#------------------------------------------------------------------------------
#$Date: 2022-06-14 01:57:53 +0300 (Tue, 14 Jun 2022) $
#$Revision: 276011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710480.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710480
loop_
_publ_author_name
'Gradiski, Matthew Viktor'
'Rennie, Benjamin E.'
'Lough, Alan'
'Morris, Robert H.'
_publ_section_title
;
 Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation
 State Dictates Geometry While Coordination Environment Dictates N-H
 Acidity and Bond Strength
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01556K
_journal_year                    2022
_chemical_formula_moiety
'2(C32 H12 B F24), C46 H42 Fe N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C112 H70 B2 Cl4 F48 Fe N4 P2'
_chemical_formula_weight         2664.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     diff
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6141(4)
_cell_length_b                   18.3139(6)
_cell_length_c                   24.3958(8)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.26
_cell_measurement_theta_min      3.02
_cell_volume                     5612.4(3)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            161070
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.179
_diffrn_reflns_theta_max         66.179
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'Incoatec I\mS with multi-layer optics'
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0492
_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)+(0.0579P)²+7.2211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8745
_reflns_number_total             9636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01556k2.cif
_cod_data_source_block           d2079_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710480
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.428
_shelx_estimated_absorpt_t_max   0.822
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'
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 0.500000 0.500000 0.500000 0.02054(13) Uani 1 2 d S . P . .
P1 P 0.37344(5) 0.43495(3) 0.54421(2) 0.02561(15) Uani 1 1 d . . . . .
N1 N 0.37153(16) 0.55282(12) 0.46062(9) 0.0295(5) Uani 1 1 d . . . . .
H1N H 0.380(2) 0.6041(18) 0.4576(12) 0.035 Uiso 1 1 d . U . . .
N2 N 0.48155(16) 0.43394(11) 0.43622(8) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.2526(2) 0.47086(15) 0.50621(11) 0.0332(6) Uani 1 1 d . . . . .
H1A H 0.234225 0.440902 0.472915 0.040 Uiso 1 1 calc R U . . .
H1B H 0.192483 0.468425 0.529560 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2707(2) 0.54873(16) 0.48987(12) 0.0370(6) Uani 1 1 d . . . . .
H2A H 0.277663 0.580195 0.523002 0.044 Uiso 1 1 calc R U . . .
H2B H 0.209400 0.566286 0.465179 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3536(2) 0.52356(15) 0.40510(11) 0.0334(6) Uani 1 1 d . . . . .
C4 C 0.2855(2) 0.55455(19) 0.36459(13) 0.0477(8) Uani 1 1 d . . . . .
H4A H 0.247522 0.597824 0.371665 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2728(3) 0.5213(2) 0.31240(13) 0.0567(9) Uani 1 1 d . . . . .
H5A H 0.226376 0.543106 0.284201 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3241(3) 0.4597(2) 0.30131(12) 0.0529(9) Uani 1 1 d . . . . .
H6A H 0.312117 0.437976 0.265937 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3962(2) 0.42677(17) 0.34208(11) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.4560(3) 0.36350(18) 0.33354(12) 0.0495(8) Uani 1 1 d . . . . .
H8A H 0.450261 0.340128 0.298632 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5223(3) 0.33614(16) 0.37583(12) 0.0444(7) Uani 1 1 d . . . . .
H9A H 0.561369 0.292591 0.371142 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5320(2) 0.37298(15) 0.42615(12) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.578083 0.352713 0.455166 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4104(2) 0.46039(15) 0.39444(10) 0.0315(6) Uani 1 1 d . . . . .
C12 C 0.3635(2) 0.45664(15) 0.61651(11) 0.0338(6) Uani 1 1 d . . . . .
C13 C 0.2872(3) 0.50441(17) 0.63329(13) 0.0477(8) Uani 1 1 d . . . . .
H13A H 0.236079 0.525240 0.606843 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2856(4) 0.5218(2) 0.68880(16) 0.0678(11) Uani 1 1 d . . . . .
H14A H 0.233835 0.554938 0.700099 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3587(4) 0.4912(2) 0.72722(15) 0.0748(14) Uani 1 1 d . . . . .
H15A H 0.356507 0.502730 0.765066 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4347(3) 0.4443(2) 0.71154(13) 0.0596(10) Uani 1 1 d . . . . .
H16A H 0.484889 0.423324 0.738415 0.071 Uiso 1 1 calc R U . . .
C17 C 0.4384(3) 0.42731(17) 0.65612(11) 0.0427(7) Uani 1 1 d . . . . .
H17A H 0.492202 0.395573 0.645198 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3543(2) 0.33571(14) 0.53965(10) 0.0304(5) Uani 1 1 d . . . . .
C19 C 0.3514(3) 0.29090(16) 0.58553(12) 0.0419(7) Uani 1 1 d . . . . .
