cl1 Zn03 68.402(17) . . ?
 Zn02 Cl1 Zn01 72.205(18) . . ?
 Zn02 Cl1 Zn03 71.490(18) . . ?
 N4 Si2 C27 111.49(11) . . ?
 N4 Si2 C25 114.33(11) . . ?
 N4 Si2 C26 105.69(11) . . ?
 C25 Si2 C27 109.35(12) . . ?
 C26 Si2 C27 108.39(13) . . ?
 C26 Si2 C25 107.30(14) . . ?
 N2 Si1 C15 112.97(12) . . ?
 N2 Si1 C14 113.04(12) . . ?
 N2 Si1 C13 105.85(11) . . ?
 C14 Si1 C15 109.14(13) . . ?
 C13 Si1 C15 108.24(13) . . ?
 C13 Si1 C14 107.30(13) . . ?
 N6 Si3 C38 105.59(12) . . ?
 N6 Si3 C39 112.13(13) . . ?
 N6 Si3 C37 113.87(13) . . ?
 C38 Si3 C39 107.87(14) . . ?
 C38 Si3 C37 108.00(14) . . ?
 C37 Si3 C39 109.09(14) . . ?
 Zn02 N3 Zn03 96.67(9) . . ?
 C19 N3 Zn02 116.18(15) . . ?
 C19 N3 Zn03 102.90(15) . . ?
 C19 N3 C5 115.85(19) . . ?
 C5 N3 Zn02 111.48(14) . . ?
 C5 N3 Zn03 111.59(15) . . ?
 Zn01 N1 Zn02 97.69(8) . . ?
 C7 N1 Zn01 117.14(15) . . ?
 C7 N1 Zn02 102.04(14) . . ?
 C7 N1 C3 114.70(19) . . ?
 C3 N1 Zn01 112.69(14) . . ?
 C3 N1 Zn02 110.31(14) . . ?
 Si3 N6 Zn01 120.18(11) . . ?
 C36 N6 Zn01 108.29(16) . . ?
 C36 N6 Si3 131.29(18) . . ?
 Si1 N2 Zn02 122.36(11) . . ?
 C12 N2 Zn02 107.50(15) . . ?
 C12 N2 Si1 129.75(17) . . ?
 Zn03 N5 Zn01 94.43(8) . . ?
 C31 N5 Zn01 102.75(15) . . ?
 C31 N5 Zn03 119.90(16) . . ?
 C31 N5 C1 114.27(19) . . ?
 C1 N5 Zn01 111.77(15) . . ?
 C1 N5 Zn03 111.28(15) . . ?
 Si2 N4 Zn03 118.77(11) . . ?
 C24 N4 Zn03 108.42(15) . . ?
 C24 N4 Si2 132.77(17) . . ?
 C43 N7 C47 110.2(2) . . ?
 C51 N7 C43 111.7(2) . . ?
 C51 N7 C47 106.9(2) . . ?
 C51 N7 C55 110.8(2) . . ?
 C55 N7 C43 106.1(2) . . ?
 C55 N7 C47 111.2(2) . . ?
 C24 C19 N3 118.5(2) . . ?
 C20 C19 N3 121.1(2) . . ?
 C20 C19 C24 120.2(2) . . ?
 C12 C7 N1 118.8(2) . . ?
 C8 C7 N1 120.4(2) . . ?
 C8 C7 C12 120.7(2) . . ?
 N3 C5 H5 107.6 . . ?
 N3 C5 C4 113.1(2) . . ?
 N3 C5 C6 111.7(2) . . ?
 C4 C5 H5 107.6 . . ?
 C6 C5 H5 107.6 . . ?
 C6 C5 C4 109.1(2) . . ?
 C36 C31 N5 118.8(2) . . ?
 C32 C31 N5 121.0(2) . . ?
 C32 C31 C36 120.2(2) . . ?
 C24 C23 H23 118.8 . . ?
 C22 C23 H23 118.8 . . ?
 C22 C23 C24 122.4(2) . . ?
 N4 C24 C19 119.4(2) . . ?
 N4 C24 C23 124.3(2) . . ?
 C23 C24 C19 116.2(2) . . ?
 C10 C9 H9 120.9 . . ?
 C10 C9 C8 118.3(2) . . ?
 C8 C9 H9 120.9 . . ?
 N6 C36 C31 119.9(2) . . ?
 N6 C36 C35 123.6(2) . . ?
 C35 C36 C31 116.5(2) . . ?
 N2 C12 C7 119.9(2) . . ?
 N2 C12 C11 123.9(2) . . ?
 C11 C12 C7 116.2(2) . . ?
 C5 C4 H4A 108.6 . . ?
 C5 C4 H4B 108.6 . . ?
 H4A C4 H4B 107.5 . . ?
