#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:21:48 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132973.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_7132973
loop_
_publ_author_name
'Stevens, Jeremiah E.'
'Miller, Justin D.'
'Fitzsimmons, Matthew C.'
'Moore, Curtis E.'
'Thomas, Christine M.'
_publ_section_title
;
 Z-selective dimerization of terminal alkynes by a
 (PNNP)FeII complex.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5169
_journal_page_last               5172
_journal_paper_doi               10.1039/d4cc00469h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C56 H42 F6 Fe N2 P2, C4 H10 O'
_chemical_formula_sum            'C60 H52 F6 Fe N2 O P2'
_chemical_formula_weight         1048.82
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-01-11
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.4090(19)
_cell_angle_beta                 105.088(2)
_cell_angle_gamma                106.3324(18)
_cell_formula_units_Z            2
_cell_length_a                   13.4659(8)
_cell_length_b                   13.8415(8)
_cell_length_c                   14.7796(9)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.48
_cell_volume                     2526.2(3)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            127110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.444
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8982.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10359
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0455
_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)+(0.0495P)²+2.5167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8490
_reflns_number_total             10359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00469h2.cif
_cod_data_source_block           thomas_jes415d_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132971--7132974.cif.
;
_cod_database_code               7132973
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N2, C10B, C11B, C12B, C17B, C18B, C13B, C14B, C15B, C16B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(F6B)=Sof(F5B)=Sof(F4B)=1-FVAR(1)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=FVAR(1)
 Fixed Sof: H2(0.75) C18A(0.75) H18A(0.75) C11A(0.75) C15A(0.75) C10A(0.75)
 C12A(0.75) C13A(0.75) H13A(0.75) C17A(0.75) H17A(0.75) C16A(0.75) C14A(0.75)
 H14A(0.75) C10B(0.25) H10B(0.25) C12B(0.25) C13B(0.25) H13B(0.25) C14B(0.25)
 H14B(0.25) C15B(0.25) C17B(0.25) H17B(0.25) C18B(0.25) H18B(0.25) C16B(0.25)
 C11B(0.25)
4.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C3S(H3SA,H3SB), C2S(H2SA,H2SB)
4.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C32(H32), C8(H8), C30(H30), C9(H9), C18A(H18A), C22(H22), C50(H50),
 C25(H25), C29(H29), C38(H38), C34(H34), C31(H31), C23(H23), C4(H4), C43(H43),
 C36(H36), C35(H35), C56(H56), C37(H37), C48(H48), C54(H54), C52(H52), C40(H40),
  C24(H24), C46(H46), C55(H55), C53(H53), C47(H47), C42(H42), C41(H41),
 C49(H49), C5(H5), C13A(H13A), C17A(H17A), C14A(H14A), C10B(H10B), C13B(H13B),
 C14B(H14B), C17B(H17B), C18B(H18B)
4.d Fitted hexagon refined as free rotating group:
 C12B(C13B,C14B,C15B,C17B,C18B)
4.e Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C1S(H1SA,H1SB,H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.53298(3) 0.33246(2) 0.30131(2) 0.03023(10) Uani 1 1 d . . . . .
P1 P 0.60073(5) 0.20781(5) 0.29773(4) 0.02926(14) Uani 1 1 d . . . . .
P2 P 0.39069(5) 0.29701(5) 0.17850(5) 0.03187(15) Uani 1 1 d . . . . .
F3 F 1.13893(14) 0.69632(16) 0.13914(15) 0.0693(5) Uani 1 1 d . . . . .
O1S O 0.91654(15) 0.61615(15) 0.58594(14) 0.0497(5) Uani 1 1 d . . . . .
F2 F 1.03648(17) 0.67956(16) -0.00005(13) 0.0707(6) Uani 1 1 d . . . . .
F1 F 1.06097(17) 0.80796(13) 0.09957(17) 0.0741(6) Uani 1 1 d . . . . .
N2 N 0.48717(17) 0.45530(15) 0.33830(16) 0.0371(5) Uani 1 1 d . . . . .
H2 H 0.441114 0.430437 0.380543 0.044 Uiso 0.75 1 calc R U P A 1
N1 N 0.66850(16) 0.40046(16) 0.41370(15) 0.0364(5) Uani 1 1 d . . . . .
H1 H 0.724277 0.437382 0.384015 0.044 Uiso 1 1 calc R U . . .
F6A F 0.1565(2) 0.09168(19) 0.74922(17) 0.0607(7) Uani 0.767(3) 1 d . . P B 1
F4A F 0.07620(19) -0.03207(18) 0.63569(18) 0.0600(7) Uani 0.767(3) 1 d . . P B 1
C21 C 0.71591(19) 0.3310(2) 0.46595(17) 0.0364(6) Uani 1 1 d . . . . .
