#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:54:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232458.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_7232458
loop_
_publ_author_name
'Hua, Carol'
'D'Alessandro, Deanna M.'
_publ_section_title
;
 Electrochemical and spectroscopic properties of a cobalt framework with
 (3,7)-c topology
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2381
_journal_paper_doi               10.1039/C9CE00050J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C122 H72 Co4 N16 O16'
_chemical_formula_sum            'C122 H72 Co4 N16 O16'
_chemical_formula_weight         2253.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-08 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.402(6)
_cell_length_b                   21.109(4)
_cell_length_c                   31.916(6)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.145
_cell_measurement_theta_min      2.951
_cell_volume                     19536(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 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            270526
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.817
_diffrn_reflns_theta_min         0.773
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.766
_exptl_crystal_description       Block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         37079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1449P)²+3.7358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25710
_reflns_number_total             37079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00050j2.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments          'Adding full bibliography for 7232458.cif.'
_cod_original_cell_volume        19535(8)
_cod_database_code               7232458
_shelx_shelxl_version_number     2018/3
_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
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C8(H8), C5(H5), C12(H12), C9(H9), C15(H15), C7(H7), C10(H10),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C027(H027), C028(H028),
 C02A(H02A), C02C(H02C), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K),
 C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02U(H02U), C02V(H02V),
 C02X(H02X), C030(H030), C032(H032), C033(H033), C034(H034), C037(H037),
 C038(H038), C03A(H03A), C03B(H03B), C03E(H03E), C03F(H03F), C03H(H03H),
 C03I(H03I), C03J(H03J), C03L(H03L), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Z(H03Z),
 C041(H041), C042(H042), C044(H044), C047(H047), C048(H048), C04A(H04A),
 C04B(H04B), C04C(H04C), C04E(H04E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Co4 Co 0.93262(2) 0.10410(2) 0.51365(2) 0.06109(13) Uani 1 1 d .
Co3 Co 0.92982(2) 0.24056(2) 0.45258(2) 0.06390(14) Uani 1 1 d .
Co1 Co 0.40798(2) 0.39471(2) 0.46690(2) 0.06781(15) Uani 1 1 d .
Co2 Co 0.42204(2) 0.26370(2) 0.53591(2) 0.07053(15) Uani 1 1 d .
O005 O -0.03101(8) 0.19533(9) 0.51447(7) 0.0614(5) Uani 1 1 d .
O006 O 0.00639(8) 0.10743(9) 0.54222(8) 0.0675(6) Uani 1 1 d .
O007 O 0.93257(9) 0.07921(9) 0.45186(8) 0.0724(6) Uani 1 1 d .
O008 O 0.47285(10) 0.36783(11) 0.47853(10) 0.0837(7) Uani 1 1 d .
O009 O 0.42153(10) 0.42801(11) 0.53078(9) 0.0836(7) Uani 1 1 d .
O00A O 0.37334(8) 0.31105(10) 0.48085(8) 0.0681(6) Uani 1 1 d .
O00B O 0.94553(10) 0.16713(10) 0.41943(9) 0.0793(7) Uani 1 1 d .
O00C O 0.86483(9) 0.12733(11) 0.48878(9) 0.0733(6) Uani 1 1 d .
O00D O 0.40218(11) 0.71082(12) 0.88993(9) 0.0873(8) Uani 1 1 d .
O00E O 0.86523(9) 0.20887(11) 0.44480(9) 0.0762(6) Uani 1 1 d .
O00F O 0.43603(12) 0.34321(12) 0.57564(9) 0.0915(8) Uani 1 1 d .
O00G O 0.47494(10) 0.27721(12) 0.51500(9) 0.0841(7) Uani 1 1 d .
N9 N 0.92026(10) 1.01008(11) 0.52725(10) 0.0670(7) Uani 1 1 d .
O00I O 0.95612(11) -0.20783(12) 0.09555(9) 0.0895(8) Uani 1 1 d .
O00J O 0.47547(11) 0.69714(11) 0.93212(10) 0.0855(8) Uani 1 1 d .
N10 N 0.91815(11) 0.31704(12) 0.49045(10) 0.0718(8) Uani 1 1 d .
O00L O 0.33544(10) 0.39860(11) 0.45490(10) 0.0879(8) Uani 1 1 d .
O00M O 0.88257(12) -0.23017(16) 0.07369(11) 0.1049(10) Uani 1 1 d .
N1 N 0.43348(11) 0.87429(13) 0.08031(11) 0.0724(8) Uani 1 1 d .
N2 N 0.41425(11) 0.48805(12) 0.44744(10) 0.0720(8) Uani 1 1 d .
C16 C 0.00665(12) 0.16477(14) 0.53130(11) 0.0619(8) Uani 1 1 d .
