#------------------------------------------------------------------------------
#$Date: 2022-08-10 01:26:38 +0300 (Wed, 10 Aug 2022) $
#$Revision: 277175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245284.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_7245284
loop_
_publ_author_name
'Lakshmanan, Venkatesan'
'Lee, Chia-Yi'
'Tseng, Yu-Wen'
'Liu, Yu-Hsiang'
'Lin, Chia-Her'
'Chen, Jhy-Der'
_publ_section_title
;
 Zn(II) and Co(II) coordination polymers based on semi-rigid
 bis-pyridyl-bis-amide and angular dicarboxylate ligands: synthesis,
 structures and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00826B
_journal_year                    2022
_chemical_formula_sum            'C62 H62 Co2 F12 N8 O21'
_chemical_formula_weight         1601.05
_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-2014/7
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.136(6)
_cell_angle_beta                 103.532(4)
_cell_angle_gamma                92.497(5)
_cell_formula_units_Z            2
_cell_length_a                   13.6794(9)
_cell_length_b                   14.2186(14)
_cell_length_c                   19.2169(9)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.24
_cell_volume                     3520.4(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.478
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         13843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0478
_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)+(0.0707P)²+2.4149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10537
_reflns_number_total             13843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00826b2.cif
_cod_data_source_block           6
_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 
;
_cod_database_code               7245284
_shelx_shelxl_version_number     2014/7
_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   0.801
_shelx_estimated_absorpt_t_max   0.944
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 0.22613(3) 0.66014(2) 0.25046(2) 0.02920(10) Uani 1 1 d . . . . .
Co2 Co 1.13426(3) 1.32580(3) 0.46194(2) 0.03885(11) Uani 1 1 d . . . . .
F1 F -0.28845(15) 0.24589(14) 0.14879(12) 0.0611(5) Uani 1 1 d . . . . .
F2 F -0.40145(17) 0.24163(17) 0.05039(11) 0.0732(6) Uani 1 1 d . . . . .
F3 F -0.25481(17) 0.31477(17) 0.06789(13) 0.0740(6) Uani 1 1 d . . . . .
F4 F -0.37628(17) 0.44199(19) 0.02628(11) 0.0754(7) Uani 1 1 d . . . . .
F5 F -0.43544(16) 0.53147(17) 0.10884(13) 0.0697(6) Uani 1 1 d . . . . .
F6 F -0.51166(15) 0.39204(19) 0.04970(12) 0.0764(7) Uani 1 1 d . . . . .
F7 F 0.6290(2) 0.8578(3) -0.00318(12) 0.1289(14) Uani 1 1 d . . . . .
F8 F 0.5913(2) 0.9833(3) 0.06761(16) 0.1079(11) Uani 1 1 d . . . . .
F9 F 0.7297(2) 0.9887(3) 0.03478(14) 0.1282(14) Uani 1 1 d . . . . .
F10 F 0.8484(2) 0.8506(2) 0.05890(15) 0.1076(11) Uani 1 1 d . . . . .
F11 F 0.7443(2) 0.7380(2) 0.06618(17) 0.1181(12) Uani 1 1 d . . . . .
F12 F 0.8599(2) 0.81010(17) 0.16178(17) 0.0825(7) Uani 1 1 d . . . . .
O1 O 0.03260(16) 0.10492(14) 0.07862(12) 0.0482(5) Uani 1 1 d . . . . .
O2 O 0.25249(18) 0.01361(17) 0.15934(13) 0.0589(6) Uani 1 1 d . . . . .
O3 O 1.3688(2) 1.0111(3) 0.51126(19) 0.1057(13) Uani 1 1 d . . . . .
O4 O 1.4229(2) 0.9062(3) 0.6595(2) 0.1224(16) Uani 1 1 d . . . . .
O5 O 0.08517(15) 0.63087(15) 0.26653(12) 0.0456(5) Uani 1 1 d . . . . .
O6 O 0.07511(17) 0.58478(17) 0.36837(14) 0.0568(6) Uani 1 1 d . . . . .
O7 O -0.65712(19) 0.43710(17) 0.36571(13) 0.0570(6) Uani 1 1 d . . . . .
O8 O -0.68493(17) 0.27723(16) 0.31553(12) 0.0498(5) Uani 1 1 d . . . . .
O9 O 0.35861(13) 0.69328(13) 0.22201(10) 0.0357(4) Uani 1 1 d . . . . .
