#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306072.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_4306072
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         'C40 H54 Co N4 O'
_chemical_formula_sum            'C40 H54 Co N4 O'
_chemical_formula_weight         665.80
_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
_audit_creation_date             08-01-04
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 91.618(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.665(3)
_cell_length_b                   9.4940(12)
_cell_length_c                   18.167(3)
_cell_measurement_reflns_used    58945
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     3735.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58945
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_min         0.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1437
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.007480
_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: 
 1.34 0.113 1.01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0452
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0383
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3873
_reflns_number_total             6572
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3914(6)
_oxford_structure_analysis_title sac161
_cod_data_source_file            ic800992f_si_002_5.cif
_cod_data_source_block           polymorph_4b_I_sac161
_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/c 1 '
_cod_database_code               4306072
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_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 0.751742(15) -0.13577(4) 0.888901(18) 0.0264 1.0000 Uani . . . . . .
O1 O 0.75378(10) -0.3208(2) 0.95259(11) 0.0419 1.0000 Uani . . . . . .
N1 N 0.71479(9) -0.2304(2) 0.79872(11) 0.0278 1.0000 Uani . . . . . .
N2 N 0.83202(9) -0.1634(2) 0.82719(11) 0.0245 1.0000 Uani . . . . . .
N3 N 0.78824(9) -0.0137(2) 0.97015(11) 0.0289 1.0000 Uani . . . . . .
N4 N 0.67050(9) -0.0447(2) 0.92915(11) 0.0234 1.0000 Uani . . . . . .
C1 C 0.66078(12) -0.2845(3) 0.77225(15) 0.0359 1.0000 Uani . . . . . .
C2 C 0.66941(13) -0.3634(4) 0.70962(15) 0.0412 1.0000 Uani . . . . . .
C3 C 0.73225(14) -0.3593(3) 0.69594(15) 0.0400 1.0000 Uani . . . . . .
C4 C 0.75945(12) -0.2768(3) 0.75169(14) 0.0272 1.0000 Uani . . . . . .
C5 C 0.82160(12) -0.2342(3) 0.76695(14) 0.0281 1.0000 Uani . . . . . .
C6 C 0.87097(14) -0.2709(4) 0.71313(16) 0.0477 1.0000 Uani . . . . . .
C7 C 0.84265(11) 0.0152(3) 1.00495(15) 0.0329 1.0000 Uani . . . . . .
C8 C 0.83404(12) 0.0978(3) 1.06694(14) 0.0313 1.0000 Uani . . . . . .
C9 C 0.77074(11) 0.1214(3) 1.07089(12) 0.0262 1.0000 Uani . . . . . .
C10 C 0.74361(11) 0.0515(3) 1.01094(13) 0.0224 1.0000 Uani . . . . . .
C11 C 0.68078(11) 0.0366(3) 0.98588(13) 0.0225 1.0000 Uani . . . . . .
C12 C 0.63078(11) 0.1135(3) 1.02560(15) 0.0325 1.0000 Uani . . . . . .
C13 C 0.89121(11) -0.1026(3) 0.84390(13) 0.0256 1.0000 Uani . . . . . .
C14 C 0.93865(12) -0.1831(3) 0.87787(15) 0.0319 1.0000 Uani . . . . . .
C15 C 0.99366(12) -0.1151(3) 0.89795(16) 0.0390 1.0000 Uani . . . . . .
C16 C 1.00226(12) 0.0257(3) 0.88439(17) 0.0398 1.0000 Uani . . . . . .
C17 C 0.95564(13) 0.1037(3) 0.85079(17) 0.0385 1.0000 Uani . . . . . .
C18 C 0.89913(11) 0.0413(3) 0.83104(14) 0.0303 1.0000 Uani . . . . . .
C19 C 0.60984(11) -0.0547(3) 0.89544(15) 0.0290 1.0000 Uani . . . . . .
C20 C 0.59692(12) 0.0272(3) 0.83340(16) 0.0392 1.0000 Uani . . . . . .
C21 C 0.53867(14) 0.0134(4) 0.79849(18) 0.0520 1.0000 Uani . . . . . .
C22 C 0.49642(13) -0.0818(4) 0.82326(19) 0.0534 1.0000 Uani . . . . . .
C23 C 0.51056(13) -0.1651(3) 0.88338(19) 0.0455 1.0000 Uani . . . . . .
C24 C 0.56710(11) -0.1544(3) 0.92136(16) 0.0351 1.0000 Uani . . . . . .
C25 C 0.93072(13) -0.3382(3) 0.89579(19) 0.0459 1.0000 Uani . . . . . .
C26 C 0.98197(17) -0.4300(4) 0.8644(2) 0.0609 1.0000 Uani . . . . . .
C27 C 0.92759(17) -0.3595(4) 0.9787(2) 0.0647 1.0000 Uani . . . . . .
C28 C 0.84748(13) 0.1294(3) 0.79592(18) 0.0445 1.0000 Uani D U . . . .
C29 C 0.8617(4) 0.1759(9) 0.7195(5) 0.0559 0.5000 Uani D U . . . .
