#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316606.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_4316606
loop_
_publ_author_name
'Joseph M. Zadrozny'
'Danna E. Freedman'
'David M. Jenkins'
'T. David Harris'
'Anthony T. Iavarone'
'Corine Mathonière'
'Rodolphe Clérac'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@chem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Slow Magnetic Relaxation and Charge-Transfer in Cyano-Bridged
 Coordination Clusters Incorporating [Re(CN)7]3-/4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8886
_journal_page_last               8896
_journal_paper_doi               10.1021/ic101132z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C31H28N6Ni), 4(F6 P), C4 H10 O, 3(C2 H3 N)'
_chemical_formula_sum            'C72 H75 F24 N15 Ni2 O P4'
_chemical_formula_weight         1863.709
_chemical_name_common            '[PY5Me2Ni(NCCH3)](PF6)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.777(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.369(5)
_cell_length_b                   15.229(3)
_cell_length_c                   24.496(5)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      19.971
_cell_measurement_theta_min      2.175
_cell_volume                     7946(3)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30902
_diffrn_reflns_theta_full        20.88
_diffrn_reflns_theta_max         20.88
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                5988
_reflns_number_total             8347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101132z_si_002_3.cif
_cod_data_source_block           '[(PY5Me2)Ni(MeCN)](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C72 H75 F24 N15 Ni2 O1 P4'
_cod_database_code               4316606
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.02171(3) 0.40700(5) 0.33693(3) 0.0235(3) Uani 1 1 d . . .
Ni2 Ni 0.40407(3) 0.41365(5) 0.22734(3) 0.0229(3) Uani 1 1 d . . .
P1 P -0.10774(8) 0.09432(11) 0.56827(7) 0.0339(5) Uani 1 1 d . . .
P2 P 0.22457(9) 0.90336(13) 0.11204(8) 0.0427(5) Uani 1 1 d . . .
P3 P 0.31423(10) 0.68515(13) 0.35613(9) 0.0466(6) Uani 1 1 d . . .
P4 P 0.33210(9) 0.13200(14) 0.37145(8) 0.0421(5) Uani 1 1 d . . .
F1 F -0.1469(2) 0.1555(3) 0.51735(16) 0.0663(13) Uani 1 1 d . . .
F2 F -0.0675(2) 0.0334(3) 0.61906(17) 0.0648(13) Uani 1 1 d . . .
F3 F -0.1296(3) 0.1500(3) 0.6122(2) 0.0975(19) Uani 1 1 d . . .
F4 F -0.16449(19) 0.0299(3) 0.5589(2) 0.0799(16) Uani 1 1 d . . .
F5 F -0.0506(2) 0.1585(3) 0.5763(2) 0.0828(16) Uani 1 1 d . . .
F6 F -0.0851(3) 0.0376(3) 0.5247(2) 0.0945(18) Uani 1 1 d . . .
F7 F 0.1960(2) 0.9615(4) 0.15122(19) 0.0874(16) Uani 1 1 d . . .
F8 F 0.2494(3) 0.8454(4) 0.0705(2) 0.113(2) Uani 1 1 d . . .
F9 F 0.1579(3) 0.8821(6) 0.0742(3) 0.163(4) Uani 1 1 d . . .
F10 F 0.2238(4) 0.9803(4) 0.0725(2) 0.158(3) Uani 1 1 d . . .
F11 F 0.2886(3) 0.9311(8) 0.1474(3) 0.235(6) Uani 1 1 d . . .
F12 F 0.2217(6) 0.8295(4) 0.1506(4) 0.241(6) Uani 1 1 d . . .
F13 F 0.2721(2) 0.6043(3) 0.3259(2) 0.0745(14) Uani 1 1 d . . .
F14 F 0.3116(2) 0.6525(3) 0.41654(18) 0.0766(14) Uani 1 1 d . . .
F15 F 0.3570(2) 0.7652(3) 0.38542(19) 0.0701(14) Uani 1 1 d . . .
F16 F 0.2535(2) 0.7420(3) 0.3495(2) 0.0785(15) Uani 1 1 d . . .
F17 F 0.3743(2) 0.6253(3) 0.3641(3) 0.0948(18) Uani 1 1 d . . .
F18 F 0.3186(3) 0.7158(3) 0.2963(2) 0.116(2) Uani 1 1 d . . .
F19 F 0.3046(2) 0.1550(4) 0.42157(17) 0.0890(18) Uani 1 1 d . A .
F20 F 0.3620(2) 0.1145(3) 0.32106(18) 0.0733(14) Uani 1 1 d . A .
