#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:29:26 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348066.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_4348066
loop_
_publ_author_name
'Hawes, Chris S.'
'Hamilton, Sophie E.'
'Hicks, Jamie'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Coordination Chemistry and Structural Dynamics of a Long and Flexible
 Piperazine-Derived Ligand.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6692
_journal_page_last               6702
_journal_paper_doi               10.1021/acs.inorgchem.6b00933
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H40 Co N6 O4'
_chemical_formula_sum            'C36 H40 Co N6 O4'
_chemical_formula_weight         679.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                96.719(10)
_cell_angle_beta                 92.675(14)
_cell_angle_gamma                104.812(7)
_cell_formula_units_Z            2
_cell_length_a                   9.305(4)
_cell_length_b                   10.066(2)
_cell_length_c                   18.050(3)
_cell_measurement_reflns_used    52118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.11
_cell_volume                     1618.1(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52118
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         30.225
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0720P)²+0.8750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8203
_reflns_number_total             9474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00933_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348066
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B),
  C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C17(H17), C18(H18), C20(H20), C21(H21),
 C31(H31), C32(H32), C34(H34), C35(H35), C40(H40), C42(H42), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Co1 Co 0.14312(3) 0.35154(2) 0.51726(2) 0.01967(8) Uani 1 1 d .
N2 N 0.25474(18) 0.36557(16) 0.41480(9) 0.0243(3) Uani 1 1 d .
C3 C 0.2139(2) 0.2564(2) 0.36067(11) 0.0281(4) Uani 1 1 d .
H3 H 0.1361 0.1790 0.3690 0.034 Uiso 1 1 calc R
C4 C 0.2790(2) 0.2510(2) 0.29386(11) 0.0294(4) Uani 1 1 d .
H4 H 0.2493 0.1699 0.2581 0.035 Uiso 1 1 calc R
C5 C 0.3890(2) 0.3656(2) 0.27911(11) 0.0301(4) Uani 1 1 d .
C6 C 0.4328(2) 0.4774(2) 0.33522(12) 0.0313(4) Uani 1 1 d .
H6 H 0.5091 0.5567 0.3279 0.038 Uiso 1 1 calc R
C7 C 0.3651(2) 0.4736(2) 0.40199(11) 0.0268(4) Uani 1 1 d .
H7 H 0.3982 0.5504 0.4402 0.032 Uiso 1 1 calc R
C8 C 0.4561(3) 0.3643(3) 0.20517(12) 0.0363(5) Uani 1 1 d .
H8A H 0.3757 0.3258 0.1646 0.044 Uiso 1 1 calc R
H8B H 0.5055 0.4607 0.1976 0.044 Uiso 1 1 calc R
N9 N 0.5644(2) 0.2823(2) 0.20071(10) 0.0341(4) Uani 1 1 d .
C10 C 0.6086(3) 0.2669(3) 0.12420(12) 0.0376(5) Uani 1 1 d .
H10A H 0.6475 0.3598 0.1087 0.045 Uiso 1 1 calc R
H10B H 0.5203 0.2167 0.0900 0.045 Uiso 1 1 calc R
C11 C 0.7266(3) 0.1886(3) 0.11795(12) 0.0400(5) Uani 1 1 d .
H11A H 0.6865 0.0936 0.1304 0.048 Uiso 1 1 calc R
H11B H 0.7566 0.1816 0.0660 0.048 Uiso 1 1 calc R
N12 N 0.8559(2) 0.2617(3) 0.16951(11) 0.0458(5) Uani 1 1 d .
C13 C 0.8091(3) 0.2684(4) 0.24595(13) 0.0488(7) Uani 1 1 d .
H13A H 0.8966 0.3126 0.2820 0.059 Uiso 1 1 calc R
H13B H 0.7651 0.1736 0.2578 0.059 Uiso 1 1 calc R
C14 C 0.6962(3) 0.3511(3) 0.25255(12) 0.0400(5) Uani 1 1 d .
H14A H 0.6667 0.3591 0.3045 0.048 Uiso 1 1 calc R
H14B H 0.7401 0.4457 0.2404 0.048 Uiso 1 1 calc R
C15 C 0.9767(4) 0.1984(4) 0.16260(15) 0.0549(8) Uani 1 1 d .