N11 N 0.89188(17) 0.63365(16) 0.89658(13) 0.0995(12) Uani 1 1 d .
C00R C 0.05017(13) 0.19613(16) 0.53598(12) 0.0709(9) Uani 1 1 d .
C00S C 0.90728(13) 0.88982(13) 0.55936(12) 0.0689(9) Uani 1 1 d .
C3 C 0.41176(13) 0.61006(14) 0.41221(12) 0.0680(8) Uani 1 1 d .
C00U C 0.84658(13) 0.17434(15) 0.46383(12) 0.0678(8) Uani 1 1 d .
C00V C 0.49079(14) 0.31571(17) 0.49507(13) 0.0738(9) Uani 1 1 d .
C00W C 0.89532(15) 0.47975(14) 0.56005(12) 0.0748(10) Uani 1 1 d .
C6 C 0.90073(14) 0.82671(14) 0.57617(13) 0.0716(9) Uani 1 1 d .
N00Y N 0.40875(16) 1.17879(14) 0.49554(12) 0.0973(11) Uani 1 1 d .
C00Z C 0.40941(14) 0.67316(14) 0.39205(12) 0.0707(9) Uani 1 1 d .
C11 C 0.90178(14) 0.42278(14) 0.53635(12) 0.0723(9) Uani 1 1 d .
C4 C 0.95190(14) 0.96522(14) 0.53704(13) 0.0736(10) Uani 1 1 d .
H4 H 0.979115 0.973906 0.533017 0.088 Uiso 1 1 calc R
C2 C 0.44340(14) 0.69581(17) 0.37817(13) 0.0778(10) Uani 1 1 d .
H2 H 0.468887 0.670539 0.381986 0.093 Uiso 1 1 calc R
C013 C 0.93703(14) 0.10845(14) 0.42021(12) 0.0725(9) Uani 1 1 d .
C014 C 0.43129(15) 0.40166(16) 0.56789(14) 0.0777(10) Uani 1 1 d .
C015 C 0.33748(14) 0.34465(17) 0.47203(13) 0.0745(9) Uani 1 1 d .
C8 C 0.92684(17) 0.72018(15) 0.59937(15) 0.0897(12) Uani 1 1 d .
H8 H 0.948575 0.688493 0.603136 0.108 Uiso 1 1 calc R
N017 N 0.88279(15) 0.64749(11) 0.62652(12) 0.0941(12) Uani 1 1 d .
C018 C 0.41621(16) 0.86516(16) 0.20743(13) 0.0821(11) Uani 1 1 d .
C5 C 0.94671(15) 0.90625(14) 0.55291(16) 0.0845(12) Uani 1 1 d .
H5 H 0.970434 0.876833 0.559409 0.101 Uiso 1 1 calc R
C12 C 0.93770(16) 0.32227(15) 0.53574(14) 0.0832(11) Uani 1 1 d .
H12 H 0.957137 0.289926 0.551992 0.100 Uiso 1 1 calc R
C9 C 0.90046(17) 0.47888(15) 0.60496(14) 0.0915(13) Uani 1 1 d .
H9 H 0.906912 0.440759 0.620788 0.110 Uiso 1 1 calc R
C1 C 0.42271(15) 0.86689(16) 0.16386(13) 0.0785(10) Uani 1 1 d .
C01D C 0.89000(17) 0.70798(14) 0.60947(14) 0.0852(12) Uani 1 1 d .
C17 C 0.93407(16) 0.07099(16) 0.37935(14) 0.0841(11) Uani 1 1 d .
C15 C 0.09102(15) 0.15976(19) 0.54897(15) 0.0860(11) Uani 1 1 d .
H15 H 0.090820 0.117822 0.557821 0.103 Uiso 1 1 calc R
C01G C 0.4414(2) 0.68830(17) 0.89605(16) 0.0853(12) Uani 1 1 d .
C7 C 0.93324(16) 0.77911(15) 0.58341(15) 0.0870(12) Uani 1 1 d .
H7 H 0.959575 0.786755 0.577518 0.104 Uiso 1 1 calc R
C10 C 0.88051(16) 0.41506(17) 0.48948(14) 0.0883(11) Uani 1 1 d .
H10 H 0.859587 0.445237 0.472122 0.106 Uiso 1 1 calc R
C18 C 0.29858(14) 0.32125(19) 0.48375(14) 0.0828(10) Uani 1 1 d .
N5 N 0.16703(16) 0.2848(2) 0.52414(15) 0.1107(12) Uani 1 1 d .
N01L N 0.39973(18) 0.85437(13) 0.33255(12) 0.1146(15) Uani 1 1 d .
C01M C 0.42883(18) 0.91457(16) 0.23768(14) 0.0922(13) Uani 1 1 d .
H01M H 0.441343 0.950728 0.230246 0.111 Uiso 1 1 calc R
C01N C 0.40257(16) 0.83515(17) 0.08656(14) 0.0845(11) Uani 1 1 d .
