#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008083.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_7008083
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Sylvia'
'Shardlow, Ellen J.'
_publ_section_title
;
 Formation of a [2 + 2]-heterotetranuclear macrocycle from reaction of
 a platina-homoditopic ligand with iron(II).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              234
_journal_page_last               235
_journal_paper_doi               10.1039/b416621c
_journal_year                    2005
_chemical_formula_moiety         'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1'
_chemical_formula_sum            'C55.5 H64 F12 Fe N8 O2 P4 Pt'
_chemical_formula_weight         1477.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-10-08
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 94.6196(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8860(2)
_cell_length_b                   18.4187(2)
_cell_length_c                   24.1365(3)
_cell_measurement_reflns_used    28395
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     6153.15(13)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55770
_diffrn_reflns_theta_full        27.875
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.943
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         9363
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.018085
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.172E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0391
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0346
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                9363
_reflns_number_total             14640
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.06457(5)
_oxford_structure_analysis_title ejsPurple_123k
_cod_data_source_file            b416621c.txt
_cod_data_source_block           ejsPurple_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1'
_cod_database_code               7008083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.714941(12) 0.629869(9) 0.692639(6) 0.0322 1.0000 Uani . . . . . .
Fe2 Fe 0.82974(4) 0.24877(3) 0.52000(2) 0.0279 1.0000 Uani . . . . . .
P1 P 0.87044(9) 0.58552(7) 0.70392(5) 0.0436 1.0000 Uani . . . . . .
P2 P 0.56062(9) 0.67465(7) 0.67387(5) 0.0448 1.0000 Uani . . . . . .
N1 N 0.7822(2) 0.34264(18) 0.48916(12) 0.0272 1.0000 Uani . . . . . .
N2 N 0.7570(2) 0.27980(18) 0.57845(12) 0.0280 1.0000 Uani . . . . . .
N3 N 0.8525(2) 0.16438(19) 0.57020(13) 0.0308 1.0000 Uani . . . . . .
N4 N 1.2683(2) 0.80530(18) 0.52657(13) 0.0294 1.0000 Uani . . . . . .
N5 N 1.0922(2) 0.78377(18) 0.53573(13) 0.0291 1.0000 Uani . . . . . .
N6 N 1.0467(2) 0.70652(19) 0.45220(13) 0.0306 1.0000 Uani . . . . . .
O1 O 0.6128(2) 0.34433(15) 0.71132(11) 0.0359 1.0000 Uani . . . . . .
O2 O 0.9252(2) 0.87261(15) 0.65009(12) 0.0420 1.0000 Uani . . . . . .
C1 C 0.8004(3) 0.3723(2) 0.43991(16) 0.0358 1.0000 Uani . . . . . .
C2 C 0.7632(3) 0.4386(3) 0.42231(17) 0.0418 1.0000 Uani . . . . . .
C3 C 0.7065(3) 0.4775(2) 0.45597(18) 0.0418 1.0000 Uani . . . . . .
C4 C 0.6869(3) 0.4473(2) 0.50680(17) 0.0347 1.0000 Uani . . . . . .
C5 C 0.7252(3) 0.3811(2) 0.52234(16) 0.0284 1.0000 Uani . . . . . .
C6 C 0.7110(3) 0.3438(2) 0.57554(15) 0.0265 1.0000 Uani . . . . . .
C7 C 0.6617(3) 0.3699(2) 0.61860(15) 0.0279 1.0000 Uani . . . . . .
C8 C 0.6599(3) 0.3269(2) 0.66645(16) 0.0293 1.0000 Uani . . . . . .
C9 C 0.7094(3) 0.2610(2) 0.66973(16) 0.0302 1.0000 Uani . . . . . .
C10 C 0.7571(3) 0.2384(2) 0.62501(16) 0.0278 1.0000 Uani . . . . . .
C11 C 0.8126(3) 0.1710(2) 0.62035(16) 0.0314 1.0000 Uani . . . . . .
C12 C 0.8261(3) 0.1184(2) 0.66084(17) 0.0384 1.0000 Uani . . . . . .
C13 C 0.8791(3) 0.0569(3) 0.65123(18) 0.0454 1.0000 Uani . . . . . .
C14 C 0.9166(3) 0.0489(2) 0.59972(19) 0.0450 1.0000 Uani . . . . . .
C15 C 0.9020(3) 0.1037(3) 0.56108(18) 0.0424 1.0000 Uani . . . . . .
C16 C 0.5552(3) 0.4098(2) 0.70977(17) 0.0368 1.0000 Uani . . . . . .
C17 C 0.6136(3) 0.4761(3) 0.70943(17) 0.0366 1.0000 Uani . . . . . .
C18 C 0.6558(3) 0.5327(3) 0.70525(17) 0.0355 1.0000 Uani . . . . . .
C19 C 1.3635(3) 0.8107(2) 0.51989(18) 0.0357 1.0000 Uani . . . . . .
C20 C 1.4264(3) 0.8498(3) 0.55556(19) 0.0418 1.0000 Uani . . . . . .
C21 C 1.3909(3) 0.8859(3) 0.60019(19) 0.0448 1.0000 Uani . . . . . .
C22 C 1.2935(3) 0.8806(2) 0.60798(17) 0.0395 1.0000 Uani . . . . . .
C23 C 1.2339(3) 0.8400(2) 0.57105(16) 0.0314 1.0000 Uani . . . . . .
C24 C 1.1305(3) 0.8286(2) 0.57576(16) 0.0315 1.0000 Uani . . . . . .
C25 C 1.0734(3) 0.8583(2) 0.61425(16) 0.0331 1.0000 Uani . . . . . .