C30 C 0.8302(3) 0.2551(8) 0.8452(5) 0.0523 0.5000 Uani D U . . . .
C290 C 0.8478(4) 0.1143(8) 0.7118(5) 0.0496 0.5000 Uani D U . . . .
C300 C 0.8502(4) 0.2862(8) 0.8144(5) 0.0582 0.5000 Uani D U . . . .
C31 C 0.58167(13) -0.2504(3) 0.9869(2) 0.0509 1.0000 Uani . . . . . .
C32 C 0.53513(17) -0.2355(4) 1.0479(2) 0.0597 1.0000 Uani . . . . . .
C33 C 0.5851(2) -0.4035(4) 0.9633(3) 0.0947 1.0000 Uani . . . . . .
C34 C 0.64382(14) 0.1292(4) 0.80444(18) 0.0536 1.0000 Uani . . . . . .
C35 C 0.6493(2) 0.1214(5) 0.7205(2) 0.0772 1.0000 Uani . . . . . .
C36 C 0.6294(2) 0.2788(5) 0.8282(2) 0.0779 1.0000 Uani . . . . . .
C100 C 0.75839(17) -0.4614(4) 0.9216(2) 0.0560 1.0000 Uani D U . . . .
C201 C 0.7632(5) -0.5628(12) 0.9854(6) 0.0734 0.5000 Uani D U . . . .
C102 C 0.7744(4) -0.4839(10) 1.0478(5) 0.0593 0.5000 Uani D U . . . .
C103 C 0.75483(16) -0.3269(4) 1.03211(18) 0.0564 1.0000 Uani D U . . . .
C101 C 0.7389(4) -0.5553(11) 0.9846(5) 0.0634 0.5000 Uani D U . . . .
C202 C 0.7465(5) -0.4776(11) 1.0515(6) 0.0766 0.5000 Uani D U . . . .
H11 H 0.6228 -0.2679 0.7948 0.0514 1.0000 Uiso . . . . . .
H21 H 0.6385 -0.4128 0.6806 0.0594 1.0000 Uiso . . . . . .
H31 H 0.7529 -0.4044 0.6564 0.0596 1.0000 Uiso . . . . . .
H61 H 0.8544 -0.3022 0.6672 0.0886 1.0000 Uiso . . . . . .
H62 H 0.8971 -0.3425 0.7318 0.0930 1.0000 Uiso . . . . . .
H63 H 0.8969 -0.1912 0.7035 0.0926 1.0000 Uiso . . . . . .
H71 H 0.8807 -0.0172 0.9882 0.0500 1.0000 Uiso . . . . . .
H81 H 0.8656 0.1313 1.1009 0.0459 1.0000 Uiso . . . . . .
H91 H 0.7492 0.1737 1.1067 0.0395 1.0000 Uiso . . . . . .
H121 H 0.6475 0.1791 1.0613 0.0700 1.0000 Uiso . . . . . .
H122 H 0.6054 0.0499 1.0525 0.0699 1.0000 Uiso . . . . . .
H123 H 0.6041 0.1623 0.9923 0.0682 1.0000 Uiso . . . . . .
H151 H 1.0261 -0.1689 0.9206 0.0566 1.0000 Uiso . . . . . .
H161 H 1.0404 0.0709 0.8983 0.0583 1.0000 Uiso . . . . . .
H171 H 0.9626 0.2032 0.8411 0.0580 1.0000 Uiso . . . . . .
H211 H 0.5297 0.0730 0.7570 0.0750 1.0000 Uiso . . . . . .
H221 H 0.4568 -0.0904 0.8004 0.0773 1.0000 Uiso . . . . . .
H231 H 0.4804 -0.2324 0.9000 0.0651 1.0000 Uiso . . . . . .
H251 H 0.8913 -0.3708 0.8724 0.0663 1.0000 Uiso . . . . . .
H261 H 0.9743 -0.5292 0.8744 0.1046 1.0000 Uiso . . . . . .
H262 H 1.0215 -0.4039 0.8867 0.1048 1.0000 Uiso . . . . . .
H263 H 0.9845 -0.4175 0.8115 0.1047 1.0000 Uiso . . . . . .
H271 H 0.9218 -0.4582 0.9902 0.1147 1.0000 Uiso . . . . . .
H272 H 0.9658 -0.3282 1.0029 0.1113 1.0000 Uiso . . . . . .
H273 H 0.8937 -0.3049 0.9989 0.1121 1.0000 Uiso . . . . . .
H311 H 0.6225 -0.2234 1.0079 0.0690 1.0000 Uiso . . . . . .
H321 H 0.5499 -0.2947 1.0921 0.1080 1.0000 Uiso . . . . . .
H322 H 0.5301 -0.1389 1.0644 0.1103 1.0000 Uiso . . . . . .
H323 H 0.4956 -0.2734 1.0312 0.1062 1.0000 Uiso . . . . . .
H331 H 0.5912 -0.4664 1.0064 0.1661 1.0000 Uiso . . . . . .
H332 H 0.6174 -0.4176 0.9286 0.1657 1.0000 Uiso . . . . . .