H19A H 0.357758 0.311833 0.621307 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3392(3) 0.21585(17) 0.57955(13) 0.0531(8) Uani 1 1 d . . . . .
H20A H 0.338137 0.185795 0.611234 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3286(3) 0.18479(17) 0.52796(14) 0.0523(8) Uani 1 1 d . . . . .
H21A H 0.320962 0.133390 0.524095 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3291(3) 0.22835(17) 0.48197(13) 0.0461(7) Uani 1 1 d . . . . .
H22A H 0.320530 0.207149 0.446298 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3420(2) 0.30314(15) 0.48782(11) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.342544 0.332795 0.455893 0.045 Uiso 1 1 calc R U . . .
F1 F -0.4068(3) 0.9757(3) 0.3497(3) 0.094(2) Uani 0.626(7) 1 d . U P A 1
F1A F -0.3687(5) 0.9723(4) 0.4016(4) 0.071(3) Uani 0.374(7) 1 d . U P A 2
F2 F -0.3473(3) 1.0287(6) 0.42220(16) 0.099(2) Uani 0.626(7) 1 d . U P A 1
F2A F -0.3673(7) 1.0846(5) 0.4069(5) 0.093(3) Uani 0.374(7) 1 d . U P A 2
F3 F -0.4099(4) 1.0888(3) 0.3539(3) 0.0855(19) Uani 0.626(7) 1 d . U P A 1
F3A F -0.4270(5) 1.0343(9) 0.3352(3) 0.097(3) Uani 0.374(7) 1 d . U P A 2
F4 F 0.03520(19) 1.16615(13) 0.28352(18) 0.1373(16) Uani 1 1 d . . . . .
F5 F -0.1081(3) 1.16935(12) 0.22991(9) 0.0978(10) Uani 1 1 d . . . . .
F6 F -0.0965(2) 1.22509(9) 0.30518(9) 0.0696(6) Uani 1 1 d . . . . .
F7 F 0.3386(4) 1.06510(16) 0.40380(12) 0.1438(17) Uani 1 1 d . . . . .
F8 F 0.43124(18) 0.97884(19) 0.44006(13) 0.1149(12) Uani 1 1 d . . . . .
F9 F 0.28507(18) 1.00309(15) 0.46749(9) 0.0812(8) Uani 1 1 d . . . . .
F10 F 0.3381(2) 0.72693(12) 0.30723(11) 0.0916(9) Uani 1 1 d . . . . .
F11 F 0.45552(16) 0.80664(16) 0.29435(11) 0.0920(9) Uani 1 1 d . . . . .
F12 F 0.32524(18) 0.79079(13) 0.23509(8) 0.0692(6) Uani 1 1 d . . . . .
F13 F -0.1054(4) 0.9123(3) 0.54108(13) 0.1022(18) Uani 0.828(6) 1 d . U P B 1
F13A F -0.1155(17) 0.8465(13) 0.5655(6) 0.087(5) Uani 0.172(6) 1 d . U P B 2
F14 F -0.0381(6) 0.81747(18) 0.58047(11) 0.0944(16) Uani 0.828(6) 1 d . U P B 1
F14A F 0.0448(18) 0.8391(13) 0.5742(6) 0.092(5) Uani 0.172(6) 1 d . U P B 2
F15 F 0.0599(3) 0.8998(2) 0.55227(11) 0.0767(11) Uani 0.828(6) 1 d . U P B 1
F15A F -0.029(2) 0.9324(8) 0.5423(5) 0.070(4) Uani 0.172(6) 1 d . U P B 2
F16 F -0.10725(14) 0.61279(9) 0.39823(8) 0.0543(5) Uani 1 1 d . . . . .
F17 F 0.00160(16) 0.60367(9) 0.47025(7) 0.0523(5) Uani 1 1 d . . . . .
F18 F 0.05991(14) 0.61927(9) 0.39158(7) 0.0490(4) Uani 1 1 d . . . . .
F19 F -0.24113(16) 0.65771(10) 0.24097(13) 0.0873(8) Uani 1 1 d . . . . .
F20 F -0.33328(17) 0.70851(13) 0.17368(9) 0.0714(6) Uani 1 1 d . . . . .
F21 F -0.35635(14) 0.73770(10) 0.25637(8) 0.0557(5) Uani 1 1 d . . . . .
F22 F -0.0462(3) 0.95550(10) 0.11950(8) 0.0952(10) Uani 1 1 d . . . . .
F23 F 0.05281(15) 0.86171(14) 0.11476(8) 0.0709(6) Uani 1 1 d . . . . .
F24 F -0.10466(15) 0.86107(12) 0.07698(6) 0.0578(5) Uani 1 1 d . . . . .
C31 C -0.07826(19) 0.96925(13) 0.33476(9) 0.0238(5) Uani 1 1 d . . . . .
