# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb128
_database_code_depnum_ccdc_archive 'CCDC 1935029'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H82 Fe N10, 2(C24 H20 B)'
_chemical_formula_sum            'C130 H122 B2 Fe N10'
_chemical_formula_weight         1901.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4723(6)
_cell_length_b                   18.4311(7)
_cell_length_c                   20.0010(7)
_cell_angle_alpha                113.376(3)
_cell_angle_beta                 102.769(3)
_cell_angle_gamma                106.168(3)
_cell_volume                     5261.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.38
_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  0.2000
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            192446
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.789
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6918
_reflns_number_total             20618
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00054(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         19961
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      0.902
_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)+(0.1142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C81, C81A, C80, C79A, C82, C80A, C39, C39A, C41, C41A, C40, C40A, C10Z, C9Z,
 C10Y, C11Z, C11Y, C8Z, C12Z, C9Y, C7Z, C12Y, C24Y, C23Y, C5Z, C6Z, C19Y, C20Y,
 C2Z, C3Z, C21Y, C4Z, C22Y, C24Z, C6Y, C19Z, C1Y, C2Y, C20Z, C3Y, C21Z, C4Y,
 C22Z, C5Y, C23Z, C7Y, C14Z, C8Y, C15Z, C16Z, C17Z, C13Z, C18Z, C13Y, B1Z, B1Y,
 C14Y, C15Y, C16Y, C17Y, C18Y
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C81 \\sim C81A \\sim C80 \\sim C79A \\sim C82 \\sim C80A \\sim C39 \\sim C39A
\\sim C41 \\sim C41A \\sim C40 \\sim C40A \\sim C10Z \\sim C9Z \\sim C10Y \\sim
C11Z \\sim C11Y \\sim C8Z \\sim C12Z \\sim C9Y \\sim C7Z \\sim C12Y \\sim C24Y
\\sim C23Y \\sim C5Z \\sim C6Z \\sim C19Y \\sim C20Y \\sim C2Z \\sim C3Z \\sim
C21Y \\sim C4Z \\sim C22Y \\sim C24Z \\sim C6Y \\sim C19Z \\sim C1Y \\sim C2Y
\\sim C20Z \\sim C3Y \\sim C21Z \\sim C4Y \\sim C22Z \\sim C5Y \\sim C23Z \\sim
C7Y \\sim C14Z \\sim C8Y \\sim C15Z \\sim C16Z \\sim C17Z \\sim C13Z \\sim C18Z
\\sim C13Y \\sim B1Z \\sim B1Y \\sim C14Y \\sim C15Y \\sim C16Y \\sim C17Y
\\sim C18Y: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C80(0.5) H80A(0.5)
 H80B(0.5) H80C(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C82(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C40A(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 C79A(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C80A(0.5) H80D(0.5) H80E(0.5)
 H80F(0.5) C81A(0.5) H81D(0.5) H81E(0.5) H81F(0.5) C1Z(0.5) C2Z(0.5) H2Z(0.5)
 C3Z(0.5) H3Z(0.5) C4Z(0.5) H4Z(0.5) C5Z(0.5) H5Z(0.5) C6Z(0.5) H6Z(0.5)
 C7Z(0.5) C8Z(0.5) H8Z(0.5) C9Z(0.5) H9Z(0.5) C10Z(0.5) H10Z(0.5) C11Z(0.5)
 H11Z(0.5) C12Z(0.5) H12Z(0.5) C13Z(0.5) C14Z(0.5) H14Z(0.5) C15Z(0.5)
 H15Z(0.5) C16Z(0.5) H16Z(0.5) C17Z(0.5) H17Z(0.5) C18Z(0.5) H18Z(0.5)
 C19Z(0.5) C20Z(0.5) H20Z(0.5) C21Z(0.5) H21Z(0.5) C22Z(0.5) H22Z(0.5)
 C23Z(0.5) H23Z(0.5) C24Z(0.5) H24Z(0.5) B1Z(0.5) C1Y(0.5) C2Y(0.5) H2Y(0.5)
 C3Y(0.5) H3Y(0.5) C4Y(0.5) H4Y(0.5) C5Y(0.5) H5Y(0.5) C6Y(0.5) H6Y(0.5)
 C7Y(0.5) C8Y(0.5) H8Y(0.5) C9Y(0.5) H9Y(0.5) C10Y(0.5) H10Y(0.5) C11Y(0.5)
 H11Y(0.5) C12Y(0.5) H12Y(0.5) C13Y(0.5) C14Y(0.5) H14Y(0.5) C15Y(0.5)
 H15Y(0.5) C16Y(0.5) H16Y(0.5) C17Y(0.5) H17Y(0.5) C18Y(0.5) H18Y(0.5)
 C19Y(0.5) C20Y(0.5) H20Y(0.5) C21Y(0.5) H21Y(0.5) C22Y(0.5) H22Y(0.5)
 C23Y(0.5) H23Y(0.5) C24Y(0.5) H24Y(0.5) B1Y(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B), C49(H49A,H49B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
  C34(H34), C36(H36), C37(H37), C44(H44), C45(H45), C46(H46), C47(H47),
 C51(H51), C52(H52), C54(H54), C55(H55), C61(H61), C62(H62), C63(H63), C67(H67),
  C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C77(H77), C78(H78),
 C2Z(H2Z), C3Z(H3Z), C4Z(H4Z), C5Z(H5Z), C6Z(H6Z), C8Z(H8Z), C9Z(H9Z),
 C10Z(H10Z), C11Z(H11Z), C12Z(H12Z), C14Z(H14Z), C15Z(H15Z), C16Z(H16Z),
 C17Z(H17Z), C18Z(H18Z), C20Z(H20Z), C21Z(H21Z), C22Z(H22Z), C23Z(H23Z),
 C24Z(H24Z), C2X(H2X), C3X(H3X), C4X(H4X), C5X(H5X), C6X(H6X), C8X(H8X),
 C9X(H9X), C10X(H10X), C11X(H11X), C12X(H12X), C14X(H14X), C15X(H15X),
 C16X(H16X), C17X(H17X), C18X(H18X), C20X(H20X), C21X(H21X), C22X(H22X),
 C23X(H23X), C24X(H24X), C2Y(H2Y), C3Y(H3Y), C4Y(H4Y), C5Y(H5Y), C6Y(H6Y),
 C8Y(H8Y), C9Y(H9Y), C10Y(H10Y), C11Y(H11Y), C12Y(H12Y), C14Y(H14Y), C15Y(H15Y),
  C16Y(H16Y), C17Y(H17Y), C18Y(H18Y), C20Y(H20Y), C21Y(H21Y), C22Y(H22Y),
 C23Y(H23Y), C24Y(H24Y)
5.c Fitted hexagon refined as free rotating group:
 C1Z(C2Z,C3Z,C4Z,C5Z,C6Z), C7Z(C8Z,C9Z,C10Z,C11Z,C12Z), C13Z(C14Z,C15Z,C16Z,
 C17Z,C18Z), C19Z(C20Z,C21Z,C22Z,C23Z,C24Z), C1Y(C2Y,C3Y,C4Y,C5Y,C6Y), C7Y(C8Y,
 C9Y,C10Y,C11Y,C12Y), C13Y(C14Y,C15Y,C16Y,C17Y,C18Y), C19Y(C20Y,C21Y,C22Y,C23Y,
 C24Y)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,
 H41E,H41F), C79A(H79A,H79B,H79C), C80A(H80D,H80E,H80F), C81A(H81D,H81E,H81F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58793(5) 0.36599(5) 0.77553(4) 0.0572(3) Uani 1 1 d . . . . .
N1 N 0.5597(3) 0.3678(3) 0.6755(2) 0.0604(11) Uani 1 1 d . . . . .
N2 N 0.4668(2) 0.3313(2) 0.7463(2) 0.0607(11) Uani 1 1 d . . . . .
N3 N 0.5742(3) 0.3484(2) 0.8642(2) 0.0578(10) Uani 1 1 d . . . . .
N4 N 0.5863(3) 0.2492(3) 0.7250(2) 0.0524(10) Uani 1 1 d . . . . .
N5 N 0.7087(2) 0.3963(3) 0.8041(2) 0.0499(9) Uani 1 1 d . . . . .
N6 N 0.6307(3) 0.4931(3) 0.8320(2) 0.0618(11) Uani 1 1 d . . . . .
N7 N 0.4605(3) 0.3546(3) 0.5743(3) 0.0737(12) Uani 1 1 d . . . . .
N8 N 0.4834(3) 0.2829(3) 0.9061(2) 0.0700(12) Uani 1 1 d . . . . .
N9 N 0.6601(2) 0.1678(3) 0.6977(2) 0.0541(10) Uani 1 1 d . . . . .
N10 N 0.7459(3) 0.6216(3) 0.8975(2) 0.0641(11) Uani 1 1 d . . . . .
C1 C 0.4762(3) 0.3471(3) 0.6401(3) 0.0624(13) Uani 1 1 d . . . . .
C2 C 0.5386(4) 0.3802(4) 0.5661(3) 0.0790(16) Uani 1 1 d . . . . .
C3 C 0.5607(4) 0.3971(5) 0.5098(4) 0.105(2) Uani 1 1 d . . . . .
H3 H 0.519052 0.392228 0.466833 0.126 Uiso 1 1 calc R . . . .
C4 C 0.6467(5) 0.4214(5) 0.5191(4) 0.113(2) Uani 1 1 d . . . . .
H4 H 0.664067 0.432959 0.481328 0.135 Uiso 1 1 calc R . . . .
C5 C 0.7080(4) 0.4293(4) 0.5821(4) 0.0911(19) Uani 1 1 d . . . . .
H5 H 0.766216 0.446481 0.586525 0.109 Uiso 1 1 calc R . . . .
C6 C 0.6863(4) 0.4130(4) 0.6378(3) 0.0749(16) Uani 1 1 d . . . . .
H6 H 0.728476 0.418580 0.680858 0.090 Uiso 1 1 calc R . . . .
C7 C 0.6004(3) 0.3878(4) 0.6294(3) 0.0671(14) Uani 1 1 d . . . . .
C8 C 0.3761(3) 0.3300(4) 0.5153(3) 0.0813(16) Uani 1 1 d . . . . .
H8A H 0.338712 0.269322 0.497718 0.098 Uiso 1 1 calc R . . . .
H8B H 0.385099 0.332398 0.468900 0.098 Uiso 1 1 calc R . . . .
C9 C 0.3305(4) 0.3862(4) 0.5448(4) 0.0717(15) Uani 1 1 d . . . . .
C10 C 0.3704(3) 0.4691(4) 0.6072(3) 0.0662(14) Uani 1 1 d . . . . .
H10 H 0.431054 0.494340 0.633924 0.079 Uiso 1 1 calc R . . . .
C11 C 0.3229(4) 0.5164(3) 0.6316(3) 0.0667(14) Uani 1 1 d . . . . .
H11 H 0.351899 0.573378 0.675197 0.080 Uiso 1 1 calc R . . . .
C12 C 0.2331(3) 0.4824(4) 0.5936(3) 0.0638(14) Uani 1 1 d . . . . .
C13 C 0.1942(4) 0.3995(4) 0.5297(4) 0.0860(17) Uani 1 1 d . . . . .
H13 H 0.133919 0.374903 0.501585 0.103 Uiso 1 1 calc R . . . .
C14 C 0.2408(4) 0.3515(4) 0.5057(3) 0.0861(17) Uani 1 1 d . . . . .
H14 H 0.211875 0.294380 0.462288 0.103 Uiso 1 1 calc R . . . .
C15 C 0.1828(3) 0.5365(4) 0.6212(3) 0.0740(15) Uani 1 1 d . . . . .
C16 C 0.2030(5) 0.6077(4) 0.6003(4) 0.119(2) Uani 1 1 d . . . . .
H16A H 0.265530 0.638885 0.619363 0.179 Uiso 1 1 calc GR . . . .
H16B H 0.178379 0.648053 0.624804 0.179 Uiso 1 1 calc GR . . . .
H16C H 0.178359 0.582671 0.543067 0.179 Uiso 1 1 calc GR . . . .
C17 C 0.0868(4) 0.4827(5) 0.5870(5) 0.139(3) Uani 1 1 d . . . . .
H17A H 0.065951 0.454617 0.529511 0.209 Uiso 1 1 calc GR . . . .
H17B H 0.057532 0.520255 0.606126 0.209 Uiso 1 1 calc GR . . . .
H17C H 0.074840 0.438444 0.603243 0.209 Uiso 1 1 calc GR . . . .
C18 C 0.2116(5) 0.5791(5) 0.7116(4) 0.120(2) Uani 1 1 d . . . . .
H18A H 0.197017 0.533991 0.726598 0.181 Uiso 1 1 calc GR . . . .
H18B H 0.182061 0.616825 0.729504 0.181 Uiso 1 1 calc GR . . . .
H18C H 0.273869 0.613564 0.736040 0.181 Uiso 1 1 calc GR . . . .
C71 C 0.6018(4) 0.5588(4) 0.8471(3) 0.0659(14) Uani 1 1 d . . . . .
C19 C 0.4187(3) 0.3250(3) 0.6785(3) 0.0623(13) Uani 1 1 d . . . . .
C20 C 0.3308(3) 0.2992(3) 0.6563(3) 0.0680(14) Uani 1 1 d . . . . .
H20 H 0.297305 0.293101 0.608463 0.082 Uiso 1 1 calc R . . . .
C21 C 0.2918(3) 0.2821(4) 0.7059(3) 0.0767(16) Uani 1 1 d . . . . .
H21 H 0.231706 0.266325 0.692587 0.092 Uiso 1 1 calc R . . . .
C22 C 0.3409(3) 0.2881(3) 0.7742(3) 0.0691(14) Uani 1 1 d . . . . .
H22 H 0.314945 0.277393 0.808279 0.083 Uiso 1 1 calc R . . . .
C23 C 0.4274(3) 0.3098(3) 0.7919(3) 0.0600(13) Uani 1 1 d . . . . .
C24 C 0.4920(3) 0.3150(3) 0.8557(3) 0.0600(13) Uani 1 1 d . . . . .
C25 C 0.5658(4) 0.2990(3) 0.9503(3) 0.0669(14) Uani 1 1 d . . . . .
C26 C 0.5947(4) 0.2788(4) 1.0090(3) 0.0805(16) Uani 1 1 d . . . . .
H26 H 0.556323 0.252199 1.027674 0.097 Uiso 1 1 calc R . . . .
C27 C 0.6795(5) 0.2987(4) 1.0377(3) 0.0873(18) Uani 1 1 d . . . . .
H27 H 0.701143 0.285167 1.077091 0.105 Uiso 1 1 calc R . . . .
C28 C 0.7365(4) 0.3387(4) 1.0113(3) 0.0764(16) Uani 1 1 d . . . . .
H28 H 0.795721 0.350973 1.032866 0.092 Uiso 1 1 calc R . . . .
C29 C 0.7103(3) 0.3609(3) 0.9557(3) 0.0656(14) Uani 1 1 d . . . . .
H29 H 0.750177 0.390030 0.939652 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6224(3) 0.3389(3) 0.9231(3) 0.0579(13) Uani 1 1 d . . . . .
C31 C 0.4037(4) 0.2230(4) 0.9024(4) 0.0910(18) Uani 1 1 d . . . . .
H31A H 0.353305 0.216835 0.862782 0.109 Uiso 1 1 calc R . . . .
H31B H 0.398087 0.247656 0.954045 0.109 Uiso 1 1 calc R . . . .
C32 C 0.4042(3) 0.1339(4) 0.8808(3) 0.0757(15) Uani 1 1 d . . . . .
C33 C 0.3690(4) 0.0868(4) 0.9133(4) 0.0909(18) Uani 1 1 d . . . . .
H33 H 0.342521 0.109699 0.948403 0.109 Uiso 1 1 calc R . . . .
C34 C 0.3708(4) 0.0074(4) 0.8970(4) 0.0883(18) Uani 1 1 d . . . . .
H34 H 0.343635 -0.023967 0.919230 0.106 Uiso 1 1 calc R . . . .
C35 C 0.4114(4) -0.0274(4) 0.8487(3) 0.0810(17) Uani 1 1 d . . . . .
C36 C 0.4437(4) 0.0185(4) 0.8135(3) 0.0904(18) Uani 1 1 d . . . . .
H36 H 0.468705 -0.005150 0.777203 0.109 Uiso 1 1 calc R . . . .
C37 C 0.4408(4) 0.0976(4) 0.8293(4) 0.0918(18) Uani 1 1 d . . . . .
H37 H 0.464293 0.127354 0.804296 0.110 Uiso 1 1 calc R . . . .
C38 C 0.4208(4) -0.1124(4) 0.8355(4) 0.0941(19) Uani 1 1 d . . . . .
C42 C 0.6648(3) 0.2490(3) 0.7342(3) 0.0495(12) Uani 1 1 d . . . . .
C43 C 0.5748(3) 0.1123(3) 0.6629(3) 0.0568(12) Uani 1 1 d . . . . .
C44 C 0.5357(4) 0.0243(4) 0.6205(3) 0.0795(16) Uani 1 1 d . . . . .
H44 H 0.568161 -0.009570 0.609759 0.095 Uiso 1 1 calc R . . . .
C45 C 0.4478(4) -0.0136(4) 0.5939(4) 0.095(2) Uani 1 1 d . . . . .
H45 H 0.418607 -0.074916 0.564329 0.114 Uiso 1 1 calc R . . . .
C46 C 0.4001(4) 0.0369(4) 0.6097(4) 0.0900(18) Uani 1 1 d . . . . .
H46 H 0.339106 0.008826 0.589433 0.108 Uiso 1 1 calc R . . . .
C47 C 0.4387(3) 0.1247(4) 0.6532(3) 0.0722(15) Uani 1 1 d . . . . .
H47 H 0.406264 0.158472 0.664930 0.087 Uiso 1 1 calc R . . . .
C48 C 0.5288(3) 0.1631(3) 0.6799(3) 0.0569(13) Uani 1 1 d . . . . .
C49 C 0.7302(3) 0.1408(3) 0.6873(3) 0.0586(13) Uani 1 1 d . . . . .
H49A H 0.711518 0.079411 0.674625 0.070 Uiso 1 1 calc R . . . .
H49B H 0.780443 0.175705 0.737715 0.070 Uiso 1 1 calc R . . . .
C50 C 0.7580(3) 0.1501(3) 0.6239(3) 0.0545(12) Uani 1 1 d . . . . .
C51 C 0.7322(3) 0.1942(3) 0.5877(3) 0.0617(13) Uani 1 1 d . . . . .
H51 H 0.696040 0.221989 0.603489 0.074 Uiso 1 1 calc R . . . .
C52 C 0.7592(3) 0.1980(3) 0.5279(3) 0.0651(14) Uani 1 1 d . . . . .
H52 H 0.741154 0.229384 0.504543 0.078 Uiso 1 1 calc R . . . .
C53 C 0.8108(3) 0.1582(3) 0.5014(3) 0.0616(13) Uani 1 1 d . . . . .
C54 C 0.8373(3) 0.1159(3) 0.5397(3) 0.0631(13) Uani 1 1 d . . . . .
H54 H 0.874226 0.088849 0.524397 0.076 Uiso 1 1 calc R . . . .
C55 C 0.8117(3) 0.1118(3) 0.5995(3) 0.0611(13) Uani 1 1 d . . . . .
H55 H 0.831453 0.082268 0.624215 0.073 Uiso 1 1 calc R . . . .
C56 C 0.8386(3) 0.1627(4) 0.4349(3) 0.0722(15) Uani 1 1 d . . . . .
C57 C 0.8661(4) 0.0924(4) 0.3966(3) 0.100(2) Uani 1 1 d . . . . .
H57A H 0.913476 0.095609 0.436168 0.150 Uiso 1 1 calc GR . . . .
H57B H 0.885382 0.099266 0.356193 0.150 Uiso 1 1 calc GR . . . .
H57C H 0.817594 0.036046 0.372270 0.150 Uiso 1 1 calc GR . . . .
C58 C 0.9116(4) 0.2516(4) 0.4713(3) 0.100(2) Uani 1 1 d . . . . .
H58A H 0.891590 0.296643 0.495197 0.150 Uiso 1 1 calc GR . . . .
H58B H 0.930206 0.258016 0.430455 0.150 Uiso 1 1 calc GR . . . .
H58C H 0.960007 0.257340 0.511759 0.150 Uiso 1 1 calc GR . . . .
C59 C 0.7659(4) 0.1552(4) 0.3712(3) 0.0961(19) Uani 1 1 d . . . . .
H59A H 0.715815 0.101012 0.350789 0.144 Uiso 1 1 calc GR . . . .
H59B H 0.784419 0.155265 0.328429 0.144 Uiso 1 1 calc GR . . . .
H59C H 0.750400 0.204319 0.393242 0.144 Uiso 1 1 calc GR . . . .
C60 C 0.7376(3) 0.3328(3) 0.7795(3) 0.0504(12) Uani 1 1 d . . . . .
C61 C 0.8255(3) 0.3526(3) 0.7989(3) 0.0578(13) Uani 1 1 d . . . . .
H61 H 0.845735 0.308143 0.782573 0.069 Uiso 1 1 calc R . . . .
C62 C 0.8815(3) 0.4384(4) 0.8423(3) 0.0634(13) Uani 1 1 d . . . . .
H62 H 0.941466 0.453432 0.855375 0.076 Uiso 1 1 calc R . . . .
C63 C 0.8525(3) 0.5041(3) 0.8677(3) 0.0631(13) Uani 1 1 d . . . . .
H63 H 0.891681 0.563339 0.897812 0.076 Uiso 1 1 calc R . . . .
C64 C 0.7640(3) 0.4800(3) 0.8474(3) 0.0545(12) Uani 1 1 d . . . . .
C65 C 0.7168(4) 0.5342(3) 0.8626(3) 0.0580(13) Uani 1 1 d . . . . .
C66 C 0.6719(4) 0.6380(4) 0.8859(3) 0.0719(15) Uani 1 1 d . . . . .
C67 C 0.6634(5) 0.7173(4) 0.9074(3) 0.0867(18) Uani 1 1 d . . . . .
H67 H 0.711747 0.771340 0.933882 0.104 Uiso 1 1 calc R . . . .
C68 C 0.5791(5) 0.7110(5) 0.8874(4) 0.097(2) Uani 1 1 d . . . . .
H68 H 0.569760 0.762481 0.900672 0.116 Uiso 1 1 calc R . . . .
C69 C 0.5083(5) 0.6316(5) 0.8484(4) 0.0903(18) Uani 1 1 d . . . . .
H69 H 0.452002 0.630136 0.835371 0.108 Uiso 1 1 calc R . . . .
C70 C 0.5183(4) 0.5543(4) 0.8280(3) 0.0767(16) Uani 1 1 d . . . . .
H70 H 0.469852 0.500336 0.802069 0.092 Uiso 1 1 calc R . . . .
C72 C 0.8347(4) 0.6882(3) 0.9437(3) 0.0738(15) Uani 1 1 d . . . . .
H72A H 0.865919 0.669386 0.976723 0.089 Uiso 1 1 calc R . . . .
H72B H 0.832802 0.742644 0.979545 0.089 Uiso 1 1 calc R . . . .
C73 C 0.8849(4) 0.7069(3) 0.8960(3) 0.0694(14) Uani 1 1 d . . . . .
C74 C 0.9711(5) 0.7580(4) 0.9329(4) 0.0948(19) Uani 1 1 d . . . . .
H74 H 0.998424 0.779375 0.987614 0.114 Uiso 1 1 calc R . . . .
C75 C 1.0196(5) 0.7791(5) 0.8911(6) 0.119(2) Uani 1 1 d . . . . .
H75 H 1.079366 0.814915 0.918043 0.143 Uiso 1 1 calc R . . . .
C76 C 0.9830(5) 0.7496(5) 0.8131(5) 0.107(2) Uani 1 1 d . . . . .
C77 C 0.8984(5) 0.6960(5) 0.7754(4) 0.113(2) Uani 1 1 d . . . . .
H77 H 0.872528 0.672208 0.720182 0.136 Uiso 1 1 calc R . . . .
C78 C 0.8473(4) 0.6747(4) 0.8170(4) 0.0956(19) Uani 1 1 d . . . . .
H78 H 0.787670 0.638335 0.789842 0.115 Uiso 1 1 calc R . . . .
C79 C 1.0362(6) 0.7758(7) 0.7657(7) 0.144(4) Uani 1 1 d . . . . .
C39 C 0.5239(10) -0.0890(10) 0.8739(9) 0.116(5) Uani 0.5 1 d . U P A 1
H39A H 0.556164 -0.054587 0.854650 0.174 Uiso 0.5 1 calc GR . P A 1
H39B H 0.532491 -0.142715 0.858700 0.174 Uiso 0.5 1 calc GR . P A 1
H39C H 0.544269 -0.055696 0.931359 0.174 Uiso 0.5 1 calc GR . P A 1
C40 C 0.410(3) -0.166(2) 0.748(2) 0.215(19) Uani 0.5 1 d . U P A 1
H40A H 0.349795 -0.189241 0.713367 0.322 Uiso 0.5 1 calc GR . P A 1
H40B H 0.427679 -0.213260 0.741614 0.322 Uiso 0.5 1 calc GR . P A 1
H40C H 0.446228 -0.127653 0.733543 0.322 Uiso 0.5 1 calc GR . P A 1
C41 C 0.3755(13) -0.1603(11) 0.8682(12) 0.145(7) Uani 0.5 1 d . U P A 1
H41A H 0.387003 -0.120494 0.922988 0.217 Uiso 0.5 1 calc GR . P A 1
H41B H 0.395420 -0.205554 0.866095 0.217 Uiso 0.5 1 calc GR . P A 1
H41C H 0.313512 -0.186883 0.837575 0.217 Uiso 0.5 1 calc GR . P A 1
C80 C 1.1317(14) 0.816(2) 0.8117(14) 0.249(19) Uani 0.5 1 d . U P B 1
H80A H 1.148452 0.874170 0.854722 0.374 Uiso 0.5 1 calc GR . P B 1
H80B H 1.162580 0.819403 0.776969 0.374 Uiso 0.5 1 calc GR . P B 1
H80C H 1.146268 0.780070 0.833468 0.374 Uiso 0.5 1 calc GR . P B 1
C81 C 1.0049(19) 0.677(2) 0.6834(19) 0.206(14) Uani 0.5 1 d . U P B 1
H81A H 0.975217 0.629963 0.692491 0.310 Uiso 0.5 1 calc GR . P B 1
H81B H 1.055773 0.670462 0.673441 0.310 Uiso 0.5 1 calc GR . P B 1
H81C H 0.966002 0.673637 0.637844 0.310 Uiso 0.5 1 calc GR . P B 1
C82 C 0.997(3) 0.812(3) 0.732(2) 0.23(2) Uani 0.5 1 d . U P B 1
H82A H 1.034112 0.839128 0.710765 0.350 Uiso 0.5 1 calc GR . P B 1
H82B H 0.986222 0.856049 0.771382 0.350 Uiso 0.5 1 calc GR . P B 1
H82C H 0.942562 0.767477 0.689520 0.350 Uiso 0.5 1 calc GR . P B 1
C39A C 0.4767(10) -0.0972(9) 0.9137(7) 0.101(4) Uani 0.5 1 d . U P A 2
H39D H 0.532300 -0.048793 0.934193 0.152 Uiso 0.5 1 calc GR . P A 2
H39E H 0.485686 -0.149590 0.906374 0.152 Uiso 0.5 1 calc GR . P A 2
H39F H 0.448031 -0.083480 0.951173 0.152 Uiso 0.5 1 calc GR . P A 2
C40A C 0.4400(18) -0.157(2) 0.7690(16) 0.117(8) Uani 0.5 1 d . U P A 2
H40D H 0.404750 -0.157003 0.723219 0.175 Uiso 0.5 1 calc GR . P A 2
H40E H 0.427285 -0.216364 0.758055 0.175 Uiso 0.5 1 calc GR . P A 2
H40F H 0.500975 -0.126952 0.779984 0.175 Uiso 0.5 1 calc GR . P A 2
C41A C 0.3263(9) -0.1801(10) 0.8139(8) 0.088(4) Uani 0.5 1 d . U P A 2
H41D H 0.305968 -0.156539 0.856236 0.133 Uiso 0.5 1 calc GR . P A 2
H41E H 0.328405 -0.234970 0.807441 0.133 Uiso 0.5 1 calc GR . P A 2
H41F H 0.286960 -0.190048 0.764737 0.133 Uiso 0.5 1 calc GR . P A 2
C79A C 1.1083(16) 0.8821(18) 0.8334(14) 0.219(15) Uani 0.5 1 d . U P B 2
H79A H 1.095348 0.901128 0.881203 0.329 Uiso 0.5 1 calc GR . P B 2
H79B H 1.102993 0.919676 0.810739 0.329 Uiso 0.5 1 calc GR . P B 2
H79C H 1.167037 0.885412 0.846510 0.329 Uiso 0.5 1 calc GR . P B 2
C80A C 0.985(2) 0.800(2) 0.7068(16) 0.107(7) Uani 0.5 1 d . U P B 2
H80D H 0.932255 0.749506 0.666889 0.161 Uiso 0.5 1 calc GR . P B 2
H80E H 1.021093 0.819730 0.681034 0.161 Uiso 0.5 1 calc GR . P B 2
H80F H 0.969268 0.847136 0.736526 0.161 Uiso 0.5 1 calc GR . P B 2
C81A C 1.0688(18) 0.713(2) 0.728(2) 0.215(15) Uani 0.5 1 d . U P B 2
H81D H 1.111991 0.712062 0.767711 0.323 Uiso 0.5 1 calc GR . P B 2
H81E H 1.095040 0.728763 0.694210 0.323 Uiso 0.5 1 calc GR . P B 2
H81F H 1.021292 0.655300 0.695379 0.323 Uiso 0.5 1 calc GR . P B 2
C1Z C 0.3027(13) 0.2099(10) 0.2858(12) 0.093(6) Uani 0.5 1 d . . P C 1
C2Z C 0.2697(12) 0.2657(12) 0.3268(11) 0.091(5) Uani 0.5 1 d G U P C 1
H2Z H 0.222038 0.244066 0.339394 0.110 Uiso 0.5 1 calc R . P C 1
C3Z C 0.3065(12) 0.3532(11) 0.3495(10) 0.087(4) Uani 0.5 1 d G U P C 1
H3Z H 0.283917 0.391316 0.377509 0.104 Uiso 0.5 1 calc R . P C 1
C4Z C 0.3762(11) 0.3848(10) 0.3311(11) 0.099(6) Uani 0.5 1 d G U P C 1
H4Z H 0.401303 0.444622 0.346579 0.119 Uiso 0.5 1 calc R . P C 1
C5Z C 0.4092(10) 0.3290(11) 0.2901(11) 0.104(6) Uani 0.5 1 d G U P C 1
H5Z H 0.456810 0.350678 0.277533 0.125 Uiso 0.5 1 calc R . P C 1
C6Z C 0.3724(12) 0.2416(10) 0.2674(11) 0.085(4) Uani 0.5 1 d G U P C 1
H6Z H 0.394931 0.203427 0.239417 0.103 Uiso 0.5 1 calc R . P C 1
C7Z C 0.3489(6) 0.1298(7) 0.3607(4) 0.107(5) Uani 0.5 1 d . U P C 1
C8Z C 0.3189(5) 0.0978(7) 0.4065(6) 0.103(4) Uani 0.5 1 d G U P C 1
H8Z H 0.259056 0.065471 0.390394 0.124 Uiso 0.5 1 calc R . P C 1
C9Z C 0.3763(6) 0.1131(7) 0.4760(5) 0.113(5) Uani 0.5 1 d G U P C 1
H9Z H 0.355813 0.091212 0.507292 0.136 Uiso 0.5 1 calc R . P C 1
C10Z C 0.4638(6) 0.1604(6) 0.4996(4) 0.099(4) Uani 0.5 1 d G U P C 1
H10Z H 0.503115 0.170826 0.547055 0.119 Uiso 0.5 1 calc R . P C 1
C11Z C 0.4939(5) 0.1924(5) 0.4538(5) 0.100(3) Uani 0.5 1 d G U P C 1
H11Z H 0.553661 0.224700 0.469921 0.120 Uiso 0.5 1 calc R . P C 1
C12Z C 0.4364(6) 0.1771(6) 0.3843(5) 0.099(3) Uani 0.5 1 d G U P C 1
H12Z H 0.456905 0.198960 0.353023 0.118 Uiso 0.5 1 calc R . P C 1
C13Z C 0.1761(6) 0.0764(7) 0.2734(7) 0.106(3) Uani 0.5 1 d . U P C 1
C14Z C 0.1569(7) 0.1039(7) 0.3407(5) 0.128(6) Uani 0.5 1 d G U P C 1
H14Z H 0.201401 0.145806 0.390335 0.154 Uiso 0.5 1 calc R . P C 1
C15Z C 0.0727(8) 0.0701(8) 0.3354(7) 0.158(6) Uani 0.5 1 d G U P C 1
H15Z H 0.059621 0.088907 0.381349 0.190 Uiso 0.5 1 calc R . P C 1
C16Z C 0.0076(6) 0.0088(8) 0.2627(9) 0.156(6) Uani 0.5 1 d G U P C 1
H16Z H -0.049950 -0.014346 0.259082 0.187 Uiso 0.5 1 calc R . P C 1
C17Z C 0.0267(7) -0.0188(8) 0.1954(6) 0.156(7) Uani 0.5 1 d G U P C 1
H17Z H -0.017741 -0.060701 0.145800 0.188 Uiso 0.5 1 calc R . P C 1
C18Z C 0.1110(8) 0.0150(8) 0.2008(5) 0.140(6) Uani 0.5 1 d G U P C 1
H18Z H 0.124038 -0.003802 0.154785 0.168 Uiso 0.5 1 calc R . P C 1
C19Z C 0.2774(17) 0.0220(13) 0.1869(8) 0.107(5) Uani 0.5 1 d . U P C 1
C20Z C 0.2620(15) 0.0127(12) 0.1122(9) 0.139(5) Uani 0.5 1 d G U P C 1
H20Z H 0.238853 0.047959 0.098246 0.167 Uiso 0.5 1 calc R . P C 1
C21Z C 0.2804(13) -0.0481(12) 0.0578(7) 0.153(6) Uani 0.5 1 d G U P C 1
H21Z H 0.269861 -0.054421 0.006647 0.183 Uiso 0.5 1 calc R . P C 1
C22Z C 0.3142(12) -0.0997(10) 0.0781(8) 0.144(6) Uani 0.5 1 d G U P C 1
H22Z H 0.326836 -0.141216 0.040924 0.173 Uiso 0.5 1 calc R . P C 1
C23Z C 0.3297(13) -0.0904(11) 0.1529(9) 0.116(5) Uani 0.5 1 d G U P C 1
H23Z H 0.352802 -0.125631 0.166800 0.140 Uiso 0.5 1 calc R . P C 1
C24Z C 0.3113(17) -0.0296(14) 0.2073(8) 0.116(5) Uani 0.5 1 d G U P C 1
H24Z H 0.321794 -0.023251 0.258401 0.140 Uiso 0.5 1 calc R . P C 1
B1Z B 0.2776(12) 0.1150(13) 0.2788(11) 0.094(4) Uani 0.5 1 d . U P C 1
C1X C 0.1855(3) 0.3856(4) 0.8478(3) 0.0705(15) Uani 1 1 d . . . . .
C2X C 0.2204(4) 0.3673(4) 0.9057(3) 0.0889(18) Uani 1 1 d . . . . .
H2X H 0.182873 0.327485 0.915307 0.107 Uiso 1 1 calc R . . . .
C3X C 0.3087(5) 0.4053(6) 0.9504(4) 0.106(2) Uani 1 1 d . . . . .
H3X H 0.329641 0.389524 0.988235 0.127 Uiso 1 1 calc R . . . .
C4X C 0.3659(4) 0.4654(5) 0.9404(4) 0.106(2) Uani 1 1 d . . . . .
H4X H 0.425568 0.492703 0.971840 0.127 Uiso 1 1 calc R . . . .
C5X C 0.3328(4) 0.4843(4) 0.8828(4) 0.0914(19) Uani 1 1 d . . . . .
H5X H 0.369985 0.526044 0.874861 0.110 Uiso 1 1 calc R . . . .
C6X C 0.2455(4) 0.4426(4) 0.8365(3) 0.0742(15) Uani 1 1 d . . . . .
H6X H 0.225739 0.453584 0.794789 0.089 Uiso 1 1 calc R . . . .
C7X C 0.0436(3) 0.3964(4) 0.7667(3) 0.0626(13) Uani 1 1 d . . . . .
C8X C -0.0319(3) 0.3621(4) 0.7026(3) 0.0640(13) Uani 1 1 d . . . . .
H8X H -0.058819 0.301085 0.669017 0.077 Uiso 1 1 calc R . . . .
C9X C -0.0700(3) 0.4124(4) 0.6850(3) 0.0701(15) Uani 1 1 d . . . . .
H9X H -0.121697 0.385575 0.640383 0.084 Uiso 1 1 calc R . . . .
C10X C -0.0332(4) 0.5010(4) 0.7320(4) 0.0764(16) Uani 1 1 d . . . . .
H10X H -0.059449 0.535599 0.720556 0.092 Uiso 1 1 calc R . . . .
C11X C 0.0426(4) 0.5388(4) 0.7962(3) 0.0752(15) Uani 1 1 d . . . . .
H11X H 0.069211 0.599906 0.829006 0.090 Uiso 1 1 calc R . . . .
C12X C 0.0801(3) 0.4869(4) 0.8126(3) 0.0696(14) Uani 1 1 d . . . . .
H12X H 0.132393 0.514035 0.856721 0.084 Uiso 1 1 calc R . . . .
C13X C 0.0766(3) 0.2522(4) 0.7141(3) 0.0680(14) Uani 1 1 d . . . . .
C14X C 0.0814(4) 0.1795(4) 0.7153(4) 0.098(2) Uani 1 1 d . . . . .
H14X H 0.083728 0.174899 0.761340 0.118 Uiso 1 1 calc R . . . .
C15X C 0.0829(5) 0.1126(5) 0.6518(6) 0.125(3) Uani 1 1 d . . . . .
H15X H 0.085400 0.063232 0.655243 0.150 Uiso 1 1 calc R . . . .
C16X C 0.0810(4) 0.1161(6) 0.5848(5) 0.115(3) Uani 1 1 d . . . . .
H16X H 0.081060 0.069355 0.541405 0.138 Uiso 1 1 calc R . . . .
C17X C 0.0789(4) 0.1890(6) 0.5809(4) 0.106(2) Uani 1 1 d . . . . .
H17X H 0.079595 0.194359 0.535720 0.128 Uiso 1 1 calc R . . . .
C18X C 0.0758(3) 0.2537(4) 0.6446(3) 0.0770(16) Uani 1 1 d . . . . .
H18X H 0.072951 0.302734 0.640876 0.092 Uiso 1 1 calc R . . . .
C19X C 0.0248(3) 0.3096(4) 0.8404(3) 0.0654(14) Uani 1 1 d . . . . .
C20X C -0.0389(3) 0.2267(4) 0.8138(3) 0.0726(15) Uani 1 1 d . . . . .
H20X H -0.046895 0.179578 0.765963 0.087 Uiso 1 1 calc R . . . .
C21X C -0.0907(3) 0.2114(4) 0.8557(4) 0.0785(16) Uani 1 1 d . . . . .
H21X H -0.131024 0.154311 0.837040 0.094 Uiso 1 1 calc R . . . .
C22X C -0.0835(4) 0.2778(5) 0.9224(4) 0.0852(18) Uani 1 1 d . . . . .
H22X H -0.120432 0.267157 0.949042 0.102 Uiso 1 1 calc R . . . .
C23X C -0.0228(4) 0.3608(5) 0.9522(3) 0.0779(16) Uani 1 1 d . . . . .
H23X H -0.017887 0.407514 0.998714 0.094 Uiso 1 1 calc R . . . .
C24X C 0.0312(3) 0.3742(4) 0.9119(3) 0.0686(14) Uani 1 1 d . . . . .
H24X H 0.075075 0.430625 0.934395 0.082 Uiso 1 1 calc R . . . .
B1X B 0.0824(4) 0.3359(4) 0.7916(3) 0.0649(16) Uani 1 1 d . . . . .
C1Y C 0.2803(16) 0.0457(13) 0.1947(7) 0.102(4) Uani 0.5 1 d . U P D 2
C2Y C 0.2531(14) 0.0496(11) 0.1259(9) 0.130(5) Uani 0.5 1 d G U P D 2
H2Y H 0.234437 0.093413 0.126233 0.156 Uiso 0.5 1 calc R . P D 2
C3Y C 0.2530(12) -0.0107(11) 0.0567(7) 0.146(6) Uani 0.5 1 d G U P D 2
H3Y H 0.234405 -0.008109 0.009641 0.176 Uiso 0.5 1 calc R . P D 2
C4Y C 0.2803(13) -0.0749(11) 0.0562(6) 0.147(6) Uani 0.5 1 d G U P D 2
H4Y H 0.280259 -0.116135 0.008860 0.176 Uiso 0.5 1 calc R . P D 2
C5Y C 0.3075(14) -0.0788(11) 0.1250(8) 0.118(5) Uani 0.5 1 d G U P D 2
H5Y H 0.326146 -0.122639 0.124671 0.142 Uiso 0.5 1 calc R . P D 2
C6Y C 0.3075(16) -0.0185(13) 0.1942(7) 0.094(4) Uani 0.5 1 d G U P D 2
H6Y H 0.326179 -0.021118 0.241264 0.112 Uiso 0.5 1 calc R . P D 2
C7Y C 0.2465(6) 0.0911(6) 0.3289(4) 0.072(3) Uani 0.5 1 d . U P D 2
C8Y C 0.1814(5) 0.0896(6) 0.3583(5) 0.100(4) Uani 0.5 1 d G U P D 2
H8Y H 0.127127 0.082199 0.327353 0.120 Uiso 0.5 1 calc R . P D 2
C9Y C 0.1956(5) 0.0988(5) 0.4330(5) 0.087(3) Uani 0.5 1 d G U P D 2
H9Y H 0.151105 0.097742 0.453065 0.105 Uiso 0.5 1 calc R . P D 2
C10Y C 0.2750(6) 0.1096(5) 0.4783(4) 0.088(3) Uani 0.5 1 d G U P D 2
H10Y H 0.284744 0.115918 0.529330 0.106 Uiso 0.5 1 calc R . P D 2
C11Y C 0.3402(5) 0.1112(7) 0.4489(5) 0.096(4) Uani 0.5 1 d G U P D 2
H11Y H 0.394405 0.118552 0.479884 0.115 Uiso 0.5 1 calc R . P D 2
C12Y C 0.3259(5) 0.1019(7) 0.3742(5) 0.084(4) Uani 0.5 1 d G U P D 2
H12Y H 0.370428 0.103009 0.354172 0.101 Uiso 0.5 1 calc R . P D 2
C13Y C 0.1293(5) 0.0492(6) 0.1841(5) 0.116(4) Uani 0.5 1 d . U P D 2
C14Y C 0.1038(6) 0.0824(5) 0.1359(6) 0.116(4) Uani 0.5 1 d G U P D 2
H14Y H 0.143963 0.131907 0.139403 0.140 Uiso 0.5 1 calc R . P D 2
C15Y C 0.0194(7) 0.0431(6) 0.0826(5) 0.157(7) Uani 0.5 1 d G U P D 2
H15Y H 0.001923 0.065775 0.049700 0.189 Uiso 0.5 1 calc R . P D 2
C16Y C -0.0394(5) -0.0294(6) 0.0775(5) 0.142(6) Uani 0.5 1 d G U P D 2
H16Y H -0.097106 -0.056238 0.041108 0.171 Uiso 0.5 1 calc R . P D 2
C17Y C -0.0139(6) -0.0626(5) 0.1257(6) 0.113(4) Uani 0.5 1 d G U P D 2
H17Y H -0.054096 -0.112121 0.122219 0.135 Uiso 0.5 1 calc R . P D 2
C18Y C 0.0705(7) -0.0233(7) 0.1790(5) 0.117(5) Uani 0.5 1 d G U P D 2
H18Y H 0.087944 -0.045991 0.211923 0.140 Uiso 0.5 1 calc R . P D 2
C19Y C 0.2997(15) 0.1914(11) 0.2695(14) 0.103(5) Uani 0.5 1 d . U P D 2
C20Y C 0.2678(12) 0.2535(15) 0.2991(12) 0.093(5) Uani 0.5 1 d G U P D 2
H20Y H 0.212376 0.236770 0.301577 0.112 Uiso 0.5 1 calc R . P D 2
C21Y C 0.3170(13) 0.3399(13) 0.3250(11) 0.098(5) Uani 0.5 1 d G U P D 2
H21Y H 0.295237 0.382347 0.345277 0.118 Uiso 0.5 1 calc R . P D 2
C22Y C 0.3981(12) 0.3643(11) 0.3214(12) 0.102(5) Uani 0.5 1 d G U P D 2
H22Y H 0.431745 0.423450 0.339117 0.122 Uiso 0.5 1 calc R . P D 2
C23Y C 0.4300(12) 0.3023(13) 0.2918(14) 0.132(7) Uani 0.5 1 d G U P D 2
H23Y H 0.485394 0.318978 0.289256 0.158 Uiso 0.5 1 calc R . P D 2
C24Y C 0.3808(16) 0.2158(12) 0.2658(14) 0.133(8) Uani 0.5 1 d G U P D 2
H24Y H 0.402534 0.173400 0.245556 0.160 Uiso 0.5 1 calc R . P D 2
B1Y B 0.2328(13) 0.0892(13) 0.2415(10) 0.095(3) Uani 0.5 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.967(4) . ?
Fe1 N2 1.905(4) . ?
Fe1 N3 1.976(4) . ?
Fe1 N4 1.969(4) . ?
Fe1 N5 1.910(4) . ?
Fe1 N6 1.968(4) . ?
N1 C1 1.340(6) . ?
N1 C7 1.381(6) . ?
N2 C19 1.371(6) . ?
N2 C23 1.370(6) . ?
N3 C24 1.337(5) . ?
N3 C30 1.392(6) . ?
N4 C42 1.345(5) . ?
N4 C48 1.385(6) . ?
N5 C60 1.360(5) . ?
N5 C64 1.343(6) . ?
N6 C71 1.389(6) . ?
N6 C65 1.342(6) . ?
N7 C1 1.356(6) . ?
N7 C2 1.383(6) . ?
N7 C8 1.485(6) . ?
N8 C24 1.372(6) . ?
N8 C25 1.390(6) . ?
N8 C31 1.482(6) . ?
N9 C42 1.350(5) . ?
N9 C43 1.371(6) . ?
N9 C49 1.469(5) . ?
N10 C65 1.356(6) . ?
N10 C66 1.397(6) . ?
N10 C72 1.475(6) . ?
C1 C19 1.457(6) . ?
C2 C3 1.385(7) . ?
C2 C7 1.400(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.387(8) . ?
C5 C6 1.366(7) . ?
C6 C7 1.391(6) . ?
C8 C9 1.497(7) . ?
C9 C10 1.373(7) . ?
C9 C14 1.407(7) . ?
C10 C11 1.390(7) . ?
C11 C12 1.406(6) . ?
C12 C13 1.385(7) . ?
C12 C15 1.530(7) . ?
C13 C14 1.382(7) . ?
C15 C16 1.505(7) . ?
C15 C17 1.514(7) . ?
C15 C18 1.546(8) . ?
C71 C66 1.385(7) . ?
C71 C70 1.395(7) . ?
C19 C20 1.381(6) . ?
C20 C21 1.405(7) . ?
C21 C22 1.386(7) . ?
C22 C23 1.374(6) . ?