C28 C 0.48207(19) 0.04914(18) 0.37175(17) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.511390 0.094168 0.429815 0.039 Uiso 1 1 calc R U . . .
F5A F 0.0250(2) 0.1015(2) 0.6362(2) 0.0764(9) Uani 0.767(3) 1 d . . P B 1
C27 C 0.51702(18) 0.07721(18) 0.29356(17) 0.0307(5) Uani 1 1 d . . . . .
C26 C 0.69674(19) 0.23472(19) 0.41690(17) 0.0338(5) Uani 1 1 d . . . . .
C32 C 0.4744(2) 0.0091(2) 0.20971(19) 0.0402(6) Uani 1 1 d . . . . .
H32 H 0.498211 0.026127 0.155903 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4183(2) 0.48891(19) 0.2628(2) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.8831(2) 0.6946(2) 0.14655(19) 0.0417(6) Uani 1 1 d . . . . .
H8 H 0.895961 0.765811 0.147320 0.050 Uiso 1 1 calc R U . . .
C30 C 0.3622(2) -0.1095(2) 0.2821(2) 0.0441(6) Uani 1 1 d . . . . .
H30 H 0.308614 -0.172668 0.277781 0.053 Uiso 1 1 calc R U . . .
C33 C 0.67655(19) 0.18971(18) 0.21495(17) 0.0330(5) Uani 1 1 d . . . . .
C9 C 0.7953(2) 0.6374(2) 0.17191(19) 0.0411(6) Uani 1 1 d . . . . .
H9 H 0.747431 0.669648 0.188255 0.049 Uiso 1 1 calc R U . . .
C18A C 0.3672(3) 0.1572(4) 0.5825(3) 0.0338(17) Uani 0.75 1 d . . P B 1
H18A H 0.440016 0.157037 0.604759 0.041 Uiso 0.75 1 calc R U P B 1
C22 C 0.7789(2) 0.3578(2) 0.56000(18) 0.0437(6) Uani 1 1 d . . . . .
H22 H 0.790941 0.422970 0.593110 0.052 Uiso 1 1 calc R U . . .
C45 C 0.26181(19) 0.19979(18) 0.17042(18) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.9523(2) 0.6495(2) 0.12012(19) 0.0393(6) Uani 1 1 d . . . . .
C11A C 0.4083(3) 0.2421(3) 0.4473(3) 0.0309(8) Uani 0.75 1 d . . P B 1
C7 C 1.0457(2) 0.7080(2) 0.0904(2) 0.0433(6) Uani 1 1 d . . . . .
C44 C 0.3619(2) 0.41987(18) 0.17991(19) 0.0379(6) Uani 1 1 d . . . . .
C50 C 0.1644(2) 0.1986(2) 0.1079(2) 0.0576(8) Uani 1 1 d . . . . .
H50 H 0.162440 0.251408 0.069941 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.1667(2) 0.46367(18) 0.0397(6) Uani 1 1 d . . . . .
H25 H 0.730291 0.100981 0.431534 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4051(2) -0.04358(19) 0.36596(19) 0.0374(6) Uani 1 1 d . . . . .
H29 H 0.381967 -0.061666 0.419821 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6493(2) 0.2208(2) 0.12676(19) 0.0439(6) Uani 1 1 d . . . . .
H38 H 0.595704 0.254360 0.112478 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7577(2) 0.1434(2) 0.2351(2) 0.0405(6) Uani 1 1 d . . . . .
H34 H 0.778947 0.123292 0.295721 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3973(2) -0.0836(2) 0.2046(2) 0.0494(7) Uani 1 1 d . . . . .
H31 H 0.368408 -0.129569 0.147126 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8239(2) 0.2885(2) 0.60483(19) 0.0493(7) Uani 1 1 d . . . . .
H23 H 0.866809 0.306377 0.669074 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7753(2) 0.5332(2) 0.17403(18) 0.0420(6) Uani 1 1 d . . . . .
C4 C 0.8480(2) 0.4879(2) 0.1475(2) 0.0458(6) Uani 1 1 d . . . . .
H4 H 0.836894 0.417115 0.148231 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4000(2) 0.27311(18) 0.05835(18) 0.0350(5) Uani 1 1 d . . . . .
C43 C 0.2927(2) 0.4484(2) 0.1071(2) 0.0455(6) Uani 1 1 d . . . . .
H43 H 0.254413 0.402315 0.050363 0.055 Uiso 1 1 calc R U . . .
C36 C 0.7774(2) 0.1541(2) 0.0790(2) 0.0454(7) Uani 1 1 d . . . . .
H36 H 0.809693 0.139699 0.031888 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8079(2) 0.1262(2) 0.1672(2) 0.0468(7) Uani 1 1 d . . . . .