C32 C -0.1799(2) 0.97132(14) 0.35361(10) 0.0276(5) Uani 1 1 d . . . . .
H32A H -0.206848 0.928405 0.369238 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2425(2) 1.03359(14) 0.35032(10) 0.0305(5) Uani 1 1 d . . . . .
C34 C -0.2067(2) 1.09730(14) 0.32773(10) 0.0317(6) Uani 1 1 d . . . . .
H34A H -0.249305 1.140138 0.325367 0.038 Uiso 1 1 calc R U . . .
C35 C -0.1067(2) 1.09656(13) 0.30872(10) 0.0303(5) Uani 1 1 d . . . . .
C36 C -0.0439(2) 1.03403(13) 0.31213(10) 0.0267(5) Uani 1 1 d . . . . .
H36A H 0.024353 1.035498 0.298632 0.032 Uiso 1 1 calc R U . . .
C37 C -0.3507(2) 1.03180(17) 0.37083(12) 0.0421(7) Uani 1 1 d . . . . .
C38 C -0.0684(3) 1.16361(16) 0.28216(14) 0.0477(8) Uani 1 1 d . . . . .
C41 C 0.11548(19) 0.90028(13) 0.33358(9) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.1706(2) 0.94896(14) 0.37057(10) 0.0286(5) Uani 1 1 d . . . . .
H42A H 0.131194 0.983935 0.389084 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2806(2) 0.94764(15) 0.38095(10) 0.0329(6) Uani 1 1 d . . . . .
C44 C 0.3416(2) 0.89773(15) 0.35451(11) 0.0340(6) Uani 1 1 d . . . . .
H44A H 0.416806 0.896450 0.361795 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2892(2) 0.84987(14) 0.31717(10) 0.0312(6) Uani 1 1 d . . . . .
C46 C 0.1788(2) 0.85138(13) 0.30704(10) 0.0273(5) Uani 1 1 d . . . . .
H46A H 0.145267 0.817981 0.281174 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3342(2) 0.9993(2) 0.42180(14) 0.0525(9) Uani 1 1 d . . . . .
C48 C 0.3516(2) 0.79410(17) 0.28894(13) 0.0446(7) Uani 1 1 d . . . . .
C51 C -0.02744(18) 0.84032(13) 0.38556(9) 0.0237(5) Uani 1 1 d . . . . .
C52 C -0.03225(19) 0.87035(14) 0.43805(10) 0.0279(5) Uani 1 1 d . . . . .
H52A H -0.036590 0.921870 0.441806 0.033 Uiso 1 1 calc R U . . .
C53 C -0.0308(2) 0.82699(15) 0.48470(10) 0.0312(6) Uani 1 1 d . . . . .
C54 C -0.0264(2) 0.75144(14) 0.48125(10) 0.0312(6) Uani 1 1 d . . . . .
H54A H -0.027061 0.721782 0.513164 0.037 Uiso 1 1 calc R U . . .
C55 C -0.02096(18) 0.72081(13) 0.42977(10) 0.0262(5) Uani 1 1 d . . . . .
C56 C -0.02024(18) 0.76449(13) 0.38292(9) 0.0245(5) Uani 1 1 d . . . . .
H56A H -0.014673 0.741885 0.348254 0.029 Uiso 1 1 calc R U . . .
C57 C -0.0301(3) 0.86311(18) 0.53982(11) 0.0449(7) Uani 1 1 d . . . . .
C58 C -0.0168(2) 0.64023(14) 0.42273(11) 0.0324(6) Uani 1 1 d . . . . .
C61 C -0.06686(19) 0.85586(12) 0.27430(10) 0.0249(5) Uani 1 1 d . . . . .
C62 C -0.15069(19) 0.80552(13) 0.27133(10) 0.0275(5) Uani 1 1 d . . . . .
H62A H -0.176091 0.788665 0.304560 0.033 Uiso 1 1 calc R U . . .
C63 C -0.1981(2) 0.77932(14) 0.22162(11) 0.0322(6) Uani 1 1 d . . . . .
C64 C -0.1651(2) 0.80355(14) 0.17192(11) 0.0336(6) Uani 1 1 d . . . . .
H64A H -0.196877 0.785478 0.137791 0.040 Uiso 1 1 calc R U . . .
C65 C -0.0844(2) 0.85493(14) 0.17388(10) 0.0301(5) Uani 1 1 d . . . . .
C66 C -0.0358(2) 0.88016(13) 0.22375(9) 0.0262(5) Uani 1 1 d . . . . .
H66A H 0.020051 0.914908 0.223518 0.031 Uiso 1 1 calc R U . . .
C67 C -0.2815(2) 0.72085(16) 0.22298(14) 0.0437(7) Uani 1 1 d . . . . .
C68 C -0.0458(2) 0.88319(15) 0.12211(11) 0.0391(6) Uani 1 1 d . . . . .