H15A H 0.9383 0.0978 0.1646 0.066 Uiso 1 1 calc R
H15B H 1.0508 0.2373 0.2060 0.066 Uiso 1 1 calc R
C16 C 1.0547(3) 0.2185(3) 0.09124(14) 0.0447(6) Uani 1 1 d .
C17 C 1.0601(4) 0.3342(4) 0.05614(17) 0.0555(7) Uani 1 1 d .
H17 H 1.0156 0.4033 0.0773 0.067 Uiso 1 1 calc R
C18 C 1.1307(3) 0.3510(3) -0.01049(16) 0.0498(6) Uani 1 1 d .
H18 H 1.1354 0.4320 -0.0335 0.060 Uiso 1 1 calc R
C19 C 1.1933(3) 0.2501(3) -0.04259(13) 0.0389(5) Uani 1 1 d .
C20 C 1.1933(3) 0.1376(3) -0.00391(14) 0.0462(6) Uani 1 1 d .
H20 H 1.2427 0.0707 -0.0230 0.055 Uiso 1 1 calc R
C21 C 1.1233(3) 0.1216(3) 0.06119(15) 0.0469(6) Uani 1 1 d .
H21 H 1.1224 0.0427 0.0855 0.056 Uiso 1 1 calc R
C22 C 1.2524(3) 0.2560(3) -0.11865(14) 0.0462(6) Uani 1 1 d .
H22A H 1.1758 0.1953 -0.1564 0.055 Uiso 1 1 calc R
H22B H 1.2701 0.3520 -0.1307 0.055 Uiso 1 1 calc R
N23 N 1.3903(2) 0.2134(2) -0.12433(10) 0.0381(4) Uani 1 1 d .
C24 C 1.5125(3) 0.3157(3) -0.07873(12) 0.0409(5) Uani 1 1 d .
H24A H 1.4896 0.3221 -0.0256 0.049 Uiso 1 1 calc R
H24B H 1.5230 0.4080 -0.0951 0.049 Uiso 1 1 calc R
C25 C 1.6561(3) 0.2748(3) -0.08623(13) 0.0452(6) Uani 1 1 d .
H25A H 1.7378 0.3438 -0.0548 0.054 Uiso 1 1 calc R
H25B H 1.6466 0.1835 -0.0688 0.054 Uiso 1 1 calc R
N26 N 1.6911(2) 0.2674(2) -0.16454(11) 0.0402(4) Uani 1 1 d .
C27 C 1.5713(3) 0.1605(3) -0.20972(13) 0.0428(5) Uani 1 1 d .
H27A H 1.5638 0.0695 -0.1922 0.051 Uiso 1 1 calc R
H27B H 1.5943 0.1531 -0.2628 0.051 Uiso 1 1 calc R
C28 C 1.4256(3) 0.1982(3) -0.20275(12) 0.0415(5) Uani 1 1 d .
H28A H 1.4317 0.2863 -0.2232 0.050 Uiso 1 1 calc R
H28B H 1.3449 0.1251 -0.2324 0.050 Uiso 1 1 calc R
C29 C 1.8335(3) 0.2365(4) -0.17323(14) 0.0510(7) Uani 1 1 d .
H29A H 1.8239 0.1390 -0.1655 0.061 Uiso 1 1 calc R
H29B H 1.9079 0.2965 -0.1343 0.061 Uiso 1 1 calc R
C30 C 1.8892(3) 0.2582(3) -0.24935(13) 0.0396(5) Uani 1 1 d .
C31 C 1.8929(3) 0.3787(3) -0.28086(15) 0.0492(6) Uani 1 1 d .
H31 H 1.8522 0.4479 -0.2564 0.059 Uiso 1 1 calc R
C32 C 1.9566(3) 0.3976(3) -0.34835(13) 0.0370(5) Uani 1 1 d .
H32 H 1.9582 0.4806 -0.3688 0.044 Uiso 1 1 calc R
N33 N 2.0155(2) 0.30440(18) -0.38572(10) 0.0284(3) Uani 1 1 d .
C34 C 2.0024(3) 0.1850(3) -0.35718(15) 0.0455(6) Uani 1 1 d .