O10 O 0.48045(16) 0.71051(18) 0.32401(12) 0.0534(6) Uani 1 1 d . . . . .
O11 O 1.02912(16) 1.24229(16) 0.37013(12) 0.0481(5) Uani 1 1 d . . . . .
O12 O 0.8842(2) 1.2868(2) 0.39211(19) 0.0943(11) Uani 1 1 d . . . . .
O13 O 0.31224(16) 0.63511(16) 0.35004(11) 0.0471(5) Uani 1 1 d . . . . .
H13C H 0.3728 0.6595 0.3579 0.056 Uiso 1 1 d R U . . .
H13D H 0.3128 0.5743 0.3456 0.056 Uiso 1 1 d R U . . .
O14 O 1.01798(19) 1.40311(16) 0.49746(13) 0.0562(6) Uani 1 1 d . . . . .
H14C H 1.0153 1.3948 0.5394 0.067 Uiso 1 1 d R U . . .
H14D H 0.9612 1.3833 0.4667 0.067 Uiso 1 1 d R U . . .
O15 O 1.16358(18) 1.42429(17) 0.40163(14) 0.0595(6) Uani 1 1 d . . . . .
H15C H 1.2263 1.4367 0.4058 0.071 Uiso 1 1 d R U . . .
H15D H 1.1367 1.4767 0.4124 0.071 Uiso 1 1 d R U . . .
O16 O 1.2389(2) 1.4078(2) 0.55766(14) 0.0787(8) Uani 1 1 d . . . . .
H16C H 1.2549 1.4651 0.5552 0.094 Uiso 1 1 d R U . . .
H16D H 1.2914 1.3797 0.5705 0.094 Uiso 1 1 d R U . . .
O17 O 1.24899(15) 1.25004(14) 0.42771(11) 0.0398(5) Uani 1 1 d . . . . .
H17C H 1.3030 1.2615 0.4622 0.048 Uiso 1 1 d R U . . .
H17D H 1.2611 1.2662 0.3904 0.048 Uiso 1 1 d R U . . .
N1 N 0.22437(17) 0.50965(15) 0.19512(12) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.15184(18) 0.17229(16) 0.18399(13) 0.0373(5) Uani 1 1 d . . . . .
H2A H 0.2038 0.1621 0.2154 0.045 Uiso 1 1 calc R U . . .
N3 N 0.13368(18) -0.05271(15) 0.05339(13) 0.0358(5) Uani 1 1 d . . . . .
H3A H 0.0766 -0.0447 0.0262 0.043 Uiso 1 1 calc R U . . .
N4 N 0.14876(17) -0.31736(16) 0.14342(13) 0.0351(5) Uani 1 1 d . . . . .
N5 N 1.1187(2) 1.21834(19) 0.52350(14) 0.0438(6) Uani 1 1 d . . . . .
N6 N 1.2642(2) 0.9441(3) 0.5630(2) 0.0688(9) Uani 1 1 d . . . . .
H6A H 1.2609 0.9159 0.5977 0.083 Uiso 1 1 calc R U . . .
N7 N 1.5303(2) 0.9703(2) 0.60890(15) 0.0493(7) Uani 1 1 d . . . . .
H7A H 1.5366 1.0031 0.5774 0.059 Uiso 1 1 calc R U . . .
N8 N 1.78025(17) 1.18518(16) 0.70488(13) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.2680(2) 0.4862(2) 0.13870(16) 0.0388(7) Uani 1 1 d . . . . .
H1A H 0.3027 0.5353 0.1265 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2636(2) 0.3927(2) 0.09842(17) 0.0448(7) Uani 1 1 d . . . . .
H2B H 0.2947 0.3789 0.0596 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2127(2) 0.3192(2) 0.11607(16) 0.0427(7) Uani 1 1 d . . . . .
H3B H 0.2088 0.2554 0.0890 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1675(2) 0.34096(19) 0.17430(15) 0.0329(6) Uani 1 1 d . . . . .
C5 C 0.1763(2) 0.43763(18) 0.21182(15) 0.0321(6) Uani 1 1 d . . . . .
H5A H 0.1467 0.4533 0.2513 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1115(2) 0.26534(18) 0.19862(16) 0.0370(6) Uani 1 1 d . . . . .
H6B H 0.1165 0.2872 0.2511 0.044 Uiso 1 1 calc R U . . .