B1 B -0.0144(2) 0.89191(14) 0.33174(11) 0.0240(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3733(3) 0.7535(4) 0.4541(3) 0.0720(16) Uani 0.44(3) 1 d . . P C 1
C1S C 0.2653(4) 0.7963(3) 0.4867(2) 0.0898(15) Uani 0.44(3) 1 d . . P C 1
H1SA H 0.284769 0.847444 0.496070 0.108 Uiso 0.44(3) 1 calc R U P C 1
H1SB H 0.200658 0.797054 0.460503 0.108 Uiso 0.44(3) 1 calc R U P C 1
Cl1A Cl 0.334(2) 0.7450(5) 0.4464(4) 0.132(4) Uani 0.56(3) 1 d . . P C 2
C1SA C 0.2653(4) 0.7963(3) 0.4867(2) 0.0898(15) Uani 0.56(3) 1 d . . P C 2
H1SC H 0.197651 0.811375 0.466109 0.108 Uiso 0.56(3) 1 calc R U P C 2
H1SD H 0.306558 0.840969 0.497040 0.108 Uiso 0.56(3) 1 calc R U P C 2
Cl2 Cl 0.23711(9) 0.75007(6) 0.54681(5) 0.0828(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 180.0 3_666 . ?
N2 Fe1 N1 83.56(9) 3_666 3_666 ?
N2 Fe1 N1 96.44(9) . 3_666 ?
N2 Fe1 N1 96.44(9) 3_666 . ?
N2 Fe1 N1 83.56(9) . . ?
N1 Fe1 N1 180.00(7) 3_666 . ?
N2 Fe1 P1 90.85(6) 3_666 3_666 ?
N2 Fe1 P1 89.15(6) . 3_666 ?
N1 Fe1 P1 84.99(6) 3_666 3_666 ?
N1 Fe1 P1 95.01(6) . 3_666 ?
N2 Fe1 P1 89.15(6) 3_666 . ?
N2 Fe1 P1 90.85(6) . . ?
N1 Fe1 P1 95.01(6) 3_666 . ?
N1 Fe1 P1 84.99(6) . . ?
P1 Fe1 P1 180.00(2) 3_666 . ?
C12 P1 C1 106.51(13) . . ?
C12 P1 C18 104.71(12) . . ?
C1 P1 C18 103.05(12) . . ?
C12 P1 Fe1 116.48(8) . . ?
C1 P1 Fe1 98.95(9) . . ?
C18 P1 Fe1 124.71(9) . . ?
C3 N1 C2 110.8(2) . . ?
C3 N1 Fe1 108.17(16) . . ?
C2 N1 Fe1 114.66(16) . . ?
C3 N1 H1N 107.5(17) . . ?
C2 N1 H1N 100.7(18) . . ?
Fe1 N1 H1N 114.8(18) . . ?
C10 N2 C11 116.8(2) . . ?
C10 N2 Fe1 130.04(19) . . ?
C11 N2 Fe1 112.93(17) . . ?
C2 C1 P1 109.56(17) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 N1 109.0(2) . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C11 120.4(3) . . ?
C4 C3 N1 123.5(3) . . ?
C11 C3 N1 116.1(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C8 C7 C11 117.8(3) . . ?
C8 C7 C6 124.3(3) . . ?
C11 C7 C6 117.9(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 124.6(3) . . ?
N2 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N2 C11 C3 117.5(2) . . ?
N2 C11 C7 122.2(3) . . ?
C3 C11 C7 120.2(2) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 P1 122.2(2) . . ?
C17 C12 P1 119.0(2) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C12 120.4(3) . . ?
C16 C17 H17A 119.8 . . ?
C12 C17 H17A 119.8 . . ?
C19 C18 C23 117.9(2) . . ?
C19 C18 P1 123.3(2) . . ?
C23 C18 P1 118.8(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
C36 C31 C32 115.7(2) . . ?
C36 C31 B1 123.2(2) . . ?
C32 C31 B1 120.5(2) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C34 C33 C32 120.8(2) . . ?
C34 C33 C37 119.5(2) . . ?
C32 C33 C37 119.7(2) . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 H34A 121.1 . . ?
C33 C34 H34A 121.1 . . ?
C34 C35 C36 121.3(2) . . ?
C34 C35 C38 118.7(2) . . ?
C36 C35 C38 119.9(2) . . ?
C35 C36 C31 121.9(2) . . ?
C35 C36 H36A 119.0 . . ?
C31 C36 H36A 119.0 . . ?
F2 C37 F1 108.8(5) . . ?
F2 C37 F3 108.3(5) . . ?
F1 C37 F3 102.9(4) . . ?
F3A C37 F2A 106.1(8) . . ?
F3A C37 F1A 105.1(7) . . ?
F2A C37 F1A 100.0(6) . . ?
F3A C37 C33 116.0(4) . . ?