F21 F 0.2661(5) 0.1205(13) 0.3261(5) 0.074(6) Uani 0.58(3) 1 d P A 1
F22 F 0.3309(12) 0.2306(7) 0.3575(6) 0.084(7) Uani 0.58(3) 1 d P A 1
F23 F 0.3990(5) 0.1372(18) 0.4153(5) 0.100(8) Uani 0.58(3) 1 d P A 1
F24 F 0.3312(11) 0.0279(7) 0.3805(8) 0.105(7) Uani 0.58(3) 1 d P A 1
F25 F 0.2847(12) 0.0657(17) 0.3539(16) 0.26(2) Uani 0.42(3) 1 d P A 2
F26 F 0.2788(17) 0.199(3) 0.3333(9) 0.15(2) Uani 0.42(3) 1 d P A 2
F27 F 0.3812(18) 0.2081(16) 0.387(2) 0.158(16) Uani 0.42(3) 1 d P A 2
F28 F 0.3780(12) 0.0703(18) 0.4103(7) 0.080(10) Uani 0.42(3) 1 d P A 2
N1 N -0.0706(3) 0.4142(3) 0.2835(2) 0.0313(14) Uani 1 1 d . . .
N2 N 0.1127(2) 0.4027(3) 0.39058(19) 0.0198(12) Uani 1 1 d . . .
N3 N 0.0028(2) 0.2953(3) 0.3793(2) 0.0265(13) Uani 1 1 d . . .
N4 N 0.0436(2) 0.3091(3) 0.2854(2) 0.0258(13) Uani 1 1 d . . .
N5 N 0.0047(2) 0.5029(3) 0.3921(2) 0.0248(13) Uani 1 1 d . . .
N6 N 0.0485(2) 0.5164(3) 0.2979(2) 0.0254(13) Uani 1 1 d . . .
N7 N 0.4366(2) 0.4054(3) 0.1579(2) 0.0203(12) Uani 1 1 d . . .
N8 N 0.4746(2) 0.5077(3) 0.2627(2) 0.0250(13) Uani 1 1 d . . .
N9 N 0.3346(2) 0.3206(3) 0.1893(2) 0.0247(12) Uani 1 1 d . . .
N10 N 0.3339(2) 0.4988(3) 0.1801(2) 0.0216(12) Uani 1 1 d . . .
N11 N 0.3744(2) 0.4222(3) 0.2990(2) 0.0293(13) Uani 1 1 d . . .
N12 N 0.4749(2) 0.3252(3) 0.2696(2) 0.0240(12) Uani 1 1 d . . .
N100 N 0.3820(3) 0.3184(5) 0.5358(3) 0.061(2) Uani 1 1 d . . .
N101 N 0.4157(4) 0.6356(6) 0.0280(4) 0.100(3) Uani 1 1 d . . .
N104 N 0.5078(4) 0.4643(7) 0.4218(5) 0.131(4) Uani 1 1 d . . .
C1 C 0.0294(3) 0.5276(4) 0.2414(3) 0.0340(17) Uani 1 1 d . . .
H1A H -0.0015 0.4886 0.2189 0.041 Uiso 1 1 calc R . .
C2 C 0.0515(3) 0.5919(4) 0.2136(3) 0.0388(18) Uani 1 1 d . . .
H2A H 0.0371 0.5966 0.1730 0.047 Uiso 1 1 calc R . .
C3 C 0.0953(3) 0.6491(5) 0.2462(3) 0.0400(19) Uani 1 1 d . . .
H3A H 0.1124 0.6938 0.2284 0.048 Uiso 1 1 calc R . .
C4 C 0.1141(3) 0.6415(4) 0.3050(3) 0.0339(17) Uani 1 1 d . . .
H4A H 0.1437 0.6816 0.3282 0.041 Uiso 1 1 calc R . .
C5 C 0.0894(3) 0.5743(4) 0.3299(3) 0.0292(17) Uani 1 1 d . . .
C6 C 0.1080(3) 0.5634(4) 0.3959(2) 0.0255(16) Uani 1 1 d . . .
C7 C 0.1507(3) 0.6411(4) 0.4245(3) 0.0339(17) Uani 1 1 d . . .
H7A H 0.1626 0.6349 0.4663 0.051 Uiso 1 1 calc R . .
H7B H 0.1280 0.6964 0.4131 0.051 Uiso 1 1 calc R . .
H7C H 0.1886 0.6411 0.4124 0.051 Uiso 1 1 calc R . .
C8 C 0.0480(3) 0.5652(4) 0.4141(3) 0.0248(16) Uani 1 1 d . . .
C9 C 0.0366(3) 0.6290(4) 0.4503(3) 0.0312(17) Uani 1 1 d . . .
H9A H 0.0672 0.6730 0.4660 0.037 Uiso 1 1 calc R . .
C10 C -0.0186(3) 0.6285(4) 0.4633(3) 0.0366(18) Uani 1 1 d . . .
H10A H -0.0259 0.6714 0.4887 0.044 Uiso 1 1 calc R . .