H01N H 0.384157 0.810342 0.062293 0.101 Uiso 1 1 calc R
C01O C 0.89019(16) 0.36356(16) 0.46896(14) 0.0855(11) Uani 1 1 d .
H01O H 0.876075 0.360980 0.437517 0.103 Uiso 1 1 calc R
C01P C 0.92374(16) 0.00711(17) 0.37598(14) 0.0887(12) Uani 1 1 d .
H01P H 0.919198 -0.012928 0.399887 0.106 Uiso 1 1 calc R
C01Q C 0.88488(16) 0.53791(14) 0.53772(13) 0.0821(11) Uani 1 1 d .
H01Q H 0.880921 0.540035 0.507344 0.099 Uiso 1 1 calc R
C01R C 0.05162(16) 0.25933(17) 0.52495(14) 0.0810(10) Uani 1 1 d .
H01R H 0.025194 0.283969 0.517650 0.097 Uiso 1 1 calc R
C01S C 0.45638(15) 0.90507(16) 0.15795(13) 0.0774(10) Uani 1 1 d .
H01S H 0.476091 0.929220 0.181926 0.093 Uiso 1 1 calc R
C01T C 0.44022(18) 0.75503(18) 0.35882(14) 0.0905(12) Uani 1 1 d .
H01T H 0.463606 0.769055 0.350003 0.109 Uiso 1 1 calc R
C01U C 0.46016(15) 0.90664(16) 0.11607(13) 0.0762(10) Uani 1 1 d .
H01U H 0.482957 0.932137 0.113025 0.091 Uiso 1 1 calc R
C01V C 0.53403(14) 0.2951(2) 0.48874(14) 0.0833(10) Uani 1 1 d .
C01W C 0.88107(16) 0.99483(17) 0.53206(19) 0.1046(16) Uani 1 1 d .
H01W H 0.857608 1.024810 0.524396 0.126 Uiso 1 1 calc R
C01X C 0.93056(16) 0.37329(16) 0.55975(13) 0.0812(11) Uani 1 1 d .
H01X H 0.944858 0.374460 0.591225 0.097 Uiso 1 1 calc R
C01Y C 0.4236(2) 0.91268(16) 0.27903(14) 0.1016(15) Uani 1 1 d .
H01Y H 0.433179 0.946815 0.298895 0.122 Uiso 1 1 calc R
C01Z C 0.89622(18) 0.53354(16) 0.62693(14) 0.0953(14) Uani 1 1 d .
H01Z H 0.900117 0.531373 0.657285 0.114 Uiso 1 1 calc R
C020 C 0.86239(16) 0.81420(16) 0.58615(17) 0.0965(14) Uani 1 1 d .
H020 H 0.840576 0.845829 0.582210 0.116 Uiso 1 1 calc R
C021 C 0.39694(17) 0.83011(18) 0.12670(14) 0.0914(12) Uani 1 1 d .
H021 H 0.375485 0.801576 0.129232 0.110 Uiso 1 1 calc R
N7 N 0.65692(18) 0.2229(2) 0.47602(17) 0.1262(14) Uani 1 1 d .
C023 C 0.38135(19) 0.59073(19) 0.4309(2) 0.122(2) Uani 1 1 d .
H023 H 0.359545 0.618872 0.433151 0.147 Uiso 1 1 calc R
N8 N 0.6681(2) 0.2586(3) 0.4553(2) 0.152(2) Uani 1 1 d .
N6 N 0.19295(17) 0.24533(18) 0.52411(15) 0.1112(13) Uani 1 1 d .
C026 C 0.88628(16) 0.59168(14) 0.60477(13) 0.0789(11) Uani 1 1 d .
C027 C 0.85599(17) 0.75478(15) 0.60203(17) 0.0960(14) Uani 1 1 d .
H027 H 0.829591 0.746259 0.607619 0.115 Uiso 1 1 calc R
C028 C 0.88025(18) 0.59266(14) 0.55958(14) 0.0906(13) Uani 1 1 d .
H028 H 0.872978 0.630600 0.543575 0.109 Uiso 1 1 calc R
C029 C 0.9190(2) -0.2059(2) 0.10140(17) 0.0972(13) Uani 1 1 d .
C02A C 0.92001(17) -0.02761(19) 0.33844(15) 0.0967(13) Uani 1 1 d .
H02A H 0.911132 -0.069936 0.335699 0.116 Uiso 1 1 calc R
C02B C 0.13051(17) 0.2505(2) 0.53409(15) 0.0934(13) Uani 1 1 d .
C02C C 0.13128(16) 0.1859(2) 0.54865(16) 0.1001(13) Uani 1 1 d .