F2 C37 C33 112.8(3) . . ?
F1 C37 C33 111.0(3) . . ?
F3 C37 C33 112.5(3) . . ?
F2A C37 C33 114.0(4) . . ?
F1A C37 C33 114.0(3) . . ?
F4 C38 F6 105.4(3) . . ?
F4 C38 F5 108.1(3) . . ?
F6 C38 F5 104.3(3) . . ?
F4 C38 C35 112.5(3) . . ?
F6 C38 C35 114.0(3) . . ?
F5 C38 C35 111.9(3) . . ?
C46 C41 C42 115.7(2) . . ?
C46 C41 B1 122.6(2) . . ?
C42 C41 B1 120.7(2) . . ?
C43 C42 C41 122.3(2) . . ?
C43 C42 H42A 118.9 . . ?
C41 C42 H42A 118.9 . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 C47 119.8(2) . . ?
C44 C43 C47 119.4(2) . . ?
C45 C44 C43 118.0(2) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 C48 119.7(2) . . ?
C46 C45 C48 119.5(2) . . ?
C45 C46 C41 122.3(2) . . ?
C45 C46 H46A 118.8 . . ?
C41 C46 H46A 118.8 . . ?
F7 C47 F8 108.3(3) . . ?
F7 C47 F9 106.0(3) . . ?
F8 C47 F9 102.8(3) . . ?
F7 C47 C43 113.4(3) . . ?
F8 C47 C43 113.4(3) . . ?
F9 C47 C43 112.1(3) . . ?
F10 C48 F11 106.5(3) . . ?
F10 C48 F12 105.2(3) . . ?
F11 C48 F12 105.3(3) . . ?
F10 C48 C45 113.0(2) . . ?
F11 C48 C45 113.1(3) . . ?
F12 C48 C45 113.1(2) . . ?
C56 C51 C52 116.2(2) . . ?
C56 C51 B1 121.7(2) . . ?
C52 C51 B1 121.5(2) . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 H52A 119.1 . . ?
C51 C52 H52A 119.1 . . ?
C52 C53 C54 121.3(2) . . ?
C52 C53 C57 118.9(2) . . ?
C54 C53 C57 119.8(2) . . ?
C55 C54 C53 117.7(2) . . ?
C55 C54 H54A 121.1 . . ?
C53 C54 H54A 121.1 . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 C58 120.8(2) . . ?
C56 C55 C58 118.1(2) . . ?
C51 C56 C55 121.9(2) . . ?
C51 C56 H56A 119.1 . . ?
C55 C56 H56A 119.1 . . ?
F15A C57 F14A 107.8(14) . . ?
F14 C57 F13 108.4(4) . . ?
F15A C57 F13A 102.3(12) . . ?
F14A C57 F13A 101.1(14) . . ?
F14 C57 F15 105.9(4) . . ?
F13 C57 F15 104.6(4) . . ?
F15A C57 C53 118.9(6) . . ?
F14A C57 C53 112.3(7) . . ?
F14 C57 C53 113.8(3) . . ?
F13 C57 C53 112.3(3) . . ?
F13A C57 C53 112.6(7) . . ?
F15 C57 C53 111.3(3) . . ?
F16 C58 F18 105.7(2) . . ?
F16 C58 F17 105.8(2) . . ?
F18 C58 F17 105.7(2) . . ?
F16 C58 C55 112.8(2) . . ?
F18 C58 C55 112.6(2) . . ?
F17 C58 C55 113.6(2) . . ?
C66 C61 C62 115.7(2) . . ?
C66 C61 B1 120.2(2) . . ?
C62 C61 B1 123.8(2) . . ?
C63 C62 C61 122.4(2) . . ?
C63 C62 H62A 118.8 . . ?
C61 C62 H62A 118.8 . . ?
C62 C63 C64 120.8(2) . . ?
C62 C63 C67 118.3(3) . . ?
C64 C63 C67 120.8(2) . . ?
C65 C64 C63 117.7(2) . . ?
C65 C64 H64A 121.2 . . ?
C63 C64 H64A 121.2 . . ?
C64 C65 C66 121.3(2) . . ?
C64 C65 C68 120.2(2) . . ?
C66 C65 C68 118.4(2) . . ?
C65 C66 C61 121.9(2) . . ?
C65 C66 H66A 119.0 . . ?
C61 C66 H66A 119.0 . . ?
F19 C67 F20 107.1(3) . . ?
F19 C67 F21 105.8(3) . . ?
F20 C67 F21 105.9(2) . . ?
F19 C67 C63 112.3(2) . . ?
F20 C67 C63 112.8(3) . . ?
F21 C67 C63 112.5(2) . . ?
F22 C68 F23 106.7(3) . . ?
F22 C68 F24 105.3(2) . . ?
F23 C68 F24 104.8(2) . . ?