C11 C -0.0632(3) 0.5668(4) 0.4399(3) 0.0343(17) Uani 1 1 d . . .
H11A H -0.1022 0.5663 0.4478 0.041 Uiso 1 1 calc R . .
C12 C -0.0493(3) 0.5056(4) 0.4045(3) 0.0330(17) Uani 1 1 d . . .
H12A H -0.0801 0.4624 0.3879 0.040 Uiso 1 1 calc R . .
C13 C 0.1427(3) 0.4773(4) 0.4132(2) 0.0264(16) Uani 1 1 d . . .
C14 C 0.2033(3) 0.4739(4) 0.4499(3) 0.0291(16) Uani 1 1 d . . .
H14A H 0.2240 0.5263 0.4666 0.035 Uiso 1 1 calc R . .
C15 C 0.2334(3) 0.3949(4) 0.4621(3) 0.0317(17) Uani 1 1 d . . .
H15A H 0.2750 0.3923 0.4876 0.038 Uiso 1 1 calc R . .
C16 C 0.2040(3) 0.3200(4) 0.4380(3) 0.0280(16) Uani 1 1 d . . .
H16A H 0.2252 0.2652 0.4456 0.034 Uiso 1 1 calc R . .
C17 C 0.1429(3) 0.3246(4) 0.4025(2) 0.0281(16) Uani 1 1 d . . .
C18 C 0.1059(3) 0.2411(4) 0.3768(3) 0.0273(16) Uani 1 1 d . . .
C19 C 0.1485(3) 0.1604(4) 0.3964(3) 0.0438(19) Uani 1 1 d . . .
H19A H 0.1623 0.1572 0.4384 0.066 Uiso 1 1 calc R . .
H19B H 0.1853 0.1657 0.3828 0.066 Uiso 1 1 calc R . .
H19C H 0.1252 0.1071 0.3805 0.066 Uiso 1 1 calc R . .
C20 C 0.0845(3) 0.2454(4) 0.3108(3) 0.0276(16) Uani 1 1 d . . .
C21 C 0.1043(3) 0.1838(4) 0.2786(3) 0.0403(18) Uani 1 1 d . . .
H21A H 0.1341 0.1404 0.2971 0.048 Uiso 1 1 calc R . .
C22 C 0.0807(4) 0.1856(5) 0.2194(3) 0.047(2) Uani 1 1 d . . .
H22A H 0.0948 0.1446 0.1967 0.056 Uiso 1 1 calc R . .
C23 C 0.0364(3) 0.2480(5) 0.1939(3) 0.0424(19) Uani 1 1 d . . .
H23A H 0.0181 0.2499 0.1535 0.051 Uiso 1 1 calc R . .
C24 C 0.0197(3) 0.3069(4) 0.2284(3) 0.0354(17) Uani 1 1 d . . .
H24A H -0.0112 0.3495 0.2106 0.042 Uiso 1 1 calc R . .
C25 C 0.0479(3) 0.2336(4) 0.3968(3) 0.0271(16) Uani 1 1 d . . .
C26 C 0.0394(3) 0.1638(4) 0.4311(3) 0.0347(17) Uani 1 1 d . . .
H26A H 0.0718 0.1216 0.4449 0.042 Uiso 1 1 calc R . .
C27 C -0.0153(4) 0.1561(5) 0.4450(3) 0.0372(18) Uani 1 1 d . . .
H27A H -0.0204 0.1096 0.4690 0.045 Uiso 1 1 calc R . .
C28 C -0.0619(3) 0.2151(5) 0.4241(3) 0.0370(18) Uani 1 1 d . . .
H28A H -0.1011 0.2088 0.4314 0.044 Uiso 1 1 calc R . .
C29 C -0.0512(3) 0.2853(4) 0.3916(3) 0.0357(18) Uani 1 1 d . . .
H29A H -0.0834 0.3276 0.3777 0.043 Uiso 1 1 calc R . .
C30 C -0.1213(4) 0.4171(4) 0.2547(3) 0.0354(18) Uani 1 1 d . . .
C31 C -0.1884(3) 0.4220(5) 0.2165(3) 0.052(2) Uani 1 1 d . . .
C32 C 0.4652(3) 0.5757(4) 0.2929(3) 0.0276(16) Uani 1 1 d . . .
H32A H 0.4242 0.5841 0.2956 0.033 Uiso 1 1 calc R . .
C33 C 0.5102(3) 0.6343(4) 0.3201(3) 0.0316(17) Uani 1 1 d . . .
H33A H 0.5010 0.6813 0.3418 0.038 Uiso 1 1 calc R . .
C34 C 0.5690(3) 0.6234(4) 0.3152(3) 0.0387(18) Uani 1 1 d . . .
H34A H 0.6015 0.6640 0.3327 0.046 Uiso 1 1 calc R . .