H6C H 0.0405 0.2578 0.1728 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1115(2) 0.10245(19) 0.12396(15) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.1740(2) 0.01545(19) 0.11456(15) 0.0352(6) Uani 1 1 d . . . . .
C9 C 0.1806(2) -0.14025(19) 0.02974(17) 0.0383(6) Uani 1 1 d . . . . .
H9A H 0.2529 -0.1286 0.0513 0.046 Uiso 1 1 calc R U . . .
H9B H 0.1693 -0.1559 -0.0235 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1384(2) -0.22503(18) 0.05236(15) 0.0336(6) Uani 1 1 d . . . . .
C11 C 0.0534(3) -0.2842(2) 0.00896(18) 0.0491(8) Uani 1 1 d . . . . .
H11A H 0.0209 -0.2734 -0.0363 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0170(3) -0.3597(2) 0.03308(19) 0.0525(9) Uani 1 1 d . . . . .
H12A H -0.0404 -0.4002 0.0044 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0668(2) -0.3740(2) 0.10018(17) 0.0403(7) Uani 1 1 d . . . . .
H13B H 0.0423 -0.4253 0.1161 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1830(2) -0.24428(19) 0.11887(15) 0.0335(6) Uani 1 1 d . . . . .
H14B H 0.2403 -0.2044 0.1486 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0929(3) 1.2420(3) 0.5875(2) 0.0599(9) Uani 1 1 d . . . . .
H15B H 1.0786 1.3053 0.6043 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0863(3) 1.1774(3) 0.6297(2) 0.0736(12) Uani 1 1 d . . . . .
H16B H 1.0681 1.1967 0.6741 0.088 Uiso 1 1 calc R U . . .
C17 C 1.1071(3) 1.0837(3) 0.6056(2) 0.0624(10) Uani 1 1 d . . . . .
H17B H 1.1012 1.0384 0.6329 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1368(2) 1.0571(2) 0.54081(17) 0.0438(7) Uani 1 1 d . . . . .
C19 C 1.1401(2) 1.1272(2) 0.50193(17) 0.0449(7) Uani 1 1 d . . . . .
H19A H 1.1585 1.1097 0.4575 0.054 Uiso 1 1 calc R U . . .
C20 C 1.1686(3) 0.9580(3) 0.5148(2) 0.0582(9) Uani 1 1 d . . . . .
H20A H 1.1165 0.9090 0.5140 0.070 Uiso 1 1 calc R U . . .
H20B H 1.1762 0.9500 0.4649 0.070 Uiso 1 1 calc R U . . .
C21 C 1.3530(3) 0.9706(2) 0.55756(19) 0.0515(8) Uani 1 1 d . . . . .
C22 C 1.4405(3) 0.9463(3) 0.6139(2) 0.0521(8) Uani 1 1 d . . . . .
C23 C 1.6207(2) 0.9447(2) 0.6534(2) 0.0583(9) Uani 1 1 d . . . . .
H23A H 1.6372 0.8830 0.6275 0.070 Uiso 1 1 calc R U . . .
H23B H 1.6073 0.9364 0.6992 0.070 Uiso 1 1 calc R U . . .
C24 C 1.7104(2) 1.01859(19) 0.67141(16) 0.0364(6) Uani 1 1 d . . . . .
C25 C 1.8063(2) 0.9890(2) 0.68150(17) 0.0430(7) Uani 1 1 d . . . . .
H25A H 1.8154 0.9234 0.6741 0.052 Uiso 1 1 calc R U . . .
C26 C 1.8880(2) 1.0579(2) 0.7026(2) 0.0523(8) Uani 1 1 d . . . . .
H26A H 1.9533 1.0395 0.7086 0.063 Uiso 1 1 calc R U . . .
C27 C 1.8722(2) 1.1544(2) 0.71488(19) 0.0476(8) Uani 1 1 d . . . . .
H27A H 1.9282 1.2005 0.7309 0.057 Uiso 1 1 calc R U . . .
C28 C 1.7019(2) 1.1172(2) 0.68283(16) 0.0382(6) Uani 1 1 d . . . . .
H28A H 1.6373 1.1373 0.6746 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0390(2) 0.59168(19) 0.30392(17) 0.0362(6) Uani 1 1 d . . . . .
C30 C -0.0675(2) 0.54849(19) 0.26539(16) 0.0339(6) Uani 1 1 d . . . . .