C23 C24 1.453(6) . ?
C25 C26 1.402(7) . ?
C25 C30 1.401(6) . ?
C26 C27 1.346(7) . ?
C27 C28 1.397(7) . ?
C28 C29 1.360(6) . ?
C29 C30 1.397(6) . ?
C31 C32 1.527(8) . ?
C32 C33 1.372(7) . ?
C32 C37 1.378(7) . ?
C33 C34 1.378(8) . ?
C34 C35 1.382(8) . ?
C35 C36 1.384(8) . ?
C35 C38 1.544(8) . ?
C36 C37 1.383(8) . ?
C38 C39 1.646(15) . ?
C38 C40 1.57(3) . ?
C38 C41 1.461(17) . ?
C38 C39A 1.518(14) . ?
C38 C40A 1.43(2) . ?
C38 C41A 1.606(16) . ?
C42 C60 1.452(6) . ?
C43 C44 1.361(7) . ?
C43 C48 1.386(6) . ?
C44 C45 1.370(7) . ?
C45 C46 1.405(8) . ?
C46 C47 1.358(7) . ?
C47 C48 1.405(6) . ?
C49 C50 1.507(6) . ?
C50 C51 1.384(6) . ?
C50 C55 1.384(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.381(6) . ?
C53 C54 1.387(6) . ?
C53 C56 1.538(7) . ?
C54 C55 1.390(6) . ?
C56 C57 1.490(7) . ?
C56 C58 1.523(7) . ?
C56 C59 1.517(7) . ?
C60 C61 1.398(6) . ?
C61 C62 1.374(6) . ?
C62 C63 1.397(6) . ?
C63 C64 1.396(6) . ?
C64 C65 1.448(6) . ?
C66 C67 1.413(7) . ?
C67 C68 1.396(8) . ?
C68 C69 1.393(8) . ?
C69 C70 1.390(7) . ?
C72 C73 1.504(7) . ?
C73 C74 1.366(7) . ?
C73 C78 1.365(7) . ?
C74 C75 1.398(9) . ?
C75 C76 1.353(9) . ?
C76 C77 1.354(9) . ?
C76 C79 1.581(10) . ?
C77 C78 1.426(8) . ?
C79 C80 1.51(3) . ?
C79 C81 1.73(3) . ?
C79 C82 1.33(4) . ?
C79 C79A 1.74(3) . ?
C79 C80A 1.61(3) . ?
C79 C81A 1.45(3) . ?
C1Z C2Z 1.3900 . ?
C1Z C6Z 1.3900 . ?
C1Z B1Z 1.62(2) . ?
C2Z C3Z 1.3900 . ?
C3Z C4Z 1.3900 . ?
C4Z C5Z 1.3900 . ?
C5Z C6Z 1.3900 . ?
C7Z C8Z 1.3900 . ?
C7Z C12Z 1.3900 . ?
C7Z B1Z 1.692(19) . ?
C8Z C9Z 1.3900 . ?
C9Z C10Z 1.3900 . ?
C10Z C11Z 1.3900 . ?
C11Z C12Z 1.3900 . ?
C13Z C14Z 1.3900 . ?
C13Z C18Z 1.3900 . ?
C13Z B1Z 1.68(2) . ?
C14Z C15Z 1.3900 . ?
C15Z C16Z 1.3900 . ?
C16Z C17Z 1.3900 . ?
C17Z C18Z 1.3900 . ?
C19Z C20Z 1.3900 . ?
C19Z C24Z 1.3900 . ?
C19Z B1Z 1.95(2) . ?
C20Z C21Z 1.3900 . ?
C21Z C22Z 1.3900 . ?
C22Z C23Z 1.3900 . ?
C23Z C24Z 1.3900 . ?
C1X C2X 1.392(7) . ?
C1X C6X 1.391(7) . ?
C1X B1X 1.649(8) . ?
C2X C3X 1.400(8) . ?
C3X C4X 1.384(9) . ?
C4X C5X 1.386(9) . ?
C5X C6X 1.390(7) . ?
C7X C8X 1.390(6) . ?
C7X C12X 1.401(7) . ?
C7X B1X 1.631(8) . ?
C8X C9X 1.387(7) . ?
C9X C10X 1.376(7) . ?
C10X C11X 1.383(7) . ?
C11X C12X 1.399(7) . ?
C13X C14X 1.376(7) . ?
C13X C18X 1.399(7) . ?
C13X B1X 1.655(8) . ?
C14X C15X 1.388(9) . ?
C15X C16X 1.362(10) . ?
C16X C17X 1.387(10) . ?
C17X C18X 1.380(8) . ?
C19X C20X 1.416(7) . ?
C19X C24X 1.407(7) . ?
C19X B1X 1.654(8) . ?
C20X C21X 1.408(7) . ?
C21X C22X 1.356(8) . ?
C22X C23X 1.384(8) . ?
C23X C24X 1.402(7) . ?
C1Y C2Y 1.3900 . ?
C1Y C6Y 1.3900 . ?
C1Y B1Y 1.52(2) . ?
C2Y C3Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C4Y C5Y 1.3900 . ?
C5Y C6Y 1.3900 . ?
C7Y C8Y 1.3900 . ?
C7Y C12Y 1.3900 . ?
C7Y B1Y 1.697(18) . ?
C8Y C9Y 1.3900 . ?
C9Y C10Y 1.3900 . ?
C10Y C11Y 1.3900 . ?
C11Y C12Y 1.3900 . ?
C13Y C14Y 1.3900 . ?
C13Y C18Y 1.3900 . ?
C13Y B1Y 1.67(2) . ?
C14Y C15Y 1.3900 . ?
C15Y C16Y 1.3900 . ?
C16Y C17Y 1.3900 . ?
C17Y C18Y 1.3900 . ?
C19Y C20Y 1.3900 . ?
C19Y C24Y 1.3900 . ?
C19Y B1Y 1.70(3) . ?
C20Y C21Y 1.3900 . ?
C21Y C22Y 1.3900 . ?
C22Y C23Y 1.3900 . ?
C23Y C24Y 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 160.89(17) . . ?
N1 Fe1 N4 92.17(15) . . ?
N1 Fe1 N6 89.09(16) . . ?
N2 Fe1 N1 80.41(17) . . ?
N2 Fe1 N3 80.57(17) . . ?
N2 Fe1 N4 97.29(17) . . ?
N2 Fe1 N5 177.76(17) . . ?
N2 Fe1 N6 101.88(17) . . ?
N4 Fe1 N3 88.43(15) . . ?
N5 Fe1 N1 100.38(15) . . ?
N5 Fe1 N3 98.56(16) . . ?
N5 Fe1 N4 80.60(17) . . ?
N5 Fe1 N6 80.26(18) . . ?
N6 Fe1 N3 96.60(15) . . ?
N6 Fe1 N4 160.73(18) . . ?
C1 N1 Fe1 114.0(3) . . ?
C1 N1 C7 106.3(4) . . ?
C7 N1 Fe1 139.6(3) . . ?
C19 N2 Fe1 120.2(3) . . ?
C23 N2 Fe1 119.8(3) . . ?
C23 N2 C19 119.9(4) . . ?
C24 N3 Fe1 113.1(3) . . ?
C24 N3 C30 107.0(4) . . ?
C30 N3 Fe1 137.2(3) . . ?
C42 N4 Fe1 113.8(3) . . ?
C42 N4 C48 105.6(4) . . ?
C48 N4 Fe1 140.6(3) . . ?
C60 N5 Fe1 119.5(3) . . ?
C64 N5 Fe1 119.7(3) . . ?
C64 N5 C60 120.8(4) . . ?
C71 N6 Fe1 141.2(4) . . ?
C65 N6 Fe1 113.8(3) . . ?
C65 N6 C71 104.8(4) . . ?
C1 N7 C2 106.5(4) . . ?
C1 N7 C8 128.2(5) . . ?
C2 N7 C8 124.9(4) . . ?
C24 N8 C25 106.6(4) . . ?
C24 N8 C31 127.8(5) . . ?
C25 N8 C31 123.9(4) . . ?
C42 N9 C43 107.4(4) . . ?
C42 N9 C49 128.1(4) . . ?
C43 N9 C49 124.2(4) . . ?
C65 N10 C66 105.2(4) . . ?
C65 N10 C72 129.3(5) . . ?
C66 N10 C72 125.4(5) . . ?
N1 C1 N7 112.0(4) . . ?
N1 C1 C19 117.4(4) . . ?
N7 C1 C19 130.6(5) . . ?
N7 C2 C3 131.7(5) . . ?
N7 C2 C7 107.0(4) . . ?
C3 C2 C7 121.3(5) . . ?
C2 C3 C4 116.8(5) . . ?
C5 C4 C3 121.9(5) . . ?
C6 C5 C4 121.4(6) . . ?
C5 C6 C7 117.9(5) . . ?
N1 C7 C2 108.1(5) . . ?
N1 C7 C6 131.1(5) . . ?
C6 C7 C2 120.8(5) . . ?
N7 C8 C9 114.1(5) . . ?
C10 C9 C8 124.4(5) . . ?
C10 C9 C14 118.2(5) . . ?
C14 C9 C8 117.5(6) . . ?
C9 C10 C11 120.6(5) . . ?
C10 C11 C12 122.0(5) . . ?
C11 C12 C15 120.7(5) . . ?
C13 C12 C11 116.6(5) . . ?
C13 C12 C15 122.7(5) . . ?
C14 C13 C12 121.8(5) . . ?
C13 C14 C9 120.8(6) . . ?
C12 C15 C18 109.6(5) . . ?
C16 C15 C12 108.9(4) . . ?
C16 C15 C17 110.8(5) . . ?
C16 C15 C18 107.9(5) . . ?
C17 C15 C12 112.6(5) . . ?
C17 C15 C18 106.9(5) . . ?
N6 C71 C70 130.2(6) . . ?
C66 C71 N6 109.2(5) . . ?
C66 C71 C70 120.6(6) . . ?
N2 C19 C1 108.1(4) . . ?
N2 C19 C20 120.7(4) . . ?
C20 C19 C1 131.2(5) . . ?
C19 C20 C21 118.8(5) . . ?
C22 C21 C20 120.1(5) . . ?
C23 C22 C21 119.2(5) . . ?
N2 C23 C22 121.1(5) . . ?
N2 C23 C24 108.2(4) . . ?
C22 C23 C24 130.7(5) . . ?
N3 C24 N8 111.3(4) . . ?
N3 C24 C23 117.6(4) . . ?
N8 C24 C23 130.7(5) . . ?
N8 C25 C26 131.2(5) . . ?
N8 C25 C30 107.1(4) . . ?
C30 C25 C26 121.7(5) . . ?
C27 C26 C25 116.9(5) . . ?
C26 C27 C28 121.9(5) . . ?
C29 C28 C27 122.4(5) . . ?
C28 C29 C30 117.1(5) . . ?
N3 C30 C25 107.9(4) . . ?
N3 C30 C29 132.1(5) . . ?
C29 C30 C25 120.0(5) . . ?
N8 C31 C32 111.5(4) . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 C37 116.9(6) . . ?
C37 C32 C31 122.2(5) . . ?
C32 C33 C34 122.3(6) . . ?
C33 C34 C35 121.2(6) . . ?
C34 C35 C36 116.3(6) . . ?
C34 C35 C38 121.8(6) . . ?
C36 C35 C38 121.9(6) . . ?
C37 C36 C35 122.2(6) . . ?
C32 C37 C36 120.9(6) . . ?
C35 C38 C39 107.9(7) . . ?
C35 C38 C40 109.1(12) . . ?
C35 C38 C41A 105.3(8) . . ?
C40 C38 C39 95.9(15) . . ?
C41 C38 C35 116.8(10) . . ?
C41 C38 C39 107.8(11) . . ?
C41 C38 C40 116.9(17) . . ?
C39A C38 C35 108.0(7) . . ?
C39A C38 C41A 106.3(10) . . ?
C40A C38 C35 117.7(11) . . ?
C40A C38 C39A 116.4(13) . . ?
C40A C38 C41A 101.8(14) . . ?
N4 C42 N9 111.5(4) . . ?
N4 C42 C60 116.8(4) . . ?
N9 C42 C60 131.7(5) . . ?
N9 C43 C48 106.8(5) . . ?
C44 C43 N9 130.9(5) . . ?
C44 C43 C48 122.3(5) . . ?
C43 C44 C45 117.5(5) . . ?
C44 C45 C46 121.0(6) . . ?
C47 C46 C45 121.9(5) . . ?
C46 C47 C48 116.8(5) . . ?
N4 C48 C43 108.7(4) . . ?
N4 C48 C47 130.7(5) . . ?
C43 C48 C47 120.6(5) . . ?
N9 C49 C50 114.3(4) . . ?
C51 C50 C49 123.9(4) . . ?
C55 C50 C49 118.6(4) . . ?
C55 C50 C51 117.5(4) . . ?
C50 C51 C52 120.4(5) . . ?
C53 C52 C51 122.8(5) . . ?
C52 C53 C54 115.9(5) . . ?
C52 C53 C56 121.6(5) . . ?
C54 C53 C56 122.5(5) . . ?
C53 C54 C55 122.2(5) . . ?
C50 C55 C54 121.2(5) . . ?
C57 C56 C53 112.4(5) . . ?
C57 C56 C58 111.1(5) . . ?
C57 C56 C59 107.3(5) . . ?
C58 C56 C53 106.7(4) . . ?
C59 C56 C53 111.3(4) . . ?
C59 C56 C58 108.1(5) . . ?
N5 C60 C42 109.3(4) . . ?
N5 C60 C61 121.1(4) . . ?
C61 C60 C42 129.5(5) . . ?
C62 C61 C60 117.7(5) . . ?
C61 C62 C63 121.6(5) . . ?
C64 C63 C62 117.9(5) . . ?
N5 C64 C63 120.9(4) . . ?
N5 C64 C65 109.7(4) . . ?
C63 C64 C65 129.3(5) . . ?
N6 C65 N10 113.6(4) . . ?
N6 C65 C64 116.4(5) . . ?
N10 C65 C64 129.7(5) . . ?
N10 C66 C67 130.1(6) . . ?
C71 C66 N10 107.3(5) . . ?
C71 C66 C67 122.7(6) . . ?
C68 C67 C66 115.6(6) . . ?
C69 C68 C67 122.0(6) . . ?
C70 C69 C68 121.4(6) . . ?
C69 C70 C71 117.7(6) . . ?
N10 C72 C73 115.0(4) . . ?
C74 C73 C72 119.0(5) . . ?
C78 C73 C72 122.2(5) . . ?
C78 C73 C74 118.7(5) . . ?
C73 C74 C75 120.8(6) . . ?
C76 C75 C74 121.3(7) . . ?
C75 C76 C77 118.2(7) . . ?
C75 C76 C79 122.0(8) . . ?
C77 C76 C79 119.8(8) . . ?
C76 C77 C78 121.4(7) . . ?
C73 C78 C77 119.4(6) . . ?
C76 C79 C81 102.0(9) . . ?
C76 C79 C79A 103.0(10) . . ?
C76 C79 C80A 112.0(12) . . ?
C80 C79 C76 111.7(12) . . ?
C80 C79 C81 111.3(16) . . ?
C82 C79 C76 107.1(18) . . ?
C82 C79 C80 123(3) . . ?
C82 C79 C81 99(2) . . ?
C80A C79 C79A 94.9(15) . . ?
C81A C79 C76 113.1(12) . . ?
C81A C79 C79A 119.3(17) . . ?
C81A C79 C80A 113.1(19) . . ?
C2Z C1Z C6Z 120.0 . . ?
C2Z C1Z B1Z 120.1(12) . . ?
C6Z C1Z B1Z 118.0(12) . . ?
C1Z C2Z C3Z 120.0 . . ?
C2Z C3Z C4Z 120.0 . . ?
C5Z C4Z C3Z 120.0 . . ?
C6Z C5Z C4Z 120.0 . . ?
C5Z C6Z C1Z 120.0 . . ?
C8Z C7Z C12Z 120.0 . . ?
C8Z C7Z B1Z 119.4(9) . . ?
C12Z C7Z B1Z 120.5(9) . . ?
C9Z C8Z C7Z 120.0 . . ?
C10Z C9Z C8Z 120.0 . . ?
C9Z C10Z C11Z 120.0 . . ?
C12Z C11Z C10Z 120.0 . . ?
C11Z C12Z C7Z 120.0 . . ?
C14Z C13Z C18Z 120.0 . . ?
C14Z C13Z B1Z 120.8(10) . . ?
C18Z C13Z B1Z 119.2(10) . . ?
C15Z C14Z C13Z 120.0 . . ?
C16Z C15Z C14Z 120.0 . . ?
C15Z C16Z C17Z 120.0 . . ?
C18Z C17Z C16Z 120.0 . . ?
C17Z C18Z C13Z 120.0 . . ?
C20Z C19Z C24Z 120.0 . . ?
C20Z C19Z B1Z 127.7(10) . . ?
C24Z C19Z B1Z 111.3(10) . . ?
C21Z C20Z C19Z 120.0 . . ?
C20Z C21Z C22Z 120.0 . . ?
C23Z C22Z C21Z 120.0 . . ?
C22Z C23Z C24Z 120.0 . . ?
C23Z C24Z C19Z 120.0 . . ?
C1Z B1Z C7Z 105.6(13) . . ?
C1Z B1Z C13Z 109.5(13) . . ?
C1Z B1Z C19Z 118.3(14) . . ?
C7Z B1Z C19Z 108.9(11) . . ?
C13Z B1Z C7Z 111.7(11) . . ?
C13Z B1Z C19Z 103.0(14) . . ?
C2X C1X B1X 122.2(5) . . ?
C6X C1X C2X 114.7(5) . . ?
C6X C1X B1X 122.8(5) . . ?
C1X C2X C3X 122.4(6) . . ?
C4X C3X C2X 121.2(6) . . ?
C3X C4X C5X 117.4(6) . . ?
C4X C5X C6X 120.4(6) . . ?
C5X C6X C1X 123.6(6) . . ?
C8X C7X C12X 114.9(5) . . ?
C8X C7X B1X 122.7(5) . . ?
C12X C7X B1X 122.2(5) . . ?
C9X C8X C7X 123.3(5) . . ?
C10X C9X C8X 120.3(5) . . ?
C9X C10X C11X 118.9(5) . . ?
C10X C11X C12X 119.8(5) . . ?
C11X C12X C7X 122.7(5) . . ?
C14X C13X C18X 114.3(5) . . ?
C14X C13X B1X 123.0(5) . . ?
C18X C13X B1X 122.4(5) . . ?
C13X C14X C15X 122.4(7) . . ?
C16X C15X C14X 121.4(7) . . ?
C15X C16X C17X 118.8(7) . . ?
C18X C17X C16X 118.2(7) . . ?
C17X C18X C13X 124.8(6) . . ?
C20X C19X B1X 125.9(5) . . ?
C24X C19X C20X 113.9(5) . . ?
C24X C19X B1X 119.9(5) . . ?
C21X C20X C19X 122.4(5) . . ?
C22X C21X C20X 120.4(6) . . ?
C21X C22X C23X 120.6(6) . . ?
C22X C23X C24X 118.3(5) . . ?
C23X C24X C19X 124.3(5) . . ?
C1X B1X C13X 103.6(4) . . ?
C1X B1X C19X 110.1(4) . . ?
C7X B1X C1X 114.1(5) . . ?
C7X B1X C13X 111.8(4) . . ?
C7X B1X C19X 103.2(4) . . ?
C19X B1X C13X 114.4(5) . . ?
C2Y C1Y C6Y 120.0 . . ?
C2Y C1Y B1Y 102.4(12) . . ?
C6Y C1Y B1Y 131.0(13) . . ?
C3Y C2Y C1Y 120.0 . . ?
C2Y C3Y C4Y 120.0 . . ?
C5Y C4Y C3Y 120.0 . . ?
C4Y C5Y C6Y 120.0 . . ?
C5Y C6Y C1Y 120.0 . . ?
C8Y C7Y C12Y 120.0 . . ?
C8Y C7Y B1Y 120.2(9) . . ?
C12Y C7Y B1Y 119.5(9) . . ?
C9Y C8Y C7Y 120.0 . . ?
C10Y C9Y C8Y 120.0 . . ?
C9Y C10Y C11Y 120.0 . . ?
C12Y C11Y C10Y 120.0 . . ?
C11Y C12Y C7Y 120.0 . . ?
C14Y C13Y C18Y 120.0 . . ?
C14Y C13Y B1Y 120.4(9) . . ?
C18Y C13Y B1Y 119.3(9) . . ?
C13Y C14Y C15Y 120.0 . . ?
C14Y C15Y C16Y 120.0 . . ?
C17Y C16Y C15Y 120.0 . . ?
C18Y C17Y C16Y 120.0 . . ?
C17Y C18Y C13Y 120.0 . . ?
C20Y C19Y C24Y 120.0 . . ?
C20Y C19Y B1Y 114.4(15) . . ?
C24Y C19Y B1Y 125.6(15) . . ?
C19Y C20Y C21Y 120.0 . . ?
C22Y C21Y C20Y 120.0 . . ?
C21Y C22Y C23Y 120.0 . . ?
C24Y C23Y C22Y 120.0 . . ?
C23Y C24Y C19Y 120.0 . . ?
C1Y B1Y C7Y 115.7(13) . . ?
C1Y B1Y C13Y 110.0(15) . . ?
C1Y B1Y C19Y 94.9(17) . . ?
C13Y B1Y C7Y 113.1(12) . . ?
C13Y B1Y C19Y 119.9(15) . . ?
C19Y B1Y C7Y 102.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb195_bb13
_database_code_depnum_ccdc_archive 'CCDC 1935030'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H82 Fe N10, 2(C F3 O3 S)'
_chemical_formula_sum            'C84 H82 F6 Fe N10 O6 S2'
_chemical_formula_weight         1561.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.4248(4)
_cell_length_b                   19.6746(4)
_cell_length_c                   28.0978(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.386(2)
_cell_angle_gamma                90
_cell_volume                     7724.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    100813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.69
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.32
_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  0.1718
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            157716
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.756
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7111
_reflns_number_total             15125
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         14390
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.2914
_refine_ls_R_factor_gt           0.2418
_refine_ls_restrained_S_all      2.209
_refine_ls_shift/su_max          0.357
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6194
_refine_ls_wR_factor_ref         0.6262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54 \\sim C55-C50 \\sim C51-C52
 with sigma of 0.02
 C70-C69 \\sim C68-C67 \\sim C66-C71
 with sigma of 0.02
 C48-C47 \\sim C46-C45 \\sim C44-C43
 with sigma of 0.02
 C58-C57 \\sim C57-C59
 with sigma of 0.02
3. Rigid bond restraints
 C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C50, C51, C52, C53, C54,
 C55, C56, C57, C58, C59, C73, C74, C75, C76, C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B), C49(H49A,H49B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
  C34(H34), C36(H36), C37(H37), C44(H44), C45(H45), C46(H46), C47(H47),
 C51(H51), C52(H52), C54(H54), C55(H55), C61(H61), C62(H62), C63(H63), C67(H67),
  C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C)
;
_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
C1 C 0.5561(13) 0.7417(8) 0.2393(6) 0.045(4) Uani 1 1 d . . . . .
C1T C 0.337(2) 0.9036(16) 0.1211(10) 0.093(8) Uani 1 1 d . . . . .
C2 C 0.4646(14) 0.6515(9) 0.2377(6) 0.050(5) Uani 1 1 d . . . . .
C2T C 0.1728(13) 0.6593(8) 0.1060(8) 0.051(5) Uani 1 1 d . . . . .
C3 C 0.4080(13) 0.5968(8) 0.2309(6) 0.045(4) Uani 1 1 d . . . . .
H3 H 0.376964 0.583708 0.199121 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3949(16) 0.5597(8) 0.2701(8) 0.061(6) Uani 1 1 d . . . . .
H4 H 0.357332 0.520752 0.264352 0.073 Uiso 1 1 calc R . . . .
C5 C 0.4368(13) 0.5793(9) 0.3180(7) 0.057(5) Uani 1 1 d . . . . .
H5 H 0.423553 0.554692 0.343748 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4958(13) 0.6327(9) 0.3280(6) 0.049(5) Uani 1 1 d . . . . .
H6 H 0.523677 0.643817 0.360563 0.058 Uiso 1 1 calc R . . . .
C7 C 0.5168(13) 0.6727(8) 0.2898(6) 0.042(4) Uani 1 1 d . . . . .
C8 C 0.4730(12) 0.6919(8) 0.1549(5) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.458200 0.736639 0.140558 0.047 Uiso 1 1 calc R . . . .
H8B H 0.417317 0.663186 0.143102 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5582(13) 0.6621(8) 0.1385(5) 0.040(4) Uani 1 1 d . . . . .
C10 C 0.6226(14) 0.6203(9) 0.1688(6) 0.051(5) Uani 1 1 d . . . . .
H10 H 0.617610 0.612025 0.200673 0.061 Uiso 1 1 calc R . . . .
C11 C 0.6978(13) 0.5891(7) 0.1513(5) 0.040(4) Uani 1 1 d . . . . .
H11 H 0.737853 0.557912 0.171238 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7126(14) 0.6038(10) 0.1062(7) 0.057(5) Uani 1 1 d . . . . .
C13 C 0.6492(15) 0.6513(8) 0.0780(6) 0.048(5) Uani 1 1 d . . . . .
H13 H 0.657977 0.663719 0.047518 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5742(15) 0.6804(8) 0.0935(6) 0.051(5) Uani 1 1 d . . . . .
H14 H 0.534817 0.712267 0.073849 0.062 Uiso 1 1 calc R . . . .
C15 C 0.7866(17) 0.5752(9) 0.0854(6) 0.059(6) Uani 1 1 d . . . . .
C16 C 0.7502(16) 0.5357(9) 0.0386(6) 0.060(6) Uani 1 1 d . . . . .
H16A H 0.711879 0.564832 0.014029 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.712113 0.498153 0.044603 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.803455 0.518850 0.027277 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.8585(16) 0.6276(11) 0.0750(8) 0.073(6) Uani 1 1 d . . . . .
H17A H 0.824883 0.667868 0.061132 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.891339 0.608648 0.052250 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.904135 0.638869 0.105114 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.8521(15) 0.5209(10) 0.1223(7) 0.062(5) Uani 1 1 d . . . . .
H18A H 0.900735 0.503541 0.107740 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.812732 0.484167 0.128354 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.881565 0.542958 0.152836 0.092 Uiso 1 1 calc GR . . . .
C19 C 0.6138(13) 0.8000(9) 0.2264(5) 0.047(4) Uani 1 1 d . . . . .
C20 C 0.6117(14) 0.8240(9) 0.1800(6) 0.050(5) Uani 1 1 d . . . . .
H20 H 0.571466 0.806113 0.151708 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6794(17) 0.8810(8) 0.1791(6) 0.062(6) Uani 1 1 d . . . . .
H21 H 0.682455 0.901487 0.149723 0.074 Uiso 1 1 calc R . . . .
C22 C 0.7355(15) 0.9017(9) 0.2219(8) 0.060(5) Uani 1 1 d . . . . .
H22 H 0.777375 0.937398 0.221158 0.072 Uiso 1 1 calc R . . . .
C23 C 0.7362(14) 0.8748(10) 0.2665(6) 0.051(5) Uani 1 1 d . . . . .
C24 C 0.7906(13) 0.8856(8) 0.3171(6) 0.040(4) Uani 1 1 d . . . . .
C25 C 0.8963(12) 0.9148(8) 0.3813(6) 0.042(4) Uani 1 1 d . . . . .
C26 C 0.9796(14) 0.9429(9) 0.4161(6) 0.052(5) Uani 1 1 d . . . . .
H26 H 1.025331 0.969255 0.406497 0.062 Uiso 1 1 calc R . . . .
C27 C 0.9847(15) 0.9274(9) 0.4636(6) 0.056(5) Uani 1 1 d . . . . .
H27 H 1.033852 0.946708 0.487622 0.067 Uiso 1 1 calc R . . . .
C28 C 0.9202(14) 0.8836(10) 0.4791(7) 0.059(5) Uani 1 1 d . . . . .
H28 H 0.929897 0.872195 0.512065 0.070 Uiso 1 1 calc R . . . .
C29 C 0.8431(14) 0.8582(8) 0.4449(7) 0.052(5) Uani 1 1 d . . . . .
H29 H 0.798050 0.830502 0.453891 0.062 Uiso 1 1 calc R . . . .
C30 C 0.8352(12) 0.8765(8) 0.3947(5) 0.037(4) Uani 1 1 d . . . . .
C31 C 0.9338(13) 0.9580(9) 0.3019(6) 0.052(5) Uani 1 1 d . . . . .
H31A H 0.964383 0.997886 0.319243 0.063 Uiso 1 1 calc R . . . .
H31B H 0.895130 0.972398 0.270168 0.063 Uiso 1 1 calc R . . . .
C32 C 1.0137(14) 0.9057(10) 0.2944(6) 0.053(4) Uani 1 1 d . U . . .
C33 C 1.1035(15) 0.9175(10) 0.3081(7) 0.057(4) Uani 1 1 d . U . . .
H33 H 1.122238 0.959526 0.322431 0.069 Uiso 1 1 calc R . . . .
C34 C 1.1738(13) 0.8743(9) 0.3035(7) 0.050(4) Uani 1 1 d . U . . .
H34 H 1.237967 0.884985 0.316311 0.060 Uiso 1 1 calc R . . . .
C35 C 1.1462(15) 0.8121(10) 0.2785(8) 0.063(4) Uani 1 1 d . U . . .
C36 C 1.0518(17) 0.7992(12) 0.2661(10) 0.095(7) Uani 1 1 d . U . . .
H36 H 1.032047 0.759197 0.249035 0.114 Uiso 1 1 calc R . . . .
C37 C 0.9820(16) 0.8398(13) 0.2765(9) 0.089(7) Uani 1 1 d . U . . .
H37 H 0.919055 0.825485 0.272126 0.107 Uiso 1 1 calc R . . . .
C38 C 1.2208(15) 0.7608(10) 0.2720(7) 0.062(4) Uani 1 1 d . U . . .
C39 C 1.2714(17) 0.7869(10) 0.2360(8) 0.071(6) Uani 1 1 d . U . . .
H39A H 1.240378 0.770442 0.203856 0.107 Uiso 1 1 calc GR . . . .
H39B H 1.336600 0.771542 0.244813 0.107 Uiso 1 1 calc GR . . . .
H39C H 1.270034 0.835682 0.236075 0.107 Uiso 1 1 calc GR . . . .
C40 C 1.293(2) 0.7473(16) 0.3196(8) 0.103(8) Uani 1 1 d . U . . .
H40A H 1.324626 0.788937 0.331849 0.155 Uiso 1 1 calc GR . . . .
H40B H 1.338787 0.714823 0.314415 0.155 Uiso 1 1 calc GR . . . .
H40C H 1.260628 0.729657 0.343104 0.155 Uiso 1 1 calc GR . . . .
C41 C 1.179(2) 0.6923(11) 0.2535(9) 0.087(7) Uani 1 1 d . U . . .
H41A H 1.149609 0.672355 0.277087 0.131 Uiso 1 1 calc GR . . . .
H41B H 1.229748 0.663123 0.248800 0.131 Uiso 1 1 calc GR . . . .
H41C H 1.132728 0.698096 0.222804 0.131 Uiso 1 1 calc GR . . . .
C42 C 0.7739(12) 0.6744(8) 0.3766(6) 0.042(4) Uani 1 1 d . . . . .
C43 C 0.8558(11) 0.6232(7) 0.3310(5) 0.036(4) Uani 1 1 d D . . . .
C44 C 0.9112(12) 0.5795(8) 0.3093(6) 0.047(5) Uani 1 1 d D . . . .
H44 H 0.940942 0.541371 0.325978 0.057 Uiso 1 1 calc R . . . .
C45 C 0.9193(15) 0.5936(9) 0.2663(7) 0.063(5) Uani 1 1 d D . . . .
H45 H 0.952349 0.563004 0.251394 0.076 Uiso 1 1 calc R . . . .
C46 C 0.8820(12) 0.6521(7) 0.2398(6) 0.043(4) Uani 1 1 d D . . . .
H46 H 0.895729 0.661609 0.209890 0.051 Uiso 1 1 calc R . . . .
C47 C 0.8237(13) 0.6961(8) 0.2589(6) 0.047(4) Uani 1 1 d D . . . .
H47 H 0.795853 0.734784 0.242395 0.056 Uiso 1 1 calc R . . . .
C48 C 0.8110(12) 0.6770(9) 0.3049(6) 0.045(4) Uani 1 1 d D . . . .
C49 C 0.8565(12) 0.5670(8) 0.4106(6) 0.043(4) Uani 1 1 d . . . . .
H49A H 0.873551 0.586199 0.443400 0.051 Uiso 1 1 calc R . . . .
H49B H 0.911336 0.542032 0.405616 0.051 Uiso 1 1 calc R . . . .
C50 C 0.7730(16) 0.5195(8) 0.4058(6) 0.059(4) Uani 1 1 d D U . . .
C51 C 0.6962(14) 0.5165(8) 0.3658(6) 0.052(4) Uani 1 1 d D U . . .
H51 H 0.690599 0.550137 0.342037 0.063 Uiso 1 1 calc R . . . .
C52 C 0.6251(16) 0.4658(9) 0.3582(8) 0.071(5) Uani 1 1 d D U . . .
H52 H 0.574492 0.465320 0.330301 0.085 Uiso 1 1 calc R . . . .
C53 C 0.6340(19) 0.4176(11) 0.3937(8) 0.091(6) Uani 1 1 d D U . . .
C54 C 0.7121(19) 0.4137(11) 0.4350(9) 0.099(7) Uani 1 1 d D U . . .
H54 H 0.719441 0.379121 0.458190 0.118 Uiso 1 1 calc R . . . .
C55 C 0.7766(19) 0.4658(10) 0.4379(7) 0.082(6) Uani 1 1 d D U . . .
H55 H 0.829324 0.464885 0.464835 0.098 Uiso 1 1 calc R . . . .
C56 C 0.559(2) 0.3568(14) 0.3871(11) 0.115(7) Uani 1 1 d . U . . .
C57 C 0.591(2) 0.3020(12) 0.3606(11) 0.128(9) Uani 1 1 d D U . . .
H57A H 0.584400 0.315343 0.326990 0.191 Uiso 1 1 calc GR . . . .
H57B H 0.553841 0.262056 0.361689 0.191 Uiso 1 1 calc GR . . . .
H57C H 0.657498 0.292536 0.375512 0.191 Uiso 1 1 calc GR . . . .
C58 C 0.540(3) 0.328(2) 0.4352(11) 0.214(17) Uani 1 1 d D U . . .
H58A H 0.505590 0.361286 0.449204 0.321 Uiso 1 1 calc GR . . . .
H58B H 0.600190 0.318689 0.458067 0.321 Uiso 1 1 calc GR . . . .
H58C H 0.503247 0.287312 0.428205 0.321 Uiso 1 1 calc GR . . . .
C59 C 0.4562(19) 0.3800(13) 0.3566(12) 0.116(8) Uani 1 1 d D U . . .
H59A H 0.453654 0.428678 0.354912 0.174 Uiso 1 1 calc GR . . . .
H59B H 0.408620 0.363630 0.372337 0.174 Uiso 1 1 calc GR . . . .
H59C H 0.444123 0.361600 0.323958 0.174 Uiso 1 1 calc GR . . . .
C60 C 0.7282(11) 0.6996(7) 0.4120(6) 0.036(4) Uani 1 1 d . . . . .
C61 C 0.7378(14) 0.6799(10) 0.4609(8) 0.063(6) Uani 1 1 d . . . . .
H61 H 0.777983 0.644016 0.474052 0.075 Uiso 1 1 calc R . . . .
C62 C 0.6880(15) 0.7137(9) 0.4894(6) 0.055(5) Uani 1 1 d . . . . .
H62 H 0.696216 0.701624 0.522200 0.066 Uiso 1 1 calc R . . . .
C63 C 0.6259(14) 0.7655(9) 0.4697(5) 0.050(5) Uani 1 1 d . . . . .
H63 H 0.592713 0.787789 0.489537 0.060 Uiso 1 1 calc R . . . .
C64 C 0.6115(13) 0.7851(8) 0.4208(6) 0.044(4) Uani 1 1 d . . . . .
C65 C 0.5559(12) 0.8359(7) 0.3900(6) 0.035(4) Uani 1 1 d . . . . .
C66 C 0.4533(12) 0.9180(8) 0.3587(6) 0.041(4) Uani 1 1 d D . . . .
C67 C 0.3869(13) 0.9658(8) 0.3477(5) 0.043(4) Uani 1 1 d D . . . .
H67 H 0.354201 0.978949 0.370851 0.052 Uiso 1 1 calc R . . . .
C68 C 0.3649(16) 0.9977(11) 0.3000(6) 0.065(6) Uani 1 1 d D . . . .
H68 H 0.322060 1.033680 0.291827 0.078 Uiso 1 1 calc R . . . .
C69 C 0.4109(13) 0.9715(8) 0.2686(6) 0.049(5) Uani 1 1 d D . . . .
H69 H 0.392883 0.989633 0.237115 0.059 Uiso 1 1 calc R . . . .
C70 C 0.4834(12) 0.9200(7) 0.2751(6) 0.048(5) Uani 1 1 d D . . . .
H70 H 0.513003 0.905656 0.251018 0.058 Uiso 1 1 calc R . . . .
C71 C 0.5035(12) 0.8939(7) 0.3241(5) 0.038(4) Uani 1 1 d D . . . .
C72 C 0.4513(14) 0.8878(8) 0.4461(6) 0.048(5) Uani 1 1 d . . . . .
H72A H 0.434765 0.935046 0.449571 0.057 Uiso 1 1 calc R . . . .
H72B H 0.500895 0.875250 0.474930 0.057 Uiso 1 1 calc R . . . .
C73 C 0.3623(14) 0.8429(9) 0.4430(5) 0.044(4) Uani 1 1 d . U . . .
C74 C 0.2760(15) 0.8677(9) 0.4324(7) 0.054(4) Uani 1 1 d . U . . .
H74 H 0.269195 0.914421 0.428030 0.064 Uiso 1 1 calc R . . . .
C75 C 0.1944(14) 0.8298(8) 0.4272(7) 0.052(4) Uani 1 1 d . U . . .
H75 H 0.134354 0.850164 0.418353 0.063 Uiso 1 1 calc R . . . .
C76 C 0.2037(15) 0.7586(8) 0.4355(7) 0.053(4) Uani 1 1 d . U . . .
C77 C 0.2883(17) 0.7342(9) 0.4470(9) 0.077(6) Uani 1 1 d . U . . .
H77 H 0.294693 0.687385 0.450948 0.092 Uiso 1 1 calc R . . . .
C78 C 0.3754(17) 0.7742(10) 0.4542(10) 0.079(6) Uani 1 1 d . U . . .
H78 H 0.435868 0.755115 0.465578 0.095 Uiso 1 1 calc R . . . .
C79 C 0.1130(15) 0.7154(8) 0.4316(7) 0.057(4) Uani 1 1 d . U . . .
C80 C 0.029(2) 0.7480(13) 0.3931(13) 0.125(10) Uani 1 1 d . U . . .
H80A H 0.039308 0.796163 0.391960 0.188 Uiso 1 1 calc GR . . . .
H80B H -0.029774 0.739515 0.402106 0.188 Uiso 1 1 calc GR . . . .
H80C H 0.025956 0.728637 0.361394 0.188 Uiso 1 1 calc GR . . . .
C81 C 0.128(2) 0.6443(11) 0.4133(14) 0.126(10) Uani 1 1 d . U . . .
H81A H 0.189621 0.641320 0.406689 0.188 Uiso 1 1 calc GR . . . .
H81B H 0.079220 0.635167 0.383647 0.188 Uiso 1 1 calc GR . . . .
H81C H 0.122883 0.611476 0.437860 0.188 Uiso 1 1 calc GR . . . .
C82 C 0.090(3) 0.7050(18) 0.4822(11) 0.142(12) Uani 1 1 d . U . . .
H82A H 0.108776 0.659982 0.493961 0.213 Uiso 1 1 calc GR . . . .
H82B H 0.022671 0.710701 0.478712 0.213 Uiso 1 1 calc GR . . . .
H82C H 0.124693 0.737768 0.505134 0.213 Uiso 1 1 calc GR . . . .
F1 F 0.3122(13) 0.9685(10) 0.1279(7) 0.151(8) Uani 1 1 d . . . . .
F2 F 0.3807(11) 0.8714(9) 0.1616(5) 0.108(5) Uani 1 1 d . . . . .
F3 F 0.2581(12) 0.8694(10) 0.0989(5) 0.134(7) Uani 1 1 d . . . . .
F4 F 0.1135(10) 0.7006(6) 0.0792(4) 0.083(4) Uani 1 1 d . . . . .
F5 F 0.2382(10) 0.6942(6) 0.1399(6) 0.094(4) Uani 1 1 d . . . . .
F6 F 0.1226(9) 0.6287(5) 0.1348(4) 0.071(3) Uani 1 1 d . . . . .
Fe1 Fe 0.6654(2) 0.78516(12) 0.32987(9) 0.0415(8) Uani 1 1 d . . . . .
N1 N 0.5674(11) 0.7293(6) 0.2855(5) 0.046(4) Uani 1 1 d . . . . .
N2 N 0.6705(11) 0.8215(7) 0.2674(5) 0.049(4) Uani 1 1 d . . . . .
N3 N 0.7671(11) 0.8526(6) 0.3518(5) 0.048(4) Uani 1 1 d . . . . .
N4 N 0.7584(10) 0.7123(6) 0.3342(4) 0.040(3) Uani 1 1 d . . . . .
N5 N 0.6648(10) 0.7495(7) 0.3931(4) 0.043(3) Uani 1 1 d . . . . .
N6 N 0.5680(11) 0.8448(6) 0.3469(5) 0.044(4) Uani 1 1 d . . . . .
N7 N 0.4933(11) 0.6972(7) 0.2085(5) 0.053(4) Uani 1 1 d . . . . .
N8 N 0.8696(10) 0.9249(6) 0.3313(5) 0.042(3) Uani 1 1 d . . . . .
N9 N 0.8330(12) 0.6205(7) 0.3752(5) 0.054(4) Uani 1 1 d . . . . .
N10 N 0.4880(11) 0.8800(6) 0.4017(5) 0.044(4) Uani 1 1 d . . . . .
O1 O 0.4934(12) 0.9485(6) 0.1070(4) 0.076(5) Uani 1 1 d . . . . .
O2 O 0.4456(11) 0.8368(7) 0.0775(5) 0.079(5) Uani 1 1 d . . . . .
O3 O 0.3614(18) 0.9371(10) 0.0370(6) 0.156(11) Uani 1 1 d . . . . .
O4 O 0.2812(11) 0.6418(7) 0.0489(6) 0.076(4) Uani 1 1 d . . . . .
O5 O 0.2893(11) 0.5561(6) 0.1127(5) 0.070(4) Uani 1 1 d . . . . .
O6 O 0.1465(11) 0.5657(8) 0.0445(5) 0.083(5) Uani 1 1 d . . . . .
S1 S 0.4183(4) 0.9072(2) 0.07920(16) 0.0584(14) Uani 1 1 d . . . . .
S2 S 0.2265(4) 0.5985(2) 0.07394(16) 0.0508(12) Uani 1 1 d . . . . .


_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
C1 C19 1.51(2) . ?
C1 N1 1.29(2) . ?
C1 N7 1.40(2) . ?
C1T F1 1.35(3) . ?
C1T F2 1.32(3) . ?
C1T F3 1.33(3) . ?
C1T S1 1.86(3) . ?
C2 C3 1.34(2) . ?
C2 C7 1.53(2) . ?
C2 N7 1.35(2) . ?
C2T F4 1.280(19) . ?
C2T F5 1.35(2) . ?
C2T F6 1.35(2) . ?
C2T S2 1.79(2) . ?
C3 C4 1.37(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.34(2) . ?
C6 C7 1.42(2) . ?
C7 N1 1.35(2) . ?
C8 C9 1.53(2) . ?
C8 N7 1.464(19) . ?
C9 C10 1.37(2) . ?
C9 C14 1.39(2) . ?
C10 C11 1.44(2) . ?
C11 C12 1.37(2) . ?
C12 C13 1.40(2) . ?
C12 C15 1.45(3) . ?
C13 C14 1.39(3) . ?
C15 C16 1.51(2) . ?
C15 C17 1.54(3) . ?
C15 C18 1.62(3) . ?
C19 C20 1.38(2) . ?
C19 N2 1.31(2) . ?
C20 C21 1.49(3) . ?
C21 C22 1.34(3) . ?
C22 C23 1.36(2) . ?
C23 C24 1.46(2) . ?
C23 N2 1.42(2) . ?
C24 N3 1.29(2) . ?
C24 N8 1.35(2) . ?
C25 C26 1.46(2) . ?
C25 C30 1.29(2) . ?
C25 N8 1.37(2) . ?
C26 C27 1.35(2) . ?
C27 C28 1.41(3) . ?
C28 C29 1.37(2) . ?
C29 C30 1.43(2) . ?
C30 N3 1.43(2) . ?
C31 C32 1.60(3) . ?
C31 N8 1.53(2) . ?
C32 C33 1.28(3) . ?
C32 C37 1.42(3) . ?
C33 C34 1.35(3) . ?
C34 C35 1.42(3) . ?
C35 C36 1.34(3) . ?
C35 C38 1.52(3) . ?
C36 C37 1.37(3) . ?
C38 C39 1.48(3) . ?
C38 C40 1.50(3) . ?
C38 C41 1.51(3) . ?
C42 C60 1.41(2) . ?
C42 N4 1.38(2) . ?
C42 N9 1.37(2) . ?
C43 C44 1.412(16) . ?
C43 C48 1.36(2) . ?
C43 N9 1.36(2) . ?
C44 C45 1.27(2) . ?
C45 C46 1.403(17) . ?
C46 C47 1.40(2) . ?
C47 C48 1.401(17) . ?
C48 N4 1.43(2) . ?
C49 C50 1.50(3) . ?
C49 N9 1.43(2) . ?
C50 C51 1.37(3) . ?
C50 C55 1.381(19) . ?
C51 C52 1.408(19) . ?
C52 C53 1.36(3) . ?
C53 C54 1.40(2) . ?
C53 C56 1.59(3) . ?
C54 C55 1.37(3) . ?
C56 C57 1.45(4) . ?
C56 C58 1.55(4) . ?
C56 C59 1.58(4) . ?
C60 C61 1.40(3) . ?
C60 N5 1.36(2) . ?
C61 C62 1.37(2) . ?
C62 C63 1.38(2) . ?
C63 C64 1.39(2) . ?
C64 C65 1.43(2) . ?
C64 N5 1.41(2) . ?
C65 N6 1.279(19) . ?
C65 N10 1.40(2) . ?
C66 C67 1.32(2) . ?
C66 C71 1.430(17) . ?
C66 N10 1.40(2) . ?
C67 C68 1.441(17) . ?
C68 C69 1.33(3) . ?
C69 C70 1.435(17) . ?
C70 C71 1.43(2) . ?
C71 N6 1.38(2) . ?
C72 C73 1.54(2) . ?
C72 N10 1.48(2) . ?
C73 C74 1.30(2) . ?
C73 C78 1.39(3) . ?
C74 C75 1.37(2) . ?
C75 C76 1.42(2) . ?
C76 C77 1.27(3) . ?
C76 C79 1.54(3) . ?
C77 C78 1.45(3) . ?
C79 C80 1.55(3) . ?
C79 C81 1.52(3) . ?
C79 C82 1.55(3) . ?
Fe1 N1 1.972(15) . ?
Fe1 N2 1.915(14) . ?
Fe1 N3 1.961(16) . ?