C35 C 0.5807(3) 0.5524(4) 0.2845(3) 0.0342(17) Uani 1 1 d . . .
H35A H 0.6215 0.5432 0.2813 0.041 Uiso 1 1 calc R . .
C36 C 0.5323(3) 0.4952(4) 0.2586(3) 0.0259(16) Uani 1 1 d . . .
C37 C 0.5436(3) 0.4110(4) 0.2277(3) 0.0282(16) Uani 1 1 d . . .
C38 C 0.6122(3) 0.4089(4) 0.2262(3) 0.0374(18) Uani 1 1 d . . .
H38A H 0.6194 0.4586 0.2036 0.056 Uiso 1 1 calc R . .
H38B H 0.6198 0.3538 0.2087 0.056 Uiso 1 1 calc R . .
H38C H 0.6409 0.4130 0.2654 0.056 Uiso 1 1 calc R . .
C39 C 0.5327(3) 0.3325(4) 0.2632(3) 0.0256(16) Uani 1 1 d . . .
C40 C 0.5797(3) 0.2745(4) 0.2907(3) 0.0375(18) Uani 1 1 d . . .
H40A H 0.6197 0.2782 0.2848 0.045 Uiso 1 1 calc R . .
C41 C 0.5687(3) 0.2113(4) 0.3268(3) 0.0398(18) Uani 1 1 d . . .
H41A H 0.6012 0.1719 0.3462 0.048 Uiso 1 1 calc R . .
C42 C 0.5111(3) 0.2056(4) 0.3346(3) 0.0368(18) Uani 1 1 d . . .
H42A H 0.5025 0.1630 0.3595 0.044 Uiso 1 1 calc R . .
C43 C 0.4662(3) 0.2639(4) 0.3049(3) 0.0324(17) Uani 1 1 d . . .
H43A H 0.4258 0.2600 0.3099 0.039 Uiso 1 1 calc R . .
C44 C 0.4988(3) 0.4097(4) 0.1661(3) 0.0254(15) Uani 1 1 d . . .
C45 C 0.5212(3) 0.4148(4) 0.1187(3) 0.0374(18) Uani 1 1 d . . .
H45A H 0.5651 0.4184 0.1241 0.045 Uiso 1 1 calc R . .
C46 C 0.4798(3) 0.4146(4) 0.0646(3) 0.0422(19) Uani 1 1 d . . .
H46A H 0.4947 0.4187 0.0323 0.051 Uiso 1 1 calc R . .
C47 C 0.4167(3) 0.4085(4) 0.0569(3) 0.0326(17) Uani 1 1 d . . .
H47A H 0.3877 0.4075 0.0194 0.039 Uiso 1 1 calc R . .
C48 C 0.3957(3) 0.4037(4) 0.1046(3) 0.0264(16) Uani 1 1 d . . .
C49 C 0.3253(3) 0.3991(4) 0.0983(2) 0.0264(16) Uani 1 1 d . . .
C50 C 0.2872(3) 0.3906(4) 0.0354(2) 0.0346(17) Uani 1 1 d . . .
H50A H 0.2994 0.3367 0.0196 0.052 Uiso 1 1 calc R . .
H50B H 0.2953 0.4414 0.0141 0.052 Uiso 1 1 calc R . .
H50C H 0.2424 0.3880 0.0319 0.052 Uiso 1 1 calc R . .
C51 C 0.3061(3) 0.4840(4) 0.1238(3) 0.0239(15) Uani 1 1 d . . .
C52 C 0.2613(3) 0.5405(4) 0.0908(3) 0.0335(17) Uani 1 1 d . . .
H52A H 0.2419 0.5284 0.0513 0.040 Uiso 1 1 calc R . .
C53 C 0.2449(3) 0.6140(4) 0.1150(3) 0.0406(19) Uani 1 1 d . . .
H53A H 0.2162 0.6552 0.0920 0.049 Uiso 1 1 calc R . .
C54 C 0.2703(3) 0.6278(4) 0.1731(3) 0.0364(18) Uani 1 1 d . . .
H54A H 0.2577 0.6762 0.1915 0.044 Uiso 1 1 calc R . .
C55 C 0.3139(3) 0.5697(4) 0.2030(3) 0.0309(17) Uani 1 1 d . . .
H55A H 0.3317 0.5794 0.2430 0.037 Uiso 1 1 calc R . .
C56 C 0.3111(3) 0.3191(4) 0.1315(3) 0.0250(16) Uani 1 1 d . . .
C57 C 0.2727(3) 0.2513(4) 0.1041(3) 0.0349(17) Uani 1 1 d . . .
H57A H 0.2575 0.2497 0.0634 0.042 Uiso 1 1 calc R . .
C58 C 0.2563(3) 0.1858(4) 0.1358(3) 0.0393(18) Uani 1 1 d . . .