H02C H 0.158293 0.162252 0.557677 0.120 Uiso 1 1 calc R
C02D C 0.79910(15) 0.18959(18) 0.45887(14) 0.0826(10) Uani 1 1 d .
C02E C 0.40431(18) 0.86007(17) 0.29059(14) 0.0930(13) Uani 1 1 d .
C02F C 0.4033(2) 0.79312(16) 0.35248(15) 0.1018(16) Uani 1 1 d .
C02G C 0.39606(18) 0.81246(17) 0.21908(14) 0.0931(13) Uani 1 1 d .
H02G H 0.386424 0.778425 0.199132 0.112 Uiso 1 1 calc R
C02H C 0.39031(19) 0.81035(17) 0.25983(14) 0.0995(14) Uani 1 1 d .
H02H H 0.376759 0.774864 0.266820 0.119 Uiso 1 1 calc R
C02I C 0.8812(2) 0.64675(18) 0.75836(16) 0.1041(16) Uani 1 1 d .
C02J C 0.09117(17) 0.2864(2) 0.52456(15) 0.0905(12) Uani 1 1 d .
H02J H 0.091474 0.329192 0.517815 0.109 Uiso 1 1 calc R
C02K C 0.87380(16) 0.93635(18) 0.5480(2) 0.1080(17) Uani 1 1 d .
H02K H 0.846001 0.928331 0.551012 0.130 Uiso 1 1 calc R
C02L C 0.8812(2) 0.64698(14) 0.67117(15) 0.0941(14) Uani 1 1 d .
C02M C 0.44604(16) 0.50850(19) 0.4341(2) 0.1112(18) Uani 1 1 d .
H02M H 0.470396 0.481552 0.436828 0.133 Uiso 1 1 calc R
C02N C 0.29625(17) 0.2588(2) 0.49587(18) 0.1056(15) Uani 1 1 d .
H02N H 0.319431 0.231194 0.496144 0.127 Uiso 1 1 calc R
C02O C 0.55356(18) 0.2378(2) 0.50594(19) 0.1102(16) Uani 1 1 d .
H02O H 0.540487 0.212727 0.521802 0.132 Uiso 1 1 calc R
C02P C 0.3756(2) 1.0141(2) 0.36738(17) 0.1133(17) Uani 1 1 d .
H02P H 0.357994 1.049537 0.354210 0.136 Uiso 1 1 calc R
N13 N 0.9092(2) -0.0725(3) 0.25430(19) 0.1392(17) Uani 1 1 d .
C02R C 0.47921(19) 0.60103(18) 0.86880(17) 0.0987(14) Uani 1 1 d .
C02S C 0.4386(2) 0.4430(2) 0.60812(15) 0.1017(14) Uani 1 1 d .
C02T C 0.4457(2) 0.6486(2) 0.85886(17) 0.1038(14) Uani 1 1 d .
C02U C 0.3831(2) 0.5301(2) 0.4462(2) 0.129(2) Uani 1 1 d .
H02U H 0.360454 0.517670 0.456603 0.155 Uiso 1 1 calc R
C02V C 0.37196(19) 0.71382(19) 0.38556(17) 0.1058(16) Uani 1 1 d .
H02V H 0.348545 0.700289 0.394506 0.127 Uiso 1 1 calc R
C02W C 0.8832(2) 0.64282(18) 0.80527(16) 0.1076(17) Uani 1 1 d .
C02X C 0.44558(17) 0.5676(2) 0.4162(2) 0.129(2) Uani 1 1 d .
H02X H 0.468973 0.578861 0.406555 0.155 Uiso 1 1 calc R
N12 N 0.9325(2) -0.0284(3) 0.26287(19) 0.149(2) Uani 1 1 d .
C02Z C 0.7137(2) 0.2278(3) 0.4571(2) 0.129(2) Uani 1 1 d .
C030 C 0.7777(2) 0.2451(3) 0.4370(2) 0.130(2) Uani 1 1 d .
H030 H 0.792521 0.270992 0.423209 0.156 Uiso 1 1 calc R
C031 C 0.4010(2) 0.90816(17) 0.35984(16) 0.1112(18) Uani 1 1 d .
C032 C 0.55382(18) 0.3338(2) 0.4668(2) 0.1120(16) Uani 1 1 d .
H032 H 0.541735 0.373629 0.456177 0.134 Uiso 1 1 calc R
C033 C 0.3687(2) 0.77270(19) 0.36650(19) 0.1180(19) Uani 1 1 d .
H033 H 0.343718 0.798753 0.362962 0.142 Uiso 1 1 calc R
C034 C 0.3909(3) 1.1789(2) 0.45212(18) 0.147(3) Uani 1 1 d .
H034 H 0.377449 1.216470 0.437959 0.176 Uiso 1 1 calc R
C035 C 0.61220(18) 0.2542(3) 0.4784(2) 0.1161(17) Uani 1 1 d .