H333 H 0.5451 -0.4287 0.9381 0.1584 1.0000 Uiso . . . . . .
H341 H 0.6844 0.1045 0.8268 0.0761 1.0000 Uiso . . . . . .
H351 H 0.6801 0.1875 0.7052 0.1326 1.0000 Uiso . . . . . .
H352 H 0.6615 0.0265 0.7062 0.1378 1.0000 Uiso . . . . . .
H353 H 0.6102 0.1459 0.6950 0.1382 1.0000 Uiso . . . . . .
H361 H 0.6566 0.3464 0.8064 0.1288 1.0000 Uiso . . . . . .
H362 H 0.6324 0.2881 0.8808 0.1325 1.0000 Uiso . . . . . .
H363 H 0.5873 0.3037 0.8141 0.1296 1.0000 Uiso . . . . . .
H1001 H 0.7972 -0.4693 0.8897 0.0700 0.5000 Uiso . . . . . .
H1002 H 0.7211 -0.4782 0.8917 0.0750 0.5000 Uiso . . . . . .
H1003 H 0.8009 -0.4809 0.9078 0.0740 0.5000 Uiso . . . . . .
H1004 H 0.7300 -0.4746 0.8738 0.0657 0.5000 Uiso . . . . . .
H2011 H 0.8062 -0.6025 0.9902 0.0853 0.5000 Uiso . . . . . .
H2012 H 0.7318 -0.6438 0.9783 0.0878 0.5000 Uiso . . . . . .
H1011 H 0.7523 -0.6605 0.9767 0.0763 0.5000 Uiso . . . . . .
H1012 H 0.6921 -0.5505 0.9928 0.0730 0.5000 Uiso . . . . . .
H1021 H 0.8214 -0.4960 1.0439 0.0733 0.5000 Uiso . . . . . .
H1022 H 0.7636 -0.5179 1.1028 0.0703 0.5000 Uiso . . . . . .
H2021 H 0.7747 -0.5037 1.0906 0.1007 0.5000 Uiso . . . . . .
H2022 H 0.7037 -0.4978 1.0669 0.0834 0.5000 Uiso . . . . . .
H1031 H 0.7843 -0.2553 1.0541 0.0712 0.5000 Uiso . . . . . .
H1032 H 0.7140 -0.3101 1.0536 0.0749 0.5000 Uiso . . . . . .
H1033 H 0.7954 -0.2885 1.0543 0.0675 0.5000 Uiso . . . . . .
H1034 H 0.7187 -0.2652 1.0513 0.0592 0.5000 Uiso . . . . . .
H281 H 0.8077 0.0900 0.8127 0.0576 0.5000 Uiso . . . . . .
H282 H 0.8091 0.0680 0.7906 0.0538 0.5000 Uiso . . . . . .
H2901 H 0.8154 0.1707 0.6864 0.0612 0.5000 Uiso . . . . . .
H2902 H 0.8910 0.1486 0.6932 0.0562 0.5000 Uiso . . . . . .
H2903 H 0.8442 0.0129 0.6961 0.0588 0.5000 Uiso . . . . . .
H291 H 0.8285 0.2347 0.6972 0.0676 0.5000 Uiso . . . . . .
H292 H 0.9008 0.2384 0.7212 0.0617 0.5000 Uiso . . . . . .
H293 H 0.8716 0.0921 0.6854 0.0604 0.5000 Uiso . . . . . .
H3001 H 0.8136 0.3347 0.7912 0.0657 0.5000 Uiso . . . . . .
H3002 H 0.8469 0.2966 0.8717 0.0620 0.5000 Uiso . . . . . .
H3003 H 0.8881 0.3281 0.7981 0.0662 0.5000 Uiso . . . . . .
H301 H 0.7953 0.3119 0.8247 0.0643 0.5000 Uiso . . . . . .
H302 H 0.8683 0.3176 0.8553 0.0607 0.5000 Uiso . . . . . .
