# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_fe4l6
_database_code_depnum_ccdc_archive 'CCDC 2018446'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C180 H108 Fe4 N24, 8(F6 P), 3(C H4 O), 3(C2 H3 N)'
_chemical_formula_sum            'C189 H129 F48 Fe4 N27 O3 P8'
_chemical_formula_weight         4209.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   16.904(3)
_cell_length_b                   22.714(5)
_cell_length_c                   29.166(6)
_cell_angle_alpha                78.57(3)
_cell_angle_beta                 73.36(3)
_cell_angle_gamma                69.54(3)
_cell_volume                     9992(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    126810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.222
_cell_measurement_theta_min      0.963
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  25.222
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            126810
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.222
_diffrn_reflns_theta_max         25.222
_diffrn_reflns_theta_min         0.963
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26803
_reflns_number_total             32802
_reflns_special_details          
;
A solvent mask was calculated and 500 electrons were found in a volume of 2689Å³ 
in 3 voids per unit cell. This is consistent with the presence of 2[PF6], 2.5[CH3CN], 2.5[CH3OH] per Unit Cell which account for 498 electrons per unit cell.
however, these were included in the refined formula unit.
 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.
;
# start Validation Reply Form
_vrf_PLAT029_fe4l6               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.909 Why?  
RESPONSE: The data was collected at Australian Synchrotron facility 
and the crystal was weakly diffracting. Thus, low completeness was obtained.
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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         1.066
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         32802
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²+10.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C47-C48
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C168) = Uanis(C167)
Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50)
Uanis(C38) = Uanis(C37)
Uanis(C39) = Uanis(C38) = Uanis(C37) = Uanis(C36)
Uanis(C181) = Uanis(C182) = Uanis(N25)
5. Others
 Fixed Sof: O3(0.5) H3A(0.5) C183(0.5) H18A(0.5) H18B(0.5) H18C(0.5) N25(0.5)
 C182(0.5) C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C151(H151), C152(H152), C153(H153), C154(H154), C160(H160), C158(H158),
 C157(H157), C165(H165), C162(H162), C175(H175), C173(H173), C172(H172),
 C180(H180), C179(H179), C178(H178), C177(H177), C31(H31), C32(H32), C33(H33),
 C34(H34), C55(H55), C53(H53), C52(H52), C60(H60), C59(H59), C58(H58), C57(H57),
  C30(H30), C29(H29), C28(H28), C27(H27), C25(H25), C22(H22), C23(H23),
 C12(H12), C15(H15), C10(H10), C7(H7), C8(H8), C1(H1), C2(H2), C3(H3), C4(H4),
 C90(H90), C89(H89), C88(H88), C87(H87), C85(H85), C82(H82), C83(H83), C76(H76),
  C73(H73), C70(H70), C67(H67), C68(H68), C61(H61), C62(H62), C63(H63),
 C64(H64), C91(H91), C92(H92), C93(H93), C94(H94), C100(H100), C98(H98),
 C97(H97), C103(H103), C106(H106), C115(H115), C113(H113), C112(H112),
 C120(H120), C119(H119), C118(H118), C117(H117), C150(H150), C149(H149),
 C148(H148), C147(H147), C145(H145), C142(H142), C143(H143), C136(H136),
 C133(H133), C130(H130), C127(H127), C128(H128), C121(H121), C122(H122),
 C123(H123), C124(H124), C42(H42), C45(H45), C40(H40), C38(H38), C37(H37)
6.b Fitted hexagon refined as free rotating group:
 C46(C41,C42,C43,C44,C45)
6.c Idealised Me refined as rotating group:
 C183(H18A,H18B,H18C), C181(H18D,H18E,H18F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
6.e :
 C170(H170), C168(H168), C18(H18), C20(H20), C80(H80), C78(H78), C108(H108),
 C110(H110), C140(H140), C138(H138), C48(H48), C50(H50)
;
_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 0.45535(3) 0.30085(2) 0.97686(2) 0.03338(12) Uani 1 1 d . . . . .
Fe3 Fe 0.65869(3) 0.27214(2) 0.50384(2) 0.03285(12) Uani 1 1 d . . . . .
Fe4 Fe -0.15693(3) 0.51997(3) 0.72781(2) 0.04616(15) Uani 1 1 d . . . . .
Fe2 Fe 0.23368(3) -0.09285(2) 0.79712(2) 0.03219(12) Uani 1 1 d . . . . .
N14 N 0.53169(19) 0.23198(14) 1.01202(9) 0.0359(6) Uani 1 1 d . . . . .
N13 N 0.54427(19) 0.26343(14) 0.92111(9) 0.0369(6) Uani 1 1 d . . . . .
N12 N 0.63587(17) 0.32410(14) 0.55530(9) 0.0348(6) Uani 1 1 d . . . . .
N11 N 0.65350(17) 0.35350(15) 0.46406(9) 0.0362(6) Uani 1 1 d . . . . .
N15 N 0.5164(2) 0.36158(14) 0.97417(9) 0.0372(6) Uani 1 1 d . . . A 1
N22 N -0.14010(19) 0.49035(16) 0.79291(10) 0.0442(7) Uani 1 1 d . . . . .
N21 N -0.2664(2) 0.50042(17) 0.75660(11) 0.0502(8) Uani 1 1 d . . . . .
N17 N 0.36537(19) 0.32462(14) 1.03591(9) 0.0364(6) Uani 1 1 d . . . . .
N18 N 0.3911(2) 0.24249(14) 0.97944(9) 0.0371(6) Uani 1 1 d . . . . .
N2 N 0.33754(17) -0.08324(13) 0.80781(9) 0.0307(6) Uani 1 1 d . . . . .
N1 N 0.32074(18) -0.16607(14) 0.76595(9) 0.0359(6) Uani 1 1 d . . . . .
N9 N 0.66977(19) 0.22457(14) 0.45107(9) 0.0380(6) Uani 1 1 d . . . . .
N10 N 0.53445(18) 0.28884(14) 0.50902(10) 0.0370(6) Uani 1 1 d . . . . .
N24 N -0.04686(19) 0.53961(16) 0.70061(10) 0.0444(7) Uani 1 1 d . . . . .
N23 N -0.1977(2) 0.60788(18) 0.74189(11) 0.0532(9) Uani 1 1 d . . . . .
N8 N 0.78442(19) 0.24524(15) 0.49793(10) 0.0388(7) Uani 1 1 d . . . . .
N7 N 0.67050(18) 0.19187(14) 0.54571(9) 0.0367(6) Uani 1 1 d . . . . .
N3 N 0.24789(17) -0.04327(14) 0.73315(9) 0.0338(6) Uani 1 1 d . . . . .
N4 N 0.13561(18) -0.10115(15) 0.77736(10) 0.0393(7) Uani 1 1 d . . . . .
N20 N -0.1735(2) 0.5436(2) 0.66127(12) 0.0562(9) Uani 1 1 d . . . . .
N19 N -0.1078(2) 0.43546(18) 0.70636(11) 0.0506(8) Uani 1 1 d . . . . .
N6 N 0.14824(18) -0.02137(15) 0.83055(10) 0.0387(7) Uani 1 1 d . . . . .
N5 N 0.20941(19) -0.13768(15) 0.86208(10) 0.0386(7) Uani 1 1 d . . . . .
C155 C 0.5989(2) 0.19059(18) 0.98420(12) 0.0396(8) Uani 1 1 d . . . . .
C151 C 0.5240(3) 0.22154(18) 1.06010(12) 0.0410(8) Uani 1 1 d . . . . .
H151 H 0.477591 0.249768 1.080135 0.049 Uiso 1 1 calc R . . . .
C152 C 0.5813(3) 0.1713(2) 1.08118(13) 0.0474(9) Uani 1 1 d . . . . .
H152 H 0.574771 0.166083 1.115050 0.057 Uiso 1 1 calc R . . . .
C153 C 0.6483(3) 0.1284(2) 1.05289(14) 0.0490(9) Uani 1 1 d . . . . .
H153 H 0.686807 0.092700 1.066981 0.059 Uiso 1 1 calc R . . . .
C154 C 0.6574(3) 0.1392(2) 1.00365(14) 0.0479(9) Uani 1 1 d . . . . .
H154 H 0.703705 0.111404 0.983197 0.057 Uiso 1 1 calc R . . . .
C156 C 0.6036(2) 0.20724(18) 0.93226(12) 0.0422(8) Uani 1 1 d . . . . .
C160 C 0.5457(2) 0.28341(18) 0.87435(12) 0.0408(8) Uani 1 1 d . . . . .
H160 H 0.506052 0.323146 0.866295 0.049 Uiso 1 1 calc R . . . .
C159 C 0.6027(3) 0.2485(2) 0.83726(12) 0.0478(9) Uani 1 1 d . . . . .
C158 C 0.6612(3) 0.1903(2) 0.84932(15) 0.0640(13) Uani 1 1 d . . . . .
H158 H 0.700455 0.164986 0.824921 0.077 Uiso 1 1 calc R . . . .
C157 C 0.6614(3) 0.1701(2) 0.89725(14) 0.0586(11) Uani 1 1 d . . . . .
H157 H 0.701077 0.130822 0.906024 0.070 Uiso 1 1 calc R . . . .
C161 C 0.6015(3) 0.2729(2) 0.78586(13) 0.0479(9) Uani 1 1 d . . . . .
C166 C 0.5237(3) 0.3010(2) 0.77095(13) 0.0516(10) Uani 1 1 d . . . . .
C165 C 0.5263(3) 0.3263(2) 0.72265(13) 0.0536(10) Uani 1 1 d . . . . .
H165 H 0.473478 0.348691 0.713085 0.064 Uiso 1 1 calc R . . . .
C164 C 0.6052(3) 0.31900(19) 0.68854(12) 0.0450(9) Uani 1 1 d . . . . .
C163 C 0.6830(3) 0.2860(2) 0.70300(14) 0.0590(12) Uani 1 1 d . . . . .
C162 C 0.6802(3) 0.2646(2) 0.75188(14) 0.0614(12) Uani 1 1 d . . . . .
H162 H 0.732941 0.244045 0.761878 0.074 Uiso 1 1 calc R . . . .
C169 C 0.4408(3) 0.3016(3) 0.80232(15) 0.0636(12) Uani 1 1 d . . . . .
C170 C 0.3710(4) 0.3002(3) 0.82537(18) 0.0832(17) Uani 1 1 d . . . . .
H170 H 0.315148 0.299104 0.843814 0.100 Uiso 1 1 calc R . . . .
C167 C 0.7646(3) 0.2762(4) 0.66753(17) 0.0925(15) Uani 1 1 d . . . . .
C168 C 0.8276(3) 0.2671(4) 0.63630(17) 0.0925(15) Uani 1 1 d . . . . .
H168 H 0.878688 0.259653 0.610971 0.111 Uiso 1 1 calc R . . . .
C171 C 0.6073(2) 0.34449(19) 0.63694(12) 0.0433(8) Uani 1 1 d . . . . .
C175 C 0.6307(2) 0.30418(18) 0.60243(11) 0.0379(8) Uani 1 1 d . . . . .
H175 H 0.643764 0.260090 0.612335 0.045 Uiso 1 1 calc R . . . .
C174 C 0.6190(2) 0.38737(17) 0.54120(12) 0.0382(8) Uani 1 1 d . . . . .
C173 C 0.5948(3) 0.4301(2) 0.57426(14) 0.0507(10) Uani 1 1 d . . . . .
H173 H 0.583057 0.474025 0.563895 0.061 Uiso 1 1 calc R . . . .
C172 C 0.5877(3) 0.4083(2) 0.62285(14) 0.0559(11) Uani 1 1 d . . . . .
H172 H 0.569506 0.437339 0.646069 0.067 Uiso 1 1 calc R . . . .
C176 C 0.6299(2) 0.40366(18) 0.48890(12) 0.0374(7) Uani 1 1 d . . . . .
C180 C 0.6698(2) 0.36318(19) 0.41531(12) 0.0399(8) Uani 1 1 d . . . . .
H180 H 0.686478 0.328086 0.397660 0.048 Uiso 1 1 calc R . . . .
C179 C 0.6629(2) 0.4232(2) 0.39036(13) 0.0456(9) Uani 1 1 d . . . . .
H179 H 0.675942 0.428777 0.356173 0.055 Uiso 1 1 calc R . . . .
C178 C 0.6367(3) 0.4744(2) 0.41625(14) 0.0502(10) Uani 1 1 d . . . . .
H178 H 0.630251 0.515804 0.400003 0.060 Uiso 1 1 calc R . . . .
C177 C 0.6199(2) 0.46478(19) 0.46591(14) 0.0447(8) Uani 1 1 d . . . . .
H177 H 0.601735 0.499489 0.484156 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4865(3) 0.41880(18) 0.94892(14) 0.0474(9) Uani 1 1 d . . . . .
C31 C 0.5847(3) 0.35212(19) 0.99181(13) 0.0460(9) Uani 1 1 d . . . . .
H31 H 0.606944 0.312225 1.008951 0.055 Uiso 1 1 calc R . . A .
C32 C 0.6253(3) 0.3976(2) 0.98645(13) 0.0492(9) Uani 1 1 d . . . . .
H32 H 0.673179 0.389224 1.000312 0.059 Uiso 1 1 calc R . . . .
C33 C 0.5949(3) 0.4551(2) 0.96070(15) 0.0519(10) Uani 1 1 d . . . . .
H33 H 0.621726 0.486892 0.956163 0.062 Uiso 1 1 calc R . . . .
C34 C 0.5241(3) 0.4656(2) 0.94146(18) 0.0608(12) Uani 1 1 d . . . . .
H34 H 0.502119 0.504707 0.923350 0.073 Uiso 1 1 calc R . . . .
C51 C -0.0609(3) 0.4622(2) 0.85495(13) 0.0482(9) Uani 1 1 d . . . . .
C55 C -0.0716(2) 0.4876(2) 0.80882(13) 0.0481(9) Uani 1 1 d . . . . .
H55 H -0.028141 0.503830 0.787384 0.058 Uiso 1 1 calc R . . . .
C54 C -0.2033(2) 0.46725(18) 0.82355(13) 0.0433(8) Uani 1 1 d . . . . .
C53 C -0.1980(3) 0.4424(2) 0.86994(14) 0.0527(10) Uani 1 1 d . . . . .
H53 H -0.243193 0.427710 0.891073 0.063 Uiso 1 1 calc R . . . .
C52 C -0.1261(3) 0.4390(2) 0.88584(14) 0.0564(11) Uani 1 1 d . . . . .
H52 H -0.121361 0.420843 0.917606 0.068 Uiso 1 1 calc R . . . .
C56 C -0.2728(2) 0.46994(19) 0.80177(13) 0.0452(9) Uani 1 1 d . . . . .
C60 C -0.3277(3) 0.5055(2) 0.73328(16) 0.0585(11) Uani 1 1 d . . . . .
H60 H -0.324314 0.527287 0.701769 0.070 Uiso 1 1 calc R . . . .
C59 C -0.3944(3) 0.4803(2) 0.75354(17) 0.0616(12) Uani 1 1 d . . . . .
H59 H -0.436482 0.484922 0.736285 0.074 Uiso 1 1 calc R . . . .
C58 C -0.3997(3) 0.4484(2) 0.79870(18) 0.0613(11) Uani 1 1 d . . . . .
H58 H -0.444855 0.430025 0.812990 0.074 Uiso 1 1 calc R . . . .
C57 C -0.3386(3) 0.4435(2) 0.82325(15) 0.0536(10) Uani 1 1 d . . . . .
H57 H -0.341715 0.421901 0.854826 0.064 Uiso 1 1 calc R . . . .
C26 C 0.3131(3) 0.2873(2) 1.05248(12) 0.0443(9) Uani 1 1 d . . . . .
C30 C 0.3526(3) 0.37185(18) 1.06145(13) 0.0450(9) Uani 1 1 d . . . . .
H30 H 0.390200 0.397136 1.050896 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2864(3) 0.3848(2) 1.10261(14) 0.0511(10) Uani 1 1 d . . . . .
H29 H 0.278128 0.419070 1.119407 0.061 Uiso 1 1 calc R . . . .
C28 C 0.2323(3) 0.3474(2) 1.11911(14) 0.0576(11) Uani 1 1 d . . . . .
H28 H 0.186457 0.355739 1.147190 0.069 Uiso 1 1 calc R . . . .
C27 C 0.2463(3) 0.2980(2) 1.09398(14) 0.0577(11) Uani 1 1 d . . . . .
H27 H 0.210605 0.271261 1.104888 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3322(3) 0.2373(2) 1.02205(13) 0.0474(9) Uani 1 1 d . . . . .
C25 C 0.4081(2) 0.20105(17) 0.94776(12) 0.0405(8) Uani 1 1 d . . . . .
H25 H 0.446680 0.205730 0.917365 0.049 Uiso 1 1 calc R . . . .
C21 C 0.3728(3) 0.1523(2) 0.95687(13) 0.0498(9) Uani 1 1 d . . . . .
C22 C 0.3190(4) 0.1442(3) 1.00171(17) 0.0722(14) Uani 1 1 d . . . . .
H22 H 0.296454 0.109615 1.009916 0.087 Uiso 1 1 calc R . . . .
C23 C 0.2981(4) 0.1869(3) 1.03461(16) 0.0685(14) Uani 1 1 d . . . . .
H23 H 0.260921 0.181841 1.065446 0.082 Uiso 1 1 calc R . . . .
C14 C 0.3931(3) 0.1087(2) 0.91968(13) 0.0483(9) Uani 1 1 d . . . . .
C13 C 0.4631(3) 0.0527(2) 0.91776(14) 0.0507(10) Uani 1 1 d . . . . .
C12 C 0.4699(3) 0.0084(2) 0.88830(14) 0.0461(9) Uani 1 1 d . . . . .
H12 H 0.515050 -0.030896 0.888139 0.055 Uiso 1 1 calc R . . . .
C11 C 0.4120(2) 0.02076(18) 0.85927(13) 0.0409(8) Uani 1 1 d . . . . .
C16 C 0.3505(3) 0.08098(19) 0.85610(13) 0.0430(8) Uani 1 1 d . . . . .
C15 C 0.3399(3) 0.12362(19) 0.88771(14) 0.0480(9) Uani 1 1 d . . . . .
H15 H 0.295776 0.163388 0.887324 0.058 Uiso 1 1 calc R . . . .
C17 C 0.5283(3) 0.0404(2) 0.94389(17) 0.0611(11) Uani 1 1 d . . . . .
C18 C 0.5844(4) 0.0319(3) 0.9646(2) 0.0769(15) Uani 1 1 d . . . . .
H18 H 0.628539 0.025188 0.980967 0.092 Uiso 1 1 calc R . . . .
C19 C 0.3035(3) 0.10072(19) 0.81965(14) 0.0489(9) Uani 1 1 d . . . . .
C20 C 0.2669(3) 0.1179(2) 0.78679(17) 0.0608(11) Uani 1 1 d . . . . .
H20 H 0.238284 0.131314 0.761095 0.073 Uiso 1 1 calc R . . . .
C9 C 0.4168(2) -0.02919(17) 0.83168(12) 0.0370(7) Uani 1 1 d . . . . .
C10 C 0.3400(2) -0.03911(16) 0.83165(11) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.286681 -0.013456 0.849327 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4149(2) -0.12170(16) 0.78414(11) 0.0340(7) Uani 1 1 d . . . . .
C7 C 0.4936(2) -0.11424(18) 0.78286(12) 0.0391(8) Uani 1 1 d . . . . .
H7 H 0.546448 -0.141016 0.765718 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4948(2) -0.06776(18) 0.80658(12) 0.0408(8) Uani 1 1 d . . . . .
H8 H 0.548326 -0.062170 0.805769 0.049 Uiso 1 1 calc R . . . .
C5 C 0.4053(2) -0.16869(16) 0.75987(11) 0.0343(7) Uani 1 1 d . . . . .
C1 C 0.3064(2) -0.20850(17) 0.74484(12) 0.0400(8) Uani 1 1 d . . . . .
H1 H 0.248317 -0.207636 0.748573 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3733(3) -0.25276(19) 0.71818(14) 0.0470(9) Uani 1 1 d . . . . .
H2 H 0.360707 -0.281799 0.704153 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4579(3) -0.25502(19) 0.71185(14) 0.0479(9) Uani 1 1 d . . . . .
H3 H 0.504181 -0.285020 0.693209 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4744(2) -0.21249(18) 0.73329(13) 0.0430(8) Uani 1 1 d . . . . .
H4 H 0.532363 -0.213343 0.729800 0.052 Uiso 1 1 calc R . . . .
C86 C 0.5934(2) 0.22030(18) 0.44723(13) 0.0419(8) Uani 1 1 d . . . . .
C90 C 0.7432(3) 0.19300(19) 0.42143(12) 0.0452(9) Uani 1 1 d . . . . .
H90 H 0.797255 0.194910 0.423528 0.054 Uiso 1 1 calc R . . . .
C89 C 0.7423(3) 0.1574(2) 0.38755(14) 0.0518(10) Uani 1 1 d . . . . .
H89 H 0.795310 0.135465 0.367239 0.062 Uiso 1 1 calc R . . . .
C88 C 0.6657(3) 0.1541(2) 0.38373(15) 0.0585(11) Uani 1 1 d . . . . .
H88 H 0.664510 0.130229 0.360727 0.070 Uiso 1 1 calc R . . . .
C87 C 0.5889(3) 0.1863(2) 0.41416(15) 0.0552(10) Uani 1 1 d . . . . .
H87 H 0.534440 0.184954 0.412210 0.066 Uiso 1 1 calc R . . . .
C84 C 0.5159(2) 0.25723(19) 0.48039(13) 0.0433(8) Uani 1 1 d . . . . .
C85 C 0.4675(2) 0.32691(18) 0.53809(12) 0.0386(8) Uani 1 1 d . . . . .
H85 H 0.479584 0.349264 0.558186 0.046 Uiso 1 1 calc R . . . .
C81 C 0.3810(2) 0.3350(2) 0.54002(13) 0.0452(9) Uani 1 1 d . . . . .
C82 C 0.3639(3) 0.3002(2) 0.51244(16) 0.0578(11) Uani 1 1 d . . . . .
H82 H 0.305717 0.303467 0.513846 0.069 Uiso 1 1 calc R . . . .
C83 C 0.4318(3) 0.2607(2) 0.48294(16) 0.0550(10) Uani 1 1 d . . . . .
H83 H 0.420860 0.235826 0.464306 0.066 Uiso 1 1 calc R . . . .
C74 C 0.3100(2) 0.3824(2) 0.56951(14) 0.0468(9) Uani 1 1 d . . . . .
C75 C 0.2963(2) 0.3779(2) 0.61976(14) 0.0518(10) Uani 1 1 d . . . . .
C76 C 0.2270(2) 0.4232(2) 0.64510(15) 0.0544(10) Uani 1 1 d . . . . .
H76 H 0.216236 0.419361 0.679195 0.065 Uiso 1 1 calc R . . . .
C71 C 0.1731(2) 0.4742(2) 0.62164(15) 0.0511(10) Uani 1 1 d . . . . .
C72 C 0.1894(2) 0.4797(2) 0.57081(15) 0.0550(11) Uani 1 1 d . . . . .
C73 C 0.2578(2) 0.4330(2) 0.54539(15) 0.0511(10) Uani 1 1 d . . . . .
H73 H 0.268289 0.436169 0.511339 0.061 Uiso 1 1 calc R . . . .
