#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306071.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_4306071
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         'C38 H50 Co1 N4 O1'
_chemical_formula_sum            'C38 H50 Co N4 O'
_chemical_formula_weight         637.77
_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             07-11-04
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 93.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6637(11)
_cell_length_b                   21.386(2)
_cell_length_c                   14.1464(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     3522.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.996
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6709
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42070
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.148
_diffrn_reflns_theta_min         1.728
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0392
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001481
_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: 
 0.487 0.440 0.301 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0441
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5189
_reflns_number_total             11528
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1515(2)
_oxford_structure_analysis_title 'compound_4a_ox088 in P2(1)/n'
_cod_data_source_file            ic800992f_si_002_4.cif
_cod_data_source_block           compound_4a_CRYSTALS_cif
_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_cell_volume        3522.6(6)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C38 H50 Co1 N4 O1'
_cod_database_code               4306071
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
C100 C 0.5447(3) 0.47737(15) 1.1883(3) 0.0580 1.0000 Uani . . . . . .
C101 C 0.5003(5) 0.41519(18) 1.2159(4) 0.1092 1.0000 Uani . . . . . .
C102 C 0.4360(4) 0.42366(19) 1.3014(3) 0.0879 1.0000 Uani . . . . . .
C104 C 0.4833(3) 0.47953(14) 1.3442(3) 0.0629 1.0000 Uani . . . . . .
C1 C 0.28396(18) 0.62440(11) 1.37959(16) 0.0319 1.0000 Uani . . . . . .
C2 C 0.26440(18) 0.64850(12) 1.46933(16) 0.0330 1.0000 Uani . . . . . .
C3 C 0.37049(19) 0.66724(12) 1.50907(15) 0.0334 1.0000 Uani . . . . . .
C4 C 0.45038(17) 0.65265(11) 1.44221(15) 0.0279 1.0000 Uani . . . . . .
C5 C 0.57047(17) 0.66267(10) 1.44201(14) 0.0285 1.0000 Uani . . . . . .
C7 C 0.74104(18) 0.62354(11) 1.13650(16) 0.0328 1.0000 Uani . . . . . .
C8 C 0.76005(18) 0.64707(12) 1.04579(17) 0.0344 1.0000 Uani . . . . . .
C9 C 0.65344(19) 0.66339(12) 1.00533(15) 0.0334 1.0000 Uani . . . . . .
C10 C 0.57368(17) 0.64853(11) 1.07259(15) 0.0280 1.0000 Uani . . . . . .
C11 C 0.45285(17) 0.65699(11) 1.07272(15) 0.0299 1.0000 Uani . . . . . .
C13 C 0.74401(17) 0.66044(10) 1.36793(14) 0.0265 1.0000 Uani . . . . . .
C14 C 0.82734(17) 0.61377(12) 1.38487(15) 0.0320 1.0000 Uani . . . . . .
C15 C 0.94238(19) 0.63142(12) 1.38591(18) 0.0374 1.0000 Uani . . . . . .
C16 C 0.97363(18) 0.69246(13) 1.36828(17) 0.0370 1.0000 Uani . . . . . .
C17 C 0.89025(18) 0.73671(12) 1.34638(16) 0.0339 1.0000 Uani . . . . . .
C18 C 0.77376(17) 0.72188(10) 1.34444(14) 0.0271 1.0000 Uani . . . . . .
C19 C 0.28004(16) 0.65604(10) 1.14696(14) 0.0269 1.0000 Uani . . . . . .
C20 C 0.25106(17) 0.71738(11) 1.17017(14) 0.0282 1.0000 Uani . . . . . .
C21 C 0.13438(19) 0.73302(12) 1.16751(17) 0.0346 1.0000 Uani . . . . . .
C22 C 0.05078(18) 0.68901(13) 1.14451(17) 0.0384 1.0000 Uani . . . . . .
C23 C 0.08093(19) 0.62779(12) 1.12785(17) 0.0372 1.0000 Uani . . . . . .
C24 C 0.19620(18) 0.60925(12) 1.12966(15) 0.0318 1.0000 Uani . . . . . .