Fe1 N4 1.946(13) . ?
Fe1 N5 1.912(13) . ?
Fe1 N6 1.979(15) . ?
O1 S1 1.422(13) . ?
O2 S1 1.443(15) . ?
O3 S1 1.394(16) . ?
O4 S2 1.456(14) . ?
O5 S2 1.488(14) . ?
O6 S2 1.399(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C19 116.4(14) . . ?
N1 C1 N7 113.9(15) . . ?
N7 C1 C19 129.6(14) . . ?
F1 C1T S1 106(2) . . ?
F2 C1T F1 115(2) . . ?
F2 C1T F3 109(2) . . ?
F2 C1T S1 109(2) . . ?
F3 C1T F1 109(2) . . ?
F3 C1T S1 108.7(17) . . ?
C3 C2 C7 119.6(16) . . ?
C3 C2 N7 136.0(17) . . ?
N7 C2 C7 104.4(15) . . ?
F4 C2T F5 109.9(14) . . ?
F4 C2T F6 104.8(15) . . ?
F4 C2T S2 116.0(15) . . ?
F5 C2T F6 100.9(16) . . ?
F5 C2T S2 112.4(13) . . ?
F6 C2T S2 111.5(11) . . ?
C2 C3 C4 121.0(17) . . ?
C3 C4 C5 121.2(16) . . ?
C6 C5 C4 121.6(17) . . ?
C5 C6 C7 121.3(17) . . ?
C6 C7 C2 115.2(16) . . ?
N1 C7 C2 106.6(14) . . ?
N1 C7 C6 138.1(16) . . ?
N7 C8 C9 111.5(13) . . ?
C10 C9 C8 120.8(14) . . ?
C10 C9 C14 118.9(17) . . ?
C14 C9 C8 120.2(15) . . ?
C9 C10 C11 119.7(16) . . ?
C12 C11 C10 122.2(15) . . ?
C11 C12 C13 115.7(17) . . ?
C11 C12 C15 126.1(16) . . ?
C13 C12 C15 118.2(16) . . ?
C14 C13 C12 123.2(16) . . ?
C9 C14 C13 119.8(16) . . ?
C12 C15 C16 114.8(19) . . ?
C12 C15 C17 114.4(16) . . ?
C12 C15 C18 111.7(15) . . ?
C16 C15 C17 106.5(15) . . ?
C16 C15 C18 104.0(14) . . ?
C17 C15 C18 104.5(17) . . ?
C20 C19 C1 127.0(15) . . ?
N2 C19 C1 107.2(14) . . ?
N2 C19 C20 125.7(18) . . ?
C19 C20 C21 114.4(16) . . ?
C22 C21 C20 117.8(15) . . ?
C21 C22 C23 125.1(18) . . ?
C22 C23 C24 136.1(19) . . ?
C22 C23 N2 116.9(16) . . ?
N2 C23 C24 107.0(14) . . ?
N3 C24 C23 119.1(17) . . ?
N3 C24 N8 115.2(15) . . ?
N8 C24 C23 125.6(15) . . ?
C30 C25 C26 122.4(16) . . ?
C30 C25 N8 110.3(14) . . ?
N8 C25 C26 127.3(16) . . ?
C27 C26 C25 114.2(17) . . ?
C26 C27 C28 124.2(17) . . ?
C29 C28 C27 119.3(18) . . ?
C28 C29 C30 116.8(17) . . ?
C25 C30 C29 123.0(16) . . ?
C25 C30 N3 108.8(14) . . ?
N3 C30 C29 128.1(16) . . ?
N8 C31 C32 110.5(13) . . ?
C33 C32 C31 123.6(17) . . ?
C33 C32 C37 119.0(19) . . ?
C37 C32 C31 117.1(17) . . ?
C32 C33 C34 125.7(19) . . ?
C33 C34 C35 117.7(17) . . ?
C34 C35 C38 120.9(18) . . ?
C36 C35 C34 115.7(19) . . ?
C36 C35 C38 123.1(19) . . ?
C35 C36 C37 126(2) . . ?
C36 C37 C32 115(2) . . ?
C39 C38 C35 109.6(16) . . ?
C39 C38 C40 109(2) . . ?
C39 C38 C41 107.1(17) . . ?
C40 C38 C35 111.3(18) . . ?
C40 C38 C41 106.1(19) . . ?
C41 C38 C35 113.8(19) . . ?
N4 C42 C60 114.5(14) . . ?
N9 C42 C60 134.0(15) . . ?
N9 C42 N4 111.4(14) . . ?
C48 C43 C44 119.1(15) . . ?
C48 C43 N9 109.5(13) . . ?
N9 C43 C44 131.3(15) . . ?
C45 C44 C43 118.2(16) . . ?
C44 C45 C46 124.7(17) . . ?
C47 C46 C45 119.4(15) . . ?
C48 C47 C46 114.6(13) . . ?
C43 C48 C47 123.6(15) . . ?
C43 C48 N4 108.5(12) . . ?
C47 C48 N4 127.6(15) . . ?
N9 C49 C50 110.4(14) . . ?
C51 C50 C49 124.6(14) . . ?
C51 C50 C55 113.2(18) . . ?
C55 C50 C49 121.1(19) . . ?
C50 C51 C52 124.4(17) . . ?
C53 C52 C51 116.8(19) . . ?
C52 C53 C54 124(2) . . ?
C52 C53 C56 120(2) . . ?
C54 C53 C56 116(2) . . ?
C55 C54 C53 114(2) . . ?
C54 C55 C50 128(2) . . ?
C57 C56 C53 109(3) . . ?
C57 C56 C58 109(2) . . ?
C57 C56 C59 108(2) . . ?
C58 C56 C53 116(2) . . ?
C58 C56 C59 104(3) . . ?
C59 C56 C53 111(2) . . ?
C61 C60 C42 130.1(15) . . ?
N5 C60 C42 111.4(14) . . ?
N5 C60 C61 118.5(14) . . ?
C62 C61 C60 120.0(16) . . ?
C61 C62 C63 120.3(16) . . ?
C62 C63 C64 121.6(16) . . ?
C63 C64 C65 135.5(16) . . ?
C63 C64 N5 116.1(15) . . ?
N5 C64 C65 108.4(13) . . ?
N6 C65 C64 118.7(15) . . ?
N6 C65 N10 113.8(13) . . ?
N10 C65 C64 127.5(14) . . ?
C67 C66 C71 122.5(15) . . ?
C67 C66 N10 131.5(14) . . ?
N10 C66 C71 105.9(13) . . ?
C66 C67 C68 120.4(18) . . ?
C69 C68 C67 114.6(19) . . ?
C68 C69 C70 131.0(16) . . ?
C71 C70 C69 110.1(14) . . ?
C70 C71 C66 121.2(14) . . ?
N6 C71 C66 108.3(13) . . ?
N6 C71 C70 130.5(13) . . ?
N10 C72 C73 111.1(12) . . ?
C74 C73 C72 122.3(16) . . ?
C74 C73 C78 119.0(18) . . ?
C78 C73 C72 118.6(18) . . ?
C73 C74 C75 124.7(17) . . ?
C74 C75 C76 118.3(17) . . ?
C75 C76 C79 119.1(17) . . ?
C77 C76 C75 117.2(18) . . ?
C77 C76 C79 123.6(16) . . ?
C76 C77 C78 124.9(18) . . ?
C73 C78 C77 115.5(19) . . ?
C76 C79 C80 108.9(17) . . ?
C76 C79 C82 112.3(18) . . ?
C80 C79 C82 113(2) . . ?
C81 C79 C76 110.1(18) . . ?
C81 C79 C80 107(2) . . ?
C81 C79 C82 105(2) . . ?
N1 Fe1 N6 92.5(5) . . ?
N2 Fe1 N1 79.2(6) . . ?
N2 Fe1 N3 80.7(6) . . ?
N2 Fe1 N4 98.6(6) . . ?
N2 Fe1 N6 101.0(6) . . ?
N3 Fe1 N1 159.9(6) . . ?
N3 Fe1 N6 92.5(5) . . ?
N4 Fe1 N1 90.2(6) . . ?
N4 Fe1 N3 91.7(6) . . ?
N4 Fe1 N6 160.3(6) . . ?
N5 Fe1 N1 102.4(6) . . ?
N5 Fe1 N2 178.1(7) . . ?
N5 Fe1 N3 97.6(6) . . ?
N5 Fe1 N4 80.5(6) . . ?
N5 Fe1 N6 79.9(6) . . ?
C1 N1 C7 108.1(14) . . ?
C1 N1 Fe1 115.0(12) . . ?
C7 N1 Fe1 136.0(12) . . ?
C19 N2 C23 120.0(15) . . ?
C19 N2 Fe1 121.9(13) . . ?
C23 N2 Fe1 118.0(10) . . ?
C24 N3 C30 102.6(15) . . ?
C24 N3 Fe1 114.9(12) . . ?
C30 N3 Fe1 142.2(11) . . ?
C42 N4 C48 103.8(12) . . ?
C42 N4 Fe1 114.5(11) . . ?
C48 N4 Fe1 141.1(10) . . ?
C60 N5 C64 123.4(13) . . ?
C60 N5 Fe1 118.1(11) . . ?
C64 N5 Fe1 117.4(10) . . ?
C65 N6 C71 107.5(14) . . ?
C65 N6 Fe1 114.9(11) . . ?
C71 N6 Fe1 137.6(10) . . ?
C1 N7 C8 128.0(15) . . ?
C2 N7 C1 106.9(14) . . ?
C2 N7 C8 124.4(14) . . ?
C24 N8 C25 102.8(13) . . ?
C24 N8 C31 131.4(14) . . ?
C25 N8 C31 124.0(14) . . ?
C42 N9 C49 126.5(15) . . ?
C43 N9 C42 106.7(13) . . ?
C43 N9 C49 126.4(15) . . ?
C65 N10 C72 132.6(13) . . ?
C66 N10 C65 104.4(12) . . ?
C66 N10 C72 122.9(14) . . ?
O1 S1 C1T 100.8(10) . . ?
O1 S1 O2 112.9(9) . . ?
O2 S1 C1T 101.8(12) . . ?
O3 S1 C1T 102.9(15) . . ?
O3 S1 O1 115.7(8) . . ?
O3 S1 O2 119.0(11) . . ?
O4 S2 C2T 102.0(8) . . ?
O4 S2 O5 112.2(9) . . ?
O5 S2 C2T 105.5(8) . . ?
O6 S2 C2T 102.1(9) . . ?
O6 S2 O4 116.8(10) . . ?
O6 S2 O5 115.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb193
_database_code_depnum_ccdc_archive 'CCDC 1935031'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H114 Fe N10, 2(C F3 O3 S), 3(C2 H6 O)'
_chemical_formula_sum            'C106 H132 F6 Fe N10 O9 S2'
_chemical_formula_weight         1924.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2071(2)
_cell_length_b                   15.9757(2)
_cell_length_c                   25.0471(3)
_cell_angle_alpha                85.3170(10)
_cell_angle_beta                 89.5340(10)
_cell_angle_gamma                64.2240(10)
_cell_volume                     5099.80(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    392882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.61
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            288727
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.166
_diffrn_reflns_theta_min         3.083
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16804
_reflns_number_total             20099
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.125
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         19465
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.1378
_refine_ls_restrained_S_all      2.035
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4312
_refine_ls_wR_factor_ref         0.4349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 O1E, C1E, C2E, F3, C1T, F2, F1, O3, S1, O2, O1, C4E, C3E, O2E, F4, C2T, F5,
 F6, O4, S2, O6, O5, C5E, C6E, O3E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O1E \\sim C1E \\sim C2E \\sim F3 \\sim C1T \\sim F2 \\sim F1 \\sim O3 \\sim S1
\\sim O2 \\sim O1 \\sim C4E \\sim C3E \\sim O2E \\sim F4 \\sim C2T \\sim F5
\\sim F6 \\sim O4 \\sim S2 \\sim O6 \\sim O5 \\sim C5E \\sim C6E \\sim O3E:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C57(H57A,H57B), C35(H35A,H35B), C84(H84A,H84B), C3E(H3EA,H3EB),
 C1E(H1EA,H1EB), C5E(H5EA,H5EB)
4.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C12(H12), C33(H33), C55(H55), C82(H82), C10(H10), C41(H41),
 C86(H86), C5(H5), C39(H39), C3(H3), C90(H90), C6(H6), C73(H73), C14(H14),
 C37(H37), C81(H81), C75(H75), C88(H88), C4(H4), C25(H25), C52(H52), C24(H24),
 C61(H61), C74(H74), C53(H53), C59(H59), C31(H31), C30(H30), C32(H32), C26(H26),
  C80(H80), C54(H54), C79(H79)
4.c Tetrahedral OH refined with riding coordinates:
 O2E(H2E), O1E(H1E), O3E(H3E)
4.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C96(H96A,H96B,H96C), C17(H17A,H17B,H17C), C69(H69A,H69B,
 H69C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C98(H98A,H98B,H98C), C22(H22A,
 H22B,H22C), C18(H18A,H18B,H18C), C97(H97A,H97B,H97C), C48(H48A,H48B,H48C),
 C21(H21A,H21B,H21C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C65(H65A,H65B,H65C), C45(H45A,H45B,H45C), C70(H70A,
 H70B,H70C), C67(H67A,H67B,H67C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C49(H49A,H49B,H49C), C93(H93A,H93B,H93C), C4E(H4EA,H4EB,H4EC), C2E(H2EA,H2EB,
 H2EC), C6E(H6EA,H6EB,H6EC)
;
_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 0.85219(5) 0.50074(4) 0.74911(3) 0.0343(3) Uani 1 1 d . . . . .
S2 S 0.34869(19) 0.61124(16) 0.62819(8) 0.0827(6) Uani 1 1 d . U . . .
N2 N 0.7222(3) 0.4941(3) 0.75154(15) 0.0398(9) Uani 1 1 d . . . . .
N6 N 0.8666(4) 0.5233(3) 0.82434(16) 0.0417(9) Uani 1 1 d . . . . .
N3 N 0.9016(3) 0.3653(3) 0.76701(16) 0.0398(9) Uani 1 1 d . . . . .
N4 N 0.8830(3) 0.4795(3) 0.67367(16) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.7570(3) 0.6339(3) 0.73129(15) 0.0378(8) Uani 1 1 d . . . . .
N9 N 0.9972(4) 0.4497(3) 0.60793(19) 0.0498(11) Uani 1 1 d . . . . .
N7 N 0.5933(3) 0.7411(3) 0.71341(18) 0.0457(10) Uani 1 1 d . . . . .
N8 N 0.8657(4) 0.2433(3) 0.78233(18) 0.0509(11) Uani 1 1 d . . . . .
N5 N 0.9846(3) 0.5054(3) 0.74661(18) 0.0420(9) Uani 1 1 d . . . . .
N10 N 0.9547(4) 0.5568(3) 0.8854(2) 0.0550(12) Uani 1 1 d . . . . .
F5 F 0.3443(5) 0.4626(4) 0.5970(2) 0.1052(16) Uani 1 1 d . U . . .
C23 C 0.6317(4) 0.5721(4) 0.7408(2) 0.0430(11) Uani 1 1 d . . . . .
C50 C 0.9761(4) 0.4737(3) 0.6595(2) 0.0452(11) Uani 1 1 d . . . . .
C1 C 0.6573(4) 0.6499(3) 0.72763(19) 0.0418(10) Uani 1 1 d . . . . .
C28 C 0.8266(4) 0.3380(4) 0.7720(2) 0.0449(11) Uani 1 1 d . . . . .
C56 C 0.8420(4) 0.4595(3) 0.6296(2) 0.0448(11) Uani 1 1 d . . . . .
C34 C 0.9939(4) 0.2864(3) 0.7744(2) 0.0432(11) Uani 1 1 d . . . . .
C63 C 1.1564(5) 0.2664(4) 0.5925(2) 0.0511(12) Uani 1 1 d . . . . .
H63 H 1.103085 0.275060 0.617527 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7606(4) 0.7177(3) 0.71921(19) 0.0417(10) Uani 1 1 d . . . . .
C77 C 0.9507(4) 0.5353(3) 0.8351(2) 0.0467(12) Uani 1 1 d . . . . .
C85 C 0.9873(5) 0.6768(4) 0.9294(2) 0.0527(13) Uani 1 1 d . . . . .
C27 C 0.7194(5) 0.4103(4) 0.7645(2) 0.0464(11) Uani 1 1 d . . . . .
C72 C 1.0374(4) 0.4897(3) 0.7003(2) 0.0463(11) Uani 1 1 d . . . . .
O4 O 0.3289(5) 0.5831(5) 0.6804(2) 0.0919(17) Uani 1 1 d . U . . .
C2 C 0.6564(4) 0.7861(3) 0.7076(2) 0.0471(11) Uani 1 1 d . . . . .
F6 F 0.4361(5) 0.5129(5) 0.5470(2) 0.1077(17) Uani 1 1 d . U . . .
C29 C 0.9710(5) 0.2093(4) 0.7842(2) 0.0501(12) Uani 1 1 d . . . . .
C83 C 0.8090(5) 0.5373(4) 0.8700(2) 0.0480(12) Uani 1 1 d . . . . .
C12 C 0.2764(4) 0.8546(4) 0.8310(3) 0.0522(13) Uani 1 1 d . . . . .
H12 H 0.229875 0.871004 0.859932 0.063 Uiso 1 1 calc R . . . .
F4 F 0.4980(4) 0.4393(5) 0.6246(2) 0.1123(18) Uani 1 1 d . U . . .
C51 C 0.9132(5) 0.4398(4) 0.5888(2) 0.0495(12) Uani 1 1 d . . . . .
C78 C 0.8640(5) 0.5588(4) 0.9094(2) 0.0537(14) Uani 1 1 d . . . . .
C33 C 1.0989(5) 0.2732(4) 0.7759(2) 0.0508(12) Uani 1 1 d . . . . .
H33 H 1.115548 0.324666 0.769811 0.061 Uiso 1 1 calc R . . . .
C55 C 0.7436(5) 0.4588(4) 0.6203(2) 0.0521(13) Uani 1 1 d . . . . .
H55 H 0.693008 0.472623 0.647354 0.063 Uiso 1 1 calc R . . . .
C82 C 0.7165(5) 0.5326(4) 0.8820(2) 0.0522(13) Uani 1 1 d . . . . .
H82 H 0.679158 0.517837 0.855959 0.063 Uiso 1 1 calc R . . . .
C76 C 1.0255(4) 0.5217(3) 0.7913(2) 0.0488(12) Uani 1 1 d . . . . .
C10 C 0.4394(4) 0.8335(4) 0.7935(2) 0.0516(13) Uani 1 1 d . . . . .
H10 H 0.505514 0.834633 0.796062 0.062 Uiso 1 1 calc R . . . .
C58 C 1.1647(4) 0.3426(4) 0.5680(2) 0.0488(12) Uani 1 1 d . . . . .
C41 C 0.6521(5) 0.1866(4) 0.7472(3) 0.0560(14) Uani 1 1 d . . . . .
H41 H 0.618349 0.199830 0.780477 0.067 Uiso 1 1 calc R . . . .
C87 C 1.0019(5) 0.7832(4) 0.9872(2) 0.0503(12) Uani 1 1 d . . . . .
C9 C 0.4111(4) 0.8076(4) 0.7475(2) 0.0479(12) Uani 1 1 d . . . . .
C86 C 1.0370(5) 0.6938(4) 0.9708(2) 0.0530(13) Uani 1 1 d . . . . .
H86 H 1.096153 0.643937 0.988471 0.064 Uiso 1 1 calc R . . . .
C36 C 0.7538(5) 0.1763(4) 0.7434(2) 0.0517(13) Uani 1 1 d . . . . .
C38 C 0.7560(5) 0.1410(4) 0.6513(2) 0.0515(12) Uani 1 1 d . . . . .
C89 C 0.8654(5) 0.8390(4) 0.9178(2) 0.0496(12) Uani 1 1 d . . . . .
C5 C 0.8215(5) 0.8335(4) 0.7024(3) 0.0555(14) Uani 1 1 d . . . . .
H5 H 0.876419 0.852406 0.700200 0.067 Uiso 1 1 calc R . . . .
C13 C 0.2455(5) 0.8283(4) 0.7854(3) 0.0562(14) Uani 1 1 d . . . . .
C39 C 0.6519(5) 0.1550(4) 0.6563(2) 0.0520(13) Uani 1 1 d . . . . .
H39 H 0.616367 0.148337 0.626117 0.062 Uiso 1 1 calc R . . . .
O5 O 0.2611(6) 0.6631(5) 0.5936(3) 0.107(2) Uani 1 1 d . U . . .
C3 C 0.6346(5) 0.8793(4) 0.6933(2) 0.0567(14) Uani 1 1 d . . . . .
H3 H 0.565062 0.925384 0.685523 0.068 Uiso 1 1 calc R . . . .
C19 C 0.1397(5) 0.8259(4) 0.7788(3) 0.0610(15) Uani 1 1 d . . . . .
C8 C 0.4811(4) 0.7827(4) 0.6992(2) 0.0508(12) Uani 1 1 d . . . . .
H8A H 0.466381 0.738373 0.679343 0.061 Uiso 1 1 calc R . . . .
H8B H 0.463301 0.839948 0.674884 0.061 Uiso 1 1 calc R . . . .
C90 C 0.9028(5) 0.7498(4) 0.9032(2) 0.0502(12) Uani 1 1 d . . . . .
H90 H 0.869456 0.737715 0.874056 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3716(4) 0.8583(4) 0.8369(2) 0.0542(13) Uani 1 1 d . . . . .
C6 C 0.8444(4) 0.7412(4) 0.7164(2) 0.0471(11) Uani 1 1 d . . . . .
H6 H 0.914248 0.695536 0.723929 0.057 Uiso 1 1 calc R . . . .
C42 C 0.8121(5) 0.1136(4) 0.5988(3) 0.0594(14) Uani 1 1 d . . . . .
C73 C 1.1350(5) 0.4888(4) 0.6976(3) 0.0590(14) Uani 1 1 d . . . . .
H73 H 1.172377 0.477471 0.665270 0.071 Uiso 1 1 calc R . . . .
C14 C 0.3147(4) 0.8045(4) 0.7420(2) 0.0509(12) Uani 1 1 d . . . . .
H14 H 0.295980 0.786862 0.709883 0.061 Uiso 1 1 calc R . . . .
C40 C 0.5986(5) 0.1782(4) 0.7039(3) 0.0559(14) Uani 1 1 d . . . . .
C37 C 0.8065(5) 0.1525(4) 0.6961(2) 0.0557(14) Uani 1 1 d . . . . .
H37 H 0.876898 0.143862 0.694010 0.067 Uiso 1 1 calc R . . . .
C57 C 1.0858(5) 0.4427(4) 0.5746(3) 0.0576(14) Uani 1 1 d . . . . .
H57A H 1.122049 0.475395 0.590986 0.069 Uiso 1 1 calc R . . . .
H57B H 1.058404 0.474936 0.538755 0.069 Uiso 1 1 calc R . . . .
C81 C 0.6797(6) 0.5504(5) 0.9335(2) 0.0651(16) Uani 1 1 d . . . . .
H81 H 0.616277 0.547560 0.943205 0.078 Uiso 1 1 calc R . . . .
C62 C 1.2260(5) 0.1752(4) 0.5811(2) 0.0569(14) Uani 1 1 d . . . . .
C75 C 1.1220(5) 0.5217(4) 0.7906(3) 0.0622(17) Uani 1 1 d . . . . .
H75 H 1.150689 0.532843 0.821833 0.075 Uiso 1 1 calc R . . . .
C88 C 0.9182(5) 0.8531(4) 0.9598(2) 0.0538(13) Uani 1 1 d . . . . .
H88 H 0.894876 0.914735 0.970049 0.065 Uiso 1 1 calc R . . . .
C95 C 0.7703(5) 0.9206(4) 0.8912(3) 0.0572(14) Uani 1 1 d . . . . .
C4 C 0.7159(5) 0.9010(4) 0.6910(3) 0.0586(15) Uani 1 1 d . . . . .
H4 H 0.702636 0.964009 0.681476 0.070 Uiso 1 1 calc R . . . .
O6 O 0.4318(7) 0.6418(6) 0.6263(3) 0.116(2) Uani 1 1 d . U . . .
C25 C 0.5333(5) 0.4830(5) 0.7594(3) 0.0655(17) Uani 1 1 d . . . . .
H25 H 0.468371 0.479508 0.762238 0.079 Uiso 1 1 calc R . . . .
C52 C 0.8938(6) 0.4153(4) 0.5386(2) 0.0651(18) Uani 1 1 d . . . . .
H52 H 0.943930 0.399667 0.511272 0.078 Uiso 1 1 calc R . . . .
C35 C 0.8076(6) 0.1865(4) 0.7923(2) 0.0575(14) Uani 1 1 d . . . . .
H35A H 0.754335 0.215042 0.819312 0.069 Uiso 1 1 calc R . . . .
H35B H 0.856823 0.123520 0.807784 0.069 Uiso 1 1 calc R . . . .
C24 C 0.5366(5) 0.5692(4) 0.7445(3) 0.0562(13) Uani 1 1 d . . . . .
H24 H 0.473678 0.624477 0.737085 0.067 Uiso 1 1 calc R . . . .
C61 C 1.3078(6) 0.1689(5) 0.5457(3) 0.0685(18) Uani 1 1 d . . . . .
H61 H 1.359758 0.108649 0.539308 0.082 Uiso 1 1 calc R . . . .
C74 C 1.1773(5) 0.5051(5) 0.7436(3) 0.0676(18) Uani 1 1 d . . . . .
H74 H 1.244232 0.504884 0.742738 0.081 Uiso 1 1 calc R . . . .
C46 C 0.4853(6) 0.1937(5) 0.7098(3) 0.0653(16) Uani 1 1 d . . . . .
C53 C 0.7974(6) 0.4154(5) 0.5315(2) 0.0645(16) Uani 1 1 d . . . . .
H53 H 0.780708 0.399836 0.498179 0.077 Uiso 1 1 calc R . . . .
C59 C 1.2442(5) 0.3328(5) 0.5328(2) 0.0597(15) Uani 1 1 d . . . . .
H59 H 1.250043 0.386452 0.517000 0.072 Uiso 1 1 calc R . . . .
C91 C 1.0606(6) 0.8032(5) 1.0330(3) 0.0686(17) Uani 1 1 d . . . . .
C31 C 1.1529(6) 0.1065(4) 0.7932(3) 0.0674(18) Uani 1 1 d . . . . .
H31 H 1.208386 0.045416 0.798126 0.081 Uiso 1 1 calc R . . . .
C30 C 1.0529(6) 0.1177(4) 0.7930(3) 0.0618(16) Uani 1 1 d . . . . .
H30 H 1.037791 0.065290 0.798504 0.074 Uiso 1 1 calc R . . . .
C32 C 1.1763(6) 0.1840(4) 0.7863(3) 0.0710(19) Uani 1 1 d . . . . .
H32 H 1.247114 0.174236 0.788944 0.085 Uiso 1 1 calc R . . . .
C26 C 0.6271(5) 0.4035(4) 0.7699(3) 0.0595(15) Uani 1 1 d . . . . .
H26 H 0.626975 0.345182 0.780724 0.071 Uiso 1 1 calc R . . . .
C80 C 0.7372(7) 0.5727(5) 0.9715(2) 0.075(2) Uani 1 1 d . . . . .
H80 H 0.710677 0.584192 1.006411 0.090 Uiso 1 1 calc R . . . .
C54 C 0.7248(6) 0.4373(5) 0.5710(3) 0.0661(16) Uani 1 1 d . . . . .
H54 H 0.659125 0.437529 0.563732 0.079 Uiso 1 1 calc R . . . .
C47 C 0.4830(6) 0.1201(5) 0.7541(3) 0.0732(18) Uani 1 1 d . . . . .
H47A H 0.535547 0.057900 0.746906 0.110 Uiso 1 1 calc GR . . . .
H47B H 0.413489 0.121146 0.754086 0.110 Uiso 1 1 calc GR . . . .
H47C H 0.498362 0.135153 0.789188 0.110 Uiso 1 1 calc GR . . . .
C15 C 0.4062(5) 0.8874(5) 0.8865(3) 0.0617(15) Uani 1 1 d . . . . .
C96 C 0.7260(6) 0.8925(5) 0.8440(3) 0.0735(19) Uani 1 1 d . . . . .
H96A H 0.780949 0.865315 0.818100 0.110 Uiso 1 1 calc GR . . . .
H96B H 0.667879 0.947785 0.826591 0.110 Uiso 1 1 calc GR . . . .
H96C H 0.700957 0.846516 0.856978 0.110 Uiso 1 1 calc GR . . . .
C79 C 0.8254(7) 0.5782(5) 0.9607(2) 0.0686(19) Uani 1 1 d . . . . .
H79 H 0.861271 0.594721 0.986667 0.082 Uiso 1 1 calc R . . . .
C17 C 0.5077(6) 0.8078(5) 0.9107(3) 0.0690(17) Uani 1 1 d . . . . .
H17A H 0.495757 0.752725 0.920911 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.529751 0.827439 0.942492 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.562539 0.792352 0.884165 0.103 Uiso 1 1 calc GR . . . .
C84 C 1.0295(6) 0.5763(4) 0.9147(3) 0.072(2) Uani 1 1 d . . . . .
H84A H 1.091983 0.562434 0.892810 0.087 Uiso 1 1 calc R . . . .
H84B H 1.051929 0.534012 0.948066 0.087 Uiso 1 1 calc R . . . .
C68 C 1.2159(5) 0.0903(4) 0.6070(3) 0.0645(16) Uani 1 1 d . . . . .
C69 C 1.1313(7) 0.1138(5) 0.6475(3) 0.077(2) Uani 1 1 d . . . . .
H69A H 1.143356 0.149173 0.674688 0.115 Uiso 1 1 calc GR . . . .
H69B H 1.132290 0.056115 0.664757 0.115 Uiso 1 1 calc GR . . . .
H69C H 1.063102 0.151507 0.629474 0.115 Uiso 1 1 calc GR . . . .
C20 C 0.0781(5) 0.8939(5) 0.7311(3) 0.0686(17) Uani 1 1 d . . . . .
H20A H 0.078405 0.954539 0.734290 0.103 Uiso 1 1 calc GR . . . .
H20B H 0.005817 0.901498 0.731005 0.103 Uiso 1 1 calc GR . . . .
H20C H 0.110611 0.869249 0.697693 0.103 Uiso 1 1 calc GR . . . .
C16 C 0.4244(6) 0.9734(5) 0.8726(3) 0.0696(17) Uani 1 1 d . . . . .
H16A H 0.485929 0.957067 0.850319 0.104 Uiso 1 1 calc GR . . . .
H16B H 0.436046 0.997003 0.905594 0.104 Uiso 1 1 calc GR . . . .
H16C H 0.362987 1.021689 0.852824 0.104 Uiso 1 1 calc GR . . . .
C60 C 1.3154(6) 0.2440(5) 0.5206(3) 0.073(2) Uani 1 1 d . . . . .
C98 C 0.7948(6) 1.0018(5) 0.8720(4) 0.086(3) Uani 1 1 d . . . . .
H98A H 0.817582 1.023475 0.902661 0.129 Uiso 1 1 calc GR . . . .
H98B H 0.731926 1.052890 0.855007 0.129 Uiso 1 1 calc GR . . . .
H98C H 0.850562 0.981169 0.845996 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.0747(5) 0.8544(5) 0.8292(4) 0.0723(19) Uani 1 1 d . . . . .
H22A H 0.112702 0.811010 0.859976 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.007450 0.852508 0.823736 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.062589 0.917774 0.835965 0.108 Uiso 1 1 calc GR . . . .
C18 C 0.3212(6) 0.9137(7) 0.9301(3) 0.083(2) Uani 1 1 d . . . . .
H18A H 0.300510 0.862870 0.937245 0.124 Uiso 1 1 calc GR . . . .
H18B H 0.259975 0.970920 0.917252 0.124 Uiso 1 1 calc GR . . . .
H18C H 0.349673 0.923856 0.963165 0.124 Uiso 1 1 calc GR . . . .
C97 C 0.6831(6) 0.9571(5) 0.9326(3) 0.0734(18) Uani 1 1 d . . . . .
H97A H 0.666600 0.906183 0.946809 0.110 Uiso 1 1 calc GR . . . .
H97B H 0.620410 1.007728 0.915229 0.110 Uiso 1 1 calc GR . . . .
H97C H 0.707330 0.980419 0.962033 0.110 Uiso 1 1 calc GR . . . .
C48 C 0.4388(7) 0.1825(7) 0.6579(4) 0.088(2) Uani 1 1 d . . . . .
H48A H 0.449518 0.221765 0.628640 0.131 Uiso 1 1 calc GR . . . .
H48B H 0.363789 0.201483 0.661800 0.131 Uiso 1 1 calc GR . . . .
H48C H 0.473294 0.117076 0.649902 0.131 Uiso 1 1 calc GR . . . .
C21 C 0.1527(7) 0.7277(5) 0.7689(4) 0.079(2) Uani 1 1 d . . . . .
H21A H 0.190742 0.708490 0.735908 0.119 Uiso 1 1 calc GR . . . .
H21B H 0.083638 0.728543 0.765427 0.119 Uiso 1 1 calc GR . . . .
H21C H 0.192010 0.683551 0.799172 0.119 Uiso 1 1 calc GR . . . .
C64 C 1.4095(7) 0.2390(6) 0.4831(3) 0.085(2) Uani 1 1 d . . . . .
C66 C 1.3587(8) 0.2828(7) 0.4282(3) 0.090(2) Uani 1 1 d . . . . .
H66A H 1.286759 0.329426 0.432519 0.135 Uiso 1 1 calc GR . . . .
H66B H 1.358038 0.234211 0.406878 0.135 Uiso 1 1 calc GR . . . .
H66C H 1.398572 0.312864 0.409819 0.135 Uiso 1 1 calc GR . . . .
C71 C 1.3202(8) 0.0235(6) 0.6363(5) 0.102(3) Uani 1 1 d . . . . .
H71A H 1.377665 0.009903 0.611453 0.153 Uiso 1 1 calc GR . . . .
H71B H 1.316930 -0.034742 0.649246 0.153 Uiso 1 1 calc GR . . . .
H71C H 1.332111 0.052861 0.666730 0.153 Uiso 1 1 calc GR . . . .
C2T C 0.4088(7) 0.5038(7) 0.5977(3) 0.0828(19) Uani 1 1 d . U . . .
C43 C 0.7520(8) 0.0890(8) 0.5592(4) 0.100(3) Uani 1 1 d . . . . .
H43A H 0.744612 0.033301 0.573625 0.151 Uiso 1 1 calc GR . . . .
H43B H 0.789484 0.076345 0.525580 0.151 Uiso 1 1 calc GR . . . .
H43C H 0.682564 0.141075 0.552463 0.151 Uiso 1 1 calc GR . . . .
C44 C 0.8375(8) 0.1923(6) 0.5753(4) 0.087(2) Uani 1 1 d . . . . .
H44A H 0.775191 0.241534 0.556788 0.131 Uiso 1 1 calc GR . . . .
H44B H 0.893903 0.167908 0.549883 0.131 Uiso 1 1 calc GR . . . .
H44C H 0.859895 0.218008 0.604275 0.131 Uiso 1 1 calc GR . . . .
C65 C 1.4865(7) 0.1423(7) 0.4808(5) 0.099(3) Uani 1 1 d . . . . .
H65A H 1.513386 0.114702 0.517143 0.148 Uiso 1 1 calc GR . . . .
H65B H 1.544377 0.140415 0.458601 0.148 Uiso 1 1 calc GR . . . .
H65C H 1.453599 0.106881 0.465283 0.148 Uiso 1 1 calc GR . . . .
C45 C 0.9209(8) 0.0231(6) 0.6120(4) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.968304 0.040373 0.631647 0.131 Uiso 1 1 calc GR . . . .
H45B H 0.952621 -0.001969 0.578516 0.131 Uiso 1 1 calc GR . . . .
H45C H 0.908131 -0.024342 0.634020 0.131 Uiso 1 1 calc GR . . . .
C70 C 1.1956(9) 0.0412(6) 0.5621(5) 0.104(3) Uani 1 1 d . . . . .
H70A H 1.230194 0.050850 0.529758 0.156 Uiso 1 1 calc GR . . . .
H70B H 1.120195 0.066762 0.554680 0.156 Uiso 1 1 calc GR . . . .
H70C H 1.223458 -0.025774 0.572932 0.156 Uiso 1 1 calc GR . . . .
C67 C 1.4657(7) 0.2955(6) 0.5026(4) 0.085(2) Uani 1 1 d . . . . .
H67A H 1.414070 0.359411 0.507218 0.128 Uiso 1 1 calc GR . . . .
H67B H 1.516142 0.296864 0.476014 0.128 Uiso 1 1 calc GR . . . .
H67C H 1.502522 0.266028 0.536897 0.128 Uiso 1 1 calc GR . . . .
C92 C 0.9899(8) 0.8830(6) 1.0634(3) 0.086(2) Uani 1 1 d . . . . .
H92A H 1.013432 0.870989 1.101130 0.129 Uiso 1 1 calc GR . . . .
H92B H 0.918252 0.889380 1.060849 0.129 Uiso 1 1 calc GR . . . .
H92C H 0.991796 0.940681 1.048177 0.129 Uiso 1 1 calc GR . . . .
C94 C 1.1151(14) 0.7189(7) 1.0729(5) 0.155(7) Uani 1 1 d . . . . .
H94A H 1.175551 0.722035 1.089566 0.232 Uiso 1 1 calc GR . . . .
H94B H 1.138749 0.661848 1.054310 0.232 Uiso 1 1 calc GR . . . .
H94C H 1.066319 0.718229 1.100626 0.232 Uiso 1 1 calc GR . . . .
C49 C 0.4209(7) 0.2909(5) 0.7274(4) 0.086(2) Uani 1 1 d . . . . .
H49A H 0.447950 0.296127 0.762196 0.130 Uiso 1 1 calc GR . . . .
H49B H 0.347705 0.301769 0.730517 0.130 Uiso 1 1 calc GR . . . .
H49C H 0.425431 0.337377 0.700793 0.130 Uiso 1 1 calc GR . . . .
C93 C 1.1370(10) 0.8385(11) 1.0068(5) 0.122(4) Uani 1 1 d . . . . .
H93A H 1.182855 0.792775 0.983059 0.184 Uiso 1 1 calc GR . . . .
H93B H 1.179421 0.846631 1.034718 0.184 Uiso 1 1 calc GR . . . .
H93C H 1.097242 0.898298 0.985879 0.184 Uiso 1 1 calc GR . . . .
S1 S 0.4969(3) 0.3024(2) 0.89173(15) 0.1303(11) Uani 1 1 d . U . . .
O3 O 0.4466(7) 0.3836(6) 0.8611(4) 0.127(2) Uani 1 1 d . U . . .
O1 O 0.4313(16) 0.2824(13) 0.9240(5) 0.236(7) Uani 1 1 d . U . . .
O2 O 0.5883(13) 0.2339(8) 0.8737(4) 0.239(8) Uani 1 1 d . U . . .
F3 F 0.4928(7) 0.4154(6) 0.9639(3) 0.147(3) Uani 1 1 d . U . . .
F2 F 0.6152(7) 0.2755(8) 0.9783(4) 0.198(4) Uani 1 1 d . U . . .
F1 F 0.6190(8) 0.3720(9) 0.9166(5) 0.194(4) Uani 1 1 d . U . . .
C1T C 0.5619(10) 0.3429(10) 0.9453(6) 0.129(3) Uani 1 1 d . U . . .
O2E O 1.0734(5) 0.6447(4) 0.5907(3) 0.0861(16) Uani 1 1 d . U . . .
H2E H 1.068636 0.620621 0.621036 0.129 Uiso 1 1 calc R . . . .
C3E C 0.9921(9) 0.7348(7) 0.5825(5) 0.105(3) Uani 1 1 d . U . . .
H3EA H 0.986558 0.767195 0.615255 0.126 Uiso 1 1 calc R . . . .
H3EB H 1.010730 0.769354 0.552927 0.126 Uiso 1 1 calc R . . . .
C4E C 0.8950(10) 0.7393(12) 0.5704(5) 0.143(5) Uani 1 1 d . U . . .
H4EA H 0.878240 0.700717 0.597616 0.214 Uiso 1 1 calc GR . . . .
H4EB H 0.896282 0.716323 0.535151 0.214 Uiso 1 1 calc GR . . . .
H4EC H 0.841905 0.804166 0.569730 0.214 Uiso 1 1 calc GR . . . .
O1E O 0.3974(9) 0.6081(9) 0.8817(5) 0.164(4) Uani 1 1 d . U . . .
H1E H 0.443113 0.554264 0.876880 0.246 Uiso 1 1 calc R . . . .
C1E C 0.3093(9) 0.6017(8) 0.9085(4) 0.101(3) Uani 1 1 d . U . . .
H1EA H 0.330899 0.575765 0.945994 0.121 Uiso 1 1 calc R . . . .
H1EB H 0.252029 0.665340 0.909335 0.121 Uiso 1 1 calc R . . . .
C2E C 0.2701(6) 0.5453(5) 0.8837(4) 0.0738(19) Uani 1 1 d . U . . .
H2EA H 0.290760 0.540505 0.846275 0.111 Uiso 1 1 calc GR . . . .
H2EB H 0.193688 0.573776 0.885216 0.111 Uiso 1 1 calc GR . . . .
H2EC H 0.299096 0.482838 0.902785 0.111 Uiso 1 1 calc GR . . . .
C6E C 0.2374(10) 0.2225(8) 0.9387(5) 0.115(3) Uani 1 1 d . U . . .
H6EA H 0.296200 0.231066 0.953147 0.173 Uiso 1 1 calc GR . . . .
H6EB H 0.264006 0.167067 0.918597 0.173 Uiso 1 1 calc GR . . . .
H6EC H 0.195579 0.214500 0.968274 0.173 Uiso 1 1 calc GR . . . .
O3E O 0.1931(8) 0.3698(7) 0.9038(4) 0.139(3) Uani 1 1 d . U . . .
H3E H 0.229747 0.369905 0.877344 0.208 Uiso 1 1 calc R . . . .
C5E C 0.1782(19) 0.2969(10) 0.9064(8) 0.190(9) Uani 1 1 d . U . . .
H5EA H 0.184421 0.276636 0.869711 0.228 Uiso 1 1 calc R . . . .
H5EB H 0.104735 0.315425 0.916524 0.228 Uiso 1 1 calc R . . . .


_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 N2 1.895(4) . ?
Fe1 N6 1.976(4) . ?
Fe1 N3 1.976(4) . ?
Fe1 N4 1.960(4) . ?
Fe1 N1 1.976(4) . ?
Fe1 N5 1.915(4) . ?
S2 O4 1.415(6) . ?
S2 O5 1.410(8) . ?
S2 O6 1.460(7) . ?
S2 C2T 1.785(9) . ?
N2 C23 1.355(7) . ?
N2 C27 1.370(6) . ?
N6 C77 1.321(7) . ?
N6 C83 1.377(7) . ?
N3 C28 1.316(7) . ?
N3 C34 1.368(7) . ?
N4 C50 1.331(7) . ?
N4 C56 1.376(6) . ?
N1 C1 1.327(7) . ?
N1 C7 1.372(6) . ?
N9 C50 1.372(7) . ?
N9 C51 1.366(8) . ?
N9 C57 1.472(7) . ?
N7 C1 1.358(6) . ?
N7 C2 1.373(7) . ?
N7 C8 1.469(7) . ?
N8 C28 1.368(7) . ?
N8 C29 1.351(8) . ?
N8 C35 1.478(7) . ?
N5 C72 1.357(7) . ?
N5 C76 1.359(7) . ?
N10 C77 1.341(7) . ?
N10 C78 1.406(9) . ?
N10 C84 1.450(8) . ?
F5 C2T 1.343(10) . ?
C23 C1 1.453(7) . ?
C23 C24 1.373(8) . ?
C50 C72 1.455(8) . ?
C28 C27 1.459(8) . ?
C56 C51 1.387(8) . ?
C56 C55 1.425(8) . ?
C34 C29 1.408(7) . ?
C34 C33 1.413(8) . ?
C63 H63 0.9500 . ?
C63 C58 1.369(8) . ?
C63 C62 1.411(8) . ?
C7 C2 1.421(7) . ?
C7 C6 1.394(8) . ?
C77 C76 1.484(9) . ?
C85 C86 1.369(8) . ?
C85 C90 1.379(8) . ?
C85 C84 1.524(8) . ?
C27 C26 1.367(8) . ?
C72 C73 1.381(8) . ?
C2 C3 1.398(7) . ?
F6 C2T 1.339(10) . ?
C29 C30 1.419(8) . ?
C83 C78 1.415(8) . ?
C83 C82 1.377(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(9) . ?
C12 C11 1.388(9) . ?
F4 C2T 1.373(11) . ?
C51 C52 1.411(8) . ?
C78 C79 1.398(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.367(8) . ?
C82 H82 0.9500 . ?
C82 C81 1.392(8) . ?
C76 C75 1.371(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(9) . ?
C10 C11 1.410(8) . ?
C58 C57 1.523(8) . ?
C58 C59 1.390(8) . ?
C41 H41 0.9500 . ?
C41 C36 1.385(9) . ?
C41 C40 1.378(9) . ?
C87 C86 1.391(8) . ?
C87 C88 1.366(8) . ?
C87 C91 1.556(8) . ?
C9 C8 1.527(8) . ?
C9 C14 1.399(8) . ?
C86 H86 0.9500 . ?
C36 C37 1.385(9) . ?
C36 C35 1.505(8) . ?
C38 C39 1.402(9) . ?
C38 C42 1.526(9) . ?
C38 C37 1.403(8) . ?
C89 C90 1.368(8) . ?
C89 C88 1.384(8) . ?
C89 C95 1.520(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(7) . ?
C5 C4 1.430(9) . ?
C13 C19 1.532(9) . ?
C13 C14 1.421(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(9) . ?
C19 C20 1.533(10) . ?
C19 C22 1.537(10) . ?
C19 C21 1.537(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C90 H90 0.9500 . ?
C11 C15 1.519(9) . ?
C6 H6 0.9500 . ?
C42 C43 1.496(10) . ?
C42 C44 1.525(10) . ?
C42 C45 1.605(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.398(10) . ?
C14 H14 0.9500 . ?
C40 C46 1.527(9) . ?
C37 H37 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C80 1.422(11) . ?
C62 C61 1.430(10) . ?
C62 C68 1.519(10) . ?
C75 H75 0.9500 . ?
C75 C74 1.387(11) . ?
C88 H88 0.9500 . ?
C95 C96 1.528(10) . ?
C95 C98 1.524(9) . ?
C95 C97 1.549(10) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.419(9) . ?
C25 C26 1.391(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C24 H24 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.353(11) . ?
C74 H74 0.9500 . ?
C46 C47 1.560(10) . ?
C46 C48 1.520(11) . ?
C46 C49 1.521(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(9) . ?
C91 C92 1.499(11) . ?
C91 C94 1.517(12) . ?
C91 C93 1.544(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.352(11) . ?
C31 C32 1.413(10) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.319(12) . ?
C54 H54 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C15 C17 1.536(10) . ?
C15 C16 1.520(10) . ?
C15 C18 1.562(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C79 H79 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C68 C69 1.506(11) . ?
C68 C71 1.545(10) . ?
C68 C70 1.520(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C60 C64 1.605(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C64 C66 1.524(12) . ?
C64 C65 1.459(12) . ?
C64 C67 1.549(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
S1 O3 1.350(9) . ?
S1 O1 1.353(12) . ?
S1 O2 1.387(11) . ?
S1 C1T 1.936(18) . ?
