#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306069.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_4306069
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         'C54 H73 Co1 N6 P1'
_chemical_formula_sum            'C54 H73 Co N6 P'
_chemical_formula_weight         896.12
_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                 92.7610(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9676(2)
_cell_length_b                   30.2749(4)
_cell_length_c                   15.4792(3)
_cell_measurement_reflns_used    30960
_cell_measurement_temperature    180
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     5133.79(15)
_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
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34727
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1287
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003869
_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: 
 0.415 0.232 0.264 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0785
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0383
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3729
_reflns_number_total             9043
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.11681(17)
_oxford_structure_analysis_title '11221440 Compound X'
_cod_data_source_file            ic800992f_si_002_2.cif
_cod_data_source_block           compound_3a.L_js0510
_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        'C54 H73 Co1 N6 P1'
_cod_database_code               4306069
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 0.26753(4) 0.208058(16) 0.94472(3) 0.0307 1.0000 Uani . . . . . .
P1 P 0.06452(9) 0.21597(4) 0.92084(7) 0.0451 1.0000 Uani . . . . . .
N1 N 0.2513(3) 0.23576(9) 1.05548(19) 0.0319 1.0000 Uani . . . . . .
N2 N 0.2838(3) 0.15270(9) 1.01992(17) 0.0308 1.0000 Uani . . . . . .
N3 N 0.2960(3) 0.17974(10) 0.83676(18) 0.0351 1.0000 Uani . . . . . .
N4 N 0.3693(3) 0.25654(9) 0.89253(18) 0.0311 1.0000 Uani . . . . . .
N5 N 0.4353(3) 0.49729(10) 0.87649(18) 0.0389 1.0000 Uani . . . . . .
N6 N 0.3155(3) 0.50928(9) 1.04162(19) 0.0319 1.0000 Uani . . . . . .
C1 C 0.2265(3) 0.27591(12) 1.0876(3) 0.0396 1.0000 Uani . . . . . .
C2 C 0.2090(4) 0.27312(13) 1.1761(3) 0.0432 1.0000 Uani . . . . . .
C3 C 0.2247(4) 0.22944(13) 1.1992(2) 0.0434 1.0000 Uani . . . . . .
C4 C 0.2501(3) 0.20668(12) 1.1229(2) 0.0349 1.0000 Uani . . . . . .
C5 C 0.2725(3) 0.16208(12) 1.1012(2) 0.0338 1.0000 Uani . . . . . .
C7 C 0.2687(4) 0.14176(14) 0.7942(3) 0.0460 1.0000 Uani . . . . . .
C8 C 0.3203(4) 0.14130(14) 0.7140(2) 0.0500 1.0000 Uani . . . . . .
C9 C 0.3826(4) 0.18058(14) 0.7065(2) 0.0487 1.0000 Uani . . . . . .
C10 C 0.3670(3) 0.20419(13) 0.7831(2) 0.0396 1.0000 Uani . . . . . .
C11 C 0.4059(4) 0.24508(12) 0.8168(2) 0.0392 1.0000 Uani . . . . . .
C13 C 0.3080(3) 0.10796(11) 0.9965(2) 0.0319 1.0000 Uani . . . . . .
C14 C 0.2152(4) 0.07577(12) 0.9965(2) 0.0367 1.0000 Uani . . . . . .
C15 C 0.2432(4) 0.03296(12) 0.9727(2) 0.0437 1.0000 Uani . . . . . .
C16 C 0.3574(4) 0.02222(13) 0.9459(3) 0.0470 1.0000 Uani . . . . . .
C17 C 0.4464(4) 0.05431(13) 0.9431(3) 0.0445 1.0000 Uani . . . . . .
C18 C 0.4242(3) 0.09725(12) 0.9678(2) 0.0353 1.0000 Uani . . . . . .
C19 C 0.4068(3) 0.29800(12) 0.9291(2) 0.0325 1.0000 Uani . . . . . .
C20 C 0.4866(3) 0.29808(12) 1.0034(2) 0.0347 1.0000 Uani . . . . . .
C21 C 0.5181(4) 0.33804(13) 1.0415(3) 0.0431 1.0000 Uani . . . . . .
C22 C 0.4725(4) 0.37734(13) 1.0088(3) 0.0462 1.0000 Uani . . . . . .