C26 C 0.9756(3) 0.8407(2) 0.61073(17) 0.0341 1.0000 Uani . . . . . .
C27 C 0.9355(3) 0.7943(2) 0.56944(17) 0.0339 1.0000 Uani . . . . . .
C28 C 0.9979(3) 0.7672(2) 0.53209(16) 0.0303 1.0000 Uani . . . . . .
C29 C 0.9713(3) 0.7199(2) 0.48328(16) 0.0332 1.0000 Uani . . . . . .
C30 C 0.8800(3) 0.6927(3) 0.46955(18) 0.0450 1.0000 Uani . . . . . .
C31 C 0.8641(3) 0.6499(3) 0.4227(2) 0.0550 1.0000 Uani . . . . . .
C32 C 0.9410(3) 0.6354(3) 0.39118(19) 0.0518 1.0000 Uani . . . . . .
C33 C 1.0299(3) 0.6640(3) 0.40690(17) 0.0389 1.0000 Uani . . . . . .
C34 C 0.8214(4) 0.8607(3) 0.6478(2) 0.0501 1.0000 Uani . . . . . .
C35 C 0.7934(3) 0.7864(3) 0.66189(19) 0.0460 1.0000 Uani . . . . . .
C36 C 0.7667(3) 0.7271(3) 0.67426(17) 0.0377 1.0000 Uani . . . . . .
C37 C 0.9329(4) 0.5942(3) 0.6410(3) 0.0798 1.0000 Uani . . . . . .
C38 C 0.8765(6) 0.5557(4) 0.5904(3) 0.0968 1.0000 Uani . . . . . .
C39 C 0.9483(4) 0.6318(4) 0.7577(3) 0.0845 1.0000 Uani D . . . . .
C40 C 1.0427(6) 0.5997(6) 0.7818(4) 0.0857 0.6500 Uani D . . . . .
C90 C 0.9898(12) 0.6997(7) 0.7313(7) 0.0880 0.3500 Uani D . . . . .
C41 C 0.8828(4) 0.4900(3) 0.7226(2) 0.0624 1.0000 Uani . . . . . .
C42 C 0.8593(4) 0.4747(4) 0.7819(3) 0.0874 1.0000 Uani . . . . . .
C43 C 0.5412(4) 0.7707(3) 0.6881(2) 0.0538 1.0000 Uani . . . . . .
C44 C 0.5577(4) 0.7895(3) 0.7502(2) 0.0562 1.0000 Uani . . . . . .
C45 C 0.5265(4) 0.6664(3) 0.5993(2) 0.0713 1.0000 Uani . . . . . .
C46 C 0.5407(4) 0.5894(3) 0.5782(2) 0.0779 1.0000 Uani . . . . . .
C47 C 0.4641(4) 0.6299(3) 0.7080(3) 0.0821 1.0000 Uani . . . . . .
C48 C 0.3657(5) 0.6674(5) 0.6992(5) 0.1545 1.0000 Uani . . . . . .
P3 P 0.59020(10) 0.71955(10) 0.43995(6) 0.0645 1.0000 Uani . . . . . .
F21 F 0.5953(3) 0.7778(2) 0.48757(17) 0.1115 1.0000 Uani . . . . . .
F22 F 0.5878(3) 0.6579(3) 0.39519(17) 0.1306 1.0000 Uani . . . . . .
F23 F 0.49922(19) 0.6856(2) 0.46615(12) 0.0829 1.0000 Uani . . . . . .
F24 F 0.6805(2) 0.7553(2) 0.41438(14) 0.0894 1.0000 Uani . . . . . .
F25 F 0.5208(3) 0.7654(3) 0.4006(2) 0.1493 1.0000 Uani . . . . . .
F26 F 0.6598(2) 0.6688(2) 0.47917(15) 0.0893 1.0000 Uani . . . . . .
F1 F 1.1631(3) 0.4010(2) 0.74638(18) 0.1262 1.0000 Uani D U . . . .
P4 P 1.2077(2) 0.4774(2) 0.74188(13) 0.0478 0.5000 Uani D U . . . .
F2 F 1.2431(6) 0.5568(3) 0.7431(3) 0.1197 0.5000 Uani D U . . . .
F3 F 1.1215(4) 0.4995(4) 0.6986(3) 0.0784 0.5000 Uani D U . . . .
F4 F 1.2939(4) 0.4552(4) 0.7851(2) 0.0739 0.5000 Uani D U . . . .
F5 F 1.1438(5) 0.4952(4) 0.7917(2) 0.0895 0.5000 Uani D U . . . .
F6 F 1.2700(5) 0.4584(5) 0.6929(2) 0.1066 0.5000 Uani D U . . . .
P5 P 1.2476(2) 0.4491(2) 0.73351(14) 0.0510 0.5000 Uani D U . . . .
F12 F 1.3341(5) 0.4925(4) 0.7154(4) 0.1410 0.5000 Uani D U . . . .
F13 F 1.1754(5) 0.5022(4) 0.6988(3) 0.1027 0.5000 Uani D U . . . .
F14 F 1.3165(4) 0.3959(4) 0.7686(2) 0.0719 0.5000 Uani D U . . . .
F15 F 1.2392(6) 0.4979(4) 0.7857(3) 0.1082 0.5000 Uani D U . . . .
F16 F 1.2536(6) 0.4008(5) 0.6802(2) 0.1161 0.5000 Uani D U . . . .
N7 N 1.1340(6) 0.7167(4) 0.6758(3) 0.0763 0.6500 Uani D U . . . .