C25 C 0.7921(2) 0.54684(12) 1.4019(2) 0.0449 1.0000 Uani . . . . . .
C26 C 0.7931(5) 0.53210(18) 1.5053(3) 0.0998 1.0000 Uani . . . . . .
C27 C 0.8615(4) 0.49883(17) 1.3499(3) 0.0756 1.0000 Uani . . . . . .
C28 C 0.68309(18) 0.77031(11) 1.31388(15) 0.0311 1.0000 Uani . . . . . .
C29 C 0.6804(3) 0.82451(15) 1.38374(19) 0.0495 1.0000 Uani . . . . . .
C30 C 0.7003(2) 0.79391(12) 1.21383(17) 0.0418 1.0000 Uani . . . . . .
C31 C 0.34185(18) 0.76536(11) 1.20075(16) 0.0311 1.0000 Uani . . . . . .
C32 C 0.3200(2) 0.79360(12) 1.29803(17) 0.0400 1.0000 Uani . . . . . .
C33 C 0.3521(2) 0.81614(14) 1.12684(18) 0.0456 1.0000 Uani . . . . . .
C34 C 0.2316(2) 0.54193(12) 1.11402(19) 0.0409 1.0000 Uani . . . . . .
C35 C 0.2556(4) 0.52918(16) 1.0112(2) 0.0687 1.0000 Uani . . . . . .
C36 C 0.1486(3) 0.49423(16) 1.1510(3) 0.0629 1.0000 Uani . . . . . .
N1 N 0.39682(15) 0.62678(8) 1.36266(12) 0.0275 1.0000 Uani . . . . . .
N2 N 0.62509(13) 0.64457(8) 1.36948(12) 0.0252 1.0000 Uani . . . . . .
N3 N 0.62831(14) 0.62433(9) 1.15281(12) 0.0291 1.0000 Uani . . . . . .
N4 N 0.39921(14) 0.63956(9) 1.14581(12) 0.0261 1.0000 Uani . . . . . .
Co1 Co 0.51335(2) 0.613189(13) 1.25861(2) 0.0269 1.0000 Uani . . . . . .
O1 O 0.51964(17) 0.51761(8) 1.26676(15) 0.0470 1.0000 Uani . . . . . .
H1001 H 0.6267 0.4760 1.1816 0.0840 1.0000 Uiso . . . . . .
H1002 H 0.5079 0.4917 1.1291 0.0837 1.0000 Uiso . . . . . .
H1011 H 0.5640 0.3875 1.2293 0.1705 1.0000 Uiso . . . . . .
H1012 H 0.4543 0.3998 1.1650 0.1698 1.0000 Uiso . . . . . .
H11 H 0.2290 0.6082 1.3368 0.0458 1.0000 Uiso . . . . . .
H21 H 0.1935 0.6514 1.4970 0.0474 1.0000 Uiso . . . . . .
H31 H 0.3866 0.6851 1.5679 0.0491 1.0000 Uiso . . . . . .
H51 H 0.6107 0.6826 1.4933 0.0403 1.0000 Uiso . . . . . .
H71 H 0.7977 0.6091 1.1806 0.0481 1.0000 Uiso . . . . . .
H81 H 0.8300 0.6507 1.0180 0.0493 1.0000 Uiso . . . . . .
H91 H 0.6369 0.6806 0.9480 0.0491 1.0000 Uiso . . . . . .
H111 H 0.4130 0.6751 1.0211 0.0434 1.0000 Uiso . . . . . .
H151 H 0.9971 0.6013 1.3990 0.0540 1.0000 Uiso . . . . . .
H161 H 1.0506 0.7035 1.3706 0.0536 1.0000 Uiso . . . . . .
H171 H 0.9114 0.7775 1.3322 0.0484 1.0000 Uiso . . . . . .
H211 H 0.1122 0.7733 1.1818 0.0495 1.0000 Uiso . . . . . .
H221 H -0.0250 0.7000 1.1419 0.0546 1.0000 Uiso . . . . . .
