#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306068.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_4306068
loop_
_publ_author_name
'Sónia A. Carabineiro'
'Ronan M. Bellabarba'
'Pedro T. Gomes'
'Sofia I. Pascu'
'Luís F. Veiros'
'Cristina Freire'
'Laura C. J. Pereira'
'Rui T. Henriques'
'M. Conceição Oliveira'
'John E. Warren'
_publ_section_title
;
Synthesis, Structure and Magnetic Behavior of Five-Coordinate
Bis(iminopyrrolyl) Complexes of Cobalt(II) containing PMe3 and THF Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8896
_journal_page_last               8911
_journal_paper_doi               10.1021/ic800992f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C37 H51 Co1 N4 P1'
_chemical_formula_sum            'C37 H51 Co N4 P'
_chemical_formula_weight         641.75
_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             06-11-22
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 110.7118(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.31940(10)
_cell_length_b                   40.7694(4)
_cell_length_c                   9.90740(10)
_cell_measurement_reflns_used    7595
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     3521.00(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15157
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.998
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0729
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000879
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.668 0.176E-01 0.526 0.220E-01 0.134 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0460
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0322
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              52
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                5007
_reflns_number_total             8009
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3272(3)
_cod_data_source_file            ic800992f_si_002_1.cif
_cod_data_source_block           compound_3a_sip54
_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 1 21/n 1 '
_cod_original_formula_sum        'C37 H51 Co1 N4 P1'
_cod_database_code               4306068
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
Co1 Co 0.68660(3) 0.127830(6) 0.02640(3) 0.0230 1.0000 Uani . . . . . .
P1 P 0.44466(5) 0.127998(13) -0.13552(5) 0.0260 1.0000 Uani . . . . . .
N1 N 0.63039(18) 0.10601(4) 0.17161(16) 0.0265 1.0000 Uani . . . . . .
N2 N 0.72675(17) 0.16592(4) 0.16986(16) 0.0237 1.0000 Uani . . . . . .
N3 N 0.75622(18) 0.14979(4) -0.11077(17) 0.0272 1.0000 Uani . . . . . .
N4 N 0.79495(18) 0.08876(4) -0.02583(18) 0.0290 1.0000 Uani . . . . . .
C1 C 0.5772(2) 0.07660(5) 0.1957(2) 0.0314 1.0000 Uani . . . . . .
C2 C 0.5527(3) 0.07694(5) 0.3266(2) 0.0378 1.0000 Uani . . . . . .
C3 C 0.5942(3) 0.10779(6) 0.3866(2) 0.0389 1.0000 Uani . . . . . .
C4 C 0.6417(2) 0.12552(5) 0.2889(2) 0.0291 1.0000 Uani . . . . . .
C5 C 0.6976(2) 0.15736(5) 0.2846(2) 0.0285 1.0000 Uani . . . . . .
C7 C 0.7426(2) 0.17922(5) -0.1761(2) 0.0323 1.0000 Uani . . . . . .
C8 C 0.8074(3) 0.17821(6) -0.2838(2) 0.0405 1.0000 Uani . . . . . .
C9 C 0.8641(3) 0.14672(6) -0.2837(2) 0.0402 1.0000 Uani . . . . . .
C10 C 0.8310(2) 0.12927(5) -0.1756(2) 0.0313 1.0000 Uani . . . . . .
C11 C 0.8528(2) 0.09692(5) -0.1233(2) 0.0333 1.0000 Uani . . . . . .
C13 C 0.7849(2) 0.19807(4) 0.16067(19) 0.0247 1.0000 Uani . . . . . .
C14 C 0.6902(2) 0.22597(5) 0.14072(19) 0.0261 1.0000 Uani . . . . . .
C15 C 0.7496(2) 0.25610(5) 0.1206(2) 0.0312 1.0000 Uani . . . . . .
C16 C 0.8978(3) 0.25920(5) 0.1211(2) 0.0334 1.0000 Uani . . . . . .
C17 C 0.9903(2) 0.23168(5) 0.1447(2) 0.0323 1.0000 Uani . . . . . .
C18 C 0.9369(2) 0.20091(5) 0.16459(19) 0.0257 1.0000 Uani . . . . . .
