#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:12 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243656.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_7243656
loop_
_publ_author_name
'Hu, Ji-Hong'
'Liu, Yuan-Chin'
'Chen, Jhy-Der'
_publ_section_title
;
 Cobalt(ii) coordination polymers constructed from
 bis(N-pyrid-3-ylmethyl)adipoamide and polycarboxylic acids: reversible
 structural transformation upon proton delivery and removal
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7471
_journal_page_last               7478
_journal_paper_doi               10.1039/D1CE01216A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C36 H52 Co1.5 N6 O17'
_chemical_formula_weight         929.23
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.678(4)
_cell_angle_beta                 93.310(4)
_cell_angle_gamma                106.073(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1047(7)
_cell_length_b                   11.1545(8)
_cell_length_c                   22.7393(17)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.34
_cell_volume                     2174.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0492
_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)+(0.0897P)²+1.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8735
_reflns_number_total             10858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01216a2.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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243653--7243656.cif.
;
_cod_original_formula_sum        'C36 H52 Co1.50 N6 O17'
_cod_database_code               7243656
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.880
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.500000 1.500000 0.500000 0.02103(11) Uani 1 2 d S . P . .
Co2 Co 1.17558(3) 1.19193(3) 0.16459(2) 0.02502(10) Uani 1 1 d . . . . .
O1 O 1.8524(4) 1.4376(2) 0.68565(11) 0.0670(8) Uani 1 1 d . . . . .
O2 O 1.8833(4) 1.1740(3) 0.95619(12) 0.0766(9) Uani 1 1 d . . . . .
O3 O 1.4724(3) 1.1551(2) 0.37327(10) 0.0493(5) Uani 1 1 d . . . . .
O4 O 1.5278(2) 1.55214(17) 0.41854(7) 0.0285(4) Uani 1 1 d . . . . .
O5 O 1.7037(2) 1.74252(19) 0.44240(8) 0.0382(4) Uani 1 1 d . . . . .
O6 O 1.9083(3) 1.9611(2) 0.27946(9) 0.0489(5) Uani 1 1 d . . . . .
O7 O 1.8640(3) 1.8507(2) 0.18595(9) 0.0462(5) Uani 1 1 d . . . . .
O8 O 1.4137(3) 1.4609(2) 0.13575(8) 0.0464(5) Uani 1 1 d . . . . .
O9 O 1.3156(2) 1.36975(16) 0.20997(8) 0.0311(4) Uani 1 1 d . . . . .
O10 O 1.64870(19) 1.68046(16) 0.54828(8) 0.0287(4) Uani 1 1 d . . . . .
H10C H 1.597303 1.720330 0.569696 0.034 Uiso 1 1 d R U . . .
H10D H 1.690295 1.725880 0.523806 0.034 Uiso 1 1 d R U . . .
O11 O 1.2380(3) 1.2355(2) 0.08074(9) 0.0489(5) Uani 1 1 d . . . . .
H11C H 1.231750 1.169639 0.054532 0.059 Uiso 1 1 d R U . . .
H11D H 1.326180 1.289131 0.083312 0.059 Uiso 1 1 d R U . . .
O12 O 1.0336(2) 1.00639(17) 0.12363(8) 0.0343(4) Uani 1 1 d . . . . .
H12B H 0.992790 0.965936 0.149916 0.041 Uiso 1 1 d R U . . .
H12C H 1.085623 0.964296 0.103917 0.041 Uiso 1 1 d R U . . .
O13 O 1.1167(2) 1.15436(18) 0.24764(8) 0.0369(4) Uani 1 1 d . . . . .
H13C H 1.023045 1.151878 0.249830 0.044 Uiso 1 1 d R U . . .
H13D H 1.171086 1.215056 0.274760 0.044 Uiso 1 1 d R U . . .
N1 N 1.6954(2) 1.42185(19) 0.49253(9) 0.0272(4) Uani 1 1 d . . . . .
N2 N 1.8656(3) 1.2537(3) 0.63160(12) 0.0446(6) Uani 1 1 d . . . . .
H2A H 1.830803 1.172153 0.625112 0.053 Uiso 1 1 calc R U . . .
N3 N 1.7152(4) 1.2787(3) 0.98043(12) 0.0568(8) Uani 1 1 d . . . . .
H3A H 1.674336 1.336518 0.973425 0.068 Uiso 1 1 calc R U . . .
N4 N 1.9839(3) 1.2642(2) 1.15110(10) 0.0339(5) Uani 1 1 d . . . . .