C79 C 0.3531(3) 0.3265(2) 0.64489(15) 0.0628(12) Uani 1 1 d . . . . .
C80 C 0.4016(4) 0.2842(3) 0.66348(18) 0.0775(15) Uani 1 1 d . . . . .
H80 H 0.440781 0.250066 0.678473 0.093 Uiso 1 1 calc R . . . .
C77 C 0.1373(3) 0.5322(3) 0.54484(18) 0.0698(14) Uani 1 1 d . . . . .
C78 C 0.0930(5) 0.5747(3) 0.5241(2) 0.114(3) Uani 1 1 d . . . . .
H78 H 0.057276 0.609042 0.507272 0.137 Uiso 1 1 calc R . . . .
C69 C 0.0967(2) 0.5206(2) 0.64906(15) 0.0509(10) Uani 1 1 d . . . . .
C70 C 0.0285(2) 0.4999(2) 0.67762(13) 0.0467(9) Uani 1 1 d . . . . .
H70 H 0.034887 0.456073 0.681255 0.056 Uiso 1 1 calc R . . . .
C66 C -0.0544(2) 0.6013(2) 0.69719(14) 0.0495(10) Uani 1 1 d . . . . .
C67 C 0.0120(3) 0.6250(3) 0.66992(17) 0.0621(12) Uani 1 1 d . . . . .
H67 H 0.005642 0.668510 0.668473 0.075 Uiso 1 1 calc R . . . .
C68 C 0.0878(3) 0.5846(3) 0.64473(17) 0.0624(12) Uani 1 1 d . . . . .
H68 H 0.132941 0.600360 0.624857 0.075 Uiso 1 1 calc R . . . .
C65 C -0.1393(3) 0.6401(2) 0.72363(14) 0.0548(11) Uani 1 1 d . . . . .
C61 C -0.2782(3) 0.6396(2) 0.76631(15) 0.0650(13) Uani 1 1 d . . . . .
H61 H -0.320177 0.617985 0.778740 0.078 Uiso 1 1 calc R . . . .
C62 C -0.3013(3) 0.7024(3) 0.77378(17) 0.0773(17) Uani 1 1 d . . . . .
H62 H -0.357867 0.723198 0.791584 0.093 Uiso 1 1 calc R . . . .
C63 C -0.2414(4) 0.7342(3) 0.7551(2) 0.0783(16) Uani 1 1 d . . . . .
H63 H -0.256713 0.777561 0.759352 0.094 Uiso 1 1 calc R . . . .
C64 C -0.1588(3) 0.7034(2) 0.73004(18) 0.0694(13) Uani 1 1 d . . . . .
H64 H -0.116444 0.724617 0.717500 0.083 Uiso 1 1 calc R . . . .
C95 C 0.8187(2) 0.1872(2) 0.52003(14) 0.0457(9) Uani 1 1 d . . . . .
C91 C 0.8393(2) 0.2777(2) 0.47290(14) 0.0459(9) Uani 1 1 d . . . . .
H91 H 0.815973 0.318688 0.457519 0.055 Uiso 1 1 calc R . . . .
C92 C 0.9284(3) 0.2539(2) 0.46860(18) 0.0606(11) Uani 1 1 d . . . . .
H92 H 0.965177 0.278081 0.450489 0.073 Uiso 1 1 calc R . . . .
C93 C 0.9626(3) 0.1949(3) 0.4910(2) 0.0713(14) Uani 1 1 d . . . . .
H93 H 1.023355 0.177550 0.488538 0.086 Uiso 1 1 calc R . . . .
C94 C 0.9072(3) 0.1610(2) 0.5170(2) 0.0660(13) Uani 1 1 d . . . . .
H94 H 0.929648 0.120009 0.532711 0.079 Uiso 1 1 calc R . . . .
C96 C 0.7543(2) 0.1554(2) 0.54569(13) 0.0467(9) Uani 1 1 d . . . . .
C100 C 0.6068(2) 0.16659(17) 0.56915(11) 0.0388(8) Uani 1 1 d . . . . .
H100 H 0.548388 0.192705 0.571050 0.047 Uiso 1 1 calc R . . . .
C99 C 0.6213(3) 0.10410(19) 0.59098(13) 0.0460(9) Uani 1 1 d . . . . .
C98 C 0.7082(3) 0.0669(2) 0.58828(17) 0.0631(12) Uani 1 1 d . . . . .
H98 H 0.721529 0.023912 0.601646 0.076 Uiso 1 1 calc R . . . .
C97 C 0.7745(3) 0.0927(2) 0.56623(18) 0.0612(12) Uani 1 1 d . . . . .
H97 H 0.833334 0.067997 0.565085 0.073 Uiso 1 1 calc R . . . .
C101 C 0.5460(3) 0.08046(19) 0.61150(13) 0.0471(9) Uani 1 1 d . . . . .
C102 C 0.5437(3) 0.0330(2) 0.65043(16) 0.0571(11) Uani 1 1 d . . . . .
C103 C 0.4706(3) 0.0116(2) 0.66535(15) 0.0572(11) Uani 1 1 d . . . . .
H103 H 0.470088 -0.021665 0.690822 0.069 Uiso 1 1 calc R . . . .
C104 C 0.3988(2) 0.03642(19) 0.64497(13) 0.0443(8) Uani 1 1 d . . . . .
C105 C 0.4048(3) 0.0819(2) 0.60477(15) 0.0566(11) Uani 1 1 d . . . . .
C106 C 0.4785(3) 0.1025(2) 0.58905(15) 0.0561(11) Uani 1 1 d . . . . .
H106 H 0.481700 0.132975 0.561663 0.067 Uiso 1 1 calc R . . . .
C107 C 0.6104(3) 0.0059(3) 0.67729(17) 0.0692(14) Uani 1 1 d . . . . .
C108 C 0.6619(4) -0.0191(3) 0.7013(2) 0.0883(19) Uani 1 1 d . . . . .
H108 H 0.702961 -0.039140 0.720456 0.106 Uiso 1 1 calc R . . . .
C109 C 0.3383(3) 0.1133(2) 0.57839(16) 0.0603(11) Uani 1 1 d . . . . .
C110 C 0.2910(4) 0.1402(3) 0.5532(2) 0.0803(16) Uani 1 1 d . . . . .
H110 H 0.252576 0.162125 0.532818 0.096 Uiso 1 1 calc R . . . .
C111 C 0.3242(2) 0.01120(18) 0.66463(12) 0.0408(8) Uani 1 1 d . . . . .
C115 C 0.3097(2) -0.01574(16) 0.71225(12) 0.0355(7) Uani 1 1 d . . . . .
H115 H 0.346163 -0.014526 0.731272 0.043 Uiso 1 1 calc R . . . .
C114 C 0.1913(2) -0.04108(17) 0.70736(12) 0.0394(8) Uani 1 1 d . . . . .
C113 C 0.2005(3) -0.0136(2) 0.65991(15) 0.0536(10) Uani 1 1 d . . . . .
H113 H 0.159589 -0.011352 0.642547 0.064 Uiso 1 1 calc R . . . .
C112 C 0.2683(3) 0.0103(2) 0.63774(15) 0.0543(10) Uani 1 1 d . . . . .
H112 H 0.276946 0.026000 0.604584 0.065 Uiso 1 1 calc R . . . .
C116 C 0.1250(2) -0.07088(18) 0.73370(12) 0.0402(8) Uani 1 1 d . . . . .
C120 C 0.0779(3) -0.1303(2) 0.80367(14) 0.0505(10) Uani 1 1 d . . . . .
H120 H 0.085660 -0.152438 0.834122 0.061 Uiso 1 1 calc R . . . .
C119 C 0.0074(3) -0.1294(3) 0.78806(16) 0.0604(12) Uani 1 1 d . . . . .
H119 H -0.032518 -0.150231 0.807637 0.072 Uiso 1 1 calc R . . . .
C118 C -0.0039(3) -0.0982(3) 0.74427(17) 0.0649(13) Uani 1 1 d . . . . .
H118 H -0.052154 -0.096895 0.733125 0.078 Uiso 1 1 calc R . . . .
C117 C 0.0549(3) -0.0684(2) 0.71627(15) 0.0554(11) Uani 1 1 d . . . . .
H117 H 0.047937 -0.046662 0.685616 0.066 Uiso 1 1 calc R . . . .
C146 C -0.1336(3) 0.4964(3) 0.63305(15) 0.0632(13) Uani 1 1 d . . . . .
C150 C -0.2086(3) 0.6029(3) 0.64100(16) 0.0644(13) Uani 1 1 d . . . . .
H150 H -0.238454 0.636159 0.660958 0.077 Uiso 1 1 calc R . . . .
C149 C -0.2017(3) 0.6161(3) 0.59166(18) 0.0799(18) Uani 1 1 d . . . . .
H149 H -0.225650 0.658029 0.578025 0.096 Uiso 1 1 calc R . . . .
C148 C -0.1603(4) 0.5682(4) 0.56286(19) 0.091(2) Uani 1 1 d . . . . .
H148 H -0.155126 0.576789 0.529089 0.110 Uiso 1 1 calc R . . . .
C147 C -0.1256(4) 0.5067(4) 0.58319(17) 0.0854(19) Uani 1 1 d . . . . .
H147 H -0.097445 0.472754 0.563788 0.102 Uiso 1 1 calc R . . . .
C144 C -0.1003(3) 0.4338(3) 0.65886(15) 0.0672(13) Uani 1 1 d . . . . .
C145 C -0.0808(2) 0.3799(2) 0.73362(14) 0.0507(10) Uani 1 1 d . . . . .
H145 H -0.087339 0.380815 0.766952 0.061 Uiso 1 1 calc R . . . .
C141 C -0.0446(3) 0.3227(3) 0.71569(17) 0.0655(13) Uani 1 1 d . . . . .
C142 C -0.0345(5) 0.3227(3) 0.6661(2) 0.099(2) Uani 1 1 d . . . . .
H142 H -0.007130 0.284255 0.651768 0.118 Uiso 1 1 calc R . . . .
C143 C -0.0642(4) 0.3785(3) 0.63843(19) 0.092(2) Uani 1 1 d . . . . .
H143 H -0.059600 0.378484 0.605200 0.110 Uiso 1 1 calc R . . . .
C134 C -0.0204(3) 0.2629(2) 0.74767(17) 0.0638(13) Uani 1 1 d . . . . .
C135 C 0.0333(3) 0.2539(2) 0.77942(16) 0.0572(11) Uani 1 1 d . . . . .
C136 C 0.0532(3) 0.1961(2) 0.80834(16) 0.0559(11) Uani 1 1 d . . . . .
H136 H 0.089235 0.189728 0.829770 0.067 Uiso 1 1 calc R . . . .
C131 C 0.0223(3) 0.1483(2) 0.80662(16) 0.0565(11) Uani 1 1 d . . . . .
C132 C -0.0328(3) 0.1577(3) 0.7763(2) 0.0744(15) Uani 1 1 d . . . . .
C133 C -0.0527(4) 0.2155(3) 0.7469(2) 0.0803(17) Uani 1 1 d . . . . .
H133 H -0.089550 0.221887 0.725889 0.096 Uiso 1 1 calc R . . . .
C139 C 0.0729(3) 0.3007(3) 0.77985(17) 0.0618(12) Uani 1 1 d . . . . .
C140 C 0.1080(4) 0.3377(3) 0.7796(2) 0.0759(14) Uani 1 1 d . . . . .
H140 H 0.136146 0.367424 0.779333 0.091 Uiso 1 1 calc R . . . .
C137 C -0.0697(5) 0.1090(3) 0.7749(3) 0.110(3) Uani 1 1 d . . . . .
C138 C -0.1007(7) 0.0684(4) 0.7758(5) 0.163(5) Uani 1 1 d . . . . .
H138 H -0.125219 0.036338 0.776449 0.196 Uiso 1 1 calc R . . . .
C129 C 0.0501(2) 0.0852(2) 0.83399(15) 0.0525(10) Uani 1 1 d . . . . .
C130 C 0.1185(2) 0.03849(19) 0.81031(14) 0.0424(8) Uani 1 1 d . . . . .
H130 H 0.146069 0.049137 0.777960 0.051 Uiso 1 1 calc R . . . .
C126 C 0.1081(2) -0.0368(2) 0.87702(13) 0.0446(9) Uani 1 1 d . . . . .
C127 C 0.0378(3) 0.0075(3) 0.90245(16) 0.0615(12) Uani 1 1 d . . . . .
H127 H 0.009761 -0.004256 0.934432 0.074 Uiso 1 1 calc R . . . .
C128 C 0.0084(3) 0.0688(3) 0.88121(17) 0.0686(14) Uani 1 1 d . . . . .
H128 H -0.039435 0.099297 0.898508 0.082 Uiso 1 1 calc R . . . .
C125 C 0.1467(2) -0.1016(2) 0.89539(13) 0.0448(9) Uani 1 1 d . . . . .
C121 C 0.2502(3) -0.19815(19) 0.87608(14) 0.0458(9) Uani 1 1 d . . . . .
H121 H 0.294425 -0.223248 0.852996 0.055 Uiso 1 1 calc R . . . .
C122 C 0.2297(3) -0.2251(3) 0.92330(15) 0.0617(12) Uani 1 1 d . . . . .
H122 H 0.259586 -0.268003 0.932242 0.074 Uiso 1 1 calc R . . . .
C123 C 0.1656(3) -0.1890(3) 0.95710(16) 0.0680(14) Uani 1 1 d . . . . .
H123 H 0.150694 -0.206811 0.989474 0.082 Uiso 1 1 calc R . . . .
C124 C 0.1236(3) -0.1272(3) 0.94346(14) 0.0612(12) Uani 1 1 d . . . . .
H124 H 0.079241 -0.101826 0.966296 0.073 Uiso 1 1 calc R . . . .
C46 C 0.1345(2) 0.39025(14) 0.90803(15) 0.119(3) Uani 1 1 d . . . . .
C41 C 0.17405(17) 0.43738(16) 0.89558(12) 0.0570(11) Uani 1 1 d G . . . .
C42 C 0.1369(2) 0.49404(13) 0.86997(12) 0.0703(13) Uani 1 1 d G . . . .
H42 H 0.163922 0.526253 0.861459 0.084 Uiso 1 1 calc R . . . .
C43 C 0.0602(2) 0.50358(12) 0.85680(12) 0.0701(14) Uani 1 1 d G . . . .
C44 C 0.02061(16) 0.45646(15) 0.86925(11) 0.0518(10) Uani 1 1 d G . . . .
C45 C 0.0578(2) 0.39979(14) 0.89487(14) 0.0884(19) Uani 1 1 d G . . . .
H45 H 0.030743 0.367581 0.903376 0.106 Uiso 1 1 calc R . . . .
C47 C 0.0235(5) 0.5642(4) 0.8319(4) 0.1293(16) Uani 1 1 d D . . . .
N16 N 0.3845(2) 0.37340(14) 0.94086(10) 0.0393(7) Uani 1 1 d . . . . .
C40 C 0.3108(2) 0.37694(19) 0.92887(12) 0.0420(8) Uani 1 1 d . . . . .
H40 H 0.293695 0.339926 0.935038 0.050 Uiso 1 1 calc R . . . .
C39 C 0.2592(4) 0.4319(3) 0.9081(3) 0.1051(13) Uani 1 1 d . . . . .
C36 C 0.4093(4) 0.4257(3) 0.9324(3) 0.1051(13) Uani 1 1 d . . . . .
C49 C 0.1707(5) 0.3241(4) 0.9279(4) 0.1293(16) Uani 1 1 d . U . . .
C48 C 0.0001(5) 0.6175(4) 0.8114(3) 0.1293(16) Uani 1 1 d D . . B 2
H48 H -0.018099 0.658895 0.795428 0.155 Uiso 1 1 calc R . . B 2
C50 C 0.1894(5) 0.2706(4) 0.9439(3) 0.1293(16) Uani 1 1 d . . . C 2
H50 H 0.204488 0.227427 0.956787 0.155 Uiso 1 1 calc R . . C 2
P2 P 0.44547(8) 0.40297(5) 0.37844(4) 0.0549(3) Uani 1 1 d . . . . .
P1 P 0.47709(8) 0.63895(6) 0.84908(4) 0.0577(3) Uani 1 1 d . . . . .
P6 P -0.09599(9) 0.71506(7) 0.47328(5) 0.0641(3) Uani 1 1 d . . . . .
P3 P 0.14050(9) 0.71715(7) 0.70081(5) 0.0682(3) Uani 1 1 d . . . . .
P5 P 0.16205(8) 0.04411(8) 0.98155(5) 0.0696(4) Uani 1 1 d . . . . .
P4 P 0.81337(9) 0.26578(6) 0.89999(5) 0.0683(4) Uani 1 1 d . . . . .
F8 F 0.45123(17) 0.41293(12) 0.43011(9) 0.0611(6) Uani 1 1 d . . . . .
F10 F 0.50104(17) 0.45073(12) 0.35367(9) 0.0630(6) Uani 1 1 d . . . . .
F35 F 0.00422(19) 0.70894(15) 0.44885(10) 0.0746(8) Uani 1 1 d . . . . .
F9 F 0.35809(17) 0.46220(12) 0.38145(11) 0.0663(7) Uani 1 1 d . . . . .
F32 F -0.11585(18) 0.78801(14) 0.47846(11) 0.0697(7) Uani 1 1 d . . . . .
F23 F 0.76539(19) 0.22729(15) 0.94460(11) 0.0772(8) Uani 1 1 d . . . . .
F12 F 0.53303(18) 0.34468(12) 0.37504(10) 0.0694(8) Uani 1 1 d . . . . .
F31 F -0.07434(17) 0.69601(15) 0.52481(9) 0.0675(7) Uani 1 1 d . . . . .
F11 F 0.4412(2) 0.39420(13) 0.32605(12) 0.0907(11) Uani 1 1 d . . . . .
F14 F 0.13253(19) 0.71299(16) 0.64831(10) 0.0767(8) Uani 1 1 d . . . . .
F20 F 0.8204(2) 0.21797(17) 0.86478(13) 0.0972(11) Uani 1 1 d . . . . .
F15 F 0.24233(19) 0.70526(19) 0.67999(12) 0.0883(10) Uani 1 1 d . . . . .
F3 F 0.53058(18) 0.63367(14) 0.79502(9) 0.0689(7) Uani 1 1 d . . . . .
F36 F -0.0741(3) 0.64225(16) 0.46772(13) 0.0949(11) Uani 1 1 d . . . . .
F24 F 0.80783(19) 0.31307(14) 0.93574(11) 0.0784(8) Uani 1 1 d . . . . .
F18 F 0.0380(2) 0.72893(17) 0.72124(12) 0.0867(9) Uani 1 1 d . . . . .
F22 F 0.7211(2) 0.30925(15) 0.89030(10) 0.0801(9) Uani 1 1 d . . . . .
F33 F -0.1949(2) 0.72024(17) 0.49761(13) 0.0874(10) Uani 1 1 d . . . . .
F16 F 0.1570(2) 0.64362(16) 0.71313(12) 0.0859(9) Uani 1 1 d . . . . .
F34 F -0.1173(3) 0.73394(17) 0.42157(12) 0.0950(11) Uani 1 1 d . . . . .
F7 F 0.3903(2) 0.35597(15) 0.40241(15) 0.0933(11) Uani 1 1 d . . . . .
F21 F 0.8610(2) 0.30472(16) 0.85604(12) 0.1006(12) Uani 1 1 d . . . . .
F5 F 0.4521(2) 0.57802(16) 0.84827(14) 0.0907(10) Uani 1 1 d . . . . .
F2 F 0.3937(2) 0.68208(16) 0.82971(11) 0.0890(10) Uani 1 1 d . . . . .
F4 F 0.5620(2) 0.59333(17) 0.86685(14) 0.0953(11) Uani 1 1 d . . . . .
F19 F 0.9052(2) 0.22162(18) 0.91099(16) 0.1047(12) Uani 1 1 d . . . . .
F1 F 0.5042(3) 0.69873(16) 0.84999(12) 0.1078(13) Uani 1 1 d . . . . .
F27 F 0.06312(19) 0.0675(2) 0.98048(14) 0.1139(15) Uani 1 1 d . . . . .
F28 F 0.1696(3) 0.11326(19) 0.96584(16) 0.1127(13) Uani 1 1 d . . . . .
F30 F 0.2604(2) 0.02138(17) 0.98367(17) 0.1063(13) Uani 1 1 d . . . . .
F13 F 0.1242(3) 0.79061(18) 0.68921(18) 0.1270(17) Uani 1 1 d . . . . .
F25 F 0.1900(2) 0.0313(3) 0.92788(15) 0.145(2) Uani 1 1 d . . . . .
F29 F 0.1286(3) 0.0632(3) 1.03601(14) 0.1223(15) Uani 1 1 d . . . . .
F17 F 0.1489(3) 0.7214(3) 0.75248(13) 0.1184(15) Uani 1 1 d . . . . .
F6 F 0.4241(3) 0.6427(3) 0.90292(12) 0.1378(18) Uani 1 1 d . . . . .
F26 F 0.1542(3) -0.0236(2) 1.0003(3) 0.161(2) Uani 1 1 d . . . . .
O3 O 0.2319(4) 0.4313(3) 0.7623(2) 0.0574(15) Uani 0.5 1 d . . P . .
H3A H 0.286173 0.417515 0.752413 0.086 Uiso 0.5 1 calc GR . P . .
C183 C 0.2031(7) 0.4940(5) 0.7461(3) 0.067(3) Uani 0.5 1 d . . P . .
H18A H 0.146348 0.503755 0.738941 0.101 Uiso 0.5 1 calc GR . P . .
H18B H 0.244676 0.503597 0.716862 0.101 Uiso 0.5 1 calc GR . P . .
H18C H 0.197507 0.519532 0.770971 0.101 Uiso 0.5 1 calc GR . P . .
N25 N 0.5609(9) 0.1731(4) 0.6969(4) 0.097(2) Uani 0.5 1 d . . P . .
C182 C 0.5593(11) 0.1477(5) 0.7282(5) 0.097(2) Uani 0.5 1 d . . P . .
C181 C 0.5535(11) 0.1110(5) 0.7768(4) 0.097(2) Uani 0.5 1 d . . P . .
H18D H 0.536823 0.073842 0.776738 0.146 Uiso 0.5 1 calc GR . P . .
H18E H 0.509683 0.137738 0.800762 0.146 Uiso 0.5 1 calc GR . P . .
H18F H 0.610024 0.097435 0.784978 0.146 Uiso 0.5 1 calc GR . P . .
C38 C 0.2846(4) 0.4855(3) 0.9030(3) 0.1051(13) Uani 1 1 d . . . . .
H38 H 0.249757 0.524718 0.890413 0.126 Uiso 1 1 calc R . . . .
C37 C 0.3585(4) 0.4843(3) 0.9156(3) 0.1051(13) Uani 1 1 d . . . . .
H37 H 0.373562 0.521611 0.912868 0.126 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 N14 1.968(3) . ?
Fe1 N13 1.970(3) . ?
Fe1 N15 1.969(3) . ?
Fe1 N17 1.966(3) . ?
Fe1 N18 1.965(3) . ?
Fe1 N16 1.977(3) . ?
Fe3 N12 1.961(3) . ?
Fe3 N11 1.966(3) . ?
Fe3 N9 1.981(3) . ?
Fe3 N10 1.965(3) . ?
Fe3 N8 1.961(3) . ?