C19 C 0.8129(2) 0.05557(5) 0.0255(2) 0.0328 1.0000 Uani . . . . . .
C20 C 0.7382(2) 0.02972(5) -0.0675(3) 0.0383 1.0000 Uani . . . . . .
C21 C 0.7614(3) -0.00217(5) -0.0135(3) 0.0469 1.0000 Uani . . . . . .
C22 C 0.8505(3) -0.00845(6) 0.1276(3) 0.0506 1.0000 Uani . . . . . .
C23 C 0.9202(3) 0.01726(6) 0.2197(3) 0.0445 1.0000 Uani . . . . . .
C24 C 0.9029(2) 0.04951(5) 0.1704(3) 0.0367 1.0000 Uani . . . . . .
C25 C 0.5277(2) 0.22435(5) 0.1423(2) 0.0300 1.0000 Uani . . . . . .
C26 C 0.5207(2) 0.23591(6) 0.2874(2) 0.0369 1.0000 Uani . . . . . .
C27 C 0.4156(2) 0.24449(5) 0.0202(2) 0.0377 1.0000 Uani . . . . . .
C28 C 1.0429(2) 0.17129(5) 0.1987(2) 0.0312 1.0000 Uani . . . . . .
C29 C 1.1480(3) 0.17028(6) 0.1102(3) 0.0431 1.0000 Uani . . . . . .
C30 C 1.1359(3) 0.17077(6) 0.3603(3) 0.0526 1.0000 Uani . . . . . .
C31 C 0.9911(3) 0.07710(5) 0.2690(3) 0.0390 1.0000 Uani . . . . . .
C32 C 1.1522(3) 0.07894(7) 0.2631(3) 0.0575 1.0000 Uani . . . . . .
C33 C 0.9965(3) 0.07409(7) 0.4243(3) 0.0556 1.0000 Uani . . . . . .
C34 C 0.6339(3) 0.03535(5) -0.2228(3) 0.0468 1.0000 Uani . . . . . .
C35 C 0.7019(4) 0.02159(7) -0.3312(3) 0.0640 1.0000 Uani . . . . . .
C36 C 0.4738(3) 0.02095(7) -0.2524(3) 0.0641 1.0000 Uani . . . . . .
C37 C 0.3050(3) 0.09978(6) -0.1100(3) 0.0442 1.0000 Uani . . . . . .
C38 C 0.3438(3) 0.16695(5) -0.1557(2) 0.0367 1.0000 Uani . . . . . .
C39 C 0.4269(3) 0.12046(6) -0.3222(2) 0.0410 1.0000 Uani . . . . . .
H11 H 0.5596 0.0584 0.1294 0.0391 1.0000 Uiso . . . . . .
H21 H 0.5152 0.0591 0.3674 0.0471 1.0000 Uiso . . . . . .
H31 H 0.5906 0.1161 0.4771 0.0506 1.0000 Uiso . . . . . .
H51 H 0.7168 0.1724 0.3654 0.0357 1.0000 Uiso . . . . . .
H71 H 0.6952 0.1985 -0.1507 0.0394 1.0000 Uiso . . . . . .
H81 H 0.8113 0.1959 -0.3455 0.0499 1.0000 Uiso . . . . . .
H91 H 0.9160 0.1384 -0.3454 0.0501 1.0000 Uiso . . . . . .
H111 H 0.9107 0.0812 -0.1570 0.0414 1.0000 Uiso . . . . . .
H151 H 0.6871 0.2755 0.1059 0.0373 1.0000 Uiso . . . . . .
H161 H 0.9345 0.2805 0.1047 0.0414 1.0000 Uiso . . . . . .
H171 H 1.0946 0.2337 0.1456 0.0399 1.0000 Uiso . . . . . .
H211 H 0.7146 -0.0202 -0.0756 0.0568 1.0000 Uiso . . . . . .
H221 H 0.8643 -0.0309 0.1628 0.0603 1.0000 Uiso . . . . . .
H231 H 0.9835 0.0126 0.3201 0.0556 1.0000 Uiso . . . . . .