N5 N 1.3728(3) 1.1239(2) 0.17410(10) 0.0337(5) Uani 1 1 d . . . . .
N6 N 1.6627(3) 1.0853(3) 0.33700(11) 0.0424(6) Uani 1 1 d . . . . .
H6A H 1.715171 1.032020 0.337484 0.051 Uiso 1 1 calc R U . . .
C1 C 1.7531(3) 1.4029(3) 0.43997(12) 0.0337(5) Uani 1 1 d . . . . .
H1A H 1.708113 1.423457 0.406763 0.040 Uiso 1 1 calc R U . . .
C2 C 1.8760(3) 1.3544(3) 0.43299(13) 0.0402(6) Uani 1 1 d . . . . .
H2B H 1.913305 1.343250 0.395867 0.048 Uiso 1 1 calc R U . . .
C3 C 1.9425(3) 1.3227(3) 0.48147(14) 0.0395(6) Uani 1 1 d . . . . .
H3B H 2.025563 1.289856 0.477518 0.047 Uiso 1 1 calc R U . . .
C4 C 1.8857(3) 1.3399(3) 0.53596(13) 0.0358(6) Uani 1 1 d . . . . .
C5 C 1.7612(3) 1.3895(2) 0.53929(11) 0.0304(5) Uani 1 1 d . . . . .
H5A H 1.721519 1.400713 0.575937 0.036 Uiso 1 1 calc R U . . .
C6 C 1.9652(4) 1.3141(4) 0.59050(16) 0.0538(9) Uani 1 1 d . . . . .
H6B H 2.029065 1.260560 0.576948 0.065 Uiso 1 1 calc R U . . .
H6C H 2.033093 1.394248 0.612657 0.065 Uiso 1 1 calc R U . . .
C7 C 1.8270(4) 1.3217(3) 0.67904(14) 0.0446(7) Uani 1 1 d . . . . .
C8 C 1.7524(4) 1.2493(3) 0.72506(14) 0.0486(7) Uani 1 1 d . . . . .
H8A H 1.760151 1.163168 0.716836 0.058 Uiso 1 1 calc R U . . .
H8B H 1.644363 1.245086 0.723441 0.058 Uiso 1 1 calc R U . . .
C9 C 1.8340(4) 1.3174(3) 0.78691(14) 0.0484(7) Uani 1 1 d . . . . .
H9A H 1.943135 1.327075 0.786610 0.058 Uiso 1 1 calc R U . . .
H9B H 1.820986 1.401793 0.795053 0.058 Uiso 1 1 calc R U . . .
C10 C 1.7768(4) 1.2497(4) 0.83699(14) 0.0527(8) Uani 1 1 d . . . . .
H10A H 1.795782 1.167331 0.830826 0.063 Uiso 1 1 calc R U . . .
H10B H 1.666760 1.236012 0.836634 0.063 Uiso 1 1 calc R U . . .
C11 C 1.8576(5) 1.3276(4) 0.89728(16) 0.0696(11) Uani 1 1 d . . . . .
H11A H 1.967823 1.352324 0.895274 0.084 Uiso 1 1 calc R U . . .
H11B H 1.826335 1.404504 0.905815 0.084 Uiso 1 1 calc R U . . .
C12 C 1.8217(4) 1.2552(3) 0.94752(14) 0.0495(8) Uani 1 1 d . . . . .
C13 C 1.6637(4) 1.2107(5) 1.02818(16) 0.0621(10) Uani 1 1 d . . . . .
H13A H 1.661338 1.122542 1.015936 0.075 Uiso 1 1 calc R U . . .
H13B H 1.559754 1.212604 1.034302 0.075 Uiso 1 1 calc R U . . .
C14 C 1.7662(3) 1.2665(3) 1.08699(14) 0.0445(7) Uani 1 1 d . . . . .
C15 C 1.8915(3) 1.2235(3) 1.09932(13) 0.0400(6) Uani 1 1 d . . . . .
H15A H 1.912463 1.163211 1.070114 0.048 Uiso 1 1 calc R U . . .
C16 C 1.9529(4) 1.3512(3) 1.19302(14) 0.0424(6) Uani 1 1 d . . . . .
H16A H 2.015839 1.380248 1.229250 0.051 Uiso 1 1 calc R U . . .
C17 C 1.8310(4) 1.3987(3) 1.18403(17) 0.0555(8) Uani 1 1 d . . . . .
H17A H 1.812052 1.458953 1.213836 0.067 Uiso 1 1 calc R U . . .