H58A H 0.2309 0.1382 0.1170 0.047 Uiso 1 1 calc R . .
C59 C 0.2770(3) 0.1898(5) 0.1943(3) 0.0385(18) Uani 1 1 d . . .
H59A H 0.2651 0.1465 0.2169 0.046 Uiso 1 1 calc R . .
C60 C 0.3154(3) 0.2583(4) 0.2194(3) 0.0324(17) Uani 1 1 d . . .
H60A H 0.3292 0.2620 0.2600 0.039 Uiso 1 1 calc R . .
C61 C 0.3666(3) 0.4265(4) 0.3429(3) 0.0306(17) Uani 1 1 d . . .
C62 C 0.3568(4) 0.4302(5) 0.3995(3) 0.051(2) Uani 1 1 d . . .
C100 C 0.4305(4) 0.3118(5) 0.5298(3) 0.052(2) Uani 1 1 d . . .
C101 C 0.4922(4) 0.3043(6) 0.5205(4) 0.079(3) Uani 1 1 d . . .
C102 C 0.3639(5) 0.6405(7) 0.0037(4) 0.080(3) Uani 1 1 d . . .
C103 C 0.2979(5) 0.6438(9) -0.0287(5) 0.145(6) Uani 1 1 d . . .
C105 C 0.5580(5) 0.4434(7) 0.4295(4) 0.079(3) Uani 1 1 d . . .
C106 C 0.6229(5) 0.4219(9) 0.4410(5) 0.123(5) Uani 1 1 d . . .
C107 C 0.1945(5) 0.0652(8) 0.7296(6) 0.104(4) Uani 1 1 d . . .
C108 C 0.1958(4) 0.0978(6) 0.7854(4) 0.074(3) Uani 1 1 d . . .
C109 C 0.1339(10) 0.0736(12) 0.6308(6) 0.202(9) Uani 1 1 d . . .
C110 C 0.1100(6) 0.1269(12) 0.5863(5) 0.167(7) Uani 1 1 d . . .
O100 O 0.1473(5) 0.1007(6) 0.6876(4) 0.153(4) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 N1 178.7(2) . . ?
N2 Ni1 N6 87.26(19) . . ?
N1 Ni1 N6 92.2(2) . . ?
N2 Ni1 N5 87.12(19) . . ?
N1 Ni1 N5 91.6(2) . . ?
N6 Ni1 N5 82.77(19) . . ?
N2 Ni1 N3 88.16(19) . . ?
N1 Ni1 N3 92.4(2) . . ?
N6 Ni1 N3 175.3(2) . . ?
N5 Ni1 N3 98.17(19) . . ?
N2 Ni1 N4 89.68(19) . . ?
N1 Ni1 N4 91.6(2) . . ?
N6 Ni1 N4 97.93(19) . . ?
N5 Ni1 N4 176.7(2) . . ?
N3 Ni1 N4 80.87(19) . . ?
N7 Ni2 N11 178.06(19) . . ?
N7 Ni2 N10 88.59(18) . . ?
N11 Ni2 N10 92.85(19) . . ?
N7 Ni2 N12 87.97(19) . . ?
N11 Ni2 N12 90.62(19) . . ?
N10 Ni2 N12 176.28(19) . . ?
N7 Ni2 N9 89.54(19) . . ?
N11 Ni2 N9 91.96(19) . . ?
N10 Ni2 N9 81.02(19) . . ?
N12 Ni2 N9 97.53(19) . . ?
N7 Ni2 N8 88.35(19) . . ?
N11 Ni2 N8 90.15(19) . . ?
N10 Ni2 N8 98.47(19) . . ?
N12 Ni2 N8 82.86(19) . . ?
N9 Ni2 N8 177.85(19) . . ?
F3 P1 F4 91.8(3) . . ?
F3 P1 F6 179.2(3) . . ?
F4 P1 F6 88.3(3) . . ?
F3 P1 F5 89.4(3) . . ?
F4 P1 F5 178.7(3) . . ?
F6 P1 F5 90.5(3) . . ?
F3 P1 F1 90.5(3) . . ?
F4 P1 F1 91.4(2) . . ?
F6 P1 F1 90.3(3) . . ?
F5 P1 F1 88.1(2) . . ?
F3 P1 F2 90.0(3) . . ?
F4 P1 F2 89.4(2) . . ?
F6 P1 F2 89.3(3) . . ?
F5 P1 F2 91.1(2) . . ?
F1 P1 F2 179.1(3) . . ?
F11 P2 F9 175.6(6) . . ?
F11 P2 F12 93.7(6) . . ?
F9 P2 F12 90.1(6) . . ?
F11 P2 F10 88.5(6) . . ?
F9 P2 F10 87.6(5) . . ?
F12 P2 F10 176.8(6) . . ?
F11 P2 F8 93.9(4) . . ?