H34 H 2.0365 0.1141 -0.3846 0.055 Uiso 1 1 calc R
C35 C 1.9420(3) 0.1594(3) -0.29003(15) 0.0465(6) Uani 1 1 d .
H35 H 1.9370 0.0734 -0.2721 0.056 Uiso 1 1 calc R
O36 O -0.04181(15) 0.35261(13) 0.45465(8) 0.0246(3) Uani 1 1 d .
C37 C -0.17939(19) 0.34216(17) 0.44885(9) 0.0195(3) Uani 1 1 d .
O38 O -0.23559(15) 0.44310(13) 0.44819(7) 0.0227(2) Uani 1 1 d .
C39 C -0.28363(19) 0.19903(17) 0.43804(9) 0.0200(3) Uani 1 1 d .
C40 C -0.22908(19) 0.08669(17) 0.45171(10) 0.0207(3) Uani 1 1 d .
H40 H -0.1276 0.1015 0.4693 0.025 Uiso 1 1 calc R
C41 C -0.3231(2) -0.04736(17) 0.43967(10) 0.0214(3) Uani 1 1 d .
C42 C -0.4710(2) -0.06987(18) 0.41212(10) 0.0228(3) Uani 1 1 d .
H42 H -0.5340 -0.1615 0.4018 0.027 Uiso 1 1 calc R
C43 C -0.5258(2) 0.04214(19) 0.39985(10) 0.0246(3) Uani 1 1 d .
H43 H -0.6271 0.0270 0.3819 0.029 Uiso 1 1 calc R
C44 C -0.4336(2) 0.17658(18) 0.41359(10) 0.0232(3) Uani 1 1 d .
H44 H -0.4725 0.2530 0.4063 0.028 Uiso 1 1 calc R
C45 C -0.2633(2) -0.16498(17) 0.45770(10) 0.0220(3) Uani 1 1 d .
O46 O -0.32735(16) -0.28808(13) 0.42980(8) 0.0266(3) Uani 1 1 d .
O47 O -0.14412(15) -0.13802(13) 0.50000(8) 0.0249(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3500 0.9680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Co1 N33 171.36(6) . 1_356
N2 Co1 C45 88.09(6) . 2_556
N2 Co1 O46 90.26(6) . 2_556
N33 Co1 C45 87.23(7) 1_356 2_556
N33 Co1 O46 89.39(7) 1_356 2_556
O36 Co1 N2 86.18(6) . .
O36 Co1 N33 91.72(7) . 1_356
O36 Co1 O38 102.49(5) . 2_566
O36 Co1 C45 133.16(6) . 2_556
O36 Co1 O46 163.46(5) . 2_556
O36 Co1 O47 102.60(5) . 2_556
O38 Co1 N2 90.87(6) 2_566 .
O38 Co1 N33 97.78(6) 2_566 1_356
O38 Co1 C45 124.06(6) 2_566 2_556
O38 Co1 O46 93.70(5) 2_566 2_556
O38 Co1 O47 154.20(5) 2_566 2_556
O46 Co1 C45 30.42(5) 2_556 2_556
O47 Co1 N2 84.93(6) 2_556 .
O47 Co1 N33 87.35(6) 2_556 1_356
O47 Co1 C45 30.56(5) 2_556 2_556
O47 Co1 O46 60.96(5) 2_556 2_556
C3 N2 Co1 117.78(13) . .
C7 N2 Co1 124.88(13) . .
C7 N2 C3 117.30(17) . .
N2 C3 H3 118.3 . .
N2 C3 C4 123.40(18) . .
C4 C3 H3 118.3 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.33(18) . .
C5 C4 H4 120.3 . .
C4 C5 C8 120.16(19) . .
C6 C5 C4 117.33(19) . .
C6 C5 C8 122.5(2) . .
C5 C6 H6 120.0 . .
C7 C6 C5 119.96(19) . .
C7 C6 H6 120.0 . .
N2 C7 C6 122.58(18) . .
N2 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
C5 C8 H8A 109.2 . .
C5 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N9 C8 C5 111.97(18) . .
N9 C8 H8A 109.2 . .
N9 C8 H8B 109.2 . .
C8 N9 C10 109.56(17) . .
C8 N9 C14 109.82(19) . .
C10 N9 C14 109.78(18) . .
N9 C10 H10A 109.4 . .