F22 C68 C65 112.9(2) . . ?
F23 C68 C65 113.1(2) . . ?
F24 C68 C65 113.3(3) . . ?
C61 B1 C31 103.04(18) . . ?
C61 B1 C51 113.07(19) . . ?
C31 B1 C51 112.19(19) . . ?
C61 B1 C41 112.75(19) . . ?
C31 B1 C41 114.37(19) . . ?
C51 B1 C41 101.83(18) . . ?
Cl2 C1S Cl1 112.0(3) . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl1A C1SA Cl2 112.2(3) . . ?
Cl1A C1SA H1SC 109.2 . . ?
Cl2 C1SA H1SC 109.2 . . ?
Cl1A C1SA H1SD 109.2 . . ?
Cl2 C1SA H1SD 109.2 . . ?
H1SC C1SA H1SD 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.968(2) 3_666 ?
Fe1 N2 1.968(2) . ?
Fe1 N1 2.050(2) 3_666 ?
Fe1 N1 2.050(2) . ?
Fe1 P1 2.3331(6) 3_666 ?
Fe1 P1 2.3332(6) . ?
P1 C12 1.823(3) . ?
P1 C1 1.833(3) . ?
P1 C18 1.836(3) . ?
N1 C3 1.455(3) . ?
N1 C2 1.516(3) . ?
N1 H1N 0.95(3) . ?
N2 C10 1.319(3) . ?
N2 C11 1.383(3) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.372(4) . ?
C3 C11 1.397(4) . ?
C4 C5 1.408(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.339(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.420(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(5) . ?
C7 C11 1.415(4) . ?
C8 C9 1.363(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.393(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 C23 1.394(4) . ?
C19 C20 1.389(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
F1 C37 1.325(5) . ?
F1A C37 1.354(6) . ?
F2 C37 1.251(5) . ?
F2A C37 1.338(7) . ?
F3 C37 1.327(5) . ?
F3A C37 1.238(7) . ?
F4 C38 1.304(4) . ?
F5 C38 1.331(4) . ?
F6 C38 1.321(4) . ?
F7 C47 1.286(5) . ?
F8 C47 1.318(4) . ?
F9 C47 1.326(4) . ?
F10 C48 1.325(4) . ?
F11 C48 1.326(4) . ?
F12 C48 1.327(4) . ?
F13 C57 1.311(4) . ?
F13A C57 1.329(16) . ?
F14 C57 1.308(4) . ?
F14A C57 1.283(15) . ?
F15 C57 1.331(4) . ?
F15A C57 1.271(14) . ?
F16 C58 1.337(3) . ?
F17 C58 1.341(3) . ?
F18 C58 1.340(3) . ?
F19 C67 1.323(3) . ?
F20 C67 1.334(4) . ?
F21 C67 1.338(4) . ?
F22 C68 1.326(3) . ?
F23 C68 1.333(4) . ?
F24 C68 1.334(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.401(3) . ?
C31 B1 1.635(4) . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(4) . ?
C33 C37 1.495(4) . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C38 1.490(4) . ?
C36 H36A 0.9500 . ?
C41 C46 1.397(3) . ?
C41 C42 1.407(3) . ?
C41 B1 1.642(4) . ?
C42 C43 1.388(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C47 1.491(4) . ?
C44 C45 1.387(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(4) . ?
C45 C48 1.495(4) . ?
C46 H46A 0.9500 . ?
C51 C56 1.393(3) . ?
C51 C52 1.400(3) . ?
C51 B1 1.638(3) . ?
C52 C53 1.386(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.388(4) . ?
C53 C57 1.498(4) . ?
C54 C55 1.383(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.396(3) . ?
C55 C58 1.487(4) . ?
C56 H56A 0.9500 . ?
C61 C66 1.400(3) . ?
C61 C62 1.400(3) . ?
C61 B1 1.634(3) . ?
C62 C63 1.388(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C67 1.504(4) . ?
C64 C65 1.384(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.391(3) . ?
C65 C68 1.487(4) . ?
C66 H66A 0.9500 . ?
Cl1 C1S 1.818(8) . ?
C1S Cl2 1.756(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1A C1SA 1.660(9) . ?
C1SA Cl2 1.756(5) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
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
C12 P1 C1 C2 88.7(2) . . . . ?
C18 P1 C1 C2 -161.35(19) . . . . ?
Fe1 P1 C1 C2 -32.43(19) . . . . ?
P1 C1 C2 N1 52.0(2) . . . . ?
C3 N1 C2 C1 74.7(3) . . . . ?
Fe1 N1 C2 C1 -48.0(3) . . . . ?
C2 N1 C3 C4 64.7(3) . . . . ?
Fe1 N1 C3 C4 -168.9(2) . . . . ?
C2 N1 C3 C11 -115.2(2) . . . . ?
Fe1 N1 C3 C11 11.3(3) . . . . ?