Fe3 N7 1.964(3) . ?
Fe4 N22 1.951(3) . ?
Fe4 N21 1.965(3) . ?
Fe4 N24 1.971(3) . ?
Fe4 N23 1.957(4) . ?
Fe4 N20 1.982(3) . ?
Fe4 N19 1.957(4) . ?
Fe2 N2 1.958(3) . ?
Fe2 N1 1.970(3) . ?
Fe2 N3 1.977(3) . ?
Fe2 N4 1.981(3) . ?
Fe2 N6 1.963(3) . ?
Fe2 N5 1.969(3) . ?
N14 C155 1.364(5) . ?
N14 C151 1.351(4) . ?
N13 C156 1.367(5) . ?
N13 C160 1.345(4) . ?
N12 C175 1.347(4) . ?
N12 C174 1.364(5) . ?
N11 C176 1.351(5) . ?
N11 C180 1.356(4) . ?
N15 C35 1.364(5) . ?
N15 C31 1.330(5) . ?
N22 C55 1.343(5) . ?
N22 C54 1.369(5) . ?
N21 C56 1.355(5) . ?
N21 C60 1.356(5) . ?
N17 C26 1.360(5) . ?
N17 C30 1.347(5) . ?
N18 C24 1.366(5) . ?
N18 C25 1.351(5) . ?
N2 C10 1.346(4) . ?
N2 C6 1.368(4) . ?
N1 C5 1.370(4) . ?
N1 C1 1.360(5) . ?
N9 C86 1.366(5) . ?
N9 C90 1.345(5) . ?
N10 C84 1.362(5) . ?
N10 C85 1.343(5) . ?
N24 C70 1.354(5) . ?
N24 C66 1.347(6) . ?
N23 C65 1.357(6) . ?
N23 C61 1.356(5) . ?
N8 C95 1.353(5) . ?
N8 C91 1.347(5) . ?
N7 C96 1.368(5) . ?
N7 C100 1.346(5) . ?
N3 C115 1.340(4) . ?
N3 C114 1.359(4) . ?
N4 C116 1.351(5) . ?
N4 C120 1.343(5) . ?
N20 C146 1.345(7) . ?
N20 C150 1.359(6) . ?
N19 C144 1.361(5) . ?
N19 C145 1.357(6) . ?
N6 C130 1.351(5) . ?
N6 C126 1.368(5) . ?
N5 C125 1.363(5) . ?
N5 C121 1.344(5) . ?
C155 C154 1.384(5) . ?
C155 C156 1.473(5) . ?
C151 C152 1.381(5) . ?
C152 C153 1.387(6) . ?
C153 C154 1.381(5) . ?
C156 C157 1.379(6) . ?
C160 C159 1.391(5) . ?
C159 C158 1.397(6) . ?
C159 C161 1.495(5) . ?
C158 C157 1.383(6) . ?
C161 C166 1.399(6) . ?
C161 C162 1.390(6) . ?
C166 C165 1.406(5) . ?
C166 C169 1.434(6) . ?
C165 C164 1.395(6) . ?
C164 C163 1.406(6) . ?
C164 C171 1.496(5) . ?
C163 C162 1.405(6) . ?
C163 C167 1.442(6) . ?
C169 C170 1.187(7) . ?
C167 C168 1.171(7) . ?
C171 C175 1.376(5) . ?
C171 C172 1.374(6) . ?
C174 C173 1.381(5) . ?
C174 C176 1.470(5) . ?
C173 C172 1.390(6) . ?
C176 C177 1.392(5) . ?
C180 C179 1.394(5) . ?
C179 C178 1.384(6) . ?
C178 C177 1.382(5) . ?
C35 C34 1.373(6) . ?
C35 C36 1.465(7) . ?
C31 C32 1.391(6) . ?
C32 C33 1.376(6) . ?
C33 C34 1.391(7) . ?
C51 C55 1.391(5) . ?
C51 C52 1.399(6) . ?
C51 C44 1.506(5) . ?
C54 C53 1.374(5) . ?
C54 C56 1.466(6) . ?
C53 C52 1.393(6) . ?
C56 C57 1.382(6) . ?
C60 C59 1.373(6) . ?
C59 C58 1.366(6) . ?
C58 C57 1.379(7) . ?
C26 C27 1.393(5) . ?
C26 C24 1.469(6) . ?
C30 C29 1.386(5) . ?
C29 C28 1.384(7) . ?
C28 C27 1.377(7) . ?
C24 C23 1.398(6) . ?
C25 C21 1.381(6) . ?
C21 C22 1.382(6) . ?
C21 C14 1.501(5) . ?
C22 C23 1.385(7) . ?
C14 C13 1.398(6) . ?
C14 C15 1.391(6) . ?
C13 C12 1.404(6) . ?
C13 C17 1.434(6) . ?
C12 C11 1.394(5) . ?
C11 C16 1.404(5) . ?
C11 C9 1.484(5) . ?
C16 C15 1.399(5) . ?
C16 C19 1.417(5) . ?
C17 C18 1.206(7) . ?
C19 C20 1.215(6) . ?
C9 C10 1.394(5) . ?
C9 C8 1.392(5) . ?
C6 C7 1.389(5) . ?
C6 C5 1.467(5) . ?
C7 C8 1.380(5) . ?
C5 C4 1.389(5) . ?
C1 C2 1.380(5) . ?
C2 C3 1.372(6) . ?
C3 C4 1.389(6) . ?
C86 C87 1.381(6) . ?
C86 C84 1.477(5) . ?
C90 C89 1.402(6) . ?
C89 C88 1.360(6) . ?
C88 C87 1.394(6) . ?
C84 C83 1.376(6) . ?
C85 C81 1.394(5) . ?
C81 C82 1.379(6) . ?
C81 C74 1.487(6) . ?
C82 C83 1.372(6) . ?
C74 C75 1.405(6) . ?
C74 C73 1.387(6) . ?
C75 C76 1.393(6) . ?
C75 C79 1.451(6) . ?
C76 C71 1.394(6) . ?
C71 C72 1.417(6) . ?
C71 C69 1.486(6) . ?
C72 C73 1.405(6) . ?
C72 C77 1.436(6) . ?
C79 C80 1.177(7) . ?
C77 C78 1.175(7) . ?
C69 C70 1.384(6) . ?
C69 C68 1.392(7) . ?
C66 C67 1.387(6) . ?
C66 C65 1.477(6) . ?
C67 C68 1.390(7) . ?
C65 C64 1.396(7) . ?
C61 C62 1.386(8) . ?
C62 C63 1.373(9) . ?
C63 C64 1.381(7) . ?
C95 C94 1.388(6) . ?
C95 C96 1.462(6) . ?
C91 C92 1.388(6) . ?
C92 C93 1.373(7) . ?
C93 C94 1.382(7) . ?
C96 C97 1.393(6) . ?
C100 C99 1.403(5) . ?
C99 C98 1.405(6) . ?
C99 C101 1.476(6) . ?
C98 C97 1.382(6) . ?
C101 C102 1.404(6) . ?
C101 C106 1.371(6) . ?
C102 C103 1.408(6) . ?
C102 C107 1.447(6) . ?
C103 C104 1.395(6) . ?
C104 C105 1.407(6) . ?
C104 C111 1.485(5) . ?
C105 C106 1.406(6) . ?
C105 C109 1.442(6) . ?
C107 C108 1.189(7) . ?
C109 C110 1.170(7) . ?
C111 C115 1.392(5) . ?
C111 C112 1.397(6) . ?
C114 C113 1.390(5) . ?
C114 C116 1.462(5) . ?
C113 C112 1.378(6) . ?
C116 C117 1.398(5) . ?
C120 C119 1.383(6) . ?
C119 C118 1.363(7) . ?
C118 C117 1.377(7) . ?
C146 C147 1.401(6) . ?
C146 C144 1.470(8) . ?
C150 C149 1.390(6) . ?
C149 C148 1.368(10) . ?
C148 C147 1.394(10) . ?
C144 C143 1.363(8) . ?
C145 C141 1.365(7) . ?
C141 C142 1.407(7) . ?
C141 C134 1.488(7) . ?
C142 C143 1.376(9) . ?
C134 C135 1.414(6) . ?
C134 C133 1.373(8) . ?
C135 C136 1.401(7) . ?
C135 C139 1.446(8) . ?
C136 C131 1.374(7) . ?
C131 C132 1.398(6) . ?
C131 C129 1.484(7) . ?
C132 C133 1.408(8) . ?
C132 C137 1.459(10) . ?
C139 C140 1.184(8) . ?
C137 C138 1.203(12) . ?
C129 C130 1.383(5) . ?
C129 C128 1.399(7) . ?
C126 C127 1.389(6) . ?
C126 C125 1.448(6) . ?
C127 C128 1.385(7) . ?
C125 C124 1.407(5) . ?
C121 C122 1.390(5) . ?
C122 C123 1.381(7) . ?
C123 C124 1.369(8) . ?
C46 C41 1.3900 . ?
C46 C45 1.3900 . ?
C46 C49 1.477(7) . ?
C41 C42 1.3900 . ?
C41 C39 1.542(6) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 C47 1.439(7) . ?
C44 C45 1.3900 . ?
C47 C48 1.222(8) . ?
N16 C40 1.361(5) . ?
N16 C36 1.348(7) . ?
C40 C39 1.388(6) . ?
C39 C38 1.397(8) . ?
C36 C37 1.391(7) . ?
C49 C50 1.178(10) . ?
P2 F8 1.602(3) . ?
P2 F10 1.611(3) . ?
P2 F9 1.607(3) . ?
P2 F12 1.597(3) . ?
P2 F11 1.604(3) . ?
P2 F7 1.589(4) . ?
P1 F3 1.581(3) . ?
P1 F5 1.588(4) . ?
P1 F2 1.593(3) . ?
P1 F4 1.604(3) . ?
P1 F1 1.584(4) . ?
P1 F6 1.571(4) . ?
P6 F35 1.606(3) . ?
P6 F32 1.601(3) . ?
P6 F31 1.590(3) . ?
P6 F36 1.595(4) . ?
P6 F33 1.590(3) . ?
P6 F34 1.592(3) . ?
P3 F14 1.599(3) . ?
P3 F15 1.596(3) . ?
P3 F18 1.605(3) . ?
P3 F16 1.578(4) . ?
P3 F13 1.576(4) . ?
P3 F17 1.578(4) . ?
P5 F27 1.575(3) . ?
P5 F28 1.586(5) . ?
P5 F30 1.574(3) . ?
P5 F25 1.555(4) . ?
P5 F29 1.618(4) . ?
P5 F26 1.566(5) . ?
P4 F23 1.599(3) . ?
P4 F20 1.590(4) . ?
P4 F24 1.602(4) . ?
P4 F22 1.598(3) . ?
P4 F21 1.591(3) . ?
P4 F19 1.609(4) . ?
O3 C183 1.367(12) . ?
N25 C182 0.977(14) . ?
C182 C181 1.491(17) . ?
C38 C37 1.388(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
N14 Fe1 N13 81.58(12) . . ?
N14 Fe1 N15 94.01(12) . . ?
N14 Fe1 N16 175.94(13) . . ?
N13 Fe1 N16 97.66(12) . . ?
N15 Fe1 N13 90.32(12) . . ?
N15 Fe1 N16 82.00(13) . . ?
N17 Fe1 N14 92.97(12) . . ?
N17 Fe1 N13 170.93(12) . . ?
N17 Fe1 N15 97.32(12) . . ?
N17 Fe1 N16 88.27(12) . . ?
N18 Fe1 N14 87.61(12) . . ?
N18 Fe1 N13 90.73(12) . . ?
N18 Fe1 N15 178.19(12) . . ?
N18 Fe1 N17 81.77(12) . . ?
N18 Fe1 N16 96.40(13) . . ?
N12 Fe3 N11 81.69(12) . . ?
N12 Fe3 N9 174.23(12) . . ?
N12 Fe3 N10 93.05(12) . . ?
N12 Fe3 N7 95.57(12) . . ?
N11 Fe3 N9 96.07(12) . . ?
N10 Fe3 N11 89.94(12) . . ?
N10 Fe3 N9 81.61(13) . . ?
N8 Fe3 N12 91.93(12) . . ?
N8 Fe3 N11 95.18(13) . . ?
N8 Fe3 N9 93.57(13) . . ?
N8 Fe3 N10 173.32(13) . . ?
N8 Fe3 N7 81.36(13) . . ?
N7 Fe3 N11 175.55(12) . . ?
N7 Fe3 N9 86.98(12) . . ?
N7 Fe3 N10 93.72(13) . . ?
N22 Fe4 N21 81.89(13) . . ?
N22 Fe4 N24 96.72(13) . . ?
N22 Fe4 N23 90.67(14) . . ?
N22 Fe4 N20 175.74(17) . . ?
N22 Fe4 N19 94.27(14) . . ?
N21 Fe4 N24 178.53(13) . . ?
N21 Fe4 N20 96.36(14) . . ?
N24 Fe4 N20 85.07(13) . . ?
N23 Fe4 N21 98.03(15) . . ?
N23 Fe4 N24 81.49(15) . . ?
N23 Fe4 N20 93.42(16) . . ?
N19 Fe4 N21 87.45(15) . . ?
N19 Fe4 N24 93.13(14) . . ?
N19 Fe4 N23 173.10(14) . . ?
N19 Fe4 N20 81.75(16) . . ?
N2 Fe2 N1 81.64(12) . . ?
N2 Fe2 N3 91.96(11) . . ?
N2 Fe2 N4 172.63(11) . . ?
N2 Fe2 N6 97.28(12) . . ?
N2 Fe2 N5 91.09(11) . . ?
N1 Fe2 N3 87.36(12) . . ?
N1 Fe2 N4 94.74(12) . . ?
N3 Fe2 N4 81.43(12) . . ?
N6 Fe2 N1 177.78(12) . . ?
N6 Fe2 N3 94.63(12) . . ?
N6 Fe2 N4 86.54(12) . . ?
N6 Fe2 N5 81.34(13) . . ?
N5 Fe2 N1 96.72(13) . . ?
N5 Fe2 N3 175.23(12) . . ?
N5 Fe2 N4 95.72(12) . . ?
C155 N14 Fe1 115.4(2) . . ?
C151 N14 Fe1 127.1(3) . . ?
C151 N14 C155 117.5(3) . . ?
C156 N13 Fe1 114.7(2) . . ?
C160 N13 Fe1 126.7(3) . . ?
C160 N13 C156 118.1(3) . . ?
C175 N12 Fe3 126.9(3) . . ?
C175 N12 C174 118.0(3) . . ?
C174 N12 Fe3 115.0(2) . . ?
C176 N11 Fe3 115.1(2) . . ?
C176 N11 C180 118.7(3) . . ?
C180 N11 Fe3 126.2(3) . . ?
C35 N15 Fe1 114.8(3) . . ?
C31 N15 Fe1 127.8(3) . . ?
C31 N15 C35 117.3(3) . . ?
C55 N22 Fe4 126.4(3) . . ?
C55 N22 C54 118.7(3) . . ?
C54 N22 Fe4 114.8(3) . . ?
C56 N21 Fe4 115.0(3) . . ?
C56 N21 C60 118.0(4) . . ?
C60 N21 Fe4 126.1(3) . . ?
C26 N17 Fe1 114.7(2) . . ?
C30 N17 Fe1 127.0(3) . . ?
C30 N17 C26 118.2(3) . . ?
C24 N18 Fe1 114.2(2) . . ?
C25 N18 Fe1 127.4(2) . . ?
C25 N18 C24 117.5(3) . . ?
C10 N2 Fe2 126.6(2) . . ?
C10 N2 C6 117.9(3) . . ?
C6 N2 Fe2 115.1(2) . . ?
C5 N1 Fe2 114.6(2) . . ?
C1 N1 Fe2 127.5(2) . . ?
C1 N1 C5 117.3(3) . . ?
C86 N9 Fe3 114.8(2) . . ?
C90 N9 Fe3 127.8(3) . . ?
C90 N9 C86 117.3(3) . . ?
C84 N10 Fe3 115.4(2) . . ?
C85 N10 Fe3 126.7(3) . . ?
C85 N10 C84 117.8(3) . . ?
C70 N24 Fe4 125.4(3) . . ?
C66 N24 Fe4 114.6(2) . . ?
C66 N24 C70 118.7(3) . . ?
C65 N23 Fe4 115.5(3) . . ?
C61 N23 Fe4 126.7(4) . . ?
C61 N23 C65 117.8(4) . . ?
C95 N8 Fe3 115.7(3) . . ?
C91 N8 Fe3 126.5(3) . . ?
C91 N8 C95 117.8(3) . . ?
C96 N7 Fe3 114.8(2) . . ?
C100 N7 Fe3 127.0(2) . . ?
C100 N7 C96 117.7(3) . . ?
C115 N3 Fe2 126.9(2) . . ?
C115 N3 C114 118.1(3) . . ?
C114 N3 Fe2 114.9(2) . . ?
C116 N4 Fe2 114.7(2) . . ?
C120 N4 Fe2 126.8(3) . . ?
C120 N4 C116 118.4(3) . . ?
C146 N20 Fe4 113.9(3) . . ?
C146 N20 C150 119.1(4) . . ?
C150 N20 Fe4 126.2(4) . . ?
C144 N19 Fe4 115.0(3) . . ?
C145 N19 Fe4 126.9(3) . . ?
C145 N19 C144 118.1(4) . . ?
C130 N6 Fe2 126.1(2) . . ?
C130 N6 C126 118.1(3) . . ?
C126 N6 Fe2 115.2(3) . . ?
C125 N5 Fe2 114.7(3) . . ?
C121 N5 Fe2 126.4(3) . . ?
C121 N5 C125 118.9(3) . . ?
N14 C155 C154 122.3(3) . . ?
N14 C155 C156 113.4(3) . . ?
C154 C155 C156 124.2(3) . . ?
N14 C151 C152 122.4(4) . . ?
C151 C152 C153 120.0(3) . . ?
C154 C153 C152 118.0(4) . . ?
C153 C154 C155 119.7(4) . . ?
N13 C156 C155 114.0(3) . . ?
N13 C156 C157 121.8(3) . . ?
C157 C156 C155 124.2(3) . . ?
N13 C160 C159 123.0(4) . . ?
C160 C159 C158 118.2(3) . . ?
C160 C159 C161 120.8(4) . . ?
C158 C159 C161 120.9(3) . . ?
C157 C158 C159 119.1(4) . . ?
C156 C157 C158 119.8(4) . . ?
C166 C161 C159 121.9(3) . . ?
C162 C161 C159 118.6(4) . . ?
C162 C161 C166 119.5(3) . . ?
C161 C166 C165 119.4(4) . . ?
C161 C166 C169 122.5(4) . . ?
C165 C166 C169 118.0(4) . . ?
C164 C165 C166 121.1(4) . . ?
C165 C164 C163 119.1(3) . . ?
C165 C164 C171 120.8(4) . . ?
C163 C164 C171 120.1(3) . . ?
C164 C163 C167 119.3(4) . . ?
C162 C163 C164 119.4(4) . . ?
C162 C163 C167 121.2(4) . . ?
C161 C162 C163 121.1(4) . . ?
C170 C169 C166 174.6(5) . . ?
C168 C167 C163 174.5(6) . . ?
C175 C171 C164 120.5(3) . . ?
C172 C171 C164 120.9(3) . . ?
C172 C171 C175 118.6(3) . . ?
N12 C175 C171 123.3(3) . . ?
N12 C174 C173 121.3(3) . . ?
N12 C174 C176 113.5(3) . . ?
C173 C174 C176 125.2(3) . . ?
C174 C173 C172 119.5(4) . . ?
C171 C172 C173 119.3(4) . . ?
N11 C176 C174 114.2(3) . . ?
N11 C176 C177 121.8(3) . . ?
C177 C176 C174 124.0(3) . . ?
N11 C180 C179 121.9(4) . . ?
C178 C179 C180 118.9(3) . . ?
C177 C178 C179 119.4(4) . . ?
C178 C177 C176 119.2(4) . . ?
N15 C35 C34 122.5(4) . . ?
N15 C35 C36 113.4(4) . . ?
C34 C35 C36 124.0(4) . . ?
N15 C31 C32 123.4(4) . . ?
C33 C32 C31 118.8(4) . . ?
C32 C33 C34 118.7(4) . . ?
C35 C34 C33 119.2(4) . . ?
C55 C51 C52 117.0(4) . . ?
C55 C51 C44 120.8(4) . . ?
C52 C51 C44 122.1(3) . . ?
N22 C55 C51 123.6(4) . . ?
N22 C54 C53 121.1(4) . . ?
N22 C54 C56 114.1(3) . . ?
C53 C54 C56 124.8(4) . . ?
C54 C53 C52 119.7(4) . . ?
C53 C52 C51 119.9(4) . . ?
N21 C56 C54 113.4(3) . . ?
N21 C56 C57 121.3(4) . . ?
C57 C56 C54 125.3(3) . . ?
N21 C60 C59 122.4(4) . . ?
C58 C59 C60 119.5(4) . . ?
C59 C58 C57 119.0(4) . . ?
C58 C57 C56 119.8(4) . . ?
N17 C26 C27 121.6(4) . . ?
N17 C26 C24 114.0(3) . . ?
C27 C26 C24 124.3(4) . . ?
N17 C30 C29 122.2(4) . . ?
C28 C29 C30 119.6(4) . . ?
C27 C28 C29 118.7(4) . . ?
C28 C27 C26 119.6(4) . . ?
N18 C24 C26 113.5(3) . . ?
N18 C24 C23 121.1(4) . . ?
C23 C24 C26 125.4(4) . . ?
N18 C25 C21 124.0(3) . . ?
C25 C21 C22 117.9(4) . . ?
C25 C21 C14 121.2(3) . . ?
C22 C21 C14 120.8(4) . . ?
C21 C22 C23 119.6(4) . . ?
C22 C23 C24 119.5(4) . . ?
C13 C14 C21 120.8(4) . . ?
C15 C14 C21 119.1(4) . . ?
C15 C14 C13 120.1(4) . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C17 122.0(4) . . ?
C12 C13 C17 119.7(4) . . ?
C11 C12 C13 121.5(4) . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 C9 119.9(3) . . ?
C16 C11 C9 120.9(3) . . ?
C11 C16 C19 121.4(4) . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 C19 119.6(4) . . ?
C14 C15 C16 121.0(4) . . ?
C18 C17 C13 177.4(6) . . ?
C20 C19 C16 176.8(5) . . ?
C10 C9 C11 118.8(3) . . ?
C8 C9 C11 123.0(3) . . ?
C8 C9 C10 118.2(3) . . ?
N2 C10 C9 123.2(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 113.7(3) . . ?
C7 C6 C5 124.7(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C9 119.3(3) . . ?
N1 C5 C6 113.7(3) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 124.2(3) . . ?
N1 C1 C2 122.3(4) . . ?
C3 C2 C1 120.3(4) . . ?
C2 C3 C4 118.5(4) . . ?
C3 C4 C5 119.4(4) . . ?
N9 C86 C87 122.9(4) . . ?
N9 C86 C84 113.8(3) . . ?
C87 C86 C84 123.2(4) . . ?
N9 C90 C89 122.0(4) . . ?
C88 C89 C90 120.1(4) . . ?
C89 C88 C87 118.8(4) . . ?
C86 C87 C88 118.9(4) . . ?
N10 C84 C86 113.8(3) . . ?
N10 C84 C83 121.7(4) . . ?