N9 C10 H10B 109.4 . .
N9 C10 C11 111.30(19) . .
H10A C10 H10B 108.0 . .
C11 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C10 C11 H11A 109.8 . .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
N12 C11 C10 109.2(2) . .
N12 C11 H11A 109.8 . .
N12 C11 H11B 109.8 . .
C11 N12 C13 108.7(2) . .
C15 N12 C11 112.2(2) . .
C15 N12 C13 111.4(2) . .
N12 C13 H13A 109.8 . .
N12 C13 H13B 109.8 . .
N12 C13 C14 109.2(2) . .
H13A C13 H13B 108.3 . .
C14 C13 H13A 109.8 . .
C14 C13 H13B 109.8 . .
N9 C14 C13 109.5(2) . .
N9 C14 H14A 109.8 . .
N9 C14 H14B 109.8 . .
C13 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
N12 C15 H15A 108.7 . .
N12 C15 H15B 108.7 . .
N12 C15 C16 114.1(2) . .
H15A C15 H15B 107.6 . .
C16 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C17 C16 C15 121.2(3) . .
C21 C16 C15 119.8(3) . .
C21 C16 C17 118.9(3) . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.8(3) . .
C18 C17 H17 119.6 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.1(3) . .
C19 C18 H18 119.9 . .
C18 C19 C20 117.8(2) . .
C18 C19 C22 121.4(2) . .
C20 C19 C22 120.6(2) . .
C19 C20 H20 119.2 . .
C21 C20 C19 121.5(3) . .
C21 C20 H20 119.2 . .
C16 C21 C20 120.6(3) . .
C16 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C19 C22 H22A 108.8 . .
C19 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
N23 C22 C19 113.6(2) . .
N23 C22 H22A 108.8 . .
N23 C22 H22B 108.8 . .
C22 N23 C24 110.0(2) . .
C22 N23 C28 110.0(2) . .
C24 N23 C28 110.22(19) . .
N23 C24 H24A 109.6 . .
N23 C24 H24B 109.6 . .
N23 C24 C25 110.3(2) . .
H24A C24 H24B 108.1 . .
C25 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
C24 C25 H25A 109.8 . .
C24 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
N26 C25 C24 109.6(2) . .
N26 C25 H25A 109.8 . .
N26 C25 H25B 109.8 . .
C25 N26 C27 108.8(2) . .
C29 N26 C25 111.1(2) . .
C29 N26 C27 110.5(2) . .
N26 C27 H27A 109.8 . .
N26 C27 H27B 109.8 . .
N26 C27 C28 109.6(2) . .
H27A C27 H27B 108.2 . .
C28 C27 H27A 109.8 . .
C28 C27 H27B 109.8 . .
N23 C28 C27 111.1(2) . .
N23 C28 H28A 109.4 . .
N23 C28 H28B 109.4 . .
C27 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
N26 C29 H29A 109.1 . .
N26 C29 H29B 109.1 . .
N26 C29 C30 112.7(2) . .
H29A C29 H29B 107.8 . .
C30 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C31 C30 C29 122.4(3) . .
C35 C30 C29 120.7(2) . .
C35 C30 C31 116.9(2) . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.8(2) . .
C32 C31 H31 120.1 . .
C31 C32 H32 118.4 . .
N33 C32 C31 123.1(2) . .
N33 C32 H32 118.4 . .
C32 N33 Co1 121.57(15) . 1_754
C32 N33 C34 116.4(2) . .
C34 N33 Co1 121.81(16) . 1_754
N33 C34 H34 118.2 . .
N33 C34 C35 123.6(2) . .
C35 C34 H34 118.2 . .
C30 C35 C34 120.0(2) . .
C30 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C37 O36 Co1 149.72(13) . .
O36 C37 O38 124.38(16) . .
O36 C37 C39 117.79(15) . .
O38 C37 C39 117.75(15) . .
C37 O38 Co1 129.89(12) . 2_566
C40 C39 C37 119.36(15) . .
C40 C39 C44 119.56(16) . .
C44 C39 C37 121.07(15) . .
C39 C40 H40 119.9 . .
C41 C40 C39 120.13(16) . .
C41 C40 H40 119.9 . .
C40 C41 C45 118.94(16) . .