C49 C 1.1399(7) 0.7438(5) 0.7197(3) 0.0779 0.6500 Uani D U . . . .
C50 C 1.1439(8) 0.7766(7) 0.7757(4) 0.1001 0.6500 Uani D U . . . .
N8 N 1.4204(11) 0.6965(9) 0.8457(7) 0.0958 0.3500 Uani D U . . . .
C51 C 1.3407(11) 0.7107(11) 0.8261(7) 0.0850 0.3500 Uani D U . . . .
C52 C 1.2451(11) 0.7322(10) 0.7976(7) 0.0768 0.3500 Uani D U . . . .
N9 N 0.3658(15) 0.5665(12) 0.9824(8) 0.0998 0.5000 Uani D U . . . .
C53 C 0.3479(16) 0.5794(16) 0.9343(8) 0.1129 0.5000 Uani D U . . . .
C54 C 0.3280(12) 0.6185(11) 0.8800(7) 0.1196 0.5000 Uani D U . . . .
N10 N 0.3897(13) 0.5405(12) 0.9790(8) 0.1058 0.5000 Uani D U . . . .
C55 C 0.3297(15) 0.5673(16) 0.9485(9) 0.1003 0.5000 Uani D U . . . .
C56 C 0.2659(12) 0.5801(9) 0.8966(6) 0.1028 0.5000 Uani D U . . . .
C60 C 1.1284(19) 0.4920(9) 1.0520(9) 0.1731 0.5000 Uani D U . . . .
C61 C 1.0435(9) 0.5013(6) 1.0142(5) 0.0979 0.5000 Uani D U . . . .
C62 C 0.9595(11) 0.4652(6) 1.0227(6) 0.1043 0.5000 Uani D U . . . .
C63 C 0.8774(10) 0.4755(7) 0.9857(7) 0.1142 0.5000 Uani D U . . . .
C64 C 0.8808(11) 0.5220(8) 0.9404(6) 0.1242 0.5000 Uani D U . . . .
C65 C 0.9651(13) 0.5584(6) 0.9321(5) 0.1214 0.5000 Uani D U . . . .
C66 C 1.0456(10) 0.5478(6) 0.9690(6) 0.1193 0.5000 Uani D U . . . .
H11 H 0.8424 0.3452 0.4153 0.0432 1.0000 Uiso . . . . . .
H21 H 0.7774 0.4584 0.3852 0.0504 1.0000 Uiso . . . . . .
H31 H 0.6801 0.5262 0.4443 0.0499 1.0000 Uiso . . . . . .
H41 H 0.6450 0.4738 0.5319 0.0417 1.0000 Uiso . . . . . .
H71 H 0.6281 0.4179 0.6158 0.0337 1.0000 Uiso . . . . . .
H91 H 0.7103 0.2307 0.7041 0.0365 1.0000 Uiso . . . . . .
H121 H 0.7974 0.1248 0.6972 0.0464 1.0000 Uiso . . . . . .
H131 H 0.8904 0.0188 0.6806 0.0551 1.0000 Uiso . . . . . .
H141 H 0.9535 0.0043 0.5910 0.0548 1.0000 Uiso . . . . . .
H151 H 0.9297 0.0978 0.5244 0.0514 1.0000 Uiso . . . . . .
H161 H 0.5172 0.4107 0.7433 0.0450 1.0000 Uiso . . . . . .
H162 H 0.5099 0.4091 0.6754 0.0450 1.0000 Uiso . . . . . .
H191 H 1.3896 0.7853 0.4877 0.0431 1.0000 Uiso . . . . . .
H201 H 1.4967 0.8521 0.5494 0.0500 1.0000 Uiso . . . . . .
H211 H 1.4350 0.9153 0.6262 0.0532 1.0000 Uiso . . . . . .
H221 H 1.2663 0.9058 0.6400 0.0473 1.0000 Uiso . . . . . .
H251 H 1.1016 0.8918 0.6439 0.0400 1.0000 Uiso . . . . . .
H271 H 0.8654 0.7812 0.5668 0.0412 1.0000 Uiso . . . . . .
H301 H 0.8259 0.7038 0.4932 0.0540 1.0000 Uiso . . . . . .
H311 H 0.7984 0.6298 0.4118 0.0657 1.0000 Uiso . . . . . .
H321 H 0.9315 0.6043 0.3572 0.0621 1.0000 Uiso . . . . . .
H331 H 1.0848 0.6529 0.3839 0.0467 1.0000 Uiso . . . . . .
H341 H 0.7936 0.8948 0.6744 0.0622 1.0000 Uiso . . . . . .
H342 H 0.7936 0.8715 0.6092 0.0622 1.0000 Uiso . . . . . .
H371 H 0.9397 0.6470 0.6322 0.0999 1.0000 Uiso . . . . . .
H372 H 0.9984 0.5718 0.6474 0.0999 1.0000 Uiso . . . . . .
H381 H 0.9129 0.5616 0.5566 0.1177 1.0000 Uiso . . . . . .
H382 H 0.8110 0.5781 0.5836 0.1177 1.0000 Uiso . . . . . .
H383 H 0.8696 0.5029 0.5988 0.1177 1.0000 Uiso . . . . . .
H391 H 0.9080 0.6394 0.7897 0.0991 0.6500 Uiso . . . . . .
H392 H 0.9647 0.6799 0.7416 0.0991 0.6500 Uiso . . . . . .
H891 H 0.9098 0.6462 0.7891 0.0991 0.3500 Uiso . . . . . .
H892 H 1.0020 0.5988 0.7717 0.0991 0.3500 Uiso . . . . . .