C83 C84 C86 124.5(4) . . ?
N10 C85 C81 122.8(4) . . ?
C85 C81 C74 120.0(4) . . ?
C82 C81 C85 118.3(4) . . ?
C82 C81 C74 121.6(3) . . ?
C83 C82 C81 119.4(4) . . ?
C82 C83 C84 119.9(4) . . ?
C75 C74 C81 122.4(4) . . ?
C73 C74 C81 117.4(4) . . ?
C73 C74 C75 120.3(4) . . ?
C74 C75 C79 120.4(4) . . ?
C76 C75 C74 119.1(4) . . ?
C76 C75 C79 120.5(4) . . ?
C75 C76 C71 121.6(4) . . ?
C76 C71 C72 119.0(4) . . ?
C76 C71 C69 121.3(4) . . ?
C72 C71 C69 119.7(4) . . ?
C71 C72 C77 121.1(4) . . ?
C73 C72 C71 119.4(4) . . ?
C73 C72 C77 119.5(4) . . ?
C74 C73 C72 120.6(4) . . ?
C80 C79 C75 177.2(5) . . ?
C78 C77 C72 178.5(8) . . ?
C70 C69 C71 118.3(4) . . ?
C70 C69 C68 118.5(4) . . ?
C68 C69 C71 123.1(4) . . ?
N24 C70 C69 122.6(4) . . ?
N24 C66 C67 121.7(4) . . ?
N24 C66 C65 114.0(4) . . ?
C67 C66 C65 124.3(4) . . ?
C66 C67 C68 119.4(5) . . ?
C67 C68 C69 119.0(4) . . ?
N23 C65 C66 113.2(4) . . ?
N23 C65 C64 122.4(4) . . ?
C64 C65 C66 124.4(4) . . ?
N23 C61 C62 122.4(5) . . ?
C63 C62 C61 119.0(4) . . ?
C62 C63 C64 120.1(5) . . ?
C63 C64 C65 118.3(5) . . ?
N8 C95 C94 122.0(4) . . ?
N8 C95 C96 113.7(3) . . ?
C94 C95 C96 124.3(4) . . ?
N8 C91 C92 122.9(4) . . ?
C93 C92 C91 118.9(4) . . ?
C92 C93 C94 119.0(4) . . ?
C93 C94 C95 119.4(5) . . ?
N7 C96 C95 113.7(3) . . ?
N7 C96 C97 121.8(4) . . ?
C97 C96 C95 124.4(4) . . ?
N7 C100 C99 124.1(3) . . ?
C100 C99 C98 116.7(4) . . ?
C100 C99 C101 118.6(4) . . ?
C98 C99 C101 124.5(4) . . ?
C97 C98 C99 120.2(4) . . ?
C98 C97 C96 119.3(4) . . ?
C102 C101 C99 122.9(4) . . ?
C106 C101 C99 118.1(3) . . ?
C106 C101 C102 118.8(4) . . ?
C101 C102 C103 118.0(4) . . ?
C101 C102 C107 124.3(4) . . ?
C103 C102 C107 117.6(4) . . ?
C104 C103 C102 123.9(4) . . ?
C103 C104 C105 116.5(4) . . ?
C103 C104 C111 119.1(3) . . ?
C105 C104 C111 124.3(4) . . ?
C104 C105 C109 125.4(4) . . ?
C106 C105 C104 119.7(4) . . ?
C106 C105 C109 114.9(4) . . ?
C101 C106 C105 122.9(4) . . ?
C108 C107 C102 175.2(6) . . ?
C110 C109 C105 173.1(5) . . ?
C115 C111 C104 119.1(3) . . ?
C115 C111 C112 116.6(3) . . ?
C112 C111 C104 124.2(3) . . ?
N3 C115 C111 124.6(3) . . ?
N3 C114 C113 120.4(3) . . ?
N3 C114 C116 114.0(3) . . ?
C113 C114 C116 125.6(3) . . ?
C112 C113 C114 120.7(4) . . ?
C113 C112 C111 119.2(4) . . ?
N4 C116 C114 114.7(3) . . ?
N4 C116 C117 121.5(4) . . ?
C117 C116 C114 123.9(4) . . ?
N4 C120 C119 122.4(4) . . ?
C118 C119 C120 119.2(4) . . ?
C119 C118 C117 119.6(4) . . ?
C118 C117 C116 118.9(4) . . ?
N20 C146 C147 122.0(5) . . ?
N20 C146 C144 114.6(4) . . ?
C147 C146 C144 123.4(5) . . ?
N20 C150 C149 121.4(6) . . ?
C148 C149 C150 119.6(6) . . ?
C149 C148 C147 119.9(5) . . ?
C148 C147 C146 118.1(6) . . ?
N19 C144 C146 113.6(5) . . ?
N19 C144 C143 121.6(5) . . ?
C143 C144 C146 124.9(4) . . ?
N19 C145 C141 123.5(4) . . ?
C145 C141 C142 117.2(5) . . ?
C145 C141 C134 121.3(4) . . ?
C142 C141 C134 121.5(5) . . ?
C143 C142 C141 119.8(5) . . ?
C144 C143 C142 119.8(5) . . ?
C135 C134 C141 122.0(5) . . ?
C133 C134 C141 118.7(4) . . ?
C133 C134 C135 119.2(5) . . ?
C134 C135 C139 121.5(5) . . ?
C136 C135 C134 118.6(5) . . ?
C136 C135 C139 119.7(4) . . ?
C131 C136 C135 121.9(4) . . ?
C136 C131 C132 119.6(5) . . ?
C136 C131 C129 121.6(4) . . ?
C132 C131 C129 118.7(5) . . ?
C131 C132 C133 118.8(5) . . ?
C131 C132 C137 121.2(5) . . ?
C133 C132 C137 120.0(5) . . ?
C134 C133 C132 121.8(5) . . ?
C140 C139 C135 177.8(5) . . ?
C138 C137 C132 177.3(10) . . ?
C130 C129 C131 117.8(4) . . ?
C130 C129 C128 117.8(4) . . ?
C128 C129 C131 124.2(4) . . ?
N6 C130 C129 123.7(4) . . ?
N6 C126 C127 121.1(4) . . ?
N6 C126 C125 113.3(3) . . ?
C127 C126 C125 125.6(4) . . ?
C128 C127 C126 120.0(4) . . ?
C127 C128 C129 119.2(4) . . ?
N5 C125 C126 114.6(3) . . ?
N5 C125 C124 120.9(4) . . ?
C124 C125 C126 124.5(4) . . ?
N5 C121 C122 122.0(4) . . ?
C123 C122 C121 119.4(5) . . ?
C124 C123 C122 119.3(4) . . ?
C123 C124 C125 119.5(4) . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C49 127.6(3) . . ?
C45 C46 C49 111.6(4) . . ?
C46 C41 C39 124.4(3) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C39 115.6(3) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C47 117.1(4) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 C47 122.8(4) . . ?
C43 C44 C51 123.3(2) . . ?
C45 C44 C51 116.7(2) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C48 C47 C43 172.7(8) . . ?
C40 N16 Fe1 126.6(3) . . ?
C36 N16 Fe1 114.1(3) . . ?
C36 N16 C40 118.9(4) . . ?
N16 C40 C39 123.3(4) . . ?
C40 C39 C41 124.1(5) . . ?
C40 C39 C38 115.4(5) . . ?
C38 C39 C41 120.2(4) . . ?
N16 C36 C35 115.4(4) . . ?
N16 C36 C37 122.3(5) . . ?
C37 C36 C35 121.7(6) . . ?
C50 C49 C46 171.4(7) . . ?
F8 P2 F10 89.19(15) . . ?
F8 P2 F9 90.16(15) . . ?
F8 P2 F11 178.5(2) . . ?
F9 P2 F10 88.99(15) . . ?
F12 P2 F8 89.92(15) . . ?
F12 P2 F10 90.27(16) . . ?
F12 P2 F9 179.3(2) . . ?
F12 P2 F11 90.05(16) . . ?
F11 P2 F10 89.30(19) . . ?
F11 P2 F9 89.85(16) . . ?
F7 P2 F8 91.34(19) . . ?
F7 P2 F10 179.43(18) . . ?
F7 P2 F9 90.79(17) . . ?
F7 P2 F12 89.95(18) . . ?
F7 P2 F11 90.2(2) . . ?
F3 P1 F5 89.57(19) . . ?
F3 P1 F2 88.51(17) . . ?
F3 P1 F4 89.7(2) . . ?
F3 P1 F1 90.11(19) . . ?
F5 P1 F2 89.6(2) . . ?
F5 P1 F4 88.55(18) . . ?
F2 P1 F4 177.4(2) . . ?
F1 P1 F5 178.7(2) . . ?
F1 P1 F2 91.7(2) . . ?
F1 P1 F4 90.2(2) . . ?
F6 P1 F3 178.8(3) . . ?
F6 P1 F5 89.3(3) . . ?
F6 P1 F2 91.9(2) . . ?
F6 P1 F4 89.9(2) . . ?
F6 P1 F1 91.0(3) . . ?
F32 P6 F35 90.13(17) . . ?
F31 P6 F35 89.79(15) . . ?
F31 P6 F32 89.96(17) . . ?
F31 P6 F36 89.92(18) . . ?
F31 P6 F34 179.8(3) . . ?
F36 P6 F35 88.7(2) . . ?
F36 P6 F32 178.8(2) . . ?
F33 P6 F35 179.3(2) . . ?
F33 P6 F32 90.51(19) . . ?
F33 P6 F31 89.98(16) . . ?
F33 P6 F36 90.7(2) . . ?
F33 P6 F34 90.2(2) . . ?
F34 P6 F35 90.0(2) . . ?
F34 P6 F32 90.18(18) . . ?
F34 P6 F36 89.93(19) . . ?
F14 P3 F18 90.33(18) . . ?
F15 P3 F14 89.07(16) . . ?
F15 P3 F18 179.4(2) . . ?
F16 P3 F14 89.93(19) . . ?
F16 P3 F15 90.2(2) . . ?
F16 P3 F18 89.7(2) . . ?
F16 P3 F17 90.2(2) . . ?
F13 P3 F14 90.9(3) . . ?
F13 P3 F15 89.8(2) . . ?
F13 P3 F18 90.3(2) . . ?
F13 P3 F16 179.2(3) . . ?
F13 P3 F17 89.0(3) . . ?
F17 P3 F14 179.6(2) . . ?
F17 P3 F15 90.6(2) . . ?
F17 P3 F18 90.0(2) . . ?
F27 P5 F28 92.3(3) . . ?
F27 P5 F29 86.1(2) . . ?
F28 P5 F29 86.0(2) . . ?
F30 P5 F27 178.8(2) . . ?
F30 P5 F28 87.4(2) . . ?
F30 P5 F29 92.7(3) . . ?
F25 P5 F27 91.3(2) . . ?
F25 P5 F28 90.3(3) . . ?
F25 P5 F30 89.9(2) . . ?
F25 P5 F29 175.4(3) . . ?
F25 P5 F26 93.1(4) . . ?
F26 P5 F27 88.4(3) . . ?
F26 P5 F28 176.5(3) . . ?
F26 P5 F30 91.8(2) . . ?
F26 P5 F29 90.6(3) . . ?
F23 P4 F24 89.18(18) . . ?
F23 P4 F19 89.2(2) . . ?
F20 P4 F23 90.7(2) . . ?
F20 P4 F24 178.9(2) . . ?
F20 P4 F22 90.6(2) . . ?
F20 P4 F21 90.0(2) . . ?
F20 P4 F19 89.9(2) . . ?
F24 P4 F19 89.0(2) . . ?
F22 P4 F23 89.57(17) . . ?
F22 P4 F24 90.46(18) . . ?
F22 P4 F19 178.7(2) . . ?
F21 P4 F23 179.3(2) . . ?
F21 P4 F24 90.09(19) . . ?
F21 P4 F22 90.4(2) . . ?
F21 P4 F19 90.8(2) . . ?
N25 C182 C181 177.6(18) . . ?
C37 C38 C39 123.0(5) . . ?
C38 C37 C36 116.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N14 C155 C154 -179.0(3) . . . . ?
Fe1 N14 C155 C156 2.5(4) . . . . ?
Fe1 N14 C151 C152 179.7(3) . . . . ?
Fe1 N13 C156 C155 -9.7(4) . . . . ?
Fe1 N13 C156 C157 169.6(4) . . . . ?
Fe1 N13 C160 C159 -169.1(3) . . . . ?
Fe1 N15 C35 C34 -176.8(4) . . . . ?
Fe1 N15 C35 C36 5.2(6) . . . . ?
Fe1 N15 C31 C32 177.5(3) . . . . ?
Fe1 N17 C26 C27 179.9(3) . . . . ?
Fe1 N17 C26 C24 -1.9(4) . . . . ?
Fe1 N17 C30 C29 179.5(3) . . . . ?
Fe1 N18 C24 C26 14.3(4) . . . . ?
Fe1 N18 C24 C23 -163.1(4) . . . . ?
Fe1 N18 C25 C21 165.3(3) . . . . ?
Fe1 N16 C40 C39 172.8(5) . . . . ?
Fe1 N16 C36 C35 3.0(8) . . . . ?
Fe1 N16 C36 C37 -168.0(7) . . . . ?
Fe3 N12 C175 C171 -174.4(3) . . . . ?
Fe3 N12 C174 C173 174.6(3) . . . . ?
Fe3 N12 C174 C176 -5.9(4) . . . . ?
Fe3 N11 C176 C174 4.5(4) . . . . ?
Fe3 N11 C176 C177 -177.3(3) . . . . ?
Fe3 N11 C180 C179 178.9(3) . . . . ?
Fe3 N9 C86 C87 -176.7(3) . . . . ?
Fe3 N9 C86 C84 5.5(4) . . . . ?
Fe3 N9 C90 C89 175.4(3) . . . . ?
Fe3 N10 C84 C86 -5.3(4) . . . . ?
Fe3 N10 C84 C83 175.0(3) . . . . ?
Fe3 N10 C85 C81 -178.7(3) . . . . ?
Fe3 N8 C95 C94 177.0(4) . . . . ?
Fe3 N8 C95 C96 -1.5(4) . . . . ?
Fe3 N8 C91 C92 -176.8(3) . . . . ?
Fe3 N7 C96 C95 8.5(4) . . . . ?
Fe3 N7 C96 C97 -168.1(4) . . . . ?
Fe3 N7 C100 C99 167.3(3) . . . . ?
Fe4 N22 C55 C51 -175.8(3) . . . . ?
Fe4 N22 C54 C53 177.4(3) . . . . ?
Fe4 N22 C54 C56 -0.8(4) . . . . ?
Fe4 N21 C56 C54 10.0(4) . . . . ?
Fe4 N21 C56 C57 -168.5(3) . . . . ?
Fe4 N21 C60 C59 167.8(4) . . . . ?
Fe4 N24 C70 C69 163.4(3) . . . . ?
Fe4 N24 C66 C67 -166.1(3) . . . . ?
Fe4 N24 C66 C65 12.3(4) . . . . ?
Fe4 N23 C65 C66 -1.3(4) . . . . ?
Fe4 N23 C65 C64 179.2(3) . . . . ?
Fe4 N23 C61 C62 -178.9(3) . . . . ?
Fe4 N20 C146 C147 -169.1(4) . . . . ?
Fe4 N20 C146 C144 11.4(5) . . . . ?
Fe4 N20 C150 C149 167.0(3) . . . . ?
Fe4 N19 C144 C146 -2.0(5) . . . . ?
Fe4 N19 C144 C143 177.5(5) . . . . ?
Fe4 N19 C145 C141 -177.9(3) . . . . ?
Fe2 N2 C10 C9 -170.0(2) . . . . ?
Fe2 N2 C6 C7 171.0(3) . . . . ?
Fe2 N2 C6 C5 -7.2(3) . . . . ?
Fe2 N1 C5 C6 8.6(3) . . . . ?
Fe2 N1 C5 C4 -171.8(3) . . . . ?
Fe2 N1 C1 C2 170.7(3) . . . . ?
Fe2 N3 C115 C111 170.7(3) . . . . ?
Fe2 N3 C114 C113 -173.0(3) . . . . ?
Fe2 N3 C114 C116 5.6(4) . . . . ?
Fe2 N4 C116 C114 4.1(4) . . . . ?
Fe2 N4 C116 C117 -175.3(3) . . . . ?
Fe2 N4 C120 C119 174.8(3) . . . . ?
Fe2 N6 C130 C129 171.2(3) . . . . ?
Fe2 N6 C126 C127 -170.6(3) . . . . ?
Fe2 N6 C126 C125 9.7(4) . . . . ?
Fe2 N5 C125 C126 0.8(4) . . . . ?
Fe2 N5 C125 C124 -179.0(3) . . . . ?
Fe2 N5 C121 C122 178.3(3) . . . . ?
N14 C155 C154 C153 0.4(6) . . . . ?
N14 C155 C156 N13 4.7(5) . . . . ?
N14 C155 C156 C157 -174.6(4) . . . . ?
N14 C151 C152 C153 -1.7(6) . . . . ?
N13 C156 C157 C158 1.4(7) . . . . ?
N13 C160 C159 C158 -0.4(7) . . . . ?
N13 C160 C159 C161 179.9(4) . . . . ?
N12 C174 C173 C172 0.2(6) . . . . ?
N12 C174 C176 N11 1.0(4) . . . . ?
N12 C174 C176 C177 -177.2(3) . . . . ?
N11 C176 C177 C178 -1.8(5) . . . . ?
N11 C180 C179 C178 -1.5(5) . . . . ?
N15 C35 C34 C33 -0.8(7) . . . . ?
N15 C35 C36 N16 -5.4(9) . . . . ?
N15 C35 C36 C37 165.6(7) . . . . ?
N15 C31 C32 C33 -1.5(6) . . . . ?
N22 C54 C53 C52 -1.8(6) . . . . ?
N22 C54 C56 N21 -6.0(5) . . . . ?
N22 C54 C56 C57 172.5(4) . . . . ?
N21 C56 C57 C58 -0.6(7) . . . . ?
N21 C60 C59 C58 -0.4(8) . . . . ?
N17 C26 C27 C28 0.0(6) . . . . ?
N17 C26 C24 N18 -8.1(5) . . . . ?
N17 C26 C24 C23 169.2(4) . . . . ?
N17 C30 C29 C28 1.5(6) . . . . ?
N18 C24 C23 C22 -5.3(8) . . . . ?
N18 C25 C21 C22 -2.2(6) . . . . ?
N18 C25 C21 C14 178.9(4) . . . . ?
N2 C6 C7 C8 1.1(5) . . . . ?
N2 C6 C5 N1 -0.9(4) . . . . ?
N2 C6 C5 C4 179.5(3) . . . . ?
N1 C5 C4 C3 0.3(5) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
N9 C86 C87 C88 1.0(6) . . . . ?
N9 C86 C84 N10 -0.2(5) . . . . ?
N9 C86 C84 C83 179.5(4) . . . . ?
N9 C90 C89 C88 0.3(6) . . . . ?
N10 C84 C83 C82 4.6(7) . . . . ?
N10 C85 C81 C82 3.0(6) . . . . ?
N10 C85 C81 C74 -174.2(3) . . . . ?
N24 C66 C67 C68 1.1(7) . . . . ?
N24 C66 C65 N23 -7.2(5) . . . . ?
N24 C66 C65 C64 172.3(4) . . . . ?
N23 C65 C64 C63 -1.4(7) . . . . ?
N23 C61 C62 C63 1.3(7) . . . . ?
N8 C95 C94 C93 0.4(7) . . . . ?
N8 C95 C96 N7 -4.6(5) . . . . ?
N8 C95 C96 C97 171.9(4) . . . . ?
N8 C91 C92 C93 -0.4(7) . . . . ?
N7 C96 C97 C98 -1.6(7) . . . . ?
N7 C100 C99 C98 1.0(6) . . . . ?
N7 C100 C99 C101 -174.2(3) . . . . ?
N3 C114 C113 C112 1.7(6) . . . . ?
N3 C114 C116 N4 -6.3(5) . . . . ?
N3 C114 C116 C117 173.0(4) . . . . ?
N4 C116 C117 C118 -0.6(7) . . . . ?
N4 C120 C119 C118 0.5(7) . . . . ?
N20 C146 C147 C148 0.2(8) . . . . ?
N20 C146 C144 N19 -6.3(6) . . . . ?
N20 C146 C144 C143 174.3(5) . . . . ?
N20 C150 C149 C148 1.3(7) . . . . ?
N19 C144 C143 C142 0.0(10) . . . . ?
N19 C145 C141 C142 0.9(8) . . . . ?
N19 C145 C141 C134 -176.7(4) . . . . ?
N6 C126 C127 C128 -1.6(7) . . . . ?
N6 C126 C125 N5 -6.8(5) . . . . ?
N6 C126 C125 C124 173.0(4) . . . . ?
N5 C125 C124 C123 0.9(6) . . . . ?
N5 C121 C122 C123 0.0(7) . . . . ?
C155 N14 C151 C152 0.1(5) . . . . ?
C155 C156 C157 C158 -179.3(4) . . . . ?
C151 N14 C155 C154 0.5(5) . . . . ?
C151 N14 C155 C156 -177.9(3) . . . . ?
C151 C152 C153 C154 2.5(6) . . . . ?
C152 C153 C154 C155 -1.9(6) . . . . ?
C154 C155 C156 N13 -173.7(4) . . . . ?
C154 C155 C156 C157 7.0(7) . . . . ?
C156 N13 C160 C159 2.3(6) . . . . ?
C156 C155 C154 C153 178.6(4) . . . . ?
C160 N13 C156 C155 177.9(3) . . . . ?
C160 N13 C156 C157 -2.8(6) . . . . ?
C160 C159 C158 C157 -1.0(7) . . . . ?
C160 C159 C161 C166 -43.4(6) . . . . ?
C160 C159 C161 C162 139.4(5) . . . . ?
C159 C158 C157 C156 0.5(8) . . . . ?
C159 C161 C166 C165 176.4(4) . . . . ?
C159 C161 C166 C169 -7.8(7) . . . . ?
C159 C161 C162 C163 179.5(5) . . . . ?
C158 C159 C161 C166 136.8(5) . . . . ?
C158 C159 C161 C162 -40.3(7) . . . . ?
C161 C159 C158 C157 178.8(4) . . . . ?
C161 C166 C165 C164 5.5(7) . . . . ?
C166 C161 C162 C163 2.3(7) . . . . ?
C166 C165 C164 C163 -0.2(7) . . . . ?
C166 C165 C164 C171 178.3(4) . . . . ?
C165 C164 C163 C162 -4.0(7) . . . . ?
C165 C164 C163 C167 177.6(5) . . . . ?
C165 C164 C171 C175 -108.4(5) . . . . ?
C165 C164 C171 C172 72.8(6) . . . . ?
C164 C163 C162 C161 3.0(8) . . . . ?
C164 C171 C175 N12 -178.3(3) . . . . ?
C164 C171 C172 C173 176.7(4) . . . . ?
C163 C164 C171 C175 70.1(6) . . . . ?
C163 C164 C171 C172 -108.6(5) . . . . ?
C162 C161 C166 C165 -6.5(7) . . . . ?
C162 C161 C166 C169 169.3(5) . . . . ?
C169 C166 C165 C164 -170.5(5) . . . . ?
C167 C163 C162 C161 -178.6(6) . . . . ?
C171 C164 C163 C162 177.4(4) . . . . ?