H303 H 0.8168 0.2179 0.8953 0.0619 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'
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'
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'
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
O1 . Co1 . N1 . 94.40(9) yes
O1 . Co1 . N2 . 100.56(8) yes
N1 . Co1 . N2 . 80.05(8) yes
O1 . Co1 . N3 . 94.32(9) yes
N1 . Co1 . N3 . 171.28(9) yes
N2 . Co1 . N3 . 98.51(8) yes
O1 . Co1 . N4 . 98.99(8) yes
N1 . Co1 . N4 . 98.53(8) yes
N2 . Co1 . N4 . 160.45(8) yes
N3 . Co1 . N4 . 79.92(8) yes
Co1 . O1 . C100 . 123.70(18) yes
Co1 . O1 . C103 . 125.6(2) yes
C100 . O1 . C103 . 110.5(3) yes
Co1 . N1 . C1 . 141.07(18) yes
Co1 . N1 . C4 . 112.09(16) yes
C1 . N1 . C4 . 105.8(2) yes
Co1 . N2 . C5 . 112.68(16) yes
Co1 . N2 . C13 . 125.70(15) yes
C5 . N2 . C13 . 121.4(2) yes
Co1 . N3 . C7 . 141.03(18) yes
Co1 . N3 . C10 . 112.56(15) yes
C7 . N3 . C10 . 105.8(2) yes
Co1 . N4 . C11 . 113.05(15) yes
Co1 . N4 . C19 . 125.95(16) yes
C11 . N4 . C19 . 120.7(2) yes
N1 . C1 . C2 . 111.3(2) yes
N1 . C1 . H11 . 122.6 no
C2 . C1 . H11 . 126.1 no
C1 . C2 . C3 . 106.8(2) yes
C1 . C2 . H21 . 127.5 no
C3 . C2 . H21 . 125.8 no
C2 . C3 . C4 . 106.3(2) yes
C2 . C3 . H31 . 127.0 no
C4 . C3 . H31 . 126.7 no
C3 . C4 . N1 . 109.8(2) yes
C3 . C4 . C5 . 132.6(2) yes
N1 . C4 . C5 . 117.6(2) yes
C4 . C5 . N2 . 116.8(2) yes
C4 . C5 . C6 . 119.4(2) yes
N2 . C5 . C6 . 123.8(2) yes
C5 . C6 . H61 . 112.6 no
C5 . C6 . H62 . 111.3 no
H61 . C6 . H62 . 107.5 no
C5 . C6 . H63 . 111.3 no
H61 . C6 . H63 . 107.2 no
H62 . C6 . H63 . 106.6 no
N3 . C7 . C8 . 111.0(2) yes
N3 . C7 . H71 . 123.0 no
C8 . C7 . H71 . 126.0 no
C7 . C8 . C9 . 106.7(2) yes
C7 . C8 . H81 . 126.6 no
C9 . C8 . H81 . 126.6 no
C8 . C9 . C10 . 106.1(2) yes
C8 . C9 . H91 . 128.4 no
C10 . C9 . H91 . 125.5 no
C9 . C10 . N3 . 110.3(2) yes
C9 . C10 . C11 . 132.4(2) yes
N3 . C10 . C11 . 117.3(2) yes
C10 . C11 . N4 . 116.8(2) yes
C10 . C11 . C12 . 119.3(2) yes
N4 . C11 . C12 . 123.9(2) yes
C11 . C12 . H121 . 112.0 no
C11 . C12 . H122 . 111.6 no
H121 . C12 . H122 . 105.9 no
C11 . C12 . H123 . 111.4 no
H121 . C12 . H123 . 109.0 no
H122 . C12 . H123 . 106.6 no
N2 . C13 . C14 . 120.8(2) yes
N2 . C13 . C18 . 118.2(2) yes
C14 . C13 . C18 . 120.8(2) yes
C13 . C14 . C15 . 118.1(3) yes
C13 . C14 . C25 . 122.3(2) yes
C15 . C14 . C25 . 119.6(2) yes
C14 . C15 . C16 . 121.5(3) yes
C14 . C15 . H151 . 118.6 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.0(3) yes
C15 . C16 . H161 . 120.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 120.8(3) yes
C16 . C17 . H171 . 119.0 no
C18 . C17 . H171 . 120.2 no
C13 . C18 . C17 . 118.8(2) yes
C13 . C18 . C28 . 121.0(2) yes
C17 . C18 . C28 . 120.2(3) yes
N4 . C19 . C20 . 118.0(2) yes
N4 . C19 . C24 . 120.1(2) yes
C20 . C19 . C24 . 121.7(2) yes
C19 . C20 . C21 . 118.1(3) yes
C19 . C20 . C34 . 121.3(2) yes
C21 . C20 . C34 . 120.6(3) yes
C20 . C21 . C22 . 120.9(3) yes
C20 . C21 . H211 . 117.4 no
C22 . C21 . H211 . 121.7 no
C21 . C22 . C23 . 120.2(3) yes
C21 . C22 . H221 . 121.2 no
C23 . C22 . H221 . 118.5 no
C22 . C23 . C24 . 121.6(3) yes
C22 . C23 . H231 . 119.4 no
C24 . C23 . H231 . 119.0 no