H401 H 1.0737 0.6336 0.8104 0.1034 0.6500 Uiso . . . . . .
H402 H 1.0302 0.5519 0.7996 0.1034 0.6500 Uiso . . . . . .
H403 H 1.0868 0.5924 0.7515 0.1034 0.6500 Uiso . . . . . .
H901 H 1.0327 0.7260 0.7598 0.1023 0.3500 Uiso . . . . . .
H902 H 0.9357 0.7322 0.7172 0.1023 0.3500 Uiso . . . . . .
H903 H 1.0280 0.6849 0.6998 0.1023 0.3500 Uiso . . . . . .
H411 H 0.9510 0.4746 0.7184 0.0764 1.0000 Uiso . . . . . .
H412 H 0.8380 0.4610 0.6967 0.0764 1.0000 Uiso . . . . . .
H421 H 0.8673 0.4216 0.7899 0.1069 1.0000 Uiso . . . . . .
H422 H 0.9041 0.5030 0.8083 0.1069 1.0000 Uiso . . . . . .
H423 H 0.7911 0.4893 0.7866 0.1069 1.0000 Uiso . . . . . .
H431 H 0.5869 0.8001 0.6672 0.0635 1.0000 Uiso . . . . . .
H432 H 0.4732 0.7836 0.6749 0.0635 1.0000 Uiso . . . . . .
H441 H 0.5461 0.8426 0.7556 0.0674 1.0000 Uiso . . . . . .
H442 H 0.6257 0.7774 0.7638 0.0674 1.0000 Uiso . . . . . .
H443 H 0.5120 0.7609 0.7716 0.0674 1.0000 Uiso . . . . . .
H451 H 0.5672 0.7004 0.5788 0.0829 1.0000 Uiso . . . . . .
H452 H 0.4569 0.6800 0.5920 0.0829 1.0000 Uiso . . . . . .
H461 H 0.5213 0.5873 0.5374 0.0911 1.0000 Uiso . . . . . .
H462 H 0.6102 0.5754 0.5851 0.0911 1.0000 Uiso . . . . . .
H463 H 0.4999 0.5551 0.5982 0.0911 1.0000 Uiso . . . . . .
H471 H 0.4832 0.6283 0.7488 0.0992 1.0000 Uiso . . . . . .
H472 H 0.4572 0.5793 0.6932 0.0992 1.0000 Uiso . . . . . .
H481 H 0.3171 0.6396 0.7192 0.1847 1.0000 Uiso . . . . . .
H482 H 0.3708 0.7179 0.7142 0.1847 1.0000 Uiso . . . . . .
H483 H 0.3448 0.6690 0.6586 0.1847 1.0000 Uiso . . . . . .
H501 H 1.2017 0.8088 0.7813 0.1204 0.6500 Uiso . . . . . .
H502 H 1.1482 0.7374 0.8044 0.1204 0.6500 Uiso . . . . . .
H503 H 1.0840 0.8059 0.7794 0.1204 0.6500 Uiso . . . . . .
H521 H 1.1920 0.7093 0.8171 0.0935 0.3500 Uiso . . . . . .
H522 H 1.2384 0.7863 0.7990 0.0935 0.3500 Uiso . . . . . .
H523 H 1.2413 0.7158 0.7582 0.0935 0.3500 Uiso . . . . . .
H541 H 0.3156 0.5823 0.8491 0.1404 0.5000 Uiso . . . . . .
H542 H 0.2700 0.6504 0.8815 0.1404 0.5000 Uiso . . . . . .
H543 H 0.3852 0.6490 0.8722 0.1404 0.5000 Uiso . . . . . .
H561 H 0.2220 0.6220 0.9024 0.1212 0.5000 Uiso . . . . . .
H562 H 0.3065 0.5914 0.8653 0.1212 0.5000 Uiso . . . . . .
H563 H 0.2264 0.5357 0.8874 0.1212 0.5000 Uiso . . . . . .
H601 H 1.1823 0.5222 1.0395 0.2025 0.5000 Uiso . . . . . .
H602 H 1.1138 0.5074 1.0903 0.2025 0.5000 Uiso . . . . . .
H603 H 1.1479 0.4396 1.0529 0.2025 0.5000 Uiso . . . . . .
H621 H 0.9567 0.4317 1.0552 0.1284 0.5000 Uiso . . . . . .
H631 H 0.8161 0.4492 0.9918 0.1392 0.5000 Uiso . . . . . .
H641 H 0.8223 0.5289 0.9139 0.1472 0.5000 Uiso . . . . . .
H651 H 0.9683 0.5920 0.8998 0.1466 0.5000 Uiso . . . . . .