C23 C 0.3961(4) 0.37741(14) 0.9358(3) 0.0481 1.0000 Uani . . . . . .
C24 C 0.3604(4) 0.33788(13) 0.8947(2) 0.0403 1.0000 Uani . . . . . .
C25 C 0.5262(3) 0.13094(13) 0.9701(2) 0.0414 1.0000 Uani . . . . . .
C26 C 0.6031(4) 0.12935(15) 0.8908(3) 0.0617 1.0000 Uani . . . . . .
C27 C 0.6052(5) 0.12576(18) 1.0529(3) 0.0787 1.0000 Uani . . . . . .
C28 C 0.0874(4) 0.08637(14) 1.0218(3) 0.0551 1.0000 Uani . . . . . .
C29 C 0.0621(5) 0.06816(18) 1.1110(3) 0.0846 1.0000 Uani . . . . . .
C30 C -0.0093(4) 0.06945(15) 0.9555(3) 0.0666 1.0000 Uani . . . . . .
C31 C 0.5442(3) 0.25573(13) 1.0354(2) 0.0419 1.0000 Uani . . . . . .
C32 C 0.5641(5) 0.25351(15) 1.1344(3) 0.0674 1.0000 Uani . . . . . .
C33 C 0.6631(4) 0.24819(16) 0.9904(4) 0.0745 1.0000 Uani . . . . . .
C34 C 0.2797(4) 0.33972(15) 0.8119(3) 0.0502 1.0000 Uani . . . . . .
C35 C 0.3536(5) 0.35455(18) 0.7355(3) 0.0731 1.0000 Uani . . . . . .
C36 C 0.1694(4) 0.37075(16) 0.8204(3) 0.0686 1.0000 Uani . . . . . .
C37 C -0.0231(4) 0.20847(17) 1.0165(3) 0.0686 1.0000 Uani . . . . . .
C38 C 0.0167(4) 0.27123(15) 0.8862(4) 0.0694 1.0000 Uani . . . . . .
C39 C -0.0167(4) 0.18207(15) 0.8411(3) 0.0690 1.0000 Uani . . . . . .
C101 C 0.4558(4) 0.49291(16) 0.7913(3) 0.0591 1.0000 Uani . . . . . .
C102 C 0.3465(5) 0.49577(19) 0.7457(3) 0.0752 1.0000 Uani . . . . . .
C103 C 0.2560(4) 0.50212(17) 0.8052(3) 0.0625 1.0000 Uani . . . . . .
C104 C 0.3127(3) 0.50294(13) 0.8861(2) 0.0397 1.0000 Uani . . . . . .
C105 C 0.2580(3) 0.50816(12) 0.9682(2) 0.0381 1.0000 Uani . . . . . .
C106 C 0.2439(3) 0.51445(12) 1.1166(2) 0.0361 1.0000 Uani . . . . . .
C107 C 0.2130(3) 0.55701(12) 1.1431(2) 0.0356 1.0000 Uani . . . . . .
C108 C 0.1442(4) 0.56071(13) 1.2169(3) 0.0484 1.0000 Uani . . . . . .
C109 C 0.1105(4) 0.52424(14) 1.2626(3) 0.0587 1.0000 Uani . . . . . .
C110 C 0.1453(4) 0.48295(14) 1.2361(3) 0.0582 1.0000 Uani . . . . . .
C111 C 0.2124(4) 0.47695(13) 1.1628(2) 0.0421 1.0000 Uani . . . . . .
C112 C 0.2468(4) 0.43108(13) 1.1336(3) 0.0516 1.0000 Uani . . . . . .
C113 C 0.3108(5) 0.40387(16) 1.2049(3) 0.0792 1.0000 Uani . . . . . .
C114 C 0.1376(6) 0.40662(17) 1.0933(4) 0.1013 1.0000 Uani . . . . . .
C115 C 0.2535(3) 0.59769(13) 1.0951(2) 0.0423 1.0000 Uani . . . . . .
C116 C 0.2996(5) 0.63425(14) 1.1550(3) 0.0671 1.0000 Uani . . . . . .
C117 C 0.1531(5) 0.61503(17) 1.0327(3) 0.0721 1.0000 Uani . . . . . .