 C3 C4 C5 114.8(2) . . ?
 C3 C4 H4A 108.6 . . ?
 C3 C4 H4B 108.6 . . ?
 N1 C3 C4 112.3(2) . . ?
 N1 C3 H3 107.3 . . ?
 N1 C3 C2 113.5(2) . . ?
 C4 C3 H3 107.3 . . ?
 C2 C3 C4 108.8(2) . . ?
 C2 C3 H3 107.3 . . ?
 C9 C10 H10 119.7 . . ?
 C9 C10 C11 120.6(2) . . ?
 C11 C10 H10 119.7 . . ?
 C7 C8 C9 122.0(2) . . ?
 C7 C8 H8 119.0 . . ?
 C9 C8 H8 119.0 . . ?
 C19 C20 H20 119.2 . . ?
 C21 C20 C19 121.6(2) . . ?
 C21 C20 H20 119.2 . . ?
 N7 C43 H43A 108.2 . . ?
 N7 C43 H43B 108.2 . . ?
 H43A C43 H43B 107.4 . . ?
 C44 C43 N7 116.3(2) . . ?
 C44 C43 H43A 108.2 . . ?
 C44 C43 H43B 108.2 . . ?
 C23 C22 H22 119.7 . . ?
 C23 C22 C21 120.5(2) . . ?
 C21 C22 H22 119.7 . . ?
 N7 C51 H51A 108.3 . . ?
 N7 C51 H51B 108.3 . . ?
 N7 C51 C52 115.9(2) . . ?
 H51A C51 H51B 107.4 . . ?
 C52 C51 H51A 108.3 . . ?
 C52 C51 H51B 108.3 . . ?
 C30 C27 Si2 109.79(19) . . ?
 C30 C27 C29 108.2(2) . . ?
 C30 C27 C28 109.3(2) . . ?
 C29 C27 Si2 109.45(18) . . ?
 C28 C27 Si2 111.14(19) . . ?
 C28 C27 C29 108.9(2) . . ?
 C5 C6 H6A 108.5 . . ?
 C5 C6 H6B 108.5 . . ?
 C5 C6 C1 115.1(2) . . ?
 H6A C6 H6B 107.5 . . ?
 C1 C6 H6A 108.5 . . ?
 C1 C6 H6B 108.5 . . ?
 N5 C1 C6 114.1(2) . . ?
 N5 C1 H1 107.1 . . ?
 N5 C1 C2 111.7(2) . . ?
 C6 C1 H1 107.1 . . ?
 C6 C1 C2 109.4(2) . . ?
 C2 C1 H1 107.1 . . ?
 C36 C35 H35 118.9 . . ?
 C34 C35 C36 122.1(3) . . ?
 C34 C35 H35 118.9 . . ?
 C20 C21 H21 120.5 . . ?
 C22 C21 C20 119.0(2) . . ?
 C22 C21 H21 120.5 . . ?
 C31 C32 H32 119.0 . . ?
 C33 C32 C31 122.0(3) . . ?
 C33 C32 H32 119.0 . . ?
 C3 C2 C1 114.6(2) . . ?
 C3 C2 H2A 108.6 . . ?
 C3 C2 H2B 108.6 . . ?
 C1 C2 H2A 108.6 . . ?
 C1 C2 H2B 108.6 . . ?
 H2A C2 H2B 107.6 . . ?
 C43 C44 H44A 109.8 . . ?
 C43 C44 H44B 109.8 . . ?
 C43 C44 C45 109.3(2) . . ?
 H44A C44 H44B 108.3 . . ?
 C45 C44 H44A 109.8 . . ?
 C45 C44 H44B 109.8 . . ?
 C16 C15 Si1 110.91(19) . . ?
 C16 C15 C18 108.6(2) . . ?
 C16 C15 C17 108.1(2) . . ?
 C18 C15 Si1 110.18(19) . . ?
 C18 C15 C17 108.8(3) . . ?
 C17 C15 Si1 110.2(2) . . ?
 C12 C11 H11 118.9 . . ?
 C10 C11 C12 122.3(2) . . ?
 C10 C11 H11 118.9 . . ?
 Si2 C25 H25A 109.5 . . ?
 Si2 C25 H25B 109.5 . . ?
 Si2 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 Si1 C14 H14A 109.5 . . ?
 Si1 C14 H14B 109.5 . . ?
 Si1 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 N7 C47 H47A 108.5 . . ?
 N7 C47 H47B 108.5 . . ?
 H47A C47 H47B 107.5 . . ?
 C48 C47 N7 115.1(2) . . ?
 C48 C47 H47A 108.5 . . ?
 C48 C47 H47B 108.5 . . ?
 C35 C34 H34 119.7 . . ?