H661 H 1.1067 0.5743 0.9630 0.1446 0.5000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Pt1 . P2 . 175.45(4) yes
P1 . Pt1 . C18 . 93.28(12) yes
P2 . Pt1 . C18 . 87.90(12) yes
P1 . Pt1 . C36 . 89.64(13) yes
P2 . Pt1 . C36 . 88.90(13) yes
C18 . Pt1 . C36 . 175.23(17) yes
N6 2_766 Fe2 . N4 2_766 161.82(13) yes
N6 2_766 Fe2 . N5 2_766 80.88(14) yes
N4 2_766 Fe2 . N5 2_766 80.96(14) yes
N6 2_766 Fe2 . N1 . 91.02(14) yes
N4 2_766 Fe2 . N1 . 91.89(13) yes
N5 2_766 Fe2 . N1 . 101.69(13) yes
N6 2_766 Fe2 . N2 . 97.04(13) yes
N4 2_766 Fe2 . N2 . 101.14(13) yes
N5 2_766 Fe2 . N2 . 177.00(14) yes
N1 . Fe2 . N2 . 80.45(13) yes
N6 2_766 Fe2 . N3 . 91.60(14) yes
N4 2_766 Fe2 . N3 . 91.22(14) yes
N5 2_766 Fe2 . N3 . 96.54(14) yes
N1 . Fe2 . N3 . 161.77(13) yes
N2 . Fe2 . N3 . 81.33(14) yes
Pt1 . P1 . C37 . 112.1(2) yes
Pt1 . P1 . C39 . 114.4(2) yes
C37 . P1 . C39 . 104.9(3) yes
Pt1 . P1 . C41 . 116.15(17) yes
C37 . P1 . C41 . 104.5(3) yes
C39 . P1 . C41 . 103.7(3) yes
Pt1 . P2 . C43 . 117.28(16) yes
Pt1 . P2 . C45 . 109.04(19) yes
C43 . P2 . C45 . 103.6(2) yes
Pt1 . P2 . C47 . 117.0(2) yes
C43 . P2 . C47 . 103.1(2) yes
C45 . P2 . C47 . 105.4(3) yes
Fe2 . N1 . C1 . 127.2(3) yes
Fe2 . N1 . C5 . 115.1(2) yes
C1 . N1 . C5 . 117.6(3) yes
Fe2 . N2 . C6 . 120.6(3) yes
Fe2 . N2 . C10 . 118.9(3) yes
C6 . N2 . C10 . 120.4(3) yes
Fe2 . N3 . C11 . 114.4(3) yes
Fe2 . N3 . C15 . 127.8(3) yes
C11 . N3 . C15 . 117.8(3) yes
Fe2 2_766 N4 . C19 . 127.6(3) yes
Fe2 2_766 N4 . C23 . 114.6(3) yes
C19 . N4 . C23 . 117.8(4) yes
Fe2 2_766 N5 . C24 . 119.2(3) yes
Fe2 2_766 N5 . C28 . 119.6(3) yes
C24 . N5 . C28 . 120.9(3) yes
Fe2 2_766 N6 . C29 . 115.1(3) yes
Fe2 2_766 N6 . C33 . 127.4(3) yes
C29 . N6 . C33 . 117.5(3) yes
C8 . O1 . C16 . 118.7(3) yes
C26 . O2 . C34 . 118.2(3) yes
N1 . C1 . C2 . 122.5(4) yes
N1 . C1 . H11 . 118.765 no
C2 . C1 . H11 . 118.763 no
C1 . C2 . C3 . 119.8(4) yes
C1 . C2 . H21 . 120.103 no
C3 . C2 . H21 . 120.113 no
C2 . C3 . C4 . 118.2(4) yes
C2 . C3 . H31 . 120.895 no
C4 . C3 . H31 . 120.924 no
C3 . C4 . C5 . 119.9(4) yes
C3 . C4 . H41 . 120.086 no
C5 . C4 . H41 . 120.046 no
C4 . C5 . N1 . 122.1(4) yes
C4 . C5 . C6 . 125.0(4) yes
N1 . C5 . C6 . 112.9(3) yes
C5 . C6 . N2 . 110.9(3) yes
C5 . C6 . C7 . 126.9(4) yes
N2 . C6 . C7 . 122.1(4) yes
C6 . C7 . C8 . 117.9(4) yes
C6 . C7 . H71 . 121.048 no
C8 . C7 . H71 . 121.073 no
C7 . C8 . O1 . 124.7(4) yes
C7 . C8 . C9 . 119.8(3) yes
O1 . C8 . C9 . 115.5(3) yes
C8 . C9 . C10 . 119.0(4) yes
C8 . C9 . H91 . 120.485 no
C10 . C9 . H91 . 120.473 no
C9 . C10 . N2 . 120.7(4) yes
C9 . C10 . C11 . 127.2(4) yes
N2 . C10 . C11 . 112.1(3) yes
C10 . C11 . N3 . 113.1(3) yes
C10 . C11 . C12 . 125.5(4) yes
N3 . C11 . C12 . 121.3(4) yes
C11 . C12 . C13 . 120.1(4) yes
C11 . C12 . H121 . 119.940 no
C13 . C12 . H121 . 119.965 no
C12 . C13 . C14 . 118.6(4) yes
C12 . C13 . H131 . 120.733 no
C14 . C13 . H131 . 120.669 no
C13 . C14 . C15 . 118.8(4) yes
C13 . C14 . H141 . 120.633 no
C15 . C14 . H141 . 120.591 no
C14 . C15 . N3 . 123.3(4) yes
C14 . C15 . H151 . 118.306 no
N3 . C15 . H151 . 118.358 no
O1 . C16 . C17 . 112.9(3) yes
O1 . C16 . H161 . 108.603 no
C17 . C16 . H161 . 108.605 no
O1 . C16 . H162 . 108.593 no
C17 . C16 . H162 . 108.613 no
H161 . C16 . H162 . 109.461 no
C16 . C17 . C18 . 174.0(5) yes
C17 . C18 . Pt1 . 174.2(4) yes
N4 . C19 . C20 . 122.8(4) yes
N4 . C19 . H191 . 118.591 no
C20 . C19 . H191 . 118.590 no
C19 . C20 . C21 . 119.1(4) yes
C19 . C20 . H201 . 120.419 no
C21 . C20 . H201 . 120.438 no
C20 . C21 . C22 . 118.9(4) yes
C20 . C21 . H211 . 120.554 no
C22 . C21 . H211 . 120.553 no
C21 . C22 . C23 . 119.3(4) yes
C21 . C22 . H221 . 120.361 no
C23 . C22 . H221 . 120.291 no