H11 H 0.2217 0.3020 1.0541 0.0474 1.0000 Uiso R . . . . .
H21 H 0.1895 0.2962 1.2125 0.0533 1.0000 Uiso R . . . . .
H31 H 0.2192 0.2172 1.2541 0.0519 1.0000 Uiso R . . . . .
H51 H 0.2787 0.1401 1.1440 0.0411 1.0000 Uiso R . . . . .
H71 H 0.2209 0.1189 0.8160 0.0547 1.0000 Uiso R . . . . .
H81 H 0.3130 0.1187 0.6726 0.0594 1.0000 Uiso R . . . . .
H91 H 0.4276 0.1897 0.6603 0.0586 1.0000 Uiso R . . . . .
H111 H 0.4576 0.2633 0.7865 0.0476 1.0000 Uiso R . . . . .
H151 H 0.1835 0.0110 0.9737 0.0533 1.0000 Uiso R . . . . .
H161 H 0.3740 -0.0069 0.9300 0.0560 1.0000 Uiso R . . . . .
H171 H 0.5237 0.0467 0.9245 0.0527 1.0000 Uiso R . . . . .
H211 H 0.5706 0.3386 1.0914 0.0516 1.0000 Uiso R . . . . .
H221 H 0.4949 0.4041 1.0354 0.0560 1.0000 Uiso R . . . . .
H231 H 0.3663 0.4048 0.9137 0.0578 1.0000 Uiso R . . . . .
H251 H 0.4905 0.1604 0.9728 0.0498 1.0000 Uiso R . . . . .
H261 H 0.6575 0.1544 0.8914 0.0933 1.0000 Uiso R . . . . .
H262 H 0.6501 0.1024 0.8905 0.0928 1.0000 Uiso R . . . . .
H263 H 0.5496 0.1303 0.8393 0.0930 1.0000 Uiso R . . . . .
H271 H 0.6655 0.1484 1.0576 0.1167 1.0000 Uiso R . . . . .
H272 H 0.5545 0.1271 1.1017 0.1168 1.0000 Uiso R . . . . .
H273 H 0.6465 0.0978 1.0529 0.1166 1.0000 Uiso R . . . . .
H281 H 0.0808 0.1186 1.0253 0.0668 1.0000 Uiso R . . . . .
H291 H -0.0214 0.0752 1.1233 0.1286 1.0000 Uiso R . . . . .
H292 H 0.1167 0.0807 1.1550 0.1286 1.0000 Uiso R . . . . .
H293 H 0.0713 0.0364 1.1112 0.1285 1.0000 Uiso R . . . . .
H301 H -0.0889 0.0806 0.9689 0.0997 1.0000 Uiso R . . . . .
H302 H -0.0098 0.0377 0.9572 0.0993 1.0000 Uiso R . . . . .
H303 H 0.0103 0.0786 0.8988 0.1000 1.0000 Uiso R . . . . .
H311 H 0.4894 0.2313 1.0182 0.0494 1.0000 Uiso R . . . . .
H321 H 0.5923 0.2249 1.1527 0.0987 1.0000 Uiso R . . . . .
H322 H 0.6232 0.2749 1.1543 0.0988 1.0000 Uiso R . . . . .
H323 H 0.4883 0.2592 1.1610 0.0988 1.0000 Uiso R . . . . .
H331 H 0.6974 0.2202 1.0071 0.1118 1.0000 Uiso R . . . . .
H332 H 0.7213 0.2707 1.0084 0.1117 1.0000 Uiso R . . . . .
H333 H 0.6486 0.2491 0.9279 0.1121 1.0000 Uiso R . . . . .
H341 H 0.2476 0.3096 0.8007 0.0594 1.0000 Uiso R . . . . .
H351 H 0.3036 0.3551 0.6829 0.1095 1.0000 Uiso R . . . . .
H352 H 0.3857 0.3837 0.7478 0.1100 1.0000 Uiso R . . . . .
H353 H 0.4202 0.3346 0.7290 0.1096 1.0000 Uiso R . . . . .
H361 H 0.1172 0.3683 0.7686 0.1018 1.0000 Uiso R . . . . .
H362 H 0.1972 0.4008 0.8278 0.1019 1.0000 Uiso R . . . . .
H363 H 0.1244 0.3621 0.8693 0.1019 1.0000 Uiso R . . . . .