C42 C41 C40 120.08(16) . .
C42 C41 C45 120.97(16) . .
C41 C42 H42 120.2 . .
C43 C42 C41 119.69(16) . .
C43 C42 H42 120.2 . .
C42 C43 H43 119.8 . .
C42 C43 C44 120.49(16) . .
C44 C43 H43 119.8 . .
C39 C44 H44 120.0 . .
C43 C44 C39 119.96(16) . .
C43 C44 H44 120.0 . .
C41 C45 Co1 174.98(13) . 2_556
O46 C45 Co1 61.62(9) . 2_556
O46 C45 C41 120.86(16) . .
O46 C45 O47 120.67(16) . .
O47 C45 Co1 59.11(9) . 2_556
O47 C45 C41 118.44(15) . .
C45 O46 Co1 87.96(11) . 2_556
C45 O47 Co1 90.33(10) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.1644(17) .
Co1 N33 2.1917(18) 1_356
Co1 O36 2.0172(15) .
Co1 O38 2.0350(13) 2_566
Co1 C45 2.4911(18) 2_556
Co1 O46 2.1931(15) 2_556
Co1 O47 2.1378(14) 2_556
N2 C3 1.344(2) .
N2 C7 1.342(2) .
C3 H3 0.9500 .
C3 C4 1.376(3) .
C4 H4 0.9500 .
C4 C5 1.394(3) .
C5 C6 1.386(3) .
C5 C8 1.500(3) .
C6 H6 0.9500 .
C6 C7 1.385(3) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 N9 1.457(3) .
N9 C10 1.462(3) .
N9 C14 1.472(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.507(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 N12 1.462(3) .
N12 C13 1.465(3) .
N12 C15 1.431(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.499(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.516(4) .
C16 C17 1.380(5) .
C16 C21 1.371(4) .
C17 H17 0.9500 .
C17 C18 1.404(4) .
C18 H18 0.9500 .
C18 C19 1.380(4) .
C19 C20 1.397(4) .
C19 C22 1.505(3) .
C20 H20 0.9500 .
C20 C21 1.376(4) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 N23 1.457(4) .
N23 C24 1.465(3) .
N23 C28 1.467(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.503(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 N26 1.463(3) .
N26 C27 1.470(3) .
N26 C29 1.448(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.505(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.511(3) .
C30 C31 1.392(4) .
C30 C35 1.372(4) .
C31 H31 0.9500 .
C31 C32 1.391(3) .
C32 H32 0.9500 .
C32 N33 1.336(3) .
N33 Co1 2.1917(18) 1_754
N33 C34 1.342(3) .
C34 H34 0.9500 .
C34 C35 1.384(3) .
C35 H35 0.9500 .
O36 C37 1.256(2) .
C37 O38 1.257(2) .
C37 C39 1.502(2) .
O38 Co1 2.0350(13) 2_566
C39 C40 1.394(2) .
C39 C44 1.396(2) .
C40 H40 0.9500 .
C40 C41 1.394(2) .
C41 C42 1.394(2) .
C41 C45 1.493(2) .
C42 H42 0.9500 .
C42 C43 1.386(2) .
C43 H43 0.9500 .
C43 C44 1.392(2) .
C44 H44 0.9500 .
C45 Co1 2.4911(18) 2_556
C45 O46 1.262(2) .
C45 O47 1.267(2) .
O46 Co1 2.1931(15) 2_556
O47 Co1 2.1378(14) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co1 N2 C3 C4 -178.21(16) . .
Co1 N2 C7 C6 -179.90(15) . .
Co1 N33 C34 C35 170.2(2) 1_754 .
Co1 O36 C37 O38 103.3(3) . .
Co1 O36 C37 C39 -80.0(3) . .
N2 C3 C4 C5 -2.7(3) . .
C3 N2 C7 C6 2.2(3) . .
C3 C4 C5 C6 3.4(3) . .
C3 C4 C5 C8 -177.0(2) . .
C4 C5 C6 C7 -1.5(3) . .
C4 C5 C8 N9 -77.2(3) . .
C5 C6 C7 N2 -1.4(3) . .
C5 C8 N9 C10 171.29(19) . .
C5 C8 N9 C14 -68.1(2) . .
C6 C5 C8 N9 102.3(2) . .