C31 C -0.1147(2) 0.4791(2) 0.29017(16) 0.0386(6) Uani 1 1 d . . . . .
H31A H -0.0823 0.4627 0.3334 0.046 Uiso 1 1 calc R U . . .
C32 C -0.2093(2) 0.4341(2) 0.25129(16) 0.0411(7) Uani 1 1 d . . . . .
H32A H -0.2398 0.3875 0.2686 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2598(2) 0.4573(2) 0.18664(15) 0.0354(6) Uani 1 1 d . . . . .
C34 C -0.2144(2) 0.5298(2) 0.16393(18) 0.0460(7) Uani 1 1 d . . . . .
H34A H -0.2480 0.5486 0.1221 0.055 Uiso 1 1 calc R U . . .
C35 C -0.1198(2) 0.5744(2) 0.20281(18) 0.0452(7) Uani 1 1 d . . . . .
H35A H -0.0904 0.6229 0.1867 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3594(2) 0.3947(2) 0.14128(16) 0.0388(6) Uani 1 1 d . . . . .
C37 C -0.3266(3) 0.2981(3) 0.10203(19) 0.0518(8) Uani 1 1 d . . . . .
C38 C -0.4209(3) 0.4403(3) 0.08102(19) 0.0555(9) Uani 1 1 d . . . . .
C39 C -0.4297(2) 0.3803(2) 0.19121(15) 0.0365(6) Uani 1 1 d . . . . .
C40 C -0.4815(2) 0.2929(2) 0.18584(18) 0.0468(8) Uani 1 1 d . . . . .
H40A H -0.4721 0.2376 0.1524 0.056 Uiso 1 1 calc R U . . .
C41 C -0.5479(2) 0.2860(2) 0.22976(19) 0.0488(8) Uani 1 1 d . . . . .
H41A H -0.5814 0.2261 0.2260 0.059 Uiso 1 1 calc R U . . .
C42 C -0.5645(2) 0.3674(2) 0.27885(16) 0.0385(6) Uani 1 1 d . . . . .
C43 C -0.5118(2) 0.4549(2) 0.28464(17) 0.0422(7) Uani 1 1 d . . . . .
H43A H -0.5213 0.5103 0.3179 0.051 Uiso 1 1 calc R U . . .
C44 C -0.4454(2) 0.4614(2) 0.24180(18) 0.0432(7) Uani 1 1 d . . . . .
H44A H -0.4103 0.5211 0.2468 0.052 Uiso 1 1 calc R U . . .
C45 C -0.6403(2) 0.3601(2) 0.32376(16) 0.0417(7) Uani 1 1 d . . . . .
C46 C 0.4486(2) 0.71666(19) 0.25923(15) 0.0329(6) Uani 1 1 d . . . . .
C47 C 0.5200(2) 0.7584(2) 0.22293(15) 0.0353(6) Uani 1 1 d . . . . .
C48 C 0.4874(2) 0.7672(3) 0.15126(17) 0.0519(9) Uani 1 1 d . . . . .
H48A H 0.4218 0.7430 0.1244 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5502(3) 0.8111(3) 0.11867(18) 0.0590(10) Uani 1 1 d . . . . .
H49A H 0.5267 0.8152 0.0701 0.071 Uiso 1 1 calc R U . . .
C50 C 0.6471(2) 0.8487(2) 0.15716(16) 0.0456(8) Uani 1 1 d . . . . .
C51 C 0.6805(2) 0.8382(3) 0.22775(17) 0.0508(8) Uani 1 1 d . . . . .
H51A H 0.7463 0.8620 0.2542 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6183(2) 0.7929(2) 0.26057(18) 0.0479(8) Uani 1 1 d . . . . .
H52A H 0.6431 0.7858 0.3083 0.058 Uiso 1 1 calc R U . . .
C53 C 0.7213(3) 0.8997(3) 0.12441(17) 0.0539(9) Uani 1 1 d . . . . .
C54 C 0.6668(4) 0.9326(5) 0.0558(2) 0.095(2) Uani 1 1 d . . . . .
C55 C 0.7963(4) 0.8236(3) 0.1041(2) 0.0730(13) Uani 1 1 d . . . . .
C56 C 0.7785(2) 0.9924(2) 0.18123(16) 0.0407(7) Uani 1 1 d . . . . .