F9 P2 F8 87.8(3) . . ?
F12 P2 F8 94.5(4) . . ?
F10 P2 F8 87.6(3) . . ?
F11 P2 F7 89.0(4) . . ?
F9 P2 F7 89.2(3) . . ?
F12 P2 F7 86.2(4) . . ?
F10 P2 F7 91.5(3) . . ?
F8 P2 F7 176.9(3) . . ?
F18 P3 F16 92.2(3) . . ?
F18 P3 F15 89.6(3) . . ?
F16 P3 F15 90.3(2) . . ?
F18 P3 F14 178.3(4) . . ?
F16 P3 F14 89.5(3) . . ?
F15 P3 F14 90.5(3) . . ?
F18 P3 F17 89.6(3) . . ?
F16 P3 F17 177.9(3) . . ?
F15 P3 F17 90.8(3) . . ?
F14 P3 F17 88.7(3) . . ?
F18 P3 F13 89.5(3) . . ?
F16 P3 F13 90.4(3) . . ?
F15 P3 F13 178.9(3) . . ?
F14 P3 F13 90.4(3) . . ?
F17 P3 F13 88.4(3) . . ?
F25 P4 F28 92.8(13) . . ?
F25 P4 F27 175.9(19) . . ?
F28 P4 F27 91.1(16) . . ?
F25 P4 F22 131.3(13) . . ?
F28 P4 F22 135.7(13) . . ?
F27 P4 F22 44.9(12) . . ?
F25 P4 F21 41.9(12) . . ?
F28 P4 F21 134.1(13) . . ?
F27 P4 F21 134.1(17) . . ?
F22 P4 F21 90.2(8) . . ?
F25 P4 F23 135.3(13) . . ?
F28 P4 F23 42.7(9) . . ?
F27 P4 F23 48.7(13) . . ?
F22 P4 F23 93.0(9) . . ?
F21 P4 F23 176.1(9) . . ?
F25 P4 F19 87.7(15) . . ?
F28 P4 F19 90.0(5) . . ?
F27 P4 F19 93.7(9) . . ?
F22 P4 F19 88.4(5) . . ?
F21 P4 F19 94.0(4) . . ?
F23 P4 F19 88.4(5) . . ?
F25 P4 F24 45.9(10) . . ?
F28 P4 F24 47.6(9) . . ?
F27 P4 F24 137.7(16) . . ?
F22 P4 F24 175.3(8) . . ?
F21 P4 F24 86.5(9) . . ?
F23 P4 F24 90.3(9) . . ?
F19 P4 F24 95.0(5) . . ?
F25 P4 F20 95.6(15) . . ?
F28 P4 F20 91.1(5) . . ?
F27 P4 F20 82.9(9) . . ?
F22 P4 F20 88.5(5) . . ?
F21 P4 F20 87.7(4) . . ?
F23 P4 F20 90.1(5) . . ?
F19 P4 F20 176.5(3) . . ?
F24 P4 F20 88.2(5) . . ?
F25 P4 F26 85.7(16) . . ?
F28 P4 F26 174.9(9) . . ?
F27 P4 F26 90.6(16) . . ?
F22 P4 F26 45.7(13) . . ?
F21 P4 F26 45.2(14) . . ?
F23 P4 F26 138.2(17) . . ?
F19 P4 F26 85.2(6) . . ?
F24 P4 F26 131.4(18) . . ?
F20 P4 F26 93.9(6) . . ?
C30 N1 Ni1 179.1(6) . . ?
C13 N2 C17 119.8(5) . . ?
C13 N2 Ni1 120.3(4) . . ?
C17 N2 Ni1 119.8(4) . . ?
C29 N3 C25 119.1(5) . . ?
C29 N3 Ni1 122.4(4) . . ?
C25 N3 Ni1 118.5(4) . . ?
C24 N4 C20 117.5(5) . . ?
C24 N4 Ni1 123.6(4) . . ?
C20 N4 Ni1 118.9(4) . . ?
C12 N5 C8 118.6(5) . . ?
C12 N5 Ni1 121.5(4) . . ?
C8 N5 Ni1 119.9(4) . . ?
C1 N6 C5 118.0(5) . . ?
C1 N6 Ni1 122.1(4) . . ?
C5 N6 Ni1 119.7(4) . . ?
C44 N7 C48 120.8(5) . . ?
C44 N7 Ni2 119.1(4) . . ?
C48 N7 Ni2 119.9(4) . . ?
C32 N8 C36 118.2(5) . . ?
C32 N8 Ni2 122.2(4) . . ?
C36 N8 Ni2 119.4(4) . . ?
C56 N9 C60 118.1(5) . . ?
C56 N9 Ni2 118.5(4) . . ?
C60 N9 Ni2 123.2(4) . . ?
C51 N10 C55 116.7(5) . . ?