H251 H 0.4958 0.2010 0.1274 0.0349 1.0000 Uiso . . . . . .
H261 H 0.4182 0.2351 0.2894 0.0576 1.0000 Uiso . . . . . .
H262 H 0.5567 0.2592 0.3061 0.0580 1.0000 Uiso . . . . . .
H263 H 0.5852 0.2227 0.3675 0.0573 1.0000 Uiso . . . . . .
H271 H 0.3116 0.2412 0.0172 0.0536 1.0000 Uiso . . . . . .
H272 H 0.4385 0.2683 0.0342 0.0537 1.0000 Uiso . . . . . .
H273 H 0.4207 0.2381 -0.0729 0.0543 1.0000 Uiso . . . . . .
H281 H 0.9784 0.1503 0.1746 0.0390 1.0000 Uiso . . . . . .
H291 H 1.2065 0.1500 0.1327 0.0696 1.0000 Uiso . . . . . .
H292 H 1.2167 0.1889 0.1347 0.0696 1.0000 Uiso . . . . . .
H293 H 1.0856 0.1705 0.0065 0.0704 1.0000 Uiso . . . . . .
H301 H 1.2017 0.1520 0.3828 0.0759 1.0000 Uiso . . . . . .
H302 H 1.1992 0.1910 0.3886 0.0763 1.0000 Uiso . . . . . .
H303 H 1.0693 0.1694 0.4174 0.0761 1.0000 Uiso . . . . . .
H311 H 0.9368 0.0983 0.2285 0.0472 1.0000 Uiso . . . . . .
H321 H 1.2100 0.0966 0.3233 0.0914 1.0000 Uiso . . . . . .
H322 H 1.2059 0.0584 0.2975 0.0915 1.0000 Uiso . . . . . .
H323 H 1.1474 0.0828 0.1627 0.0921 1.0000 Uiso . . . . . .
H331 H 1.0448 0.0934 0.4822 0.0819 1.0000 Uiso . . . . . .
H332 H 1.0561 0.0548 0.4694 0.0816 1.0000 Uiso . . . . . .
H333 H 0.8937 0.0714 0.4290 0.0821 1.0000 Uiso . . . . . .
H341 H 0.6245 0.0595 -0.2379 0.0530 1.0000 Uiso . . . . . .
H351 H 0.6303 0.0254 -0.4294 0.0973 1.0000 Uiso . . . . . .
H352 H 0.8014 0.0327 -0.3189 0.0971 1.0000 Uiso . . . . . .
H353 H 0.7189 -0.0023 -0.3157 0.0968 1.0000 Uiso . . . . . .
H361 H 0.4039 0.0266 -0.3523 0.0924 1.0000 Uiso . . . . . .
H362 H 0.4808 -0.0026 -0.2454 0.0925 1.0000 Uiso . . . . . .
H363 H 0.4319 0.0290 -0.1816 0.0936 1.0000 Uiso . . . . . .
H371 H 0.3356 0.0770 -0.1168 0.0665 1.0000 Uiso . . . . . .
H372 H 0.2054 0.1039 -0.1827 0.0668 1.0000 Uiso . . . . . .
H373 H 0.2978 0.1029 -0.0146 0.0669 1.0000 Uiso . . . . . .
H381 H 0.3999 0.1836 -0.1842 0.0566 1.0000 Uiso . . . . . .
H382 H 0.2414 0.1653 -0.2306 0.0573 1.0000 Uiso . . . . . .
H383 H 0.3332 0.1735 -0.0642 0.0570 1.0000 Uiso . . . . . .
H391 H 0.4905 0.1363 -0.3505 0.0624 1.0000 Uiso . . . . . .
H392 H 0.3211 0.1223 -0.3876 0.0620 1.0000 Uiso . . . . . .