H231 H 0.0264 0.5987 1.1148 0.0538 1.0000 Uiso . . . . . .
H251 H 0.7162 0.5428 1.3741 0.0637 1.0000 Uiso . . . . . .
H261 H 0.7697 0.4896 1.5132 0.1776 1.0000 Uiso . . . . . .
H262 H 0.8696 0.5382 1.5327 0.1770 1.0000 Uiso . . . . . .
H263 H 0.7404 0.5598 1.5340 0.1778 1.0000 Uiso . . . . . .
H271 H 0.8313 0.4578 1.3560 0.1385 1.0000 Uiso . . . . . .
H272 H 0.9395 0.4987 1.3744 0.1390 1.0000 Uiso . . . . . .
H273 H 0.8608 0.5095 1.2845 0.1386 1.0000 Uiso . . . . . .
H281 H 0.6087 0.7497 1.3123 0.0443 1.0000 Uiso . . . . . .
H291 H 0.6194 0.8522 1.3637 0.0903 1.0000 Uiso . . . . . .
H292 H 0.7521 0.8468 1.3865 0.0903 1.0000 Uiso . . . . . .
H293 H 0.6643 0.8102 1.4455 0.0905 1.0000 Uiso . . . . . .
H301 H 0.6396 0.8219 1.1937 0.0726 1.0000 Uiso . . . . . .
H302 H 0.7710 0.8162 1.2119 0.0735 1.0000 Uiso . . . . . .
H303 H 0.7020 0.7605 1.1693 0.0733 1.0000 Uiso . . . . . .
H311 H 0.4159 0.7434 1.2089 0.0443 1.0000 Uiso . . . . . .
H321 H 0.3826 0.8216 1.3167 0.0712 1.0000 Uiso . . . . . .
H322 H 0.2493 0.8169 1.2943 0.0715 1.0000 Uiso . . . . . .
H323 H 0.3157 0.7612 1.3437 0.0714 1.0000 Uiso . . . . . .
H331 H 0.4128 0.8452 1.1460 0.0831 1.0000 Uiso . . . . . .
H332 H 0.2809 0.8395 1.1199 0.0832 1.0000 Uiso . . . . . .
H333 H 0.3687 0.8003 1.0668 0.0835 1.0000 Uiso . . . . . .
H341 H 0.3024 0.5364 1.1528 0.0585 1.0000 Uiso . . . . . .
H351 H 0.2796 0.4864 1.0030 0.1226 1.0000 Uiso . . . . . .
H352 H 0.3112 0.5590 0.9908 0.1225 1.0000 Uiso . . . . . .
H353 H 0.1798 0.5357 0.9761 0.1215 1.0000 Uiso . . . . . .
H361 H 0.1795 0.4526 1.1469 0.1134 1.0000 Uiso . . . . . .
H362 H 0.1373 0.5036 1.2174 0.1135 1.0000 Uiso . . . . . .
H363 H 0.0765 0.4959 1.1166 0.1136 1.0000 Uiso . . . . . .
H1041 H 0.5501 0.4697 1.3890 0.0824 1.0000 Uiso . . . . . .
H1042 H 0.4232 0.5021 1.3791 0.0824 1.0000 Uiso . . . . . .
H1021 H 0.4494 0.3871 1.3452 0.1065 1.0000 Uiso . . . . . .