C18 C 1.7371(4) 1.3564(4) 1.13044(17) 0.0550(9) Uani 1 1 d . . . . .
H18A H 1.654774 1.388314 1.123697 0.066 Uiso 1 1 calc R U . . .
C19 C 1.4156(3) 1.0525(3) 0.12884(13) 0.0402(6) Uani 1 1 d . . . . .
H19A H 1.355278 1.028805 0.092011 0.048 Uiso 1 1 calc R U . . .
C20 C 1.5450(4) 1.0123(3) 0.13434(15) 0.0473(7) Uani 1 1 d . . . . .
H20A H 1.569795 0.960615 0.102259 0.057 Uiso 1 1 calc R U . . .
C21 C 1.6368(4) 1.0502(3) 0.18832(14) 0.0442(7) Uani 1 1 d . . . . .
H21A H 1.726052 1.025930 0.192747 0.053 Uiso 1 1 calc R U . . .
C22 C 1.5959(3) 1.1242(3) 0.23584(12) 0.0351(6) Uani 1 1 d . . . . .
C23 C 1.4617(3) 1.1581(3) 0.22661(12) 0.0342(5) Uani 1 1 d . . . . .
H23A H 1.432188 1.206818 0.258518 0.041 Uiso 1 1 calc R U . . .
C24 C 1.6945(3) 1.1730(3) 0.29514(13) 0.0415(6) Uani 1 1 d . . . . .
H24A H 1.801705 1.189979 0.287990 0.050 Uiso 1 1 calc R U . . .
H24B H 1.678822 1.252795 0.313568 0.050 Uiso 1 1 calc R U . . .
C25 C 1.5555(4) 1.0849(3) 0.37441(12) 0.0380(6) Uani 1 1 d . . . . .
C26 C 1.5416(5) 0.9933(3) 0.41722(14) 0.0528(8) Uani 1 1 d . . . . .
H26A H 1.461410 0.915486 0.400048 0.063 Uiso 1 1 calc R U . . .
H26B H 1.637542 0.972030 0.421612 0.063 Uiso 1 1 calc R U . . .
C27 C 1.5051(4) 1.0452(3) 0.47829(13) 0.0438(7) Uani 1 1 d . . . . .
H27A H 1.407997 1.064522 0.473970 0.053 Uiso 1 1 calc R U . . .
H27B H 1.584047 1.124069 0.495027 0.053 Uiso 1 1 calc R U . . .
C28 C 1.6179(3) 1.6504(2) 0.40528(10) 0.0244(4) Uani 1 1 d . . . . .
C29 C 1.6198(3) 1.6527(2) 0.33936(10) 0.0239(4) Uani 1 1 d . . . . .
C30 C 1.7246(3) 1.7525(2) 0.32065(11) 0.0259(5) Uani 1 1 d . . . . .
H30A H 1.791330 1.817645 0.348971 0.031 Uiso 1 1 calc R U . . .
C31 C 1.7298(3) 1.7549(2) 0.25988(11) 0.0264(5) Uani 1 1 d . . . . .
C32 C 1.6275(3) 1.6586(2) 0.21795(11) 0.0271(5) Uani 1 1 d . . . . .
H32A H 1.630538 1.660374 0.177286 0.033 Uiso 1 1 calc R U . . .
C33 C 1.5205(3) 1.5595(2) 0.23590(10) 0.0247(4) Uani 1 1 d . . . . .
C34 C 1.5187(3) 1.5568(2) 0.29684(10) 0.0248(4) Uani 1 1 d . . . . .
H34A H 1.449075 1.490134 0.309235 0.030 Uiso 1 1 calc R U . . .
C35 C 1.8447(3) 1.8629(2) 0.24004(12) 0.0317(5) Uani 1 1 d . . . . .
C36 C 1.4079(3) 1.4560(2) 0.19041(10) 0.0262(5) Uani 1 1 d . . . . .
O14 O 2.1587(3) 1.3344(2) 0.34668(9) 0.0480(5) Uani 1 1 d . . . . .
H14C H 2.172918 1.411298 0.343008 0.058 Uiso 1 1 d R U . . .
H14D H 2.211593 1.333655 0.378598 0.058 Uiso 1 1 d R U . . .
O15 O 1.4961(4) 1.4087(3) 0.95181(13) 0.0831(10) Uani 1 1 d . . . . .
H15C H 1.401918 1.366133 0.943684 0.100 Uiso 1 1 d R U . . .
H15D H 1.523796 1.443903 0.922262 0.100 Uiso 1 1 d R U . . .