C19 . C24 . C23 . 117.3(3) yes
C19 . C24 . C31 . 122.5(2) yes
C23 . C24 . C31 . 120.2(3) yes
C14 . C25 . C26 . 112.6(3) yes
C14 . C25 . C27 . 110.4(3) yes
C26 . C25 . C27 . 110.2(3) yes
C14 . C25 . H251 . 108.1 no
C26 . C25 . H251 . 106.7 no
C27 . C25 . H251 . 108.7 no
C25 . C26 . H261 . 110.5 no
C25 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 108.9 no
C25 . C26 . H263 . 111.1 no
H261 . C26 . H263 . 108.5 no
H262 . C26 . H263 . 107.8 no
C25 . C27 . H271 . 110.5 no
C25 . C27 . H272 . 110.3 no
H271 . C27 . H272 . 108.2 no
C25 . C27 . H273 . 110.8 no
H271 . C27 . H273 . 109.1 no
H272 . C27 . H273 . 107.8 no
C18 . C28 . C29 . 112.5(4) yes
C18 . C28 . C30 . 111.6(4) yes
C29 . C28 . C30 . 111.7(5) yes
C18 . C28 . C290 . 110.0(4) yes
C29 . C28 . C290 . 25.5(3) yes
C30 . C28 . C290 . 131.1(5) yes
C18 . C28 . C300 . 114.9(4) yes
C29 . C28 . C300 . 84.8(5) yes
C30 . C28 . C300 . 29.3(3) yes
C290 . C28 . C300 . 108.0(5) yes
C18 . C28 . H281 . 107.3 no
C29 . C28 . H281 . 126.7 no
C30 . C28 . H281 . 83.5 no
C290 . C28 . H281 . 107.4 no
C300 . C28 . H281 . 109.1 no
C18 . C28 . H282 . 108.3 no
C29 . C28 . H282 . 105.7 no
C30 . C28 . H282 . 106.6 no
C290 . C28 . H282 . 83.1 no
C300 . C28 . H282 . 127.2 no
H281 . C28 . H282 . 26.0 no
C28 . C29 . H2901 . 105.7 no
C28 . C29 . H2902 . 127.7 no
H2901 . C29 . H2902 . 110.3 no
C28 . C29 . H291 . 112.3 no
H2901 . C29 . H291 . 36.8 no
H2902 . C29 . H291 . 119.4 no
C28 . C29 . H292 . 109.3 no
H2901 . C29 . H292 . 137.6 no
H2902 . C29 . H292 . 64.3 no
H291 . C29 . H292 . 106.0 no
C28 . C29 . H293 . 112.3 no
H2901 . C29 . H293 . 81.2 no
H2902 . C29 . H293 . 41.8 no
H291 . C29 . H293 . 110.4 no
H292 . C29 . H293 . 106.1 no
C28 . C30 . C300 . 74.1(9) yes
C28 . C30 . H3001 . 94.5 no
C300 . C30 . H3001 . 51.2 no
C28 . C30 . H3002 . 133.8 no
C300 . C30 . H3002 . 89.6 no
H3001 . C30 . H3002 . 108.5 no
C28 . C30 . H301 . 113.4 no
C300 . C30 . H301 . 87.5 no
H3001 . C30 . H301 . 36.7 no
H3002 . C30 . H301 . 108.7 no
C28 . C30 . H302 . 110.0 no
C300 . C30 . H302 . 56.5 no
H3001 . C30 . H302 . 90.2 no
H3002 . C30 . H302 . 34.0 no
H301 . C30 . H302 . 110.6 no
C28 . C30 . H303 . 109.1 no
C300 . C30 . H303 . 161.6 no
H3001 . C30 . H303 . 143.3 no
H3002 . C30 . H303 . 75.1 no
H301 . C30 . H303 . 106.8 no
H302 . C30 . H303 . 106.6 no
C28 . C290 . H2901 . 113.1 no
C28 . C290 . H2902 . 108.7 no
H2901 . C290 . H2902 . 107.9 no
C28 . C290 . H2903 . 111.6 no
H2901 . C290 . H2903 . 109.7 no
H2902 . C290 . H2903 . 105.5 no
C28 . C290 . H291 . 96.7 no
H2901 . C290 . H291 . 33.9 no
H2902 . C290 . H291 . 86.8 no
H2903 . C290 . H291 . 142.7 no
C28 . C290 . H293 . 133.8 no
H2901 . C290 . H293 . 110.3 no
H2902 . C290 . H293 . 40.9 no
H2903 . C290 . H293 . 66.2 no
H291 . C290 . H293 . 110.9 no
C28 . C300 . C30 . 76.6(9) yes
C28 . C300 . H3001 . 109.3 no
C30 . C300 . H3001 . 91.6 no
C28 . C300 . H3002 . 107.8 no
C30 . C300 . H3002 . 42.7 no
H3001 . C300 . H3002 . 107.5 no
C28 . C300 . H3003 . 111.2 no
C30 . C300 . H3003 . 150.9 no
H3001 . C300 . H3003 . 110.6 no
H3002 . C300 . H3003 . 110.3 no
C28 . C300 . H301 . 101.3 no
C30 . C300 . H301 . 53.6 no
H3001 . C300 . H301 . 38.4 no
H3002 . C300 . H301 . 74.9 no