C51 N10 Ni2 119.8(4) . . ?
C55 N10 Ni2 123.5(4) . . ?
C61 N11 Ni2 170.5(5) . . ?
C43 N12 C39 117.9(5) . . ?
C43 N12 Ni2 122.4(4) . . ?
C39 N12 Ni2 119.6(4) . . ?
N6 C1 C2 124.1(6) . . ?
N6 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.8(6) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N6 C5 C4 121.3(6) . . ?
N6 C5 C6 117.3(5) . . ?
C4 C5 C6 121.4(6) . . ?
C13 C6 C8 110.6(5) . . ?
C13 C6 C5 109.6(5) . . ?
C8 C6 C5 108.7(5) . . ?
C13 C6 C7 109.9(5) . . ?
C8 C6 C7 109.1(5) . . ?
C5 C6 C7 108.9(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 120.0(6) . . ?
N5 C8 C6 117.1(5) . . ?
C9 C8 C6 122.9(6) . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 117.2(6) . . ?
C10 C11 H11A 121.4 . . ?
C12 C11 H11A 121.4 . . ?
N5 C12 C11 124.1(6) . . ?
N5 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
N2 C13 C14 120.1(6) . . ?
N2 C13 C6 117.7(5) . . ?
C14 C13 C6 122.2(6) . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.1(6) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 120.9(6) . . ?
N2 C17 C18 117.7(5) . . ?
C16 C17 C18 121.3(6) . . ?
C25 C18 C19 110.3(5) . . ?
C25 C18 C20 108.5(5) . . ?
C19 C18 C20 109.0(5) . . ?
C25 C18 C17 109.5(5) . . ?
C19 C18 C17 109.0(5) . . ?
C20 C18 C17 110.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 121.2(6) . . ?
N4 C20 C18 117.6(5) . . ?
C21 C20 C18 121.2(6) . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 118.6(6) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C24 C23 C22 118.1(7) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
N4 C24 C23 124.6(7) . . ?
N4 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
N3 C25 C26 119.6(6) . . ?
N3 C25 C18 118.2(5) . . ?
C26 C25 C18 122.2(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 118.4(6) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
N3 C29 C28 122.7(6) . . ?
N3 C29 H29A 118.7 . . ?
C28 C29 H29A 118.7 . . ?
N1 C30 C31 179.4(8) . . ?
N8 C32 C33 124.6(6) . . ?
N8 C32 H32A 117.7 . . ?
C33 C32 H32A 117.7 . . ?
C32 C33 C34 117.8(6) . . ?
C32 C33 H33A 121.1 . . ?
C34 C33 H33A 121.1 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
N8 C36 C35 120.9(6) . . ?
N8 C36 C37 117.3(5) . . ?
C35 C36 C37 121.6(6) . . ?
C44 C37 C39 112.1(5) . . ?
C44 C37 C38 109.3(5) . . ?
C39 C37 C38 109.1(5) . . ?
C44 C37 C36 109.7(5) . . ?
C39 C37 C36 106.9(5) . . ?
C38 C37 C36 109.9(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C39 C40 120.2(6) . . ?
N12 C39 C37 116.8(5) . . ?
C40 C39 C37 123.0(6) . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 117.1(6) . . ?
C41 C42 H42A 121.5 . . ?
C43 C42 H42A 121.5 . . ?
N12 C43 C42 125.0(6) . . ?
N12 C43 H43A 117.5 . . ?
C42 C43 H43A 117.5 . . ?
N7 C44 C45 119.6(6) . . ?
N7 C44 C37 118.9(5) . . ?
C45 C44 C37 121.5(6) . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C45 C46 C47 120.1(6) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 119.1(6) . . ?
C46 C47 H47A 120.4 . . ?
C48 C47 H47A 120.4 . . ?
N7 C48 C47 120.7(6) . . ?
N7 C48 C49 118.0(5) . . ?
C47 C48 C49 121.2(6) . . ?
C50 C49 C48 110.2(5) . . ?
C50 C49 C56 108.8(5) . . ?
C48 C49 C56 110.6(5) . . ?
C50 C49 C51 109.9(5) . . ?
C48 C49 C51 108.9(5) . . ?
C56 C49 C51 108.5(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C52 121.5(6) . . ?
N10 C51 C49 116.9(5) . . ?
C52 C51 C49 121.6(5) . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 119.4(6) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C55 C54 C53 117.5(6) . . ?
C55 C54 H54A 121.2 . . ?
C53 C54 H54A 121.2 . . ?
N10 C55 C54 124.8(6) . . ?
N10 C55 H55A 117.6 . . ?
C54 C55 H55A 117.6 . . ?
N9 C56 C57 120.6(6) . . ?
N9 C56 C49 117.3(5) . . ?
C57 C56 C49 122.0(6) . . ?