H371 H -0.0105 0.1796 1.0396 0.1029 1.0000 Uiso R . . . . .
H372 H 0.0009 0.2297 1.0588 0.1032 1.0000 Uiso R . . . . .
H373 H -0.1083 0.2120 1.0021 0.1029 1.0000 Uiso R . . . . .
H381 H 0.0504 0.2775 0.8316 0.1037 1.0000 Uiso R . . . . .
H382 H 0.0473 0.2922 0.9272 0.1037 1.0000 Uiso R . . . . .
H383 H -0.0690 0.2729 0.8813 0.1037 1.0000 Uiso R . . . . .
H391 H 0.0233 0.1837 0.7871 0.1016 1.0000 Uiso R . . . . .
H392 H -0.0986 0.1920 0.8331 0.1018 1.0000 Uiso R . . . . .
H393 H -0.0163 0.1520 0.8605 0.1017 1.0000 Uiso R . . . . .
H1011 H 0.5330 0.4890 0.7697 0.0716 1.0000 Uiso R . . . . .
H1021 H 0.3340 0.4937 0.6855 0.0910 1.0000 Uiso R . . . . .
H1031 H 0.1716 0.5054 0.7934 0.0749 1.0000 Uiso R . . . . .
H1051 H 0.1729 0.5103 0.9664 0.0464 1.0000 Uiso R . . . . .
H1081 H 0.1206 0.5887 1.2345 0.0590 1.0000 Uiso R . . . . .
H1091 H 0.0644 0.5275 1.3121 0.0718 1.0000 Uiso R . . . . .
H1101 H 0.1226 0.4584 1.2676 0.0706 1.0000 Uiso R . . . . .
H1121 H 0.3048 0.4348 1.0880 0.0618 1.0000 Uiso R . . . . .
H1131 H 0.3399 0.3764 1.1834 0.1195 1.0000 Uiso R . . . . .
H1132 H 0.3788 0.4199 1.2306 0.1199 1.0000 Uiso R . . . . .
H1133 H 0.2546 0.3979 1.2494 0.1198 1.0000 Uiso R . . . . .
H1141 H 0.1634 0.3794 1.0692 0.1507 1.0000 Uiso R . . . . .
H1142 H 0.0815 0.4003 1.1376 0.1506 1.0000 Uiso R . . . . .
H1143 H 0.0986 0.4244 1.0485 0.1509 1.0000 Uiso R . . . . .
H1151 H 0.3206 0.5885 1.0599 0.0511 1.0000 Uiso R . . . . .
H1161 H 0.3315 0.6583 1.1223 0.1014 1.0000 Uiso R . . . . .
H1162 H 0.2343 0.6446 1.1886 0.1018 1.0000 Uiso R . . . . .
H1163 H 0.3633 0.6227 1.1926 0.1018 1.0000 Uiso R . . . . .
H1171 H 0.1809 0.6408 1.0023 0.1077 1.0000 Uiso R . . . . .
H1172 H 0.0838 0.6230 1.0656 0.1078 1.0000 Uiso R . . . . .
H1173 H 0.1268 0.5927 0.9917 0.1079 1.0000 Uiso R . . . . .