H3003 . C300 . H301 . 142.8 no
C28 . C300 . H302 . 121.8 no
C30 . C300 . H302 . 76.4 no
H3001 . C300 . H302 . 121.9 no
H3002 . C300 . H302 . 34.3 no
H3003 . C300 . H302 . 76.0 no
H301 . C300 . H302 . 102.3 no
C24 . C31 . C32 . 112.7(3) yes
C24 . C31 . C33 . 111.3(4) yes
C32 . C31 . C33 . 109.4(3) yes
C24 . C31 . H311 . 108.0 no
C32 . C31 . H311 . 107.4 no
C33 . C31 . H311 . 107.9 no
C31 . C32 . H321 . 108.7 no
C31 . C32 . H322 . 113.1 no
H321 . C32 . H322 . 108.1 no
C31 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 107.2 no
H322 . C32 . H323 . 110.0 no
C31 . C33 . H331 . 111.1 no
C31 . C33 . H332 . 111.1 no
H331 . C33 . H332 . 110.5 no
C31 . C33 . H333 . 108.1 no
H331 . C33 . H333 . 108.1 no
H332 . C33 . H333 . 107.7 no
C20 . C34 . C35 . 112.8(3) yes
C20 . C34 . C36 . 110.8(3) yes
C35 . C34 . C36 . 110.5(3) yes
C20 . C34 . H341 . 107.7 no
C35 . C34 . H341 . 107.8 no
C36 . C34 . H341 . 107.1 no
C34 . C35 . H351 . 109.2 no
C34 . C35 . H352 . 109.8 no
H351 . C35 . H352 . 109.1 no
C34 . C35 . H353 . 111.7 no
H351 . C35 . H353 . 107.8 no
H352 . C35 . H353 . 109.3 no
C34 . C36 . H361 . 111.9 no
C34 . C36 . H362 . 111.1 no
H361 . C36 . H362 . 108.9 no
C34 . C36 . H363 . 110.6 no
H361 . C36 . H363 . 108.1 no
H362 . C36 . H363 . 106.0 no
O1 . C100 . C201 . 107.1(5) yes
O1 . C100 . C101 . 102.9(5) yes
C201 . C100 . C101 . 20.2(5) yes
O1 . C100 . H1001 . 110.4 no
C201 . C100 . H1001 . 110.1 no
C101 . C100 . H1001 . 128.7 no
O1 . C100 . H1002 . 107.6 no
C201 . C100 . H1002 . 111.2 no
C101 . C100 . H1002 . 94.6 no
H1001 . C100 . H1002 . 110.4 no
O1 . C100 . H1003 . 110.4 no
C201 . C100 . H1003 . 91.8 no
C101 . C100 . H1003 . 111.4 no
H1001 . C100 . H1003 . 19.9 no
H1002 . C100 . H1003 . 126.6 no
O1 . C100 . H1004 . 112.4 no
C201 . C100 . H1004 . 125.6 no
C101 . C100 . H1004 . 112.5 no
H1001 . C100 . H1004 . 89.6 no
H1002 . C100 . H1004 . 21.3 no
H1003 . C100 . H1004 . 107.2 no
C100 . C201 . C102 . 107.0(8) yes
C100 . C201 . C202 . 104.9(8) yes
C102 . C201 . C202 . 24.1(5) yes
C100 . C201 . H2011 . 110.5 no
C102 . C201 . H2011 . 89.5 no
C202 . C201 . H2011 . 112.1 no
C100 . C201 . H2012 . 110.4 no
C102 . C201 . H2012 . 127.5 no
C202 . C201 . H2012 . 109.2 no
H2011 . C201 . H2012 . 109.7 no
C100 . C201 . H1011 . 118.3 no
C102 . C201 . H1011 . 133.9 no
C202 . C201 . H1011 . 125.7 no
H2011 . C201 . H1011 . 82.9 no
H2012 . C201 . H1011 . 27.2 no
C201 . C102 . C103 . 109.1(7) yes
C201 . C102 . C101 . 20.3(5) yes
C103 . C102 . C101 . 99.0(6) yes
C201 . C102 . H1021 . 91.9 no
C103 . C102 . H1021 . 110.8 no
C101 . C102 . H1021 . 112.2 no
C201 . C102 . H1022 . 124.2 no
C103 . C102 . H1022 . 112.8 no
C101 . C102 . H1022 . 116.5 no
H1021 . C102 . H1022 . 105.7 no
C201 . C102 . H2021 . 132.1 no
C103 . C102 . H2021 . 113.2 no
C101 . C102 . H2021 . 128.3 no
H1021 . C102 . H2021 . 93.3 no
H1022 . C102 . H2021 . 13.7 no
C102 . C103 . O1 . 102.5(4) yes
C102 . C103 . C202 . 22.9(4) yes
O1 . C103 . C202 . 106.1(5) yes
C102 . C103 . H1031 . 113.7 no
O1 . C103 . H1031 . 111.2 no
C202 . C103 . H1031 . 129.4 no
C102 . C103 . H1032 . 108.7 no
O1 . C103 . H1032 . 113.5 no
C202 . C103 . H1032 . 86.9 no
H1031 . C103 . H1032 . 107.4 no