H35 H 0.863600 0.095088 0.181943 0.056 Uiso 1 1 calc R U . . .
C56 C 0.3655(2) 0.1738(2) 0.01079(19) 0.0423(6) Uani 1 1 d . . . . .
H56 H 0.329119 0.118958 0.037651 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6995(2) 0.2033(2) 0.0591(2) 0.0503(7) Uani 1 1 d . . . . .
H37 H 0.680281 0.225138 -0.000976 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6484(2) 0.4820(2) 0.46938(19) 0.0427(6) Uani 1 1 d . . . . .
H20A H 0.717958 0.531505 0.507249 0.051 Uiso 1 1 calc R U . . .
H20B H 0.607635 0.452444 0.513254 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0702(2) 0.0446(2) 0.1551(2) 0.0469(7) Uani 1 1 d . . . . .
H48 H 0.005186 -0.007621 0.150756 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6883(2) 0.4720(2) 0.20366(19) 0.0436(6) Uani 1 1 d . . . . .
C54 C 0.4354(2) 0.2347(2) -0.1161(2) 0.0497(7) Uani 1 1 d . . . . .
H54 H 0.447507 0.221541 -0.175559 0.060 Uiso 1 1 calc R U . . .
C52 C 0.4521(2) 0.3523(2) 0.01651(19) 0.0397(6) Uani 1 1 d . . . . .
H52 H 0.476334 0.420235 0.047986 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6187(2) 0.4136(2) 0.23009(19) 0.0404(6) Uani 1 1 d . . . . .
C40 C 0.4050(2) 0.5850(2) 0.2719(2) 0.0473(7) Uani 1 1 d . . . . .
H40 H 0.444300 0.632043 0.327853 0.057 Uiso 1 1 calc R U . . .
C15A C 0.1906(5) 0.1163(4) 0.6018(4) 0.0390(11) Uani 0.75 1 d . . P B 1
C10A C 0.4592(3) 0.2692(3) 0.3911(3) 0.0299(8) Uani 0.75 1 d . . P B 1
C24 C 0.8072(2) 0.1943(2) 0.5575(2) 0.0469(7) Uani 1 1 d . . . . .
H24 H 0.839599 0.147924 0.588699 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2612(2) 0.1220(2) 0.2239(2) 0.0483(7) Uani 1 1 d . . . . .
H46 H 0.326811 0.120979 0.267042 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5841(2) 0.53465(19) 0.4014(2) 0.0426(6) Uani 1 1 d . . . . .
H19A H 0.561730 0.583720 0.436739 0.051 Uiso 1 1 calc R U . . .
H19B H 0.628609 0.572254 0.363369 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3843(2) 0.1553(2) -0.0755(2) 0.0501(7) Uani 1 1 d . . . . .
H55 H 0.361958 0.087519 -0.106970 0.060 Uiso 1 1 calc R U . . .
C53 C 0.4688(2) 0.3328(2) -0.0703(2) 0.0460(6) Uani 1 1 d . . . . .
H53 H 0.503399 0.387440 -0.098496 0.055 Uiso 1 1 calc R U . . .
C12A C 0.3358(3) 0.1989(2) 0.5010(2) 0.0306(7) Uani 0.75 1 d . . P B 1
C47 C 0.1659(2) 0.0445(2) 0.2162(2) 0.0537(8) Uani 1 1 d . . . . .
H47 H 0.167495 -0.008781 0.253603 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2787(2) 0.5439(2) 0.1163(2) 0.0523(7) Uani 1 1 d . . . . .
H42 H 0.231236 0.563079 0.066118 0.063 Uiso 1 1 calc R U . . .
C41 C 0.3346(3) 0.6111(2) 0.1994(2) 0.0543(8) Uani 1 1 d . . . . .
H41 H 0.324055 0.675827 0.206210 0.065 Uiso 1 1 calc R U . . .
C49 C 0.0693(2) 0.1208(3) 0.1003(3) 0.0644(9) Uani 1 1 d . . . . .
H49 H 0.003438 0.120789 0.056794 0.077 Uiso 1 1 calc R U . . .
C3S C 0.9705(3) 0.6572(3) 0.6816(2) 0.0661(9) Uani 1 1 d . . . . .
H3SA H 0.989073 0.732274 0.688747 0.079 Uiso 1 1 calc R U . . .
H3SB H 1.038521 0.639600 0.701661 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9342(2) 0.5451(2) 0.1207(2) 0.0461(6) Uani 1 1 d . . . . .
H5 H 0.981606 0.513580 0.102612 0.055 Uiso 1 1 calc R U . . .