C171 C164 C163 C167 -0.9(7) . . . . ?
C175 N12 C174 C173 -1.8(5) . . . . ?
C175 N12 C174 C176 177.6(3) . . . . ?
C175 C171 C172 C173 -2.1(6) . . . . ?
C174 N12 C175 C171 1.5(5) . . . . ?
C174 C173 C172 C171 1.8(7) . . . . ?
C174 C176 C177 C178 176.3(3) . . . . ?
C173 C174 C176 N11 -179.6(4) . . . . ?
C173 C174 C176 C177 2.2(6) . . . . ?
C172 C171 C175 N12 0.4(6) . . . . ?
C176 N11 C180 C179 -0.1(5) . . . . ?
C176 C174 C173 C172 -179.2(4) . . . . ?
C180 N11 C176 C174 -176.5(3) . . . . ?
C180 N11 C176 C177 1.7(5) . . . . ?
C180 C179 C178 C177 1.4(6) . . . . ?
C179 C178 C177 C176 0.1(6) . . . . ?
C35 N15 C31 C32 1.2(5) . . . . ?
C35 C36 C37 C38 -177.0(7) . . . . ?
C31 N15 C35 C34 0.0(6) . . . . ?
C31 N15 C35 C36 -178.0(5) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C34 C35 C36 N16 176.6(5) . . . . ?
C34 C35 C36 C37 -12.3(11) . . . . ?
C51 C44 C45 C46 178.0(3) . . . . ?
C55 N22 C54 C53 0.9(6) . . . . ?
C55 N22 C54 C56 -177.3(3) . . . . ?
C55 C51 C52 C53 -0.6(7) . . . . ?
C55 C51 C44 C43 42.4(5) . . . . ?
C55 C51 C44 C45 -135.6(4) . . . . ?
C54 N22 C55 C51 0.2(6) . . . . ?
C54 C53 C52 C51 1.7(7) . . . . ?
C54 C56 C57 C58 -179.1(4) . . . . ?
C53 C54 C56 N21 175.9(4) . . . . ?
C53 C54 C56 C57 -5.6(7) . . . . ?
C52 C51 C55 N22 -0.3(6) . . . . ?
C52 C51 C44 C43 -141.9(4) . . . . ?
C52 C51 C44 C45 40.2(5) . . . . ?
C56 N21 C60 C59 -0.9(7) . . . . ?
C56 C54 C53 C52 176.2(4) . . . . ?
C60 N21 C56 C54 -180.0(4) . . . . ?
C60 N21 C56 C57 1.4(6) . . . . ?
C60 C59 C58 C57 1.2(8) . . . . ?
C59 C58 C57 C56 -0.7(7) . . . . ?
C26 N17 C30 C29 -2.5(5) . . . . ?
C26 C24 C23 C22 177.6(5) . . . . ?
C30 N17 C26 C27 1.7(5) . . . . ?
C30 N17 C26 C24 179.9(3) . . . . ?
C30 C29 C28 C27 0.2(6) . . . . ?
C29 C28 C27 C26 -1.0(7) . . . . ?
C27 C26 C24 N18 170.0(4) . . . . ?
C27 C26 C24 C23 -12.7(7) . . . . ?
C24 N18 C25 C21 -3.3(5) . . . . ?
C24 C26 C27 C28 -178.0(4) . . . . ?
C25 N18 C24 C26 -175.6(3) . . . . ?
C25 N18 C24 C23 7.0(6) . . . . ?
C25 C21 C22 C23 3.9(8) . . . . ?
C25 C21 C14 C13 91.0(5) . . . . ?
C25 C21 C14 C15 -90.8(5) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C21 C14 C13 C12 168.7(4) . . . . ?
C21 C14 C13 C17 -12.8(6) . . . . ?
C21 C14 C15 C16 -172.7(4) . . . . ?
C22 C21 C14 C13 -88.0(6) . . . . ?
C22 C21 C14 C15 90.3(6) . . . . ?
C14 C21 C22 C23 -177.1(5) . . . . ?
C14 C13 C12 C11 3.8(6) . . . . ?
C13 C14 C15 C16 5.6(6) . . . . ?
C13 C12 C11 C16 5.9(6) . . . . ?
C13 C12 C11 C9 -175.0(3) . . . . ?
C12 C11 C16 C15 -9.9(6) . . . . ?
C12 C11 C16 C19 165.8(4) . . . . ?
C12 C11 C9 C10 135.1(4) . . . . ?
C12 C11 C9 C8 -43.4(5) . . . . ?
C11 C16 C15 C14 4.3(6) . . . . ?
C11 C9 C10 N2 -179.9(3) . . . . ?
C11 C9 C8 C7 178.3(3) . . . . ?
C16 C11 C9 C10 -45.8(5) . . . . ?
C16 C11 C9 C8 135.7(4) . . . . ?
C15 C14 C13 C12 -9.5(6) . . . . ?
C15 C14 C13 C17 168.9(4) . . . . ?
C17 C13 C12 C11 -174.7(4) . . . . ?
C19 C16 C15 C14 -171.5(4) . . . . ?
C9 C11 C16 C15 171.0(3) . . . . ?
C9 C11 C16 C19 -13.3(6) . . . . ?
C10 N2 C6 C7 -2.6(4) . . . . ?
C10 N2 C6 C5 179.2(3) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
C6 N2 C10 C9 2.7(4) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C6 C5 C4 C3 179.9(3) . . . . ?
C7 C6 C5 N1 -179.1(3) . . . . ?
C7 C6 C5 C4 1.3(5) . . . . ?
C8 C9 C10 N2 -1.3(5) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C1 N1 C5 C6 -179.5(3) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C86 N9 C90 C89 0.5(5) . . . . ?
C86 C84 C83 C82 -175.1(4) . . . . ?
C90 N9 C86 C87 -1.1(5) . . . . ?
C90 N9 C86 C84 -179.0(3) . . . . ?
C90 C89 C88 C87 -0.4(7) . . . . ?
C89 C88 C87 C86 -0.2(7) . . . . ?
C87 C86 C84 N10 -178.0(4) . . . . ?
C87 C86 C84 C83 1.7(6) . . . . ?
C84 N10 C85 C81 0.1(5) . . . . ?
C84 C86 C87 C88 178.6(4) . . . . ?
C85 N10 C84 C86 175.8(3) . . . . ?
C85 N10 C84 C83 -3.9(5) . . . . ?
C85 C81 C82 C83 -2.3(6) . . . . ?
C85 C81 C74 C75 -63.1(6) . . . . ?
C85 C81 C74 C73 115.6(4) . . . . ?
C81 C82 C83 C84 -1.3(7) . . . . ?
C81 C74 C75 C76 -178.4(4) . . . . ?
C81 C74 C75 C79 1.3(7) . . . . ?
C81 C74 C73 C72 180.0(4) . . . . ?
C82 C81 C74 C75 119.8(5) . . . . ?
C82 C81 C74 C73 -61.5(6) . . . . ?
C74 C81 C82 C83 174.9(4) . . . . ?
C74 C75 C76 C71 -2.4(7) . . . . ?
C75 C74 C73 C72 -1.3(6) . . . . ?
C75 C76 C71 C72 0.1(7) . . . . ?
C75 C76 C71 C69 176.8(4) . . . . ?
C76 C71 C72 C73 1.6(7) . . . . ?
C76 C71 C72 C77 -178.3(5) . . . . ?
C76 C71 C69 C70 -65.9(6) . . . . ?
C76 C71 C69 C68 118.7(5) . . . . ?
C71 C72 C73 C74 -1.0(7) . . . . ?
C71 C69 C70 N24 -174.1(3) . . . . ?
C71 C69 C68 C67 176.7(4) . . . . ?
C72 C71 C69 C70 110.8(5) . . . . ?
C72 C71 C69 C68 -64.6(6) . . . . ?
C73 C74 C75 C76 3.0(6) . . . . ?
C73 C74 C75 C79 -177.4(4) . . . . ?
C79 C75 C76 C71 178.0(4) . . . . ?
C77 C72 C73 C74 178.9(4) . . . . ?
C69 C71 C72 C73 -175.2(4) . . . . ?
C69 C71 C72 C77 5.0(7) . . . . ?
C70 N24 C66 C67 1.6(6) . . . . ?
C70 N24 C66 C65 180.0(3) . . . . ?
C70 C69 C68 C67 1.3(7) . . . . ?
C66 N24 C70 C69 -2.9(5) . . . . ?
C66 C67 C68 C69 -2.6(7) . . . . ?
C66 C65 C64 C63 179.2(4) . . . . ?
C67 C66 C65 N23 171.1(4) . . . . ?
C67 C66 C65 C64 -9.4(7) . . . . ?
C68 C69 C70 N24 1.4(6) . . . . ?
C65 N23 C61 C62 -1.3(6) . . . . ?
C65 C66 C67 C68 -177.1(4) . . . . ?
C61 N23 C65 C66 -179.2(3) . . . . ?
C61 N23 C65 C64 1.3(6) . . . . ?
C61 C62 C63 C64 -1.3(8) . . . . ?
C62 C63 C64 C65 1.3(8) . . . . ?
C95 N8 C91 C92 0.7(6) . . . . ?
C95 C96 C97 C98 -177.8(4) . . . . ?
C91 N8 C95 C94 -0.7(6) . . . . ?
C91 N8 C95 C96 -179.2(3) . . . . ?
C91 C92 C93 C94 0.0(8) . . . . ?
C92 C93 C94 C95 0.0(8) . . . . ?
C94 C95 C96 N7 176.9(4) . . . . ?
C94 C95 C96 C97 -6.5(7) . . . . ?
C96 N7 C100 C99 -4.1(5) . . . . ?
C96 C95 C94 C93 178.7(5) . . . . ?
C100 N7 C96 C95 -179.0(3) . . . . ?
C100 N7 C96 C97 4.3(6) . . . . ?
C100 C99 C98 C97 1.9(7) . . . . ?
C100 C99 C101 C102 -151.4(4) . . . . ?
C100 C99 C101 C106 33.8(6) . . . . ?
C99 C98 C97 C96 -1.6(8) . . . . ?
C99 C101 C102 C103 -176.5(4) . . . . ?
C99 C101 C102 C107 5.5(8) . . . . ?
C99 C101 C106 C105 178.3(4) . . . . ?
C98 C99 C101 C102 33.8(7) . . . . ?
C98 C99 C101 C106 -141.0(5) . . . . ?
C101 C99 C98 C97 176.8(4) . . . . ?
C101 C102 C103 C104 -2.6(7) . . . . ?
C102 C101 C106 C105 3.3(7) . . . . ?
C102 C103 C104 C105 5.1(7) . . . . ?
C102 C103 C104 C111 -178.3(4) . . . . ?
C103 C104 C105 C106 -3.5(7) . . . . ?
C103 C104 C105 C109 179.9(5) . . . . ?
C103 C104 C111 C115 25.7(6) . . . . ?
C103 C104 C111 C112 -151.6(4) . . . . ?
C104 C105 C106 C101 -0.6(7) . . . . ?
C104 C111 C115 N3 -176.0(3) . . . . ?
C104 C111 C112 C113 -179.3(4) . . . . ?
C105 C104 C111 C115 -158.0(4) . . . . ?
C105 C104 C111 C112 24.6(6) . . . . ?
C106 C101 C102 C103 -1.7(7) . . . . ?
C106 C101 C102 C107 -179.7(5) . . . . ?
C107 C102 C103 C104 175.6(5) . . . . ?
C109 C105 C106 C101 176.4(4) . . . . ?
C111 C104 C105 C106 -179.8(4) . . . . ?
C111 C104 C105 C109 3.5(7) . . . . ?
C115 N3 C114 C113 3.0(5) . . . . ?
C115 N3 C114 C116 -178.4(3) . . . . ?
C115 C111 C112 C113 3.3(6) . . . . ?
C114 N3 C115 C111 -4.8(5) . . . . ?
C114 C113 C112 C111 -4.9(7) . . . . ?
C114 C116 C117 C118 -179.8(4) . . . . ?
C113 C114 C116 N4 172.1(4) . . . . ?
C113 C114 C116 C117 -8.5(6) . . . . ?
C112 C111 C115 N3 1.6(6) . . . . ?
C116 N4 C120 C119 -1.3(6) . . . . ?
C116 C114 C113 C112 -176.6(4) . . . . ?
C120 N4 C116 C114 -179.3(3) . . . . ?
C120 N4 C116 C117 1.3(6) . . . . ?
C120 C119 C118 C117 0.3(8) . . . . ?
C119 C118 C117 C116 -0.3(7) . . . . ?
C146 N20 C150 C149 -2.0(6) . . . . ?
C146 C144 C143 C142 179.4(6) . . . . ?
C150 N20 C146 C147 1.2(7) . . . . ?
C150 N20 C146 C144 -178.3(4) . . . . ?
C150 C149 C148 C147 0.2(8) . . . . ?
C149 C148 C147 C146 -1.0(8) . . . . ?
C147 C146 C144 N19 174.2(4) . . . . ?
C147 C146 C144 C143 -5.2(9) . . . . ?
C144 N19 C145 C141 1.6(6) . . . . ?
C144 C146 C147 C148 179.7(5) . . . . ?
C145 N19 C144 C146 178.5(4) . . . . ?
C145 N19 C144 C143 -2.1(7) . . . . ?
C145 C141 C142 C143 -3.0(10) . . . . ?
C145 C141 C134 C135 -52.9(7) . . . . ?
C145 C141 C134 C133 125.8(5) . . . . ?
C141 C142 C143 C144 2.5(11) . . . . ?
C141 C134 C135 C136 -179.9(4) . . . . ?
C141 C134 C135 C139 -4.8(7) . . . . ?
C141 C134 C133 C132 -179.7(5) . . . . ?
C142 C141 C134 C135 129.6(6) . . . . ?
C142 C141 C134 C133 -51.7(8) . . . . ?
C134 C141 C142 C143 174.6(6) . . . . ?
C134 C135 C136 C131 0.1(6) . . . . ?
C135 C134 C133 C132 -1.0(8) . . . . ?
C135 C136 C131 C132 -1.9(7) . . . . ?
C135 C136 C131 C129 174.3(4) . . . . ?
C136 C131 C132 C133 2.2(7) . . . . ?
C136 C131 C132 C137 -177.5(5) . . . . ?
C136 C131 C129 C130 -94.7(5) . . . . ?
C136 C131 C129 C128 89.3(6) . . . . ?
C131 C132 C133 C134 -0.8(8) . . . . ?
C131 C129 C130 N6 -177.7(4) . . . . ?
C131 C129 C128 C127 177.0(5) . . . . ?
C132 C131 C129 C130 81.5(6) . . . . ?
C132 C131 C129 C128 -94.4(6) . . . . ?
C133 C134 C135 C136 1.4(7) . . . . ?
C133 C134 C135 C139 176.5(5) . . . . ?
C139 C135 C136 C131 -175.2(4) . . . . ?
C137 C132 C133 C134 179.0(6) . . . . ?
C129 C131 C132 C133 -174.1(4) . . . . ?
C129 C131 C132 C137 6.2(8) . . . . ?
C130 N6 C126 C127 1.2(5) . . . . ?
C130 N6 C126 C125 -178.5(3) . . . . ?
C130 C129 C128 C127 1.1(7) . . . . ?
C126 N6 C130 C129 0.4(6) . . . . ?
C126 C127 C128 C129 0.4(7) . . . . ?
C126 C125 C124 C123 -178.8(4) . . . . ?
C127 C126 C125 N5 173.5(4) . . . . ?
C127 C126 C125 C124 -6.7(7) . . . . ?
C128 C129 C130 N6 -1.6(6) . . . . ?
C125 N5 C121 C122 0.7(6) . . . . ?
C125 C126 C127 C128 178.1(4) . . . . ?
C121 N5 C125 C126 178.6(3) . . . . ?
C121 N5 C125 C124 -1.2(5) . . . . ?
C121 C122 C123 C124 -0.3(7) . . . . ?
C122 C123 C124 C125 -0.2(7) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C46 C41 C39 C40 6.9(10) . . . . ?
C46 C41 C39 C38 -166.8(6) . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C47 177.8(6) . . . . ?
C41 C39 C38 C37 177.2(8) . . . . ?
C42 C41 C39 C40 -172.9(6) . . . . ?
C42 C41 C39 C38 13.5(9) . . . . ?
C42 C43 C44 C51 -177.9(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C51 C55 N22 175.6(4) . . . . ?
C44 C51 C52 C53 -176.5(4) . . . . ?
C45 C46 C41 C42 0.0 . . . . ?
C45 C46 C41 C39 -179.7(5) . . . . ?
C47 C43 C44 C51 4.4(7) . . . . ?
C47 C43 C44 C45 -177.7(6) . . . . ?
N16 C40 C39 C41 -178.2(5) . . . . ?
N16 C40 C39 C38 -4.2(10) . . . . ?
N16 C36 C37 C38 -6.6(13) . . . . ?
C40 N16 C36 C35 176.5(5) . . . . ?
C40 N16 C36 C37 5.5(11) . . . . ?
C40 C39 C38 C37 3.0(13) . . . . ?
C39 C41 C42 C43 179.8(5) . . . . ?
C39 C38 C37 C36 2.1(14) . . . . ?
C36 C35 C34 C33 177.0(6) . . . . ?
C36 N16 C40 C39 0.2(8) . . . . ?
C49 C46 C41 C42 169.2(7) . . . . ?
C49 C46 C41 C39 -10.5(8) . . . . ?
C49 C46 C45 C44 -170.8(6) . . . . ?

_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 -0.026 -0.212 0.094 2609.3 500.0 ?
2 0.227 0.598 0.405 31.7 0.0 ?
3 0.218 0.678 0.217 8.1 0.0 ?
4 0.773 0.402 0.595 31.7 0.0 ?
5 0.782 0.322 0.783 8.1 0.0 ?

_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_fe4l'6
_database_code_depnum_ccdc_archive 'CCDC 2059993'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C156 H126 Fe4 N24, 8(F6 P), 9(C4 H8 O), 13.5(C2 H3 N)'
_chemical_formula_sum            'C219 H238.50 F48 Fe4 N37.50 O9 P8'
_chemical_formula_weight         4923.1401
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C240 H200 N12 Fe4 P8 F48'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   21.2196(8)
_cell_length_b                   21.2196(8)
_cell_length_c                   30.9753(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12078.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20489
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.5260
_cell_measurement_theta_min      2.3220
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4210
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  85.00   0.50  120.00    --    8.20  43.00  85.00  192
  2  ω     -2.00  46.00   0.50  120.00    --    8.20 -99.00 120.00   96
  3  ω     24.00  53.00   0.50  120.00    --    8.20-112.00 159.61   58
  4  ω     -2.00  34.00   0.50  120.00    --    8.20 -99.00  30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374532000
_diffrn_orient_matrix_UB_12      0.0206089000
_diffrn_orient_matrix_UB_13      0.0054225000
_diffrn_orient_matrix_UB_21      -0.0093791000
_diffrn_orient_matrix_UB_22      0.0040065000
_diffrn_orient_matrix_UB_23      0.0213845000
_diffrn_orient_matrix_UB_31      -0.0003196000
_diffrn_orient_matrix_UB_32      -0.0323936000
_diffrn_orient_matrix_UB_33      0.0060716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11901
_reflns_number_total             19903
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
A solvent mask was calculated and 909 electrons were found in a volume of 4207Å³ in 3 voids per unit cell.
 This is consistent with the presence of 12[C2H3N], 4.5[C4H8O] per Asymmetric Unit which account for 888 electrons per unit cell.
 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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         19903
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1300
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3394
_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
 P2-F13
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F12) \\sim
Ueq, Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O2) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(O1) =
Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56)
4. Rigid body (RIGU) restrains
 C61, C62, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F14, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C53(0.75) H53A(0.75) H53B(0.75) C54(0.75) H54A(0.75) H54B(0.75)
 C55(0.75) H55A(0.75) H55B(0.75) C56(0.75) H56A(0.75) H56B(0.75) O1(0.75)
 O2(0.75) C57(0.75) H57A(0.75) H57B(0.75) C58(0.75) H58A(0.75) H58B(0.75)
 C59(0.75) H59A(0.75) H59B(0.75) C60(0.75) H60A(0.75) H60B(0.75) N9(0.5)
 C62(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
6.a Free rotating group:
 O2(C57,C58,C59,C60)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
6.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C36(H36), C39(H39), C21(H21), C44(H44), C26(H26), C10(H10),
 C45(H45), C30(H30), C23(H23), C29(H29), C27(H27), C38(H38), C49(H49), C28(H28),
  C52(H52), C3(H3), C50(H50), C42(H42), C34(H34), C15(H15), C25(H25), C2(H2),
 C4(H4), C41(H41), C51(H51), C16(H16), C33(H33), C1(H1), C24(H24), C19(H19),
 C18(H18), C13(H13), C8(H8), C7(H7), C12(H12)
6.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_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
Fe2 Fe 0.69447(4) -0.01209(4) 0.17773(2) 0.0435(2) Uani 1 1 d . . . . .
Fe1 Fe 0.666667 0.333333 0.52447(4) 0.0600(4) Uani 1 3 d S T P . .
N7 N 0.3020(2) 0.2224(2) 0.19703(12) 0.0422(9) Uani 1 1 d . . . . .
N5 N 0.7439(2) -0.0030(2) 0.12287(14) 0.0485(10) Uani 1 1 d . . . . .
N4 N 0.6086(3) -0.1073(2) 0.16559(14) 0.0503(10) Uani 1 1 d . . . . .
N6 N 0.6514(2) 0.0347(2) 0.14410(13) 0.0431(9) Uani 1 1 d . . . . .
N8 N 0.2029(2) 0.2540(3) 0.21144(14) 0.0536(11) Uani 1 1 d . . . . .
N3 N 0.6389(2) -0.0211(2) 0.22979(14) 0.0480(10) Uani 1 1 d . . . . .
N2 N 0.7208(3) 0.2990(3) 0.49100(13) 0.0585(12) Uani 1 1 d . . . . .
N1 N 0.7574(3) 0.3816(3) 0.55718(13) 0.0672(14) Uani 1 1 d . . . . .
C47 C 0.3539(3) 0.2067(3) 0.18476(16) 0.0437(10) Uani 1 1 d . . . . .
H47 H 0.387738 0.235766 0.163136 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3595(3) 0.1495(3) 0.20260(16) 0.0441(10) Uani 1 1 d . . . . .
C40 C 0.4164(3) 0.1348(3) 0.18573(17) 0.0491(11) Uani 1 1 d . . . . .
C35 C 0.5773(3) 0.0900(3) 0.13454(17) 0.0539(13) Uani 1 1 d . . . . .
C37 C 0.5225(3) 0.1056(3) 0.15247(17) 0.0509(12) Uani 1 1 d . . . . .
C46 C 0.2517(3) 0.1781(3) 0.22629(16) 0.0483(11) Uani 1 1 d . . . . .
C36 C 0.6023(3) 0.0526(3) 0.15785(15) 0.0427(10) Uani 1 1 d . . . . .
H36 H 0.583490 0.037912 0.186188 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5573(3) -0.1334(3) 0.1957(2) 0.0583(14) Uani 1 1 d . . . . .
C48 C 0.1964(3) 0.1972(3) 0.23522(18) 0.0536(13) Uani 1 1 d . . . . .
C31 C 0.7318(3) 0.0338(3) 0.09181(17) 0.0537(13) Uani 1 1 d . . . . .