C102 . C103 . H1033 . 92.4 no
O1 . C103 . H1033 . 111.7 no
C202 . C103 . H1033 . 111.0 no
H1031 . C103 . H1033 . 22.5 no
H1032 . C103 . H1033 . 123.6 no
C102 . C103 . H1034 . 132.1 no
O1 . C103 . H1034 . 108.7 no
C202 . C103 . H1034 . 111.3 no
H1031 . C103 . H1034 . 87.9 no
H1032 . C103 . H1034 . 24.8 no
H1033 . C103 . H1034 . 108.2 no
C102 . C101 . C100 . 99.3(7) yes
C102 . C101 . C202 . 23.7(5) yes
C100 . C101 . C202 . 108.1(7) yes
C102 . C101 . H2012 . 128.2 no
C100 . C101 . H2012 . 121.7 no
C202 . C101 . H2012 . 129.2 no
C102 . C101 . H1011 . 113.0 no
C100 . C101 . H1011 . 111.8 no
C202 . C101 . H1011 . 125.5 no
H2012 . C101 . H1011 . 26.4 no
C102 . C101 . H1012 . 110.4 no
C100 . C101 . H1012 . 112.3 no
C202 . C101 . H1012 . 86.8 no
H2012 . C101 . H1012 . 83.6 no
H1011 . C101 . H1012 . 109.8 no
C201 . C202 . C103 . 107.2(8) yes
C201 . C202 . C101 . 20.7(5) yes
C103 . C202 . C101 . 107.9(7) yes
C201 . C202 . H1022 . 114.9 no
C103 . C202 . H1022 . 120.8 no
C101 . C202 . H1022 . 126.1 no
C201 . C202 . H2021 . 106.9 no
C103 . C202 . H2021 . 110.3 no
C101 . C202 . H2021 . 123.6 no
H1022 . C202 . H2021 . 19.5 no
C201 . C202 . H2022 . 111.7 no
C103 . C202 . H2022 . 111.9 no
C101 . C202 . H2022 . 93.1 no
H1022 . C202 . H2022 . 89.4 no
H2021 . C202 . H2022 . 108.9 no
C100 . H1001 . H1003 . 70.8 no
C100 . H1002 . H1004 . 91.6 no
C100 . H1003 . H1001 . 89.2 no
C100 . H1004 . H1002 . 67.1 no
C201 . H2012 . C101 . 30.9 no
C201 . H2012 . H1011 . 68.8 no
C101 . H2012 . H1011 . 99.7 no
C101 . H1011 . C201 . 30.1 no
C101 . H1011 . H2012 . 53.9 no
C201 . H1011 . H2012 . 84.0 no
C102 . H1022 . C202 . 33.2 no
C102 . H1022 . H2021 . 31.9 no
C202 . H1022 . H2021 . 63.2 no
C202 . H2021 . H1022 . 97.3 no
C202 . H2021 . C102 . 39.6 no
H1022 . H2021 . C102 . 134.5 no
C103 . H1031 . H1033 . 80.9 no
C103 . H1032 . H1034 . 84.7 no
C103 . H1033 . H1031 . 76.6 no
C103 . H1034 . H1032 . 70.5 no
C28 . H281 . H282 . 80.0 no
C28 . H282 . H281 . 74.0 no
C29 . H2901 . C290 . 35.4 no
C29 . H2901 . H291 . 58.4 no
C290 . H2901 . H291 . 93.6 no
C290 . H2902 . C29 . 39.4 no
C290 . H2902 . H293 . 44.7 no
C29 . H2902 . H293 . 83.8 no
H2901 . H291 . C29 . 84.8 no
H2901 . H291 . C290 . 52.4 no
C29 . H291 . C290 . 32.5 no
H2902 . H293 . C29 . 54.4 no
H2902 . H293 . C290 . 94.4 no
C29 . H293 . C290 . 40.3 no
C300 . H3001 . C30 . 37.2 no
C300 . H3001 . H301 . 87.4 no
C30 . H3001 . H301 . 50.6 no
C300 . H3002 . C30 . 47.7 no
C300 . H3002 . H302 . 57.2 no
C30 . H3002 . H302 . 103.8 no
C30 . H301 . H3001 . 92.7 no
C30 . H301 . C300 . 39.0 no
H3001 . H301 . C300 . 54.1 no
H3002 . H302 . C30 . 42.2 no
H3002 . H302 . C300 . 88.4 no
C30 . H302 . C300 . 47.1 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 . O1 . 2.103(2) yes
Co1 . N1 . 2.014(2) yes
Co1 . N2 . 2.112(2) yes
Co1 . N3 . 2.020(2) yes
Co1 . N4 . 2.110(2) yes
O1 . C100 . 1.453(4) yes
O1 . C103 . 1.445(4) yes
N1 . C1 . 1.354(3) yes
N1 . C4 . 1.381(3) yes
N2 . C5 . 1.299(3) yes
N2 . C13 . 1.431(3) yes
N3 . C7 . 1.350(3) yes
N3 . C10 . 1.381(3) yes
N4 . C11 . 1.302(3) yes
N4 . C19 . 1.437(3) yes
C1 . C2 . 1.379(4) yes
C1 . H11 . 0.944 no
C2 . C3 . 1.391(4) yes
C2 . H21 . 0.963 no