C22 . C23 . N4 . 122.0(4) yes
C22 . C23 . C24 . 124.5(4) yes
N4 . C23 . C24 . 113.5(4) yes
C23 . C24 . N5 . 111.4(3) yes
C23 . C24 . C25 . 127.9(4) yes
N5 . C24 . C25 . 120.7(4) yes
C24 . C25 . C26 . 118.4(4) yes
C24 . C25 . H251 . 120.781 no
C26 . C25 . H251 . 120.811 no
C25 . C26 . O2 . 114.3(4) yes
C25 . C26 . C27 . 121.2(4) yes
O2 . C26 . C27 . 124.5(4) yes
C26 . C27 . C28 . 116.7(4) yes
C26 . C27 . H271 . 121.666 no
C28 . C27 . H271 . 121.665 no
C27 . C28 . N5 . 122.1(4) yes
C27 . C28 . C29 . 126.5(4) yes
N5 . C28 . C29 . 111.3(3) yes
C28 . C29 . N6 . 113.0(3) yes
C28 . C29 . C30 . 124.6(4) yes
N6 . C29 . C30 . 122.4(4) yes
C29 . C30 . C31 . 119.2(4) yes
C29 . C30 . H301 . 120.407 no
C31 . C30 . H301 . 120.430 no
C30 . C31 . C32 . 118.7(4) yes
C30 . C31 . H311 . 120.602 no
C32 . C31 . H311 . 120.709 no
C31 . C32 . C33 . 119.4(4) yes
C31 . C32 . H321 . 120.289 no
C33 . C32 . H321 . 120.272 no
C32 . C33 . N6 . 122.8(4) yes
C32 . C33 . H331 . 118.609 no
N6 . C33 . H331 . 118.596 no
O2 . C34 . C35 . 114.3(4) yes
O2 . C34 . H341 . 108.254 no
C35 . C34 . H341 . 108.227 no
O2 . C34 . H342 . 108.253 no
C35 . C34 . H342 . 108.217 no
H341 . C34 . H342 . 109.503 no
C34 . C35 . C36 . 177.0(5) yes
C35 . C36 . Pt1 . 176.7(4) yes
P1 . C37 . C38 . 111.7(4) yes
P1 . C37 . H371 . 108.932 no
C38 . C37 . H371 . 108.904 no
P1 . C37 . H372 . 108.946 no
C38 . C37 . H372 . 108.904 no
H371 . C37 . H372 . 109.442 no
C37 . C38 . H381 . 109.459 no
C37 . C38 . H382 . 109.440 no
H381 . C38 . H382 . 109.473 no
C37 . C38 . H383 . 109.452 no
H381 . C38 . H383 . 109.503 no
H382 . C38 . H383 . 109.500 no
P1 . C39 . C40 . 122.4(6) yes
P1 . C39 . C90 . 107.8(7) yes
P1 . C39 . H391 . 106.143 no
C40 . C39 . H391 . 106.118 no
P1 . C39 . H392 . 106.138 no
C40 . C39 . H392 . 106.160 no
H391 . C39 . H392 . 109.513 no
P1 . C39 . H891 . 109.893 no
C90 . C39 . H891 . 109.912 no
P1 . C39 . H892 . 109.858 no
C90 . C39 . H892 . 109.909 no
H391 . C39 . H892 . 105.714 no
H891 . C39 . H892 . 109.473 no
C39 . C40 . H401 . 109.484 no
C39 . C40 . H402 . 109.503 no
H401 . C40 . H402 . 109.534 no
C39 . C40 . H403 . 109.435 no
H892 . C40 . H403 . 108.147 no
H401 . C40 . H403 . 109.438 no
H402 . C40 . H403 . 109.432 no
C39 . C90 . H901 . 109.421 no
H392 . C90 . H901 . 110.973 no
C39 . C90 . H902 . 109.469 no
H901 . C90 . H902 . 109.524 no
C39 . C90 . H903 . 109.442 no
H901 . C90 . H903 . 109.452 no
H902 . C90 . H903 . 109.520 no
P1 . C41 . C42 . 112.9(4) yes
P1 . C41 . H411 . 108.606 no
C42 . C41 . H411 . 108.592 no
P1 . C41 . H412 . 108.633 no
C42 . C41 . H412 . 108.621 no
H411 . C41 . H412 . 109.475 no
C41 . C42 . H421 . 109.463 no
C41 . C42 . H422 . 109.482 no
H421 . C42 . H422 . 109.464 no
C41 . C42 . H423 . 109.466 no
H421 . C42 . H423 . 109.470 no
H422 . C42 . H423 . 109.483 no
P2 . C43 . C44 . 112.9(4) yes
P2 . C43 . H431 . 108.603 no
C44 . C43 . H431 . 108.607 no
P2 . C43 . H432 . 108.625 no
C44 . C43 . H432 . 108.626 no
H431 . C43 . H432 . 109.477 no
C43 . C44 . H441 . 109.474 no
C43 . C44 . H442 . 109.495 no
H441 . C44 . H442 . 109.446 no
C43 . C44 . H443 . 109.487 no
H441 . C44 . H443 . 109.457 no
H442 . C44 . H443 . 109.467 no
P2 . C45 . C46 . 112.0(4) yes
P2 . C45 . H451 . 108.826 no
C46 . C45 . H451 . 108.855 no
P2 . C45 . H452 . 108.795 no
C46 . C45 . H452 . 108.832 no
H451 . C45 . H452 . 109.495 no
C45 . C46 . H461 . 109.412 no
C45 . C46 . H462 . 109.476 no
H461 . C46 . H462 . 109.476 no
C45 . C46 . H463 . 109.482 no
H461 . C46 . H463 . 109.453 no
H462 . C46 . H463 . 109.529 no
P2 . C47 . C48 . 114.5(6) yes
P2 . C47 . H471 . 108.185 no
C48 . C47 . H471 . 108.256 no
P2 . C47 . H472 . 108.194 no
C48 . C47 . H472 . 108.183 no