H393 H 0.4629 0.0987 -0.3298 0.0621 1.0000 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 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.2990 0.9730 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 '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'
P 0.0900 0.0950 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'
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 . Co1 . N1 . 93.75(5) yes
P1 . Co1 . N2 . 112.47(4) yes
N1 . Co1 . N2 . 82.09(6) yes
P1 . Co1 . N3 . 89.90(5) yes
N1 . Co1 . N3 . 176.35(7) yes
N2 . Co1 . N3 . 96.49(6) yes
P1 . Co1 . N4 . 106.29(5) yes
N1 . Co1 . N4 . 96.82(7) yes
N2 . Co1 . N4 . 141.22(6) yes
N3 . Co1 . N4 . 82.17(7) yes
Co1 . P1 . C37 . 118.88(8) yes
Co1 . P1 . C38 . 115.32(7) yes
C37 . P1 . C38 . 101.52(11) yes
Co1 . P1 . C39 . 115.45(8) yes
C37 . P1 . C39 . 102.78(11) yes
C38 . P1 . C39 . 100.23(10) yes
Co1 . N1 . C1 . 139.45(14) yes
Co1 . N1 . C4 . 113.87(12) yes
C1 . N1 . C4 . 106.65(16) yes
Co1 . N2 . C5 . 110.99(12) yes
Co1 . N2 . C13 . 129.02(11) yes
C5 . N2 . C13 . 119.94(15) yes
Co1 . N3 . C7 . 139.12(14) yes
Co1 . N3 . C10 . 113.46(13) yes
C7 . N3 . C10 . 107.03(16) yes
Co1 . N4 . C11 . 111.00(13) yes
Co1 . N4 . C19 . 130.56(13) yes
C11 . N4 . C19 . 118.43(17) yes
N1 . C1 . C2 . 110.26(18) yes
N1 . C1 . H11 . 123.2 no
C2 . C1 . H11 . 126.5 no
C1 . C2 . C3 . 107.16(18) yes
C1 . C2 . H21 . 126.1 no
C3 . C2 . H21 . 126.7 no
C2 . C3 . C4 . 106.31(18) yes
C2 . C3 . H31 . 128.2 no
C4 . C3 . H31 . 125.5 no
C3 . C4 . N1 . 109.61(18) yes
C3 . C4 . C5 . 135.20(19) yes
N1 . C4 . C5 . 115.18(16) yes
C4 . C5 . N2 . 117.81(17) yes
C4 . C5 . H51 . 121.2 no
N2 . C5 . H51 . 120.9 no
N3 . C7 . C8 . 110.29(19) yes
N3 . C7 . H71 . 124.6 no
C8 . C7 . H71 . 125.1 no
C7 . C8 . C9 . 107.08(19) yes
C7 . C8 . H81 . 126.2 no
C9 . C8 . H81 . 126.7 no
C8 . C9 . C10 . 106.35(18) yes
C8 . C9 . H91 . 126.9 no
C10 . C9 . H91 . 126.8 no
C9 . C10 . N3 . 109.25(19) yes
C9 . C10 . C11 . 135.47(19) yes
N3 . C10 . C11 . 115.26(16) yes
C10 . C11 . N4 . 117.96(17) yes
C10 . C11 . H111 . 121.3 no
N4 . C11 . H111 . 120.8 no
N2 . C13 . C14 . 120.98(16) yes
N2 . C13 . C18 . 118.20(16) yes
C14 . C13 . C18 . 120.74(17) yes
C13 . C14 . C15 . 118.16(17) yes
C13 . C14 . C25 . 122.64(17) yes
C15 . C14 . C25 . 119.20(17) yes
C14 . C15 . C16 . 121.79(18) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 118.3 no
C15 . C16 . C17 . 119.19(18) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 121.4 no
C16 . C17 . C18 . 121.54(18) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 118.9 no
C13 . C18 . C17 . 118.54(18) yes
C13 . C18 . C28 . 120.61(17) yes
C17 . C18 . C28 . 120.75(17) yes
N4 . C19 . C20 . 120.30(19) yes