C036 C 0.4437(2) 0.4152(2) 0.65014(17) 0.127(2) Uani 1 1 d .
C037 C 0.3746(2) 0.96179(19) 0.34056(16) 0.1136(17) Uani 1 1 d .
H037 H 0.356252 0.962440 0.309727 0.136 Uiso 1 1 calc R
C038 C 0.8467(2) 0.6185(3) 0.72275(18) 0.1214(18) Uani 1 1 d .
H038 H 0.822867 0.598059 0.727741 0.146 Uiso 1 1 calc R
C039 C 0.4025(2) 1.01416(17) 0.41351(16) 0.1135(18) Uani 1 1 d .
C03A C 0.5927(2) 0.2171(3) 0.4998(2) 0.135(2) Uani 1 1 d .
H03A H 0.605216 0.177579 0.510618 0.162 Uiso 1 1 calc R
C03B C 0.8469(2) 0.6198(3) 0.67963(17) 0.1220(18) Uani 1 1 d .
H03B H 0.822575 0.601338 0.655882 0.146 Uiso 1 1 calc R
C03C C 0.2312(2) 0.2752(2) 0.51069(18) 0.1050(15) Uani 1 1 d .
C03D C 0.4461(3) 0.4543(3) 0.6862(2) 0.149(3) Uani 1 1 d .
C03E C 0.5935(2) 0.3105(3) 0.4609(2) 0.133(2) Uani 1 1 d .
H03E H 0.606884 0.334459 0.444702 0.159 Uiso 1 1 calc R
C03F C 0.26650(18) 0.3624(3) 0.4865(2) 0.1240(19) Uani 1 1 d .
H03F H 0.267460 0.405027 0.479553 0.149 Uiso 1 1 calc R
C03G C 0.9172(2) -0.1707(3) 0.14153(16) 0.1096(16) Uani 1 1 d .
C03H C 0.9440(3) 0.1000(2) 0.34479(17) 0.131(2) Uani 1 1 d .
H03H H 0.951367 0.142913 0.346839 0.158 Uiso 1 1 calc R
C03I C 0.4262(3) 0.9087(2) 0.40484(17) 0.152(3) Uani 1 1 d .
H03I H 0.444438 0.873707 0.418095 0.183 Uiso 1 1 calc R
C03J C 0.26190(18) 0.2358(3) 0.50738(17) 0.1060(15) Uani 1 1 d .
H03J H 0.260210 0.192776 0.512831 0.127 Uiso 1 1 calc R
C03K C 0.9118(3) -0.1061(3) 0.2142(2) 0.141(2) Uani 1 1 d .
C03L C 0.7325(2) 0.1715(3) 0.4769(2) 0.141(2) Uani 1 1 d .
H03L H 0.716631 0.146329 0.489924 0.169 Uiso 1 1 calc R
C03M C 0.9302(2) 0.0034(3) 0.30376(16) 0.127(2) Uani 1 1 d .
C03N C 0.4061(2) 1.07178(18) 0.44267(15) 0.1116(18) Uani 1 1 d .
C03O C 0.77509(18) 0.1510(3) 0.4778(2) 0.1167(17) Uani 1 1 d .
H03O H 0.787263 0.112280 0.490782 0.140 Uiso 1 1 calc R
C03P C 0.4259(3) 0.96020(18) 0.43214(18) 0.149(3) Uani 1 1 d .
H03P H 0.441770 0.957632 0.463400 0.179 Uiso 1 1 calc R
C03Q C 0.8579(2) 0.6053(4) 0.8626(2) 0.151(3) Uani 1 1 d .
H03Q H 0.836208 0.581972 0.869442 0.182 Uiso 1 1 calc R
C03R C 0.3900(3) 1.1286(2) 0.42470(18) 0.150(3) Uani 1 1 d .
H03R H 0.378060 1.133847 0.393371 0.180 Uiso 1 1 calc R
C03S C 0.4827(2) 0.5645(2) 0.83363(19) 0.1104(15) Uani 1 1 d .
N4 N 0.4604(2) 0.5387(2) 0.75542(19) 0.152(2) Uani 1 1 d .
C03U C 0.7339(2) 0.2621(3) 0.4356(3) 0.159(3) Uani 1 1 d .
H03U H 0.719086 0.297730 0.419356 0.191 Uiso 1 1 calc R
C03V C 0.8533(3) 0.6089(4) 0.8173(2) 0.155(3) Uani 1 1 d .
H03V H 0.829181 0.587535 0.795147 0.186 Uiso 1 1 calc R
C03W C 0.8775(3) -0.1421(4) 0.1902(2) 0.175(3) Uani 1 1 d .
H03W H 0.852371 -0.146451 0.198553 0.210 Uiso 1 1 calc R
C03X C 0.8779(3) -0.1739(4) 0.1525(2) 0.165(3) Uani 1 1 d .