H1022 H 0.3523 0.4284 1.2853 0.1065 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'
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
C101 . C100 . O1 . 104.0(3) yes
C101 . C100 . H1001 . 111.1 no
O1 . C100 . H1001 . 109.7 no
C101 . C100 . H1002 . 111.5 no
O1 . C100 . H1002 . 112.0 no
H1001 . C100 . H1002 . 108.4 no
C100 . C101 . C102 . 107.9(3) yes
C100 . C101 . H1011 . 109.0 no
C102 . C101 . H1011 . 109.8 no
C100 . C101 . H1012 . 107.9 no
C102 . C101 . H1012 . 112.3 no
H1011 . C101 . H1012 . 109.8 no
C101 . C102 . C104 . 104.3(3) yes
C101 . C102 . H1021 . 110.1 no
C104 . C102 . H1021 . 110.2 no
C101 . C102 . H1022 . 111.4 no
C104 . C102 . H1022 . 111.1 no
H1021 . C102 . H1022 . 109.6 no
C102 . C104 . O1 . 105.7(3) yes
C102 . C104 . H1041 . 111.0 no
O1 . C104 . H1041 . 110.4 no
C102 . C104 . H1042 . 110.2 no
O1 . C104 . H1042 . 110.1 no
H1041 . C104 . H1042 . 109.4 no
C2 . C1 . N1 . 111.03(19) yes
C2 . C1 . H11 . 126.1 no
N1 . C1 . H11 . 122.9 no
C1 . C2 . C3 . 106.51(18) yes
C1 . C2 . H21 . 126.7 no
C3 . C2 . H21 . 126.8 no
C2 . C3 . C4 . 105.95(19) yes
C2 . C3 . H31 . 127.8 no
C4 . C3 . H31 . 126.2 no
C3 . C4 . C5 . 131.6(2) yes
C3 . C4 . N1 . 110.78(18) yes
C5 . C4 . N1 . 117.51(19) yes
C4 . C5 . N2 . 119.18(19) yes
C4 . C5 . H51 . 120.9 no
N2 . C5 . H51 . 119.9 no
C8 . C7 . N3 . 111.05(19) yes
C8 . C7 . H71 . 125.7 no
N3 . C7 . H71 . 123.3 no
C7 . C8 . C9 . 106.34(18) yes
C7 . C8 . H81 . 127.2 no
C9 . C8 . H81 . 126.5 no
C8 . C9 . C10 . 106.11(19) yes
C8 . C9 . H91 . 127.9 no
C10 . C9 . H91 . 126.0 no
C9 . C10 . C11 . 131.9(2) yes
C9 . C10 . N3 . 110.62(18) yes
C11 . C10 . N3 . 117.38(19) yes
C10 . C11 . N4 . 119.4(2) yes
C10 . C11 . H111 . 120.2 no
N4 . C11 . H111 . 120.4 no
C14 . C13 . C18 . 121.84(19) yes
C14 . C13 . N2 . 119.4(2) yes
C18 . C13 . N2 . 118.66(18) yes
C13 . C14 . C15 . 117.8(2) yes
C13 . C14 . C25 . 120.54(19) yes
C15 . C14 . C25 . 121.7(2) yes
C14 . C15 . C16 . 121.2(2) yes
C14 . C15 . H151 . 118.0 no
C16 . C15 . H151 . 120.8 no
C15 . C16 . C17 . 119.9(2) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 121.5(2) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 118.7 no
C13 . C18 . C17 . 117.55(19) yes
C13 . C18 . C28 . 121.74(18) yes
C17 . C18 . C28 . 120.7(2) yes
C20 . C19 . C24 . 122.11(19) yes
C20 . C19 . N4 . 118.73(18) yes
C24 . C19 . N4 . 119.08(19) yes
C19 . C20 . C21 . 117.8(2) yes
C19 . C20 . C31 . 121.76(18) yes
C21 . C20 . C31 . 120.4(2) yes
C20 . C21 . C22 . 121.0(2) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C23 . 120.3(2) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 121.3(2) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 118.2 no
C19 . C24 . C23 . 117.2(2) yes