C57 C 0.7265(2) 1.0505(2) 0.22572(18) 0.0453(7) Uani 1 1 d . . . . .
H57A H 0.6576 1.0348 0.2190 0.054 Uiso 1 1 calc R U . . .
C58 C 0.7754(2) 1.1309(2) 0.27961(18) 0.0435(7) Uani 1 1 d . . . . .
H58A H 0.7391 1.1693 0.3083 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8786(2) 1.1551(2) 0.29154(16) 0.0371(6) Uani 1 1 d . . . . .
C60 C 0.9288(2) 1.1000(2) 0.24403(17) 0.0420(7) Uani 1 1 d . . . . .
H60A H 0.9971 1.1170 0.2495 0.050 Uiso 1 1 calc R U . . .
C61 C 0.8795(2) 1.0208(2) 0.18906(17) 0.0445(7) Uani 1 1 d . . . . .
H61A H 0.9142 0.9862 0.1571 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9347(2) 1.2347(2) 0.35601(18) 0.0443(7) Uani 1 1 d . . . . .
O18 O 1.4087(4) 1.3035(5) 0.5449(3) 0.201(3) Uani 1 1 d . . . . .
H18A H 1.4349 1.3036 0.5897 0.241 Uiso 1 1 d R U . . .
H18B H 1.4498 1.3357 0.5299 0.241 Uiso 1 1 d R U . . .
O19 O 1.2755(3) 1.6030(3) 0.5867(3) 0.1428(17) Uani 1 1 d . . . . .
H19B H 1.2403 1.6136 0.5470 0.171 Uiso 1 1 d R U . . .
H19C H 1.2763 1.6512 0.6224 0.171 Uiso 1 1 d R U . . .
O20 O 0.2205(4) 0.7242(3) 0.4705(3) 0.1505(18) Uani 1 1 d . . . . .
H20C H 0.2469 0.6980 0.4360 0.181 Uiso 1 1 d R U . . .
H20D H 0.2208 0.7848 0.4737 0.181 Uiso 1 1 d R U . . .
O21 O 1.4892(10) 1.4472(8) 0.5136(7) 0.196(5) Uiso 0.5 1 d . . P A 1
H21C H 1.5080 1.4895 0.5545 0.236 Uiso 0.5 1 d R U P A 1
H21D H 1.5389 1.4373 0.4943 0.236 Uiso 0.5 1 d R U P A 1
O22 O 1.4363(7) 1.6957(6) 0.5497(5) 0.135(3) Uiso 0.5 1 d . . P B 2
H22A H 1.3893 1.7145 0.5200 0.161 Uiso 0.5 1 d R U P B 2
H22B H 1.4234 1.7049 0.5918 0.161 Uiso 0.5 1 d R U P B 2
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'
F F 0.0171 0.0103 '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
O5 Co1 O9 172.85(8) . . ?
O5 Co1 O13 97.34(9) . . ?
O9 Co1 O13 89.81(8) . . ?
O5 Co1 N1 90.01(9) . . ?
O9 Co1 N1 90.06(8) . . ?
O13 Co1 N1 90.55(9) . . ?
O5 Co1 N4 87.30(9) . 1_565 ?
O9 Co1 N4 85.56(8) . 1_565 ?
O13 Co1 N4 174.84(9) . 1_565 ?
N1 Co1 N4 87.17(8) . 1_565 ?
O5 Co1 N8 89.72(9) . 2_776 ?
O9 Co1 N8 89.45(8) . 2_776 ?
O13 Co1 N8 95.49(9) . 2_776 ?
N1 Co1 N8 173.93(9) . 2_776 ?
N4 Co1 N8 86.76(9) 1_565 2_776 ?
O11 Co2 O17 89.83(8) . . ?
O11 Co2 O15 90.82(10) . . ?
O17 Co2 O15 87.12(9) . . ?
O11 Co2 O16 177.86(11) . . ?
O17 Co2 O16 90.81(10) . . ?
O15 Co2 O16 91.25(11) . . ?
O11 Co2 O14 90.48(9) . . ?
O17 Co2 O14 179.66(9) . . ?
O15 Co2 O14 93.03(9) . . ?
O16 Co2 O14 88.88(11) . . ?
O11 Co2 N5 90.73(10) . . ?
O17 Co2 N5 87.19(9) . . ?
O15 Co2 N5 174.10(10) . . ?
O16 Co2 N5 87.27(11) . . ?