H03X H 0.852276 -0.197294 0.134456 0.198 Uiso 1 1 calc R
C03Y C 0.4396(3) 0.5101(2) 0.6046(2) 0.149(3) Uani 1 1 d .
C03Z C 0.2306(2) 0.3385(3) 0.5006(3) 0.144(2) Uani 1 1 d .
H03Z H 0.207995 0.365225 0.502737 0.173 Uiso 1 1 calc R
N3 N 0.4459(3) 0.5626(3) 0.7161(2) 0.187(3) Uani 1 1 d .
C041 C 0.4251(4) 1.1230(3) 0.5128(2) 0.218(5) Uani 1 1 d .
H041 H 0.438647 1.119532 0.544187 0.261 Uiso 1 1 calc R
C042 C 0.9160(3) 0.6735(3) 0.8832(2) 0.167(3) Uani 1 1 d .
H042 H 0.936872 0.699771 0.904834 0.201 Uiso 1 1 calc R
C043 C 0.4545(3) 0.5794(3) 0.7892(2) 0.144(2) Uani 1 1 d .
C044 C 0.9429(3) 0.0655(3) 0.3075(2) 0.156(3) Uani 1 1 d .
H044 H 0.950868 0.084544 0.285271 0.188 Uiso 1 1 calc R
C045 C 0.4164(3) 0.6602(3) 0.8143(2) 0.171(3) Uani 1 1 d .
C046 C 0.4223(4) 0.6278(4) 0.7798(3) 0.229(5) Uani 1 1 d .
C047 C 0.9523(2) -0.1330(4) 0.1657(3) 0.184(4) Uani 1 1 d .
H047 H 0.977855 -0.129299 0.157890 0.221 Uiso 1 1 calc R
C048 C 0.4238(4) 1.0705(3) 0.4880(2) 0.237(6) Uani 1 1 d .
H048 H 0.435336 1.032593 0.502912 0.284 Uiso 1 1 calc R
C049 C 0.4448(3) 0.5201(3) 0.6812(2) 0.167(3) Uani 1 1 d .
C04A C 0.9148(4) 0.6725(5) 0.7482(3) 0.242(6) Uani 1 1 d .
H04A H 0.939668 0.690997 0.771292 0.291 Uiso 1 1 calc R
C04B C 0.9120(3) 0.6786(3) 0.8395(2) 0.175(4) Uani 1 1 d .
H04B H 0.930247 0.708465 0.832724 0.210 Uiso 1 1 calc R
C04C C 0.9507(3) -0.0994(4) 0.2028(3) 0.205(4) Uani 1 1 d .
H04C H 0.974944 -0.072905 0.219649 0.246 Uiso 1 1 calc R
C04E C 0.9142(4) 0.6727(5) 0.7049(2) 0.229(6) Uani 1 1 d .
H04E H 0.938305 0.692000 0.699667 0.274 Uiso 1 1 calc R
C04F C 0.4417(4) 0.5474(3) 0.6407(3) 0.195(4) 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'
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
O006 Co4 O005 60.12(8) 1_655 1_655
O006 Co4 N1 88.35(11) 1_655 4_666
O007 Co4 O005 92.52(8) . 1_655
O007 Co4 O006 91.11(10) . 1_655
O007 Co4 N9 91.41(9) . 1_545
O007 Co4 N1 177.17(10) . 4_666
O00C Co4 O005 104.57(9) . 1_655
O00C Co4 O006 164.06(8) . 1_655
O00C Co4 O007 94.17(11) . .
O00C Co4 N9 93.45(10) . 1_545
O00C Co4 N1 87.09(11) . 4_666
N9 Co4 O005 161.21(11) 1_545 1_655
N9 Co4 O006 101.45(10) 1_545 1_655
N9 Co4 N1 85.98(10) 1_545 4_666
N1 Co4 O005 89.62(9) 4_666 1_655
O005 Co3 O00D 169.72(11) 1_655 4_665
O005 Co3 O00J 109.44(11) 1_655 4_665
O005 Co3 N10 88.69(10) 1_655 .
O005 Co3 C01G 139.36(15) 1_655 4_665
O00B Co3 O005 88.38(9) . 1_655
O00B Co3 O00D 88.37(10) . 4_665
O00B Co3 O00E 96.53(10) . .
O00B Co3 O00J 89.17(9) . 4_665
O00B Co3 N10 176.09(13) . .
O00B Co3 C01G 87.16(10) . 4_665
O00D Co3 O00J 60.76(12) 4_665 4_665
O00D Co3 N10 94.08(11) 4_665 .
O00D Co3 C01G 30.65(14) 4_665 4_665
O00E Co3 O005 99.14(9) . 1_655
O00E Co3 O00D 90.92(12) . 4_665
O00E Co3 O00J 151.01(11) . 4_665
O00E Co3 N10 86.48(11) . .