F3 C1T 1.271(16) . ?
F2 C1T 1.254(13) . ?
F1 C1T 1.287(16) . ?
O2E H2E 0.8400 . ?
O2E C3E 1.399(11) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.384(18) . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
O1E H1E 0.8400 . ?
O1E C1E 1.454(15) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2E 1.427(12) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C6E H6EA 0.9800 . ?
C6E H6EB 0.9800 . ?
C6E H6EC 0.9800 . ?
C6E C5E 1.326(18) . ?
O3E H3E 0.8400 . ?
O3E C5E 1.268(19) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 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
N2 Fe1 N6 99.92(18) . . ?
N2 Fe1 N3 80.09(17) . . ?
N2 Fe1 N4 99.19(17) . . ?
N2 Fe1 N1 80.45(17) . . ?
N2 Fe1 N5 179.14(16) . . ?
N3 Fe1 N6 92.70(16) . . ?
N3 Fe1 N1 160.53(18) . . ?
N4 Fe1 N6 160.89(19) . . ?
N4 Fe1 N3 90.14(16) . . ?
N4 Fe1 N1 92.40(16) . . ?
N1 Fe1 N6 91.19(16) . . ?
N5 Fe1 N6 80.33(18) . . ?
N5 Fe1 N3 99.09(17) . . ?
N5 Fe1 N4 80.56(18) . . ?
N5 Fe1 N1 100.37(17) . . ?
O4 S2 O6 113.9(4) . . ?
O4 S2 C2T 103.1(4) . . ?
O5 S2 O4 117.0(4) . . ?
O5 S2 O6 116.2(5) . . ?
O5 S2 C2T 101.8(4) . . ?
O6 S2 C2T 101.6(5) . . ?
C23 N2 Fe1 120.4(3) . . ?
C23 N2 C27 119.7(5) . . ?
C27 N2 Fe1 120.0(4) . . ?
C77 N6 Fe1 114.5(4) . . ?
C77 N6 C83 107.5(4) . . ?
C83 N6 Fe1 137.8(4) . . ?
C28 N3 Fe1 114.5(3) . . ?
C28 N3 C34 106.5(4) . . ?
C34 N3 Fe1 138.9(3) . . ?
C50 N4 Fe1 114.2(3) . . ?
C50 N4 C56 105.9(4) . . ?
C56 N4 Fe1 139.5(4) . . ?
C1 N1 Fe1 112.9(3) . . ?
C1 N1 C7 107.1(4) . . ?
C7 N1 Fe1 140.0(3) . . ?
C50 N9 C57 130.0(5) . . ?
C51 N9 C50 106.9(4) . . ?
C51 N9 C57 122.9(5) . . ?
C1 N7 C2 106.4(4) . . ?
C1 N7 C8 127.7(5) . . ?
C2 N7 C8 125.4(4) . . ?
C28 N8 C35 128.3(5) . . ?
C29 N8 C28 106.9(4) . . ?
C29 N8 C35 124.7(5) . . ?
C72 N5 Fe1 119.0(4) . . ?
C72 N5 C76 121.1(5) . . ?
C76 N5 Fe1 119.9(4) . . ?
C77 N10 C78 105.6(5) . . ?
C77 N10 C84 132.9(6) . . ?
C78 N10 C84 121.5(6) . . ?
N2 C23 C1 108.1(4) . . ?
N2 C23 C24 121.1(5) . . ?
C24 C23 C1 130.7(5) . . ?
N4 C50 N9 111.3(5) . . ?
N4 C50 C72 116.7(5) . . ?
N9 C50 C72 131.9(5) . . ?
N1 C1 N7 112.2(4) . . ?
N1 C1 C23 118.0(4) . . ?
N7 C1 C23 129.7(5) . . ?
N3 C28 N8 111.8(5) . . ?
N3 C28 C27 116.9(4) . . ?
N8 C28 C27 131.3(5) . . ?
N4 C56 C51 109.3(5) . . ?
N4 C56 C55 131.3(5) . . ?
C51 C56 C55 119.4(5) . . ?
N3 C34 C29 108.3(5) . . ?
N3 C34 C33 131.8(5) . . ?
C29 C34 C33 119.9(5) . . ?
C58 C63 H63 119.5 . . ?
C58 C63 C62 121.0(6) . . ?
C62 C63 H63 119.5 . . ?
N1 C7 C2 107.4(4) . . ?
N1 C7 C6 131.5(5) . . ?
C6 C7 C2 121.2(5) . . ?
N6 C77 N10 113.2(5) . . ?
N6 C77 C76 116.6(4) . . ?
N10 C77 C76 130.3(5) . . ?
C86 C85 C90 119.3(5) . . ?
C86 C85 C84 117.2(5) . . ?
C90 C85 C84 123.4(5) . . ?
N2 C27 C28 108.5(4) . . ?
C26 C27 N2 121.7(5) . . ?
C26 C27 C28 129.8(5) . . ?
N5 C72 C50 109.3(4) . . ?
N5 C72 C73 120.7(5) . . ?
C73 C72 C50 130.0(6) . . ?
N7 C2 C7 106.9(4) . . ?
N7 C2 C3 132.1(5) . . ?
C3 C2 C7 121.0(5) . . ?
N8 C29 C34 106.6(5) . . ?
N8 C29 C30 133.0(5) . . ?
C34 C29 C30 120.5(6) . . ?
N6 C83 C78 106.9(5) . . ?
C82 C83 N6 132.7(5) . . ?
C82 C83 C78 120.3(5) . . ?
C13 C12 H12 118.1 . . ?
C13 C12 C11 123.7(5) . . ?
C11 C12 H12 118.1 . . ?
N9 C51 C56 106.6(5) . . ?
N9 C51 C52 130.9(6) . . ?
C56 C51 C52 122.5(6) . . ?
N10 C78 C83 106.8(5) . . ?
C79 C78 N10 131.7(6) . . ?
C79 C78 C83 121.5(7) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 C34 118.3(6) . . ?
C32 C33 H33 120.9 . . ?
C56 C55 H55 121.3 . . ?
C54 C55 C56 117.4(6) . . ?
C54 C55 H55 121.3 . . ?
C83 C82 H82 121.1 . . ?
C83 C82 C81 117.8(6) . . ?
C81 C82 H82 121.1 . . ?
N5 C76 C77 108.5(5) . . ?
N5 C76 C75 120.4(6) . . ?
C75 C76 C77 131.1(6) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C63 C58 C57 123.2(5) . . ?
C63 C58 C59 121.2(5) . . ?
C59 C58 C57 115.5(5) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C36 121.5(6) . . ?
C86 C87 C91 120.7(5) . . ?
C88 C87 C86 117.6(5) . . ?
C88 C87 C91 121.6(5) . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 C14 121.7(5) . . ?
C14 C9 C8 116.0(5) . . ?
C85 C86 C87 120.7(5) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C41 C36 C35 118.7(6) . . ?
C37 C36 C41 120.4(6) . . ?
C37 C36 C35 120.8(6) . . ?
C39 C38 C42 120.7(5) . . ?
C39 C38 C37 117.9(6) . . ?
C37 C38 C42 121.4(6) . . ?
C90 C89 C88 116.5(5) . . ?
C90 C89 C95 123.7(5) . . ?
C88 C89 C95 119.8(5) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(5) . . ?
C4 C5 H5 119.8 . . ?
C12 C13 C19 123.5(6) . . ?
C12 C13 C14 118.2(6) . . ?
C14 C13 C19 118.3(6) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.4(5) . . ?
C40 C39 H39 118.8 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(5) . . ?
C4 C3 H3 121.4 . . ?
C13 C19 C20 109.4(5) . . ?
C13 C19 C22 111.3(6) . . ?
C13 C19 C21 111.7(5) . . ?
C20 C19 C22 108.4(6) . . ?
C20 C19 C21 108.7(6) . . ?
C22 C19 C21 107.2(6) . . ?
N7 C8 C9 113.5(4) . . ?
N7 C8 H8A 108.9 . . ?
N7 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C85 C90 H90 118.9 . . ?
C89 C90 C85 122.2(5) . . ?
C89 C90 H90 118.9 . . ?
C12 C11 C10 117.1(6) . . ?
C12 C11 C15 124.2(5) . . ?
C10 C11 C15 118.7(5) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.2(5) . . ?
C5 C6 H6 121.4 . . ?
C38 C42 C45 108.1(6) . . ?
C43 C42 C38 113.3(6) . . ?
C43 C42 C44 111.4(7) . . ?
C43 C42 C45 107.3(6) . . ?
C44 C42 C38 109.0(6) . . ?
C44 C42 C45 107.6(7) . . ?
C72 C73 H73 120.9 . . ?
C72 C73 C74 118.2(6) . . ?
C74 C73 H73 120.9 . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C41 C40 C39 117.7(6) . . ?
C41 C40 C46 119.3(6) . . ?
C39 C40 C46 123.0(6) . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N9 C57 C58 113.7(5) . . ?
N9 C57 H57A 108.8 . . ?
N9 C57 H57B 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C82 C81 H81 120.1 . . ?
C82 C81 C80 119.8(7) . . ?
C80 C81 H81 120.1 . . ?
C63 C62 C61 115.5(6) . . ?
C63 C62 C68 121.4(6) . . ?
C61 C62 C68 123.1(5) . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.2(6) . . ?
C74 C75 H75 120.4 . . ?
C87 C88 C89 123.6(5) . . ?
C87 C88 H88 118.2 . . ?
C89 C88 H88 118.2 . . ?
C89 C95 C96 112.1(5) . . ?
C89 C95 C98 111.7(6) . . ?
C89 C95 C97 109.1(5) . . ?
C96 C95 C97 107.6(6) . . ?
C98 C95 C96 109.1(6) . . ?
C98 C95 C97 106.9(6) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 H4 118.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.7(6) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 C51 115.9(6) . . ?
C53 C52 H52 122.0 . . ?
N8 C35 C36 114.6(5) . . ?
N8 C35 H35A 108.6 . . ?
N8 C35 H35B 108.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C62 C61 H61 118.2 . . ?
C60 C61 C62 123.7(6) . . ?
C60 C61 H61 118.2 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(6) . . ?
C75 C74 H74 119.8 . . ?
C40 C46 C47 108.1(5) . . ?
C48 C46 C40 111.9(6) . . ?
C48 C46 C47 108.9(6) . . ?
C48 C46 C49 109.8(7) . . ?
C49 C46 C40 109.1(6) . . ?
C49 C46 C47 109.0(6) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.3(6) . . ?
C54 C53 H53 118.9 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(6) . . ?
C60 C59 H59 120.1 . . ?
C92 C91 C87 112.7(6) . . ?
C92 C91 C94 107.9(8) . . ?
C92 C91 C93 103.5(8) . . ?
C94 C91 C87 112.3(6) . . ?
C94 C91 C93 112.6(10) . . ?
C93 C91 C87 107.6(6) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(6) . . ?
C32 C31 H31 119.4 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C33 C32 C31 121.4(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C81 C80 H80 118.3 . . ?
C79 C80 C81 123.4(6) . . ?
C79 C80 H80 118.3 . . ?
C55 C54 C53 122.4(7) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C11 C15 C17 110.1(5) . . ?
C11 C15 C16 110.4(6) . . ?
C11 C15 C18 111.8(6) . . ?
C17 C15 C18 108.7(6) . . ?
C16 C15 C17 109.1(6) . . ?
C16 C15 C18 106.5(6) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C78 C79 H79 121.4 . . ?
C80 C79 C78 117.2(6) . . ?
C80 C79 H79 121.4 . . ?
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 . . ?
N10 C84 C85 113.9(5) . . ?
N10 C84 H84A 108.8 . . ?
N10 C84 H84B 108.8 . . ?
C85 C84 H84A 108.8 . . ?
C85 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C62 C68 C71 109.3(6) . . ?
C62 C68 C70 107.1(6) . . ?
C69 C68 C62 113.4(5) . . ?
C69 C68 C71 107.5(7) . . ?
C69 C68 C70 110.9(7) . . ?
C70 C68 C71 108.6(7) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C61 C60 C59 118.6(6) . . ?
C61 C60 C64 124.6(6) . . ?
C59 C60 C64 116.3(7) . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C66 C64 C60 105.4(7) . . ?
C66 C64 C67 108.3(7) . . ?
C65 C64 C60 110.4(7) . . ?
C65 C64 C66 111.6(8) . . ?
C65 C64 C67 108.5(8) . . ?
C67 C64 C60 112.7(7) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F5 C2T S2 110.7(6) . . ?
F5 C2T F4 105.3(7) . . ?
F6 C2T S2 114.1(7) . . ?
F6 C2T F5 106.8(7) . . ?
F6 C2T F4 105.9(7) . . ?
F4 C2T S2 113.4(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O3 S1 O1 112.1(11) . . ?
O3 S1 O2 119.2(6) . . ?
O3 S1 C1T 99.8(6) . . ?
O1 S1 O2 122.7(11) . . ?
O1 S1 C1T 98.1(8) . . ?
O2 S1 C1T 96.8(10) . . ?
F3 C1T S1 109.0(9) . . ?
F3 C1T F1 105.0(13) . . ?
F2 C1T S1 110.1(12) . . ?
F2 C1T F3 117.3(14) . . ?
F2 C1T F1 112.3(12) . . ?
F1 C1T S1 102.0(11) . . ?
C3E O2E H2E 109.5 . . ?
O2E C3E H3EA 108.4 . . ?
O2E C3E H3EB 108.5 . . ?
H3EA C3E H3EB 107.5 . . ?
C4E C3E O2E 115.3(11) . . ?
C4E C3E H3EA 108.4 . . ?
C4E C3E H3EB 108.5 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C1E O1E H1E 109.5 . . ?
O1E C1E H1EA 108.7 . . ?
O1E C1E H1EB 108.7 . . ?
H1EA C1E H1EB 107.6 . . ?
C2E C1E O1E 114.1(10) . . ?
C2E C1E H1EA 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
H6EA C6E H6EB 109.5 . . ?
H6EA C6E H6EC 109.5 . . ?
H6EB C6E H6EC 109.5 . . ?
C5E C6E H6EA 109.5 . . ?
C5E C6E H6EB 109.5 . . ?
C5E C6E H6EC 109.5 . . ?
C5E O3E H3E 109.5 . . ?
C6E C5E H5EA 107.2 . . ?
C6E C5E H5EB 107.2 . . ?
O3E C5E C6E 120.7(16) . . ?
O3E C5E H5EA 107.2 . . ?
O3E C5E H5EB 107.2 . . ?
H5EA C5E H5EB 106.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.195 0.845 0.577 38.9 3.0 ?
2 0.332 0.261 0.831 13.1 1.7 ?
3 0.384 0.028 0.420 19.0 1.1 ?
4 0.500 0.000 1.000 31.8 2.3 ?
5 0.616 -0.028 0.580 19.0 1.1 ?
6 0.668 0.739 0.169 13.1 1.6 ?
7 0.805 0.155 0.423 38.9 3.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb191
_database_code_depnum_ccdc_archive 'CCDC 1935032'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H114 Fe N10, 2(Cl O4), H2 O, C2 H6 O'
_chemical_formula_sum            'C100 H122 Cl2 Fe N10 O10'
_chemical_formula_weight         1750.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.4211(4)
_cell_length_b                   28.6434(4)
_cell_length_c                   18.6619(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.4950(10)
_cell_angle_gamma                90
_cell_volume                     9520.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    352184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.76
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            319586
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.504
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12394
_reflns_number_total             17894
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         17540
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.088
_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)+(0.1637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1E-O9
 1.43 with sigma of 0.003
 C94-C91
 1.54 with sigma of 0.003
3. Rigid bond restraints
 C49, C48, C47, C91, C94, C93, C92, C2E, C1E, O5, O7, O6, Cl2, O8, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49 \\sim C48 \\sim C47 \\sim C91 \\sim C94 \\sim C93 \\sim C92 \\sim C2E \\sim
C1E \\sim O5 \\sim O7 \\sim O6 \\sim Cl2 \\sim O8 \\sim O9: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Free rotating group:
 O10(H10A,H10B)
5.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C84(H84A,H84B), C35(H35A,H35B), C8(H8A,H8B), C1E(H1EA,H1EB)
5.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C14(H14), C10(H10), C6(H6), C52(H52), C30(H30), C75(H75), C3(H3),
 C55(H55), C12(H12), C73(H73), C33(H33), C90(H90), C53(H53), C5(H5), C59(H59),
 C39(H39), C79(H79), C37(H37), C24(H24), C82(H82), C31(H31), C74(H74), C54(H54),
  C32(H32), C81(H81), C4(H4), C26(H26), C80(H80), C41(H41), C86(H86), C25(H25),
 C61(H61), C88(H88)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C70(H70A,H70B,H70C), C18(H18A,H18B,H18C), C44(H44A,H44B,
 H44C), C98(H98A,H98B,H98C), C97(H97A,H97B,H97C), C66(H66A,H66B,H66C), C96(H96A,
 H96B,H96C), C45(H45A,H45B,H45C), C69(H69A,H69B,H69C), C65(H65A,H65B,H65C),
 C43(H43A,H43B,H43C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C71(H71A,H71B,
 H71C), C67(H67A,H67B,H67C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C47(H47A,
 H47B,H47C), C49(H49A,H49B,H49C), C92(H92A,H92B,H92C), C48(H48A,H48B,H48C),
 C93(H93A,H93B,H93C), C2E(H2EA,H2EB,H2EC), C94(H94A,H94B,H94C)
5.e Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51492(3) 0.27966(2) 0.37972(3) 0.03951(17) Uani 1 1 d . . . . .
Cl1 Cl 0.57453(4) 0.44364(3) 0.62342(5) 0.0461(2) Uani 1 1 d . . . . .
Cl2 Cl 0.55830(5) 0.54257(3) 0.86360(6) 0.0644(3) Uani 1 1 d . U . . .
N5 N 0.51933(13) 0.34603(9) 0.38649(14) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.56094(13) 0.43032(8) 0.69198(14) 0.0531(6) Uani 1 1 d . . . . .
O2 O 0.61501(14) 0.40610(8) 0.60574(15) 0.0542(6) Uani 1 1 d . . . . .
N6 N 0.62012(15) 0.28700(9) 0.45418(17) 0.0424(6) Uani 1 1 d . . . . .
N2 N 0.51490(13) 0.21286(9) 0.37571(15) 0.0415(6) Uani 1 1 d . . . . .
O1 O 0.50445(13) 0.45087(8) 0.55927(15) 0.0526(6) Uani 1 1 d . . . . .
O4 O 0.61927(14) 0.48496(8) 0.64083(16) 0.0607(7) Uani 1 1 d . . . . .
N4 N 0.41109(14) 0.29491(9) 0.30794(16) 0.0415(6) Uani 1 1 d . . . . .
N7 N 0.44076(15) 0.21301(9) 0.52634(17) 0.0442(6) Uani 1 1 d . . . . .
N3 N 0.54730(15) 0.27067(9) 0.29285(16) 0.0418(6) Uani 1 1 d . . . . .
O10 O 0.42733(14) 0.45750(9) 0.71158(16) 0.0586(6) Uani 1 1 d . . . . .
H10A H 0.439486 0.478384 0.748328 0.088 Uiso 1 1 d G . . . .
H10B H 0.469234 0.450992 0.707064 0.088 Uiso 1 1 d G . . . .
N8 N 0.59467(15) 0.22179(9) 0.23057(17) 0.0435(6) Uani 1 1 d . . . . .
N1 N 0.48222(14) 0.26567(9) 0.46447(16) 0.0411(6) Uani 1 1 d . . . . .
O6 O 0.58794(16) 0.58264(11) 0.84084(16) 0.0746(8) Uani 1 1 d . U . . .
N9 N 0.32734(14) 0.34958(9) 0.24278(16) 0.0430(6) Uani 1 1 d . . . . .
O7 O 0.48099(16) 0.53781(10) 0.8125(2) 0.0815(9) Uani 1 1 d . U . . .
N10 N 0.70750(14) 0.33517(9) 0.53547(16) 0.0431(6) Uani 1 1 d . . . . .
O9 O 0.34695(18) 0.38732(10) 0.7486(2) 0.0824(9) Uani 1 1 d D U . . .
H9 H 0.370784 0.406880 0.733845 0.124 Uiso 1 1 calc GR . . . .
C83 C 0.68146(17) 0.26037(11) 0.50152(19) 0.0424(7) Uani 1 1 d . . . . .
C72 C 0.45826(17) 0.37224(11) 0.3424(2) 0.0423(7) Uani 1 1 d . . . . .
C77 C 0.63912(17) 0.33170(11) 0.47627(19) 0.0405(7) Uani 1 1 d . . . . .
C78 C 0.73599(18) 0.29013(12) 0.5527(2) 0.0449(8) Uani 1 1 d . . . . .
C7 C 0.45977(17) 0.28933(11) 0.5163(2) 0.0416(7) Uani 1 1 d . . . . .
C2 C 0.43383(17) 0.25651(12) 0.5555(2) 0.0442(8) Uani 1 1 d . . . . .
C51 C 0.29387(18) 0.30637(11) 0.2164(2) 0.0432(7) Uani 1 1 d . . . . .
C50 C 0.39737(17) 0.34126(11) 0.29738(19) 0.0405(7) Uani 1 1 d . . . . .
O8 O 0.5628(2) 0.55167(12) 0.9414(2) 0.1024(12) Uani 1 1 d . U . . .
C34 C 0.56856(17) 0.29675(12) 0.24266(19) 0.0424(7) Uani 1 1 d . . . . .
C56 C 0.34611(17) 0.27262(11) 0.25875(19) 0.0406(7) Uani 1 1 d . . . . .
C29 C 0.59924(18) 0.26664(12) 0.2040(2) 0.0442(8) Uani 1 1 d . . . . .
C1 C 0.47020(17) 0.22005(10) 0.4723(2) 0.0430(8) Uani 1 1 d . . . . .
C27 C 0.54263(18) 0.19117(11) 0.3283(2) 0.0437(7) Uani 1 1 d . . . . .
O5 O 0.59704(19) 0.50157(13) 0.8618(3) 0.1315(17) Uani 1 1 d . U . . .
C11 C 0.20484(19) 0.21063(12) 0.4089(2) 0.0458(8) Uani 1 1 d . . . . .
C28 C 0.56316(18) 0.22606(11) 0.2832(2) 0.0426(8) Uani 1 1 d . . . . .
C63 C 0.25934(19) 0.41842(11) 0.3337(2) 0.0479(8) Uani 1 1 d . . . . .
H63 H 0.311788 0.422764 0.361905 0.057 Uiso 1 1 calc R . . . .
C14 C 0.27944(19) 0.13077(11) 0.4894(2) 0.0474(8) Uani 1 1 d . . . . .
H14 H 0.305213 0.103940 0.517089 0.057 Uiso 1 1 calc R . . . .
C36 C 0.70615(18) 0.17008(11) 0.2669(2) 0.0449(8) Uani 1 1 d . . . . .
C13 C 0.20196(19) 0.12937(12) 0.4485(2) 0.0482(8) Uani 1 1 d . . . . .
C76 C 0.58359(17) 0.36738(11) 0.43404(19) 0.0406(7) Uani 1 1 d . . . . .
C10 C 0.28169(18) 0.21022(11) 0.4486(2) 0.0458(8) Uani 1 1 d . . . . .
H10 H 0.309640 0.237300 0.447873 0.055 Uiso 1 1 calc R . . . .
C85 C 0.80588(18) 0.38844(11) 0.5316(2) 0.0461(8) Uani 1 1 d . . . . .
C6 C 0.45954(18) 0.33671(11) 0.5329(2) 0.0463(8) Uani 1 1 d . . . . .
H6 H 0.478058 0.359284 0.507720 0.056 Uiso 1 1 calc R . . . .
C52 C 0.22414(19) 0.29497(13) 0.1595(2) 0.0492(8) Uani 1 1 d . . . . .
H52 H 0.189412 0.318007 0.129528 0.059 Uiso 1 1 calc R . . . .
C23 C 0.49350(17) 0.18802(11) 0.4252(2) 0.0431(7) Uani 1 1 d . . . . .
C9 C 0.31949(17) 0.17099(11) 0.4900(2) 0.0444(8) Uani 1 1 d . . . . .
C30 C 0.62666(18) 0.28235(12) 0.1499(2) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.649214 0.261792 0.125655 0.056 Uiso 1 1 calc R . . . .
C75 C 0.58942(18) 0.41564(11) 0.4374(2) 0.0457(8) Uani 1 1 d . . . . .
H75 H 0.635246 0.430247 0.469669 0.055 Uiso 1 1 calc R . . . .
C3 C 0.40429(18) 0.26970(12) 0.6095(2) 0.0479(8) Uani 1 1 d . . . . .
H3 H 0.385128 0.247305 0.634326 0.057 Uiso 1 1 calc R . . . .
C58 C 0.23212(19) 0.40338(11) 0.2568(2) 0.0443(8) Uani 1 1 d . . . . .
C55 C 0.32900(19) 0.22528(11) 0.2486(2) 0.0439(8) Uani 1 1 d . . . . .
H55 H 0.363781 0.202195 0.278277 0.053 Uiso 1 1 calc R . . . .
C12 C 0.16585(19) 0.16980(12) 0.4098(2) 0.0482(8) Uani 1 1 d . . . . .
H12 H 0.112742 0.169520 0.383003 0.058 Uiso 1 1 calc R . . . .
C73 C 0.46153(19) 0.42062(11) 0.3463(2) 0.0454(8) Uani 1 1 d . . . . .
H73 H 0.418590 0.438804 0.316958 0.054 Uiso 1 1 calc R . . . .
C33 C 0.56215(17) 0.34441(11) 0.22583(19) 0.0429(7) Uani 1 1 d . . . . .
H33 H 0.541243 0.365232 0.251392 0.051 Uiso 1 1 calc R . . . .
C90 C 0.77685(19) 0.39903(11) 0.4526(2) 0.0481(8) Uani 1 1 d . . . . .
H90 H 0.724120 0.397576 0.423366 0.058 Uiso 1 1 calc R . . . .
C53 C 0.20853(19) 0.24741(13) 0.1493(2) 0.0515(9) Uani 1 1 d . . . . .
H53 H 0.161517 0.237713 0.110943 0.062 Uiso 1 1 calc R . . . .
C5 C 0.43162(18) 0.34962(12) 0.5869(2) 0.0464(8) Uani 1 1 d . . . . .
H5 H 0.430701 0.381779 0.598957 0.056 Uiso 1 1 calc R . . . .
C59 C 0.15574(18) 0.39752(11) 0.2161(2) 0.0479(8) Uani 1 1 d . . . . .
H59 H 0.137410 0.387803 0.163088 0.057 Uiso 1 1 calc R . . . .
C39 C 0.8522(2) 0.14960(12) 0.3658(2) 0.0515(8) Uani 1 1 d . . . . .
H39 H 0.902327 0.142462 0.400092 0.062 Uiso 1 1 calc R . . . .
C79 C 0.80351(19) 0.27438(12) 0.6087(2) 0.0494(8) Uani 1 1 d . . . . .
H79 H 0.839428 0.295042 0.643892 0.059 Uiso 1 1 calc R . . . .
C37 C 0.75577(18) 0.20574(12) 0.3062(2) 0.0466(8) Uani 1 1 d . . . . .
H37 H 0.739082 0.237233 0.298538 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5006(2) 0.13990(11) 0.4290(2) 0.0504(8) Uani 1 1 d . . . . .
H24 H 0.486682 0.122501 0.464517 0.060 Uiso 1 1 calc R . . . .
C60 C 0.10453(19) 0.40535(11) 0.2502(2) 0.0486(8) Uani 1 1 d . . . . .
C82 C 0.69540(19) 0.21239(12) 0.5034(2) 0.0472(8) Uani 1 1 d . . . . .
H82 H 0.659880 0.191622 0.468051 0.057 Uiso 1 1 calc R . . . .
C57 C 0.28584(18) 0.39394(11) 0.2171(2) 0.0462(8) Uani 1 1 d . . . . .
H57A H 0.256959 0.392963 0.159814 0.055 Uiso 1 1 calc R . . . .
H57B H 0.322235 0.419967 0.228752 0.055 Uiso 1 1 calc R . . . .
C31 C 0.61930(18) 0.32937(12) 0.1336(2) 0.0484(8) Uani 1 1 d . . . . .
H31 H 0.636299 0.341557 0.096220 0.058 Uiso 1 1 calc R . . . .
C84 C 0.75289(18) 0.37659(11) 0.5707(2) 0.0471(8) Uani 1 1 d . . . . .
H84A H 0.782400 0.370845 0.626991 0.056 Uiso 1 1 calc R . . . .
H84B H 0.719261 0.403468 0.565781 0.056 Uiso 1 1 calc R . . . .
C74 C 0.52805(19) 0.44204(12) 0.3934(2) 0.0488(8) Uani 1 1 d . . . . .
H74 H 0.531305 0.475143 0.395378 0.059 Uiso 1 1 calc R . . . .
C40 C 0.8040(2) 0.11297(13) 0.3265(2) 0.0553(9) Uani 1 1 d . . . . .
C54 C 0.25928(19) 0.21342(12) 0.1934(2) 0.0495(8) Uani 1 1 d . . . . .
H54 H 0.245438 0.181434 0.185097 0.059 Uiso 1 1 calc R . . . .
C32 C 0.58713(18) 0.36005(12) 0.1711(2) 0.0460(8) Uani 1 1 d . . . . .
H32 H 0.582729 0.392269 0.157909 0.055 Uiso 1 1 calc R . . . .
C38 C 0.82924(19) 0.19582(12) 0.3565(2) 0.0466(8) Uani 1 1 d . . . . .
C81 C 0.76208(19) 0.19646(13) 0.5581(2) 0.0522(9) Uani 1 1 d . . . . .
H81 H 0.772514 0.163956 0.560674 0.063 Uiso 1 1 calc R . . . .
C62 C 0.2100(2) 0.42728(11) 0.3702(2) 0.0491(8) Uani 1 1 d . . . . .
C4 C 0.40422(18) 0.31652(12) 0.6250(2) 0.0489(8) Uani 1 1 d . . . . .
H4 H 0.385380 0.326828 0.662141 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5505(2) 0.14285(12) 0.3297(2) 0.0522(9) Uani 1 1 d . . . . .
H26 H 0.570438 0.127650 0.296924 0.063 Uiso 1 1 calc R . . . .
C42 C 0.88303(19) 0.23606(12) 0.3969(2) 0.0501(8) Uani 1 1 d . . . . .
C80 C 0.8153(2) 0.22650(13) 0.6102(2) 0.0539(9) Uani 1 1 d . . . . .
H80 H 0.860690 0.213867 0.647543 0.065 Uiso 1 1 calc R . . . .
C19 C 0.1555(2) 0.08523(13) 0.4442(2) 0.0569(9) Uani 1 1 d . . . . .
C15 C 0.16217(19) 0.25442(12) 0.3687(2) 0.0491(8) Uani 1 1 d . . . . .
C16 C 0.1242(2) 0.27555(12) 0.4193(2) 0.0549(9) Uani 1 1 d . . . . .
H16A H 0.089740 0.252645 0.425898 0.082 Uiso 1 1 calc GR . . . .
H16B H 0.096179 0.303540 0.393729 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.162603 0.283950 0.470591 0.082 Uiso 1 1 calc GR . . . .
C41 C 0.7307(2) 0.12401(12) 0.2782(2) 0.0499(8) Uani 1 1 d . . . . .
H41 H 0.696564 0.099682 0.252347 0.060 Uiso 1 1 calc R . . . .
C86 C 0.8816(2) 0.38909(13) 0.5737(2) 0.0553(9) Uani 1 1 d . . . . .
H86 H 0.901225 0.381667 0.627820 0.066 Uiso 1 1 calc R . . . .
C35 C 0.62714(18) 0.18035(11) 0.2096(2) 0.0470(8) Uani 1 1 d . . . . .
H35A H 0.627214 0.185015 0.157106 0.056 Uiso 1 1 calc R . . . .
H35B H 0.595007 0.153007 0.206885 0.056 Uiso 1 1 calc R . . . .
C25 C 0.5284(2) 0.11749(12) 0.3801(2) 0.0562(9) Uani 1 1 d . . . . .
H25 H 0.532351 0.084416 0.381291 0.067 Uiso 1 1 calc R . . . .
C64 C 0.0197(2) 0.40071(12) 0.2054(2) 0.0530(9) Uani 1 1 d . . . . .
C89 C 0.82328(19) 0.41177(11) 0.4149(2) 0.0480(8) Uani 1 1 d . . . . .
C68 C 0.2387(2) 0.44294(12) 0.4564(2) 0.0523(9) Uani 1 1 d . . . . .
C95 C 0.7906(2) 0.42401(12) 0.3279(2) 0.0519(9) Uani 1 1 d . . . . .
C61 C 0.13453(19) 0.42025(11) 0.3275(2) 0.0490(8) Uani 1 1 d . . . . .
H61 H 0.101024 0.425875 0.352294 0.059 Uiso 1 1 calc R . . . .
C8 C 0.40326(18) 0.17120(11) 0.5394(2) 0.0486(8) Uani 1 1 d . . . . .
H8A H 0.411686 0.169622 0.595278 0.058 Uiso 1 1 calc R . . . .
H8B H 0.426093 0.143067 0.527084 0.058 Uiso 1 1 calc R . . . .
C87 C 0.9310(2) 0.40055(15) 0.5385(3) 0.0651(11) Uani 1 1 d . . . . .
C70 C 0.2349(2) 0.40095(13) 0.5063(2) 0.0609(10) Uani 1 1 d . . . . .
H70A H 0.182975 0.389914 0.488154 0.091 Uiso 1 1 calc GR . . . .
H70B H 0.252575 0.410456 0.561158 0.091 Uiso 1 1 calc GR . . . .
H70C H 0.266873 0.375766 0.501268 0.091 Uiso 1 1 calc GR . . . .
C88 C 0.9001(2) 0.41150(14) 0.4594(2) 0.0601(10) Uani 1 1 d . . . . .
H88 H 0.932923 0.419130 0.434644 0.072 Uiso 1 1 calc R . . . .
C18 C 0.2146(2) 0.29159(13) 0.3587(2) 0.0561(9) Uani 1 1 d . . . . .
H18A H 0.250224 0.301934 0.410241 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.184841 0.318303 0.329930 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.242200 0.278272 0.329606 0.084 Uiso 1 1 calc GR . . . .
C44 C 0.9052(2) 0.26066(14) 0.3362(2) 0.0607(10) Uani 1 1 d . . . . .
H44A H 0.931581 0.238616 0.315925 0.091 Uiso 1 1 calc GR . . . .
H44B H 0.938201 0.287094 0.360831 0.091 Uiso 1 1 calc GR . . . .
H44C H 0.859917 0.272006 0.293207 0.091 Uiso 1 1 calc GR . . . .
C46 C 0.8289(2) 0.06131(14) 0.3341(3) 0.0666(11) Uani 1 1 d . . . . .
C98 C 0.8401(2) 0.45911(14) 0.3088(3) 0.0637(10) Uani 1 1 d . . . . .
H98A H 0.847777 0.486730 0.342107 0.096 Uiso 1 1 calc GR . . . .
H98B H 0.815582 0.468363 0.253817 0.096 Uiso 1 1 calc GR . . . .
H98C H 0.888789 0.444757 0.318239 0.096 Uiso 1 1 calc GR . . . .
C97 C 0.7122(2) 0.44520(13) 0.3017(2) 0.0591(10) Uani 1 1 d . . . . .
H97A H 0.677724 0.421999 0.307568 0.089 Uiso 1 1 calc GR . . . .
H97B H 0.694516 0.454619 0.246784 0.089 Uiso 1 1 calc GR . . . .
H97C H 0.714055 0.472567 0.333929 0.089 Uiso 1 1 calc GR . . . .
C66 C -0.0152(2) 0.37258(14) 0.2531(2) 0.0641(10) Uani 1 1 d . . . . .
H66A H 0.006129 0.341048 0.262521 0.096 Uiso 1 1 calc GR . . . .
H66B H -0.069695 0.370657 0.223881 0.096 Uiso 1 1 calc GR . . . .
H66C H -0.004185 0.388182 0.303224 0.096 Uiso 1 1 calc GR . . . .
C96 C 0.7863(2) 0.37909(13) 0.2813(2) 0.0620(10) Uani 1 1 d . . . . .
H96A H 0.836048 0.364462 0.300009 0.093 Uiso 1 1 calc GR . . . .
H96B H 0.769747 0.386690 0.225751 0.093 Uiso 1 1 calc GR . . . .
H96C H 0.750522 0.357450 0.288507 0.093 Uiso 1 1 calc GR . . . .
C45 C 0.8434(2) 0.27173(13) 0.4303(2) 0.0580(10) Uani 1 1 d . . . . .
H45A H 0.801101 0.286013 0.387272 0.087 Uiso 1 1 calc GR . . . .
H45B H 0.879128 0.296036 0.459286 0.087 Uiso 1 1 calc GR . . . .
H45C H 0.824810 0.255646 0.465441 0.087 Uiso 1 1 calc GR . . . .
C69 C 0.3195(2) 0.46068(16) 0.4873(3) 0.0689(11) Uani 1 1 d . . . . .
H69A H 0.352852 0.435291 0.486074 0.103 Uiso 1 1 calc GR . . . .
H69B H 0.334500 0.471612 0.541223 0.103 Uiso 1 1 calc GR . . . .
H69C H 0.323109 0.486512 0.454566 0.103 Uiso 1 1 calc GR . . . .
C65 C -0.0004(2) 0.3757(2) 0.1275(3) 0.0795(14) Uani 1 1 d . . . . .
H65A H 0.017108 0.394227 0.093911 0.119 Uiso 1 1 calc GR . . . .
H65B H -0.054952 0.371782 0.101923 0.119 Uiso 1 1 calc GR . . . .
H65C H 0.023846 0.344968 0.136660 0.119 Uiso 1 1 calc GR . . . .
C43 C 0.9532(2) 0.21916(14) 0.4644(3) 0.0688(11) Uani 1 1 d . . . . .
H43A H 0.938807 0.202514 0.502213 0.103 Uiso 1 1 calc GR . . . .
H43B H 0.984718 0.245992 0.489947 0.103 Uiso 1 1 calc GR . . . .
H43C H 0.981276 0.198063 0.444572 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.1028(2) 0.24305(14) 0.2870(2) 0.0615(10) Uani 1 1 d . . . . .
H17A H 0.126966 0.228056 0.255865 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.078262 0.271953 0.261224 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.065140 0.221885 0.291715 0.092 Uiso 1 1 calc GR . . . .
C22 C 0.1024(2) 0.09519(16) 0.4850(3) 0.0788(13) Uani 1 1 d . . . . .
H22A H 0.131905 0.101035 0.540684 0.118 Uiso 1 1 calc GR . . . .
H22B H 0.069587 0.068186 0.479132 0.118 Uiso 1 1 calc GR . . . .
H22C H 0.071775 0.122702 0.461383 0.118 Uiso 1 1 calc GR . . . .
C71 C 0.1896(3) 0.48256(15) 0.4657(3) 0.0817(14) Uani 1 1 d . . . . .
H71A H 0.189125 0.508551 0.431304 0.123 Uiso 1 1 calc GR . . . .
H71B H 0.210183 0.493281 0.520044 0.123 Uiso 1 1 calc GR . . . .
H71C H 0.138315 0.471156 0.451550 0.123 Uiso 1 1 calc GR . . . .
C67 C -0.0153(2) 0.44973(14) 0.1906(3) 0.0762(13) Uani 1 1 d . . . . .
H67A H -0.005330 0.465078 0.240710 0.114 Uiso 1 1 calc GR . . . .
H67B H -0.069628 0.447204 0.160785 0.114 Uiso 1 1 calc GR . . . .
H67C H 0.006787 0.468186 0.160900 0.114 Uiso 1 1 calc GR . . . .
C20 C 0.2056(3) 0.04413(15) 0.4851(3) 0.0865(15) Uani 1 1 d . . . . .
H20A H 0.240042 0.037336 0.459846 0.130 Uiso 1 1 calc GR . . . .
H20B H 0.174360 0.016651 0.481749 0.130 Uiso 1 1 calc GR . . . .
H20C H 0.234535 0.051959 0.540159 0.130 Uiso 1 1 calc GR . . . .
C21 C 0.1103(3) 0.07219(16) 0.3593(3) 0.0866(15) Uani 1 1 d . . . . .
H21A H 0.077170 0.098143 0.332547 0.130 Uiso 1 1 calc GR . . . .
H21B H 0.080127 0.044373 0.356897 0.130 Uiso 1 1 calc GR . . . .
H21C H 0.144621 0.065646 0.333666 0.130 Uiso 1 1 calc GR . . . .
C47 C 0.8980(3) 0.05247(15) 0.4061(3) 0.0935(17) Uani 1 1 d . U . . .
H47A H 0.939540 0.071163 0.404351 0.140 Uiso 1 1 calc GR . . . .
H47B H 0.911043 0.019274 0.408989 0.140 Uiso 1 1 calc GR . . . .
H47C H 0.888698 0.061175 0.452280 0.140 Uiso 1 1 calc GR . . . .
C49 C 0.7671(3) 0.02901(16) 0.3391(4) 0.105(2) Uani 1 1 d . U . . .
H49A H 0.757113 0.037460 0.384906 0.158 Uiso 1 1 calc GR . . . .
H49B H 0.784059 -0.003508 0.343756 0.158 Uiso 1 1 calc GR . . . .
H49C H 0.721094 0.032607 0.291754 0.158 Uiso 1 1 calc GR . . . .
C91 C 1.0154(3) 0.4036(2) 0.5894(3) 0.113(2) Uani 1 1 d D U . . .
C92 C 1.0420(3) 0.3630(3) 0.6432(4) 0.127(2) Uani 1 1 d . U . . .
H92A H 1.013238 0.361085 0.675958 0.191 Uiso 1 1 calc GR . . . .
H92B H 1.095411 0.366833 0.676506 0.191 Uiso 1 1 calc GR . . . .
H92C H 1.034824 0.334203 0.612616 0.191 Uiso 1 1 calc GR . . . .
C1E C 0.2968(3) 0.41152(19) 0.7760(4) 0.141(3) Uani 1 1 d D U . . .
H1EA H 0.260740 0.429530 0.731636 0.169 Uiso 1 1 calc R . . . .
H1EB H 0.267587 0.387722 0.790395 0.169 Uiso 1 1 calc R . . . .
C48 C 0.8369(6) 0.0478(2) 0.2598(4) 0.173(4) Uani 1 1 d . U . . .
H48A H 0.791404 0.056686 0.214723 0.259 Uiso 1 1 calc GR . . . .
H48B H 0.844257 0.013955 0.259184 0.259 Uiso 1 1 calc GR . . . .
H48C H 0.880319 0.063902 0.257056 0.259 Uiso 1 1 calc GR . . . .
C93 C 1.0580(3) 0.4266(3) 0.5513(4) 0.146(3) Uani 1 1 d . U . . .
H93A H 1.062801 0.405685 0.511989 0.220 Uiso 1 1 calc GR . . . .
H93B H 1.108109 0.434421 0.590273 0.220 Uiso 1 1 calc GR . . . .
H93C H 1.032109 0.455223 0.525986 0.220 Uiso 1 1 calc GR . . . .
C2E C 0.3286(4) 0.4424(2) 0.8400(4) 0.120(2) Uani 1 1 d . U . . .
H2EA H 0.362151 0.464331 0.829539 0.180 Uiso 1 1 calc GR . . . .
H2EB H 0.357112 0.424471 0.887347 0.180 Uiso 1 1 calc GR . . . .
H2EC H 0.288446 0.459737 0.847496 0.180 Uiso 1 1 calc GR . . . .
C94 C 1.0289(4) 0.4427(3) 0.6514(4) 0.157(3) Uani 1 1 d D U . . .
H94A H 1.010520 0.472545 0.625039 0.235 Uiso 1 1 calc GR . . . .
H94B H 1.082743 0.445171 0.683933 0.235 Uiso 1 1 calc GR . . . .
H94C H 1.001921 0.435021 0.684473 0.235 Uiso 1 1 calc GR . . . .


_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 N5 1.905(3) . ?
Fe1 N6 1.971(3) . ?
Fe1 N2 1.915(3) . ?
Fe1 N4 1.974(3) . ?
Fe1 N3 1.976(3) . ?
Fe1 N1 1.966(3) . ?
Cl1 O3 1.456(2) . ?
Cl1 O2 1.446(2) . ?
Cl1 O1 1.424(3) . ?
Cl1 O4 1.427(2) . ?
Cl2 O6 1.423(3) . ?
Cl2 O7 1.429(3) . ?
Cl2 O8 1.442(3) . ?
Cl2 O5 1.402(3) . ?
N5 C72 1.367(4) . ?
N5 C76 1.355(4) . ?
N6 C83 1.394(4) . ?
N6 C77 1.351(4) . ?
N2 C27 1.357(4) . ?
N2 C23 1.355(4) . ?
N4 C50 1.353(4) . ?
N4 C56 1.385(4) . ?
N7 C2 1.387(4) . ?
N7 C1 1.358(4) . ?
N7 C8 1.472(4) . ?
N3 C34 1.383(4) . ?
N3 C28 1.344(4) . ?
N8 C29 1.393(4) . ?
N8 C28 1.354(4) . ?
N8 C35 1.468(4) . ?
N1 C7 1.386(4) . ?
N1 C1 1.346(4) . ?
N9 C51 1.394(4) . ?
N9 C50 1.356(4) . ?
N9 C57 1.478(4) . ?
N10 C77 1.351(4) . ?
N10 C78 1.390(4) . ?
N10 C84 1.468(4) . ?
O9 C1E 1.445(3) . ?
C83 C78 1.398(5) . ?
C83 C82 1.398(5) . ?
C72 C50 1.449(4) . ?
C72 C73 1.388(4) . ?
C77 C76 1.467(4) . ?
C78 C79 1.387(5) . ?
C7 C2 1.402(4) . ?
C7 C6 1.392(4) . ?
C2 C3 1.396(5) . ?
C51 C56 1.396(5) . ?
C51 C52 1.386(5) . ?
C34 C29 1.401(4) . ?
C34 C33 1.395(5) . ?
C56 C55 1.391(4) . ?
C29 C30 1.390(5) . ?
C1 C23 1.462(5) . ?
C27 C28 1.460(5) . ?
C27 C26 1.391(4) . ?
C11 C10 1.377(5) . ?
C11 C12 1.397(4) . ?
C11 C15 1.525(5) . ?
C63 C58 1.386(5) . ?
C63 C62 1.402(5) . ?
C14 C13 1.390(5) . ?
C14 C9 1.387(4) . ?
C36 C37 1.395(5) . ?
C36 C41 1.390(5) . ?
C36 C35 1.508(5) . ?
C13 C12 1.397(5) . ?
C13 C19 1.536(4) . ?
C76 C75 1.386(4) . ?
C10 C9 1.395(5) . ?
C85 C90 1.387(5) . ?
C85 C84 1.518(4) . ?
C85 C86 1.364(5) . ?
C6 C5 1.372(4) . ?
C52 C53 1.392(5) . ?
C23 C24 1.384(4) . ?
C9 C8 1.517(4) . ?
C30 C31 1.376(5) . ?
C75 C74 1.373(5) . ?
C3 C4 1.372(5) . ?
C58 C59 1.381(5) . ?
C58 C57 1.525(4) . ?
C55 C54 1.377(5) . ?
C73 C74 1.383(5) . ?
C33 C32 1.370(4) . ?
C90 C89 1.394(5) . ?
C53 C54 1.396(5) . ?
C5 C4 1.411(4) . ?
C59 C60 1.395(4) . ?
C39 C40 1.403(5) . ?
C39 C38 1.386(5) . ?
C79 C80 1.389(5) . ?