C11 C3 C4 C5 0.7(4) . . . . ?
N1 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C5 C6 C7 C11 0.9(4) . . . . ?
C11 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C11 N2 C10 C9 3.4(4) . . . . ?
Fe1 N2 C10 C9 -170.4(2) . . . . ?
C8 C9 C10 N2 -0.6(5) . . . . ?
C10 N2 C11 C3 177.9(2) . . . . ?
Fe1 N2 C11 C3 -7.2(3) . . . . ?
C10 N2 C11 C7 -3.7(4) . . . . ?
Fe1 N2 C11 C7 171.2(2) . . . . ?
C4 C3 C11 N2 176.9(2) . . . . ?
N1 C3 C11 N2 -3.2(3) . . . . ?
C4 C3 C11 C7 -1.5(4) . . . . ?
N1 C3 C11 C7 178.3(2) . . . . ?
C8 C7 C11 N2 1.2(4) . . . . ?
C6 C7 C11 N2 -177.7(2) . . . . ?
C8 C7 C11 C3 179.6(3) . . . . ?
C6 C7 C11 C3 0.7(4) . . . . ?
C1 P1 C12 C13 -11.7(3) . . . . ?
C18 P1 C12 C13 -120.5(2) . . . . ?
Fe1 P1 C12 C13 97.5(2) . . . . ?
C1 P1 C12 C17 171.7(2) . . . . ?
C18 P1 C12 C17 62.9(2) . . . . ?
Fe1 P1 C12 C17 -79.1(2) . . . . ?
C17 C12 C13 C14 -0.6(4) . . . . ?
P1 C12 C13 C14 -177.2(2) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C12 -1.4(4) . . . . ?
C13 C12 C17 C16 1.6(4) . . . . ?
P1 C12 C17 C16 178.3(2) . . . . ?
C12 P1 C18 C19 -9.2(3) . . . . ?
C1 P1 C18 C19 -120.5(2) . . . . ?
Fe1 P1 C18 C19 128.7(2) . . . . ?
C12 P1 C18 C23 170.8(2) . . . . ?
C1 P1 C18 C23 59.5(2) . . . . ?
Fe1 P1 C18 C23 -51.3(2) . . . . ?
C23 C18 C19 C20 1.5(5) . . . . ?
P1 C18 C19 C20 -178.4(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C18 -0.3(5) . . . . ?
C19 C18 C23 C22 -1.1(4) . . . . ?
P1 C18 C23 C22 178.9(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
B1 C31 C32 C33 -171.5(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C31 C32 C33 C37 179.5(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C37 C33 C34 C35 -179.3(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C33 C34 C35 C38 177.5(2) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C38 C35 C36 C31 -177.6(2) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
B1 C31 C36 C35 171.2(2) . . . . ?
C34 C33 C37 F3A 70.1(10) . . . . ?
C32 C33 C37 F3A -109.2(9) . . . . ?
C34 C33 C37 F2 -109.2(6) . . . . ?
C32 C33 C37 F2 71.5(6) . . . . ?
C34 C33 C37 F1 128.4(5) . . . . ?
C32 C33 C37 F1 -50.9(5) . . . . ?
C34 C33 C37 F3 13.7(5) . . . . ?
C32 C33 C37 F3 -165.6(4) . . . . ?
C34 C33 C37 F2A -53.6(8) . . . . ?
C32 C33 C37 F2A 127.1(8) . . . . ?
C34 C33 C37 F1A -167.6(6) . . . . ?
C32 C33 C37 F1A 13.1(7) . . . . ?
C34 C35 C38 F4 157.6(3) . . . . ?
C36 C35 C38 F4 -24.8(4) . . . . ?
C34 C35 C38 F6 37.6(4) . . . . ?
C36 C35 C38 F6 -144.8(3) . . . . ?
C34 C35 C38 F5 -80.5(4) . . . . ?
C36 C35 C38 F5 97.1(3) . . . . ?
C46 C41 C42 C43 -1.2(4) . . . . ?
B1 C41 C42 C43 167.3(2) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C41 C42 C43 C47 -178.3(3) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C47 C43 C44 C45 179.3(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C43 C44 C45 C48 -178.4(2) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C48 C45 C46 C41 177.6(2) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
B1 C41 C46 C45 -167.2(2) . . . . ?
C42 C43 C47 F7 -75.3(4) . . . . ?
C44 C43 C47 F7 106.0(4) . . . . ?
C42 C43 C47 F8 160.6(3) . . . . ?
C44 C43 C47 F8 -18.1(5) . . . . ?
C42 C43 C47 F9 44.8(4) . . . . ?
C44 C43 C47 F9 -134.0(3) . . . . ?
C44 C45 C48 F10 107.5(3) . . . . ?
C46 C45 C48 F10 -70.3(4) . . . . ?