C13A C 0.2281(3) 0.1991(4) 0.4716(3) 0.0519(12) Uani 0.75 1 d . . P B 1
H13A H 0.203849 0.227750 0.416358 0.062 Uiso 0.75 1 calc R U P B 1
C17A C 0.2960(3) 0.1161(3) 0.6318(2) 0.0372(7) Uani 0.75 1 d . . P B 1
H17A H 0.319809 0.087415 0.687101 0.045 Uiso 0.75 1 calc R U P B 1
C16A C 0.1121(3) 0.0703(3) 0.6553(3) 0.0467(9) Uani 0.75 1 d . . P B 1
C2S C 0.9796(3) 0.6474(3) 0.5246(3) 0.0767(12) Uani 1 1 d . . . . .
H2SA H 1.043521 0.622861 0.540654 0.092 Uiso 1 1 calc R U . . .
H2SB H 1.005393 0.722642 0.531717 0.092 Uiso 1 1 calc R U . . .
C4S C 0.9018(3) 0.6173(4) 0.7425(2) 0.0815(12) Uani 1 1 d . . . . .
H4SA H 0.833611 0.633166 0.721536 0.122 Uiso 1 1 calc R U . . .
H4SB H 0.939346 0.648701 0.808252 0.122 Uiso 1 1 calc R U . . .
H4SC H 0.886683 0.543345 0.738064 0.122 Uiso 1 1 calc R U . . .
C14A C 0.1568(3) 0.1581(4) 0.5218(3) 0.0568(11) Uani 0.75 1 d . . P B 1
H14A H 0.084094 0.158820 0.500920 0.068 Uiso 0.75 1 calc R U P B 1
C1S C 0.9128(3) 0.6050(4) 0.4239(3) 0.1037(18) Uani 1 1 d . . . . .
H1SA H 0.953541 0.633896 0.380585 0.156 Uiso 1 1 calc R U . . .
H1SB H 0.845441 0.622728 0.410748 0.156 Uiso 1 1 calc R U . . .
H1SC H 0.896076 0.530851 0.414948 0.156 Uiso 1 1 calc R U . . .
F6B F 0.2538(9) 0.0692(8) 0.6941(7) 0.089(3) Uani 0.233(3) 1 d . . P B 2
F5B F 0.1400(12) 0.1391(10) 0.6421(9) 0.113(3) Uani 0.233(3) 1 d . . P B 2
F4B F 0.1227(7) -0.0053(7) 0.5770(6) 0.073(2) Uani 0.233(3) 1 d . . P B 2
C10B C 0.4181(8) 0.3904(7) 0.3769(7) 0.0371(19) Uani 0.25 1 d . . P B 2
H10B H 0.365401 0.408851 0.400023 0.045 Uiso 0.25 1 calc R U P B 2
C12B C 0.3711(6) 0.2325(6) 0.4345(5) 0.034(2) Uani 0.25 1 d G . P B 2
C13B C 0.2591(6) 0.2086(7) 0.4093(5) 0.045(2) Uani 0.25 1 d G . P B 2
H13B H 0.221605 0.226540 0.352260 0.054 Uiso 0.25 1 calc R U P B 2
C14B C 0.2021(5) 0.1584(7) 0.4677(7) 0.056(4) Uani 0.25 1 d G . P B 2
H14B H 0.125623 0.141980 0.450476 0.067 Uiso 0.25 1 calc R U P B 2
C15B C 0.2570(7) 0.1321(7) 0.5512(6) 0.054(2) Uani 0.25 1 d G . P B 2
C17B C 0.3689(7) 0.1560(8) 0.5764(5) 0.045(5) Uani 0.25 1 d G . P B 2
H17B H 0.406467 0.138094 0.633472 0.055 Uiso 0.25 1 calc R U P B 2
C18B C 0.4260(5) 0.2063(7) 0.5180(6) 0.041(2) Uani 0.25 1 d G . P B 2
H18B H 0.502451 0.222653 0.535256 0.049 Uiso 0.25 1 calc R U P B 2
C16B C 0.194(3) 0.091(2) 0.613(2) 0.079(3) Uani 0.25 1 d . . P B 2
C11B C 0.4317(10) 0.2980(9) 0.3791(9) 0.031(2) Uani 0.25 1 d . . P B 2
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'
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
P1 Fe1 P2 107.10(3) . . ?
N2 Fe1 P1 166.46(7) . . ?
N2 Fe1 P2 85.30(6) . . ?
N2 Fe1 N1 83.47(8) . . ?
N1 Fe1 P1 84.86(6) . . ?
N1 Fe1 P2 166.61(7) . . ?
C1 Fe1 P1 95.41(8) . . ?
C1 Fe1 P2 89.69(8) . . ?
C1 Fe1 N2 89.97(10) . . ?
C1 Fe1 N1 83.05(10) . . ?