H1 H 0.4941 0.4951 0.9198 0.0496 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 57.7998
0.0030 '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 0.1023 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'
Co 0.3494 0.9721 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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 . 88.08(9) yes
P1 . Co1 . N2 . 103.84(9) yes
N1 . Co1 . N2 . 81.91(11) yes
P1 . Co1 . N3 . 96.06(9) yes
N1 . Co1 . N3 . 175.85(13) yes
N2 . Co1 . N3 . 96.68(12) yes
P1 . Co1 . N4 . 114.52(9) yes
N1 . Co1 . N4 . 96.63(12) yes
N2 . Co1 . N4 . 141.57(12) yes
N3 . Co1 . N4 . 82.02(12) yes
Co1 . P1 . C37 . 114.21(15) yes
Co1 . P1 . C38 . 114.42(16) yes
C37 . P1 . C38 . 101.4(2) yes
Co1 . P1 . C39 . 120.18(17) yes
C37 . P1 . C39 . 102.9(2) yes
C38 . P1 . C39 . 101.2(2) yes
Co1 . N1 . C1 . 138.7(3) yes
Co1 . N1 . C4 . 113.8(2) yes
C1 . N1 . C4 . 106.9(3) yes
Co1 . N2 . C5 . 111.2(2) yes
Co1 . N2 . C13 . 130.1(2) yes
C5 . N2 . C13 . 118.6(3) yes
Co1 . N3 . C7 . 139.8(3) yes
Co1 . N3 . C10 . 113.9(2) yes
C7 . N3 . C10 . 106.3(3) yes
Co1 . N4 . C11 . 111.3(2) yes
Co1 . N4 . C19 . 129.0(2) yes
C11 . N4 . C19 . 119.6(3) yes
C101 . N5 . C104 . 109.1(3) yes
C101 . N5 . H1 . 124.4 no
C104 . N5 . H1 . 126.4 no
C105 . N6 . C106 . 117.1(3) yes
N1 . C1 . C2 . 110.4(3) yes
N1 . C1 . H11 . 124.0 no
C2 . C1 . H11 . 125.6 no
C1 . C2 . C3 . 107.0(3) yes
C1 . C2 . H21 . 126.6 no
C3 . C2 . H21 . 126.4 no
C2 . C3 . C4 . 106.2(3) yes
C2 . C3 . H31 . 127.3 no
C4 . C3 . H31 . 126.5 no
C3 . C4 . N1 . 109.6(3) yes
C3 . C4 . C5 . 135.2(4) yes
N1 . C4 . C5 . 115.2(3) yes
C4 . C5 . N2 . 117.6(3) yes
C4 . C5 . H51 . 121.0 no
N2 . C5 . H51 . 121.4 no
N3 . C7 . C8 . 110.7(4) yes
N3 . C7 . H71 . 124.4 no
C8 . C7 . H71 . 124.9 no
C7 . C8 . C9 . 106.9(3) yes
C7 . C8 . H81 . 126.2 no
C9 . C8 . H81 . 126.8 no
C8 . C9 . C10 . 106.7(3) yes
C8 . C9 . H91 . 127.2 no
C10 . C9 . H91 . 126.1 no
C9 . C10 . N3 . 109.3(4) yes
C9 . C10 . C11 . 135.9(4) yes
N3 . C10 . C11 . 114.8(3) yes
C10 . C11 . N4 . 117.9(3) yes
C10 . C11 . H111 . 121.1 no
N4 . C11 . H111 . 121.0 no
N2 . C13 . C14 . 120.8(3) yes
N2 . C13 . C18 . 118.7(3) yes
C14 . C13 . C18 . 120.4(3) yes
C13 . C14 . C15 . 118.5(4) yes
C13 . C14 . C28 . 122.2(3) yes
C15 . C14 . C28 . 119.2(3) yes
C14 . C15 . C16 . 121.1(4) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.0 no
C15 . C16 . C17 . 119.9(4) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.5 no
C16 . C17 . C18 . 121.3(4) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.5 no
C13 . C18 . C17 . 118.6(3) yes
C13 . C18 . C25 . 121.1(3) yes
C17 . C18 . C25 . 120.1(3) yes
N4 . C19 . C20 . 118.6(3) yes
N4 . C19 . C24 . 120.8(3) yes
C20 . C19 . C24 . 120.4(3) yes
C19 . C20 . C21 . 118.8(3) yes
C19 . C20 . C31 . 120.1(3) yes
C21 . C20 . C31 . 120.8(3) yes