C39 C 0.4366(4) 0.1459(4) 0.1438(2) 0.0677(17) Uani 1 1 d . . . . .
H39 H 0.414003 0.163994 0.124901 0.081 Uiso 1 1 calc R U . . .
C21 C 0.6583(3) 0.0268(3) 0.26220(17) 0.0521(12) Uani 1 1 d . . . . .
H21 H 0.703041 0.071242 0.259524 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3110(3) 0.1077(3) 0.23379(18) 0.0560(13) Uani 1 1 d . . . . .
H44 H 0.314173 0.068814 0.246790 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6775(3) 0.0537(3) 0.10367(16) 0.0530(13) Uani 1 1 d . . . . .
C11 C 0.7052(4) 0.1743(4) 0.3997(2) 0.0717(18) Uani 1 1 d . . . . .
C26 C 0.5966(4) -0.1477(3) 0.12984(19) 0.0613(15) Uani 1 1 d . . . . .
H26 H 0.632746 -0.130237 0.107939 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6955(4) 0.2519(4) 0.45729(16) 0.0637(16) Uani 1 1 d . . . . .
H10 H 0.646602 0.233688 0.448404 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6464(4) 0.0701(4) 0.3336(2) 0.0727(19) Uani 1 1 d . . . . .
C45 C 0.2567(3) 0.1229(3) 0.24630(18) 0.0589(14) Uani 1 1 d . . . . .
H45 H 0.223427 0.095267 0.268527 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7673(4) 0.0491(5) 0.0531(2) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.757551 0.074960 0.031538 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6187(4) 0.0165(3) 0.2985(2) 0.0679(17) Uani 1 1 d . . . . .
C23 C 0.4936(4) -0.1982(3) 0.1914(3) 0.0765(19) Uani 1 1 d . . . . .
H23 H 0.457858 -0.214753 0.213537 0.092 Uiso 1 1 calc R U . . .
C5 C 0.8123(4) 0.3727(4) 0.54019(19) 0.0665(16) Uani 1 1 d . . . . .
C29 C 0.8172(4) 0.0270(4) 0.0453(2) 0.0731(18) Uani 1 1 d . . . . .
H29 H 0.841487 0.036756 0.018289 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5743(4) -0.0839(3) 0.2334(2) 0.0642(16) Uani 1 1 d . . . . .
C6 C 0.7905(4) 0.3233(4) 0.50352(19) 0.0682(16) Uani 1 1 d . . . . .
C9 C 0.7370(4) 0.2288(4) 0.4351(2) 0.0699(17) Uani 1 1 d . . . . .
C27 C 0.7931(4) -0.0238(3) 0.11458(19) 0.0607(15) Uani 1 1 d . . . . .
H27 H 0.801853 -0.050311 0.136161 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4894(4) 0.1318(4) 0.1271(2) 0.0712(18) Uani 1 1 d . . . . .
H38 H 0.502107 0.140843 0.097466 0.085 Uiso 1 1 calc R U . . .
C49 C 0.1391(3) 0.1612(4) 0.2637(2) 0.0753(19) Uani 1 1 d . . . . .
H49 H 0.134261 0.120970 0.279788 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8312(4) -0.0088(4) 0.0766(2) 0.0643(15) Uani 1 1 d . . . . .
H28 H 0.866554 -0.023120 0.072338 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1521(3) 0.2738(4) 0.2160(2) 0.0622(15) Uani 1 1 d . . . . .
H52 H 0.155402 0.312437 0.198846 0.075 Uiso 1 1 calc R U . . .
C3 C 0.8945(5) 0.4520(5) 0.5919(3) 0.093(2) Uani 1 1 d . . . . .
H3 H 0.942010 0.477192 0.603907 0.111 Uiso 1 1 calc R U . . .
C50 C 0.0894(4) 0.1836(5) 0.2686(2) 0.082(2) Uani 1 1 d . . . . .
H50 H 0.050822 0.159596 0.288707 0.099 Uiso 1 1 calc R U . . .
C42 C 0.5034(5) 0.0959(5) 0.1961(2) 0.090(3) Uani 1 1 d . . . . .
H42 H 0.528081 0.080672 0.215377 0.108 Uiso 1 1 calc R U . . .
C34 C 0.6081(5) 0.1116(6) 0.0942(2) 0.097(3) Uani 1 1 d . . . . .
H34 H 0.595835 0.141005 0.077041 0.116 Uiso 1 1 calc R U . . .
C15 C 0.7212(5) 0.1084(5) 0.3426(2) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.753236 0.099630 0.325528 0.103 Uiso 1 1 calc R U . . .
C25 C 0.5340(4) -0.2131(3) 0.1237(2) 0.0687(17) Uani 1 1 d . . . . .
H25 H 0.527031 -0.240244 0.098036 0.082 Uiso 1 1 calc R U . . .
C2 C 0.8396(6) 0.4599(5) 0.6102(2) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.848611 0.490166 0.634661 0.117 Uiso 1 1 calc R U . . .
C4 C 0.8816(4) 0.4089(5) 0.5571(2) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.919562 0.403687 0.544570 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4494(4) 0.1079(5) 0.2119(2) 0.086(2) Uani 1 1 d . . . . .
H41 H 0.434909 0.097251 0.241224 0.103 Uiso 1 1 calc R U . . .
C51 C 0.0945(3) 0.2389(5) 0.2453(2) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.059771 0.254332 0.248545 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7490(4) 0.1579(5) 0.3752(2) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.799690 0.181597 0.381095 0.104 Uiso 1 1 calc R U . . .
C33 C 0.6552(5) 0.0922(6) 0.0786(2) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.673027 0.105208 0.049937 0.116 Uiso 1 1 calc R U . . .
C1 C 0.7718(5) 0.4231(4) 0.59209(19) 0.082(2) Uani 1 1 d . . . . .
H1 H 0.733476 0.427236 0.605003 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4819(4) -0.2385(4) 0.1551(2) 0.0768(19) Uani 1 1 d . . . . .
H24 H 0.438198 -0.283770 0.151687 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5319(5) -0.0972(4) 0.2695(3) 0.102(3) Uani 1 1 d . . . . .
H19 H 0.487905 -0.142309 0.272152 0.122 Uiso 1 1 calc R U . . .
C18 C 0.5517(5) -0.0474(4) 0.3011(3) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.520243 -0.055770 0.324916 0.128 Uiso 1 1 calc R U . . .
C13 C 0.6018(5) 0.0876(5) 0.3577(3) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.551441 0.065918 0.351277 0.127 Uiso 1 1 calc R U . . .
C8 C 0.8090(5) 0.2570(5) 0.4482(3) 0.114(4) Uani 1 1 d . . . . .
H8 H 0.839548 0.243380 0.433396 0.137 Uiso 1 1 calc R U . . .
C7 C 0.8355(5) 0.3038(5) 0.4820(3) 0.100(3) Uani 1 1 d . . . . .
H7 H 0.884669 0.323118 0.490783 0.121 Uiso 1 1 calc R U . . .
C12 C 0.6320(4) 0.1365(5) 0.3905(3) 0.119(4) Uani 1 1 d . . . . .
H12 H 0.600400 0.144995 0.408191 0.143 Uiso 1 1 calc R U . . .
P2 P 0.333333 -0.333333 0.28663(8) 0.0602(7) Uani 1 3 d DS T P . .
P3 P 0.3665(2) 0.02853(16) 0.34886(10) 0.1259(11) Uani 1 1 d . . . . .
P1 P 0.4159(2) 0.1458(3) 0.00578(10) 0.1623(16) Uani 1 1 d . . . . .
F14 F 0.3441(5) -0.2714(6) 0.2575(3) 0.293(7) Uani 1 1 d . . . . .
F4 F 0.4808(5) 0.1393(7) 0.0227(2) 0.213(4) Uani 1 1 d . . . . .
F11 F 0.3221(6) -0.0447(4) 0.3661(2) 0.195(4) Uani 1 1 d . . . . .
F2 F 0.4146(8) 0.1879(6) 0.0454(2) 0.252(6) Uani 1 1 d . . . . .
F8 F 0.4320(5) 0.0569(6) 0.3828(3) 0.228(5) Uani 1 1 d . . . . .
F5 F 0.4052(5) 0.0946(6) -0.0354(3) 0.203(3) Uani 1 1 d . U . . .
F12 F 0.3067(7) -0.0021(6) 0.3122(4) 0.242(4) Uani 1 1 d . U . . .
F1 F 0.3484(6) 0.1389(6) -0.0136(3) 0.216(4) Uani 1 1 d . U . . .
F10 F 0.3987(7) 0.0946(6) 0.3235(3) 0.278(7) Uani 1 1 d . . . . .
F9 F 0.3339(5) 0.0540(5) 0.3821(4) 0.220(4) Uani 1 1 d . . . . .
F3 F 0.3706(7) 0.0707(7) 0.0334(4) 0.244(5) Uani 1 1 d . U . . .
F7 F 0.4113(8) 0.0014(9) 0.3256(5) 0.287(6) Uani 1 1 d . U . . .
C53 C 0.1991(10) -0.0706(9) 0.1212(5) 0.1428(16) Uani 0.75 1 d . . P . .
H53A H 0.146536 -0.103569 0.126406 0.171 Uiso 0.75 1 calc R U P . .
H53B H 0.225641 -0.095636 0.130588 0.171 Uiso 0.75 1 calc R U P . .
C54 C 0.2215(10) -0.0116(9) 0.1424(5) 0.1428(16) Uani 0.75 1 d . . P . .
H54A H 0.268149 0.001664 0.156778 0.171 Uiso 0.75 1 calc R U P . .
H54B H 0.185506 -0.018415 0.164923 0.171 Uiso 0.75 1 calc R U P . .
C55 C 0.2317(10) 0.0477(9) 0.1124(5) 0.1428(16) Uani 0.75 1 d . . P . .
H55A H 0.206053 0.072719 0.123346 0.171 Uiso 0.75 1 calc R U P . .
H55B H 0.283966 0.083932 0.109120 0.171 Uiso 0.75 1 calc R U P . .
C56 C 0.2031(10) 0.0147(9) 0.0744(5) 0.1428(16) Uani 0.75 1 d . . P . .
H56A H 0.230282 0.046280 0.049756 0.171 Uiso 0.75 1 calc R U P . .
H56B H 0.151203 0.000861 0.072070 0.171 Uiso 0.75 1 calc R U P . .
O1 O 0.2120(6) -0.0526(6) 0.0767(4) 0.1428(16) Uani 0.75 1 d . . P . .
F6 F 0.4604(7) 0.2096(7) -0.0205(4) 0.261(5) Uani 1 1 d . U . A 1
O2 O 0.3631(6) -0.1208(5) 0.2497(3) 0.1428(16) Uani 0.75 1 d G . P . .
C57 C 0.2945(6) -0.1234(6) 0.2545(3) 0.1428(16) Uani 0.75 1 d G . P . .
H57A H 0.292436 -0.101945 0.282437 0.171 Uiso 0.75 1 calc R U P . .
H57B H 0.253955 -0.174400 0.253350 0.171 Uiso 0.75 1 calc R U P . .
C58 C 0.2891(6) -0.0795(7) 0.2170(4) 0.1428(16) Uani 0.75 1 d G . P . .
H58A H 0.311295 -0.027322 0.224418 0.171 Uiso 0.75 1 calc R U P . .
H58B H 0.237864 -0.098397 0.208119 0.171 Uiso 0.75 1 calc R U P . .
C59 C 0.3326(7) -0.0918(7) 0.1816(2) 0.1428(16) Uani 0.75 1 d G . P . .
H59A H 0.302503 -0.138706 0.166521 0.171 Uiso 0.75 1 calc R U P . .
H59B H 0.352446 -0.051815 0.160173 0.171 Uiso 0.75 1 calc R U P . .
C60 C 0.3934(5) -0.0925(6) 0.2079(3) 0.1428(16) Uani 0.75 1 d G . P . .
H60A H 0.409693 -0.123723 0.193770 0.171 Uiso 0.75 1 calc R U P . .
H60B H 0.435579 -0.042596 0.210466 0.171 Uiso 0.75 1 calc R U P . .
F13 F 0.3959(5) -0.2761(5) 0.3125(4) 0.249(5) Uani 1 1 d D . . . .
N9 N 0.5108(7) 0.3208(7) 0.2393(5) 0.082(3) Uani 0.5 1 d . . P . .
C62 C 0.5192(7) 0.2870(9) 0.2609(5) 0.074(3) Uani 0.5 1 d . . P . .
C61 C 0.5409(12) 0.2442(12) 0.2937(6) 0.119(6) Uani 0.5 1 d . . P . .
H61A H 0.570976 0.277083 0.316733 0.178 Uiso 0.5 1 calc R U P . .
H61B H 0.568341 0.225168 0.278453 0.178 Uiso 0.5 1 calc R U P . .
H61C H 0.496724 0.203703 0.306155 0.178 Uiso 0.5 1 calc R U P . .


_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 N7 1.954(4) 2_655 ?
Fe2 N5 1.955(4) . ?
Fe2 N4 1.965(4) . ?
Fe2 N6 1.953(4) . ?
Fe2 N8 1.969(5) 2_655 ?
Fe2 N3 1.949(4) . ?
Fe1 N2 1.939(5) 2_655 ?
Fe1 N2 1.939(5) . ?
Fe1 N2 1.939(5) 3_665 ?
Fe1 N1 1.952(5) 3_665 ?
Fe1 N1 1.952(5) 2_655 ?
Fe1 N1 1.952(5) . ?
N7 C47 1.356(6) . ?
N7 C46 1.357(6) . ?
N5 C31 1.341(7) . ?
N5 C27 1.347(7) . ?
N4 C22 1.326(7) . ?
N4 C26 1.344(7) . ?
N6 C36 1.343(6) . ?
N6 C32 1.347(6) . ?
N8 C48 1.360(7) . ?
N8 C52 1.345(7) . ?
N3 C21 1.339(7) . ?
N3 C20 1.356(7) . ?
N2 C10 1.357(7) . ?
N2 C6 1.358(8) . ?
N1 C5 1.374(9) . ?
N1 C1 1.329(8) . ?
C47 H47 0.9500 . ?
C47 C43 1.391(7) . ?
C43 C40 1.485(7) . ?
C43 C44 1.366(7) . ?
C40 C39 1.352(8) . ?
C40 C41 1.368(8) . ?
C35 C37 1.467(7) . ?
C35 C36 1.363(7) . ?
C35 C34 1.377(9) . ?
C37 C38 1.345(8) . ?
C37 C42 1.397(8) . ?
C46 C48 1.446(7) . ?
C46 C45 1.376(8) . ?
C36 H36 0.9500 . ?
C22 C23 1.371(9) . ?
C22 C20 1.490(8) . ?
C48 C49 1.382(8) . ?
C31 C32 1.460(7) . ?
C31 C30 1.366(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(8) . ?
C21 H21 0.9500 . ?
C21 C17 1.355(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(8) . ?
C32 C33 1.372(9) . ?
C11 C9 1.488(9) . ?
C11 C16 1.373(9) . ?
C11 C12 1.375(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(9) . ?
C14 C17 1.466(9) . ?
C14 C15 1.403(11) . ?
C14 C13 1.392(9) . ?
C45 H45 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.376(9) . ?
C17 C18 1.394(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.357(10) . ?
C5 C6 1.456(9) . ?
C5 C4 1.378(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.352(9) . ?
C20 C19 1.372(9) . ?
C6 C7 1.388(10) . ?
C9 C8 1.394(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(8) . ?
C38 H38 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.363(10) . ?
C28 H28 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.400(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(12) . ?
C3 C4 1.348(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.335(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.348(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.365(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.366(11) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
C16 H16 0.9500 . ?
C33 H33 0.9500 . ?
C1 H1 0.9500 . ?
C24 H24 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.344(11) . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.363(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.355(11) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
P2 F14 1.514(7) . ?
P2 F14 1.514(7) 3_655 ?
P2 F14 1.514(7) 2_545 ?
P2 F13 1.506(6) 3_655 ?
P2 F13 1.506(6) 2_545 ?
P2 F13 1.506(6) . ?
P3 F11 1.458(7) . ?
P3 F8 1.601(10) . ?
P3 F12 1.581(11) . ?
P3 F10 1.445(9) . ?
P3 F9 1.485(8) . ?
P3 F7 1.516(14) . ?
P1 F4 1.541(9) . ?
P1 F2 1.525(9) . ?
P1 F5 1.618(10) . ?
P1 F1 1.491(10) . ?
P1 F3 1.632(12) . ?
P1 F6 1.452(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.28(2) . ?
C53 O1 1.421(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.49(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.347(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 O1 1.534(18) . ?
O2 C57 1.4366 . ?
O2 C60 1.4382 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.5300 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5381 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.5305 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N9 C62 1.057(19) . ?
C62 C61 1.58(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N7 Fe2 N5 89.70(17) 2_655 . ?
N7 Fe2 N4 173.22(17) 2_655 . ?
N7 Fe2 N8 80.89(19) 2_655 2_655 ?
N5 Fe2 N4 96.36(18) . . ?
N5 Fe2 N8 96.90(19) . 2_655 ?
N4 Fe2 N8 95.3(2) . 2_655 ?
N6 Fe2 N7 94.38(17) . 2_655 ?
N6 Fe2 N5 81.37(17) . . ?
N6 Fe2 N4 89.53(18) . . ?
N6 Fe2 N8 175.00(19) . 2_655 ?
N3 Fe2 N7 92.60(17) . 2_655 ?
N3 Fe2 N5 175.36(19) . . ?
N3 Fe2 N4 81.56(18) . . ?
N3 Fe2 N6 94.43(17) . . ?
N3 Fe2 N8 87.45(18) . 2_655 ?
N2 Fe1 N2 94.08(18) . 3_665 ?
N2 Fe1 N2 94.08(18) . 2_655 ?
N2 Fe1 N2 94.07(18) 3_665 2_655 ?
N2 Fe1 N1 82.0(2) . . ?
N2 Fe1 N1 82.0(2) 3_665 3_665 ?
N2 Fe1 N1 175.4(2) . 2_655 ?
N2 Fe1 N1 175.4(2) 3_665 . ?
N2 Fe1 N1 175.4(2) 2_655 3_665 ?
N2 Fe1 N1 88.6(2) 2_655 . ?
N2 Fe1 N1 82.0(2) 2_655 2_655 ?
N2 Fe1 N1 88.6(2) . 3_665 ?
N2 Fe1 N1 88.6(2) 3_665 2_655 ?
N1 Fe1 N1 95.5(2) . 3_665 ?
N1 Fe1 N1 95.5(2) 3_665 2_655 ?
N1 Fe1 N1 95.5(2) . 2_655 ?
C47 N7 Fe2 126.2(3) . 3_665 ?
C47 N7 C46 118.1(4) . . ?
C46 N7 Fe2 115.7(3) . 3_665 ?
C31 N5 Fe2 115.7(3) . . ?
C31 N5 C27 117.3(5) . . ?
C27 N5 Fe2 126.8(4) . . ?
C22 N4 Fe2 116.1(4) . . ?
C22 N4 C26 117.3(5) . . ?
C26 N4 Fe2 126.6(4) . . ?
C36 N6 Fe2 126.9(3) . . ?
C36 N6 C32 118.1(4) . . ?
C32 N6 Fe2 114.9(3) . . ?
C48 N8 Fe2 114.7(3) . 3_665 ?
C52 N8 Fe2 126.5(4) . 3_665 ?
C52 N8 C48 118.5(5) . . ?
C21 N3 Fe2 127.2(4) . . ?
C21 N3 C20 117.4(5) . . ?
C20 N3 Fe2 115.4(4) . . ?
C10 N2 Fe1 126.8(4) . . ?
C10 N2 C6 116.9(6) . . ?
C6 N2 Fe1 116.3(4) . . ?
C5 N1 Fe1 114.2(4) . . ?
C1 N1 Fe1 127.6(5) . . ?
C1 N1 C5 118.2(6) . . ?
N7 C47 H47 118.7 . . ?
N7 C47 C43 122.6(5) . . ?
C43 C47 H47 118.7 . . ?
C47 C43 C40 118.5(4) . . ?
C44 C43 C47 118.8(5) . . ?
C44 C43 C40 122.7(5) . . ?
C39 C40 C43 121.4(5) . . ?
C39 C40 C41 117.3(5) . . ?
C41 C40 C43 121.2(5) . . ?
C36 C35 C37 121.0(5) . . ?
C36 C35 C34 114.6(5) . . ?
C34 C35 C37 124.5(5) . . ?
C38 C37 C35 120.6(5) . . ?
C38 C37 C42 116.9(5) . . ?
C42 C37 C35 122.5(5) . . ?
N7 C46 C48 113.6(5) . . ?
N7 C46 C45 121.5(5) . . ?
C45 C46 C48 124.8(5) . . ?
N6 C36 C35 125.4(5) . . ?
N6 C36 H36 117.3 . . ?
C35 C36 H36 117.3 . . ?
N4 C22 C23 122.9(6) . . ?
N4 C22 C20 113.4(5) . . ?
C23 C22 C20 123.6(6) . . ?
N8 C48 C46 114.1(5) . . ?
N8 C48 C49 120.4(5) . . ?
C49 C48 C46 125.5(6) . . ?
N5 C31 C32 113.3(4) . . ?
N5 C31 C30 121.7(5) . . ?
C30 C31 C32 125.0(5) . . ?
C40 C39 H39 118.8 . . ?
C40 C39 C38 122.4(5) . . ?
C38 C39 H39 118.8 . . ?
N3 C21 H21 117.6 . . ?
N3 C21 C17 124.8(6) . . ?
C17 C21 H21 117.6 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(5) . . ?
C45 C44 H44 120.5 . . ?
N6 C32 C31 114.5(5) . . ?
N6 C32 C33 119.5(5) . . ?
C33 C32 C31 126.0(5) . . ?
C16 C11 C9 120.2(7) . . ?
C16 C11 C12 116.6(7) . . ?
C12 C11 C9 123.2(6) . . ?
N4 C26 H26 118.7 . . ?
N4 C26 C25 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(6) . . ?
C9 C10 H10 118.1 . . ?
C15 C14 C17 119.7(6) . . ?
C13 C14 C17 122.7(7) . . ?
C13 C14 C15 117.5(7) . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C29 C30 H30 120.0 . . ?
C21 C17 C14 121.0(6) . . ?
C21 C17 C18 116.9(6) . . ?
C18 C17 C14 122.0(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
N1 C5 C6 114.4(6) . . ?
N1 C5 C4 121.2(6) . . ?
C4 C5 C6 124.4(7) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
N3 C20 C22 113.4(5) . . ?
N3 C20 C19 120.4(6) . . ?
C19 C20 C22 126.2(6) . . ?
N2 C6 C5 112.9(6) . . ?
N2 C6 C7 122.1(6) . . ?
C7 C6 C5 124.9(7) . . ?
C10 C9 C11 121.3(7) . . ?
C10 C9 C8 117.2(6) . . ?
C8 C9 C11 121.5(6) . . ?
N5 C27 H27 118.3 . . ?
N5 C27 C28 123.4(6) . . ?
C28 C27 H27 118.3 . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(7) . . ?
C50 C49 H49 120.0 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N8 C52 H52 119.1 . . ?
N8 C52 C51 121.8(6) . . ?
C51 C52 H52 119.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(8) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(7) . . ?
C51 C50 H50 119.7 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.3(6) . . ?
C41 C42 H42 119.3 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.7(7) . . ?