H471 . C47 . H472 . 109.465 no
C47 . C48 . H481 . 109.363 no
C47 . C48 . H482 . 109.408 no
H481 . C48 . H482 . 109.379 no
C47 . C48 . H483 . 109.527 no
H481 . C48 . H483 . 109.547 no
H482 . C48 . H483 . 109.603 no
F21 . P3 . F22 . 176.4(3) yes
F21 . P3 . F23 . 88.1(2) yes
F22 . P3 . F23 . 90.9(2) yes
F21 . P3 . F24 . 90.6(2) yes
F22 . P3 . F24 . 90.4(2) yes
F23 . P3 . F24 . 178.6(2) yes
F21 . P3 . F25 . 93.7(3) yes
F22 . P3 . F25 . 89.7(3) yes
F23 . P3 . F25 . 89.0(2) yes
F24 . P3 . F25 . 90.4(2) yes
F21 . P3 . F26 . 88.6(2) yes
F22 . P3 . F26 . 87.9(3) yes
F23 . P3 . F26 . 89.81(19) yes
F24 . P3 . F26 . 90.77(19) yes
F25 . P3 . F26 . 177.3(3) yes
F1 . P4 . F2 . 172.5(4) yes
F1 . P4 . F3 . 89.7(3) yes
F2 . P4 . F3 . 89.5(4) yes
F1 . P4 . F4 . 90.3(3) yes
F2 . P4 . F4 . 90.5(4) yes
F3 . P4 . F4 . 180.0(5) yes
F1 . P4 . F5 . 83.3(3) yes
F2 . P4 . F5 . 89.2(4) yes
F3 . P4 . F5 . 90.4(4) yes
F4 . P4 . F5 . 89.6(3) yes
F1 . P4 . F6 . 95.7(4) yes
F2 . P4 . F6 . 91.8(4) yes
F3 . P4 . F6 . 89.6(3) yes
F4 . P4 . F6 . 90.3(4) yes
F5 . P4 . F6 . 179.0(5) yes
F1 . P5 . F12 . 174.1(5) yes
F1 . P5 . F13 . 90.2(4) yes
F1 . P5 . F14 . 88.4(3) yes
F1 . P5 . F15 . 93.6(4) yes
F1 . P5 . F16 . 86.0(4) yes
F12 . P5 . F13 . 90.2(4) yes
F12 . P5 . F14 . 91.2(4) yes
F13 . P5 . F14 . 178.5(4) yes
F12 . P5 . F15 . 92.3(4) yes
F13 . P5 . F15 . 89.2(4) yes
F14 . P5 . F15 . 90.4(4) yes
F12 . P5 . F16 . 88.1(4) yes
F13 . P5 . F16 . 89.4(4) yes
F14 . P5 . F16 . 91.0(4) yes
F15 . P5 . F16 . 178.5(4) yes
N7 . C49 . C50 . 177.7(11) yes
C49 . C50 . H501 . 109.643 no
C49 . C50 . H502 . 109.603 no
H501 . C50 . H502 . 109.559 no
C49 . C50 . H503 . 109.393 no
H501 . C50 . H503 . 109.342 no
H502 . C50 . H503 . 109.286 no
N8 . C51 . C52 . 175(2) yes
C51 . C52 . H521 . 109.438 no
C51 . C52 . H522 . 109.159 no
H521 . C52 . H522 . 109.302 no
C51 . C52 . H523 . 109.546 no
H521 . C52 . H523 . 109.797 no
H522 . C52 . H523 . 109.582 no
N9 . C53 . C54 . 163(3) yes
C53 . C54 . H541 . 109.688 no
C53 . C54 . H542 . 110.038 no
H541 . C54 . H542 . 109.091 no
C53 . C54 . H543 . 109.858 no
H541 . C54 . H543 . 108.956 no
H542 . C54 . H543 . 109.186 no
N10 . C55 . C56 . 159(3) yes
C55 . C56 . H561 . 109.271 no
C55 . C56 . H562 . 109.430 no
H561 . C56 . H562 . 109.408 no
C55 . C56 . H563 . 109.661 no
H561 . C56 . H563 . 109.489 no
H562 . C56 . H563 . 109.568 no
C61 . C60 . H601 . 109.623 no
C61 . C60 . H602 . 109.500 no
C61 . C60 . H603 . 109.551 no
H601 . C60 . H603 . 109.491 no
H602 . C60 . H603 . 109.254 no
C60 . C61 . C62 . 120.6(8) yes
C60 . C61 . C66 . 120.3(8) yes
C62 . C61 . C66 . 119.2(6) yes
C61 . C62 . C63 . 119.7(7) yes
C61 . C62 . H621 . 120.181 no
C63 . C62 . H621 . 120.097 no
C62 . C63 . C64 . 120.4(7) yes
C62 . C63 . H631 . 119.839 no
C64 . C63 . H631 . 119.780 no
C63 . C64 . C65 . 119.8(7) yes
C63 . C64 . H641 . 120.164 no
C65 . C64 . H641 . 120.085 no
C64 . C65 . C66 . 119.3(7) yes
C64 . C65 . H651 . 120.421 no
C66 . C65 . H651 . 120.309 no
C61 . C66 . C65 . 121.7(7) yes
C61 . C66 . H661 . 119.104 no
C65 . C66 . H661 . 119.209 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . P1 . 2.3042(12) yes
Pt1 . P2 . 2.3068(12) yes
Pt1 . C18 . 2.003(5) yes
Pt1 . C36 . 1.992(5) yes
Fe2 . N6 2_766 1.971(3) yes
Fe2 . N4 2_766 1.965(3) yes
Fe2 . N5 2_766 1.892(3) yes
Fe2 . N1 . 1.975(3) yes
Fe2 . N2 . 1.888(3) yes
Fe2 . N3 . 1.981(3) yes
P1 . C37 . 1.815(5) yes
P1 . C39 . 1.831(6) yes
P1 . C41 . 1.822(5) yes
P2 . C43 . 1.827(5) yes
P2 . C45 . 1.830(5) yes
P2 . C47 . 1.825(6) yes
N1 . C1 . 1.351(5) yes
N1 . C5 . 1.369(5) yes
N2 . C6 . 1.340(5) yes
N2 . C10 . 1.358(5) yes
N3 . C11 . 1.377(5) yes
N3 . C15 . 1.340(5) yes
N4 . C19 . 1.348(5) yes