C1 Fe1 C10A 170.30(13) . . ?
C1 Fe1 C11B 158.2(4) . . ?
C10A Fe1 P1 88.91(11) . . ?
C10A Fe1 P2 97.35(12) . . ?
C10A Fe1 N2 84.00(12) . . ?
C10A Fe1 N1 88.70(13) . . ?
C11B Fe1 P1 106.2(4) . . ?
C11B Fe1 P2 87.0(4) . . ?
C11B Fe1 N2 68.3(4) . . ?
C11B Fe1 N1 95.6(3) . . ?
C27 P1 Fe1 120.21(8) . . ?
C27 P1 C26 102.63(11) . . ?
C27 P1 C33 101.31(11) . . ?
C26 P1 Fe1 100.94(8) . . ?
C33 P1 Fe1 122.99(9) . . ?
C33 P1 C26 106.33(11) . . ?
C45 P2 Fe1 123.33(9) . . ?
C45 P2 C44 105.76(11) . . ?
C44 P2 Fe1 100.64(9) . . ?
C51 P2 Fe1 121.24(8) . . ?
C51 P2 C45 100.54(11) . . ?
C51 P2 C44 102.70(12) . . ?
C2S O1S C3S 113.5(2) . . ?
Fe1 N2 H2 104.4 . . ?
C39 N2 Fe1 116.56(16) . . ?
C39 N2 H2 104.4 . . ?
C39 N2 C19 116.9(2) . . ?
C19 N2 Fe1 108.52(16) . . ?
C19 N2 H2 104.4 . . ?
C10B N2 Fe1 86.8(4) . . ?
C10B N2 C39 105.0(5) . . ?
C10B N2 C19 119.7(5) . . ?
Fe1 N1 H1 104.6 . . ?
C21 N1 Fe1 115.28(15) . . ?
C21 N1 H1 104.6 . . ?
C21 N1 C20 117.2(2) . . ?
C20 N1 Fe1 109.02(16) . . ?
C20 N1 H1 104.6 . . ?
C26 C21 N1 116.9(2) . . ?
C22 C21 N1 122.4(2) . . ?
C22 C21 C26 120.7(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 120.9(2) . . ?
C28 C27 P1 119.46(18) . . ?
C32 C27 P1 121.37(19) . . ?
C32 C27 C28 118.5(2) . . ?
C21 C26 P1 114.72(19) . . ?
C25 C26 P1 126.3(2) . . ?
C25 C26 C21 118.7(2) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C44 C39 N2 117.4(2) . . ?
C40 C39 N2 122.1(2) . . ?
C40 C39 C44 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
C6 C8 C9 120.6(3) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C38 C33 P1 118.27(19) . . ?
C38 C33 C34 118.5(2) . . ?
C34 C33 P1 123.24(19) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C3 121.3(3) . . ?
C3 C9 H9 119.3 . . ?
C12A C18A H18A 119.1 . . ?
C17A C18A H18A 119.1 . . ?
C17A C18A C12A 121.7(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C50 C45 P2 122.4(2) . . ?
C46 C45 P2 119.69(19) . . ?
C46 C45 C50 117.8(2) . . ?
C8 C6 C7 122.1(2) . . ?
C8 C6 C5 119.4(3) . . ?
C5 C6 C7 118.5(2) . . ?
C10A C11A C12A 170.9(4) . . ?
F3 C7 F2 104.9(2) . . ?
F3 C7 C6 113.0(2) . . ?
F2 C7 C6 112.6(2) . . ?
F1 C7 F3 105.9(2) . . ?
F1 C7 F2 106.0(2) . . ?
F1 C7 C6 113.7(2) . . ?
C39 C44 P2 115.0(2) . . ?
C43 C44 P2 126.0(2) . . ?
C43 C44 C39 119.0(2) . . ?
C45 C50 H50 119.6 . . ?
C45 C50 C49 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C33 C38 H38 119.6 . . ?
C33 C38 C37 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C9 C3 C4 117.3(2) . . ?
C9 C3 C2 123.2(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C56 C51 P2 120.5(2) . . ?
C52 C51 P2 120.52(19) . . ?
C52 C51 C56 118.6(2) . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
N1 C20 H20A 110.0 . . ?
N1 C20 H20B 110.0 . . ?
N1 C20 C19 108.4(2) . . ?
H20A C20 H20B 108.4 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C1 C2 C3 174.4(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C2 C1 Fe1 166.4(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C17A C15A C16A 120.5(4) . . ?
C17A C15A C14A 119.4(5) . . ?
C14A C15A C16A 120.0(5) . . ?
C11A C10A Fe1 170.6(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
N2 C19 C20 107.9(2) . . ?
N2 C19 H19A 110.1 . . ?