C33 C34 H34 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(6) . . ?
C24 C25 H25 120.5 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.3(8) . . ?
C1 C2 H2 120.9 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(8) . . ?
C3 C4 H4 120.6 . . ?
C40 C41 C42 120.8(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C52 C51 H51 120.6 . . ?
C50 C51 C52 118.7(6) . . ?
C50 C51 H51 120.6 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
N1 C1 C2 122.7(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.4 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(8) . . ?
C12 C13 H13 120.7 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(7) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(8) . . ?
C8 C7 H7 120.2 . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.2(7) . . ?
C13 C12 H12 117.9 . . ?
F14 P2 F14 88.1(8) 2_545 3_655 ?
F14 P2 F14 88.1(8) . 2_545 ?
F14 P2 F14 88.1(8) . 3_655 ?
F13 P2 F14 91.7(6) 2_545 . ?
F13 P2 F14 91.7(6) . 3_655 ?
F13 P2 F14 173.9(7) 2_545 3_655 ?
F13 P2 F14 85.8(6) . . ?
F13 P2 F14 85.8(6) 2_545 2_545 ?
F13 P2 F14 85.8(6) 3_655 3_655 ?
F13 P2 F14 173.9(7) 3_655 . ?
F13 P2 F14 91.7(6) 3_655 2_545 ?
F13 P2 F14 173.9(7) . 2_545 ?
F13 P2 F13 94.3(7) 2_545 3_655 ?
F13 P2 F13 94.3(7) 2_545 . ?
F13 P2 F13 94.3(7) . 3_655 ?
F11 P3 F8 97.9(6) . . ?
F11 P3 F12 82.4(6) . . ?
F11 P3 F9 87.9(6) . . ?
F11 P3 F7 87.9(7) . . ?
F12 P3 F8 173.8(6) . . ?
F10 P3 F11 166.7(6) . . ?
F10 P3 F8 95.2(7) . . ?
F10 P3 F12 84.4(6) . . ?
F10 P3 F9 96.0(8) . . ?
F10 P3 F7 91.6(8) . . ?
F9 P3 F8 83.3(5) . . ?
F9 P3 F12 102.9(7) . . ?
F9 P3 F7 164.2(8) . . ?
F7 P3 F8 82.2(6) . . ?
F7 P3 F12 91.6(7) . . ?
F4 P1 F5 92.2(6) . . ?
F4 P1 F3 81.5(6) . . ?
F2 P1 F4 93.4(5) . . ?
F2 P1 F5 172.0(7) . . ?
F2 P1 F3 88.7(6) . . ?
F5 P1 F3 86.6(6) . . ?
F1 P1 F4 169.9(7) . . ?
F1 P1 F2 94.7(7) . . ?
F1 P1 F5 79.1(5) . . ?
F1 P1 F3 92.7(6) . . ?
F6 P1 F4 94.6(7) . . ?
F6 P1 F2 95.7(8) . . ?
F6 P1 F5 89.5(6) . . ?
F6 P1 F1 90.7(7) . . ?
F6 P1 F3 174.3(8) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C54 C53 O1 107.9(15) . . ?
O1 C53 H53A 110.1 . . ?
O1 C53 H53B 110.1 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C55 109.5(16) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 C54 105.5(15) . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C55 C56 O1 102.2(14) . . ?
H56A C56 H56B 109.2 . . ?
O1 C56 H56A 111.3 . . ?
O1 C56 H56B 111.3 . . ?
C53 O1 C56 101.4(12) . . ?
C57 O2 C60 109.9 . . ?
O2 C57 H57A 110.5 . . ?
O2 C57 H57B 110.5 . . ?
O2 C57 C58 106.4 . . ?
H57A C57 H57B 108.6 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C57 C58 C59 101.7 . . ?
H58A C58 H58B 109.3 . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C58 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
H59A C59 H59B 109.3 . . ?
C60 C59 C58 101.7 . . ?
C60 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
O2 C60 C59 106.3 . . ?
O2 C60 H60A 110.5 . . ?
O2 C60 H60B 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
N9 C62 C61 173.4(17) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N7 C47 C43 174.8(4) 3_665 . . . ?
Fe2 N7 C46 C48 5.1(6) 3_665 . . . ?
Fe2 N7 C46 C45 -172.1(4) 3_665 . . . ?
Fe2 N5 C31 C32 -6.1(6) . . . . ?
Fe2 N5 C31 C30 174.8(5) . . . . ?
Fe2 N5 C27 C28 -172.9(5) . . . . ?
Fe2 N4 C22 C23 178.3(5) . . . . ?
Fe2 N4 C22 C20 1.1(7) . . . . ?
Fe2 N4 C26 C25 -178.5(5) . . . . ?
Fe2 N6 C36 C35 174.9(4) . . . . ?
Fe2 N6 C32 C31 1.8(6) . . . . ?
Fe2 N6 C32 C33 -174.7(6) . . . . ?
Fe2 N8 C48 C46 -9.0(6) 3_665 . . . ?
Fe2 N8 C48 C49 173.4(5) 3_665 . . . ?
Fe2 N8 C52 C51 -171.3(5) 3_665 . . . ?
Fe2 N3 C21 C17 -177.3(5) . . . . ?
Fe2 N3 C20 C22 -1.7(7) . . . . ?
Fe2 N3 C20 C19 177.6(6) . . . . ?
Fe1 N2 C10 C9 -179.0(5) . . . . ?
Fe1 N2 C6 C5 -1.0(7) . . . . ?
Fe1 N2 C6 C7 -179.0(6) . . . . ?
Fe1 N1 C5 C6 -5.7(7) . . . . ?
Fe1 N1 C5 C4 173.8(5) . . . . ?
Fe1 N1 C1 C2 -173.7(6) . . . . ?
N7 C47 C43 C40 177.6(4) . . . . ?
N7 C47 C43 C44 -0.2(8) . . . . ?
N7 C46 C48 N8 2.6(7) . . . . ?
N7 C46 C48 C49 -179.9(6) . . . . ?
N7 C46 C45 C44 -5.6(9) . . . . ?
N5 C31 C32 N6 2.8(7) . . . . ?
N5 C31 C32 C33 179.0(7) . . . . ?
N5 C31 C30 C29 -0.4(11) . . . . ?
N5 C27 C28 C29 -2.0(10) . . . . ?
N4 C22 C23 C24 0.8(11) . . . . ?
N4 C22 C20 N3 0.4(8) . . . . ?
N4 C22 C20 C19 -178.8(8) . . . . ?
N4 C26 C25 C24 -0.2(10) . . . . ?
N6 C32 C33 C34 0.7(13) . . . . ?
N8 C48 C49 C50 -1.2(10) . . . . ?
N8 C52 C51 C50 -1.5(11) . . . . ?
N3 C21 C17 C14 176.1(6) . . . . ?
N3 C21 C17 C18 -2.9(11) . . . . ?
N3 C20 C19 C18 2.9(14) . . . . ?
N2 C10 C9 C11 177.2(6) . . . . ?
N2 C10 C9 C8 -1.0(11) . . . . ?
N2 C6 C7 C8 -2.4(14) . . . . ?
N1 C5 C6 N2 4.4(8) . . . . ?
N1 C5 C6 C7 -177.7(7) . . . . ?
N1 C5 C4 C3 2.1(11) . . . . ?
C47 N7 C46 C48 -176.6(4) . . . . ?
C47 N7 C46 C45 6.3(7) . . . . ?
C47 C43 C40 C39 -33.6(8) . . . . ?
C47 C43 C40 C41 147.9(6) . . . . ?
C47 C43 C44 C45 1.0(8) . . . . ?
C43 C40 C39 C38 -179.4(6) . . . . ?
C43 C40 C41 C42 -178.5(7) . . . . ?
C43 C44 C45 C46 1.8(9) . . . . ?
C40 C43 C44 C45 -176.7(5) . . . . ?
C40 C39 C38 C37 0.5(12) . . . . ?
C35 C37 C38 C39 179.1(6) . . . . ?
C35 C37 C42 C41 -177.1(8) . . . . ?
C35 C34 C33 C32 -4.2(15) . . . . ?
C37 C35 C36 N6 178.9(5) . . . . ?
C37 C35 C34 C33 -176.2(8) . . . . ?
C37 C42 C41 C40 -4.8(14) . . . . ?
C46 N7 C47 C43 -3.4(7) . . . . ?
C46 C48 C49 C50 -178.5(7) . . . . ?
C36 N6 C32 C31 178.5(5) . . . . ?
C36 N6 C32 C33 2.0(9) . . . . ?
C36 C35 C37 C38 -169.1(6) . . . . ?
C36 C35 C37 C42 12.3(10) . . . . ?
C36 C35 C34 C33 4.6(13) . . . . ?
C22 N4 C26 C25 0.5(9) . . . . ?
C22 C23 C24 C25 -0.5(11) . . . . ?
C22 C20 C19 C18 -177.9(9) . . . . ?
C48 N8 C52 C51 2.0(9) . . . . ?
C48 C46 C45 C44 177.6(5) . . . . ?
C48 C49 C50 C51 1.7(12) . . . . ?
C31 N5 C27 C28 0.6(9) . . . . ?
C31 C32 C33 C34 -175.4(8) . . . . ?
C31 C30 C29 C28 -1.0(12) . . . . ?
C39 C40 C41 C42 2.9(12) . . . . ?
C21 N3 C20 C22 179.6(5) . . . . ?
C21 N3 C20 C19 -1.1(10) . . . . ?
C21 C17 C18 C19 4.4(14) . . . . ?
C44 C43 C40 C39 144.1(6) . . . . ?
C44 C43 C40 C41 -34.4(9) . . . . ?
C32 N6 C36 C35 -1.4(8) . . . . ?
C32 C31 C30 C29 -179.4(7) . . . . ?
C11 C9 C8 C7 -176.8(9) . . . . ?
C26 N4 C22 C23 -0.8(9) . . . . ?
C26 N4 C22 C20 -178.0(5) . . . . ?
C26 C25 C24 C23 0.2(11) . . . . ?
C10 N2 C6 C5 -179.2(5) . . . . ?
C10 N2 C6 C7 2.8(10) . . . . ?
C10 C9 C8 C7 1.4(14) . . . . ?
C14 C17 C18 C19 -174.5(9) . . . . ?
C14 C15 C16 C11 -2.4(13) . . . . ?
C14 C13 C12 C11 5.2(17) . . . . ?
C45 C46 C48 N8 179.7(5) . . . . ?
C45 C46 C48 C49 -2.8(9) . . . . ?
C30 C31 C32 N6 -178.2(6) . . . . ?
C30 C31 C32 C33 -1.9(11) . . . . ?
C30 C29 C28 C27 2.1(11) . . . . ?
C17 C14 C15 C16 -179.3(7) . . . . ?
C17 C14 C13 C12 178.2(9) . . . . ?
C23 C22 C20 N3 -176.8(6) . . . . ?
C23 C22 C20 C19 3.9(12) . . . . ?
C5 N1 C1 C2 3.6(11) . . . . ?
C5 C6 C7 C8 179.8(9) . . . . ?
C20 N3 C21 C17 1.2(9) . . . . ?
C20 C22 C23 C24 177.8(7) . . . . ?
C20 C19 C18 C17 -4.5(16) . . . . ?
C6 N2 C10 C9 -1.1(9) . . . . ?
C6 C5 C4 C3 -178.4(7) . . . . ?
C9 C11 C16 C15 -180.0(8) . . . . ?
C9 C11 C12 C13 178.5(10) . . . . ?
C9 C8 C7 C6 0.2(16) . . . . ?
C27 N5 C31 C32 179.7(5) . . . . ?
C27 N5 C31 C30 0.6(9) . . . . ?
C38 C37 C42 C41 4.3(12) . . . . ?
C49 C50 C51 C52 -0.4(12) . . . . ?
C52 N8 C48 C46 177.0(5) . . . . ?
C52 N8 C48 C49 -0.6(8) . . . . ?
C3 C2 C1 N1 -1.7(12) . . . . ?
C42 C37 C38 C39 -2.2(11) . . . . ?
C34 C35 C37 C38 11.8(11) . . . . ?
C34 C35 C37 C42 -166.8(8) . . . . ?
C34 C35 C36 N6 -1.8(9) . . . . ?
C15 C14 C17 C21 -34.4(11) . . . . ?
C15 C14 C17 C18 144.5(9) . . . . ?
C15 C14 C13 C12 -5.0(14) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C4 C5 C6 N2 -175.1(6) . . . . ?
C4 C5 C6 C7 2.8(12) . . . . ?
C4 C3 C2 C1 -0.1(13) . . . . ?
C41 C40 C39 C38 -0.8(11) . . . . ?
C16 C11 C9 C10 173.2(7) . . . . ?
C16 C11 C9 C8 -8.7(12) . . . . ?
C16 C11 C12 C13 -3.7(16) . . . . ?
C1 N1 C5 C6 176.7(6) . . . . ?
C1 N1 C5 C4 -3.8(10) . . . . ?
C13 C14 C17 C21 142.4(8) . . . . ?
C13 C14 C17 C18 -38.7(12) . . . . ?
C13 C14 C15 C16 3.8(13) . . . . ?
C12 C11 C9 C10 -9.1(12) . . . . ?
C12 C11 C9 C8 169.0(10) . . . . ?
C12 C11 C16 C15 2.2(13) . . . . ?
C53 C54 C55 C56 9(2) . . . . ?
C54 C53 O1 C56 -32(2) . . . . ?
C54 C55 C56 O1 -27.1(19) . . . . ?
C55 C56 O1 C53 36.2(18) . . . . ?
O1 C53 C54 C55 16(2) . . . . ?
O2 C57 C58 C59 30.7 . . . . ?
C57 O2 C60 C59 -11.9 . . . . ?
C57 C58 C59 C60 -36.5 . . . . ?
C58 C59 C60 O2 30.6 . . . . ?
C60 O2 C57 C58 -12.2 . . . . ?

_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 -0.506 -0.994 -0.448 2906.3 565.5 '24 Acetonitrile'
2 -0.122 0.238 0.000 1236.6 328.8 '9 THF'
3 0.333 0.667 0.622 31.5 6.5 ?
4 0.667 0.333 0.378 31.5 6.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 2018448'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N4'
_chemical_formula_sum            'C30 H18 N4'
_chemical_formula_weight         434.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.112(2)
_cell_length_b                   12.500(3)
_cell_length_c                   15.599(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2166.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.611
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3421
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34421
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2235
_reflns_number_total             2677
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.069(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+0.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C10(H10), C7(H7), C4(H4), C2(H2), C3(H3), C1(H1)
2.b :
 C15(H15)
;
_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
N2 N 0.37052(8) 0.28538(9) 0.59695(6) 0.0181(2) Uani 1 1 d . . . . .
N1 N 0.43147(9) 0.19586(9) 0.81298(7) 0.0220(3) Uani 1 1 d . . . . .
C13 C 0.12124(9) 0.52722(9) 0.48491(7) 0.0159(3) Uani 1 1 d . . . . .
C6 C 0.35547(9) 0.27218(9) 0.68213(7) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.09294(9) 0.44544(10) 0.54364(7) 0.0151(3) Uani 1 1 d . . . . .
C12 C -0.02773(9) 0.41964(9) 0.55784(7) 0.0158(3) Uani 1 1 d . . . . .
H12 H -0.046963 0.364603 0.597538 0.019 Uiso 1 1 calc R U . . .
C8 C 0.17354(9) 0.37475(10) 0.68202(8) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.107045 0.405703 0.711169 0.021 Uiso 1 1 calc R U . . .
C9 C 0.18567(9) 0.38692(9) 0.59340(7) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.44494(9) 0.20408(9) 0.72729(7) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.24260(9) 0.56110(10) 0.46659(7) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.28653(9) 0.34060(10) 0.55440(8) 0.0176(3) Uani 1 1 d . . . . .
H10 H 0.295815 0.348894 0.494228 0.021 Uiso 1 1 calc R U . . .
C7 C 0.25912(9) 0.31728(9) 0.72692(7) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.252530 0.308602 0.787239 0.021 Uiso 1 1 calc R U . . .
C4 C 0.53530(10) 0.15053(10) 0.68242(8) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.542434 0.158000 0.622030 0.024 Uiso 1 1 calc R U . . .
C2 C 0.60183(11) 0.07736(11) 0.81585(9) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.654898 0.033952 0.848561 0.030 Uiso 1 1 calc R U . . .
C3 C 0.61475(10) 0.08596(10) 0.72795(8) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.676987 0.048320 0.699076 0.028 Uiso 1 1 calc R U . . .
C1 C 0.50922(11) 0.13383(11) 0.85515(8) 0.0258(3) Uani 1 1 d . . . . .
H1 H 0.500805 0.127898 0.915570 0.031 Uiso 1 1 calc R U . . .
C15 C 0.33983(10) 0.59397(11) 0.44670(8) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.417004 0.620062 0.430905 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C6 1.3493(15) . ?
N2 C10 1.3372(14) . ?
N1 C5 1.3489(16) . ?
N1 C1 1.3343(15) . ?
C13 C11 1.4083(17) . ?
C13 C12 1.4019(15) 5_566 ?
C13 C14 1.4422(14) . ?
C6 C5 1.4864(15) . ?
C6 C7 1.3973(15) . ?
C11 C12 1.3968(14) . ?
C11 C9 1.4829(15) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3973(17) . ?
C8 C7 1.3823(15) . ?
C9 C10 1.4005(15) . ?
C5 C4 1.3950(16) . ?
C14 C15 1.1968(17) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3911(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3828(19) . ?
C2 C1 1.3903(18) . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C15 H15 0.9500 . ?

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
C10 N2 C6 117.73(10) . . ?
C1 N1 C5 117.45(10) . . ?
C11 C13 C14 123.43(10) . . ?
C12 C13 C11 119.20(9) 5_566 . ?
C12 C13 C14 117.36(10) 5_566 . ?
N2 C6 C5 116.99(10) . . ?
N2 C6 C7 122.55(10) . . ?
C7 C6 C5 120.44(11) . . ?
C13 C11 C9 122.91(9) . . ?
C12 C11 C13 119.02(10) . . ?
C12 C11 C9 118.05(10) . . ?
C13 C12 H12 119.1 5_566 . ?
C11 C12 C13 121.78(11) . 5_566 ?
C11 C12 H12 119.1 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.44(10) . . ?
C8 C9 C11 120.30(10) . . ?
C8 C9 C10 117.51(10) . . ?
C10 C9 C11 122.19(10) . . ?
N1 C5 C6 116.04(10) . . ?
N1 C5 C4 122.71(10) . . ?
C4 C5 C6 121.23(11) . . ?
C15 C14 C13 175.12(13) . . ?
N2 C10 C9 123.81(11) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.91(10) . . ?
C8 C7 H7 120.5 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.62(11) . . ?
C3 C4 H4 120.7 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.33(11) . . ?
C1 C2 H2 120.8 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.04(11) . . ?
C2 C3 H3 120.5 . . ?
N1 C1 C2 123.84(12) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C14 C15 H15 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C6 C5 N1 177.09(10) . . . . ?
N2 C6 C5 C4 -4.27(16) . . . . ?
N2 C6 C7 C8 2.21(17) . . . . ?
N1 C5 C4 C3 0.03(18) . . . . ?
C13 C11 C12 C13 0.14(19) . . . 5_566 ?
C13 C11 C9 C8 130.43(12) . . . . ?
C13 C11 C9 C10 -50.64(16) . . . . ?
C6 N2 C10 C9 1.27(17) . . . . ?
C6 C5 C4 C3 -178.52(11) . . . . ?
C11 C9 C10 N2 -178.52(11) . . . . ?
C12 C13 C11 C12 -0.14(19) 5_566 . . . ?
C12 C13 C11 C9 -178.36(11) 5_566 . . . ?
C12 C11 C9 C8 -47.80(16) . . . . ?
C12 C11 C9 C10 131.12(12) . . . . ?
C8 C9 C10 N2 0.43(17) . . . . ?
C9 C11 C12 C13 178.45(11) . . . 5_566 ?
C9 C8 C7 C6 -0.39(17) . . . . ?
C5 N1 C1 C2 -0.4(2) . . . . ?
C5 C6 C7 C8 -176.08(10) . . . . ?
C5 C4 C3 C2 -0.23(19) . . . . ?
C14 C13 C11 C12 179.03(11) . . . . ?
C14 C13 C11 C9 0.81(18) . . . . ?
C10 N2 C6 C5 175.73(10) . . . . ?
C10 N2 C6 C7 -2.61(17) . . . . ?
C7 C6 C5 N1 -4.53(16) . . . . ?
C7 C6 C5 C4 174.10(11) . . . . ?
C7 C8 C9 C11 178.13(10) . . . . ?
C7 C8 C9 C10 -0.84(16) . . . . ?
C3 C2 C1 N1 0.2(2) . . . . ?
C1 N1 C5 C6 178.90(11) . . . . ?
C1 N1 C5 C4 0.29(18) . . . . ?
C1 C2 C3 C4 0.1(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_fe2l3
_database_code_depnum_ccdc_archive 'CCDC 2018447'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H54 Fe2 N12, 4[PF6]'
_chemical_formula_sum            'C90 H54 F24 Fe2 N12 P4'
_chemical_formula_weight         1995.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   13.4333(13)
_cell_length_b                   13.4333(13)
_cell_length_c                   27.740(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4335.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    73262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  28.281
_exptl_absorpt_correction_T_min  2.285
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            73262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3369
_reflns_number_total             3604
_reflns_special_details          
;

 A solvent mask was calculated and 554 electrons were found in a volume of 1390Å³ in 2 voids per unit cell. 
 This is consistent with the presence of 8[PF6] per Unit cell which account for 552 electrons per unit cell.
 However, these included in the chemical formula. 
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²+5.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.1880
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(5)
 0.49(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C8(H8), C12(H12), C2(H2), C7(H7), C4(H4), C3(H3)
3.b :
 C15(H15)
;
_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 0.666667 0.333333 0.45957(3) 0.0171(2) Uani 1 3 d S T P . .
N1 N 0.7672(3) 0.4707(3) 0.49781(12) 0.0208(7) Uani 1 1 d . . . . .
N2 N 0.6499(3) 0.4471(3) 0.42163(10) 0.0177(7) Uani 1 1 d . . . . .
C6 C 0.7074(4) 0.5563(4) 0.43753(15) 0.0227(8) Uani 1 1 d . . . . .
C1 C 0.8252(4) 0.4738(4) 0.53815(15) 0.0250(9) Uani 1 1 d . . . . .
H1 H 0.821645 0.405111 0.549055 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7738(4) 0.5704(4) 0.48215(14) 0.0248(9) Uani 1 1 d . . . . .
C11 C 0.5581(4) 0.4907(4) 0.29915(15) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.5945(4) 0.4280(4) 0.37851(12) 0.0199(8) Uani 1 1 d . . . . .
H10 H 0.551545 0.351311 0.366993 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6528(5) 0.6257(4) 0.36951(16) 0.0324(11) Uani 1 1 d . . . . .
H8 H 0.652128 0.686680 0.352453 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6308(4) 0.5667(4) 0.26444(15) 0.0251(9) Uani 1 1 d . . . . .
H12 H 0.697106 0.635867 0.274184 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5980(4) 0.5154(4) 0.35073(15) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.8898(5) 0.5748(5) 0.56416(17) 0.0343(11) Uani 1 1 d . . . . .
H2 H 0.927722 0.574336 0.592991 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6904(5) 0.6258(4) 0.18181(15) 0.0301(10) Uani 1 1 d . . . . .