O14 Co2 N5 92.66(9) . . ?
C29 O5 Co1 143.5(2) . . ?
C46 O9 Co1 132.48(18) . . ?
C62 O11 Co2 129.5(2) . . ?
Co1 O13 H13C 109.1 . . ?
Co1 O13 H13D 109.1 . . ?
H13C O13 H13D 107.9 . . ?
Co2 O14 H14C 109.2 . . ?
Co2 O14 H14D 110.6 . . ?
H14C O14 H14D 109.6 . . ?
Co2 O15 H15C 112.8 . . ?
Co2 O15 H15D 112.3 . . ?
H15C O15 H15D 110.2 . . ?
Co2 O16 H16C 113.3 . . ?
Co2 O16 H16D 113.5 . . ?
H16C O16 H16D 110.9 . . ?
Co2 O17 H17C 110.7 . . ?
Co2 O17 H17D 110.6 . . ?
H17C O17 H17D 108.8 . . ?
C5 N1 C1 117.4(2) . . ?
C5 N1 Co1 122.63(18) . . ?
C1 N1 Co1 119.89(18) . . ?
C7 N2 C6 122.4(2) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
C8 N3 C9 123.7(2) . . ?
C8 N3 H3A 118.2 . . ?
C9 N3 H3A 118.2 . . ?
C13 N4 C14 117.5(2) . . ?
C13 N4 Co1 122.31(18) . 1_545 ?
C14 N4 Co1 120.23(18) . 1_545 ?
C15 N5 C19 116.6(3) . . ?
C15 N5 Co2 121.1(2) . . ?
C19 N5 Co2 122.1(2) . . ?
C21 N6 C20 125.2(3) . . ?
C21 N6 H6A 117.4 . . ?
C20 N6 H6A 117.4 . . ?
C22 N7 C23 123.3(3) . . ?
C22 N7 H7A 118.3 . . ?
C23 N7 H7A 118.3 . . ?
C28 N8 C27 116.8(3) . . ?
C28 N8 Co1 125.51(19) . 2_776 ?
C27 N8 Co1 116.18(19) . 2_776 ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C6 123.5(2) . . ?
C5 C4 C6 119.6(2) . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C4 111.7(2) . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
N2 C6 H6C 109.3 . . ?
C4 C6 H6C 109.3 . . ?
H6B C6 H6C 107.9 . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C8 121.5(2) . . ?
N2 C7 C8 113.6(2) . . ?
O2 C8 N3 125.9(3) . . ?
O2 C8 C7 121.3(3) . . ?
N3 C8 C7 112.8(2) . . ?
N3 C9 C10 111.6(2) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C14 C10 C11 117.6(3) . . ?
C14 C10 C9 120.3(3) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
N4 C13 C12 122.7(3) . . ?
N4 C13 H13B 118.7 . . ?
C12 C13 H13B 118.7 . . ?
N4 C14 C10 123.8(3) . . ?
N4 C14 H14B 118.1 . . ?
C10 C14 H14B 118.1 . . ?
N5 C15 C16 123.0(4) . . ?
N5 C15 H15B 118.5 . . ?
C16 C15 H15B 118.5 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16B 120.5 . . ?
C17 C16 H16B 120.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17B 120.2 . . ?
C18 C17 H17B 120.2 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 C20 122.0(3) . . ?
C19 C18 C20 121.1(3) . . ?
N5 C19 C18 124.7(3) . . ?
N5 C19 H19A 117.6 . . ?
C18 C19 H19A 117.6 . . ?
N6 C20 C18 111.4(3) . . ?
N6 C20 H20A 109.3 . . ?
C18 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C18 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O3 C21 N6 124.3(3) . . ?
O3 C21 C22 120.7(3) . . ?
N6 C21 C22 115.0(3) . . ?
O4 C22 N7 124.1(3) . . ?
O4 C22 C21 119.5(3) . . ?
N7 C22 C21 116.4(3) . . ?
N7 C23 C24 113.8(3) . . ?
N7 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N7 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C28 117.6(3) . . ?
C25 C24 C23 119.6(3) . . ?
C28 C24 C23 122.7(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
N8 C27 C26 123.1(3) . . ?
N8 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
N8 C28 C24 124.2(3) . . ?
N8 C28 H28A 117.9 . . ?
C24 C28 H28A 117.9 . . ?
O6 C29 O5 125.5(3) . . ?