N2 C19 H19B 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C18A C12A C11A 123.1(3) . . ?
C18A C12A C13A 117.2(3) . . ?
C13A C12A C11A 119.7(3) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
O1S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
O1S C3S C4S 110.6(3) . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A C12A 120.9(4) . . ?
C14A C13A H13A 119.6 . . ?
C18A C17A C15A 120.5(4) . . ?
C18A C17A H17A 119.8 . . ?
C15A C17A H17A 119.8 . . ?
F6A C16A F4A 105.7(3) . . ?
F6A C16A C15A 112.5(4) . . ?
F4A C16A C15A 111.8(4) . . ?
F5A C16A F6A 106.4(3) . . ?
F5A C16A F4A 106.6(3) . . ?
F5A C16A C15A 113.4(4) . . ?
O1S C2S H2SA 109.8 . . ?
O1S C2S H2SB 109.8 . . ?
O1S C2S C1S 109.4(3) . . ?
H2SA C2S H2SB 108.2 . . ?
C1S C2S H2SA 109.8 . . ?
C1S C2S H2SB 109.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C15A C14A C13A 120.3(4) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2 C10B H10B 123.2 . . ?
C11B C10B N2 113.6(9) . . ?
C11B C10B H10B 123.2 . . ?
C13B C12B C18B 120.0 . . ?
C13B C12B C11B 119.3(7) . . ?
C18B C12B C11B 120.2(7) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C17B 120.0 . . ?
C14B C15B C16B 116.6(16) . . ?
C17B C15B C16B 123.0(16) . . ?
C15B C17B H17B 120.0 . . ?
C18B C17B C15B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C12B C18B H18B 120.0 . . ?
C17B C18B C12B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
F6B C16B F4B 98.6(18) . . ?
F6B C16B C15B 113(3) . . ?
F5B C16B F6B 103(2) . . ?
F5B C16B F4B 105(3) . . ?
F5B C16B C15B 121(2) . . ?
F4B C16B C15B 113(2) . . ?
C10B C11B Fe1 90.5(8) . . ?
C10B C11B C12B 114.4(10) . . ?
C12B C11B Fe1 155.0(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 P1 2.1705(7) . ?
Fe1 P2 2.1820(7) . ?
Fe1 N2 2.056(2) . ?
Fe1 N1 2.060(2) . ?
Fe1 C1 1.936(3) . ?
Fe1 C10A 1.962(4) . ?
Fe1 C11B 1.981(12) . ?
P1 C27 1.829(2) . ?
P1 C26 1.838(2) . ?
P1 C33 1.833(2) . ?
P2 C45 1.843(2) . ?
P2 C44 1.847(3) . ?
P2 C51 1.830(3) . ?
F3 C7 1.334(3) . ?
O1S C3S 1.410(4) . ?
O1S C2S 1.405(4) . ?
F2 C7 1.335(3) . ?
F1 C7 1.333(3) . ?
N2 H2 1.0000 . ?
N2 C39 1.444(4) . ?
N2 C19 1.489(3) . ?
N2 C10B 1.366(10) . ?
N1 H1 1.0000 . ?
N1 C21 1.450(3) . ?
N1 C20 1.484(3) . ?
F6A C16A 1.339(5) . ?
F4A C16A 1.348(5) . ?
C21 C26 1.401(4) . ?
C21 C22 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(3) . ?
C28 C29 1.386(3) . ?
F5A C16A 1.330(4) . ?
C27 C32 1.393(3) . ?
C26 C25 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(4) . ?
C39 C44 1.400(4) . ?
C39 C40 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C8 C6 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(4) . ?
C30 C31 1.379(4) . ?
C33 C38 1.387(4) . ?
C33 C34 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C3 1.395(4) . ?
C18A H18A 0.9500 . ?
C18A C12A 1.385(5) . ?
C18A C17A 1.372(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C45 C50 1.389(4) . ?
C45 C46 1.373(4) . ?
C6 C7 1.478(4) . ?
C6 C5 1.396(4) . ?
C11A C10A 1.221(5) . ?
C11A C12A 1.439(5) . ?
C44 C43 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(4) . ?
C29 H29 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.390(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C31 H31 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C3 C4 1.421(4) . ?
C3 C2 1.426(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C51 C56 1.398(3) . ?
C51 C52 1.397(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.374(4) . ?
C36 C37 1.385(4) . ?
C35 H35 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C37 H37 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.510(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.368(4) . ?
C48 C49 1.368(4) . ?
C2 C1 1.219(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C54 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(4) . ?
C15A C17A 1.373(7) . ?
C15A C16A 1.504(7) . ?
C15A C14A 1.375(7) . ?
C24 H24 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C12A C13A 1.402(5) . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C49 H49 0.9500 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.475(5) . ?