C19 . C24 . C34 . 120.45(19) yes
C23 . C24 . C34 . 122.3(2) yes
C14 . C25 . C26 . 111.6(3) yes
C14 . C25 . C27 . 113.8(3) yes
C26 . C25 . C27 . 110.9(3) yes
C14 . C25 . H251 . 105.9 no
C26 . C25 . H251 . 109.8 no
C27 . C25 . H251 . 104.3 no
C25 . C26 . H261 . 109.2 no
C25 . C26 . H262 . 108.7 no
H261 . C26 . H262 . 110.2 no
C25 . C26 . H263 . 108.4 no
H261 . C26 . H263 . 109.9 no
H262 . C26 . H263 . 110.3 no
C25 . C27 . H271 . 111.5 no
C25 . C27 . H272 . 110.4 no
H271 . C27 . H272 . 108.3 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.1 no
H272 . C27 . H273 . 107.9 no
C18 . C28 . C29 . 111.92(18) yes
C18 . C28 . C30 . 111.11(19) yes
C29 . C28 . C30 . 111.0(2) yes
C18 . C28 . H281 . 107.5 no
C29 . C28 . H281 . 107.9 no
C30 . C28 . H281 . 107.1 no
C28 . C29 . H291 . 108.8 no
C28 . C29 . H292 . 110.6 no
H291 . C29 . H292 . 109.5 no
C28 . C29 . H293 . 111.2 no
H291 . C29 . H293 . 106.7 no
H292 . C29 . H293 . 109.9 no
C28 . C30 . H301 . 110.3 no
C28 . C30 . H302 . 110.7 no
H301 . C30 . H302 . 107.8 no
C28 . C30 . H303 . 111.9 no
H301 . C30 . H303 . 108.4 no
H302 . C30 . H303 . 107.7 no
C20 . C31 . C32 . 111.75(18) yes
C20 . C31 . C33 . 111.67(18) yes
C32 . C31 . C33 . 111.1(2) yes
C20 . C31 . H311 . 107.6 no
C32 . C31 . H311 . 105.9 no
C33 . C31 . H311 . 108.6 no
C31 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 109.9 no
H321 . C32 . H322 . 108.9 no
C31 . C32 . H323 . 109.9 no
H321 . C32 . H323 . 109.6 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 110.6 no
C31 . C33 . H332 . 109.7 no
H331 . C33 . H332 . 107.8 no
C31 . C33 . H333 . 113.0 no
H331 . C33 . H333 . 107.3 no
H332 . C33 . H333 . 108.3 no
C24 . C34 . C35 . 112.1(2) yes
C24 . C34 . C36 . 113.7(2) yes
C35 . C34 . C36 . 111.5(3) yes
C24 . C34 . H341 . 105.2 no
C35 . C34 . H341 . 108.6 no
C36 . C34 . H341 . 105.1 no
C34 . C35 . H351 . 110.8 no
C34 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 112.6 no
C34 . C35 . H353 . 104.1 no
H351 . C35 . H353 . 109.1 no
H352 . C35 . H353 . 110.5 no
C34 . C36 . H361 . 110.6 no
C34 . C36 . H362 . 108.5 no
H361 . C36 . H362 . 108.7 no
C34 . C36 . H363 . 111.2 no
H361 . C36 . H363 . 109.1 no
H362 . C36 . H363 . 108.7 no
C4 . N1 . C1 . 105.71(17) yes
C4 . N1 . Co1 . 110.59(13) yes
C1 . N1 . Co1 . 143.39(15) yes
C13 . N2 . C5 . 117.60(17) yes
C13 . N2 . Co1 . 128.86(14) yes
C5 . N2 . Co1 . 112.05(13) yes
C10 . N3 . C7 . 105.88(18) yes
C10 . N3 . Co1 . 110.55(13) yes
C7 . N3 . Co1 . 142.92(15) yes
C19 . N4 . C11 . 116.90(18) yes
C19 . N4 . Co1 . 129.06(13) yes
C11 . N4 . Co1 . 111.76(14) yes
N4 . Co1 . N2 . 145.64(6) yes
N4 . Co1 . N1 . 95.10(7) yes
N2 . Co1 . N1 . 80.15(7) yes
N4 . Co1 . N3 . 80.14(7) yes
N2 . Co1 . N3 . 95.93(7) yes