N4 . C19 . C24 . 118.73(18) yes
C20 . C19 . C24 . 121.0(2) yes
C19 . C20 . C21 . 118.2(2) yes
C19 . C20 . C34 . 122.67(19) yes
C21 . C20 . C34 . 119.1(2) yes
C20 . C21 . C22 . 121.4(2) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C23 . 120.1(2) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.8(2) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.5 no
C19 . C24 . C23 . 118.5(2) yes
C19 . C24 . C31 . 121.11(19) yes
C23 . C24 . C31 . 120.2(2) yes
C14 . C25 . C26 . 111.61(16) yes
C14 . C25 . C27 . 111.87(17) yes
C26 . C25 . C27 . 109.45(16) yes
C14 . C25 . H251 . 106.6 no
C26 . C25 . H251 . 108.9 no
C27 . C25 . H251 . 108.2 no
C25 . C26 . H261 . 112.3 no
C25 . C26 . H262 . 110.0 no
H261 . C26 . H262 . 107.4 no
C25 . C26 . H263 . 112.1 no
H261 . C26 . H263 . 107.2 no
H262 . C26 . H263 . 107.6 no
C25 . C27 . H271 . 110.2 no
C25 . C27 . H272 . 111.2 no
H271 . C27 . H272 . 107.7 no
C25 . C27 . H273 . 110.8 no
H271 . C27 . H273 . 108.4 no
H272 . C27 . H273 . 108.3 no
C18 . C28 . C29 . 113.05(18) yes
C18 . C28 . C30 . 109.10(16) yes
C29 . C28 . C30 . 111.08(19) yes
C18 . C28 . H281 . 109.3 no
C29 . C28 . H281 . 106.6 no
C30 . C28 . H281 . 107.5 no
C28 . C29 . H291 . 108.3 no
C28 . C29 . H292 . 109.7 no
H291 . C29 . H292 . 109.9 no
C28 . C29 . H293 . 109.7 no
H291 . C29 . H293 . 109.0 no
H292 . C29 . H293 . 110.3 no
C28 . C30 . H301 . 109.6 no
C28 . C30 . H302 . 110.2 no
H301 . C30 . H302 . 109.3 no
C28 . C30 . H303 . 111.5 no
H301 . C30 . H303 . 107.7 no
H302 . C30 . H303 . 108.5 no
C24 . C31 . C32 . 109.04(19) yes
C24 . C31 . C33 . 113.9(2) yes
C32 . C31 . C33 . 111.1(2) yes
C24 . C31 . H311 . 107.1 no
C32 . C31 . H311 . 107.7 no
C33 . C31 . H311 . 107.6 no
C31 . C32 . H321 . 110.7 no
C31 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 108.6 no
C31 . C32 . H323 . 110.5 no
H321 . C32 . H323 . 108.5 no
H322 . C32 . H323 . 108.8 no
C31 . C33 . H331 . 111.6 no
C31 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 108.0 no
C31 . C33 . H333 . 111.8 no
H331 . C33 . H333 . 108.3 no
H332 . C33 . H333 . 107.2 no
C20 . C34 . C35 . 112.3(2) yes
C20 . C34 . C36 . 111.5(2) yes
C35 . C34 . C36 . 110.0(2) yes
C20 . C34 . H341 . 107.0 no
C35 . C34 . H341 . 107.0 no
C36 . C34 . H341 . 108.8 no
C34 . C35 . H351 . 109.4 no
C34 . C35 . H352 . 110.2 no
H351 . C35 . H352 . 109.1 no
C34 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.1 no
H352 . C35 . H353 . 109.6 no
C34 . C36 . H361 . 110.5 no
C34 . C36 . H362 . 109.4 no
H361 . C36 . H362 . 107.7 no
C34 . C36 . H363 . 110.2 no
H361 . C36 . H363 . 110.4 no
H362 . C36 . H363 . 108.6 no
P1 . C37 . H371 . 110.5 no
P1 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.9 no
P1 . C37 . H373 . 110.3 no
H371 . C37 . H373 . 108.0 no