C56 C57 C58 120.0(6) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C59 C58 C57 119.6(6) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C58 C59 C60 118.0(6) . . ?
C58 C59 H59A 121.0 . . ?
C60 C59 H59A 121.0 . . ?
N9 C60 C59 123.3(6) . . ?
N9 C60 H60A 118.3 . . ?
C59 C60 H60A 118.3 . . ?
N11 C61 C62 178.9(7) . . ?
N100 C100 C101 178.4(8) . . ?
N101 C102 C103 177.8(14) . . ?
N104 C105 C106 176.6(14) . . ?
O100 C107 C108 111.8(9) . . ?
C110 C109 O100 123.1(14) . . ?
C107 O100 C109 121.8(11) . . ?
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
Ni1 N2 2.060(5) . ?
Ni1 N1 2.083(6) . ?
Ni1 N6 2.098(5) . ?
Ni1 N5 2.101(5) . ?
Ni1 N3 2.101(5) . ?
Ni1 N4 2.105(5) . ?
Ni2 N7 2.049(5) . ?
Ni2 N11 2.062(6) . ?
Ni2 N10 2.091(5) . ?
Ni2 N12 2.096(5) . ?
Ni2 N9 2.098(5) . ?
Ni2 N8 2.111(5) . ?
P1 F3 1.561(4) . ?
P1 F4 1.565(4) . ?
P1 F6 1.573(5) . ?
P1 F5 1.574(4) . ?
P1 F1 1.589(4) . ?
P1 F2 1.593(4) . ?
P2 F11 1.491(6) . ?
P2 F9 1.531(6) . ?
P2 F12 1.482(6) . ?
P2 F10 1.516(5) . ?
P2 F8 1.571(5) . ?
P2 F7 1.577(5) . ?
P3 F18 1.569(5) . ?
P3 F16 1.577(5) . ?
P3 F15 1.580(4) . ?
P3 F14 1.580(4) . ?
P3 F17 1.586(5) . ?
P3 F13 1.589(4) . ?
P4 F25 1.433(16) . ?
P4 F28 1.498(12) . ?
P4 F27 1.562(18) . ?
P4 F22 1.538(11) . ?
P4 F21 1.564(11) . ?
P4 F23 1.555(10) . ?
P4 F19 1.571(4) . ?
P4 F24 1.603(10) . ?
P4 F20 1.595(4) . ?
P4 F26 1.630(17) . ?
N1 C30 1.140(8) . ?
N2 C13 1.351(7) . ?
N2 C17 1.354(7) . ?
N3 C29 1.340(7) . ?
N3 C25 1.350(7) . ?
N4 C24 1.336(8) . ?
N4 C20 1.348(7) . ?
N5 C12 1.335(7) . ?
N5 C8 1.345(7) . ?
N6 C1 1.329(7) . ?
N6 C5 1.339(7) . ?
N7 C44 1.344(7) . ?
N7 C48 1.347(7) . ?
N8 C32 1.327(7) . ?
N8 C36 1.338(7) . ?
N9 C56 1.350(7) . ?
N9 C60 1.351(7) . ?
N10 C51 1.348(7) . ?
N10 C55 1.356(7) . ?
N11 C61 1.144(7) . ?
N12 C43 1.326(7) . ?
N12 C39 1.356(7) . ?
N100 C100 1.143(9) . ?
N101 C102 1.132(11) . ?
N104 C105 1.128(12) . ?
C1 C2 1.368(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.550(8) . ?
C6 C13 1.517(8) . ?
C6 C8 1.539(8) . ?
C6 C7 1.548(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.390(8) . ?
C9 C10 1.366(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.363(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(8) . ?
C14 C15 1.367(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.358(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.544(8) . ?
C18 C25 1.525(8) . ?
C18 C19 1.539(8) . ?
C18 C20 1.542(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(8) . ?
C21 C22 1.385(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.360(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.403(8) . ?
C26 C27 1.369(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.353(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.397(9) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.509(10) . ?
C32 C33 1.356(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.548(8) . ?
C37 C44 1.536(9) . ?
C37 C39 1.540(8) . ?
C37 C38 1.547(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.381(8) . ?
C40 C41 1.380(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.361(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.372(8) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.402(8) . ?
C45 C46 1.365(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.368(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.386(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.538(8) . ?
C49 C50 1.522(8) . ?
C49 C56 1.552(8) . ?
C49 C51 1.552(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.379(8) . ?
C52 C53 1.369(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.354(8) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 C57 1.379(8) . ?
C57 C58 1.379(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.366(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.371(9) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.467(10) . ?
C100 C101 1.471(12) . ?
C102 C103 1.447(13) . ?
C105 C106 1.430(14) . ?
C107 O100 1.343(11) . ?
C107 C108 1.447(13) . ?
C109 C110 1.332(18) . ?
C109 O100 1.393(15) . ?