O16 O 1.8665(4) 0.9926(3) 0.62077(17) 0.0948(12) Uani 1 1 d . . . . .
H16C H 1.771685 0.971011 0.625913 0.114 Uiso 1 1 d R U . . .
H16D H 1.921095 0.997261 0.653155 0.114 Uiso 1 1 d R U . . .
O17 O 1.7509(15) 0.9244(13) 0.0196(6) 0.134(4) Uiso 0.4 1 d . . P A 1
O17' O 1.7373(8) 0.8440(7) 0.0397(3) 0.0149(13) Uiso 0.2 1 d . . P B 2
O18 O 1.2236(9) 1.2622(12) 0.9346(4) 0.153(6) Uani 0.4 1 d . . P C 3
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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O4 Co1 O4 180.0 2_886 . ?
O4 Co1 O10 93.00(7) 2_886 2_886 ?
O4 Co1 O10 87.00(7) . 2_886 ?
O4 Co1 O10 87.00(7) 2_886 . ?
O4 Co1 O10 93.00(7) . . ?
O10 Co1 O10 180.0 2_886 . ?
O4 Co1 N1 90.37(7) 2_886 2_886 ?
O4 Co1 N1 89.63(7) . 2_886 ?
O10 Co1 N1 90.95(7) 2_886 2_886 ?
O10 Co1 N1 89.05(7) . 2_886 ?
O4 Co1 N1 89.63(7) 2_886 . ?
O4 Co1 N1 90.37(7) . . ?
O10 Co1 N1 89.05(7) 2_886 . ?
O10 Co1 N1 90.95(7) . . ?
N1 Co1 N1 180.00(10) 2_886 . ?
O13 Co2 O9 87.20(7) . . ?
O13 Co2 O11 178.50(8) . . ?
O9 Co2 O11 91.36(8) . . ?
O13 Co2 O12 89.38(7) . . ?
O9 Co2 O12 176.31(7) . . ?
O11 Co2 O12 92.08(8) . . ?
O13 Co2 N4 92.08(8) . 1_454 ?
O9 Co2 N4 92.31(8) . 1_454 ?
O11 Co2 N4 87.56(9) . 1_454 ?
O12 Co2 N4 89.18(8) . 1_454 ?
O13 Co2 N5 90.95(8) . . ?
O9 Co2 N5 87.11(8) . . ?
O11 Co2 N5 89.39(9) . . ?
O12 Co2 N5 91.58(8) . . ?
N4 Co2 N5 176.88(9) 1_454 . ?
C28 O4 Co1 129.83(15) . . ?
C36 O9 Co2 129.94(16) . . ?
Co1 O10 H10C 110.2 . . ?
Co1 O10 H10D 110.2 . . ?
H10C O10 H10D 108.5 . . ?
Co2 O11 H11C 112.8 . . ?
Co2 O11 H11D 113.1 . . ?
H11C O11 H11D 110.5 . . ?
Co2 O12 H12B 110.8 . . ?
Co2 O12 H12C 110.8 . . ?
H12B O12 H12C 108.9 . . ?
Co2 O13 H13C 108.8 . . ?
Co2 O13 H13D 108.8 . . ?
H13C O13 H13D 107.8 . . ?
C5 N1 C1 117.1(2) . . ?
C5 N1 Co1 122.19(16) . . ?
C1 N1 Co1 120.68(17) . . ?
C7 N2 C6 121.6(3) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C12 N3 C13 122.5(3) . . ?
C12 N3 H3A 118.8 . . ?
C13 N3 H3A 118.8 . . ?
C15 N4 C16 117.9(2) . . ?
C15 N4 Co2 120.02(19) . 1_656 ?
C16 N4 Co2 122.06(19) . 1_656 ?
C19 N5 C23 117.7(2) . . ?
C19 N5 Co2 122.89(19) . . ?
C23 N5 Co2 119.34(18) . . ?
C25 N6 C24 122.3(2) . . ?
C25 N6 H6A 118.8 . . ?
C24 N6 H6A 118.8 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C6 119.8(3) . . ?
C5 C4 C6 122.2(3) . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 116.2(3) . . ?
N2 C6 H6B 108.2 . . ?
C4 C6 H6B 108.2 . . ?
N2 C6 H6C 108.2 . . ?
C4 C6 H6C 108.2 . . ?
H6B C6 H6C 107.4 . . ?
O1 C7 N2 122.2(3) . . ?
O1 C7 C8 121.4(3) . . ?