 C33 C34 C35 120.6(3) . . ?
 C33 C34 H34 119.7 . . ?
 C44 C45 H45A 108.9 . . ?
 C44 C45 H45B 108.9 . . ?
 H45A C45 H45B 107.7 . . ?
 C46 C45 C44 113.4(2) . . ?
 C46 C45 H45A 108.9 . . ?
 C46 C45 H45B 108.9 . . ?
 Si1 C13 H13A 109.5 . . ?
 Si1 C13 H13B 109.5 . . ?
 Si1 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C32 C33 H33 120.7 . . ?
 C34 C33 C32 118.7(3) . . ?
 C34 C33 H33 120.7 . . ?
 C51 C52 H52A 109.7 . . ?
 C51 C52 H52B 109.7 . . ?
 C51 C52 C53 109.7(2) . . ?
 H52A C52 H52B 108.2 . . ?
 C53 C52 H52A 109.7 . . ?
 C53 C52 H52B 109.7 . . ?
 Si3 C38 H38A 109.5 . . ?
 Si3 C38 H38B 109.5 . . ?
 Si3 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 Si2 C26 H26A 109.5 . . ?
 Si2 C26 H26B 109.5 . . ?
 Si2 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C52 C53 H53A 109.1 . . ?
 C52 C53 H53B 109.1 . . ?
 H53A C53 H53B 107.8 . . ?
 C54 C53 C52 112.5(3) . . ?
 C54 C53 H53A 109.1 . . ?
 C54 C53 H53B 109.1 . . ?
 C40 C39 Si3 110.0(2) . . ?
 C40 C39 C42 107.9(3) . . ?
 C40 C39 C41 108.8(3) . . ?
 C42 C39 Si3 110.6(2) . . ?
 C42 C39 C41 109.2(3) . . ?
 C41 C39 Si3 110.3(2) . . ?
 N7 C55 H55A 108.4 . . ?
 N7 C55 H55B 108.4 . . ?
 H55A C55 H55B 107.5 . . ?
 C56 C55 N7 115.6(2) . . ?
 C56 C55 H55A 108.4 . . ?
 C56 C55 H55B 108.4 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 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 . . ?
 Si3 C37 H37A 109.5 . . ?
 Si3 C37 H37B 109.5 . . ?
 Si3 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C15 C18 H18A 109.5 . . ?
 C15 C18 H18B 109.5 . . ?
 C15 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 H49A C49 H49B 107.6 . . ?
 C50 C49 H49A 108.6 . . ?
 C50 C49 H49B 108.6 . . ?
 C50 C49 C48 114.5(3) . . ?
 C48 C49 H49A 108.6 . . ?
 C48 C49 H49B 108.6 . . ?
 C49 C50 H50A 109.5 . . ?
 C49 C50 H50B 109.5 . . ?
 C49 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C55 C56 H56A 110.0 . . ?
 C55 C56 H56B 110.0 . . ?
 C55 C56 H56C 106.3 . . ?
 C55 C56 H56D 106.3 . . ?
 C55 C56 C57 108.5(3) . . ?
 H56A C56 H56B 108.4 . . ?
 H56C C56 H56D 106.4 . . ?
 C57 C56 H56A 110.0 . . ?
 C57 C56 H56B 110.0 . . ?
 C57A C56 C55 124.3(9) . . ?
 C57A C56 H56C 106.3 . . ?
 C57A C56 H56D 106.3 . . ?
 C47 C48 C49 111.4(3) . . ?
 C47 C48 H48A 109.4 . . ?
 C47 C48 H48B 109.4 . . ?
 C49 C48 H48A 109.4 . . ?
 C49 C48 H48B 109.4 . . ?
 H48A C48 H48B 108.0 . . ?
 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 . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 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 . . ?
 C39 C42 H42A 109.5 . . ?
 C39 C42 H42B 109.5 . . ?
 C39 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C56 C57 H57A 108.7 . . ?
 C56 C57 H57B 108.7 . . ?
 H57A C57 H57B 107.6 . . ?
 C58 C57 C56 114.0(4) . . ?
 C58 C57 H57A 108.7 . . ?
 C58 C57 H57B 108.7 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C56 C57A H57C 108.2 . . ?
 C56 C57A H57D 108.2 . . ?
 C56 C57A C58A 116.5(16) . . ?
 H57C C57A H57D 107.3 . . ?
 C58A C57A H57C 108.2 . . ?
 C58A C57A H57D 108.2 . . ?
 C57A C58A H58D 109.5 . . ?
 C57A C58A H58E 109.5 . . ?
 C57A C58A H58F 109.5 . . ?
 H58D C58A H58E 109.5 . . ?
 H58D C58A H58F 109.5 . . ?
 H58E C58A H58F 109.5 . . ?