O6 C29 C30 118.8(3) . . ?
O5 C29 C30 115.6(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C29 121.0(2) . . ?
C31 C30 C29 120.8(3) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 118.2(3) . . ?
C34 C33 C36 123.9(3) . . ?
C32 C33 C36 117.7(2) . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35A 119.3 . . ?
C30 C35 H35A 119.3 . . ?
C39 C36 C33 111.3(2) . . ?
C39 C36 C37 113.0(3) . . ?
C33 C36 C37 105.3(2) . . ?
C39 C36 C38 106.5(2) . . ?
C33 C36 C38 113.0(3) . . ?
C37 C36 C38 107.8(3) . . ?
F1 C37 F2 106.9(3) . . ?
F1 C37 F3 106.8(3) . . ?
F2 C37 F3 106.1(3) . . ?
F1 C37 C36 112.2(3) . . ?
F2 C37 C36 113.5(3) . . ?
F3 C37 C36 110.9(3) . . ?
F5 C38 F6 106.9(3) . . ?
F5 C38 F4 106.5(3) . . ?
F6 C38 F4 106.4(3) . . ?
F5 C38 C36 111.6(3) . . ?
F6 C38 C36 111.6(3) . . ?
F4 C38 C36 113.4(3) . . ?
C40 C39 C44 118.1(3) . . ?
C40 C39 C36 123.7(3) . . ?
C44 C39 C36 118.1(3) . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 C45 121.3(3) . . ?
C41 C42 C45 120.3(3) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C39 121.1(3) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
O8 C45 O7 124.1(3) . . ?
O8 C45 C42 117.3(3) . . ?
O7 C45 C42 118.6(3) . . ?
O10 C46 O9 124.5(3) . . ?
O10 C46 C47 118.7(2) . . ?
O9 C46 C47 116.7(2) . . ?
C52 C47 C48 117.9(3) . . ?
C52 C47 C46 121.5(3) . . ?
C48 C47 C46 120.6(2) . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48A 119.3 . . ?
C47 C48 H48A 119.3 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C51 C50 C49 118.1(3) . . ?
C51 C50 C53 118.3(3) . . ?
C49 C50 C53 123.6(3) . . ?
C50 C51 C52 121.5(3) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C47 C52 C51 120.4(3) . . ?
C47 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C54 C53 C50 112.3(3) . . ?
C54 C53 C56 106.3(3) . . ?
C50 C53 C56 110.6(2) . . ?
C54 C53 C55 110.5(4) . . ?
C50 C53 C55 106.0(3) . . ?
C56 C53 C55 111.1(3) . . ?
F8 C54 F9 107.0(5) . . ?
F8 C54 F7 107.3(4) . . ?
F9 C54 F7 105.8(4) . . ?
F8 C54 C53 112.2(4) . . ?
F9 C54 C53 111.4(4) . . ?
F7 C54 C53 112.8(5) . . ?
F12 C55 F11 108.3(4) . . ?
F12 C55 F10 108.9(4) . . ?
F11 C55 F10 105.7(3) . . ?
F12 C55 C53 112.7(3) . . ?
F11 C55 C53 109.9(4) . . ?
F10 C55 C53 111.1(4) . . ?
C61 C56 C57 118.4(3) . . ?
C61 C56 C53 122.7(3) . . ?
C57 C56 C53 118.9(3) . . ?
C58 C57 C56 121.0(3) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C59 120.6(3) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C60 C59 C58 117.9(3) . . ?
C60 C59 C62 121.1(3) . . ?
C58 C59 C62 120.9(3) . . ?
C61 C60 C59 121.4(3) . . ?
C61 C60 H60A 119.3 . . ?
C59 C60 H60A 119.3 . . ?
C60 C61 C56 120.4(3) . . ?
C60 C61 H61A 119.8 . . ?
C56 C61 H61A 119.8 . . ?
O12 C62 O11 125.0(3) . . ?
O12 C62 C59 117.7(3) . . ?
O11 C62 C59 117.3(3) . . ?
H18A O18 H18B 108.8 . . ?
H19B O19 H19C 109.2 . . ?
H20C O20 H20D 109.5 . . ?
O21 O21 H21C 77.2 2_886 . ?
O21 O21 H21D 75.8 2_886 . ?
H21C O21 H21D 109.7 . . ?
H22A O22 H22B 109.5 . . ?
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 O5 2.0624(19) . ?