C3 . C4 . 1.398(4) yes
C3 . H31 . 0.959 no
C4 . C5 . 1.426(4) yes
C5 . C6 . 1.510(4) yes
C6 . H61 . 0.947 no
C6 . H62 . 0.942 no
C6 . H63 . 0.962 no
C7 . C8 . 1.389(4) yes
C7 . H71 . 0.938 no
C8 . C9 . 1.394(4) yes
C8 . H81 . 0.962 no
C9 . C10 . 1.391(3) yes
C9 . H91 . 0.951 no
C10 . C11 . 1.430(3) yes
C11 . C12 . 1.507(3) yes
C12 . H121 . 0.962 no
C12 . H122 . 0.960 no
C12 . H123 . 0.946 no
C13 . C14 . 1.409(4) yes
C13 . C18 . 1.398(4) yes
C14 . C15 . 1.395(4) yes
C14 . C25 . 1.520(4) yes
C15 . C16 . 1.373(4) yes
C15 . H151 . 0.952 no
C16 . C17 . 1.380(4) yes
C16 . H161 . 0.959 no
C17 . C18 . 1.398(4) yes
C17 . H171 . 0.974 no
C18 . C28 . 1.523(4) yes
C19 . C20 . 1.391(4) yes
C19 . C24 . 1.414(4) yes
C20 . C21 . 1.402(4) yes
C20 . C34 . 1.509(5) yes
C21 . C22 . 1.371(5) yes
C21 . H211 . 0.958 no
C22 . C23 . 1.375(5) yes
C22 . H221 . 0.946 no
C23 . C24 . 1.392(4) yes
C23 . H231 . 0.968 no
C24 . C31 . 1.525(5) yes
C25 . C26 . 1.534(5) yes
C25 . C27 . 1.523(5) yes
C25 . H251 . 0.992 no
C26 . H261 . 0.974 no
C26 . H262 . 0.970 no
C26 . H263 . 0.972 no
C27 . H271 . 0.970 no
C27 . H272 . 0.973 no
C27 . H273 . 0.979 no
C28 . C29 . 1.498(9) yes
C28 . C30 . 1.544(8) yes
C28 . C290 . 1.535(9) yes
C28 . C300 . 1.527(8) yes
C28 . H281 . 0.994 no
C28 . H282 . 1.019 no
C29 . H2901 . 1.156 no
C29 . H2902 . 0.846 no
C29 . H291 . 0.989 no
C29 . H292 . 1.033 no
C29 . H293 . 1.034 no
C30 . C300 . 0.776(9) yes
C30 . H3001 . 1.283 no
C30 . H3002 . 0.712 no
C30 . H301 . 0.992 no
C30 . H302 . 1.029 no
C30 . H303 . 1.026 no
C290 . H2901 . 0.988 no
C290 . H2902 . 1.056 no
C290 . H2903 . 1.007 no
C290 . H291 . 1.244 no
C290 . H293 . 0.744 no
C300 . H3001 . 1.000 no
C300 . H3002 . 1.049 no
C300 . H3003 . 0.966 no
C300 . H301 . 1.232 no
C300 . H302 . 0.883 no
C31 . C32 . 1.526(5) yes
C31 . C33 . 1.518(6) yes
C31 . H311 . 0.988 no
C32 . H321 . 1.024 no
C32 . H322 . 0.972 no
C32 . H323 . 0.970 no
C33 . H331 . 0.992 no
C33 . H332 . 0.964 no
C33 . H333 . 0.999 no
C34 . C35 . 1.534(5) yes
C34 . C36 . 1.519(6) yes
C34 . H341 . 0.986 no
C35 . H351 . 0.964 no
C35 . H352 . 0.977 no
C35 . H353 . 0.982 no
C36 . H361 . 0.963 no
C36 . H362 . 0.960 no
C36 . H363 . 0.971 no
C100 . C201 . 1.508(11) yes
C100 . C101 . 1.519(10) yes
C100 . H1001 . 1.037 no
C100 . H1002 . 0.975 no
C100 . H1003 . 0.979 no
C100 . H1004 . 1.058 no
C201 . C102 . 1.375(15) yes
C201 . C202 . 1.501(14) yes
C201 . H2011 . 1.006 no
C201 . H2012 . 1.032 no
C201 . H1011 . 0.968 no
C102 . C103 . 1.574(9) yes
C102 . C101 . 1.523(12) yes
C102 . H1021 . 1.030 no
C102 . H1022 . 1.081 no
C102 . H2021 . 0.799 no
C103 . C202 . 1.486(10) yes
C103 . H1031 . 1.007 no
C103 . H1032 . 0.990 no
C103 . H1033 . 1.023 no
C103 . H1034 . 1.045 no
C101 . C202 . 1.428(15) yes
C101 . H2012 . 0.862 no
C101 . H1011 . 1.051 no
C101 . H1012 . 1.032 no
C202 . H1022 . 1.063 no
C202 . H2021 . 0.957 no
C202 . H2022 . 0.994 no
H1001 . H1003 . 0.354 no
H1002 . H1004 . 0.385 no
H2012 . H1011 . 0.474 no
H1022 . H2021 . 0.358 no
H1031 . H1033 . 0.396 no
H1032 . H1034 . 0.440 no
H281 . H282 . 0.454 no
H2901 . H291 . 0.696 no
H2902 . H293 . 0.694 no
H3001 . H301 . 0.767 no
H3002 . H302 . 0.592 no