C20 . C21 . C22 . 121.3(4) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C23 . 120.0(4) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 121.2(4) yes
C22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 119.9 no
C19 . C24 . C23 . 118.2(4) yes
C19 . C24 . C34 . 122.4(4) yes
C23 . C24 . C34 . 119.3(4) yes
C18 . C25 . C26 . 113.4(3) yes
C18 . C25 . C27 . 110.0(3) yes
C26 . C25 . C27 . 111.2(4) yes
C18 . C25 . H251 . 108.7 no
C26 . C25 . H251 . 107.5 no
C27 . C25 . H251 . 105.8 no
C25 . C26 . H261 . 109.4 no
C25 . C26 . H262 . 110.3 no
H261 . C26 . H262 . 109.6 no
C25 . C26 . H263 . 109.0 no
H261 . C26 . H263 . 109.6 no
H262 . C26 . H263 . 109.0 no
C25 . C27 . H271 . 110.8 no
C25 . C27 . H272 . 109.3 no
H271 . C27 . H272 . 109.6 no
C25 . C27 . H273 . 109.9 no
H271 . C27 . H273 . 108.0 no
H272 . C27 . H273 . 109.2 no
C14 . C28 . C29 . 111.7(4) yes
C14 . C28 . C30 . 112.2(3) yes
C29 . C28 . C30 . 109.7(4) yes
C14 . C28 . H281 . 107.3 no
C29 . C28 . H281 . 107.0 no
C30 . C28 . H281 . 108.7 no
C28 . C29 . H291 . 108.3 no
C28 . C29 . H292 . 111.3 no
H291 . C29 . H292 . 109.6 no
C28 . C29 . H293 . 109.8 no
H291 . C29 . H293 . 108.5 no
H292 . C29 . H293 . 109.2 no
C28 . C30 . H301 . 110.0 no
C28 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 109.7 no
C28 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 110.0 no
H302 . C30 . H303 . 108.4 no
C20 . C31 . C32 . 113.8(3) yes
C20 . C31 . C33 . 109.4(3) yes
C32 . C31 . C33 . 111.4(4) yes
C20 . C31 . H311 . 108.1 no
C32 . C31 . H311 . 107.1 no
C33 . C31 . H311 . 106.8 no
C31 . C32 . H321 . 111.2 no
C31 . C32 . H322 . 110.7 no
H321 . C32 . H322 . 108.2 no
C31 . C32 . H323 . 109.6 no
H321 . C32 . H323 . 108.0 no
H322 . C32 . H323 . 109.1 no
C31 . C33 . H331 . 110.0 no
C31 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 107.5 no
C31 . C33 . H333 . 110.3 no
H331 . C33 . H333 . 109.7 no
H332 . C33 . H333 . 109.9 no
C24 . C34 . C35 . 110.7(3) yes
C24 . C34 . C36 . 112.2(4) yes
C35 . C34 . C36 . 109.4(4) yes
C24 . C34 . H341 . 107.5 no
C35 . C34 . H341 . 109.3 no
C36 . C34 . H341 . 107.6 no
C34 . C35 . H351 . 111.0 no
C34 . C35 . H352 . 108.5 no
H351 . C35 . H352 . 109.8 no
C34 . C35 . H353 . 109.2 no
H351 . C35 . H353 . 109.3 no
H352 . C35 . H353 . 108.9 no
C34 . C36 . H361 . 108.7 no
C34 . C36 . H362 . 109.8 no
H361 . C36 . H362 . 110.0 no
C34 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 109.1 no
H362 . C36 . H363 . 109.7 no
P1 . C37 . H371 . 110.3 no
P1 . C37 . H372 . 109.8 no
H371 . C37 . H372 . 109.5 no
P1 . C37 . H373 . 110.2 no
H371 . C37 . H373 . 108.3 no
H372 . C37 . H373 . 108.7 no
P1 . C38 . H381 . 108.8 no
P1 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 108.6 no
P1 . C38 . H383 . 110.1 no
H381 . C38 . H383 . 110.2 no
H382 . C38 . H383 . 109.8 no
P1 . C39 . H391 . 109.5 no
P1 . C39 . H392 . 110.0 no
H391 . C39 . H392 . 109.8 no