N1 . Co1 . N3 . 165.38(7) yes
N4 . Co1 . O1 . 109.31(8) yes
N2 . Co1 . O1 . 105.04(8) yes
N1 . Co1 . O1 . 97.02(8) yes
N3 . Co1 . O1 . 97.60(8) yes
C104 . O1 . C100 . 109.1(2) yes
C104 . O1 . Co1 . 126.34(17) yes
C100 . O1 . Co1 . 123.92(19) yes
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
C100 . C101 . 1.488(6) yes
C100 . O1 . 1.448(3) yes
C100 . H1001 . 0.967 no
C100 . H1002 . 0.967 no
C101 . C102 . 1.472(8) yes
C101 . H1011 . 0.961 no
C101 . H1012 . 0.933 no
C102 . C104 . 1.435(5) yes
C102 . H1021 . 1.004 no
C102 . H1022 . 0.994 no
C104 . O1 . 1.448(4) yes
C104 . H1041 . 0.997 no
C104 . H1042 . 1.005 no
C1 . C2 . 1.401(3) yes
C1 . N1 . 1.353(3) yes
C1 . H11 . 0.923 no
C2 . C3 . 1.388(3) yes
C2 . H21 . 0.937 no
C3 . C4 . 1.402(3) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.417(3) yes
C4 . N1 . 1.371(3) yes
C5 . N2 . 1.298(3) yes
C5 . H51 . 0.943 no
C7 . C8 . 1.408(3) yes
C7 . N3 . 1.348(3) yes
C7 . H71 . 0.934 no
C8 . C9 . 1.383(3) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.406(3) yes
C9 . H91 . 0.901 no
C10 . C11 . 1.421(3) yes
C10 . N3 . 1.370(3) yes
C11 . N4 . 1.295(3) yes
C11 . H111 . 0.928 no
C13 . C14 . 1.404(3) yes
C13 . C18 . 1.404(3) yes
C13 . N2 . 1.429(2) yes
C14 . C15 . 1.393(3) yes
C14 . C25 . 1.513(4) yes
C15 . C16 . 1.382(4) yes
C15 . H151 . 0.918 no
C16 . C17 . 1.379(3) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.394(3) yes
C17 . H171 . 0.932 no
C18 . C28 . 1.525(3) yes
C19 . C20 . 1.399(3) yes
C19 . C24 . 1.410(3) yes
C19 . N4 . 1.435(3) yes
C20 . C21 . 1.400(3) yes
C20 . C31 . 1.519(3) yes
C21 . C22 . 1.380(4) yes
C21 . H211 . 0.925 no
C22 . C23 . 1.380(4) yes
C22 . H221 . 0.914 no
C23 . C24 . 1.401(3) yes
C23 . H231 . 0.901 no
C24 . C34 . 1.517(4) yes
C25 . C26 . 1.495(5) yes
C25 . C27 . 1.524(5) yes
C25 . H251 . 0.951 no
C26 . H261 . 0.957 no
C26 . H262 . 0.960 no
C26 . H263 . 0.961 no
C27 . H271 . 0.951 no
C27 . H272 . 0.954 no
C27 . H273 . 0.952 no
C28 . C29 . 1.525(4) yes
C28 . C30 . 1.527(3) yes
C28 . H281 . 0.972 no
C29 . H291 . 0.956 no
C29 . H292 . 0.962 no
C29 . H293 . 0.955 no
C30 . H301 . 0.958 no
C30 . H302 . 0.953 no
C30 . H303 . 0.954 no
C31 . C32 . 1.538(3) yes
C31 . C33 . 1.517(4) yes
C31 . H311 . 0.985 no
C32 . H321 . 0.969 no
C32 . H322 . 0.962 no
C32 . H323 . 0.951 no
C33 . H331 . 0.968 no
C33 . H332 . 0.969 no
C33 . H333 . 0.945 no
C34 . C35 . 1.522(4) yes
C34 . C36 . 1.520(4) yes
C34 . H341 . 0.972 no
C35 . H351 . 0.967 no
C35 . H352 . 0.965 no
C35 . H353 . 0.998 no
C36 . H361 . 0.963 no
C36 . H362 . 0.976 no
C36 . H363 . 0.947 no
N1 . Co1 . 2.0820(18) yes
N2 . Co1 . 2.0899(17) yes
N3 . Co1 . 2.0814(18) yes
N4 . Co1 . 2.0942(17) yes
Co1 . O1 . 2.0484(17) yes