N2 C7 C8 116.4(3) . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 114.0(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 110.5(3) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 112.2(3) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 N3 120.9(3) . . ?
O2 C12 C11 122.2(4) . . ?
N3 C12 C11 116.9(3) . . ?
N3 C13 C14 112.8(3) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C18 C14 C15 117.7(3) . . ?
C18 C14 C13 122.5(3) . . ?
C15 C14 C13 119.7(3) . . ?
N4 C15 C14 123.4(3) . . ?
N4 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
N4 C16 C17 122.0(3) . . ?
N4 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C14 C18 C17 119.5(3) . . ?
C14 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N5 C19 C20 123.0(3) . . ?
N5 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C24 122.3(3) . . ?
C23 C22 C24 120.0(3) . . ?
N5 C23 C22 123.2(3) . . ?
N5 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N6 C24 C22 113.8(3) . . ?
N6 C24 H24A 108.8 . . ?
C22 C24 H24A 108.8 . . ?
N6 C24 H24B 108.8 . . ?
C22 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O3 C25 N6 121.1(3) . . ?
O3 C25 C26 122.7(3) . . ?
N6 C25 C26 116.2(3) . . ?
C27 C26 C25 113.3(3) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C27 113.4(3) . 2_876 ?
C26 C27 H27A 108.9 . . ?
C27 C27 H27A 108.9 2_876 . ?
C26 C27 H27B 108.9 . . ?
C27 C27 H27B 108.9 2_876 . ?
H27A C27 H27B 107.7 . . ?
O5 C28 O4 125.1(2) . . ?
O5 C28 C29 119.0(2) . . ?
O4 C28 C29 115.9(2) . . ?
C34 C29 C30 119.5(2) . . ?
C34 C29 C28 120.9(2) . . ?
C30 C29 C28 119.6(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 C35 120.6(2) . . ?
C30 C31 C35 119.9(2) . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C36 120.0(2) . . ?
C32 C33 C36 121.0(2) . . ?
C29 C34 C33 120.7(2) . . ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
O7 C35 O6 125.0(2) . . ?
O7 C35 C31 117.7(2) . . ?
O6 C35 C31 117.2(2) . . ?
O9 C36 O8 124.4(2) . . ?
O9 C36 C33 117.3(2) . . ?
O8 C36 C33 118.3(2) . . ?
H14C O14 H14D 108.4 . . ?
H15C O15 H15D 108.1 . . ?
H16C O16 H16D 110.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.0417(16) 2_886 ?
Co1 O4 2.0417(16) . ?
Co1 O10 2.1602(17) 2_886 ?
Co1 O10 2.1602(17) . ?
Co1 N1 2.191(2) 2_886 ?
Co1 N1 2.191(2) . ?
Co2 O13 2.0709(18) . ?
Co2 O9 2.0939(17) . ?
Co2 O11 2.116(2) . ?
Co2 O12 2.1339(18) . ?
Co2 N4 2.142(2) 1_454 ?
Co2 N5 2.147(2) . ?
O1 C7 1.230(4) . ?
O2 C12 1.226(4) . ?
O3 C25 1.233(3) . ?
O4 C28 1.268(3) . ?
O5 C28 1.251(3) . ?
O6 C35 1.265(3) . ?
O7 C35 1.243(3) . ?
O8 C36 1.257(3) . ?
O9 C36 1.252(3) . ?
O10 H10C 0.8501 . ?
O10 H10D 0.8501 . ?
O11 H11C 0.8504 . ?
O11 H11D 0.8500 . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8501 . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8501 . ?
N1 C5 1.339(3) . ?
N1 C1 1.341(3) . ?
N2 C7 1.334(4) . ?
N2 C6 1.457(4) . ?
N2 H2A 0.8600 . ?
N3 C12 1.315(4) . ?
N3 C13 1.453(4) . ?
N3 H3A 0.8600 . ?
N4 C15 1.340(4) . ?
N4 C16 1.343(4) . ?
N5 C19 1.337(4) . ?
N5 C23 1.338(3) . ?
N6 C25 1.331(4) . ?
N6 C24 1.461(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.377(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C6 1.509(4) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.508(4) . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.517(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.377(5) . ?
C14 C15 1.386(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(4) . ?
C22 C24 1.504(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(4) . ?
C26 C27 1.505(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C27 1.515(5) 2_876 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.505(3) . ?
C29 C34 1.389(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.390(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.389(3) . ?
C31 C35 1.513(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(3) . ?
C33 C36 1.508(3) . ?
C34 H34A 0.9300 . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8498 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8501 . ?