P1 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 108.9 no
H392 . C39 . H393 . 109.3 no
N5 . C101 . C102 . 108.3(4) yes
N5 . C101 . H1011 . 123.8 no
C102 . C101 . H1011 . 127.9 no
C101 . C102 . C103 . 107.5(4) yes
C101 . C102 . H1021 . 126.4 no
C103 . C102 . H1021 . 126.1 no
C102 . C103 . C104 . 107.4(4) yes
C102 . C103 . H1031 . 127.6 no
C104 . C103 . H1031 . 125.1 no
C103 . C104 . N5 . 107.7(3) yes
C103 . C104 . C105 . 128.2(4) yes
N5 . C104 . C105 . 124.2(3) yes
C104 . C105 . N6 . 125.5(3) yes
C104 . C105 . H1051 . 116.0 no
N6 . C105 . H1051 . 118.4 no
N6 . C106 . C107 . 119.1(3) yes
N6 . C106 . C111 . 118.9(3) yes
C107 . C106 . C111 . 122.0(3) yes
C106 . C107 . C108 . 117.4(3) yes
C106 . C107 . C115 . 121.6(3) yes
C108 . C107 . C115 . 121.1(3) yes
C107 . C108 . C109 . 121.6(4) yes
C107 . C108 . H1081 . 118.6 no
C109 . C108 . H1081 . 119.7 no
C108 . C109 . C110 . 119.5(4) yes
C108 . C109 . H1091 . 120.3 no
C110 . C109 . H1091 . 120.2 no
C109 . C110 . C111 . 121.7(4) yes
C109 . C110 . H1101 . 119.0 no
C111 . C110 . H1101 . 119.2 no
C106 . C111 . C110 . 117.7(3) yes
C106 . C111 . C112 . 121.5(3) yes
C110 . C111 . C112 . 120.8(4) yes
C111 . C112 . C113 . 113.1(4) yes
C111 . C112 . C114 . 111.6(4) yes
C113 . C112 . C114 . 111.2(4) yes
C111 . C112 . H1121 . 106.9 no
C113 . C112 . H1121 . 107.0 no
C114 . C112 . H1121 . 106.7 no
C112 . C113 . H1131 . 111.6 no
C112 . C113 . H1132 . 110.4 no
H1131 . C113 . H1132 . 108.6 no
C112 . C113 . H1133 . 109.4 no
H1131 . C113 . H1133 . 108.8 no
H1132 . C113 . H1133 . 108.0 no
C112 . C114 . H1141 . 109.9 no
C112 . C114 . H1142 . 108.8 no
H1141 . C114 . H1142 . 108.7 no
C112 . C114 . H1143 . 109.8 no
H1141 . C114 . H1143 . 109.4 no
H1142 . C114 . H1143 . 110.3 no
C107 . C115 . C116 . 113.0(3) yes
C107 . C115 . C117 . 111.8(3) yes
C116 . C115 . C117 . 110.2(4) yes
C107 . C115 . H1151 . 106.8 no
C116 . C115 . H1151 . 108.1 no
C117 . C115 . H1151 . 106.6 no
C115 . C116 . H1161 . 110.5 no
C115 . C116 . H1162 . 109.6 no
H1161 . C116 . H1162 . 109.8 no
C115 . C116 . H1163 . 108.5 no
H1161 . C116 . H1163 . 108.9 no
H1162 . C116 . H1163 . 109.4 no
C115 . C117 . H1171 . 110.5 no
C115 . C117 . H1172 . 108.4 no
H1171 . C117 . H1172 . 109.2 no
C115 . C117 . H1173 . 111.1 no
H1171 . C117 . H1173 . 109.7 no
H1172 . C117 . H1173 . 107.8 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 . 2.2522(11) yes
Co1 . N1 . 1.925(3) yes
Co1 . N2 . 2.044(3) yes
Co1 . N3 . 1.917(3) yes
Co1 . N4 . 2.035(3) yes
P1 . C37 . 1.818(4) yes
P1 . C38 . 1.826(4) yes
P1 . C39 . 1.807(4) yes
N1 . C1 . 1.346(4) yes
N1 . C4 . 1.366(4) yes
N2 . C5 . 1.301(4) yes
N2 . C13 . 1.430(4) yes
N3 . C7 . 1.352(5) yes
N3 . C10 . 1.381(4) yes
N4 . C11 . 1.304(4) yes
N4 . C19 . 1.429(4) yes
N5 . C101 . 1.355(5) yes
N5 . C104 . 1.370(5) yes
N5 . H1 . 0.911 no
N6 . C105 . 1.274(5) yes
N6 . C106 . 1.441(4) yes
C1 . C2 . 1.395(5) yes