C7 N2 C3 C4 -0.2(3) . .
C8 C5 C6 C7 178.9(2) . .
C8 N9 C10 C11 177.1(2) . .
C8 N9 C14 C13 -178.3(2) . .
N9 C10 C11 N12 -58.1(3) . .
C10 N9 C14 C13 -57.8(3) . .
C10 C11 N12 C13 60.5(3) . .
C10 C11 N12 C15 -175.8(2) . .
C11 N12 C13 C14 -62.9(3) . .
C11 N12 C15 C16 71.7(4) . .
N12 C13 C14 N9 61.4(3) . .
N12 C15 C16 C17 29.1(4) . .
N12 C15 C16 C21 -151.9(3) . .
C13 N12 C15 C16 -166.2(3) . .
C14 N9 C10 C11 56.4(3) . .
C15 N12 C13 C14 172.9(3) . .
C15 C16 C17 C18 -179.1(3) . .
C15 C16 C21 C20 179.4(3) . .
C16 C17 C18 C19 1.2(5) . .
C17 C16 C21 C20 -1.6(4) . .
C17 C18 C19 C20 -4.5(4) . .
C17 C18 C19 C22 172.2(3) . .
C18 C19 C20 C21 4.9(4) . .
C18 C19 C22 N23 140.7(3) . .
C19 C20 C21 C16 -1.9(4) . .
C19 C22 N23 C24 -68.5(3) . .
C19 C22 N23 C28 169.9(2) . .
C20 C19 C22 N23 -42.7(4) . .
C21 C16 C17 C18 1.9(4) . .
C22 C19 C20 C21 -171.8(3) . .
C22 N23 C24 C25 -178.2(2) . .
C22 N23 C28 C27 177.4(2) . .
N23 C24 C25 N26 60.1(3) . .
C24 N23 C28 C27 56.0(3) . .
C24 C25 N26 C27 -61.6(3) . .
C24 C25 N26 C29 176.5(2) . .
C25 N26 C27 C28 60.4(3) . .
C25 N26 C29 C30 -167.6(2) . .
N26 C27 C28 N23 -58.0(3) . .
N26 C29 C30 C31 49.0(4) . .
N26 C29 C30 C35 -132.4(3) . .
C27 N26 C29 C30 71.5(3) . .
C28 N23 C24 C25 -56.7(3) . .
C29 N26 C27 C28 -177.3(2) . .
C29 C30 C31 C32 174.8(3) . .
C29 C30 C35 C34 -175.4(3) . .
C30 C31 C32 N33 0.2(4) . .
C31 C30 C35 C34 3.3(4) . .
C31 C32 N33 Co1 -170.9(2) . 1_754
C31 C32 N33 C34 4.0(4) . .
C32 N33 C34 C35 -4.7(4) . .
N33 C34 C35 C30 1.0(5) . .
C35 C30 C31 C32 -3.8(4) . .
O36 C37 O38 Co1 -18.4(3) . 2_566
O36 C37 C39 C40 14.5(2) . .
O36 C37 C39 C44 -164.61(17) . .
C37 C39 C40 C41 -177.95(16) . .
C37 C39 C44 C43 176.28(17) . .
O38 C37 C39 C40 -168.52(16) . .
O38 C37 C39 C44 12.3(2) . .
C39 C37 O38 Co1 164.86(11) . 2_566
C39 C40 C41 C42 1.6(3) . .
C39 C40 C41 C45 -177.56(16) . .
C40 C39 C44 C43 -2.9(3) . .
C40 C41 C42 C43 -2.8(3) . .
C40 C41 C45 O46 -160.51(17) . .
C40 C41 C45 O47 17.5(3) . .
C41 C42 C43 C44 1.1(3) . .
C41 C45 O46 Co1 174.98(16) . 2_556
C41 C45 O47 Co1 -174.95(15) . 2_556
C42 C41 C45 O46 20.3(3) . .
C42 C41 C45 O47 -161.68(17) . .
C42 C43 C44 C39 1.7(3) . .
C44 C39 C40 C41 1.2(3) . .
C45 C41 C42 C43 176.37(17) . .
O46 C45 O47 Co1 3.06(19) . 2_556
O47 C45 O46 Co1 -2.98(18) . 2_556