C37 C38 1.389(5) . ?
C24 C25 1.389(5) . ?
C60 C64 1.528(5) . ?
C60 C61 1.391(5) . ?
C82 C81 1.368(5) . ?
C31 C32 1.413(4) . ?
C40 C41 1.384(5) . ?
C40 C46 1.545(5) . ?
C38 C42 1.536(5) . ?
C81 C80 1.398(5) . ?
C62 C68 1.544(5) . ?
C62 C61 1.376(5) . ?
C26 C25 1.385(5) . ?
C42 C44 1.533(5) . ?
C42 C45 1.552(5) . ?
C42 C43 1.520(5) . ?
C19 C22 1.534(5) . ?
C19 C20 1.524(6) . ?
C19 C21 1.520(6) . ?
C15 C16 1.534(5) . ?
C15 C18 1.535(5) . ?
C15 C17 1.537(5) . ?
C86 C87 1.401(5) . ?
C64 C66 1.543(5) . ?
C64 C65 1.526(6) . ?
C64 C67 1.536(5) . ?
C89 C95 1.530(5) . ?
C89 C88 1.388(5) . ?
C68 C70 1.540(5) . ?
C68 C69 1.528(5) . ?
C68 C71 1.534(5) . ?
C95 C98 1.528(5) . ?
C95 C97 1.527(5) . ?
C95 C96 1.537(5) . ?
C87 C88 1.390(6) . ?
C87 C91 1.535(6) . ?
C46 C47 1.495(6) . ?
C46 C49 1.546(6) . ?
C46 C48 1.507(7) . ?
C91 C92 1.490(8) . ?
C91 C93 1.445(7) . ?
C91 C94 1.557(3) . ?
C1E C2E 1.415(8) . ?

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
N5 Fe1 N6 80.81(10) . . ?
N5 Fe1 N2 177.58(11) . . ?
N5 Fe1 N4 80.27(11) . . ?
N5 Fe1 N3 99.43(10) . . ?
N5 Fe1 N1 99.81(10) . . ?
N6 Fe1 N4 161.07(11) . . ?
N6 Fe1 N3 90.73(11) . . ?
N2 Fe1 N6 96.78(10) . . ?
N2 Fe1 N4 102.14(11) . . ?
N2 Fe1 N3 80.38(11) . . ?
N2 Fe1 N1 80.38(11) . . ?
N4 Fe1 N3 92.59(11) . . ?
N1 Fe1 N6 91.78(11) . . ?
N1 Fe1 N4 91.20(11) . . ?
N1 Fe1 N3 160.76(11) . . ?
O2 Cl1 O3 108.14(14) . . ?
O1 Cl1 O3 109.23(15) . . ?
O1 Cl1 O2 109.92(15) . . ?
O1 Cl1 O4 111.21(15) . . ?
O4 Cl1 O3 108.92(16) . . ?
O4 Cl1 O2 109.36(15) . . ?
O6 Cl2 O7 108.7(2) . . ?
O6 Cl2 O8 106.56(18) . . ?
O7 Cl2 O8 108.4(2) . . ?
O5 Cl2 O6 112.6(2) . . ?
O5 Cl2 O7 109.60(19) . . ?
O5 Cl2 O8 110.9(3) . . ?
C72 N5 Fe1 120.2(2) . . ?
C76 N5 Fe1 119.9(2) . . ?
C76 N5 C72 119.9(3) . . ?
C83 N6 Fe1 140.6(2) . . ?
C77 N6 Fe1 113.4(2) . . ?
C77 N6 C83 105.4(3) . . ?
C27 N2 Fe1 119.3(2) . . ?
C23 N2 Fe1 119.6(2) . . ?
C23 N2 C27 120.9(3) . . ?
C50 N4 Fe1 113.9(2) . . ?
C50 N4 C56 106.3(3) . . ?
C56 N4 Fe1 139.6(2) . . ?
C2 N7 C8 122.3(3) . . ?
C1 N7 C2 107.0(3) . . ?
C1 N7 C8 128.8(3) . . ?
C34 N3 Fe1 139.8(2) . . ?
C28 N3 Fe1 113.5(2) . . ?
C28 N3 C34 106.0(3) . . ?
C29 N8 C35 123.8(3) . . ?
C28 N8 C29 106.6(3) . . ?
C28 N8 C35 129.2(3) . . ?
C7 N1 Fe1 139.0(2) . . ?
C1 N1 Fe1 114.3(2) . . ?
C1 N1 C7 106.4(3) . . ?
C51 N9 C57 122.1(3) . . ?
C50 N9 C51 107.2(3) . . ?
C50 N9 C57 130.4(3) . . ?
C77 N10 C78 107.0(3) . . ?
C77 N10 C84 130.1(3) . . ?
C78 N10 C84 122.3(3) . . ?
N6 C83 C78 108.8(3) . . ?
N6 C83 C82 131.4(3) . . ?
C78 C83 C82 119.7(3) . . ?
N5 C72 C50 108.9(3) . . ?
N5 C72 C73 120.4(3) . . ?
C73 C72 C50 130.7(3) . . ?
N6 C77 C76 116.3(3) . . ?
N10 C77 N6 112.3(3) . . ?
N10 C77 C76 131.4(3) . . ?
N10 C78 C83 106.5(3) . . ?
C79 C78 N10 130.2(3) . . ?
C79 C78 C83 123.2(3) . . ?
N1 C7 C2 108.3(3) . . ?
N1 C7 C6 131.4(3) . . ?
C6 C7 C2 120.3(3) . . ?
N7 C2 C7 106.7(3) . . ?
N7 C2 C3 131.1(3) . . ?
C3 C2 C7 122.1(3) . . ?
N9 C51 C56 106.5(3) . . ?
C52 C51 N9 131.0(3) . . ?
C52 C51 C56 122.5(3) . . ?
N4 C50 N9 111.2(3) . . ?
N4 C50 C72 116.7(3) . . ?
N9 C50 C72 132.1(3) . . ?
N3 C34 C29 108.6(3) . . ?
N3 C34 C33 131.1(3) . . ?
C33 C34 C29 120.3(3) . . ?
N4 C56 C51 108.7(3) . . ?
N4 C56 C55 130.1(3) . . ?
C55 C56 C51 121.2(3) . . ?
N8 C29 C34 106.5(3) . . ?
C30 C29 N8 130.9(3) . . ?
C30 C29 C34 122.6(3) . . ?
N7 C1 C23 132.6(3) . . ?
N1 C1 N7 111.6(3) . . ?
N1 C1 C23 115.8(3) . . ?
N2 C27 C28 109.5(3) . . ?
N2 C27 C26 120.8(3) . . ?
C26 C27 C28 129.7(3) . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C15 122.1(3) . . ?
C12 C11 C15 120.2(3) . . ?
N3 C28 N8 112.2(3) . . ?
N3 C28 C27 116.3(3) . . ?
N8 C28 C27 131.5(3) . . ?
C58 C63 C62 120.5(3) . . ?
C9 C14 C13 120.6(3) . . ?
C37 C36 C35 121.6(3) . . ?
C41 C36 C37 119.5(3) . . ?
C41 C36 C35 118.9(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C19 122.5(3) . . ?
C12 C13 C19 119.5(3) . . ?
N5 C76 C77 109.0(3) . . ?
N5 C76 C75 121.1(3) . . ?
C75 C76 C77 129.9(3) . . ?
C11 C10 C9 121.6(3) . . ?
C90 C85 C84 119.6(3) . . ?
C86 C85 C90 119.8(3) . . ?
C86 C85 C84 120.6(3) . . ?
C5 C6 C7 117.6(3) . . ?
C51 C52 C53 115.4(3) . . ?
N2 C23 C1 109.4(3) . . ?
N2 C23 C24 120.5(3) . . ?
C24 C23 C1 129.9(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 C8 118.1(3) . . ?
C10 C9 C8 122.2(3) . . ?
C31 C30 C29 116.2(3) . . ?
C74 C75 C76 119.1(3) . . ?
C4 C3 C2 116.9(3) . . ?
C63 C58 C57 120.4(3) . . ?
C59 C58 C63 119.3(3) . . ?
C59 C58 C57 120.3(3) . . ?
C54 C55 C56 116.9(3) . . ?
C13 C12 C11 122.5(3) . . ?
C74 C73 C72 119.2(3) . . ?
C32 C33 C34 117.5(3) . . ?
C85 C90 C89 121.5(3) . . ?
C52 C53 C54 122.5(3) . . ?
C6 C5 C4 121.9(3) . . ?
C58 C59 C60 122.3(3) . . ?
C38 C39 C40 122.3(3) . . ?
C78 C79 C80 115.8(3) . . ?
C38 C37 C36 120.9(3) . . ?
C23 C24 C25 118.9(3) . . ?
C59 C60 C64 123.1(3) . . ?
C61 C60 C59 116.3(3) . . ?
C61 C60 C64 120.5(3) . . ?
C81 C82 C83 117.6(3) . . ?
N9 C57 C58 112.6(3) . . ?
C30 C31 C32 121.8(3) . . ?
N10 C84 C85 111.5(3) . . ?
C75 C74 C73 120.3(3) . . ?
C39 C40 C46 123.3(3) . . ?
C41 C40 C39 117.9(3) . . ?
C41 C40 C46 118.7(3) . . ?
C55 C54 C53 121.4(3) . . ?
C33 C32 C31 121.5(3) . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 C42 122.2(3) . . ?
C37 C38 C42 119.5(3) . . ?
C82 C81 C80 122.1(3) . . ?
C63 C62 C68 121.8(3) . . ?
C61 C62 C63 117.9(3) . . ?
C61 C62 C68 120.2(3) . . ?
C3 C4 C5 121.2(3) . . ?
C25 C26 C27 118.3(3) . . ?
C38 C42 C45 110.0(3) . . ?
C44 C42 C38 108.6(3) . . ?
C44 C42 C45 108.9(3) . . ?
C43 C42 C38 112.2(3) . . ?
C43 C42 C44 109.6(3) . . ?
C43 C42 C45 107.5(3) . . ?
C79 C80 C81 121.5(3) . . ?
C13 C19 C22 108.5(3) . . ?
C20 C19 C13 111.4(3) . . ?
C20 C19 C22 108.4(4) . . ?
C21 C19 C13 109.9(3) . . ?
C21 C19 C22 109.9(4) . . ?
C21 C19 C20 108.7(4) . . ?
C11 C15 C16 108.8(3) . . ?
C11 C15 C18 111.9(3) . . ?
C11 C15 C17 111.0(3) . . ?
C16 C15 C18 107.8(3) . . ?
C16 C15 C17 109.9(3) . . ?
C18 C15 C17 107.4(3) . . ?
C40 C41 C36 121.1(3) . . ?
C85 C86 C87 121.0(4) . . ?
N8 C35 C36 113.1(3) . . ?
C26 C25 C24 120.7(3) . . ?
C60 C64 C66 110.9(3) . . ?
C60 C64 C67 108.8(3) . . ?
C65 C64 C60 111.8(3) . . ?
C65 C64 C66 107.5(3) . . ?
C65 C64 C67 109.4(4) . . ?
C67 C64 C66 108.5(3) . . ?
C90 C89 C95 121.1(3) . . ?
C88 C89 C90 117.0(3) . . ?
C88 C89 C95 121.8(3) . . ?
C70 C68 C62 108.6(3) . . ?
C69 C68 C62 112.3(3) . . ?
C69 C68 C70 108.7(3) . . ?
C69 C68 C71 107.6(3) . . ?
C71 C68 C62 110.5(3) . . ?
C71 C68 C70 109.2(3) . . ?
C89 C95 C96 108.3(3) . . ?
C98 C95 C89 111.4(3) . . ?
C98 C95 C96 108.4(3) . . ?
C97 C95 C89 111.7(3) . . ?
C97 C95 C98 107.7(3) . . ?
C97 C95 C96 109.2(3) . . ?
C62 C61 C60 123.7(3) . . ?
N7 C8 C9 112.6(3) . . ?
C86 C87 C91 119.0(4) . . ?
C88 C87 C86 117.7(3) . . ?
C88 C87 C91 123.1(4) . . ?
C89 C88 C87 122.8(3) . . ?
C40 C46 C49 110.9(3) . . ?
C47 C46 C40 112.4(3) . . ?
C47 C46 C49 106.5(4) . . ?
C47 C46 C48 113.5(5) . . ?
C48 C46 C40 107.8(4) . . ?
C48 C46 C49 105.6(5) . . ?
C87 C91 C94 108.8(5) . . ?
C92 C91 C87 111.7(4) . . ?
C92 C91 C94 98.6(5) . . ?
C93 C91 C87 113.7(4) . . ?
C93 C91 C92 125.1(5) . . ?
C93 C91 C94 94.5(6) . . ?
C2E C1E O9 118.0(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.045 0.155 0.273 21.9 0.0 ?
2 0.077 0.167 0.012 18.1 1.2 ?
3 -0.027 0.247 0.128 15.7 0.0 ?
4 -0.027 0.253 0.628 15.7 0.0 ?
5 0.077 0.333 0.512 18.1 1.2 ?
6 -0.045 0.345 0.773 21.9 0.0 ?
7 0.045 0.655 0.227 21.9 0.0 ?
8 -0.077 0.667 0.488 18.1 1.2 ?
9 0.027 0.747 0.372 15.7 0.0 ?
10 0.027 0.753 0.872 15.7 0.0 ?
11 -0.077 0.833 -0.012 18.1 1.2 ?
12 0.045 0.845 0.727 21.9 0.0 ?
13 0.296 0.567 0.960 109.5 24.9 ?
14 0.296 0.933 0.460 109.5 24.9 ?
15 0.704 0.067 0.540 109.5 23.9 ?
16 0.704 0.433 0.040 109.5 23.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BBPz_2_CE2
_database_code_depnum_ccdc_archive 'CCDC 1935033'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H69 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C69 H69 Cl2 Fe N9 O8'
_chemical_formula_weight         1279.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.8200(4)
_cell_length_b                   15.3369(2)
_cell_length_c                   24.2864(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.0720(10)
_cell_angle_gamma                90
_cell_volume                     7161.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    146917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.51
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bown-red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            298049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.619
_diffrn_reflns_theta_min         3.439
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8342
_reflns_number_total             13979
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13841
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.046
_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)+(0.1314P)²+4.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C44
 1.54 with sigma of 0.003
 C43-C45
 1.54 with sigma of 0.003
 C43-C46
 1.54 with sigma of 0.003
 C66-C67
 1.54 with sigma of 0.003
 C66-C68
 1.54 with sigma of 0.003
 C66-C69
 1.54 with sigma of 0.003
 C68-C67 \\sim C67-C69
 with sigma of 0.02
3. Rigid bond restraints
 C20, C21, C22, C23, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C60,
 C61, C62, C63, C64, C65, C66, C67, C68, C69, Cl2A, O5A, O6A, O7A, O8A, Cl2B,
 O5B, O6B, O7B, O8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim
Cl2A \\sim O5A \\sim O6A \\sim O7A \\sim O8A \\sim Cl2B \\sim O5B \\sim O6B
\\sim O7B \\sim O8B: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
5. Others
 Fixed Sof: Cl2A(0.75) O5A(0.75) O6A(0.75) O7A(0.75) O8A(0.75) Cl2B(0.25)
 O5B(0.25) O6B(0.25) O7B(0.25) O8B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C36(H36A,H36B), C59(H59A,H59B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
  C58(H58), C61(H61), C62(H62), C64(H64), C65(H65)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C)
;
_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
C1 C 0.5833(2) 0.1908(3) 0.59592(16) 0.0642(11) Uani 1 1 d . . . . .
C2 C 0.6775(3) 0.1164(4) 0.63656(18) 0.0722(13) Uani 1 1 d . . . . .
C3 C 0.7330(3) 0.0588(4) 0.6518(2) 0.0908(16) Uani 1 1 d . . . . .
H3 H 0.739679 0.013375 0.626993 0.109 Uiso 1 1 calc R . . . .
C4 C 0.7776(3) 0.0701(5) 0.7037(2) 0.1022(19) Uani 1 1 d . . . . .
H4 H 0.816130 0.031843 0.715159 0.123 Uiso 1 1 calc R . . . .
C5 C 0.7681(3) 0.1366(5) 0.7406(2) 0.1024(19) Uani 1 1 d . . . . .
H5 H 0.800315 0.142323 0.776432 0.123 Uiso 1 1 calc R . . . .
C6 C 0.7132(3) 0.1938(4) 0.72627(18) 0.0852(15) Uani 1 1 d . . . . .
H6 H 0.706819 0.238407 0.751685 0.102 Uiso 1 1 calc R . . . .
C7 C 0.6671(3) 0.1842(4) 0.67301(18) 0.0736(13) Uani 1 1 d . . . . .
C8 C 0.5199(2) 0.2263(3) 0.56001(16) 0.0653(11) Uani 1 1 d . . . . .
C9 C 0.4439(2) 0.3423(3) 0.55330(17) 0.0684(12) Uani 1 1 d . . . . .
H9 H 0.429877 0.393864 0.569109 0.082 Uiso 1 1 calc R . . . .
C10 C 0.4049(2) 0.3140(3) 0.50090(17) 0.0697(12) Uani 1 1 d . . . . .
H10 H 0.366320 0.346917 0.480420 0.084 Uiso 1 1 calc R . . . .
C11 C 0.4233(3) 0.2373(3) 0.47933(18) 0.0725(13) Uani 1 1 d . . . . .
H11 H 0.396899 0.215444 0.444047 0.087 Uiso 1 1 calc R . . . .
C12 C 0.4807(3) 0.1924(3) 0.50950(18) 0.0704(12) Uani 1 1 d . . . . .
H12 H 0.493241 0.138354 0.495697 0.084 Uiso 1 1 calc R . . . .
C13 C 0.6259(3) 0.0732(3) 0.53596(18) 0.0738(13) Uani 1 1 d . . . . .
H13A H 0.579636 0.075534 0.508940 0.089 Uiso 1 1 calc R . . . .
H13B H 0.637392 0.011391 0.545564 0.089 Uiso 1 1 calc R . . . .
C14 C 0.6799(3) 0.1126(3) 0.50910(17) 0.0691(12) Uani 1 1 d . . . . .
C15 C 0.7367(3) 0.0667(4) 0.5037(2) 0.0844(15) Uani 1 1 d . . . . .
H15 H 0.741274 0.007376 0.515358 0.101 Uiso 1 1 calc R . . . .
C16 C 0.7884(3) 0.1046(4) 0.4816(2) 0.0892(16) Uani 1 1 d . . . . .
H16 H 0.827460 0.070918 0.478435 0.107 Uiso 1 1 calc R . . . .
C17 C 0.7834(3) 0.1914(4) 0.46417(19) 0.0778(14) Uani 1 1 d . . . . .
C18 C 0.7243(3) 0.2363(4) 0.46800(19) 0.0745(13) Uani 1 1 d . . . . .
H18 H 0.718576 0.294985 0.455157 0.089 Uiso 1 1 calc R . . . .
C19 C 0.6735(3) 0.1985(3) 0.48987(18) 0.0709(12) Uani 1 1 d . . . . .
H19 H 0.633565 0.231381 0.491890 0.085 Uiso 1 1 calc R . . . .
C20 C 0.8399(3) 0.2371(4) 0.4423(2) 0.0928(16) Uani 1 1 d . U . . .
C21 C 0.9014(4) 0.1787(6) 0.4429(4) 0.137(3) Uani 1 1 d . U . . .
H21A H 0.924217 0.163141 0.482100 0.205 Uiso 1 1 calc GR . . . .
H21B H 0.934540 0.209579 0.425708 0.205 Uiso 1 1 calc GR . . . .
H21C H 0.885500 0.125656 0.421104 0.205 Uiso 1 1 calc GR . . . .
C22 C 0.8108(3) 0.2686(5) 0.3821(2) 0.1029(19) Uani 1 1 d . U . . .
H22A H 0.797523 0.218364 0.356907 0.154 Uiso 1 1 calc GR . . . .
H22B H 0.846197 0.302856 0.369807 0.154 Uiso 1 1 calc GR . . . .
H22C H 0.769792 0.305074 0.380761 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.8654(4) 0.3159(5) 0.4810(3) 0.125(2) Uani 1 1 d . U . . .
H23A H 0.826431 0.355712 0.479927 0.187 Uiso 1 1 calc GR . . . .
H23B H 0.901896 0.346399 0.467720 0.187 Uiso 1 1 calc GR . . . .
H23C H 0.884098 0.295685 0.520027 0.187 Uiso 1 1 calc GR . . . .
C24 C 0.4432(2) 0.4013(3) 0.69585(16) 0.0617(11) Uani 1 1 d . . . . .
C25 C 0.4252(2) 0.5413(3) 0.67795(16) 0.0633(11) Uani 1 1 d . . . . .
C26 C 0.4011(3) 0.6259(3) 0.67000(17) 0.0721(13) Uani 1 1 d . . . . .
H26 H 0.361748 0.644731 0.682689 0.087 Uiso 1 1 calc R . . . .
C27 C 0.4368(3) 0.6820(3) 0.64270(19) 0.0751(13) Uani 1 1 d . . . . .
H27 H 0.421180 0.740403 0.635757 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4954(3) 0.6548(3) 0.62511(18) 0.0725(13) Uani 1 1 d . . . . .
H28 H 0.519409 0.696001 0.607739 0.087 Uiso 1 1 calc R . . . .
C29 C 0.5196(3) 0.5703(3) 0.63199(17) 0.0660(12) Uani 1 1 d . . . . .
H29 H 0.559313 0.552454 0.619504 0.079 Uiso 1 1 calc R . . . .
C30 C 0.4833(3) 0.5127(3) 0.65797(17) 0.0668(12) Uani 1 1 d . . . . .
C31 C 0.4403(2) 0.3088(3) 0.71005(17) 0.0707(12) Uani 1 1 d . . . . .
C32 C 0.4899(3) 0.1751(3) 0.69912(17) 0.0684(12) Uani 1 1 d . . . . .
H32 H 0.524182 0.142403 0.686726 0.082 Uiso 1 1 calc R . . . .
C33 C 0.4427(2) 0.1306(3) 0.72160(18) 0.0718(12) Uani 1 1 d . . . . .
H33 H 0.444103 0.068836 0.724361 0.086 Uiso 1 1 calc R . . . .
C34 C 0.3926(3) 0.1785(4) 0.7403(2) 0.0822(15) Uani 1 1 d . . . . .
H34 H 0.359417 0.150272 0.756622 0.099 Uiso 1 1 calc R . . . .
C35 C 0.3926(3) 0.2692(3) 0.73420(19) 0.0725(12) Uani 1 1 d . . . . .
H35 H 0.359471 0.303478 0.746902 0.087 Uiso 1 1 calc R . . . .
C36 C 0.3453(2) 0.4716(4) 0.73201(18) 0.0727(12) Uani 1 1 d . . . . .
H36A H 0.341931 0.531500 0.746229 0.087 Uiso 1 1 calc R . . . .
H36B H 0.357747 0.432395 0.765347 0.087 Uiso 1 1 calc R . . . .
C37 C 0.2756(3) 0.4453(4) 0.6965(2) 0.0805(14) Uani 1 1 d . U . . .
C38 C 0.2336(3) 0.3889(4) 0.7164(3) 0.111(2) Uani 1 1 d . U . . .
H38 H 0.249923 0.363328 0.752814 0.133 Uiso 1 1 calc R . . . .
C39 C 0.1680(4) 0.3684(5) 0.6844(4) 0.154(3) Uani 1 1 d . U . . .
H39 H 0.139656 0.329927 0.699711 0.185 Uiso 1 1 calc R . . . .
C40 C 0.1422(4) 0.4027(5) 0.6301(4) 0.167(4) Uani 1 1 d . U . . .
C41 C 0.1834(4) 0.4625(5) 0.6123(3) 0.139(3) Uani 1 1 d . U . . .
H41 H 0.166342 0.490734 0.576840 0.167 Uiso 1 1 calc R . . . .
C42 C 0.2487(3) 0.4829(4) 0.6442(2) 0.0983(18) Uani 1 1 d . U . . .
H42 H 0.275992 0.523890 0.629818 0.118 Uiso 1 1 calc R . . . .
C43 C 0.0752(4) 0.3768(5) 0.5883(4) 0.198(4) Uani 1 1 d D U . . .
C44 C 0.0261(3) 0.4558(6) 0.5770(4) 0.150(3) Uani 1 1 d D U . . .
H44A H 0.016920 0.475670 0.612826 0.225 Uiso 1 1 calc GR . . . .
H44B H -0.017850 0.438978 0.550722 0.225 Uiso 1 1 calc GR . . . .
H44C H 0.047732 0.502998 0.560209 0.225 Uiso 1 1 calc GR . . . .
C45 C 0.0416(6) 0.2965(9) 0.6082(6) 0.324(10) Uani 1 1 d D U . . .
H45A H 0.001985 0.277526 0.577943 0.486 Uiso 1 1 calc GR . . . .
H45B H 0.025599 0.311320 0.642103 0.486 Uiso 1 1 calc GR . . . .
H45C H 0.075895 0.249287 0.617123 0.486 Uiso 1 1 calc GR . . . .
C46 C 0.0811(6) 0.3558(10) 0.5274(5) 0.262(6) Uani 1 1 d D U . . .
H46A H 0.100950 0.406060 0.511974 0.393 Uiso 1 1 calc GR . . . .
H46B H 0.034844 0.343059 0.503414 0.393 Uiso 1 1 calc GR . . . .
H46C H 0.111385 0.305031 0.528306 0.393 Uiso 1 1 calc GR . . . .
C47 C 0.6818(2) 0.4254(3) 0.67279(17) 0.0702(12) Uani 1 1 d . . . . .
C48 C 0.7107(3) 0.4578(4) 0.59377(18) 0.0789(14) Uani 1 1 d . . . . .
C49 C 0.7419(3) 0.4871(4) 0.5517(2) 0.0983(19) Uani 1 1 d . . . . .
H49 H 0.787775 0.510190 0.560775 0.118 Uiso 1 1 calc R . . . .
C50 C 0.7037(3) 0.4811(4) 0.4967(2) 0.0913(17) Uani 1 1 d . . . . .
H50 H 0.723129 0.501144 0.466943 0.110 Uiso 1 1 calc R . . . .
C51 C 0.6366(3) 0.4463(3) 0.48359(19) 0.0794(14) Uani 1 1 d . . . . .
H51 H 0.611657 0.442739 0.444934 0.095 Uiso 1 1 calc R . . . .
C52 C 0.6057(3) 0.4171(3) 0.52468(17) 0.0686(12) Uani 1 1 d . . . . .
H52 H 0.560010 0.393364 0.515176 0.082 Uiso 1 1 calc R . . . .
C53 C 0.6436(2) 0.4232(3) 0.58118(17) 0.0663(11) Uani 1 1 d . . . . .
C54 C 0.6769(2) 0.4156(3) 0.73134(17) 0.0694(12) Uani 1 1 d . . . . .
C55 C 0.6044(2) 0.3614(3) 0.78516(17) 0.0691(12) Uani 1 1 d . . . . .
H55 H 0.563396 0.331207 0.787636 0.083 Uiso 1 1 calc R . . . .
C56 C 0.6467(3) 0.3946(4) 0.83413(17) 0.0750(13) Uani 1 1 d . . . . .
H56 H 0.635264 0.386412 0.869568 0.090 Uiso 1 1 calc R . . . .
C57 C 0.7056(3) 0.4396(4) 0.83131(19) 0.0824(14) Uani 1 1 d . . . . .
H57 H 0.735384 0.463315 0.864594 0.099 Uiso 1 1 calc R . . . .
C58 C 0.7206(3) 0.4497(4) 0.77907(18) 0.0787(14) Uani 1 1 d . . . . .
H58 H 0.761285 0.480305 0.776202 0.094 Uiso 1 1 calc R . . . .
C59 C 0.8075(3) 0.4778(5) 0.6836(2) 0.105(2) Uani 1 1 d . . . . .
H59A H 0.806147 0.517483 0.715487 0.126 Uiso 1 1 calc R . . . .
H59B H 0.830663 0.509205 0.657673 0.126 Uiso 1 1 calc R . . . .
C60 C 0.8504(3) 0.3986(6) 0.7068(3) 0.116(2) Uani 1 1 d . U . . .
C61 C 0.8507(4) 0.3233(7) 0.6753(4) 0.136(3) Uani 1 1 d . U . . .
H61 H 0.820270 0.317977 0.638657 0.163 Uiso 1 1 calc R . . . .
C62 C 0.8969(4) 0.2541(8) 0.6981(5) 0.163(3) Uani 1 1 d . U . . .
H62 H 0.898201 0.202600 0.676687 0.195 Uiso 1 1 calc R . . . .
C63 C 0.9397(4) 0.2628(9) 0.7517(5) 0.172(3) Uani 1 1 d . U . . .
C64 C 0.9377(4) 0.3344(8) 0.7824(4) 0.162(3) Uani 1 1 d . U . . .
H64 H 0.967380 0.338325 0.819459 0.195 Uiso 1 1 calc R . . . .
C65 C 0.8943(4) 0.4020(7) 0.7622(3) 0.135(2) Uani 1 1 d . U . . .
H65 H 0.893536 0.451698 0.785342 0.163 Uiso 1 1 calc R . . . .
C66 C 0.9895(4) 0.1835(9) 0.7771(5) 0.225(5) Uani 1 1 d D U . . .
C67 C 1.0601(4) 0.2055(10) 0.7651(5) 0.265(7) Uani 1 1 d D U . . .
H67A H 1.057403 0.197555 0.724596 0.398 Uiso 1 1 calc GR . . . .
H67B H 1.095840 0.166735 0.787336 0.398 Uiso 1 1 calc GR . . . .
H67C H 1.072131 0.266168 0.775775 0.398 Uiso 1 1 calc GR . . . .
C68 C 0.9674(7) 0.0974(9) 0.7454(11) 0.445(14) Uani 1 1 d D U . . .
H68A H 0.917921 0.086957 0.742621 0.667 Uiso 1 1 calc GR . . . .
H68B H 0.994872 0.049366 0.766133 0.667 Uiso 1 1 calc GR . . . .
H68C H 0.975344 0.101069 0.707150 0.667 Uiso 1 1 calc GR . . . .
C69 C 1.0027(9) 0.1778(10) 0.8420(5) 0.293(8) Uani 1 1 d D U . . .
H69A H 1.040441 0.136400 0.856669 0.439 Uiso 1 1 calc GR . . . .
H69B H 0.960257 0.157849 0.852144 0.439 Uiso 1 1 calc GR . . . .
H69C H 1.015655 0.235409 0.858664 0.439 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.52057(6) -0.05724(7) 0.62152(4) 0.0677(3) Uani 1 1 d . . . . .
Fe1 Fe 0.55645(4) 0.33328(5) 0.65973(3) 0.0656(2) Uani 1 1 d . . . . .
N1 N 0.60756(19) 0.2287(3) 0.64660(14) 0.0680(10) Uani 1 1 d . . . . .
N2 N 0.5006(2) 0.2997(3) 0.58264(14) 0.0654(9) Uani 1 1 d . . . . .
N3 N 0.49237(19) 0.4254(3) 0.66988(13) 0.0685(10) Uani 1 1 d . . . . .
N4 N 0.4904(2) 0.2629(3) 0.69367(14) 0.0711(10) Uani 1 1 d . . . . .
N5 N 0.62706(19) 0.4032(2) 0.63220(14) 0.0656(9) Uani 1 1 d . . . . .
N6 N 0.61835(19) 0.3697(3) 0.73396(13) 0.0678(10) Uani 1 1 d . . . . .
N7 N 0.6242(2) 0.1227(3) 0.58828(14) 0.0701(10) Uani 1 1 d . . . . .
N8 N 0.4015(2) 0.4690(3) 0.70193(14) 0.0680(10) Uani 1 1 d . . . . .
N9 N 0.7342(2) 0.4567(3) 0.65223(15) 0.0841(13) Uani 1 1 d . . . . .
O1 O 0.59100(17) -0.0745(2) 0.62133(14) 0.0814(9) Uani 1 1 d . . . . .
O2 O 0.51695(19) -0.0288(3) 0.67674(13) 0.0945(11) Uani 1 1 d . . . . .
O3 O 0.49292(18) 0.0093(2) 0.58097(14) 0.0850(10) Uani 1 1 d . . . . .
O4 O 0.4791(2) -0.1340(2) 0.60661(17) 0.0930(11) Uani 1 1 d . . . . .
Cl2A Cl 0.73439(12) 0.69292(19) 0.65794(10) 0.0872(7) Uani 0.75 1 d . U P A 1
O5A O 0.6718(4) 0.6477(5) 0.6364(4) 0.100(2) Uani 0.75 1 d . U P A 1
O6A O 0.7851(4) 0.6650(5) 0.6297(3) 0.108(2) Uani 0.75 1 d . U P A 1
O7A O 0.7581(3) 0.6772(6) 0.7173(2) 0.123(2) Uani 0.75 1 d . U P A 1
O8A O 0.7205(5) 0.7857(6) 0.6508(3) 0.125(2) Uani 0.75 1 d . U P A 1
Cl2B Cl 0.7478(6) 0.7371(10) 0.6359(5) 0.136(3) Uani 0.25 1 d . U P B 2
O5B O 0.7295(15) 0.819(2) 0.6120(15) 0.176(9) Uani 0.25 1 d . U P B 2
O6B O 0.7939(18) 0.702(2) 0.6074(13) 0.157(9) Uani 0.25 1 d . U P B 2
O7B O 0.7843(14) 0.7415(19) 0.6930(10) 0.167(9) Uani 0.25 1 d . U P B 2
O8B O 0.6892(16) 0.678(2) 0.6265(12) 0.144(9) Uani 0.25 1 d . 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
C1 C8 1.450(7) . ?
C1 N1 1.340(5) . ?
C1 N7 1.362(6) . ?
C2 C3 1.390(7) . ?
C2 C7 1.413(7) . ?
C2 N7 1.377(6) . ?
C3 C4 1.364(7) . ?
C4 C5 1.401(8) . ?
C5 C6 1.375(8) . ?
C6 C7 1.398(6) . ?
C7 N1 1.379(6) . ?
C8 C12 1.384(6) . ?
C8 N2 1.348(6) . ?
C9 C10 1.388(6) . ?
C9 N2 1.345(6) . ?
C10 C11 1.373(7) . ?
C11 C12 1.377(7) . ?
C13 C14 1.508(6) . ?
C13 N7 1.487(5) . ?
C14 C15 1.362(7) . ?
C14 C19 1.393(7) . ?
C15 C16 1.394(7) . ?
C16 C17 1.393(8) . ?
C17 C18 1.382(7) . ?
C17 C20 1.521(7) . ?
C18 C19 1.376(6) . ?
C20 C21 1.511(9) . ?
C20 C22 1.514(7) . ?
C20 C23 1.539(9) . ?
C24 C31 1.463(7) . ?
C24 N3 1.336(5) . ?
C24 N8 1.357(6) . ?
C25 C26 1.381(7) . ?
C25 C30 1.423(7) . ?
C25 N8 1.386(5) . ?
C26 C27 1.382(6) . ?
C27 C28 1.394(7) . ?
C28 C29 1.378(7) . ?
C29 C30 1.385(6) . ?
C30 N3 1.373(6) . ?
C31 C35 1.369(6) . ?
C31 N4 1.354(6) . ?
C32 C33 1.374(6) . ?
C32 N4 1.353(6) . ?
C33 C34 1.397(7) . ?
C34 C35 1.400(7) . ?
C36 C37 1.495(7) . ?
C36 N8 1.474(6) . ?
C37 C38 1.367(7) . ?
C37 C42 1.379(7) . ?
C38 C39 1.379(9) . ?
C39 C40 1.396(10) . ?
C40 C41 1.366(9) . ?
C40 C43 1.515(10) . ?
C41 C42 1.373(8) . ?
C43 C44 1.537(3) . ?
C43 C45 1.533(3) . ?
C43 C46 1.544(3) . ?
C47 C54 1.456(6) . ?
C47 N5 1.320(5) . ?
C47 N9 1.347(5) . ?
C48 C49 1.391(6) . ?
C48 C53 1.395(6) . ?
C48 N9 1.383(6) . ?
C49 C50 1.369(7) . ?
C50 C51 1.396(7) . ?
C51 C52 1.367(6) . ?
C52 C53 1.398(6) . ?
C53 N5 1.391(5) . ?
C54 C58 1.371(6) . ?
C54 N6 1.372(6) . ?
C55 C56 1.375(6) . ?
C55 N6 1.344(5) . ?
C56 C57 1.372(7) . ?
C57 C58 1.380(6) . ?
C59 C60 1.511(10) . ?
C59 N9 1.502(7) . ?
C60 C61 1.386(11) . ?
C60 C65 1.414(10) . ?
C61 C62 1.424(13) . ?
C62 C63 1.375(13) . ?
C63 C64 1.334(14) . ?
C63 C66 1.593(16) . ?
C64 C65 1.359(13) . ?
C66 C67 1.534(3) . ?
C66 C68 1.537(3) . ?
C66 C69 1.538(3) . ?
Cl1 O1 1.422(3) . ?
Cl1 O2 1.429(3) . ?
Cl1 O3 1.432(3) . ?
Cl1 O4 1.431(4) . ?
Fe1 N1 1.964(4) . ?
Fe1 N2 1.997(4) . ?
Fe1 N3 1.955(4) . ?
Fe1 N4 2.021(4) . ?
Fe1 N5 2.003(3) . ?
Fe1 N6 1.998(3) . ?
Cl2A O5A 1.407(7) . ?
Cl2A O6A 1.413(7) . ?
Cl2A O7A 1.423(6) . ?
Cl2A O8A 1.451(10) . ?
Cl2B O5B 1.39(3) . ?
Cl2B O6B 1.38(3) . ?
Cl2B O7B 1.40(2) . ?
Cl2B O8B 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C8 117.0(4) . . ?
N1 C1 N7 111.4(4) . . ?
N7 C1 C8 131.6(4) . . ?
C3 C2 C7 121.9(4) . . ?
N7 C2 C3 131.6(5) . . ?
N7 C2 C7 106.5(4) . . ?
C4 C3 C2 117.2(6) . . ?
C3 C4 C5 121.8(6) . . ?
C6 C5 C4 121.6(5) . . ?
C5 C6 C7 117.8(5) . . ?
C6 C7 C2 119.7(5) . . ?
N1 C7 C2 108.1(4) . . ?
N1 C7 C6 132.2(5) . . ?
C12 C8 C1 127.6(5) . . ?
N2 C8 C1 111.0(4) . . ?
N2 C8 C12 121.4(5) . . ?
N2 C9 C10 122.8(5) . . ?
C11 C10 C9 118.5(5) . . ?
C10 C11 C12 119.1(4) . . ?
C11 C12 C8 119.8(5) . . ?
N7 C13 C14 109.3(4) . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 C19 117.8(5) . . ?
C19 C14 C13 120.5(5) . . ?
C14 C15 C16 121.5(5) . . ?
C17 C16 C15 120.8(5) . . ?
C16 C17 C20 122.9(5) . . ?
C18 C17 C16 117.0(5) . . ?
C18 C17 C20 120.1(5) . . ?
C19 C18 C17 121.9(5) . . ?
C18 C19 C14 120.9(5) . . ?
C17 C20 C23 108.0(5) . . ?
C21 C20 C17 112.7(5) . . ?
C21 C20 C22 108.4(5) . . ?
C21 C20 C23 108.3(6) . . ?
C22 C20 C17 110.2(4) . . ?
C22 C20 C23 109.3(6) . . ?
N3 C24 C31 117.0(4) . . ?
N3 C24 N8 111.9(4) . . ?
N8 C24 C31 131.0(4) . . ?
C26 C25 C30 121.6(4) . . ?
C26 C25 N8 132.0(4) . . ?
N8 C25 C30 106.4(4) . . ?
C25 C26 C27 116.8(5) . . ?
C26 C27 C28 121.5(5) . . ?
C29 C28 C27 122.4(4) . . ?
C28 C29 C30 116.8(5) . . ?
C29 C30 C25 120.8(4) . . ?
N3 C30 C25 107.7(4) . . ?
N3 C30 C29 131.5(5) . . ?
C35 C31 C24 127.0(5) . . ?
N4 C31 C24 111.2(4) . . ?
N4 C31 C35 121.8(5) . . ?
N4 C32 C33 123.6(5) . . ?
C32 C33 C34 118.4(5) . . ?
C33 C34 C35 118.0(4) . . ?
C31 C35 C34 120.4(5) . . ?
N8 C36 C37 114.3(4) . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 C42 117.2(5) . . ?
C42 C37 C36 121.0(4) . . ?
C37 C38 C39 121.1(5) . . ?
C38 C39 C40 121.6(6) . . ?
C39 C40 C43 126.5(6) . . ?
C41 C40 C39 116.2(6) . . ?
C41 C40 C43 117.2(6) . . ?
C40 C41 C42 121.9(6) . . ?
C41 C42 C37 121.6(5) . . ?
C40 C43 C44 109.1(7) . . ?
C40 C43 C45 112.1(6) . . ?
C40 C43 C46 116.0(8) . . ?
C44 C43 C46 100.7(8) . . ?
C45 C43 C44 112.6(9) . . ?
C45 C43 C46 105.9(11) . . ?
N5 C47 C54 117.7(4) . . ?
N5 C47 N9 112.5(4) . . ?
N9 C47 C54 129.7(4) . . ?
C49 C48 C53 122.2(4) . . ?
N9 C48 C49 131.2(5) . . ?
N9 C48 C53 106.6(4) . . ?
C50 C49 C48 117.0(5) . . ?
C49 C50 C51 121.3(4) . . ?
C52 C51 C50 122.0(4) . . ?
C51 C52 C53 117.7(5) . . ?
C48 C53 C52 119.8(4) . . ?
N5 C53 C48 107.9(4) . . ?
N5 C53 C52 132.3(4) . . ?
C58 C54 C47 127.5(4) . . ?
C58 C54 N6 121.6(4) . . ?
N6 C54 C47 110.8(4) . . ?
N6 C55 C56 123.1(4) . . ?
C57 C56 C55 119.3(4) . . ?
C56 C57 C58 118.6(4) . . ?
C54 C58 C57 120.1(5) . . ?
N9 C59 C60 113.8(5) . . ?
C61 C60 C59 122.8(7) . . ?
C61 C60 C65 118.1(9) . . ?
C65 C60 C59 119.1(8) . . ?
C60 C61 C62 119.7(9) . . ?
C63 C62 C61 119.1(10) . . ?
C62 C63 C66 118.2(11) . . ?
C64 C63 C62 120.9(11) . . ?
C64 C63 C66 120.8(11) . . ?
C63 C64 C65 121.9(10) . . ?
C64 C65 C60 120.3(9) . . ?
C67 C66 C63 105.5(9) . . ?
C67 C66 C68 104.8(9) . . ?
C67 C66 C69 105.8(7) . . ?
C68 C66 C63 112.8(10) . . ?
C68 C66 C69 114.9(17) . . ?
C69 C66 C63 112.0(10) . . ?
O1 Cl1 O2 109.5(2) . . ?
O1 Cl1 O3 110.1(2) . . ?
O1 Cl1 O4 110.4(2) . . ?
O2 Cl1 O3 109.2(2) . . ?
O2 Cl1 O4 109.4(2) . . ?
O4 Cl1 O3 108.2(2) . . ?
N1 Fe1 N2 80.05(16) . . ?
N1 Fe1 N4 92.35(16) . . ?
N1 Fe1 N5 87.33(15) . . ?
N1 Fe1 N6 98.47(16) . . ?
N2 Fe1 N4 88.77(14) . . ?
N2 Fe1 N5 95.61(14) . . ?
N2 Fe1 N6 175.42(14) . . ?
N3 Fe1 N1 170.79(15) . . ?
N3 Fe1 N2 94.35(16) . . ?
N3 Fe1 N4 80.16(17) . . ?
N3 Fe1 N5 100.56(16) . . ?
N3 Fe1 N6 87.66(15) . . ?
N5 Fe1 N4 175.48(14) . . ?
N6 Fe1 N4 95.64(14) . . ?
N6 Fe1 N5 79.96(14) . . ?
C1 N1 C7 106.7(4) . . ?
C1 N1 Fe1 114.8(3) . . ?
C7 N1 Fe1 138.2(3) . . ?
C8 N2 Fe1 116.8(3) . . ?
C9 N2 C8 118.2(4) . . ?
C9 N2 Fe1 125.0(3) . . ?
C24 N3 C30 107.2(4) . . ?
C24 N3 Fe1 115.5(3) . . ?
C30 N3 Fe1 137.2(3) . . ?
C31 N4 Fe1 115.9(3) . . ?
C32 N4 C31 117.8(4) . . ?
C32 N4 Fe1 126.3(3) . . ?
C47 N5 C53 106.3(4) . . ?
C47 N5 Fe1 113.7(3) . . ?
C53 N5 Fe1 138.7(3) . . ?
C54 N6 Fe1 116.3(3) . . ?
C55 N6 C54 117.3(4) . . ?
C55 N6 Fe1 126.1(3) . . ?
C1 N7 C2 107.2(4) . . ?
C1 N7 C13 130.2(4) . . ?
C2 N7 C13 121.4(4) . . ?
C24 N8 C25 106.8(4) . . ?
C24 N8 C36 128.9(4) . . ?
C25 N8 C36 124.1(4) . . ?
C47 N9 C48 106.7(4) . . ?
C47 N9 C59 128.8(4) . . ?
C48 N9 C59 124.2(4) . . ?
O5A Cl2A O6A 109.7(4) . . ?
O5A Cl2A O7A 109.7(5) . . ?
O5A Cl2A O8A 108.3(5) . . ?
O6A Cl2A O7A 110.0(4) . . ?
O6A Cl2A O8A 112.0(5) . . ?
O7A Cl2A O8A 107.1(5) . . ?
O5B Cl2B O7B 113(2) . . ?
O5B Cl2B O8B 112.5(18) . . ?
O6B Cl2B O5B 106(2) . . ?
O6B Cl2B O7B 105.5(19) . . ?
O6B Cl2B O8B 106(2) . . ?
O7B Cl2B O8B 113(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb196
_database_code_depnum_ccdc_archive 'CCDC 1935034'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H82 Fe N10, 2(Cl O4), C3 H6 O'
_chemical_formula_sum            'C85 H88 Cl2 Fe N10 O9'
_chemical_formula_weight         1520.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.5941(2)
_cell_length_b                   16.9152(2)
_cell_length_c                   22.1820(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7600(10)
_cell_angle_gamma                90
_cell_volume                     7716.25(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    232563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.70
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            409872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.933
_diffrn_reflns_theta_max         58.933
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7901
_reflns_number_total             11085
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         11085
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.083
_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)+(0.1580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C3E, C1E, O1E, C2E, C58, C59, C57, C17, C18, C16, C15, C12, C11, C13, C39,
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3E \\sim C1E \\sim O1E \\sim C2E \\sim C58 \\sim C59 \\sim C57 \\sim C17 \\sim
C18 \\sim C16 \\sim C15 \\sim C12 \\sim C11 \\sim C13 \\sim C39 \\sim C40 \\sim
C41: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C72(H72A,H72B), C8(H8A,H8B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C22(H22), C20(H20), C28(H28), C70(H70), C61(H61),
 C27(H27), C63(H63), C5(H5), C21(H21), C6(H6), C33(H33), C47(H47), C74(H74),
 C62(H62), C67(H67), C3(H3), C69(H69), C77(H77), C75(H75), C4(H4), C78(H78),
 C68(H68), C55(H55), C44(H44), C52(H52), C51(H51), C10(H10), C54(H54), C36(H36),
  C34(H34), C37(H37), C45(H45), C14(H14), C46(H46), C11(H11), C13(H13)
4.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C41(H41A,H41B,
 H41C), C40(H40A,H40B,H40C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C39(H39A,
 H39B,H39C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C57(H57A,H57B,H57C),
 C18(H18A,H18B,H18C), C2E(H2EA,H2EB,H2EC), C3E(H3EA,H3EB,H3EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59983(3) 0.22613(3) 0.59129(3) 0.0389(2) Uani 1 1 d . . . . .