O00E Co3 C01G 121.50(16) . 4_665
O00J Co3 C01G 30.16(14) 4_665 4_665
N10 Co3 O00J 89.37(10) . 4_665
N10 Co3 C01G 93.39(11) . 4_665
O008 Co1 O009 96.02(12) . .
O008 Co1 O00A 106.28(9) . .
O008 Co1 O00L 165.74(10) . .
O008 Co1 N2 96.68(11) . .
O008 Co1 N11 86.03(15) . 4_565
O008 Co1 C015 136.52(11) . .
O009 Co1 O00A 90.23(9) . .
O009 Co1 O00L 88.02(12) . .
O009 Co1 N2 87.99(11) . .
O009 Co1 N11 175.64(11) . 4_565
O009 Co1 C015 86.04(12) . .
O00A Co1 C015 30.26(10) . .
O00L Co1 O00A 59.92(9) . .
O00L Co1 N11 90.91(15) . 4_565
O00L Co1 C015 29.92(10) . .
N2 Co1 O00A 157.04(10) . .
N2 Co1 O00L 97.13(10) . .
N2 Co1 N11 87.95(12) . 4_565
N2 Co1 C015 126.80(12) . .
N11 Co1 O00A 92.89(11) 4_565 .
N11 Co1 C015 95.13(15) 4_565 .
O00A Co2 O00I 164.82(10) . 4_556
O00A Co2 O00M 103.63(11) . 4_556
O00A Co2 N00Y 89.07(12) . 1_545
O00A Co2 C029 134.40(15) . 4_556
O00F Co2 O00A 92.44(10) . .
O00F Co2 O00I 89.18(11) . 4_556
O00F Co2 O00M 87.44(13) . 4_556
O00F Co2 N00Y 178.48(14) . 1_545
O00F Co2 C029 87.09(13) . 4_556
O00G Co2 O00A 94.77(10) . .
O00G Co2 O00F 94.59(12) . .
O00G Co2 O00I 100.15(11) . 4_556
O00G Co2 O00M 161.40(12) . 4_556
O00G Co2 N00Y 85.15(13) . 1_545
O00G Co2 C029 130.75(16) . 4_556
O00I Co2 O00M 61.35(12) 4_556 4_556
O00I Co2 N00Y 89.39(12) 4_556 1_545
O00I Co2 C029 30.61(15) 4_556 4_556
O00M Co2 C029 30.77(14) 4_556 4_556
N00Y Co2 O00M 92.33(14) 1_545 4_556
N00Y Co2 C029 91.94(14) 1_545 4_556
Co3 O005 Co4 105.49(10) 1_455 1_455
C16 O005 Co4 87.49(17) . 1_455
C16 O005 Co3 137.56(18) . 1_455
C16 O006 Co4 92.0(2) . 1_455
C013 O007 Co4 134.6(2) . .
C00V O008 Co1 125.8(2) . .
C014 O009 Co1 133.0(2) . .
Co2 O00A Co1 107.12(11) . .
C015 O00A Co1 88.40(18) . .
C015 O00A Co2 139.1(2) . .
C013 O00B Co3 129.5(2) . .
C00U O00C Co4 126.2(2) . .
C01G O00D Co3 90.8(3) . 4_566
C00U O00E Co3 140.0(3) . .
C014 O00F Co2 134.6(3) . .
C00V O00G Co2 142.6(2) . .
C4 N9 Co4 123.0(2) . 1_565
C4 N9 C01W 116.2(3) . .
C01W N9 Co4 120.2(2) . 1_565
C029 O00I Co2 88.5(3) . 4_655
C01G O00J Co3 86.5(2) . 4_566
C12 N10 Co3 124.5(2) . .
C01O N10 Co3 119.6(3) . .
C01O N10 C12 115.9(3) . .
C015 O00L Co1 90.8(2) . .
C029 O00M Co2 87.9(3) . 4_655
C01N N1 Co4 122.5(3) . 4_565
C01U N1 Co4 120.4(2) . 4_565
C01U N1 C01N 116.4(3) . .
C02M N2 Co1 125.4(2) . .
C02M N2 C02U 115.1(3) . .
C02U N2 Co1 119.4(2) . .
O005 C16 C00R 119.4(3) . .
O006 C16 O005 120.0(3) . .
O006 C16 C00R 120.5(3) . .
C03Q N11 Co1 120.5(4) . 4_666
C042 N11 Co1 125.2(4) . 4_666
C042 N11 C03Q 114.0(5) . .
C15 C00R C16 119.2(3) . .
C01R C00R C16 121.8(3) . .
C01R C00R C15 118.9(3) . .
C5 C00S C6 122.7(3) . .