Co1 O9 2.0764(18) . ?
Co1 O13 2.113(2) . ?
Co1 N1 2.159(2) . ?
Co1 N4 2.183(2) 1_565 ?
Co1 N8 2.185(2) 2_776 ?
Co2 O11 2.074(2) . ?
Co2 O17 2.089(2) . ?
Co2 O15 2.091(2) . ?
Co2 O16 2.107(3) . ?
Co2 O14 2.127(2) . ?
Co2 N5 2.166(3) . ?
F1 C37 1.322(4) . ?
F2 C37 1.330(4) . ?
F3 C37 1.343(4) . ?
F4 C38 1.338(4) . ?
F5 C38 1.327(4) . ?
F6 C38 1.328(4) . ?
F7 C54 1.347(6) . ?
F8 C54 1.319(7) . ?
F9 C54 1.338(4) . ?
F10 C55 1.352(4) . ?
F11 C55 1.341(4) . ?
F12 C55 1.297(5) . ?
O1 C7 1.226(3) . ?
O2 C8 1.215(3) . ?
O3 C21 1.217(4) . ?
O4 C22 1.210(4) . ?
O5 C29 1.260(3) . ?
O6 C29 1.249(4) . ?
O7 C45 1.269(4) . ?
O8 C45 1.263(4) . ?
O9 C46 1.257(3) . ?
O10 C46 1.244(3) . ?
O11 C62 1.251(4) . ?
O12 C62 1.242(4) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8500 . ?
O14 H14C 0.8497 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8499 . ?
O15 H15D 0.8502 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8500 . ?
O17 H17C 0.8501 . ?
O17 H17D 0.8501 . ?
N1 C5 1.332(3) . ?
N1 C1 1.342(4) . ?
N2 C7 1.325(3) . ?
N2 C6 1.449(4) . ?
N2 H2A 0.8600 . ?
N3 C8 1.326(4) . ?
N3 C9 1.455(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.333(3) . ?
N4 C14 1.344(3) . ?
N4 Co1 2.183(2) 1_545 ?
N5 C15 1.333(4) . ?
N5 C19 1.335(4) . ?
N6 C21 1.292(4) . ?
N6 C20 1.464(4) . ?
N6 H6A 0.8600 . ?
N7 C22 1.292(4) . ?
N7 C23 1.441(4) . ?
N7 H7A 0.8600 . ?
N8 C28 1.331(4) . ?
N8 C27 1.336(4) . ?
N8 Co1 2.185(2) 2_776 ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C6 1.512(4) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.535(4) . ?
C9 C10 1.507(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.375(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 H13B 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C16 1.370(5) . ?
C15 H15B 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16B 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17B 0.9300 . ?
C18 C19 1.380(4) . ?
C18 C20 1.503(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.524(5) . ?
C23 C24 1.501(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.378(4) . ?
C24 C28 1.384(4) . ?
C25 C26 1.374(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.503(4) . ?
C30 C35 1.384(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.391(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.385(4) . ?
C33 C36 1.547(4) . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C39 1.547(4) . ?
C36 C37 1.548(4) . ?
C36 C38 1.550(4) . ?
C39 C40 1.375(4) . ?
C39 C44 1.389(4) . ?
C40 C41 1.391(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.381(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.380(4) . ?
C42 C45 1.509(4) . ?
C43 C44 1.374(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C46 C47 1.500(4) . ?
C47 C52 1.377(4) . ?
C47 C48 1.381(4) . ?
C48 C49 1.379(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.375(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.371(4) . ?
C50 C53 1.547(4) . ?
C51 C52 1.388(4) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 C54 1.537(6) . ?
C53 C56 1.549(4) . ?
C53 C55 1.571(6) . ?
C56 C61 1.386(4) . ?
C56 C57 1.391(5) . ?
C57 C58 1.378(4) . ?
C57 H57A 0.9300 . ?
C58 C59 1.391(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.390(4) . ?
C59 C62 1.499(4) . ?
C60 C61 1.378(4) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
O18 H18A 0.8504 . ?
O18 H18B 0.8500 . ?
O19 H19B 0.8501 . ?
O19 H19C 0.8500 . ?
O20 H20C 0.8497 . ?
O20 H20D 0.8500 . ?
O21 O21 1.73(2) 2_886 ?
O21 H21C 0.8500 . ?
O21 H21D 0.8501 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8501 . ?