N8 N 0.53399(17) 0.00312(18) 0.59060(16) 0.0413(8) Uani 1 1 d . . . . .
N3 N 0.54545(16) 0.13066(18) 0.56938(15) 0.0388(8) Uani 1 1 d . . . . .
N7 N 0.78260(17) 0.3056(2) 0.67093(16) 0.0456(9) Uani 1 1 d . . . . .
N4 N 0.56634(17) 0.24616(19) 0.66286(17) 0.0416(8) Uani 1 1 d . . . . .
N5 N 0.53427(16) 0.30233(18) 0.55366(16) 0.0408(8) Uani 1 1 d . . . . .
N10 N 0.58800(19) 0.2958(2) 0.41399(17) 0.0508(10) Uani 1 1 d . . . . .
N9 N 0.48889(18) 0.2976(2) 0.69794(18) 0.0506(9) Uani 1 1 d . . . . .
N1 N 0.67508(17) 0.29403(19) 0.62866(16) 0.0429(9) Uani 1 1 d . . . . .
N6 N 0.61234(17) 0.23311(18) 0.50733(16) 0.0424(9) Uani 1 1 d . . . . .
N2 N 0.66413(16) 0.14742(19) 0.62608(16) 0.0406(8) Uani 1 1 d . . . . .
C24 C 0.5763(2) 0.0645(2) 0.59550(18) 0.0385(10) Uani 1 1 d . . . . .
C71 C 0.6544(2) 0.2058(2) 0.4751(2) 0.0421(10) Uani 1 1 d . . . . .
C25 C 0.4721(2) 0.0324(2) 0.56045(19) 0.0408(10) Uani 1 1 d . . . . .
C65 C 0.5744(2) 0.2873(2) 0.4691(2) 0.0432(11) Uani 1 1 d . . . . .
C23 C 0.6465(2) 0.0700(2) 0.62419(19) 0.0399(10) Uani 1 1 d . . . . .
C7 C 0.6899(2) 0.3738(2) 0.6389(2) 0.0426(10) Uani 1 1 d . . . . .
C30 C 0.4797(2) 0.1117(2) 0.54554(19) 0.0393(10) Uani 1 1 d . . . . .
C1 C 0.7315(2) 0.2553(2) 0.6495(2) 0.0445(11) Uani 1 1 d . . . . .
C29 C 0.4260(2) 0.1570(2) 0.51298(19) 0.0414(10) Uani 1 1 d . . . . .
H29 H 0.430656 0.210261 0.501567 0.050 Uiso 1 1 calc R . . . .
C76 C 0.7256(2) 0.5438(3) 0.4404(2) 0.0492(11) Uani 1 1 d . . . . .
C19 C 0.7275(2) 0.1688(2) 0.65069(19) 0.0420(10) Uani 1 1 d . . . . .
C60 C 0.4939(2) 0.3277(2) 0.5859(2) 0.0415(10) Uani 1 1 d . . . . .
C43 C 0.5288(3) 0.2534(3) 0.7466(2) 0.0562(13) Uani 1 1 d . . . . .
C2 C 0.7575(2) 0.3816(2) 0.6647(2) 0.0457(11) Uani 1 1 d . . . . .
C32 C 0.5230(2) -0.0714(2) 0.6818(2) 0.0464(11) Uani 1 1 d . . . . .
C42 C 0.5135(2) 0.2921(2) 0.6492(2) 0.0440(11) Uani 1 1 d . . . . .
C26 C 0.4113(2) -0.0032(2) 0.5469(2) 0.0464(11) Uani 1 1 d . . . . .
H26 H 0.406296 -0.056229 0.558872 0.056 Uiso 1 1 calc R . . . .
C22 C 0.6929(2) 0.0118(2) 0.6471(2) 0.0471(11) Uani 1 1 d . . . . .
H22 H 0.680714 -0.042320 0.645701 0.056 Uiso 1 1 calc R . . . .
C48 C 0.5772(2) 0.2223(3) 0.7246(2) 0.0472(11) Uani 1 1 d . . . . .
C66 C 0.6384(2) 0.2445(3) 0.4157(2) 0.0479(11) Uani 1 1 d . . . . .
C20 C 0.7753(2) 0.1134(2) 0.6740(2) 0.0484(11) Uani 1 1 d . . . . .
H20 H 0.819507 0.128710 0.690977 0.058 Uiso 1 1 calc R . . . .
C28 C 0.3657(2) 0.1211(2) 0.4980(2) 0.0443(11) Uani 1 1 d . . . . .
H28 H 0.328096 0.150054 0.475410 0.053 Uiso 1 1 calc R . . . .
C70 C 0.7037(2) 0.1491(2) 0.4909(2) 0.0475(11) Uani 1 1 d . . . . .
H70 H 0.714629 0.121916 0.530243 0.057 Uiso 1 1 calc R . . . .
C31 C 0.5444(2) -0.0741(2) 0.6227(2) 0.0482(11) Uani 1 1 d . . . . .
H31A H 0.591023 -0.088255 0.634457 0.058 Uiso 1 1 calc R . . . .
H31B H 0.519329 -0.115170 0.593619 0.058 Uiso 1 1 calc R . . . .
C61 C 0.4439(2) 0.3806(3) 0.5585(2) 0.0519(12) Uani 1 1 d . . . . .
H61 H 0.416093 0.399575 0.581197 0.062 Uiso 1 1 calc R . . . .
C27 C 0.3591(2) 0.0423(3) 0.5155(2) 0.0487(11) Uani 1 1 d . . . . .
H27 H 0.316778 0.019981 0.505202 0.058 Uiso 1 1 calc R . . . .
C63 C 0.4764(2) 0.3788(3) 0.4636(2) 0.0537(12) Uani 1 1 d . . . . .
H63 H 0.470779 0.395878 0.421444 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6785(2) 0.5124(3) 0.6481(2) 0.0531(12) Uani 1 1 d . . . . .
H5 H 0.652088 0.558230 0.643820 0.064 Uiso 1 1 calc R . . . .
C73 C 0.6295(2) 0.4259(3) 0.3964(2) 0.0516(12) Uani 1 1 d . . . . .
C50 C 0.3753(3) 0.2744(3) 0.6980(2) 0.0557(12) Uani 1 1 d . . . . .
C21 C 0.7572(2) 0.0339(3) 0.6721(2) 0.0514(12) Uani 1 1 d . . . . .
H21 H 0.789571 -0.005277 0.688155 0.062 Uiso 1 1 calc R . . . .
C6 C 0.6492(2) 0.4395(2) 0.6307(2) 0.0498(11) Uani 1 1 d . . . . .
H6 H 0.603361 0.434491 0.613887 0.060 Uiso 1 1 calc R . . . .
C33 C 0.5012(2) -0.1394(3) 0.7028(2) 0.0544(12) Uani 1 1 d . . . . .
H33 H 0.499788 -0.187672 0.680552 0.065 Uiso 1 1 calc R . . . .
C47 C 0.6274(2) 0.1771(3) 0.7640(2) 0.0584(13) Uani 1 1 d . . . . .
H47 H 0.661626 0.157014 0.749810 0.070 Uiso 1 1 calc R . . . .
C74 C 0.6471(2) 0.4752(3) 0.3544(2) 0.0520(12) Uani 1 1 d . . . . .
H74 H 0.626455 0.469231 0.310212 0.062 Uiso 1 1 calc R . . . .
C72 C 0.5768(3) 0.3658(3) 0.3730(2) 0.0573(13) Uani 1 1 d . . . . .
H72A H 0.534462 0.389758 0.371240 0.069 Uiso 1 1 calc R . . . .
H72B H 0.574675 0.349554 0.329498 0.069 Uiso 1 1 calc R . . . .
C62 C 0.4362(3) 0.4047(3) 0.4965(2) 0.0613(14) Uani 1 1 d . . . . .
H62 H 0.402001 0.440154 0.476548 0.074 Uiso 1 1 calc R . . . .
C67 C 0.6712(3) 0.2290(3) 0.3725(2) 0.0598(13) Uani 1 1 d . . . . .
H67 H 0.660844 0.255845 0.333028 0.072 Uiso 1 1 calc R . . . .
C9 C 0.8712(2) 0.2643(3) 0.6299(2) 0.0563(13) Uani 1 1 d . . . . .
C64 C 0.5261(2) 0.3264(2) 0.4939(2) 0.0441(11) Uani 1 1 d . . . . .
C3 C 0.7871(2) 0.4548(3) 0.6804(2) 0.0540(12) Uani 1 1 d . . . . .
H3 H 0.833027 0.460250 0.696166 0.065 Uiso 1 1 calc R . . . .
C69 C 0.7359(2) 0.1340(3) 0.4474(2) 0.0537(12) Uani 1 1 d . . . . .
H69 H 0.770102 0.096335 0.457320 0.064 Uiso 1 1 calc R . . . .
C8 C 0.8522(2) 0.2857(3) 0.6872(2) 0.0479(11) Uani 1 1 d . . . . .
H8A H 0.861842 0.240697 0.717194 0.058 Uiso 1 1 calc R . . . .
H8B H 0.878431 0.331452 0.708533 0.058 Uiso 1 1 calc R . . . .
C77 C 0.7087(2) 0.4934(3) 0.4821(2) 0.0579(13) Uani 1 1 d . . . . .
H77 H 0.730194 0.498102 0.526214 0.069 Uiso 1 1 calc R . . . .
C75 C 0.6941(2) 0.5329(3) 0.3754(2) 0.0580(13) Uani 1 1 d . . . . .
H75 H 0.705312 0.565595 0.345480 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7460(2) 0.5198(3) 0.6717(2) 0.0534(12) Uani 1 1 d . . . . .
H4 H 0.764340 0.570874 0.682226 0.064 Uiso 1 1 calc R . . . .
C78 C 0.6616(3) 0.4370(3) 0.4607(2) 0.0612(13) Uani 1 1 d . . . . .
H78 H 0.650442 0.404315 0.490674 0.073 Uiso 1 1 calc R . . . .
C68 C 0.7196(3) 0.1726(3) 0.3890(3) 0.0622(13) Uani 1 1 d . . . . .
H68 H 0.742489 0.159675 0.359949 0.075 Uiso 1 1 calc R . . . .
C79 C 0.7782(2) 0.6067(3) 0.4670(2) 0.0615(13) Uani 1 1 d . . . . .
C49 C 0.4292(2) 0.3343(3) 0.7027(2) 0.0603(13) Uani 1 1 d . . . . .
H49A H 0.413867 0.373790 0.668370 0.072 Uiso 1 1 calc R . . . .
H49B H 0.438883 0.362628 0.743572 0.072 Uiso 1 1 calc R . . . .
C55 C 0.3340(3) 0.2818(3) 0.7340(3) 0.0694(15) Uani 1 1 d . . . . .
H55 H 0.340501 0.324044 0.763511 0.083 Uiso 1 1 calc R . . . .
C35 C 0.4823(3) -0.0688(3) 0.7909(3) 0.0642(14) Uani 1 1 d . . . . .
C44 C 0.5258(3) 0.2391(3) 0.8077(2) 0.0668(15) Uani 1 1 d . . . . .
H44 H 0.491785 0.259705 0.821885 0.080 Uiso 1 1 calc R . . . .
C53 C 0.2707(3) 0.1672(3) 0.6850(3) 0.0670(14) Uani 1 1 d . . . . .
C52 C 0.3140(3) 0.1592(3) 0.6504(3) 0.0733(15) Uani 1 1 d . . . . .
H52 H 0.308308 0.116758 0.621167 0.088 Uiso 1 1 calc R . . . .
C51 C 0.3648(3) 0.2107(3) 0.6570(3) 0.0709(15) Uani 1 1 d . . . . .
H51 H 0.393590 0.202338 0.632676 0.085 Uiso 1 1 calc R . . . .
C10 C 0.9175(3) 0.2084(3) 0.6326(3) 0.0714(15) Uani 1 1 d . . . . .
H10 H 0.936652 0.180497 0.670929 0.086 Uiso 1 1 calc R . . . .
C54 C 0.2831(3) 0.2297(3) 0.7286(3) 0.0724(16) Uani 1 1 d . . . . .
H54 H 0.256144 0.236443 0.754993 0.087 Uiso 1 1 calc R . . . .
C82 C 0.8423(3) 0.5656(3) 0.5044(3) 0.0712(15) Uani 1 1 d . . . . .
H82A H 0.835858 0.537227 0.540577 0.107 Uiso 1 1 calc GR . . . .
H82B H 0.876454 0.605446 0.519735 0.107 Uiso 1 1 calc GR . . . .
H82C H 0.855195 0.528155 0.476780 0.107 Uiso 1 1 calc GR . . . .
C80 C 0.7547(3) 0.6629(3) 0.5087(3) 0.0814(17) Uani 1 1 d . . . . .
H80A H 0.713360 0.686748 0.484005 0.122 Uiso 1 1 calc GR . . . .
H80B H 0.787097 0.704553 0.524537 0.122 Uiso 1 1 calc GR . . . .
H80C H 0.748365 0.633634 0.544513 0.122 Uiso 1 1 calc GR . . . .
C36 C 0.5059(3) -0.0007(3) 0.7686(3) 0.0742(16) Uani 1 1 d . . . . .
H36 H 0.507937 0.047712 0.790805 0.089 Uiso 1 1 calc R . . . .
C34 C 0.4813(2) -0.1370(3) 0.7571(3) 0.0668(15) Uani 1 1 d . . . . .
H34 H 0.466504 -0.184452 0.771155 0.080 Uiso 1 1 calc R . . . .
C81 C 0.7911(3) 0.6561(3) 0.4140(3) 0.0767(16) Uani 1 1 d . . . . .
H81A H 0.805091 0.621193 0.385365 0.115 Uiso 1 1 calc GR . . . .
H81B H 0.825245 0.694916 0.432524 0.115 Uiso 1 1 calc GR . . . .
H81C H 0.751127 0.683569 0.390304 0.115 Uiso 1 1 calc GR . . . .
C37 C 0.5259(3) -0.0024(3) 0.7157(3) 0.0666(14) Uani 1 1 d . . . . .
H37 H 0.542052 0.044497 0.702249 0.080 Uiso 1 1 calc R . . . .
C38 C 0.4587(3) -0.0643(4) 0.8483(3) 0.0812(17) Uani 1 1 d . . . . .
C45 C 0.5750(3) 0.1933(3) 0.8462(3) 0.0785(17) Uani 1 1 d . . . . .
H45 H 0.574951 0.182009 0.888142 0.094 Uiso 1 1 calc R . . . .
C14 C 0.8439(3) 0.3014(4) 0.5729(3) 0.0824(18) Uani 1 1 d . . . . .
H14 H 0.810402 0.339116 0.569426 0.099 Uiso 1 1 calc R . . . .
C46 C 0.6253(3) 0.1629(3) 0.8249(2) 0.0740(16) Uani 1 1 d . . . . .
H46 H 0.658600 0.131989 0.852824 0.089 Uiso 1 1 calc R . . . .
C56 C 0.2135(3) 0.1103(3) 0.6759(3) 0.0785(16) Uani 1 1 d . . . . .
C12 C 0.9096(4) 0.2316(6) 0.5219(4) 0.108(2) Uani 1 1 d . U . . .
C41 C 0.3992(4) -0.0103(4) 0.8321(3) 0.106(2) Uani 1 1 d . U . . .
H41A H 0.363956 -0.034364 0.798272 0.159 Uiso 1 1 calc GR . . . .
H41B H 0.410467 0.041088 0.818014 0.159 Uiso 1 1 calc GR . . . .
H41C H 0.385061 -0.003092 0.869758 0.159 Uiso 1 1 calc GR . . . .
C11 C 0.9370(3) 0.1917(4) 0.5785(4) 0.098(2) Uani 1 1 d . U . . .
H11 H 0.969284 0.152607 0.580976 0.118 Uiso 1 1 calc R . . . .
C40 C 0.4416(4) -0.1451(4) 0.8692(4) 0.112(3) Uani 1 1 d . U . . .
H40A H 0.480164 -0.179080 0.880036 0.167 Uiso 1 1 calc GR . . . .
H40B H 0.407085 -0.169252 0.834701 0.167 Uiso 1 1 calc GR . . . .
H40C H 0.426485 -0.138850 0.906371 0.167 Uiso 1 1 calc GR . . . .
C17 C 1.0057(4) 0.2320(7) 0.4816(4) 0.148(4) Uani 1 1 d . U . . .
H17A H 1.013585 0.288295 0.491259 0.222 Uiso 1 1 calc GR . . . .
H17B H 1.020775 0.218097 0.445487 0.222 Uiso 1 1 calc GR . . . .
H17C H 1.029447 0.200508 0.518493 0.222 Uiso 1 1 calc GR . . . .
C13 C 0.8637(4) 0.2857(6) 0.5206(3) 0.111(2) Uani 1 1 d . U . . .
H13 H 0.844204 0.313880 0.482535 0.133 Uiso 1 1 calc R . . . .
C16 C 0.9146(4) 0.1435(7) 0.4365(5) 0.168(4) Uani 1 1 d . U . . .
H16A H 0.936326 0.100280 0.464442 0.252 Uiso 1 1 calc GR . . . .
H16B H 0.925135 0.140525 0.396656 0.252 Uiso 1 1 calc GR . . . .
H16C H 0.867427 0.138878 0.427904 0.252 Uiso 1 1 calc GR . . . .
C39 C 0.5125(4) -0.0310(6) 0.9042(3) 0.137(3) Uani 1 1 d . U . . .
H39A H 0.499352 -0.034441 0.942628 0.205 Uiso 1 1 calc GR . . . .
H39B H 0.520334 0.024450 0.895851 0.205 Uiso 1 1 calc GR . . . .
H39C H 0.552494 -0.061499 0.909912 0.205 Uiso 1 1 calc GR . . . .
C15 C 0.9356(4) 0.2155(7) 0.4658(4) 0.143(3) Uani 1 1 d . U . . .
C58 C 0.1645(4) 0.1372(5) 0.7074(5) 0.131(3) Uani 1 1 d . U . . .
H58A H 0.149272 0.190360 0.692506 0.196 Uiso 1 1 calc GR . . . .
H58B H 0.184866 0.138127 0.753369 0.196 Uiso 1 1 calc GR . . . .
H58C H 0.127613 0.100578 0.696774 0.196 Uiso 1 1 calc GR . . . .
C59 C 0.1730(5) 0.1072(7) 0.6058(4) 0.171(5) Uani 1 1 d . U . . .
H59A H 0.159865 0.160866 0.590523 0.256 Uiso 1 1 calc GR . . . .
H59B H 0.134227 0.074716 0.600917 0.256 Uiso 1 1 calc GR . . . .
H59C H 0.199174 0.084042 0.581101 0.256 Uiso 1 1 calc GR . . . .
C57 C 0.2357(4) 0.0315(4) 0.6997(7) 0.177(5) Uani 1 1 d . U . . .
H57A H 0.257454 0.034190 0.745467 0.266 Uiso 1 1 calc GR . . . .
H57B H 0.266315 0.011759 0.678493 0.266 Uiso 1 1 calc GR . . . .
H57C H 0.198355 -0.004260 0.691267 0.266 Uiso 1 1 calc GR . . . .
C18 C 0.8965(6) 0.2748(8) 0.4057(4) 0.191(5) Uani 1 1 d . U . . .
H18A H 0.849698 0.264523 0.394007 0.286 Uiso 1 1 calc GR . . . .
H18B H 0.911970 0.264332 0.369233 0.286 Uiso 1 1 calc GR . . . .
H18C H 0.905108 0.330070 0.418688 0.286 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.83279(8) 0.24871(7) 0.84616(6) 0.0718(4) Uani 1 1 d . . . . .
Cl1 Cl 0.54177(8) 0.50915(10) 0.73719(8) 0.0899(5) Uani 1 1 d . . . . .
O8 O 0.7984(2) 0.19674(18) 0.79570(16) 0.0731(11) Uani 1 1 d . . . . .
O6 O 0.8251(3) 0.2240(2) 0.90311(19) 0.0986(15) Uani 1 1 d . . . . .
O5 O 0.8152(2) 0.32650(19) 0.82806(19) 0.0897(13) Uani 1 1 d . . . . .
O7 O 0.9044(2) 0.2447(3) 0.8573(2) 0.0935(13) Uani 1 1 d . . . . .
O4 O 0.51284(18) 0.4841(2) 0.67379(18) 0.0810(11) Uani 1 1 d . . . . .
O1 O 0.4927(2) 0.5205(3) 0.7678(2) 0.1124(16) Uani 1 1 d . . . . .
O2 O 0.5751(2) 0.5813(3) 0.7377(3) 0.1276(19) Uani 1 1 d . . . . .
O3 O 0.5901(3) 0.4517(4) 0.7690(3) 0.135(2) Uani 1 1 d . . . . .
O1E O 0.1933(4) 0.0089(5) 0.4558(3) 0.162(3) Uani 1 1 d . U . . .
C2E C 0.1796(5) 0.1332(4) 0.3925(5) 0.168(4) Uani 1 1 d . U . . .
H2EA H 0.173534 0.183074 0.412343 0.253 Uiso 1 1 calc GR . . . .
H2EB H 0.152771 0.133161 0.347990 0.253 Uiso 1 1 calc GR . . . .
H2EC H 0.225497 0.127403 0.394879 0.253 Uiso 1 1 calc GR . . . .
C1E C 0.1577(6) 0.0580(9) 0.4301(5) 0.166(4) Uani 1 1 d . U . . .
C3E C 0.0880(6) 0.0450(10) 0.4234(6) 0.226(6) Uani 1 1 d . U . . .
H3EA H 0.075718 -0.008874 0.408147 0.338 Uiso 1 1 calc GR . . . .
H3EB H 0.061550 0.083030 0.392948 0.338 Uiso 1 1 calc GR . . . .
H3EC H 0.080736 0.052252 0.464506 0.338 Uiso 1 1 calc GR . . . .


_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 N3 1.968(3) . ?
Fe1 N4 1.964(4) . ?
Fe1 N5 1.908(3) . ?
Fe1 N1 1.956(3) . ?
Fe1 N6 1.965(4) . ?
Fe1 N2 1.908(3) . ?
N8 C24 1.366(5) . ?
N8 C25 1.391(5) . ?
N8 C31 1.472(5) . ?
N3 C24 1.341(5) . ?
N3 C30 1.393(5) . ?
N7 C1 1.359(6) . ?
N7 C2 1.385(5) . ?
N7 C8 1.474(6) . ?
N4 C42 1.336(5) . ?
N4 C48 1.377(6) . ?
N5 C60 1.354(5) . ?
N5 C64 1.346(5) . ?
N10 C65 1.350(6) . ?
N10 C66 1.383(6) . ?
N10 C72 1.468(5) . ?
N9 C43 1.378(6) . ?
N9 C42 1.346(6) . ?
N9 C49 1.463(6) . ?
N1 C7 1.389(5) . ?
N1 C1 1.336(6) . ?
N6 C71 1.395(6) . ?
N6 C65 1.344(5) . ?
N2 C23 1.362(5) . ?
N2 C19 1.359(5) . ?
C24 C23 1.456(6) . ?
C71 C66 1.417(6) . ?
C71 C70 1.396(6) . ?
C25 C30 1.404(6) . ?
C25 C26 1.391(6) . ?
C65 C64 1.474(6) . ?
C23 C22 1.386(6) . ?
C7 C2 1.404(6) . ?
C7 C6 1.392(6) . ?
C30 C29 1.393(6) . ?
C1 C19 1.466(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(6) . ?
C76 C77 1.385(7) . ?
C76 C75 1.407(7) . ?
C76 C79 1.536(7) . ?
C19 C20 1.372(6) . ?
C60 C42 1.466(6) . ?
C60 C61 1.391(6) . ?
C43 C48 1.385(7) . ?
C43 C44 1.397(7) . ?
C2 C3 1.389(6) . ?
C32 C31 1.517(6) . ?
C32 C33 1.376(6) . ?
C32 C37 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(6) . ?
C48 C47 1.396(6) . ?
C66 C67 1.380(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.407(6) . ?
C70 H70 0.9500 . ?
C70 C69 1.373(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C62 1.396(7) . ?
C27 H27 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.366(7) . ?
C63 C64 1.396(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C5 C4 1.396(7) . ?
C73 C74 1.388(6) . ?
C73 C72 1.496(6) . ?
C73 C78 1.396(7) . ?
C50 C49 1.524(7) . ?
C50 C55 1.371(7) . ?
C50 C51 1.384(7) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C62 H62 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.380(7) . ?
C9 C8 1.494(7) . ?
C9 C10 1.364(7) . ?
C9 C14 1.372(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.396(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C77 H77 0.9500 . ?
C77 C78 1.370(7) . ?
C75 H75 0.9500 . ?
C4 H4 0.9500 . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C79 C82 1.546(7) . ?
C79 C80 1.518(7) . ?
C79 C81 1.534(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.384(8) . ?
C35 C36 1.411(7) . ?
C35 C34 1.373(8) . ?
C35 C38 1.510(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(7) . ?
C53 C52 1.384(7) . ?
C53 C54 1.404(8) . ?
C53 C56 1.531(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.374(8) . ?
C51 H51 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.417(9) . ?
C54 H54 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.368(7) . ?
C34 H34 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C41 1.527(8) . ?
C38 C40 1.524(9) . ?
C38 C39 1.525(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.408(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(9) . ?
C46 H46 0.9500 . ?
C56 C58 1.503(9) . ?
C56 C59 1.536(10) . ?
C56 C57 1.460(9) . ?
C12 C11 1.388(11) . ?
C12 C13 1.343(11) . ?
C12 C15 1.539(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C11 H11 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.473(11) . ?
C13 H13 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.389(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C15 C18 1.676(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl2 O8 1.439(3) . ?
Cl2 O6 1.388(4) . ?
Cl2 O5 1.394(4) . ?
Cl2 O7 1.491(5) . ?
Cl1 O4 1.418(4) . ?
Cl1 O1 1.435(5) . ?
Cl1 O2 1.415(5) . ?
Cl1 O3 1.443(5) . ?
O1E C1E 1.156(11) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C2E C1E 1.667(16) . ?
C1E C3E 1.483(15) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 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
N4 Fe1 N3 90.12(14) . . ?
N4 Fe1 N6 161.16(14) . . ?
N5 Fe1 N3 97.99(14) . . ?
N5 Fe1 N4 80.23(15) . . ?
N5 Fe1 N1 101.44(14) . . ?
N5 Fe1 N6 80.96(15) . . ?
N5 Fe1 N2 177.77(14) . . ?
N1 Fe1 N3 160.46(14) . . ?
N1 Fe1 N4 91.11(15) . . ?
N1 Fe1 N6 91.70(14) . . ?
N6 Fe1 N3 93.40(14) . . ?
N2 Fe1 N3 80.40(14) . . ?
N2 Fe1 N4 101.27(14) . . ?
N2 Fe1 N1 80.23(14) . . ?
N2 Fe1 N6 97.57(15) . . ?
C24 N8 C25 106.9(3) . . ?
C24 N8 C31 129.5(4) . . ?
C25 N8 C31 122.0(3) . . ?
C24 N3 Fe1 113.4(3) . . ?
C24 N3 C30 106.7(3) . . ?
C30 N3 Fe1 138.1(3) . . ?
C1 N7 C2 107.2(3) . . ?
C1 N7 C8 126.9(4) . . ?
C2 N7 C8 125.1(4) . . ?
C42 N4 Fe1 114.6(3) . . ?
C42 N4 C48 105.7(4) . . ?
C48 N4 Fe1 139.4(3) . . ?
C60 N5 Fe1 119.6(3) . . ?
C64 N5 Fe1 119.5(3) . . ?
C64 N5 C60 120.8(4) . . ?
C65 N10 C66 107.2(4) . . ?
C65 N10 C72 127.4(4) . . ?
C66 N10 C72 120.1(4) . . ?
C43 N9 C49 121.9(4) . . ?
C42 N9 C43 106.6(4) . . ?
C42 N9 C49 131.3(4) . . ?
C7 N1 Fe1 139.4(3) . . ?
C1 N1 Fe1 114.3(3) . . ?
C1 N1 C7 106.3(4) . . ?
C71 N6 Fe1 139.9(3) . . ?
C65 N6 Fe1 113.9(3) . . ?
C65 N6 C71 105.7(4) . . ?
C23 N2 Fe1 119.8(3) . . ?
C19 N2 Fe1 119.7(3) . . ?
C19 N2 C23 120.4(3) . . ?
N8 C24 C23 131.7(3) . . ?
N3 C24 N8 111.6(3) . . ?
N3 C24 C23 116.8(3) . . ?
N6 C71 C66 108.1(4) . . ?
N6 C71 C70 131.7(4) . . ?
C70 C71 C66 120.1(4) . . ?
N8 C25 C30 106.8(3) . . ?
C26 C25 N8 130.9(4) . . ?
C26 C25 C30 122.3(4) . . ?
N10 C65 C64 131.6(4) . . ?
N6 C65 N10 112.6(4) . . ?
N6 C65 C64 115.8(4) . . ?
N2 C23 C24 108.6(3) . . ?
N2 C23 C22 120.5(4) . . ?
C22 C23 C24 130.9(4) . . ?
N1 C7 C2 108.4(4) . . ?
N1 C7 C6 130.5(4) . . ?
C6 C7 C2 121.0(4) . . ?
N3 C30 C25 108.1(3) . . ?
N3 C30 C29 131.4(4) . . ?
C29 C30 C25 120.6(4) . . ?
N7 C1 C19 131.6(4) . . ?
N1 C1 N7 111.8(4) . . ?
N1 C1 C19 116.3(4) . . ?
C30 C29 H29 121.4 . . ?
C28 C29 C30 117.2(4) . . ?
C28 C29 H29 121.4 . . ?
C77 C76 C75 117.4(4) . . ?
C77 C76 C79 119.0(4) . . ?
C75 C76 C79 123.6(4) . . ?
N2 C19 C1 108.4(3) . . ?
N2 C19 C20 121.2(4) . . ?
C20 C19 C1 130.3(4) . . ?
N5 C60 C42 109.3(4) . . ?
N5 C60 C61 120.8(4) . . ?
C61 C60 C42 129.8(4) . . ?
N9 C43 C48 106.8(4) . . ?
N9 C43 C44 130.6(5) . . ?
C48 C43 C44 122.6(5) . . ?
N7 C2 C7 106.3(3) . . ?
N7 C2 C3 131.8(4) . . ?
C3 C2 C7 121.8(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 C37 119.1(5) . . ?
C37 C32 C31 121.4(4) . . ?
N4 C42 N9 112.1(4) . . ?
N4 C42 C60 115.7(4) . . ?
N9 C42 C60 132.2(4) . . ?
C25 C26 H26 121.9 . . ?
C27 C26 C25 116.3(4) . . ?
C27 C26 H26 121.9 . . ?
C23 C22 H22 120.6 . . ?
C21 C22 C23 118.7(4) . . ?
C21 C22 H22 120.6 . . ?
N4 C48 C43 108.7(4) . . ?
N4 C48 C47 130.4(4) . . ?
C43 C48 C47 120.8(4) . . ?
N10 C66 C71 106.4(4) . . ?
C67 C66 N10 131.8(4) . . ?
C67 C66 C71 121.8(4) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(4) . . ?
C21 C20 H20 120.8 . . ?
C29 C28 H28 119.4 . . ?
C29 C28 C27 121.1(4) . . ?
C27 C28 H28 119.4 . . ?
C71 C70 H70 121.3 . . ?
C69 C70 C71 117.5(4) . . ?
C69 C70 H70 121.3 . . ?
N8 C31 C32 110.5(3) . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C60 C61 H61 121.3 . . ?
C60 C61 C62 117.5(4) . . ?
C62 C61 H61 121.3 . . ?
C26 C27 C28 122.5(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C62 C63 H63 121.1 . . ?
C62 C63 C64 117.8(4) . . ?
C64 C63 H63 121.1 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C74 C73 C72 120.7(4) . . ?
C74 C73 C78 116.9(4) . . ?
C78 C73 C72 122.3(4) . . ?
C55 C50 C49 121.2(5) . . ?
C55 C50 C51 116.7(5) . . ?
C51 C50 C49 122.1(5) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.3(4) . . ?
C5 C6 H6 121.4 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(5) . . ?
C34 C33 H33 120.2 . . ?
C48 C47 H47 121.4 . . ?
C46 C47 C48 117.1(5) . . ?
C46 C47 H47 121.4 . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.5(4) . . ?
C75 C74 H74 119.3 . . ?
N10 C72 C73 111.6(4) . . ?
N10 C72 H72A 109.3 . . ?
N10 C72 H72B 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.9(4) . . ?
C63 C62 H62 119.0 . . ?
C66 C67 H67 121.5 . . ?
C68 C67 C66 117.0(5) . . ?
C68 C67 H67 121.5 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 C14 117.4(5) . . ?
C14 C9 C8 121.4(5) . . ?
N5 C64 C65 109.7(4) . . ?
N5 C64 C63 121.1(4) . . ?
C63 C64 C65 129.2(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 H3 121.8 . . ?
C70 C69 H69 119.1 . . ?
C70 C69 C68 121.8(5) . . ?
C68 C69 H69 119.1 . . ?
N7 C8 C9 111.8(4) . . ?
N7 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.1(5) . . ?
C78 C77 H77 119.4 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 C76 120.9(5) . . ?
C74 C75 H75 119.5 . . ?
C5 C4 H4 118.9 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 H4 118.9 . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.2(5) . . ?
C77 C78 H78 118.9 . . ?
C67 C68 C69 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C76 C79 C82 109.3(4) . . ?
C80 C79 C76 108.8(4) . . ?
C80 C79 C82 111.4(5) . . ?
C80 C79 C81 107.4(5) . . ?
C81 C79 C76 111.6(4) . . ?
C81 C79 C82 108.3(4) . . ?
N9 C49 C50 112.6(4) . . ?
N9 C49 H49A 109.1 . . ?
N9 C49 H49B 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C50 C55 H55 119.0 . . ?
C50 C55 C54 122.1(5) . . ?
C54 C55 H55 119.0 . . ?
C36 C35 C38 120.4(5) . . ?
C34 C35 C36 116.2(5) . . ?
C34 C35 C38 123.4(5) . . ?
C43 C44 H44 121.8 . . ?
C45 C44 C43 116.3(5) . . ?
C45 C44 H44 121.8 . . ?
C52 C53 C54 115.9(5) . . ?
C52 C53 C56 121.4(5) . . ?
C54 C53 C56 122.7(5) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 C53 122.1(5) . . ?
C51 C52 H52 119.0 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 H51 119.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C55 C54 C53 121.2(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.5(5) . . ?
C35 C34 H34 118.7 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(5) . . ?
C36 C37 H37 119.6 . . ?
C35 C38 C41 107.9(5) . . ?
C35 C38 C40 112.8(5) . . ?
C35 C38 C39 109.5(5) . . ?
C40 C38 C41 110.0(5) . . ?
C40 C38 C39 106.3(6) . . ?
C39 C38 C41 110.3(6) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.6(5) . . ?
C46 C45 H45 119.2 . . ?
C9 C14 H14 119.0 . . ?
C9 C14 C13 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C47 C46 C45 121.5(5) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C53 C56 C59 109.9(5) . . ?
C58 C56 C53 113.8(5) . . ?
C58 C56 C59 102.6(7) . . ?
C57 C56 C53 111.3(6) . . ?
C57 C56 C58 108.0(7) . . ?
C57 C56 C59 111.0(8) . . ?
C11 C12 C15 119.1(9) . . ?
C13 C12 C11 117.3(7) . . ?
C13 C12 C15 123.6(9) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.0(8) . . ?
C12 C13 H13 119.0 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C12 C15 C18 108.6(9) . . ?
C17 C15 C12 112.1(7) . . ?
C17 C15 C18 107.9(8) . . ?
C16 C15 C12 112.7(8) . . ?
C16 C15 C17 116.3(9) . . ?
C16 C15 C18 98.0(8) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 . . ?
O8 Cl2 O7 111.4(3) . . ?
O6 Cl2 O8 110.3(2) . . ?
O6 Cl2 O5 116.6(3) . . ?
O6 Cl2 O7 104.0(3) . . ?
O5 Cl2 O8 108.8(2) . . ?
O5 Cl2 O7 105.6(3) . . ?
O4 Cl1 O1 110.1(3) . . ?
O4 Cl1 O3 108.6(3) . . ?
O1 Cl1 O3 112.8(4) . . ?
O2 Cl1 O4 109.6(3) . . ?
O2 Cl1 O1 109.1(3) . . ?
O2 Cl1 O3 106.6(3) . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
O1E C1E C2E 123.2(11) . . ?
O1E C1E C3E 116.4(15) . . ?
C3E C1E C2E 119.8(11) . . ?
C1E C3E H3EA 109.5 . . ?
C1E C3E H3EB 109.5 . . ?
C1E C3E H3EC 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb252
_database_code_depnum_ccdc_archive 'CCDC 2017391'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Search Results Web results  Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-07-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H114 Fe N10, 2(B F4)'
_chemical_formula_sum            'C98 H114 B2 F8 Fe N10'
_chemical_formula_weight         1661.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8365(2)
_cell_length_b                   18.3000(2)
_cell_length_c                   19.4293(3)
_cell_angle_alpha                67.5660(10)
_cell_angle_beta                 83.7780(10)
_cell_angle_gamma                72.0360(10)
_cell_volume                     4638.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    118791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      72.28
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            182316
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.776
_diffrn_reflns_theta_min         2.730
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14915
_reflns_number_total             18479
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;

_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.893
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         17845
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1318
_refine_ls_restrained_S_all      1.791
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3832
_refine_ls_wR_factor_ref         0.3986
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C91-C93
 1.54 with sigma of 0.003
 C92-C91
 1.54 with sigma of 0.003
 C94-C91
 1.54 with sigma of 0.003
 C95-C98
 1.54 with sigma of 0.003
 C95-C97
 1.54 with sigma of 0.003
 C95-C96
 1.54 with sigma of 0.003
 C15-C18
 1.54 with sigma of 0.003
 C15-C16
 1.54 with sigma of 0.003
 C15-C17
 1.54 with sigma of 0.003
 C19-C22
 1.54 with sigma of 0.003
 C19-C20
 1.54 with sigma of 0.003
 C19-C21
 1.54 with sigma of 0.003
 C46-C47
 1.54 with sigma of 0.003
 C46-C49
 1.54 with sigma of 0.003
 C46-C48
 1.54 with sigma of 0.003
 C42-C44
 1.54 with sigma of 0.003
 C42-C45
 1.54 with sigma of 0.003
 C42-C43
 1.54 with sigma of 0.003
 C64-C65
 1.54 with sigma of 0.003
 C64-C67
 1.54 with sigma of 0.003
 C64-C66
 1.54 with sigma of 0.003
 C68-C69
 1.54 with sigma of 0.003
 C68-C71
 1.54 with sigma of 0.003
 C68-C70
 1.54 with sigma of 0.003
 F5-F7 \\sim F6-F7
 with sigma of 0.04
 B2-F5 \\sim B2-F6 \\sim B2-F7 \\sim B2-F8
 with sigma of 0.02
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C46 \\sim C49 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C92 \\sim C91 \\sim C94 \\sim C93: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C94 \\sim C92 \\sim C93: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C91 \\sim C94 \\sim C92 \\sim C93: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C47 \\sim C46 \\sim C49 \\sim C48: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 N2, C27, C23, Fe1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C91, C94, C92, C93
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C35(H35A,H35B), C57(H57A,H57B), C84(H84A,H84B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C14(H14), C24(H24),
 C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C39(H39),
  C41(H41), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C61(H61),
 C63(H63), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80), C81(H81), C82(H82),
  C86(H86), C88(H88), C90(H90)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C)
;
_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 0.56011(5) 0.73660(4) 0.49864(4) 0.0288(2) Uani 1 1 d . U . . .
N1 N 0.5355(3) 0.8309(2) 0.5299(2) 0.0321(8) Uani 1 1 d . U . . .
N3 N 0.5395(3) 0.6538(2) 0.4659(2) 0.0318(8) Uani 1 1 d . U . . .
N4 N 0.5864(3) 0.8017(2) 0.3956(2) 0.0334(8) Uani 1 1 d . U . . .
N5 N 0.6946(3) 0.7019(2) 0.5029(2) 0.0314(8) Uani 1 1 d . U . . .
N6 N 0.5796(3) 0.6594(2) 0.6034(2) 0.0318(8) Uani 1 1 d . U . . .
N7 N 0.4318(3) 0.9192(2) 0.5750(2) 0.0362(8) Uani 1 1 d . U . . .
N8 N 0.4387(3) 0.6139(3) 0.4209(2) 0.0374(9) Uani 1 1 d . U . . .
N9 N 0.6907(3) 0.8498(2) 0.3133(2) 0.0381(9) Uani 1 1 d . U . . .
N10 N 0.6794(3) 0.5567(2) 0.6898(2) 0.0377(9) Uani 1 1 d . U . . .
C1 C 0.4454(3) 0.8619(3) 0.5432(2) 0.0329(9) Uani 1 1 d . U . . .
C2 C 0.5210(4) 0.9244(3) 0.5825(2) 0.0362(10) Uani 1 1 d . U . . .
C3 C 0.5517(4) 0.9701(3) 0.6135(3) 0.0399(10) Uani 1 1 d . U . . .
H3 H 0.509093 1.004613 0.634815 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6471(4) 0.9624(3) 0.6114(3) 0.0407(10) Uani 1 1 d . U . . .
H4 H 0.669157 0.992524 0.631442 0.049 Uiso 1 1 calc R . . . .
C5 C 0.7122(4) 0.9100(3) 0.5796(3) 0.0382(10) Uani 1 1 d . U . . .
H5 H 0.775954 0.907509 0.577453 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6823(3) 0.8621(3) 0.5516(3) 0.0361(10) Uani 1 1 d . U . . .
H6 H 0.725184 0.825938 0.532124 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5864(3) 0.8699(3) 0.5536(2) 0.0317(9) Uani 1 1 d . U . . .
C8 C 0.3477(4) 0.9575(3) 0.6097(3) 0.0424(11) Uani 1 1 d . U . . .
H8A H 0.291784 0.966264 0.582551 0.051 Uiso 1 1 calc R . . . .
H8B H 0.350634 1.011176 0.605871 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3380(4) 0.9062(3) 0.6908(3) 0.0384(10) Uani 1 1 d . U . . .
C10 C 0.4161(4) 0.8481(3) 0.7334(3) 0.0417(11) Uani 1 1 d . U . . .
H10 H 0.475004 0.838694 0.710999 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4078(4) 0.8036(3) 0.8089(3) 0.0440(11) Uani 1 1 d . U . . .
C12 C 0.3192(5) 0.8201(4) 0.8398(3) 0.0547(13) Uani 1 1 d . U . . .
H12 H 0.312748 0.792767 0.890553 0.066 Uiso 1 1 calc R . . . .
C13 C 0.2371(5) 0.8774(4) 0.7972(3) 0.0571(15) Uani 1 1 d . U . . .
C14 C 0.2501(4) 0.9205(3) 0.7236(3) 0.0481(12) Uani 1 1 d . U . . .
H14 H 0.198515 0.960418 0.695018 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4940(4) 0.7432(3) 0.8555(2) 0.0480(12) Uani 1 1 d D U . . .
C16 C 0.5682(4) 0.7036(4) 0.8086(3) 0.0587(15) Uani 1 1 d D U . . .
H16A H 0.536862 0.691862 0.775045 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.610291 0.653198 0.840837 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.603843 0.741046 0.780561 0.088 Uiso 1 1 calc GR . . . .
C17 C 0.5372(5) 0.7905(4) 0.8870(3) 0.0638(16) Uani 1 1 d D U . . .
H17A H 0.552458 0.835233 0.846780 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.593698 0.753696 0.914900 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.492284 0.811971 0.919077 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.4675(6) 0.6724(4) 0.9201(3) 0.0723(19) Uani 1 1 d D U . . .
H18A H 0.430197 0.693751 0.955585 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.524192 0.630910 0.944031 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.431565 0.648576 0.901097 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.1398(4) 0.8900(3) 0.8330(3) 0.0702(18) Uani 1 1 d D U . . .
C20 C 0.1206(7) 0.8056(4) 0.8702(6) 0.102(3) Uani 1 1 d D U . . .
H20A H 0.130198 0.779000 0.834778 0.152 Uiso 1 1 calc GR . . . .
H20B H 0.056419 0.813363 0.887290 0.152 Uiso 1 1 calc GR . . . .
H20C H 0.163193 0.771719 0.911703 0.152 Uiso 1 1 calc GR . . . .
C21 C 0.1345(7) 0.9349(6) 0.8865(5) 0.101(3) Uani 1 1 d D U . . .
H21A H 0.189539 0.908492 0.918424 0.152 Uiso 1 1 calc GR . . . .
H21B H 0.078610 0.932776 0.916213 0.152 Uiso 1 1 calc GR . . . .
H21C H 0.132118 0.991474 0.858400 0.152 Uiso 1 1 calc GR . . . .
C22 C 0.0565(5) 0.9409(7) 0.7774(5) 0.107(3) Uani 1 1 d D U . . .
H22A H 0.063382 0.994894 0.749556 0.160 Uiso 1 1 calc GR . . . .
H22B H -0.002022 0.945968 0.804203 0.160 Uiso 1 1 calc GR . . . .
H22C H 0.056142 0.913647 0.743991 0.160 Uiso 1 1 calc GR . . . .
C23 C 0.3763(3) 0.8334(3) 0.5191(2) 0.0356(9) Uani 1 1 d . U . . .
C24 C 0.2782(4) 0.8599(3) 0.5155(3) 0.0466(12) Uani 1 1 d . U . . .
H24 H 0.244325 0.902516 0.531332 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2317(4) 0.8220(4) 0.4879(4) 0.0553(14) Uani 1 1 d . U . . .
H25 H 0.165929 0.840236 0.484531 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2804(4) 0.7579(3) 0.4653(3) 0.0467(12) Uani 1 1 d . U . . .
H26 H 0.248255 0.732301 0.447363 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3781(3) 0.7324(3) 0.4699(2) 0.0364(9) Uani 1 1 d . U . . .
C28 C 0.4486(3) 0.6674(3) 0.4508(2) 0.0335(9) Uani 1 1 d . U . . .
C29 C 0.5295(4) 0.5638(3) 0.4167(2) 0.0351(9) Uani 1 1 d . U . . .
C30 C 0.5609(4) 0.5002(3) 0.3887(3) 0.0436(11) Uani 1 1 d . U . . .
H30 H 0.519181 0.484639 0.368542 0.052 Uiso 1 1 calc R . . . .
C31 C 0.6566(4) 0.4620(3) 0.3927(3) 0.0435(11) Uani 1 1 d . U . . .
H31 H 0.680139 0.418972 0.375273 0.052 Uiso 1 1 calc R . . . .
C32 C 0.7207(4) 0.4862(3) 0.4225(3) 0.0398(10) Uani 1 1 d . U . . .
H32 H 0.785059 0.458655 0.424248 0.048 Uiso 1 1 calc R . . . .
C33 C 0.6894(3) 0.5494(3) 0.4488(2) 0.0356(9) Uani 1 1 d . U . . .
H33 H 0.731468 0.565318 0.468314 0.043 Uiso 1 1 calc R . . . .
C34 C 0.5920(3) 0.5888(3) 0.4453(2) 0.0340(9) Uani 1 1 d . U . . .