C5 H5 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.382(5) . ?
C17A H17A 0.9500 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.506(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C14A H14A 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
F6B C16B 1.36(3) . ?
F5B C16B 1.25(3) . ?
F4B C16B 1.39(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.343(16) . ?
C12B C13B 1.3900 . ?
C12B C18B 1.3900 . ?
C12B C11B 1.476(14) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.3900 . ?
C15B C17B 1.3900 . ?
C15B C16B 1.43(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
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 P1 C27 C28 -67.8(2) . . . . ?
Fe1 P1 C27 C32 102.9(2) . . . . ?
Fe1 P1 C26 C21 -12.21(19) . . . . ?
Fe1 P1 C26 C25 162.0(2) . . . . ?
Fe1 P1 C33 C38 -31.3(2) . . . . ?
Fe1 P1 C33 C34 150.83(19) . . . . ?
Fe1 P2 C45 C50 159.8(2) . . . . ?
Fe1 P2 C45 C46 -23.7(3) . . . . ?
Fe1 P2 C44 C39 -12.4(2) . . . . ?
Fe1 P2 C44 C43 166.4(2) . . . . ?
Fe1 P2 C51 C56 102.7(2) . . . . ?
Fe1 P2 C51 C52 -70.4(2) . . . . ?
Fe1 N2 C39 C44 19.4(3) . . . . ?
Fe1 N2 C39 C40 -162.5(2) . . . . ?
Fe1 N2 C19 C20 -41.2(2) . . . . ?
Fe1 N2 C10B C11B 8.2(8) . . . . ?
Fe1 N1 C21 C26 25.3(3) . . . . ?
Fe1 N1 C21 C22 -155.58(19) . . . . ?
Fe1 N1 C20 C19 -38.2(2) . . . . ?
P1 C27 C32 C31 -169.4(2) . . . . ?
P1 C26 C25 C24 -174.26(19) . . . . ?
P1 C33 C38 C37 -176.0(2) . . . . ?
P1 C33 C34 C35 176.1(2) . . . . ?
P2 C45 C50 C49 176.7(3) . . . . ?
P2 C45 C46 C47 -176.9(2) . . . . ?
P2 C44 C43 C42 -179.3(2) . . . . ?
P2 C51 C56 C55 -172.4(2) . . . . ?
P2 C51 C52 C53 173.5(2) . . . . ?
N2 C39 C44 P2 -2.9(3) . . . . ?
N2 C39 C44 C43 178.1(2) . . . . ?
N2 C39 C40 C41 -177.0(3) . . . . ?
N2 C10B C11B Fe1 -8.5(9) . . . . ?
N2 C10B C11B C12B 170.3(8) . . . . ?
N1 C21 C26 P1 -6.8(3) . . . . ?
N1 C21 C26 C25 178.5(2) . . . . ?
N1 C21 C22 C23 -178.4(2) . . . . ?
N1 C20 C19 N2 52.8(3) . . . . ?
C21 N1 C20 C19 -171.5(2) . . . . ?
C21 C26 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
C27 P1 C26 C21 -136.86(18) . . . . ?
C27 P1 C26 C25 37.3(2) . . . . ?
C27 P1 C33 C38 106.6(2) . . . . ?
C27 P1 C33 C34 -71.3(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C32 C31 C30 -0.2(4) . . . . ?
C26 P1 C27 C28 43.0(2) . . . . ?
C26 P1 C27 C32 -146.3(2) . . . . ?
C26 P1 C33 C38 -146.5(2) . . . . ?
C26 P1 C33 C34 35.6(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C39 N2 C19 C20 -175.5(2) . . . . ?
C39 N2 C10B C11B 124.9(8) . . . . ?
C39 C44 C43 C42 -0.4(4) . . . . ?
C39 C40 C41 C42 -1.6(5) . . . . ?
C8 C9 C3 C4 -1.0(4) . . . . ?
C8 C9 C3 C2 177.2(3) . . . . ?
C8 C6 C7 F3 126.2(3) . . . . ?
C8 C6 C7 F2 -115.2(3) . . . . ?
C8 C6 C7 F1 5.4(4) . . . . ?
C8 C6 C5 C4 0.0(4) . . . . ?
C33 P1 C27 C28 152.8(2) . . . . ?
C33 P1 C27 C32 -36.5(2) . . . . ?
C33 P1 C26 C21 117.17(19) . . . . ?
C33 P1 C26 C25 -68.7(2) . . . . ?
C33 C38 C37 C36 0.2(5) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C9 C8 C6 C7 178.6(3) . . . . ?
C9 C8 C6 C5 -1.1(4) . . . . ?
C9 C3 C4 C5 -0.1(4) . . . . ?