H372 . C37 . H373 . 108.7 no
P1 . C38 . H381 . 109.7 no
P1 . C38 . H382 . 110.4 no
H381 . C38 . H382 . 108.2 no
P1 . C38 . H383 . 110.6 no
H381 . C38 . H383 . 108.9 no
H382 . C38 . H383 . 109.1 no
P1 . C39 . H391 . 109.4 no
P1 . C39 . H392 . 111.7 no
H391 . C39 . H392 . 109.3 no
P1 . C39 . H393 . 109.0 no
H391 . C39 . H393 . 108.7 no
H392 . C39 . H393 . 108.7 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
Co1 . P1 . 2.2581(5) yes
Co1 . N1 . 1.9153(15) yes
Co1 . N2 . 2.0482(15) yes
Co1 . N3 . 1.9218(15) yes
Co1 . N4 . 2.0481(16) yes
P1 . C37 . 1.821(2) yes
P1 . C38 . 1.820(2) yes
P1 . C39 . 1.824(2) yes
N1 . C1 . 1.350(2) yes
N1 . C4 . 1.381(2) yes
N2 . C5 . 1.307(2) yes
N2 . C13 . 1.433(2) yes
N3 . C7 . 1.348(3) yes
N3 . C10 . 1.384(2) yes
N4 . C11 . 1.305(2) yes
N4 . C19 . 1.434(3) yes
C1 . C2 . 1.395(3) yes
C1 . H11 . 0.967 no
C2 . C3 . 1.386(3) yes
C2 . H21 . 0.957 no
C3 . C4 . 1.399(3) yes
C3 . H31 . 0.970 no
C4 . C5 . 1.405(3) yes
C5 . H51 . 0.973 no
C7 . C8 . 1.400(3) yes
C7 . H71 . 0.979 no
C8 . C9 . 1.388(3) yes
C8 . H81 . 0.955 no
C9 . C10 . 1.408(3) yes
C9 . H91 . 0.965 no
C10 . C11 . 1.405(3) yes
C11 . H111 . 0.970 no
C13 . C14 . 1.410(3) yes
C13 . C18 . 1.408(3) yes
C14 . C15 . 1.390(3) yes
C14 . C25 . 1.522(3) yes
C15 . C16 . 1.386(3) yes
C15 . H151 . 0.962 no
C16 . C17 . 1.383(3) yes
C16 . H161 . 0.969 no
C17 . C18 . 1.389(3) yes
C17 . H171 . 0.972 no
C18 . C28 . 1.521(3) yes
C19 . C20 . 1.411(3) yes
C19 . C24 . 1.405(3) yes
C20 . C21 . 1.394(3) yes
C20 . C34 . 1.519(3) yes
C21 . C22 . 1.374(4) yes
C21 . H211 . 0.959 no
C22 . C23 . 1.391(4) yes
C22 . H221 . 0.972 no
C23 . C24 . 1.392(3) yes
C23 . H231 . 0.978 no
C24 . C31 . 1.525(3) yes
C25 . C26 . 1.536(3) yes
C25 . C27 . 1.528(3) yes
C25 . H251 . 0.994 no
C26 . H261 . 0.963 no
C26 . H262 . 1.000 no
C26 . H263 . 0.970 no
C27 . H271 . 0.968 no
C27 . H272 . 0.992 no
C27 . H273 . 0.976 no
C28 . C29 . 1.529(3) yes
C28 . C30 . 1.527(3) yes
C28 . H281 . 1.025 no
C29 . H291 . 0.971 no
C29 . H292 . 0.968 no
C29 . H293 . 0.985 no
C30 . H301 . 0.957 no
C30 . H302 . 0.995 no
C30 . H303 . 0.979 no
C31 . C32 . 1.525(3) yes
C31 . C33 . 1.526(3) yes
C31 . H311 . 1.008 no
C32 . H321 . 0.969 no
C32 . H322 . 0.972 no
C32 . H323 . 0.992 no
C33 . H331 . 0.985 no
C33 . H332 . 0.976 no
C33 . H333 . 0.981 no
C34 . C35 . 1.534(4) yes
C34 . C36 . 1.533(4) yes
C34 . H341 . 0.995 no
C35 . H351 . 0.978 no
C35 . H352 . 0.999 no
C35 . H353 . 0.989 no
C36 . H361 . 1.000 no
C36 . H362 . 0.964 no
C36 . H363 . 0.972 no
C37 . H371 . 0.981 no
C37 . H372 . 0.967 no
C37 . H373 . 0.980 no
C38 . H381 . 0.959 no
C38 . H382 . 0.983 no
C38 . H383 . 0.982 no
C39 . H391 . 0.981 no
C39 . H392 . 0.972 no
C39 . H393 . 0.959 no