C35 C 0.3549(4) 0.6134(3) 0.3874(3) 0.0405(11) Uani 1 1 d . U . . .
H35A H 0.299540 0.628031 0.416234 0.049 Uiso 1 1 calc R . . . .
H35B H 0.362753 0.558001 0.389325 0.049 Uiso 1 1 calc R . . . .
C36 C 0.3389(3) 0.6728(3) 0.3075(3) 0.0378(10) Uani 1 1 d . U . . .
C37 C 0.4128(4) 0.6931(3) 0.2621(3) 0.0392(10) Uani 1 1 d . U . . .
H37 H 0.473823 0.672062 0.282138 0.047 Uiso 1 1 calc R . . . .
C38 C 0.3986(4) 0.7439(3) 0.1879(3) 0.0410(10) Uani 1 1 d . U . . .
C39 C 0.3076(4) 0.7751(4) 0.1610(3) 0.0545(14) Uani 1 1 d . U . . .
H39 H 0.296662 0.809483 0.111190 0.065 Uiso 1 1 calc R . . . .
C40 C 0.2297(4) 0.7575(4) 0.2054(4) 0.0618(17) Uani 1 1 d . U . . .
C41 C 0.2476(4) 0.7055(3) 0.2781(3) 0.0467(12) Uani 1 1 d . U . . .
H41 H 0.197681 0.691939 0.308464 0.056 Uiso 1 1 calc R . . . .
C42 C 0.4836(3) 0.7622(2) 0.1387(2) 0.0453(11) Uani 1 1 d D U . . .
C43 C 0.5611(4) 0.7658(4) 0.1827(3) 0.0513(13) Uani 1 1 d D U . . .
H43A H 0.533212 0.801685 0.209581 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.607380 0.786720 0.148847 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.591217 0.711388 0.217146 0.077 Uiso 1 1 calc GR . . . .
C44 C 0.4534(5) 0.8464(4) 0.0743(4) 0.075(2) Uani 1 1 d D U . . .
H44A H 0.426300 0.840513 0.034693 0.113 Uiso 1 1 calc GR . . . .
H44B H 0.507780 0.865924 0.056228 0.113 Uiso 1 1 calc GR . . . .
H44C H 0.407335 0.885330 0.091618 0.113 Uiso 1 1 calc GR . . . .
C45 C 0.5263(5) 0.6926(4) 0.1084(4) 0.0632(16) Uani 1 1 d D U . . .
H45A H 0.551418 0.641441 0.148919 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.576197 0.705327 0.074359 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.477921 0.687584 0.082860 0.095 Uiso 1 1 calc GR . . . .
C46 C 0.1287(5) 0.7947(4) 0.1770(4) 0.094(3) Uani 1 1 d D U . . .
C47 C 0.0555(8) 0.8100(14) 0.2364(7) 0.268(10) Uani 1 1 d D U . . .
H47A H 0.013801 0.776537 0.244951 0.402 Uiso 1 1 calc GR . . . .
H47B H 0.019400 0.867279 0.219359 0.402 Uiso 1 1 calc GR . . . .
H47C H 0.087904 0.795850 0.282010 0.402 Uiso 1 1 calc GR . . . .
C48 C 0.1120(6) 0.8781(4) 0.1115(5) 0.092(3) Uani 1 1 d D U . . .
H48A H 0.129286 0.916458 0.126266 0.139 Uiso 1 1 calc GR . . . .
H48B H 0.046309 0.899374 0.097121 0.139 Uiso 1 1 calc GR . . . .
H48C H 0.150045 0.870547 0.070124 0.139 Uiso 1 1 calc GR . . . .
C49 C 0.1057(11) 0.7325(7) 0.1517(12) 0.276(11) Uani 1 1 d D U . . .
H49A H 0.120538 0.744490 0.099941 0.414 Uiso 1 1 calc GR . . . .
H49B H 0.039495 0.736644 0.158809 0.414 Uiso 1 1 calc GR . . . .
H49C H 0.142591 0.677595 0.180513 0.414 Uiso 1 1 calc GR . . . .
C50 C 0.6779(3) 0.7957(3) 0.3827(3) 0.0354(9) Uani 1 1 d . U . . .
C51 C 0.6037(4) 0.8907(3) 0.2799(3) 0.0395(10) Uani 1 1 d . U . . .
C52 C 0.5739(5) 0.9539(3) 0.2108(3) 0.0489(12) Uani 1 1 d . U . . .
H52 H 0.616809 0.976545 0.177519 0.059 Uiso 1 1 calc R . . . .
C53 C 0.4806(5) 0.9807(3) 0.1946(3) 0.0544(14) Uani 1 1 d . U . . .
H53 H 0.459623 1.022081 0.148734 0.065 Uiso 1 1 calc R . . . .
C54 C 0.4128(4) 0.9486(3) 0.2446(3) 0.0459(12) Uani 1 1 d . U . . .
H54 H 0.349004 0.968476 0.231062 0.055 Uiso 1 1 calc R . . . .
C55 C 0.4422(4) 0.8875(3) 0.3133(3) 0.0405(11) Uani 1 1 d . U . . .
H55 H 0.398776 0.865756 0.346684 0.049 Uiso 1 1 calc R . . . .
C56 C 0.5387(4) 0.8592(3) 0.3317(2) 0.0352(9) Uani 1 1 d . U . . .
C57 C 0.7801(4) 0.8578(4) 0.2739(3) 0.0475(12) Uani 1 1 d . U . . .
H57A H 0.831763 0.834222 0.309727 0.057 Uiso 1 1 calc R . . . .
H57B H 0.775302 0.915739 0.247263 0.057 Uiso 1 1 calc R . . . .
C58 C 0.8003(4) 0.8134(4) 0.2194(3) 0.0449(11) Uani 1 1 d . U . . .
C59 C 0.7903(4) 0.8577(3) 0.1442(3) 0.0443(11) Uani 1 1 d . U . . .
H59 H 0.772931 0.915081 0.127045 0.053 Uiso 1 1 calc R . . . .
C60 C 0.8058(4) 0.8183(3) 0.0921(3) 0.0452(11) Uani 1 1 d . U . . .
C61 C 0.8349(4) 0.7318(3) 0.1208(3) 0.0426(11) Uani 1 1 d . U . . .
H61 H 0.845850 0.704444 0.087703 0.051 Uiso 1 1 calc R . . . .
C62 C 0.8481(3) 0.6850(3) 0.1962(3) 0.0405(10) Uani 1 1 d . U . . .
C63 C 0.8305(4) 0.7264(3) 0.2450(3) 0.0427(11) Uani 1 1 d . U . . .
H63 H 0.838652 0.696186 0.295856 0.051 Uiso 1 1 calc R . . . .
C64 C 0.7924(4) 0.8664(3) 0.0079(3) 0.0553(14) Uani 1 1 d D U . . .
C65 C 0.7304(8) 0.8341(7) -0.0256(5) 0.109(3) Uani 1 1 d D U . . .
H65A H 0.759898 0.776485 -0.016228 0.163 Uiso 1 1 calc GR . . . .
H65B H 0.723640 0.864374 -0.078317 0.163 Uiso 1 1 calc GR . . . .
H65C H 0.669050 0.841204 -0.003020 0.163 Uiso 1 1 calc GR . . . .
C66 C 0.8911(5) 0.8583(9) -0.0274(5) 0.138(5) Uani 1 1 d D U . . .
H66A H 0.926699 0.881031 -0.006698 0.206 Uiso 1 1 calc GR . . . .
H66B H 0.884649 0.887846 -0.080274 0.206 Uiso 1 1 calc GR . . . .
H66C H 0.923744 0.801069 -0.017314 0.206 Uiso 1 1 calc GR . . . .
C67 C 0.7340(9) 0.9570(4) -0.0094(5) 0.117(4) Uani 1 1 d D U . . .
H67A H 0.676311 0.959007 0.018404 0.175 Uiso 1 1 calc GR . . . .
H67B H 0.719236 0.983498 -0.061701 0.175 Uiso 1 1 calc GR . . . .
H67C H 0.769948 0.985026 0.004241 0.175 Uiso 1 1 calc GR . . . .
C68 C 0.8781(3) 0.5909(3) 0.2235(2) 0.0450(11) Uani 1 1 d D U . . .
C69 C 0.9221(5) 0.5497(4) 0.3021(3) 0.0576(14) Uani 1 1 d D U . . .
H69A H 0.971387 0.572699 0.304141 0.086 Uiso 1 1 calc GR . . . .
H69B H 0.948383 0.491319 0.313697 0.086 Uiso 1 1 calc GR . . . .
H69C H 0.874183 0.559209 0.337618 0.086 Uiso 1 1 calc GR . . . .
C70 C 0.9512(4) 0.5607(4) 0.1704(3) 0.0643(16) Uani 1 1 d D U . . .
H70A H 0.922730 0.580661 0.122152 0.096 Uiso 1 1 calc GR . . . .
H70B H 0.971974 0.501417 0.189600 0.096 Uiso 1 1 calc GR . . . .
H70C H 1.004589 0.581238 0.166458 0.096 Uiso 1 1 calc GR . . . .
C71 C 0.7909(4) 0.5618(4) 0.2247(3) 0.0517(13) Uani 1 1 d D U . . .
H71A H 0.746122 0.576928 0.259996 0.077 Uiso 1 1 calc GR . . . .
H71B H 0.810207 0.502848 0.238800 0.077 Uiso 1 1 calc GR . . . .
H71C H 0.762109 0.587418 0.176066 0.077 Uiso 1 1 calc GR . . . .
C72 C 0.7451(3) 0.7356(3) 0.4424(3) 0.0360(9) Uani 1 1 d . U . . .
C73 C 0.8422(4) 0.7116(4) 0.4443(3) 0.0444(11) Uani 1 1 d . U . . .
H73 H 0.876190 0.734515 0.402783 0.053 Uiso 1 1 calc R . . . .
C74 C 0.8891(4) 0.6524(4) 0.5094(3) 0.0565(15) Uani 1 1 d . U . . .
H74 H 0.954902 0.636227 0.512246 0.068 Uiso 1 1 calc R . . . .
C75 C 0.8368(4) 0.6177(4) 0.5702(3) 0.0462(12) Uani 1 1 d . U . . .
H75 H 0.867410 0.577595 0.613729 0.055 Uiso 1 1 calc R . . . .
C76 C 0.7405(3) 0.6430(3) 0.5654(3) 0.0355(9) Uani 1 1 d . U . . .
C77 C 0.6711(3) 0.6176(3) 0.6207(2) 0.0342(9) Uani 1 1 d . U . . .
C78 C 0.5909(4) 0.5616(3) 0.7188(3) 0.0371(10) Uani 1 1 d . U . . .
C79 C 0.5577(4) 0.5146(3) 0.7870(3) 0.0458(12) Uani 1 1 d . U . . .
H79 H 0.598970 0.470121 0.822348 0.055 Uiso 1 1 calc R . . . .
C80 C 0.4623(4) 0.5371(3) 0.7991(3) 0.0460(12) Uani 1 1 d . U . . .
H80 H 0.438654 0.507113 0.843679 0.055 Uiso 1 1 calc R . . . .
C81 C 0.3985(4) 0.6043(3) 0.7461(3) 0.0427(11) Uani 1 1 d . U . . .
H81 H 0.334223 0.618517 0.756676 0.051 Uiso 1 1 calc R . . . .
C82 C 0.4310(4) 0.6487(3) 0.6792(3) 0.0374(10) Uani 1 1 d . U . . .
H82 H 0.389037 0.692889 0.644191 0.045 Uiso 1 1 calc R . . . .
C83 C 0.5268(4) 0.6271(3) 0.6645(2) 0.0342(9) Uani 1 1 d . U . . .
C84 C 0.7646(4) 0.5003(3) 0.7346(3) 0.0456(12) Uani 1 1 d . U . . .
H84A H 0.817635 0.492127 0.701767 0.055 Uiso 1 1 calc R . . . .
H84B H 0.754072 0.447111 0.762737 0.055 Uiso 1 1 calc R . . . .
C85 C 0.7886(4) 0.5349(3) 0.7882(3) 0.0411(11) Uani 1 1 d . U . . .
C86 C 0.7821(4) 0.4950(3) 0.8634(3) 0.0474(12) Uani 1 1 d . U . . .
H86 H 0.763272 0.447045 0.881220 0.057 Uiso 1 1 calc R . . . .
C87 C 0.8032(4) 0.5251(4) 0.9132(3) 0.0540(14) Uani 1 1 d . U . . .
C88 C 0.8319(4) 0.5967(4) 0.8846(3) 0.0493(12) Uani 1 1 d . U . . .
H88 H 0.846138 0.617394 0.917651 0.059 Uiso 1 1 calc R . . . .
C89 C 0.8401(4) 0.6378(3) 0.8097(3) 0.0457(11) Uani 1 1 d . U . . .
C90 C 0.8177(4) 0.6059(3) 0.7616(3) 0.0412(10) Uani 1 1 d . U . . .
H90 H 0.822319 0.632715 0.710494 0.049 Uiso 1 1 calc R . . . .
C91 C 0.7976(5) 0.4805(5) 0.9974(3) 0.091(2) Uani 1 1 d D U . . .
C92 C 0.8913(7) 0.4107(10) 1.0214(6) 0.249(9) Uani 1 1 d D U . . .
H92A H 0.878677 0.358216 1.039053 0.373 Uiso 1 1 calc GR . . . .
H92B H 0.920603 0.415662 1.060440 0.373 Uiso 1 1 calc GR . . . .
H92C H 0.933019 0.414799 0.979567 0.373 Uiso 1 1 calc GR . . . .
C93 C 0.7642(15) 0.5425(7) 1.0372(5) 0.237(8) Uani 1 1 d D U . . .
H93A H 0.724187 0.593713 1.004133 0.356 Uiso 1 1 calc GR . . . .
H93B H 0.818187 0.552101 1.051417 0.356 Uiso 1 1 calc GR . . . .
H93C H 0.729241 0.520477 1.080758 0.356 Uiso 1 1 calc GR . . . .
C94 C 0.7216(5) 0.4345(5) 1.0191(4) 0.0749(19) Uani 1 1 d D U . . .
H94A H 0.662687 0.471228 0.994991 0.112 Uiso 1 1 calc GR . . . .
H94B H 0.713615 0.415703 1.072095 0.112 Uiso 1 1 calc GR . . . .
H94C H 0.741248 0.388003 1.003721 0.112 Uiso 1 1 calc GR . . . .
C95 C 0.8686(3) 0.7177(3) 0.7795(3) 0.0535(13) Uani 1 1 d D U . . .
C96 C 0.7827(5) 0.7916(4) 0.7790(4) 0.0756(19) Uani 1 1 d D U . . .
H96A H 0.732541 0.795474 0.749264 0.113 Uiso 1 1 calc GR . . . .
H96B H 0.800921 0.841638 0.758440 0.113 Uiso 1 1 calc GR . . . .
H96C H 0.761041 0.783662 0.829033 0.113 Uiso 1 1 calc GR . . . .
C97 C 0.9034(6) 0.7380(5) 0.6987(3) 0.0746(19) Uani 1 1 d D U . . .
H97A H 0.950404 0.690296 0.694522 0.112 Uiso 1 1 calc GR . . . .
H97B H 0.930585 0.782880 0.685061 0.112 Uiso 1 1 calc GR . . . .
H97C H 0.850950 0.753543 0.666059 0.112 Uiso 1 1 calc GR . . . .
C98 C 0.9498(7) 0.7111(6) 0.8264(5) 0.099(3) Uani 1 1 d D U . . .
H98A H 0.926632 0.710368 0.874678 0.148 Uiso 1 1 calc GR . . . .
H98B H 0.973869 0.757642 0.802078 0.148 Uiso 1 1 calc GR . . . .
H98C H 0.999535 0.661029 0.831751 0.148 Uiso 1 1 calc GR . . . .
F5 F 0.9662(3) 0.3706(3) 0.6188(2) 0.0798(12) Uani 1 1 d D U . . .
F6 F 0.9104(3) 0.4654(3) 0.5041(2) 0.0810(12) Uani 1 1 d D U . . .
F7 F 0.8118(3) 0.4478(3) 0.6029(2) 0.0743(11) Uani 1 1 d D U . . .
F8 F 0.8691(3) 0.3418(3) 0.5564(2) 0.0744(11) Uani 1 1 d D U . . .
B2 B 0.8910(5) 0.4076(5) 0.5711(4) 0.0677(19) Uani 1 1 d D U . . .
F1 F 0.9922(4) 0.1087(4) 0.5875(4) 0.133(2) Uani 1 1 d D U . . .
F2 F 1.1569(4) 0.1069(3) 0.5943(2) 0.0868(13) Uani 1 1 d D U . . .
F3 F 1.0753(4) 0.1617(3) 0.4850(3) 0.127(2) Uani 1 1 d D U . . .
F4 F 1.1167(3) 0.0228(3) 0.5495(3) 0.0815(12) Uani 1 1 d D U . . .
B1 B 1.0806(3) 0.1015(3) 0.5641(3) 0.0425(13) Uani 1 1 d D U . . .
N2 N 0.4297(2) 0.77005(18) 0.49574(19) 0.0246(7) Uani 1 1 d . 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
Fe1 N1 1.961(4) . ?
Fe1 N3 1.963(4) . ?
Fe1 N4 1.969(4) . ?
Fe1 N5 1.899(4) . ?
Fe1 N6 1.976(4) . ?
Fe1 N2 1.840(3) . ?
N1 C1 1.322(6) . ?
N1 C7 1.396(6) . ?
N3 C28 1.339(6) . ?
N3 C34 1.381(6) . ?
N4 C50 1.332(6) . ?
N4 C56 1.373(6) . ?
N5 C72 1.366(6) . ?
N5 C76 1.352(6) . ?
N6 C77 1.342(6) . ?
N6 C83 1.385(6) . ?
N7 C1 1.363(6) . ?
N7 C2 1.382(7) . ?
N7 C8 1.464(6) . ?
N8 C28 1.364(6) . ?
N8 C29 1.390(7) . ?
N8 C35 1.468(6) . ?
N9 C50 1.369(6) . ?
N9 C51 1.366(7) . ?
N9 C57 1.476(6) . ?
N10 C77 1.368(6) . ?
N10 C78 1.362(7) . ?
N10 C84 1.472(6) . ?
C1 C23 1.471(7) . ?
C2 C3 1.397(7) . ?
C2 C7 1.401(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.514(7) . ?
C9 C10 1.390(7) . ?
C9 C14 1.383(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(7) . ?
C11 C12 1.378(8) . ?
C11 C15 1.514(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.428(9) . ?
C13 C14 1.370(8) . ?
C13 C19 1.522(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.537(3) . ?
C15 C17 1.538(3) . ?
C15 C18 1.540(3) . ?
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 1.537(3) . ?
C19 C21 1.536(3) . ?
C19 C22 1.540(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.385(7) . ?
C23 N2 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(7) . ?
C27 C28 1.460(7) . ?
C27 N2 1.409(5) . ?
C29 C30 1.401(7) . ?
C29 C34 1.396(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.417(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.510(7) . ?
C36 C37 1.382(7) . ?
C36 C41 1.387(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(7) . ?
C38 C39 1.369(8) . ?
C38 C42 1.540(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.409(9) . ?
C40 C41 1.369(8) . ?
C40 C46 1.509(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.536(3) . ?
C42 C44 1.538(3) . ?
C42 C45 1.539(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.541(3) . ?
C46 C48 1.537(3) . ?
C46 C49 1.535(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C72 1.466(7) . ?
C51 C52 1.400(7) . ?
C51 C56 1.402(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.347(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.420(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.520(7) . ?
C58 C59 1.372(8) . ?
C58 C63 1.409(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.415(7) . ?
C60 C61 1.400(8) . ?
C60 C64 1.535(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.385(7) . ?
C62 C63 1.384(7) . ?
C62 C68 1.525(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.543(3) . ?
C64 C66 1.537(3) . ?
C64 C67 1.537(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.537(3) . ?
C68 C70 1.539(3) . ?
C68 C71 1.539(3) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.370(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.392(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.389(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.361(7) . ?
C76 C77 1.450(7) . ?
C78 C79 1.411(7) . ?
C78 C83 1.416(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.367(9) . ?
C80 H80 0.9300 . ?
C80 C81 1.412(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.372(7) . ?
C82 H82 0.9300 . ?
C82 C83 1.382(7) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.527(7) . ?
C85 C86 1.370(7) . ?
C85 C90 1.389(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.386(8) . ?
C87 C88 1.394(8) . ?
C87 C91 1.529(8) . ?
C88 H88 0.9300 . ?
C88 C89 1.371(8) . ?
C89 C90 1.389(7) . ?
C89 C95 1.529(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.541(3) . ?
C91 C93 1.540(3) . ?
C91 C94 1.538(3) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.544(3) . ?
C95 C97 1.539(3) . ?
C95 C98 1.535(3) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
F5 B2 1.357(8) . ?
F6 B2 1.398(8) . ?
F7 B2 1.400(8) . ?
F8 B2 1.470(8) . ?
F1 B1 1.325(6) . ?
F2 B1 1.376(7) . ?
F3 B1 1.504(6) . ?
F4 B1 1.498(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 161.29(17) . . ?
N1 Fe1 N4 92.45(15) . . ?
N1 Fe1 N6 90.66(15) . . ?
N3 Fe1 N4 90.56(15) . . ?
N3 Fe1 N6 92.44(15) . . ?
N4 Fe1 N6 161.13(17) . . ?
N5 Fe1 N1 99.36(16) . . ?
N5 Fe1 N3 99.35(15) . . ?
N5 Fe1 N4 80.67(16) . . ?
N5 Fe1 N6 80.46(16) . . ?
N2 Fe1 N1 80.28(14) . . ?
N2 Fe1 N3 81.02(14) . . ?
N2 Fe1 N4 99.94(16) . . ?
N2 Fe1 N5 179.30(14) . . ?
N2 Fe1 N6 98.93(16) . . ?
C1 N1 Fe1 114.0(3) . . ?
C1 N1 C7 106.5(4) . . ?
C7 N1 Fe1 138.7(3) . . ?
C28 N3 Fe1 113.3(3) . . ?
C28 N3 C34 107.1(4) . . ?
C34 N3 Fe1 139.0(3) . . ?
C50 N4 Fe1 113.7(3) . . ?
C50 N4 C56 106.3(4) . . ?
C56 N4 Fe1 139.8(3) . . ?
C72 N5 Fe1 120.0(3) . . ?
C76 N5 Fe1 120.1(3) . . ?
C76 N5 C72 119.9(4) . . ?
C77 N6 Fe1 112.9(3) . . ?
C77 N6 C83 107.3(4) . . ?
C83 N6 Fe1 139.3(3) . . ?
C1 N7 C2 105.7(4) . . ?
C1 N7 C8 130.4(4) . . ?
C2 N7 C8 122.8(4) . . ?
C28 N8 C29 106.3(4) . . ?
C28 N8 C35 129.7(4) . . ?
C29 N8 C35 123.3(4) . . ?
C50 N9 C57 128.8(5) . . ?
C51 N9 C50 107.6(4) . . ?
C51 N9 C57 123.0(4) . . ?
C77 N10 C84 130.1(5) . . ?
C78 N10 C77 107.9(4) . . ?
C78 N10 C84 121.5(4) . . ?
N1 C1 N7 112.8(4) . . ?
N1 C1 C23 116.7(4) . . ?
N7 C1 C23 130.4(4) . . ?
N7 C2 C3 131.7(4) . . ?
N7 C2 C7 107.7(4) . . ?
C3 C2 C7 120.6(5) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.6(4) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 H6 121.2 . . ?
N1 C7 C2 107.3(4) . . ?
C6 C7 N1 131.0(4) . . ?
C6 C7 C2 121.7(4) . . ?
N7 C8 H8A 109.0 . . ?
N7 C8 H8B 108.9 . . ?
N7 C8 C9 113.1(4) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 108.9 . . ?
C10 C9 C8 121.4(4) . . ?
C14 C9 C8 118.8(5) . . ?
C14 C9 C10 119.8(5) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C15 120.9(5) . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 C15 121.8(5) . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.9(5) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C19 120.9(5) . . ?
C14 C13 C12 117.1(5) . . ?
C14 C13 C19 122.0(6) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
C11 C15 C16 111.1(4) . . ?
C11 C15 C17 108.2(4) . . ?
C11 C15 C18 111.3(5) . . ?
C16 C15 C17 109.5(5) . . ?
C16 C15 C18 107.2(5) . . ?
C17 C15 C18 109.5(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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
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 . . ?
C13 C19 C20 108.6(5) . . ?
C13 C19 C21 109.8(6) . . ?
C13 C19 C22 114.6(6) . . ?
C20 C19 C22 102.9(7) . . ?
C21 C19 C20 113.8(7) . . ?
C21 C19 C22 107.0(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C1 131.9(5) . . ?
C24 C23 N2 122.4(4) . . ?
N2 C23 C1 105.7(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.3(5) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 131.3(5) . . ?
C26 C27 N2 122.8(5) . . ?
N2 C27 C28 105.9(4) . . ?
N3 C28 N8 111.4(4) . . ?
N3 C28 C27 117.5(4) . . ?
N8 C28 C27 131.1(4) . . ?
N8 C29 C30 130.6(4) . . ?
N8 C29 C34 107.3(4) . . ?
C34 C29 C30 122.1(5) . . ?
C29 C30 H30 121.8 . . ?
C31 C30 C29 116.4(5) . . ?
C31 C30 H30 121.8 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.4(4) . . ?
C34 C33 H33 121.3 . . ?
N3 C34 C29 107.9(4) . . ?
N3 C34 C33 131.3(4) . . ?
C29 C34 C33 120.8(4) . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
N8 C35 C36 112.3(4) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 C41 119.2(5) . . ?
C41 C36 C35 118.9(5) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C42 120.0(4) . . ?
C39 C38 C37 117.3(5) . . ?
C39 C38 C42 122.6(5) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.0(5) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C46 123.2(5) . . ?
C41 C40 C39 117.5(5) . . ?
C41 C40 C46 119.2(6) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C38 111.9(4) . . ?
C43 C42 C44 106.5(5) . . ?
C43 C42 C45 108.4(4) . . ?
C44 C42 C38 111.1(4) . . ?
C44 C42 C45 110.4(5) . . ?
C45 C42 C38 108.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 C47 113.9(7) . . ?
C40 C46 C48 113.5(5) . . ?
C40 C46 C49 106.9(6) . . ?
C48 C46 C47 106.0(9) . . ?
C49 C46 C47 107.3(13) . . ?
C49 C46 C48 109.1(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 N9 111.0(4) . . ?
N4 C50 C72 117.1(4) . . ?
N9 C50 C72 131.9(4) . . ?
N9 C51 C52 132.6(5) . . ?
N9 C51 C56 105.9(4) . . ?
C52 C51 C56 121.5(5) . . ?
C51 C52 H52 121.3 . . ?
C53 C52 C51 117.4(5) . . ?
C53 C52 H52 121.3 . . ?
C52 C53 H53 118.5 . . ?
C52 C53 C54 122.9(5) . . ?
C54 C53 H53 118.5 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.6(5) . . ?
C56 C55 H55 120.7 . . ?
N4 C56 C51 109.2(4) . . ?
N4 C56 C55 130.8(4) . . ?
C55 C56 C51 120.1(4) . . ?
N9 C57 H57A 109.6 . . ?
N9 C57 H57B 109.6 . . ?
N9 C57 C58 110.2(4) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C59 C58 C57 120.3(5) . . ?
C59 C58 C63 119.0(5) . . ?
C63 C58 C57 120.7(5) . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.7(5) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C64 122.7(5) . . ?
C61 C60 C59 116.7(5) . . ?
C61 C60 C64 120.6(4) . . ?
C60 C61 H61 118.4 . . ?
C62 C61 C60 123.2(5) . . ?
C62 C61 H61 118.4 . . ?
C61 C62 C68 120.2(4) . . ?
C63 C62 C61 117.8(5) . . ?
C63 C62 C68 121.9(4) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.5(5) . . ?
C62 C63 H63 119.2 . . ?
C60 C64 C65 110.7(5) . . ?
C60 C64 C66 107.9(5) . . ?
C60 C64 C67 111.3(5) . . ?
C66 C64 C65 111.9(8) . . ?
C67 C64 C65 102.6(8) . . ?
C67 C64 C66 112.4(8) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 C69 112.7(4) . . ?
C62 C68 C70 110.3(4) . . ?
C62 C68 C71 109.2(4) . . ?
C69 C68 C70 108.0(5) . . ?
C69 C68 C71 108.3(4) . . ?
C71 C68 C70 108.2(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N5 C72 C50 108.2(4) . . ?
N5 C72 C73 120.9(5) . . ?
C73 C72 C50 130.8(5) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 118.9(5) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.5(5) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.3 . . ?
C76 C75 C74 119.5(5) . . ?
C76 C75 H75 120.3 . . ?
N5 C76 C75 121.2(5) . . ?
N5 C76 C77 108.9(4) . . ?
C75 C76 C77 129.9(5) . . ?
N6 C77 N10 110.4(4) . . ?
N6 C77 C76 117.1(4) . . ?
N10 C77 C76 132.5(4) . . ?
N10 C78 C79 132.3(5) . . ?
N10 C78 C83 107.0(4) . . ?
C79 C78 C83 120.7(5) . . ?
C78 C79 H79 121.4 . . ?
C80 C79 C78 117.2(5) . . ?
C80 C79 H79 121.4 . . ?
C79 C80 H80 118.9 . . ?
C79 C80 C81 122.2(5) . . ?
C81 C80 H80 118.9 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119.2(5) . . ?
C83 C82 H82 120.4 . . ?
N6 C83 C78 107.3(4) . . ?
C82 C83 N6 132.4(4) . . ?
C82 C83 C78 120.3(4) . . ?
N10 C84 H84A 109.4 . . ?
N10 C84 H84B 109.4 . . ?
N10 C84 C85 111.2(4) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C86 C85 C84 119.6(5) . . ?
C86 C85 C90 119.6(5) . . ?
C90 C85 C84 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
C85 C86 C87 120.8(5) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 118.1(5) . . ?
C86 C87 C91 121.3(5) . . ?
C88 C87 C91 120.6(5) . . ?
C87 C88 H88 118.6 . . ?
C89 C88 C87 122.7(5) . . ?
C89 C88 H88 118.6 . . ?
C88 C89 C90 117.5(5) . . ?
C88 C89 C95 121.8(5) . . ?
C90 C89 C95 120.7(5) . . ?
C85 C90 C89 121.3(5) . . ?
C85 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C87 C91 C92 106.6(6) . . ?
C87 C91 C93 111.1(6) . . ?
C87 C91 C94 112.9(5) . . ?
C93 C91 C92 119.8(11) . . ?
C94 C91 C92 103.7(8) . . ?
C94 C91 C93 102.6(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89 C95 C96 110.3(5) . . ?
C89 C95 C97 112.5(5) . . ?
C89 C95 C98 110.6(5) . . ?
C97 C95 C96 106.3(5) . . ?
C98 C95 C96 110.2(6) . . ?
C98 C95 C97 106.9(6) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
F5 B2 F6 112.1(6) . . ?
F5 B2 F7 111.0(5) . . ?
F5 B2 F8 106.8(6) . . ?
F6 B2 F7 108.3(6) . . ?
F6 B2 F8 109.6(5) . . ?
F7 B2 F8 108.9(5) . . ?
F1 B1 F2 130.4(7) . . ?
F1 B1 F3 106.7(5) . . ?
F1 B1 F4 108.0(5) . . ?
F2 B1 F3 104.0(5) . . ?
F2 B1 F4 104.7(4) . . ?
F4 B1 F3 98.6(5) . . ?
C23 N2 Fe1 122.3(3) . . ?
C23 N2 C27 116.0(4) . . ?
C27 N2 Fe1 121.7(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 0.145 0.317 208.4 43.4 ?
2 0.004 -0.145 0.683 208.4 43.5 ?
3 0.292 0.713 0.042 25.3 0.0 ?
4 0.333 0.927 0.930 7.3 0.0 ?
5 0.500 0.000 0.000 15.2 0.0 ?
6 0.500 0.500 0.000 15.4 0.0 ?
7 0.708 0.287 0.958 25.3 0.0 ?
8 0.667 0.073 0.070 7.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb137
_database_code_depnum_ccdc_archive 'CCDC 1935035'
loop_
_audit_author_name
_audit_author_address
'Jozef Kozisek'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H69 Fe N9, 2(B F4)'
_chemical_formula_sum            'C69 H69 B2 F8 Fe N9'
_chemical_formula_weight         1253.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   24.1330(6)
_cell_length_b                   15.2696(3)
_cell_length_c                   39.7635(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.172(2)
_cell_angle_gamma                90
_cell_volume                     14206.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    214778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2218
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            651623
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.727
_diffrn_reflns_theta_min         2.437
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8990
_reflns_number_total             28276
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         27363
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.1224
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          3.660
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3698
_refine_ls_wR_factor_ref         0.4296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C21
 2.42 with sigma of 0.003
 C23-C22
 2.42 with sigma of 0.003
 C22-C21
 2.42 with sigma of 0.003
 C20-C23
 1.54 with sigma of 0.003
 C20-C21
 1.54 with sigma of 0.003
 C20-C22
 1.54 with sigma of 0.003
3. Rigid bond restraints
 C23, C22, C21, C69, C67, C68, C138, C137, C136, F13, B4, F16, F15, F14, F4,
 F3, B1, F1, F2, C114, C90, C92, C91, C113, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C23 \\sim C22 \\sim C21 \\sim C69 \\sim C67 \\sim C68 \\sim C138 \\sim C137
\\sim C136 \\sim F13 \\sim B4 \\sim F16 \\sim F15 \\sim F14 \\sim F4 \\sim F3
\\sim B1 \\sim F1 \\sim F2 \\sim C114 \\sim C90 \\sim C92 \\sim C91 \\sim C113
\\sim C115: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C105(H10A,H10B), C36(H36A,H36B), C82(H82A,H82B), C13(H13J,H13K), C128(H12A,
 H12B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C50(H50), C51(H51), C120(H120), C29(H29), C74(H74), C98(H98),
 C125(H125), C5(H5), C9(H9), C121(H121), C101(H101), C124(H124), C127(H127),
 C26(H26), C104(H104), C11(H11), C33(H33), C102(H102), C52(H52), C97(H97),
 C15(H15), C119(H119), C34(H34), C80(H80), C75(H75), C111(H111), C81(H81),
 C10(H10), C103(H103), C118(H118), C27(H27), C35(H35), C39(H39), C12(H12),
 C58(H58), C56(H56), C73(H73), C38(H38), C42(H42), C28(H28), C41(H41),
 C107(H107), C110(H110), C32(H32), C3(H3), C78(H78), C126(H126), C79(H79),
 C55(H55), C134(H134), C57(H57), C19(H19), C72(H72), C4(H4), C95(H95),
 C133(H133), C84(H84), C130(H130), C96(H96), C108(H108), C49(H49), C18(H18),
 C131(H131), C61(H61), C16(H16), C88(H88), C85(H85), C65(H65), C87(H87),
 C62(H62), C64(H64)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C115(H11A,H11B,
 H11C), C92(H92A,H92B,H92C), C113(H11D,H11E,H11F), C136(H13A,H13B,H13C),
 C91(H91A,H91B,H91C), C21(H21A,H21B,H21C), C114(H11G,H11H,H11I), C69(H69A,H69B,
 H69C), C137(H13D,H13E,H13F), C22(H22A,H22B,H22C), C138(H13G,H13H,H13I),
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C23(H23A,H23B,H23C), C90(H90A,H90B,
 H90C)
;
_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
Fe2 Fe 0.34142(5) -0.18249(9) 0.21930(3) 0.0916(4) Uani 1 1 d . . . . .
Fe1 Fe 0.65918(5) 0.15251(9) 0.27474(3) 0.0907(4) Uani 1 1 d . . . . .
F7 F 0.62280(17) 0.5590(3) 0.29482(13) 0.1048(14) Uani 1 1 d . . . . .
F12 F 0.3806(2) 0.4084(3) 0.20515(13) 0.1158(15) Uani 1 1 d . . . . .
F9 F 0.3983(2) 0.3556(3) 0.26034(14) 0.1219(16) Uani 1 1 d . . . . .
F8 F 0.67480(19) 0.5074(3) 0.25900(13) 0.1124(15) Uani 1 1 d . . . . .
F6 F 0.5791(2) 0.4848(3) 0.24585(13) 0.1193(16) Uani 1 1 d . . . . .
F10 F 0.3261(2) 0.4539(4) 0.24123(13) 0.1278(17) Uani 1 1 d . . . . .
F5 F 0.6141(2) 0.6199(4) 0.24249(14) 0.1259(17) Uani 1 1 d . . . . .
F11 F 0.4177(2) 0.4953(4) 0.25153(13) 0.1247(17) Uani 1 1 d . . . . .
N3 N 0.6457(3) 0.2556(4) 0.30065(17) 0.0887(18) Uani 1 1 d . . . . .
N14 N 0.3304(3) -0.0869(5) 0.25082(18) 0.0910(19) Uani 1 1 d . . . . .
N8 N 0.5874(3) 0.3653(4) 0.30911(17) 0.0882(18) Uani 1 1 d . . . . .
N17 N 0.4118(3) -0.3964(5) 0.18610(19) 0.0935(19) Uani 1 1 d . . . . .
N15 N 0.3101(3) -0.2527(5) 0.25298(17) 0.0884(18) Uani 1 1 d . . . . .
N12 N 0.3535(3) -0.2880(5) 0.19379(17) 0.0923(19) Uani 1 1 d . . . . .
N4 N 0.5827(3) 0.1876(5) 0.24617(17) 0.0881(18) Uani 1 1 d . . . . .
N13 N 0.4190(3) -0.2138(5) 0.24621(16) 0.0896(18) Uani 1 1 d . . . . .
N10 N 0.3680(2) -0.1123(4) 0.18348(16) 0.0838(17) Uani 1 1 d . . . . .
N1 N 0.6681(3) 0.0605(5) 0.24273(17) 0.0944(19) Uani 1 1 d . . . . .
N11 N 0.2678(3) -0.1464(4) 0.19006(17) 0.096(2) Uani 1 1 d . . . . .
N16 N 0.3435(3) -0.0591(4) 0.12920(17) 0.0903(18) Uani 1 1 d . . . . .
N6 N 0.7328(3) 0.1128(5) 0.30610(18) 0.0966(19) Uani 1 1 d . . . . .
N18 N 0.2966(3) -0.0441(5) 0.29564(18) 0.0922(19) Uani 1 1 d . . . . .
N7 N 0.7043(3) 0.0146(4) 0.19818(18) 0.0909(19) Uani 1 1 d . . . . .
C122 C 0.3412(3) -0.0002(6) 0.2554(2) 0.085(2) Uani 1 1 d . . . . .
F2 F 0.3597(3) 0.1532(4) 0.10349(18) 0.153(2) Uani 1 1 d . U . . .
N2 N 0.6952(3) 0.2220(5) 0.24266(18) 0.0948(19) Uani 1 1 d . . . . .
N5 N 0.6319(3) 0.0791(4) 0.30839(18) 0.0947(19) Uani 1 1 d . . . . .
N9 N 0.6488(3) 0.0197(5) 0.36061(18) 0.094(2) Uani 1 1 d . . . . .
C116 C 0.3050(4) -0.1145(6) 0.2752(2) 0.090(2) Uani 1 1 d . . . . .
F1 F 0.3618(3) 0.1388(5) 0.15926(17) 0.162(2) Uani 1 1 d . U . . .
C93 C 0.4061(3) -0.3246(6) 0.2061(2) 0.084(2) Uani 1 1 d . . . . .
C24 C 0.5971(3) 0.2971(5) 0.2883(2) 0.084(2) Uani 1 1 d . . . . .
C7 C 0.6576(3) -0.0286(6) 0.2375(2) 0.089(2) Uani 1 1 d . . . . .
C117 C 0.3214(3) 0.0285(6) 0.2837(2) 0.088(2) Uani 1 1 d . . . . .
C6 C 0.6283(4) -0.0866(5) 0.2550(2) 0.091(2) Uani 1 1 d . . . . .
H6 H 0.614636 -0.067985 0.274306 0.109 Uiso 1 1 calc R . . . .
C31 C 0.5602(3) 0.2615(6) 0.2556(2) 0.088(2) Uani 1 1 d . . . . .
C2 C 0.6780(3) -0.0553(6) 0.2096(2) 0.086(2) Uani 1 1 d . . . . .
C30 C 0.6731(4) 0.2992(6) 0.3323(2) 0.095(2) Uani 1 1 d . . . . .
C25 C 0.6368(3) 0.3670(6) 0.3371(2) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.6963(3) 0.0837(6) 0.2187(2) 0.087(2) Uani 1 1 d . . . . .
C50 C 0.4923(4) 0.0014(6) 0.3452(2) 0.100(3) Uani 1 1 d . . . . .
H50 H 0.461888 -0.019397 0.354402 0.120 Uiso 1 1 calc R . . . .
C123 C 0.2927(3) -0.2076(6) 0.2768(2) 0.088(2) Uani 1 1 d . . . . .
C51 C 0.4801(4) 0.0393(6) 0.3135(3) 0.106(3) Uani 1 1 d . . . . .
H51 H 0.441066 0.044147 0.301326 0.127 Uiso 1 1 calc R . . . .
C37 C 0.5088(3) 0.3756(7) 0.3373(2) 0.096(2) Uani 1 1 d . . . . .
C120 C 0.3722(3) 0.1441(6) 0.2475(2) 0.096(2) Uani 1 1 d . . . . .
H120 H 0.388543 0.185448 0.234857 0.115 Uiso 1 1 calc R . . . .
C29 C 0.7239(3) 0.2842(6) 0.3550(2) 0.089(2) Uani 1 1 d . . . . .
H29 H 0.748777 0.239343 0.351063 0.107 Uiso 1 1 calc R . . . .
C54 C 0.7309(4) 0.0662(6) 0.3346(2) 0.095(2) Uani 1 1 d . . . . .
C100 C 0.4404(3) -0.2913(5) 0.2367(2) 0.086(2) Uani 1 1 d . . . . .
C74 C 0.5156(4) -0.0684(5) 0.1762(2) 0.096(2) Uani 1 1 d . . . . .
H74 H 0.554897 -0.071024 0.187980 0.115 Uiso 1 1 calc R . . . .
C98 C 0.2736(4) -0.3245(6) 0.1428(2) 0.101(3) Uani 1 1 d . . . . .
H98 H 0.248269 -0.279089 0.145717 0.121 Uiso 1 1 calc R . . . .
F4 F 0.2794(3) 0.1781(6) 0.12116(19) 0.199(3) Uani 1 1 d . U . . .
C125 C 0.2849(4) -0.3824(6) 0.2784(2) 0.092(2) Uani 1 1 d . . . . .
H125 H 0.284439 -0.444566 0.278410 0.110 Uiso 1 1 calc R . . . .
C76 C 0.4179(3) -0.0930(5) 0.1743(2) 0.084(2) Uani 1 1 d . . . . .
C5 C 0.6204(3) -0.1717(6) 0.2426(2) 0.095(2) Uani 1 1 d . . . . .
H5 H 0.602169 -0.213212 0.254100 0.115 Uiso 1 1 calc R . . . .
C9 C 0.7007(3) 0.3114(6) 0.2437(2) 0.091(2) Uani 1 1 d . . . . .
H9 H 0.687036 0.344121 0.260329 0.109 Uiso 1 1 calc R . . . .
C105 C 0.4652(3) -0.4483(5) 0.1863(2) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.455553 -0.510546 0.180928 0.107 Uiso 1 1 calc R . . . .
H10B H 0.492330 -0.444870 0.209397 0.107 Uiso 1 1 calc R . . . .
C121 C 0.3651(3) 0.0576(6) 0.2361(2) 0.088(2) Uani 1 1 d . . . . .
H121 H 0.376214 0.038972 0.215957 0.105 Uiso 1 1 calc R . . . .
C8 C 0.7115(4) 0.1753(7) 0.2184(2) 0.097(2) Uani 1 1 d . . . . .
C99 C 0.3278(4) -0.3340(6) 0.1651(2) 0.092(2) Uani 1 1 d . . . . .
C36 C 0.5362(3) 0.4132(5) 0.3100(2) 0.092(2) Uani 1 1 d . . . . .
H36A H 0.508875 0.410084 0.286956 0.111 Uiso 1 1 calc R . . . .
H36B H 0.545861 0.475567 0.315230 0.111 Uiso 1 1 calc R . . . .
C53 C 0.5765(4) 0.0582(5) 0.3162(2) 0.093(2) Uani 1 1 d . . . . .
C101 C 0.4497(3) -0.1702(6) 0.2741(2) 0.087(2) Uani 1 1 d . . . . .
H101 H 0.434339 -0.117083 0.280314 0.104 Uiso 1 1 calc R . . . .
C124 C 0.3053(3) -0.3384(7) 0.2545(2) 0.090(2) Uani 1 1 d . . . . .
H124 H 0.317213 -0.372052 0.237459 0.108 Uiso 1 1 calc R . . . .
C127 C 0.2689(3) -0.2455(6) 0.3027(2) 0.089(2) Uani 1 1 d . . . . .
H127 H 0.256631 -0.210340 0.319203 0.107 Uiso 1 1 calc R . . . .
C26 C 0.6495(4) 0.4198(6) 0.3649(2) 0.100(3) Uani 1 1 d . . . . .
H26 H 0.624527 0.465358 0.368179 0.120 Uiso 1 1 calc R . . . .
C77 C 0.2674(3) -0.1009(6) 0.1602(2) 0.088(2) Uani 1 1 d . . . . .
C104 C 0.4949(3) -0.3244(6) 0.2573(2) 0.091(2) Uani 1 1 d . . . . .
H104 H 0.510356 -0.377625 0.251209 0.109 Uiso 1 1 calc R . . . .
C106 C 0.4918(3) -0.4086(7) 0.1588(2) 0.099(2) Uani 1 1 d . . . . .
C70 C 0.3239(4) -0.0904(5) 0.1564(2) 0.089(2) Uani 1 1 d . . . . .
C109 C 0.5375(4) -0.3313(7) 0.1071(2) 0.101(3) Uani 1 1 d . . . . .
C11 C 0.7474(4) 0.3055(6) 0.1962(2) 0.096(2) Uani 1 1 d . . . . .
H11 H 0.766355 0.333579 0.180863 0.115 Uiso 1 1 calc R . . . .
C33 C 0.5009(4) 0.1747(6) 0.1987(2) 0.097(2) Uani 1 1 d . . . . .
H33 H 0.481019 0.141506 0.179295 0.117 Uiso 1 1 calc R . . . .
C102 C 0.5017(4) -0.1977(6) 0.2941(2) 0.092(2) Uani 1 1 d . . . . .
H102 H 0.522194 -0.163580 0.313046 0.111 Uiso 1 1 calc R . . . .
C48 C 0.5904(4) 0.0242(6) 0.3500(2) 0.098(3) Uani 1 1 d . . . . .
C52 C 0.5212(4) 0.0715(5) 0.2975(2) 0.091(2) Uani 1 1 d . . . . .
H52 H 0.511831 0.100207 0.275650 0.109 Uiso 1 1 calc R . . . .
C47 C 0.6686(3) 0.0563(6) 0.3354(2) 0.088(2) Uani 1 1 d . . . . .
C97 C 0.2586(4) -0.3866(7) 0.1156(2) 0.108(3) Uani 1 1 d . . . . .
H97 H 0.222381 -0.380978 0.099655 0.130 Uiso 1 1 calc R . . . .
C15 C 0.6495(4) 0.0058(6) 0.1207(2) 0.104(3) Uani 1 1 d . . . . .
H15 H 0.631006 -0.029501 0.134413 0.124 Uiso 1 1 calc R . . . .