C18A C12A C13A C14A -0.7(7) . . . . ?
C22 C21 C26 P1 173.98(19) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C45 P2 C44 C39 116.9(2) . . . . ?
C45 P2 C44 C43 -64.2(3) . . . . ?
C45 P2 C51 C56 -37.4(2) . . . . ?
C45 P2 C51 C52 149.5(2) . . . . ?
C45 C50 C49 C48 0.6(6) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C6 C8 C9 C3 1.7(4) . . . . ?
C11A C12A C13A C14A 180.0(4) . . . . ?
C7 C6 C5 C4 -179.7(3) . . . . ?
C44 P2 C45 C50 45.2(3) . . . . ?
C44 P2 C45 C46 -138.3(2) . . . . ?
C44 P2 C51 C56 -146.4(2) . . . . ?
C44 P2 C51 C52 40.6(2) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C43 C42 C41 -0.1(5) . . . . ?
C50 C45 C46 C47 -0.2(5) . . . . ?
C29 C28 C27 P1 169.67(19) . . . . ?
C29 C28 C27 C32 -1.2(4) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
C34 C33 C38 C37 1.9(4) . . . . ?
C31 C30 C29 C28 1.0(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C51 P2 C45 C50 -61.3(3) . . . . ?
C51 P2 C45 C46 115.2(2) . . . . ?
C51 P2 C44 C39 -138.1(2) . . . . ?
C51 P2 C44 C43 40.8(3) . . . . ?
C51 C56 C55 C54 -1.2(4) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C43 C42 C41 C40 1.2(5) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
C37 C36 C35 C34 2.7(4) . . . . ?
C20 N1 C21 C26 155.7(2) . . . . ?
C20 N1 C21 C22 -25.2(3) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
C40 C39 C44 P2 178.9(2) . . . . ?
C40 C39 C44 C43 0.0(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C19 N2 C39 C44 150.0(2) . . . . ?
C19 N2 C39 C40 -31.8(4) . . . . ?
C19 N2 C10B C11B -101.3(9) . . . . ?
C55 C54 C53 C52 0.5(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C12A C18A C17A C15A -0.7(7) . . . . ?
C12A C13A C14A C15A 0.0(8) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C49 C48 C47 C46 1.1(5) . . . . ?
C3S O1S C2S C1S -176.5(4) . . . . ?
C5 C6 C7 F3 -54.1(3) . . . . ?
C5 C6 C7 F2 64.5(3) . . . . ?
C5 C6 C7 F1 -174.9(3) . . . . ?
C17A C18A C12A C11A -179.7(4) . . . . ?
C17A C18A C12A C13A 1.0(7) . . . . ?
C17A C15A C16A F6A 40.5(6) . . . . ?
C17A C15A C16A F4A -78.2(6) . . . . ?
C17A C15A C16A F5A 161.3(4) . . . . ?
C17A C15A C14A C13A 0.4(8) . . . . ?
C16A C15A C17A C18A 179.4(4) . . . . ?
C16A C15A C14A C13A -179.0(5) . . . . ?
C2S O1S C3S C4S -177.1(3) . . . . ?
C14A C15A C17A C18A -0.1(7) . . . . ?
C14A C15A C16A F6A -140.0(5) . . . . ?
C14A C15A C16A F4A 101.2(5) . . . . ?
C14A C15A C16A F5A -19.3(7) . . . . ?
C10B N2 C39 C44 -74.6(5) . . . . ?
C10B N2 C39 C40 103.5(5) . . . . ?
C10B N2 C19 C20 55.8(6) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C12B C18B C17B 0.0 . . . . ?
C13B C12B C11B Fe1 -123.9(18) . . . . ?
C13B C12B C11B C10B 59.0(12) . . . . ?
C13B C14B C15B C17B 0.0 . . . . ?
C13B C14B C15B C16B 172.9(16) . . . . ?
C14B C15B C17B C18B 0.0 . . . . ?
C14B C15B C16B F6B -178.8(15) . . . . ?
C14B C15B C16B F5B -56(4) . . . . ?
C14B C15B C16B F4B 70(2) . . . . ?
C15B C17B C18B C12B 0.0 . . . . ?
C17B C15B C16B F6B -6(3) . . . . ?
C17B C15B C16B F5B 117(3) . . . . ?
C17B C15B C16B F4B -117(2) . . . . ?
C18B C12B C13B C14B 0.0 . . . . ?
C18B C12B C11B Fe1 64(2) . . . . ?
C18B C12B C11B C10B -112.7(10) . . . . ?
C16B C15B C17B C18B -172.4(17) . . . . ?
C11B C12B C13B C14B -171.6(9) . . . . ?
C11B C12B C18B C17B 171.6(9) . . . . ?