C1 . H11 . 0.944 no
C2 . C3 . 1.379(5) yes
C2 . H21 . 0.929 no
C3 . C4 . 1.407(5) yes
C3 . H31 . 0.931 no
C4 . C5 . 1.416(5) yes
C5 . H51 . 0.939 no
C7 . C8 . 1.389(5) yes
C7 . H71 . 0.939 no
C8 . C9 . 1.379(6) yes
C8 . H81 . 0.939 no
C9 . C10 . 1.402(5) yes
C9 . H91 . 0.931 no
C10 . C11 . 1.402(5) yes
C11 . H111 . 0.934 no
C13 . C14 . 1.409(5) yes
C13 . C18 . 1.407(5) yes
C14 . C15 . 1.386(5) yes
C14 . C28 . 1.508(5) yes
C15 . C16 . 1.377(5) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.379(6) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.380(5) yes
C17 . H171 . 0.937 no
C18 . C25 . 1.513(5) yes
C19 . C20 . 1.411(5) yes
C19 . C24 . 1.405(5) yes
C20 . C21 . 1.383(5) yes
C20 . C31 . 1.503(5) yes
C21 . C22 . 1.378(6) yes
C21 . H211 . 0.941 no
C22 . C23 . 1.374(6) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.402(5) yes
C23 . H231 . 0.949 no
C24 . C34 . 1.522(6) yes
C25 . C26 . 1.525(6) yes
C25 . C27 . 1.520(6) yes
C25 . H251 . 0.976 no
C26 . H261 . 0.965 no
C26 . H262 . 0.965 no
C26 . H263 . 0.966 no
C27 . H271 . 0.953 no
C27 . H272 . 0.960 no
C27 . H273 . 0.960 no
C28 . C29 . 1.525(6) yes
C28 . C30 . 1.529(6) yes
C28 . H281 . 0.981 no
C29 . H291 . 0.968 no
C29 . H292 . 0.963 no
C29 . H293 . 0.968 no
C30 . H301 . 0.967 no
C30 . H302 . 0.963 no
C30 . H303 . 0.954 no
C31 . C32 . 1.538(6) yes
C31 . C33 . 1.525(6) yes
C31 . H311 . 0.983 no
C32 . H321 . 0.959 no
C32 . H322 . 0.956 no
C32 . H323 . 0.961 no
C33 . H331 . 0.958 no
C33 . H332 . 0.964 no
C33 . H333 . 0.973 no
C34 . C35 . 1.533(6) yes
C34 . C36 . 1.542(6) yes
C34 . H341 . 0.990 no
C35 . H351 . 0.959 no
C35 . H352 . 0.965 no
C35 . H353 . 0.958 no
C36 . H361 . 0.965 no
C36 . H362 . 0.965 no
C36 . H363 . 0.960 no
C37 . H371 . 0.952 no
C37 . H372 . 0.945 no
C37 . H373 . 0.956 no
C38 . H381 . 0.957 no
C38 . H382 . 0.948 no
C38 . H383 . 0.941 no
C39 . H391 . 0.964 no
C39 . H392 . 0.950 no
C39 . H393 . 0.957 no
C101 . C102 . 1.364(6) yes
C101 . H1011 . 0.933 no
C102 . C103 . 1.400(6) yes
C102 . H1021 . 0.938 no
C103 . C104 . 1.371(6) yes
C103 . H1031 . 0.940 no
C104 . C105 . 1.440(5) yes
C105 . H1051 . 0.934 no
C106 . C107 . 1.399(5) yes
C106 . C111 . 1.395(5) yes
C107 . C108 . 1.403(5) yes
C107 . C115 . 1.516(5) yes
C108 . C109 . 1.371(5) yes
C108 . H1081 . 0.931 no
C109 . C110 . 1.375(6) yes
C109 . H1091 . 0.943 no
C110 . C111 . 1.394(5) yes
C110 . H1101 . 0.928 no
C111 . C112 . 1.514(5) yes
C112 . C113 . 1.521(6) yes
C112 . C114 . 1.516(7) yes
C112 . H1121 . 0.979 no
C113 . H1131 . 0.958 no
C113 . H1132 . 0.961 no
C113 . H1133 . 0.962 no
C114 . H1141 . 0.953 no
C114 . H1142 . 0.962 no
C114 . H1143 . 0.961 no
C115 . C116 . 1.515(5) yes
C115 . C117 . 1.523(6) yes
C115 . H1151 . 0.977 no
C116 . H1161 . 0.963 no
C116 . H1162 . 0.958 no
C116 . H1163 . 0.955 no
C117 . H1171 . 0.968 no
C117 . H1172 . 0.966 no
C117 . H1173 . 0.963 no