C43 C 0.4458(4) 0.2562(6) 0.4185(2) 0.099(3) Uani 1 1 d . . . . .
C119 C 0.3558(3) 0.1708(6) 0.2770(2) 0.093(2) Uani 1 1 d . . . . .
H119 H 0.363915 0.228913 0.285313 0.112 Uiso 1 1 calc R . . . .
C34 C 0.4767(4) 0.2539(6) 0.2080(2) 0.101(3) Uani 1 1 d . . . . .
H34 H 0.440738 0.275512 0.195328 0.121 Uiso 1 1 calc R . . . .
C80 C 0.1668(4) -0.0731(6) 0.1482(2) 0.101(3) Uani 1 1 d . . . . .
H80 H 0.132632 -0.049591 0.133857 0.122 Uiso 1 1 calc R . . . .
C129 C 0.3067(4) -0.0668(6) 0.3582(2) 0.091(2) Uani 1 1 d . . . . .
C83 C 0.2871(4) -0.1127(7) 0.0736(2) 0.100(3) Uani 1 1 d . . . . .
C71 C 0.4031(4) -0.0578(6) 0.1406(2) 0.099(2) Uani 1 1 d . . . . .
C75 C 0.4755(4) -0.0980(5) 0.1925(2) 0.093(2) Uani 1 1 d . . . . .
H75 H 0.486290 -0.121127 0.215409 0.112 Uiso 1 1 calc R . . . .
C111 C 0.5084(3) -0.3193(6) 0.1601(2) 0.097(2) Uani 1 1 d . . . . .
H111 H 0.503453 -0.283732 0.178750 0.116 Uiso 1 1 calc R . . . .
C82 C 0.3131(4) -0.0378(6) 0.0943(2) 0.103(3) Uani 1 1 d . . . . .
H82A H 0.339966 -0.009200 0.082484 0.123 Uiso 1 1 calc R . . . .
H82B H 0.282806 0.005141 0.095271 0.123 Uiso 1 1 calc R . . . .
C81 C 0.2186(4) -0.0623(5) 0.1402(2) 0.096(2) Uani 1 1 d . . . . .
H81 H 0.220969 -0.027818 0.120729 0.115 Uiso 1 1 calc R . . . .
C10 C 0.7264(4) 0.3550(7) 0.2203(2) 0.101(3) Uani 1 1 d . . . . .
H10 H 0.729504 0.417078 0.220710 0.121 Uiso 1 1 calc R . . . .
C14 C 0.7026(4) 0.0374(6) 0.1354(2) 0.105(3) Uani 1 1 d . . . . .
C103 C 0.5233(3) -0.2771(6) 0.2855(2) 0.098(3) Uani 1 1 d . . . . .
H103 H 0.558346 -0.298798 0.299534 0.117 Uiso 1 1 calc R . . . .
C40 C 0.4661(4) 0.2986(7) 0.3902(2) 0.095(2) Uani 1 1 d . . . . .
C118 C 0.3278(3) 0.1141(6) 0.2946(2) 0.093(2) Uani 1 1 d . . . . .
H118 H 0.313559 0.133801 0.313525 0.111 Uiso 1 1 calc R . . . .
C27 C 0.7009(4) 0.4041(6) 0.3884(2) 0.102(3) Uani 1 1 d . . . . .
H27 H 0.711713 0.440551 0.408345 0.123 Uiso 1 1 calc R . . . .
C35 C 0.5100(4) 0.2978(6) 0.2371(2) 0.105(3) Uani 1 1 d . . . . .
H35 H 0.497676 0.352502 0.244001 0.126 Uiso 1 1 calc R . . . .
C39 C 0.4824(4) 0.3853(7) 0.3909(2) 0.102(3) Uani 1 1 d . . . . .
H39 H 0.479199 0.420056 0.410097 0.123 Uiso 1 1 calc R . . . .
C13 C 0.7363(3) 0.0108(6) 0.1716(2) 0.095(2) Uani 1 1 d . . . . .
H13J H 0.750369 -0.049788 0.170469 0.114 Uiso 1 1 calc R . . . .
H13K H 0.770049 0.049459 0.178563 0.114 Uiso 1 1 calc R . . . .
C12 C 0.7403(4) 0.2186(7) 0.1951(2) 0.104(3) Uani 1 1 d . . . . .
H12 H 0.754359 0.184915 0.178892 0.125 Uiso 1 1 calc R . . . .
C58 C 0.7769(3) 0.0261(6) 0.3560(2) 0.098(3) Uani 1 1 d . . . . .
H58 H 0.773105 -0.008475 0.375159 0.117 Uiso 1 1 calc R . . . .
C56 C 0.8343(4) 0.0839(6) 0.3201(2) 0.104(3) Uani 1 1 d . . . . .
H56 H 0.870377 0.089396 0.314775 0.125 Uiso 1 1 calc R . . . .
C73 C 0.4999(4) -0.0341(6) 0.1422(3) 0.116(3) Uani 1 1 d . . . . .
H73 H 0.529264 -0.014955 0.131796 0.139 Uiso 1 1 calc R . . . .
C38 C 0.5033(3) 0.4245(6) 0.3650(2) 0.095(2) Uani 1 1 d . . . . .
H38 H 0.513570 0.484696 0.366491 0.114 Uiso 1 1 calc R . . . .
C42 C 0.4894(4) 0.2876(6) 0.3340(2) 0.100(3) Uani 1 1 d . . . . .
H42 H 0.490317 0.253737 0.314091 0.119 Uiso 1 1 calc R . . . .
C28 C 0.7382(4) 0.3360(6) 0.3841(2) 0.102(3) Uani 1 1 d . . . . .
H28 H 0.772825 0.326191 0.401129 0.123 Uiso 1 1 calc R . . . .
C41 C 0.4690(3) 0.2524(6) 0.3609(2) 0.098(2) Uani 1 1 d . . . . .
H41 H 0.456366 0.193308 0.358970 0.118 Uiso 1 1 calc R . . . .
C107 C 0.5004(4) -0.4561(6) 0.1314(2) 0.101(3) Uani 1 1 d . . . . .
H107 H 0.490184 -0.516332 0.129848 0.121 Uiso 1 1 calc R . . . .
C110 C 0.5309(3) -0.2839(7) 0.1354(2) 0.099(3) Uani 1 1 d . . . . .
H110 H 0.542735 -0.224364 0.137559 0.119 Uiso 1 1 calc R . . . .
C32 C 0.5523(4) 0.1473(6) 0.2180(2) 0.093(2) Uani 1 1 d . . . . .
H32 H 0.567900 0.095450 0.210825 0.112 Uiso 1 1 calc R . . . .
C3 C 0.6684(3) -0.1410(7) 0.1976(2) 0.100(3) Uani 1 1 d . . . . .
H3 H 0.682282 -0.160520 0.178496 0.121 Uiso 1 1 calc R . . . .
C94 C 0.3638(4) -0.4031(6) 0.1601(2) 0.096(2) Uani 1 1 d . . . . .
C78 C 0.2135(4) -0.1541(5) 0.1985(2) 0.089(2) Uani 1 1 d . . . . .
H78 H 0.211317 -0.184088 0.219115 0.107 Uiso 1 1 calc R . . . .
C126 C 0.2645(4) -0.3355(7) 0.3029(2) 0.109(3) Uani 1 1 d . . . . .
H126 H 0.248099 -0.364663 0.319235 0.130 Uiso 1 1 calc R . . . .
C79 C 0.1666(4) -0.1206(6) 0.1785(2) 0.096(2) Uani 1 1 d . . . . .
H79 H 0.131352 -0.128760 0.184681 0.115 Uiso 1 1 calc R . . . .
C55 C 0.7865(3) 0.1222(5) 0.2993(2) 0.094(2) Uani 1 1 d . . . . .
H55 H 0.790145 0.155849 0.279887 0.113 Uiso 1 1 calc R . . . .
C134 C 0.3603(4) -0.0243(6) 0.3706(2) 0.107(3) Uani 1 1 d . . . . .
H134 H 0.371787 0.018801 0.356467 0.129 Uiso 1 1 calc R . . . .
C46 C 0.3807(4) 0.2248(7) 0.4043(2) 0.117(3) Uani 1 1 d . . . . .
H46A H 0.356178 0.275964 0.397063 0.176 Uiso 1 1 calc GR . . . .
H46B H 0.368332 0.193735 0.422775 0.176 Uiso 1 1 calc GR . . . .
H46C H 0.377881 0.185515 0.384467 0.176 Uiso 1 1 calc GR . . . .
C57 C 0.8290(4) 0.0381(6) 0.3484(2) 0.109(3) Uani 1 1 d . . . . .
H57 H 0.862248 0.013674 0.363393 0.131 Uiso 1 1 calc R . . . .
C19 C 0.7280(4) 0.0931(6) 0.1146(3) 0.104(3) Uani 1 1 d . . . . .
H19 H 0.764695 0.117415 0.124184 0.125 Uiso 1 1 calc R . . . .
C72 C 0.4445(4) -0.0273(6) 0.1237(2) 0.100(2) Uani 1 1 d . . . . .
H72 H 0.434385 -0.003581 0.100962 0.120 Uiso 1 1 calc R . . . .
B2 B 0.6212(4) 0.5426(7) 0.2602(3) 0.083(3) Uani 1 1 d . . . . .
C4 C 0.6388(4) -0.1968(6) 0.2137(2) 0.104(3) Uani 1 1 d . . . . .
H4 H 0.630622 -0.254316 0.204783 0.125 Uiso 1 1 calc R . . . .
C95 C 0.3468(4) -0.4653(6) 0.1326(2) 0.106(3) Uani 1 1 d . . . . .
H95 H 0.371377 -0.511679 0.129716 0.128 Uiso 1 1 calc R . . . .
B3 B 0.3805(5) 0.4254(8) 0.2399(3) 0.103(3) Uani 1 1 d . . . . .
C133 C 0.3961(4) -0.0432(6) 0.4024(3) 0.112(3) Uani 1 1 d . . . . .
H133 H 0.431025 -0.012068 0.409821 0.134 Uiso 1 1 calc R . . . .
F3 F 0.3534(4) 0.2699(5) 0.1366(2) 0.215(3) Uani 1 1 d . U . . .
C84 C 0.3162(5) -0.1904(8) 0.0735(3) 0.119(3) Uani 1 1 d . . . . .
H84 H 0.353288 -0.198158 0.088222 0.143 Uiso 1 1 calc R . . . .
C128 C 0.2719(4) -0.0420(6) 0.3246(2) 0.099(3) Uani 1 1 d . . . . .
H12A H 0.238000 -0.080893 0.319361 0.119 Uiso 1 1 calc R . . . .
H12B H 0.257874 0.018215 0.326627 0.119 Uiso 1 1 calc R . . . .
C130 C 0.2924(4) -0.1295(6) 0.3795(3) 0.106(3) Uani 1 1 d . . . . .
H130 H 0.257621 -0.160778 0.371543 0.127 Uiso 1 1 calc R . . . .
C96 C 0.2939(4) -0.4555(6) 0.1108(2) 0.101(3) Uani 1 1 d . . . . .
H96 H 0.281017 -0.495693 0.092296 0.121 Uiso 1 1 calc R . . . .
C86 C 0.2391(6) -0.2555(9) 0.0286(3) 0.128(4) Uani 1 1 d . . . . .
C108 C 0.5232(3) -0.4201(8) 0.1059(3) 0.115(3) Uani 1 1 d . . . . .
H108 H 0.529091 -0.455736 0.087497 0.138 Uiso 1 1 calc R . . . .
C49 C 0.5483(4) -0.0077(6) 0.3648(2) 0.112(3) Uani 1 1 d . . . . .
H49 H 0.557096 -0.034408 0.387011 0.135 Uiso 1 1 calc R . . . .
C132 C 0.3817(5) -0.1090(7) 0.4246(3) 0.121(3) Uani 1 1 d . . . . .
C18 C 0.7010(5) 0.1116(6) 0.0818(3) 0.114(3) Uani 1 1 d . . . . .
H18 H 0.718806 0.147354 0.067930 0.137 Uiso 1 1 calc R . . . .
C112 C 0.5608(4) -0.2881(8) 0.0779(3) 0.123(3) Uani 1 1 d . . . . .
C131 C 0.3267(5) -0.1489(7) 0.4122(3) 0.122(3) Uani 1 1 d . . . . .
H131 H 0.313364 -0.189340 0.426630 0.146 Uiso 1 1 calc R . . . .
C135 C 0.4215(5) -0.1328(9) 0.4590(3) 0.129(4) Uani 1 1 d . . . . .
C45 C 0.4833(4) 0.1761(7) 0.4320(2) 0.128(3) Uani 1 1 d . . . . .
H45A H 0.478402 0.132019 0.413569 0.192 Uiso 1 1 calc GR . . . .
H45B H 0.471793 0.151280 0.451957 0.192 Uiso 1 1 calc GR . . . .
H45C H 0.523434 0.194047 0.438975 0.192 Uiso 1 1 calc GR . . . .
C61 C 0.7536(5) 0.0706(9) 0.4417(3) 0.133(4) Uani 1 1 d . . . . .
H61 H 0.777758 0.022243 0.440312 0.160 Uiso 1 1 calc R . . . .
C16 C 0.6220(4) 0.0226(7) 0.0875(3) 0.122(3) Uani 1 1 d . . . . .
H16 H 0.585979 -0.003811 0.077779 0.147 Uiso 1 1 calc R . . . .
C17 C 0.6457(6) 0.0772(8) 0.0681(3) 0.134(4) Uani 1 1 d . . . . .
C44 C 0.4449(5) 0.3161(7) 0.4486(2) 0.134(4) Uani 1 1 d . . . . .
H44A H 0.483608 0.321114 0.463604 0.201 Uiso 1 1 calc GR . . . .
H44B H 0.419311 0.291848 0.461922 0.201 Uiso 1 1 calc GR . . . .
H44C H 0.431283 0.374168 0.439809 0.201 Uiso 1 1 calc GR . . . .
C88 C 0.2317(5) -0.1083(7) 0.0508(3) 0.119(3) Uani 1 1 d . . . . .
H88 H 0.210248 -0.055830 0.049976 0.142 Uiso 1 1 calc R . . . .
C85 C 0.2893(6) -0.2598(8) 0.0506(3) 0.126(3) Uani 1 1 d . . . . .
H85 H 0.309767 -0.313228 0.051465 0.151 Uiso 1 1 calc R . . . .
C60 C 0.7004(6) 0.0731(10) 0.4204(3) 0.131(4) Uani 1 1 d . . . . .
C115 C 0.6199(5) -0.2513(8) 0.0937(3) 0.158(4) Uani 1 1 d . U . . .
H11A H 0.617392 -0.206814 0.111051 0.236 Uiso 1 1 calc GR . . . .
H11B H 0.635192 -0.224661 0.075445 0.236 Uiso 1 1 calc GR . . . .
H11C H 0.645289 -0.298622 0.104835 0.236 Uiso 1 1 calc GR . . . .
C59 C 0.6778(4) -0.0043(8) 0.3968(3) 0.129(4) Uani 1 1 d . . . . .
H59A H 0.710146 -0.043713 0.396273 0.155 Uiso 1 1 calc R . . . .
H59B H 0.650564 -0.037456 0.406874 0.155 Uiso 1 1 calc R . . . .
C65 C 0.6640(6) 0.1431(10) 0.4215(3) 0.146(4) Uani 1 1 d . . . . .
H65 H 0.626266 0.144178 0.407060 0.175 Uiso 1 1 calc R . . . .
C89 C 0.2153(7) -0.3317(10) 0.0036(3) 0.164(5) Uani 1 1 d . . . . .
C63 C 0.7423(8) 0.2091(13) 0.4672(3) 0.168(6) Uani 1 1 d . . . . .
C87 C 0.2082(5) -0.1759(10) 0.0302(3) 0.141(4) Uani 1 1 d . . . . .
H87 H 0.170282 -0.170484 0.016301 0.169 Uiso 1 1 calc R . . . .
C20 C 0.6229(5) 0.0887(7) 0.0313(2) 0.180(5) Uani 1 1 d D . . . .
C62 C 0.7728(7) 0.1340(14) 0.4643(4) 0.177(6) Uani 1 1 d . . . . .
H62 H 0.809747 0.127469 0.479389 0.213 Uiso 1 1 calc R . . . .
C92 C 0.1464(5) -0.3266(11) -0.0065(4) 0.207(7) Uani 1 1 d . U . . .
H92A H 0.131794 -0.348542 0.012821 0.311 Uiso 1 1 calc GR . . . .
H92B H 0.131219 -0.362598 -0.027145 0.311 Uiso 1 1 calc GR . . . .
H92C H 0.134292 -0.265731 -0.011431 0.311 Uiso 1 1 calc GR . . . .
B1 B 0.3404(6) 0.1827(11) 0.1312(4) 0.129(4) Uani 1 1 d . U . . .
C113 C 0.5632(5) -0.3452(10) 0.0485(3) 0.184(6) Uani 1 1 d . U . . .
H11D H 0.588366 -0.395055 0.056810 0.276 Uiso 1 1 calc GR . . . .
H11E H 0.578114 -0.311913 0.031538 0.276 Uiso 1 1 calc GR . . . .
H11F H 0.524722 -0.366498 0.037508 0.276 Uiso 1 1 calc GR . . . .
C136 C 0.4153(6) -0.0662(9) 0.4856(3) 0.183(6) Uani 1 1 d . U . . .
H13A H 0.432709 -0.010869 0.481029 0.275 Uiso 1 1 calc GR . . . .
H13B H 0.434366 -0.087411 0.508750 0.275 Uiso 1 1 calc GR . . . .
H13C H 0.374606 -0.056779 0.484224 0.275 Uiso 1 1 calc GR . . . .
C91 C 0.2329(5) -0.3143(8) -0.0298(3) 0.158(5) Uani 1 1 d . U . . .
H91A H 0.226151 -0.252579 -0.036178 0.237 Uiso 1 1 calc GR . . . .
H91B H 0.210306 -0.351350 -0.048238 0.237 Uiso 1 1 calc GR . . . .
H91C H 0.273550 -0.327814 -0.026468 0.237 Uiso 1 1 calc GR . . . .
C64 C 0.6852(8) 0.2148(10) 0.4455(4) 0.176(6) Uani 1 1 d . . . . .
H64 H 0.661770 0.264174 0.446800 0.211 Uiso 1 1 calc R . . . .
C21 C 0.5749(5) 0.0286(8) 0.0114(3) 0.177(5) Uani 1 1 d D U . . .
H21A H 0.578912 -0.029451 0.022287 0.266 Uiso 1 1 calc GR . . . .
H21B H 0.577423 0.023305 -0.012699 0.266 Uiso 1 1 calc GR . . . .
H21C H 0.537764 0.053580 0.012068 0.266 Uiso 1 1 calc GR . . . .
C114 C 0.5222(6) -0.2145(10) 0.0620(4) 0.198(7) Uani 1 1 d . U . . .
H11G H 0.483342 -0.236884 0.052899 0.296 Uiso 1 1 calc GR . . . .
H11H H 0.536079 -0.188614 0.043038 0.296 Uiso 1 1 calc GR . . . .
H11I H 0.521871 -0.169738 0.079622 0.296 Uiso 1 1 calc GR . . . .
C69 C 0.8155(7) 0.3264(15) 0.4892(4) 0.305(14) Uani 1 1 d . U . . .
H69A H 0.847683 0.289860 0.501207 0.458 Uiso 1 1 calc GR . . . .
H69B H 0.819681 0.385292 0.499339 0.458 Uiso 1 1 calc GR . . . .
H69C H 0.814923 0.330017 0.464553 0.458 Uiso 1 1 calc GR . . . .
C137 C 0.4170(6) -0.2255(8) 0.4702(4) 0.201(7) Uani 1 1 d . U . . .
H13D H 0.377318 -0.238333 0.470355 0.302 Uiso 1 1 calc GR . . . .
H13E H 0.441612 -0.233793 0.493524 0.302 Uiso 1 1 calc GR . . . .
H13F H 0.429237 -0.265142 0.453978 0.302 Uiso 1 1 calc GR . . . .
C22 C 0.5956(9) 0.1802(8) 0.0278(4) 0.41(2) Uani 1 1 d D U . . .
H22A H 0.625450 0.224695 0.029593 0.622 Uiso 1 1 calc GR . . . .
H22B H 0.575902 0.189034 0.046358 0.622 Uiso 1 1 calc GR . . . .
H22C H 0.568094 0.185194 0.005242 0.622 Uiso 1 1 calc GR . . . .
C138 C 0.4834(5) -0.1225(11) 0.4569(3) 0.206(7) Uani 1 1 d . U . . .
H13G H 0.496530 -0.177105 0.448415 0.309 Uiso 1 1 calc GR . . . .
H13H H 0.507451 -0.109109 0.479982 0.309 Uiso 1 1 calc GR . . . .
H13I H 0.486129 -0.074679 0.440932 0.309 Uiso 1 1 calc GR . . . .
C66 C 0.7575(7) 0.2844(17) 0.4935(4) 0.225(8) Uani 1 1 d . . . . .
C68 C 0.7103(8) 0.3520(12) 0.4924(5) 0.263(11) Uani 1 1 d . U . . .
H68A H 0.719735 0.406282 0.481878 0.395 Uiso 1 1 calc GR . . . .
H68B H 0.706906 0.363875 0.515993 0.395 Uiso 1 1 calc GR . . . .
H68C H 0.673912 0.328986 0.478482 0.395 Uiso 1 1 calc GR . . . .
C67 C 0.7613(9) 0.2386(14) 0.5279(3) 0.284(12) Uani 1 1 d . U . . .
H67A H 0.745094 0.179601 0.523636 0.426 Uiso 1 1 calc GR . . . .
H67B H 0.739758 0.272122 0.541487 0.426 Uiso 1 1 calc GR . . . .
H67C H 0.801379 0.234549 0.540807 0.426 Uiso 1 1 calc GR . . . .
C23 C 0.6649(6) 0.0928(15) 0.0078(5) 0.48(3) Uani 1 1 d D U . . .
H23A H 0.644708 0.078170 -0.016065 0.726 Uiso 1 1 calc GR . . . .
H23B H 0.695978 0.050881 0.016043 0.726 Uiso 1 1 calc GR . . . .
H23C H 0.680721 0.152080 0.008395 0.726 Uiso 1 1 calc GR . . . .
F13 F 0.6323(3) -0.1725(6) 0.3383(2) 0.191(3) Uani 1 1 d . U . . .
F14 F 0.6182(3) -0.1905(5) 0.3901(2) 0.191(3) Uani 1 1 d . U . . .
F15 F 0.7039(4) -0.2165(8) 0.3833(2) 0.296(6) Uani 1 1 d . U . . .
F16 F 0.6286(6) -0.3121(6) 0.3595(3) 0.307(6) Uani 1 1 d . U . . .
B4 B 0.6446(9) -0.2208(17) 0.3662(6) 0.208(6) Uani 1 1 d . U . . .
C90 C 0.2302(8) -0.4166(10) 0.0166(3) 0.234(9) Uani 1 1 d . U . . .
H90A H 0.271804 -0.420552 0.025336 0.351 Uiso 1 1 calc GR . . . .
H90B H 0.217331 -0.459575 -0.001935 0.351 Uiso 1 1 calc GR . . . .
H90C H 0.211894 -0.428758 0.035591 0.351 Uiso 1 1 calc GR . . . .


_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
Fe2 N14 1.984(8) . ?
Fe2 N15 2.003(7) . ?
Fe2 N12 1.963(7) . ?
Fe2 N13 1.975(7) . ?
Fe2 N10 2.008(6) . ?
Fe2 N11 1.950(7) . ?
Fe1 N3 1.951(7) . ?
Fe1 N4 1.990(7) . ?
Fe1 N1 1.942(7) . ?
Fe1 N6 1.999(7) . ?
Fe1 N2 2.013(7) . ?
Fe1 N5 1.977(7) . ?
F7 B2 1.391(11) . ?
F12 B3 1.408(12) . ?
F9 B3 1.345(12) . ?
F8 B2 1.411(10) . ?
F6 B2 1.362(11) . ?
F10 B3 1.396(13) . ?
F5 B2 1.363(10) . ?
F11 B3 1.397(11) . ?
N3 C24 1.318(9) . ?
N3 C30 1.434(10) . ?
N14 C122 1.353(9) . ?
N14 C116 1.335(9) . ?
N8 C24 1.384(9) . ?
N8 C25 1.417(9) . ?
N8 C36 1.444(9) . ?
N17 C93 1.381(10) . ?
N17 C105 1.511(9) . ?
N17 C94 1.356(10) . ?
N15 C123 1.319(10) . ?
N15 C124 1.316(10) . ?
N12 C93 1.363(9) . ?
N12 C99 1.353(10) . ?
N4 C31 1.344(9) . ?
N4 C32 1.329(10) . ?
N13 C100 1.379(9) . ?
N13 C101 1.347(10) . ?
N10 C76 1.372(9) . ?
N10 C70 1.357(9) . ?
N1 C7 1.390(10) . ?
N1 C1 1.349(9) . ?
N11 C77 1.375(10) . ?
N11 C78 1.435(10) . ?
N16 C70 1.370(10) . ?
N16 C71 1.399(10) . ?
N16 C82 1.439(10) . ?
N6 C54 1.348(10) . ?
N6 C55 1.393(9) . ?
N18 C116 1.393(10) . ?
N18 C117 1.396(10) . ?
N18 C128 1.423(10) . ?
N7 C2 1.373(10) . ?
N7 C1 1.377(10) . ?
N7 C13 1.457(10) . ?
C122 C117 1.396(11) . ?
C122 C121 1.383(11) . ?
F2 B1 1.373(15) . ?
N2 C9 1.371(10) . ?
N2 C8 1.335(10) . ?
N5 C53 1.481(10) . ?
N5 C47 1.262(9) . ?
N9 C48 1.372(9) . ?
N9 C47 1.335(9) . ?
N9 C59 1.482(11) . ?
C116 C123 1.458(11) . ?
F1 B1 1.296(15) . ?
C93 C100 1.392(11) . ?
C24 C31 1.489(11) . ?
C7 C6 1.417(11) . ?
C7 C2 1.383(11) . ?
C117 C118 1.374(11) . ?
C6 C5 1.386(10) . ?
C31 C35 1.370(11) . ?
C2 C3 1.393(11) . ?
C30 C25 1.399(11) . ?
C30 C29 1.352(10) . ?
C25 C26 1.343(11) . ?
C1 C8 1.446(12) . ?
C50 C51 1.355(11) . ?
C50 C49 1.391(11) . ?
C123 C127 1.420(11) . ?
C51 C52 1.391(11) . ?
C37 C36 1.515(11) . ?
C37 C38 1.364(11) . ?
C37 C42 1.419(12) . ?
C120 C121 1.393(11) . ?
C120 C119 1.388(11) . ?
C29 C28 1.373(11) . ?
C54 C47 1.518(11) . ?
C54 C58 1.368(11) . ?
C100 C104 1.458(11) . ?
C74 C75 1.368(10) . ?
C74 C73 1.412(12) . ?
C98 C99 1.396(11) . ?
C98 C97 1.418(12) . ?
F4 B1 1.428(15) . ?
C125 C124 1.349(11) . ?
C125 C126 1.393(11) . ?
C76 C71 1.406(11) . ?
C76 C75 1.405(10) . ?
C5 C4 1.385(11) . ?
C9 C10 1.406(11) . ?
C105 C106 1.521(11) . ?
C8 C12 1.445(12) . ?
C99 C94 1.411(12) . ?
C53 C48 1.402(11) . ?
C53 C52 1.375(10) . ?
C101 C102 1.377(10) . ?
C127 C126 1.379(11) . ?
C26 C27 1.381(11) . ?
C77 C70 1.417(11) . ?
C77 C81 1.380(11) . ?
C104 C103 1.369(11) . ?
C106 C111 1.419(11) . ?
C106 C107 1.366(11) . ?
C109 C110 1.379(12) . ?
C109 C108 1.397(12) . ?
C109 C112 1.556(13) . ?
C11 C10 1.409(11) . ?
C11 C12 1.338(11) . ?
C33 C34 1.429(11) . ?
C33 C32 1.356(11) . ?
C102 C103 1.396(11) . ?
C48 C49 1.380(11) . ?
C97 C96 1.395(12) . ?
C15 C14 1.362(11) . ?
C15 C16 1.349(11) . ?
C43 C40 1.479(12) . ?
C43 C46 1.608(11) . ?
C43 C45 1.536(12) . ?
C43 C44 1.512(12) . ?
C119 C118 1.389(11) . ?
C34 C35 1.407(12) . ?
C80 C81 1.373(11) . ?
C80 C79 1.407(11) . ?
C129 C134 1.423(11) . ?
C129 C128 1.442(11) . ?
C129 C130 1.378(11) . ?
C83 C82 1.459(12) . ?
C83 C84 1.380(12) . ?
C83 C88 1.422(13) . ?
C71 C72 1.412(11) . ?
C111 C110 1.347(11) . ?
C14 C13 1.523(11) . ?
C14 C19 1.424(12) . ?
C40 C39 1.379(12) . ?
C40 C41 1.379(11) . ?
C27 C28 1.412(11) . ?
C39 C38 1.388(11) . ?
C58 C57 1.375(11) . ?
C56 C55 1.374(11) . ?
C56 C57 1.357(11) . ?
C73 C72 1.363(11) . ?
C42 C41 1.390(11) . ?
C107 C108 1.382(12) . ?
C3 C4 1.367(11) . ?
C94 C95 1.428(11) . ?
C78 C79 1.319(10) . ?
C134 C133 1.375(11) . ?
C19 C18 1.337(11) . ?
C95 C96 1.366(11) . ?
C133 C132 1.434(13) . ?
F3 B1 1.374(16) . ?
C84 C85 1.444(14) . ?
C130 C131 1.392(12) . ?
C86 C85 1.309(14) . ?
C86 C89 1.547(16) . ?
C86 C87 1.434(15) . ?
C132 C131 1.435(13) . ?
C132 C135 1.511(13) . ?
C18 C17 1.415(14) . ?
C112 C115 1.519(13) . ?
C112 C113 1.472(14) . ?
C112 C114 1.498(15) . ?
C135 C136 1.501(15) . ?
C135 C137 1.495(15) . ?
C135 C138 1.525(15) . ?
C61 C60 1.354(14) . ?
C61 C62 1.326(17) . ?
C16 C17 1.355(13) . ?
C17 C20 1.442(12) . ?
C88 C87 1.353(14) . ?
C60 C59 1.526(15) . ?
C60 C65 1.391(15) . ?
C65 C64 1.461(16) . ?
C89 C92 1.614(18) . ?
C89 C91 1.513(15) . ?
C89 C90 1.410(16) . ?
C63 C62 1.38(2) . ?
C63 C64 1.439(19) . ?
C63 C66 1.54(2) . ?
C20 C21 1.536(3) . ?
C20 C22 1.536(3) . ?
C20 C23 1.540(3) . ?
C69 C66 1.584(19) . ?
C66 C68 1.53(2) . ?
C66 C67 1.52(2) . ?
F13 B4 1.30(2) . ?
F14 B4 1.35(2) . ?
F15 B4 1.43(2) . ?
F16 B4 1.45(3) . ?

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
N14 Fe2 N15 80.8(3) . . ?
N14 Fe2 N10 99.8(3) . . ?
N15 Fe2 N10 176.4(3) . . ?
N12 Fe2 N14 171.9(3) . . ?
N12 Fe2 N15 91.9(3) . . ?
N12 Fe2 N13 80.8(3) . . ?
N12 Fe2 N10 87.6(3) . . ?
N13 Fe2 N14 95.3(3) . . ?
N13 Fe2 N15 88.3(3) . . ?
N13 Fe2 N10 95.1(3) . . ?
N11 Fe2 N14 85.7(3) . . ?
N11 Fe2 N15 96.4(3) . . ?
N11 Fe2 N12 98.8(3) . . ?
N11 Fe2 N13 175.2(3) . . ?
N11 Fe2 N10 80.2(3) . . ?
N3 Fe1 N4 80.4(3) . . ?
N3 Fe1 N6 98.8(3) . . ?
N3 Fe1 N2 93.6(3) . . ?
N3 Fe1 N5 88.5(3) . . ?
N4 Fe1 N6 175.4(3) . . ?
N4 Fe1 N2 88.9(3) . . ?
N1 Fe1 N3 171.3(3) . . ?
N1 Fe1 N4 93.2(3) . . ?
N1 Fe1 N6 88.0(3) . . ?
N1 Fe1 N2 80.3(3) . . ?
N1 Fe1 N5 98.2(3) . . ?
N6 Fe1 N2 95.7(3) . . ?
N5 Fe1 N4 97.1(3) . . ?
N5 Fe1 N6 78.4(3) . . ?
N5 Fe1 N2 173.9(3) . . ?
C24 N3 Fe1 116.1(6) . . ?
C24 N3 C30 106.3(7) . . ?
C30 N3 Fe1 137.5(5) . . ?
C122 N14 Fe2 139.0(6) . . ?
C116 N14 Fe2 112.5(6) . . ?
C116 N14 C122 108.6(8) . . ?
C24 N8 C25 104.5(6) . . ?
C24 N8 C36 131.7(7) . . ?
C25 N8 C36 122.2(7) . . ?
C93 N17 C105 128.2(7) . . ?
C94 N17 C93 108.1(7) . . ?
C94 N17 C105 122.3(8) . . ?
C123 N15 Fe2 116.0(6) . . ?
C124 N15 Fe2 128.0(6) . . ?
C124 N15 C123 116.0(8) . . ?
C93 N12 Fe2 113.2(6) . . ?
C99 N12 Fe2 140.0(7) . . ?
C99 N12 C93 106.5(7) . . ?
C31 N4 Fe1 116.6(6) . . ?
C32 N4 Fe1 126.8(6) . . ?
C32 N4 C31 116.5(7) . . ?
C100 N13 Fe2 115.4(5) . . ?
C101 N13 Fe2 125.6(6) . . ?
C101 N13 C100 118.8(7) . . ?
C76 N10 Fe2 139.1(6) . . ?
C70 N10 Fe2 111.7(5) . . ?
C70 N10 C76 107.8(7) . . ?
C7 N1 Fe1 139.5(6) . . ?
C1 N1 Fe1 115.5(6) . . ?
C1 N1 C7 104.9(7) . . ?
C77 N11 Fe2 118.1(5) . . ?
C77 N11 C78 115.5(7) . . ?
C78 N11 Fe2 126.0(6) . . ?
C70 N16 C71 106.0(7) . . ?
C70 N16 C82 130.4(7) . . ?
C71 N16 C82 123.4(7) . . ?
C54 N6 Fe1 118.4(5) . . ?
C54 N6 C55 116.2(7) . . ?
C55 N6 Fe1 125.1(6) . . ?
C116 N18 C117 106.1(7) . . ?
C116 N18 C128 129.8(8) . . ?
C117 N18 C128 124.0(8) . . ?
C2 N7 C1 104.9(7) . . ?
C2 N7 C13 125.3(7) . . ?
C1 N7 C13 129.6(7) . . ?
N14 C122 C117 108.8(8) . . ?
N14 C122 C121 129.9(9) . . ?
C121 C122 C117 121.2(8) . . ?
C9 N2 Fe1 124.0(6) . . ?
C8 N2 Fe1 115.2(7) . . ?
C8 N2 C9 120.7(8) . . ?
C53 N5 Fe1 137.0(6) . . ?
C47 N5 Fe1 116.8(6) . . ?
C47 N5 C53 104.1(7) . . ?
C48 N9 C59 121.0(7) . . ?
C47 N9 C48 106.2(7) . . ?
C47 N9 C59 131.4(7) . . ?
N14 C116 N18 109.8(8) . . ?
N14 C116 C123 118.3(8) . . ?
N18 C116 C123 131.9(8) . . ?
N17 C93 C100 132.3(8) . . ?
N12 C93 N17 109.5(7) . . ?
N12 C93 C100 117.8(8) . . ?
N3 C24 N8 113.9(7) . . ?
N3 C24 C31 115.9(7) . . ?
N8 C24 C31 130.2(7) . . ?
N1 C7 C6 129.3(9) . . ?
C2 C7 N1 108.7(8) . . ?
C2 C7 C6 121.9(9) . . ?
C122 C117 N18 106.6(8) . . ?
C118 C117 N18 132.2(9) . . ?
C118 C117 C122 121.2(8) . . ?
C5 C6 C7 117.0(8) . . ?
N4 C31 C24 110.8(7) . . ?
N4 C31 C35 123.7(8) . . ?
C35 C31 C24 125.6(9) . . ?
N7 C2 C7 108.7(8) . . ?
N7 C2 C3 132.0(9) . . ?
C7 C2 C3 119.3(8) . . ?
C25 C30 N3 107.0(7) . . ?
C29 C30 N3 131.0(8) . . ?
C29 C30 C25 122.0(8) . . ?
C30 C25 N8 108.3(7) . . ?
C26 C25 N8 129.5(8) . . ?
C26 C25 C30 122.2(8) . . ?
N1 C1 N7 112.7(8) . . ?
N1 C1 C8 115.7(9) . . ?
N7 C1 C8 131.5(8) . . ?
C51 C50 C49 121.5(8) . . ?
N15 C123 C116 112.0(8) . . ?
N15 C123 C127 124.3(8) . . ?
C127 C123 C116 123.5(9) . . ?
C50 C51 C52 124.0(9) . . ?
C38 C37 C36 121.1(9) . . ?
C38 C37 C42 119.8(8) . . ?
C42 C37 C36 119.1(8) . . ?
C119 C120 C121 120.9(8) . . ?
C30 C29 C28 117.8(8) . . ?
N6 C54 C47 107.9(7) . . ?
N6 C54 C58 124.7(8) . . ?
C58 C54 C47 126.9(8) . . ?
N13 C100 C93 111.7(7) . . ?
N13 C100 C104 119.4(8) . . ?
C93 C100 C104 128.7(8) . . ?
C75 C74 C73 121.5(8) . . ?
C99 C98 C97 116.1(9) . . ?
C124 C125 C126 119.3(8) . . ?
N10 C76 C71 107.5(7) . . ?
N10 C76 C75 132.4(8) . . ?
C75 C76 C71 120.0(7) . . ?
C4 C5 C6 120.7(8) . . ?
N2 C9 C10 120.5(8) . . ?
N17 C105 C106 107.3(6) . . ?
C122 C121 C120 117.4(8) . . ?
N2 C8 C1 112.9(8) . . ?
N2 C8 C12 119.4(9) . . ?
C12 C8 C1 127.7(9) . . ?
N12 C99 C98 130.2(9) . . ?
N12 C99 C94 109.7(8) . . ?
C98 C99 C94 120.0(9) . . ?
N8 C36 C37 110.5(6) . . ?
C48 C53 N5 105.4(7) . . ?
C52 C53 N5 131.4(8) . . ?
C52 C53 C48 123.1(8) . . ?
N13 C101 C102 124.3(8) . . ?
N15 C124 C125 125.4(8) . . ?
C126 C127 C123 117.1(8) . . ?
C25 C26 C27 116.1(8) . . ?
N11 C77 C70 110.2(7) . . ?
N11 C77 C81 122.5(7) . . ?
C81 C77 C70 126.7(8) . . ?
C103 C104 C100 118.6(8) . . ?
C111 C106 C105 121.4(9) . . ?
C107 C106 C105 122.3(9) . . ?
C107 C106 C111 116.3(8) . . ?
N10 C70 N16 110.9(7) . . ?
N10 C70 C77 118.5(7) . . ?
N16 C70 C77 130.6(8) . . ?
C110 C109 C108 117.5(9) . . ?
C110 C109 C112 121.3(10) . . ?
C108 C109 C112 121.1(9) . . ?
C12 C11 C10 119.4(9) . . ?
C32 C33 C34 119.3(8) . . ?
C101 C102 C103 117.8(8) . . ?
N9 C48 C53 107.4(7) . . ?
N9 C48 C49 131.3(8) . . ?
C49 C48 C53 120.6(8) . . ?
C53 C52 C51 114.0(8) . . ?
N5 C47 N9 116.7(7) . . ?
N5 C47 C54 116.6(8) . . ?
N9 C47 C54 126.5(8) . . ?
C96 C97 C98 124.0(9) . . ?
C16 C15 C14 122.5(9) . . ?
C40 C43 C46 110.0(7) . . ?
C40 C43 C45 109.8(7) . . ?
C40 C43 C44 114.1(8) . . ?
C45 C43 C46 109.0(8) . . ?
C44 C43 C46 104.8(7) . . ?
C44 C43 C45 109.0(8) . . ?
C120 C119 C118 121.1(8) . . ?
C35 C34 C33 115.3(8) . . ?
C81 C80 C79 117.0(8) . . ?
C134 C129 C128 118.4(8) . . ?
C130 C129 C134 116.5(8) . . ?
C130 C129 C128 125.0(8) . . ?
C84 C83 C82 121.8(10) . . ?
C84 C83 C88 116.0(9) . . ?
C88 C83 C82 122.1(9) . . ?
N16 C71 C76 107.7(7) . . ?
N16 C71 C72 129.8(9) . . ?
C76 C71 C72 122.4(8) . . ?
C74 C75 C76 117.6(8) . . ?
C110 C111 C106 121.4(8) . . ?
N16 C82 C83 114.4(8) . . ?
C80 C81 C77 120.8(8) . . ?
C9 C10 C11 119.1(9) . . ?
C15 C14 C13 122.5(9) . . ?
C15 C14 C19 117.2(8) . . ?
C19 C14 C13 120.1(8) . . ?
C104 C103 C102 121.0(8) . . ?
C39 C40 C43 123.5(9) . . ?
C41 C40 C43 120.8(9) . . ?
C41 C40 C39 115.7(9) . . ?
C117 C118 C119 117.8(8) . . ?
C26 C27 C28 122.6(8) . . ?
C31 C35 C34 120.0(9) . . ?
C40 C39 C38 123.6(9) . . ?
N7 C13 C14 114.9(7) . . ?
C11 C12 C8 120.7(9) . . ?
C54 C58 C57 116.8(8) . . ?
C57 C56 C55 118.9(9) . . ?
C72 C73 C74 122.8(9) . . ?
C37 C38 C39 119.2(9) . . ?
C41 C42 C37 117.8(8) . . ?
C29 C28 C27 119.4(8) . . ?
C40 C41 C42 123.7(9) . . ?
C106 C107 C108 122.7(9) . . ?
C111 C110 C109 122.0(9) . . ?
N4 C32 C33 125.0(8) . . ?
C4 C3 C2 119.2(9) . . ?
N17 C94 C99 106.0(8) . . ?
N17 C94 C95 131.6(9) . . ?
C99 C94 C95 122.3(9) . . ?
C79 C78 N11 121.6(8) . . ?
C127 C126 C125 117.8(8) . . ?
C78 C79 C80 122.4(8) . . ?
C56 C55 N6 121.5(8) . . ?
C133 C134 C129 122.4(9) . . ?
C56 C57 C58 121.8(9) . . ?
C18 C19 C14 121.1(9) . . ?
C73 C72 C71 115.6(9) . . ?
F7 B2 F8 107.4(7) . . ?
F6 B2 F7 111.6(8) . . ?
F6 B2 F8 109.6(8) . . ?
F6 B2 F5 111.0(8) . . ?
F5 B2 F7 109.0(8) . . ?
F5 B2 F8 108.2(7) . . ?
C3 C4 C5 121.8(9) . . ?
C96 C95 C94 117.5(9) . . ?
F9 B3 F12 111.7(9) . . ?
F9 B3 F10 112.9(10) . . ?
F9 B3 F11 108.8(9) . . ?
F10 B3 F12 108.7(9) . . ?
F10 B3 F11 106.4(8) . . ?
F11 B3 F12 108.1(9) . . ?
C134 C133 C132 121.4(9) . . ?
C83 C84 C85 118.9(10) . . ?
N18 C128 C129 118.6(7) . . ?
C129 C130 C131 122.8(9) . . ?
C95 C96 C97 120.1(9) . . ?
C85 C86 C89 121.8(15) . . ?
C85 C86 C87 114.8(11) . . ?
C87 C86 C89 123.4(14) . . ?
C107 C108 C109 120.0(9) . . ?
C48 C49 C50 116.3(8) . . ?
C133 C132 C131 115.5(9) . . ?
C133 C132 C135 122.0(10) . . ?
C131 C132 C135 122.5(10) . . ?
C19 C18 C17 119.0(9) . . ?
C115 C112 C109 108.9(8) . . ?
C113 C112 C109 115.8(10) . . ?
C113 C112 C115 109.4(9) . . ?
C113 C112 C114 104.4(11) . . ?
C114 C112 C109 109.5(9) . . ?
C114 C112 C115 108.7(11) . . ?
C130 C131 C132 121.2(9) . . ?
C132 C135 C138 109.9(9) . . ?
C136 C135 C132 108.9(10) . . ?
C136 C135 C138 103.7(11) . . ?
C137 C135 C132 114.9(10) . . ?
C137 C135 C136 113.9(11) . . ?
C137 C135 C138 104.9(11) . . ?
C62 C61 C60 121.5(15) . . ?
C15 C16 C17 120.0(10) . . ?
C18 C17 C20 115.8(11) . . ?
C16 C17 C18 120.0(9) . . ?
C16 C17 C20 123.0(12) . . ?
C87 C88 C83 122.6(11) . . ?
C86 C85 C84 125.6(12) . . ?
C61 C60 C59 120.2(14) . . ?
C61 C60 C65 120.9(13) . . ?
C65 C60 C59 118.7(12) . . ?
N9 C59 C60 114.8(9) . . ?
C60 C65 C64 118.3(13) . . ?
C86 C89 C92 108.8(12) . . ?
C91 C89 C86 107.0(11) . . ?
C91 C89 C92 105.4(11) . . ?
C90 C89 C86 115.8(12) . . ?
C90 C89 C92 106.9(14) . . ?
C90 C89 C91 112.5(13) . . ?
C62 C63 C64 116.9(15) . . ?
C62 C63 C66 129.3(19) . . ?
C64 C63 C66 113.3(19) . . ?
C88 C87 C86 121.9(12) . . ?
C17 C20 C21 120.1(10) . . ?
C17 C20 C22 104.6(10) . . ?
C17 C20 C23 118.5(11) . . ?
C21 C20 C22 104.2(3) . . ?
C21 C20 C23 103.7(3) . . ?
C22 C20 C23 103.8(3) . . ?
C61 C62 C63 123.9(16) . . ?
F2 B1 F4 106.8(10) . . ?
F1 B1 F2 112.3(12) . . ?
F1 B1 F4 112.5(13) . . ?
F1 B1 F3 109.8(11) . . ?
F3 B1 F2 109.4(13) . . ?
F3 B1 F4 105.8(12) . . ?
C63 C64 C65 118.4(15) . . ?
C63 C66 C69 107.5(13) . . ?
C68 C66 C63 115.6(15) . . ?
C68 C66 C69 113(2) . . ?
C67 C66 C63 102.7(18) . . ?
C67 C66 C69 115.0(16) . . ?
C67 C66 C68 102.5(15) . . ?
F13 B4 F14 110.9(16) . . ?
F13 B4 F15 112(2) . . ?
F13 B4 F16 113.0(15) . . ?
F14 B4 F15 104.0(13) . . ?
F14 B4 F16 108(2) . . ?
F15 B4 F16 108.8(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 654.7 143.8 ?
2 0.000 0.000 0.500 785.4 178.3 ?
3 0.085 0.496 0.945 9.6 0.0 ?
4 0.500 0.500 0.500 654.7 143.8 ?
5 0.500 0.500 1.000 785.4 178.3 ?
6 0.415 -0.004 0.555 9.6 0.0 ?
7 0.585 0.004 0.445 9.6 0.0 ?
8 0.915 0.504 0.055 9.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