C44 C45 C48 F11 -13.6(4) . . . . ?
C46 C45 C48 F11 168.7(3) . . . . ?
C44 C45 C48 F12 -133.1(3) . . . . ?
C46 C45 C48 F12 49.1(4) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
B1 C51 C52 C53 -172.4(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C51 C52 C53 C57 176.7(2) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C57 C53 C54 C55 -176.3(2) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C53 C54 C55 C58 -179.5(2) . . . . ?
C52 C51 C56 C55 1.8(3) . . . . ?
B1 C51 C56 C55 173.6(2) . . . . ?
C54 C55 C56 C51 -1.5(4) . . . . ?
C58 C55 C56 C51 177.9(2) . . . . ?
C52 C53 C57 F15A -1.3(14) . . . . ?
C54 C53 C57 F15A 176.5(13) . . . . ?
C52 C53 C57 F14A -128.5(15) . . . . ?
C54 C53 C57 F14A 49.3(16) . . . . ?
C52 C53 C57 F14 174.4(4) . . . . ?
C54 C53 C57 F14 -7.8(5) . . . . ?
C52 C53 C57 F13 50.8(5) . . . . ?
C54 C53 C57 F13 -131.4(4) . . . . ?
C52 C53 C57 F13A 118.2(13) . . . . ?
C54 C53 C57 F13A -64.0(14) . . . . ?
C52 C53 C57 F15 -66.1(4) . . . . ?
C54 C53 C57 F15 111.7(4) . . . . ?
C54 C55 C58 F16 108.4(3) . . . . ?
C56 C55 C58 F16 -71.1(3) . . . . ?
C54 C55 C58 F18 -132.2(2) . . . . ?
C56 C55 C58 F18 48.4(3) . . . . ?
C54 C55 C58 F17 -12.0(3) . . . . ?
C56 C55 C58 F17 168.5(2) . . . . ?
C66 C61 C62 C63 2.0(3) . . . . ?
B1 C61 C62 C63 175.9(2) . . . . ?
C61 C62 C63 C64 -1.4(4) . . . . ?
C61 C62 C63 C67 175.1(2) . . . . ?
C62 C63 C64 C65 -0.5(4) . . . . ?
C67 C63 C64 C65 -176.9(2) . . . . ?
C63 C64 C65 C66 1.6(4) . . . . ?
C63 C64 C65 C68 -179.8(2) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C68 C65 C66 C61 -179.5(2) . . . . ?
C62 C61 C66 C65 -0.9(3) . . . . ?
B1 C61 C66 C65 -175.0(2) . . . . ?
C62 C63 C67 F19 -69.1(4) . . . . ?
C64 C63 C67 F19 107.4(3) . . . . ?
C62 C63 C67 F20 169.8(2) . . . . ?
C64 C63 C67 F20 -13.7(4) . . . . ?
C62 C63 C67 F21 50.1(3) . . . . ?
C64 C63 C67 F21 -133.4(3) . . . . ?
C64 C65 C68 F22 127.3(3) . . . . ?
C66 C65 C68 F22 -54.1(4) . . . . ?
C64 C65 C68 F23 -111.4(3) . . . . ?
C66 C65 C68 F23 67.2(3) . . . . ?
C64 C65 C68 F24 7.7(4) . . . . ?
C66 C65 C68 F24 -173.7(2) . . . . ?
C66 C61 B1 C31 78.3(3) . . . . ?
C62 C61 B1 C31 -95.3(3) . . . . ?
C66 C61 B1 C51 -160.4(2) . . . . ?
C62 C61 B1 C51 26.1(3) . . . . ?
C66 C61 B1 C41 -45.5(3) . . . . ?
C62 C61 B1 C41 140.9(2) . . . . ?
C36 C31 B1 C61 -89.8(3) . . . . ?
C32 C31 B1 C61 80.8(2) . . . . ?
C36 C31 B1 C51 148.3(2) . . . . ?
C32 C31 B1 C51 -41.1(3) . . . . ?
C36 C31 B1 C41 33.0(3) . . . . ?
C32 C31 B1 C41 -156.4(2) . . . . ?
C56 C51 B1 C61 36.9(3) . . . . ?
C52 C51 B1 C61 -151.7(2) . . . . ?
C56 C51 B1 C31 153.0(2) . . . . ?
C52 C51 B1 C31 -35.7(3) . . . . ?
C56 C51 B1 C41 -84.3(3) . . . . ?
C52 C51 B1 C41 87.1(3) . . . . ?
C46 C41 B1 C61 -31.8(3) . . . . ?
C42 C41 B1 C61 160.4(2) . . . . ?
C46 C41 B1 C31 -149.1(2) . . . . ?
C42 C41 B1 C31 43.1(3) . . . . ?
C46 C41 B1 C51 89.6(2) . . . . ?
C42 C41 B1 C51 -78.1(3) . . . . ?