N4 . C23 . 1.368(5) yes
N5 . C24 . 1.347(5) yes
N5 . C28 . 1.340(5) yes
N6 . C29 . 1.359(5) yes
N6 . C33 . 1.350(5) yes
O1 . C8 . 1.349(4) yes
O1 . C16 . 1.446(5) yes
O2 . C26 . 1.358(4) yes
O2 . C34 . 1.455(6) yes
C1 . C2 . 1.380(6) yes
C1 . H11 . 1.000 no
C2 . C3 . 1.378(6) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.394(6) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.369(5) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.484(5) yes
C6 . C7 . 1.377(5) yes
C7 . C8 . 1.402(5) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.394(6) yes
C9 . C10 . 1.375(5) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.470(6) yes
C11 . C12 . 1.378(6) yes
C12 . C13 . 1.382(6) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.394(6) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.378(6) yes
C14 . H141 . 1.000 no
C15 . H151 . 1.000 no
C16 . C17 . 1.465(6) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.204(6) yes
C19 . C20 . 1.380(6) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.390(6) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.384(6) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.385(6) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.465(6) yes
C24 . C25 . 1.383(5) yes
C25 . C26 . 1.392(6) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.394(6) yes
C27 . C28 . 1.393(5) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.488(6) yes
C29 . C30 . 1.379(6) yes
C30 . C31 . 1.380(6) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.387(6) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.367(6) yes
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C34 . C35 . 1.469(7) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . C36 . 1.200(6) yes
C37 . C38 . 1.566(9) yes
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . C40 . 1.512(7) yes
C39 . C90 . 1.536(9) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H891 . 1.000 no
C39 . H892 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.001 no
C90 . H901 . 1.000 no
C90 . H902 . 0.999 no
C90 . H903 . 1.000 no
C41 . C42 . 1.520(7) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . C44 . 1.537(7) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . C46 . 1.525(8) yes
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . C48 . 1.531(9) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C48 . H481 . 1.001 no
C48 . H482 . 1.000 no
C48 . H483 . 0.998 no
P3 . F21 . 1.569(4) yes
P3 . F22 . 1.566(4) yes
P3 . F23 . 1.586(3) yes
P3 . F24 . 1.585(3) yes
P3 . F25 . 1.548(4) yes
P3 . F26 . 1.599(4) yes
F1 . P4 . 1.545(4) yes
F1 . P5 . 1.522(4) yes
P4 . F2 . 1.543(6) yes
P4 . F3 . 1.577(6) yes
P4 . F4 . 1.576(5) yes
P4 . F5 . 1.587(5) yes
P4 . F6 . 1.560(6) yes
P5 . F12 . 1.535(6) yes
P5 . F13 . 1.590(6) yes
P5 . F14 . 1.569(5) yes
P5 . F15 . 1.559(6) yes
P5 . F16 . 1.572(6) yes
N7 . C49 . 1.168(7) yes
C49 . C50 . 1.478(8) yes
C50 . H501 . 0.999 no
C50 . H502 . 1.000 no
C50 . H503 . 1.003 no
N8 . C51 . 1.197(9) yes
C51 . C52 . 1.498(10) yes
C52 . H521 . 1.000 no
C52 . H522 . 1.002 no
C52 . H523 . 0.996 no
N9 . C53 . 1.192(10) yes
C53 . C54 . 1.501(10) yes
C54 . H541 . 1.004 no
C54 . H542 . 1.001 no
C54 . H543 . 1.003 no
N10 . C55 . 1.176(10) yes
C55 . C56 . 1.494(10) yes
C56 . H561 . 1.001 no
C56 . H562 . 1.000 no
C56 . H563 . 0.999 no
C60 . C61 . 1.44(2) yes
C60 . H601 . 0.999 no
C60 . H602 . 1.002 no
C60 . H603 . 1.001 no
C61 . C62 . 1.373(9) yes
C61 . C66 . 1.389(9) yes
C62 . C63 . 1.403(10) yes
C62 . H621 . 1.001 no
C63 . C64 . 1.393(10) yes
C63 . H631 . 1.000 no
C64 . C65 . 1.377(10) yes
C64 . H641 . 1.000 no
C65 . C66 . 1.386(9) yes
C65 . H651 . 1.000 no
C66 . H661 . 1.000 no