C7 C 0.7091(5) 0.6463(4) 0.41374(16) 0.0345(12) Uani 1 1 d . . . . .
H7 H 0.747968 0.721448 0.427095 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6079(5) 0.5429(4) 0.21551(15) 0.0264(10) Uani 1 1 d . . . . .
C4 C 0.8398(5) 0.6729(4) 0.50614(17) 0.0360(11) Uani 1 1 d . . . . .
H4 H 0.845134 0.741723 0.494186 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8982(5) 0.6754(5) 0.54768(19) 0.0400(13) Uani 1 1 d . . . . .
H3 H 0.943399 0.745435 0.564559 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7617(6) 0.7000(5) 0.15799(18) 0.0395(13) Uani 1 1 d . . . . .
H15 H 0.819069 0.759804 0.138824 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.966(4) . ?
Fe1 N1 1.966(4) 2_655 ?
Fe1 N1 1.966(4) 3_665 ?
Fe1 N2 1.960(3) 3_665 ?
Fe1 N2 1.960(3) . ?
Fe1 N2 1.960(3) 2_655 ?
N1 C1 1.352(5) . ?
N1 C5 1.367(6) . ?
N2 C6 1.345(6) . ?
N2 C10 1.364(4) . ?
C6 C5 1.481(6) . ?
C6 C7 1.367(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(6) . ?
C5 C4 1.380(6) . ?
C11 C12 1.388(6) . ?
C11 C9 1.505(6) . ?
C11 C13 1.401(7) 10_665 ?
C10 H10 0.9500 . ?
C10 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C8 C7 1.395(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C14 C13 1.452(7) . ?
C14 C15 1.180(8) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(7) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?

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 N1 93.62(14) . 2_655 ?
N1 Fe1 N1 93.62(14) 3_665 2_655 ?
N1 Fe1 N1 93.62(14) 3_665 . ?
N2 Fe1 N1 91.52(14) 3_665 . ?
N2 Fe1 N1 81.39(14) 2_655 2_655 ?
N2 Fe1 N1 91.52(14) 2_655 3_665 ?
N2 Fe1 N1 81.39(14) . . ?
N2 Fe1 N1 91.52(14) . 2_655 ?
N2 Fe1 N1 81.39(14) 3_665 3_665 ?
N2 Fe1 N1 173.06(15) . 3_665 ?
N2 Fe1 N1 173.06(15) 3_665 2_655 ?
N2 Fe1 N1 173.06(14) 2_655 . ?
N2 Fe1 N2 93.86(13) 3_665 . ?
N2 Fe1 N2 93.86(13) 3_665 2_655 ?
N2 Fe1 N2 93.86(13) 2_655 . ?
C1 N1 Fe1 126.2(3) . . ?
C1 N1 C5 118.6(4) . . ?
C5 N1 Fe1 115.2(3) . . ?
C6 N2 Fe1 116.5(3) . . ?
C6 N2 C10 117.0(4) . . ?
C10 N2 Fe1 126.1(3) . . ?
N2 C6 C5 113.2(4) . . ?
N2 C6 C7 123.5(4) . . ?
C7 C6 C5 123.2(4) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(4) . . ?
C2 C1 H1 119.1 . . ?
N1 C5 C6 113.6(4) . . ?
N1 C5 C4 121.3(4) . . ?
C4 C5 C6 125.1(4) . . ?
C12 C11 C9 117.1(4) . . ?
C12 C11 C13 119.1(4) . 10_665 ?
C13 C11 C9 123.6(4) 10_665 . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 123.0(4) . . ?
C9 C10 H10 118.5 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C7 C8 H8 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C10 C9 C11 118.9(4) . . ?
C8 C9 C11 122.3(4) . . ?
C8 C9 C10 118.1(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C15 C14 C13 173.8(5) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C11 C13 C14 123.1(4) 10_665 . ?
C12 C13 C11 119.9(5) . 10_665 ?
C12 C13 C14 117.0(4) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C14 C15 H15 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -176.6(4) . . . . ?
Fe1 N1 C5 C6 -2.7(5) . . . . ?
Fe1 N1 C5 C4 178.9(4) . . . . ?
Fe1 N2 C6 C5 -0.5(5) . . . . ?
Fe1 N2 C6 C7 176.6(4) . . . . ?
Fe1 N2 C10 C9 -171.7(3) . . . . ?
N1 C1 C2 C3 -2.1(8) . . . . ?
N1 C5 C4 C3 -1.8(9) . . . . ?
N2 C6 C5 N1 2.1(6) . . . . ?
N2 C6 C5 C4 -179.6(5) . . . . ?
N2 C6 C7 C8 -3.0(9) . . . . ?
N2 C10 C9 C11 166.0(4) . . . . ?
N2 C10 C9 C8 -5.1(7) . . . . ?
C6 N2 C10 C9 1.7(6) . . . . ?
C6 C5 C4 C3 180.0(5) . . . . ?
C1 N1 C5 C6 179.6(4) . . . . ?
C1 N1 C5 C4 1.3(7) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C5 N1 C1 C2 0.7(7) . . . . ?
C5 C6 C7 C8 173.7(5) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C11 C12 C13 C11 1.0(6) . . . 10_665 ?
C11 C12 C13 C14 -178.3(4) . . . . ?
C10 N2 C6 C5 -174.5(4) . . . . ?
C10 N2 C6 C7 2.5(7) . . . . ?
C12 C11 C9 C10 -130.1(5) . . . . ?
C12 C11 C9 C8 40.6(7) . . . . ?
C9 C11 C12 C13 171.9(4) . . . . ?
C9 C8 C7 C6 -0.7(9) . . . . ?
C7 C6 C5 N1 -175.0(5) . . . . ?
C7 C6 C5 C4 3.3(8) . . . . ?
C7 C8 C9 C11 -166.3(5) . . . . ?
C7 C8 C9 C10 4.5(8) . . . . ?
C13 C11 C12 C13 -3.6(6) 10_665 . . . ?
C13 C11 C9 C10 45.1(7) 10_665 . . . ?
C13 C11 C9 C8 -144.1(5) 10_665 . . . ?

_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 -0.789 -0.973 -0.202 1323.7 554.4 '8 PF6'
2 0.333 0.667 0.750 33.4 0.0 ?
3 0.667 0.333 0.250 33.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(5)
2 0.49(5)
####################################################################### 
# 
# 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_boronicester
_database_code_depnum_ccdc_archive 'CCDC 2018449'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 B2 O4 Si2'
_chemical_formula_sum            'C28 H44 B2 O4 Si2'
_chemical_formula_weight         522.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.673(2)
_cell_length_b                   10.211(2)
_cell_length_c                   15.278(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.38(3)
_cell_angle_gamma                90
_cell_volume                     1560.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.220
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  25.220
_exptl_absorpt_correction_T_min  2.450
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15114
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.220
_diffrn_reflns_theta_max         25.220
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2504
_reflns_number_total             2749
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.146
_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)+(0.1154P)²+0.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C00E(H00A,H00B,
 H00C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
Si1 Si 1.07237(4) 0.11153(5) 0.68666(3) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.37915(11) 0.35084(12) 0.42377(8) 0.0284(4) Uani 1 1 d . . . . .
O1 O 0.18292(11) 0.23626(12) 0.39020(8) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.63843(16) 0.02302(17) 0.53779(11) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.40894(17) 0.10626(16) 0.46151(11) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.77855(17) 0.05549(17) 0.57948(11) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.27377(16) 0.45082(18) 0.40364(11) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.54786(17) 0.12551(17) 0.49952(11) 0.0264(4) Uani 1 1 d . . . . .
C13 C 0.10786(18) 0.36152(19) 0.24765(12) 0.0324(4) Uani 1 1 d . . . . .
H13A H 0.185746 0.338736 0.233208 0.049 Uiso 1 1 calc R U . . .
H13B H 0.074739 0.444974 0.220445 0.049 Uiso 1 1 calc R U . . .
H13C H 0.040142 0.296104 0.222792 0.049 Uiso 1 1 calc R U . . .
C9 C 0.14446(17) 0.36908(17) 0.35372(12) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.89402(18) 0.08737(18) 0.61723(12) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.28038(18) 0.5070(2) 0.49810(12) 0.0339(5) Uani 1 1 d . . . . .
H11A H 0.260006 0.439323 0.534669 0.051 Uiso 1 1 calc R U . . .
H11B H 0.216665 0.576777 0.488300 0.051 Uiso 1 1 calc R U . . .
H11C H 0.368605 0.540110 0.530532 0.051 Uiso 1 1 calc R U . . .
C12 C 0.30381(18) 0.55803(18) 0.34417(13) 0.0329(4) Uani 1 1 d . . . . .
H12A H 0.386545 0.600157 0.379134 0.049 Uiso 1 1 calc R U . . .
H12B H 0.232930 0.621402 0.327374 0.049 Uiso 1 1 calc R U . . .
H12C H 0.310842 0.519982 0.288613 0.049 Uiso 1 1 calc R U . . .
C00E C 0.02176(17) 0.41015(19) 0.37726(13) 0.0316(4) Uani 1 1 d . . . . .
H00A H -0.053025 0.356223 0.343249 0.047 Uiso 1 1 calc R U . . .
H00B H 0.001080 0.500193 0.360257 0.047 Uiso 1 1 calc R U . . .
H00C H 0.040373 0.399775 0.443041 0.047 Uiso 1 1 calc R U . . .
C2 C 1.08258(18) 0.2260(2) 0.78414(12) 0.0352(5) Uani 1 1 d . . . . .
H2A H 1.049418 0.310500 0.759065 0.053 Uiso 1 1 calc R U . . .
H2B H 1.173928 0.233908 0.824846 0.053 Uiso 1 1 calc R U . . .
H2C H 1.029630 0.192564 0.818654 0.053 Uiso 1 1 calc R U . . .
C3 C 1.1598(2) 0.1785(2) 0.60988(13) 0.0431(5) Uani 1 1 d . . . . .
H3A H 1.146393 0.120760 0.557807 0.065 Uiso 1 1 calc R U . . .
H3B H 1.253697 0.185743 0.644772 0.065 Uiso 1 1 calc R U . . .
H3C H 1.124393 0.263409 0.587550 0.065 Uiso 1 1 calc R U . . .
B1 B 0.31989(18) 0.23147(19) 0.42350(13) 0.0261(4) Uani 1 1 d . . . . .
C1 C 1.13926(19) -0.0525(2) 0.73383(16) 0.0441(5) Uani 1 1 d . . . . .
H1A H 1.090646 -0.085561 0.771459 0.066 Uiso 1 1 calc R U . . .
H1B H 1.232154 -0.044737 0.771288 0.066 Uiso 1 1 calc R U . . .
H1C H 1.129439 -0.111644 0.683023 0.066 Uiso 1 1 calc R U . . .
H7 H 0.582(2) 0.211(2) 0.5013(13) 0.030(5) Uiso 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
Si1 C4 1.8448(19) . ?
Si1 C2 1.8666(19) . ?
Si1 C3 1.8647(18) . ?
Si1 C1 1.864(2) . ?
O2 C10 1.470(2) . ?
O2 B1 1.373(2) . ?
O1 C9 1.469(2) . ?
O1 B1 1.371(2) . ?
C6 C8 1.415(2) 3_656 ?
C6 C5 1.445(2) . ?
C6 C7 1.406(3) . ?
C8 C7 1.405(2) . ?
C8 B1 1.578(3) . ?
C5 C4 1.209(3) . ?
C10 C9 1.565(3) . ?
C10 C11 1.532(2) . ?
C10 C12 1.526(2) . ?
C7 H7 0.94(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C9 1.531(2) . ?
C9 C00E 1.532(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C00E H00A 0.9600 . ?
C00E H00B 0.9600 . ?
C00E H00C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si1 C2 107.73(8) . . ?
C4 Si1 C3 109.24(9) . . ?
C4 Si1 C1 106.36(9) . . ?
C3 Si1 C2 111.68(9) . . ?
C1 Si1 C2 110.25(10) . . ?
C1 Si1 C3 111.36(10) . . ?
B1 O2 C10 107.33(13) . . ?
B1 O1 C9 107.13(13) . . ?
C8 C6 C5 121.89(16) 3_656 . ?
C7 C6 C8 120.11(15) . 3_656 ?
C7 C6 C5 117.94(16) . . ?
C6 C8 B1 125.99(15) 3_656 . ?
C7 C8 C6 117.11(16) . 3_656 ?
C7 C8 B1 116.89(15) . . ?
C4 C5 C6 176.60(18) . . ?
O2 C10 C9 102.25(14) . . ?
O2 C10 C11 106.39(14) . . ?
O2 C10 C12 108.58(13) . . ?
C11 C10 C9 113.72(14) . . ?
C12 C10 C9 115.13(14) . . ?
C12 C10 C11 109.99(15) . . ?
C6 C7 H7 118.5(12) . . ?
C8 C7 C6 122.78(16) . . ?
C8 C7 H7 118.7(12) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
O1 C9 C10 102.99(13) . . ?
O1 C9 C13 106.83(14) . . ?
O1 C9 C00E 108.20(13) . . ?
C13 C9 C10 113.54(14) . . ?
C13 C9 C00E 109.78(15) . . ?
C00E C9 C10 114.85(14) . . ?
C5 C4 Si1 170.53(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C00E H00A 109.5 . . ?
C9 C00E H00B 109.5 . . ?
C9 C00E H00C 109.5 . . ?
H00A C00E H00B 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 B1 C8 120.03(15) . . ?
O1 B1 O2 113.59(15) . . ?
O1 B1 C8 126.37(16) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C10 C9 O1 25.37(14) . . . . ?
O2 C10 C9 C13 -89.76(16) . . . . ?
O2 C10 C9 C00E 142.76(14) . . . . ?
C6 C8 C7 C6 -0.5(3) 3_656 . . . ?
C6 C8 B1 O2 -177.54(15) 3_656 . . . ?
C6 C8 B1 O1 4.0(3) 3_656 . . . ?
C8 C6 C7 C8 0.5(3) 3_656 . . . ?
C5 C6 C7 C8 -176.71(14) . . . . ?
C10 O2 B1 O1 10.33(18) . . . . ?
C10 O2 B1 C8 -168.33(13) . . . . ?
C7 C8 B1 O2 3.6(2) . . . . ?
C7 C8 B1 O1 -174.88(15) . . . . ?
C9 O1 B1 O2 7.27(18) . . . . ?
C9 O1 B1 C8 -174.17(15) . . . . ?
C11 C10 C9 O1 -88.89(16) . . . . ?
C11 C10 C9 C13 155.98(15) . . . . ?
C11 C10 C9 C00E 28.5(2) . . . . ?
C12 C10 C9 O1 142.89(14) . . . . ?
C12 C10 C9 C13 27.8(2) . . . . ?
C12 C10 C9 C00E -99.72(17) . . . . ?
B1 O2 C10 C9 -21.93(15) . . . . ?
B1 O2 C10 C11 97.61(15) . . . . ?
B1 O2 C10 C12 -144.04(15) . . . . ?
B1 O1 C9 C10 -20.32(15) . . . . ?
B1 O1 C9 C13 99.55(15) . . . . ?
B1 O1 C9 C00E -142.31(14) . . . . ?
B1 C8 C7 C6 178.49(14) . . . . ?

_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_bpy-pro
_database_code_depnum_ccdc_archive 'CCDC 2018450'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 N4 Si2'
_chemical_formula_sum            'C36 H34 N4 Si2'
_chemical_formula_weight         578.85
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.3560(15)
_cell_length_b                   15.326(3)
_cell_length_c                   14.709(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.74(3)
_cell_angle_gamma                90
_cell_volume                     1634.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      1.934
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  28.278
_exptl_absorpt_correction_T_min  1.934
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26585
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Dectris Eiger 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3506
_reflns_number_total             3917
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+0.8462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C4(H4), C7(H7), C8(H8), C3(H3), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
Si1 Si 0.74772(6) 0.37100(3) 0.12113(3) 0.02347(15) Uani 1 1 d . . . . .
N1 N 0.26860(16) 0.81327(8) 0.66285(9) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.74453(15) 0.76937(8) 0.64589(8) 0.0168(2) Uani 1 1 d . . . . .
C9 C 0.77370(18) 0.63125(9) 0.57025(9) 0.0145(3) Uani 1 1 d . . . . .
C13 C 0.94133(18) 0.46532(9) 0.41121(9) 0.0144(3) Uani 1 1 d . . . . .
C11 C 0.89219(17) 0.56516(9) 0.53528(9) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.83777(18) 0.52964(9) 0.44752(9) 0.0154(3) Uani 1 1 d . . . . .
H12 H 0.726652 0.549677 0.410991 0.018 Uiso 1 1 calc R U . . .
C6 C 0.56156(18) 0.75616(9) 0.63738(9) 0.0148(3) Uani 1 1 d . . . . .
C5 C 0.45239(18) 0.82566(9) 0.67430(9) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.87886(18) 0.43436(9) 0.31891(9) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.84637(18) 0.70833(9) 0.61335(9) 0.0168(3) Uani 1 1 d . . . . .
H10 H 0.975579 0.717691 0.619783 0.020 Uiso 1 1 calc R U . . .
C15 C 0.82513(19) 0.40930(10) 0.24108(9) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.53872(19) 0.89976(10) 0.71714(9) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.668822 0.906322 0.724654 0.022 Uiso 1 1 calc R U . . .
C7 C 0.47527(18) 0.68221(9) 0.59447(10) 0.0171(3) Uani 1 1 d . . . . .
H7 H 0.345610 0.674782 0.588735 0.021 Uiso 1 1 calc R U . . .
C8 C 0.58292(19) 0.61968(9) 0.56030(9) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.526900 0.569184 0.530253 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4304(2) 0.96353(10) 0.74847(10) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.485407 1.014727 0.777430 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2411(2) 0.95166(10) 0.73702(11) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.164192 0.994288 0.758079 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1665(2) 0.87578(10) 0.69391(11) 0.0231(3) Uani 1 1 d . . . . .
H1 H 0.036696 0.867769 0.686038 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5074(3) 0.32962(14) 0.11278(12) 0.0346(4) Uani 1 1 d . . . . .
H18A H 0.506570 0.278928 0.153324 0.052 Uiso 1 1 calc R U . . .
H18B H 0.460106 0.312524 0.048955 0.052 Uiso 1 1 calc R U . . .
H18C H 0.429061 0.375618 0.131658 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7579(3) 0.46686(13) 0.04434(11) 0.0348(4) Uani 1 1 d . . . . .
H16A H 0.674993 0.512564 0.059742 0.052 Uiso 1 1 calc R U . . .
H16B H 0.719582 0.449137 -0.020071 0.052 Uiso 1 1 calc R U . . .
H16C H 0.884359 0.489310 0.052941 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9103(3) 0.28398(15) 0.09754(13) 0.0418(5) Uani 1 1 d . . . . .
H17A H 1.036674 0.306622 0.109314 0.063 Uiso 1 1 calc R U . . .
H17B H 0.878974 0.265614 0.032961 0.063 Uiso 1 1 calc R U . . .
H17C H 0.900704 0.233926 0.137914 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C15 1.8551(15) . ?
Si1 C18 1.8626(19) . ?
Si1 C16 1.862(2) . ?
Si1 C17 1.863(2) . ?
N1 C5 1.3473(17) . ?
N1 C1 1.3442(19) . ?
N2 C6 1.3458(17) . ?
N2 C10 1.3368(17) . ?
C9 C11 1.4839(18) . ?
C9 C10 1.4029(19) . ?
C9 C8 1.3975(18) . ?
C13 C11 1.4182(18) 3_766 ?
C13 C12 1.4053(18) . ?
C13 C14 1.4382(18) . ?
C11 C12 1.3957(18) . ?
C12 H12 0.9500 . ?
C6 C5 1.4907(19) . ?
C6 C7 1.3965(19) . ?
C5 C4 1.3980(19) . ?
C14 C15 1.209(2) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3880(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3902(19) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.386(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(2) . ?
C1 H1 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C15 Si1 C18 107.80(7) . . ?
C15 Si1 C16 106.85(8) . . ?
C15 Si1 C17 107.48(8) . . ?
C18 Si1 C17 112.08(10) . . ?
C16 Si1 C18 111.32(9) . . ?
C16 Si1 C17 111.03(10) . . ?
C1 N1 C5 117.63(13) . . ?
C10 N2 C6 118.27(12) . . ?
C10 C9 C11 122.02(12) . . ?
C8 C9 C11 121.03(12) . . ?
C8 C9 C10 116.95(12) . . ?
C11 C13 C14 121.55(12) 3_766 . ?
C12 C13 C11 119.53(11) . 3_766 ?
C12 C13 C14 118.88(12) . . ?
C13 C11 C9 122.35(11) 3_766 . ?
C12 C11 C9 119.57(12) . . ?
C12 C11 C13 118.06(12) . 3_766 ?
C13 C12 H12 118.8 . . ?
C11 C12 C13 122.41(12) . . ?
C11 C12 H12 118.8 . . ?
N2 C6 C5 116.77(12) . . ?
N2 C6 C7 122.35(12) . . ?
C7 C6 C5 120.86(12) . . ?
N1 C5 C6 116.41(12) . . ?
N1 C5 C4 122.72(13) . . ?
C4 C5 C6 120.87(12) . . ?
C15 C14 C13 179.18(16) . . ?
N2 C10 C9 123.87(12) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C14 C15 Si1 178.79(13) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.63(13) . . ?
C3 C4 H4 120.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.66(12) . . ?
C8 C7 H7 120.7 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.87(13) . . ?
C7 C8 H8 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.24(14) . . ?
C2 C3 H3 120.4 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.41(14) . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 123.37(14) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C4 C3 -0.6(2) . . . . ?
N2 C6 C5 N1 177.93(12) . . . . ?
N2 C6 C5 C4 -1.24(19) . . . . ?
N2 C6 C7 C8 0.7(2) . . . . ?
C9 C11 C12 C13 -178.43(12) . . . . ?
C13 C11 C12 C13 0.2(2) 3_766 . . . ?
C11 C9 C10 N2 -179.89(13) . . . . ?
C11 C9 C8 C7 179.39(12) . . . . ?
C11 C13 C12 C11 -0.2(2) 3_766 . . . ?
C6 N2 C10 C9 0.4(2) . . . . ?
C6 C5 C4 C3 178.55(13) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C5 N1 C1 C2 -0.2(2) . . . . ?
C5 C6 C7 C8 179.32(12) . . . . ?
C5 C4 C3 C2 0.5(2) . . . . ?
C14 C13 C12 C11 -177.84(13) . . . . ?
C10 N2 C6 C5 -179.90(12) . . . . ?
C10 N2 C6 C7 -1.2(2) . . . . ?
C10 C9 C11 C13 47.44(19) . . . 3_766 ?
C10 C9 C11 C12 -134.02(14) . . . . ?
C10 C9 C8 C7 -1.5(2) . . . . ?
C4 C3 C2 C1 -0.2(2) . . . . ?
C7 C6 C5 N1 -0.74(19) . . . . ?
C7 C6 C5 C4 -179.91(13) . . . . ?
C8 C9 C11 C13 -133.48(14) . . . 3_766 ?
C8 C9 C11 C12 45.06(19) . . . . ?
C8 C9 C10 N2 1.0(2) . . . . ?
C3 C2 C1 N1 0.1(2) . . . . ?
C1 N1 C5 C6 -178.74(13) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