C5 C00S C02K 114.8(3) . .
C02K C00S C6 122.5(3) . .
C023 C3 C00Z 122.4(3) . .
C02X C3 C00Z 123.1(3) . .
C02X C3 C023 114.4(3) . .
O00C C00U C02D 115.8(3) . .
O00E C00U O00C 126.1(3) . .
O00E C00U C02D 118.1(3) . .
O008 C00V C01V 118.5(3) . .
O00G C00V O008 125.6(3) . .
O00G C00V C01V 115.8(3) . .
C9 C00W C11 122.5(3) . .
C9 C00W C01Q 117.0(3) . .
C01Q C00W C11 120.5(3) . .
C7 C6 C00S 121.1(3) . .
C020 C6 C00S 120.6(3) . .
C020 C6 C7 118.2(3) . .
C034 N00Y Co2 123.4(3) . 1_565
C034 N00Y C041 113.1(4) . .
C041 N00Y Co2 122.7(4) . 1_565
C2 C00Z C3 122.5(3) . .
C2 C00Z C02V 116.4(3) . .
C02V C00Z C3 121.1(3) . .
C10 C11 C00W 122.8(3) . .
C10 C11 C01X 115.6(3) . .
C01X C11 C00W 121.6(3) . .
N9 C4 H4 118.3 . .
N9 C4 C5 123.5(3) . .
C5 C4 H4 118.3 . .
C00Z C2 H2 119.3 . .
C01T C2 C00Z 121.5(4) . .
C01T C2 H2 119.3 . .
O007 C013 O00B 126.4(3) . .
O007 C013 C17 117.3(3) . .
O00B C013 C17 116.2(3) . .
O009 C014 O00F 126.7(3) . .
O009 C014 C02S 117.4(3) . .
O00F C014 C02S 115.9(3) . .
O00A C015 Co1 61.33(17) . .
O00A C015 C18 120.1(3) . .
O00L C015 Co1 59.27(19) . .
O00L C015 O00A 119.8(3) . .
O00L C015 C18 120.0(3) . .
C18 C015 Co1 168.9(3) . .
C01D C8 H8 119.3 . .
C01D C8 C7 121.4(4) . .
C7 C8 H8 119.3 . .
C01D N017 C02L 116.7(3) . .
C026 N017 C01D 120.5(3) . .
C026 N017 C02L 121.6(3) . .
C01M C018 C1 122.3(3) . .
C01M C018 C02G 117.1(3) . .
C02G C018 C1 120.5(3) . .
C00S C5 C4 121.6(3) . .
C00S C5 H5 119.2 . .
C4 C5 H5 119.2 . .
N10 C12 H12 118.2 . .
N10 C12 C01X 123.7(3) . .
C01X C12 H12 118.2 . .
C00W C9 H9 119.3 . .
C00W C9 C01Z 121.3(3) . .
C01Z C9 H9 119.3 . .
C01S C1 C018 121.6(4) . .
C021 C1 C018 122.9(3) . .
C021 C1 C01S 115.5(3) . .
C8 C01D N017 122.5(3) . .
C8 C01D C027 119.6(3) . .
C027 C01D N017 117.9(3) . .
C01P C17 C013 121.2(3) . .
C01P C17 C03H 118.9(3) . .
C03H C17 C013 119.8(3) . .
C00R C15 H15 119.7 . .
C02C C15 C00R 120.6(4) . .
C02C C15 H15 119.7 . .
O00D C01G Co3 58.51(18) . 4_566
O00D C01G C02T 117.7(5) . .
O00J C01G Co3 63.34(19) . 4_566
O00J C01G O00D 121.7(3) . .
O00J C01G C02T 120.6(5) . .
C02T C01G Co3 175.3(4) . 4_566
C6 C7 C8 120.6(4) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C11 C10 H10 119.8 . .
C01O C10 C11 120.4(4) . .
C01O C10 H10 119.8 . .
C02N C18 C015 121.5(4) . .
C03F C18 C015 120.2(4) . .
C03F C18 C02N 118.1(4) . .
N6 N5 C02B 104.3(4) . .
C02E N01L C02F 118.9(3) . .
C02E N01L C031 121.7(3) . .
C031 N01L C02F 118.1(3) . .
C018 C01M H01M 118.7 . .
C018 C01M C01Y 122.6(3) . .
C01Y C01M H01M 118.7 . .
N1 C01N H01N 118.4 . .
N1 C01N C021 123.3(4) . .
C021 C01N H01N 118.4 . .
N10 C01O C10 124.8(4) . .
N10 C01O H01O 117.6 . .
C10 C01O H01O 117.6 . .
C17 C01P H01P 119.0 . .
C02A C01P C17 121.9(4) . .
C02A C01P H01P 119.0 . .
C00W C01Q H01Q 119.1 . .
C028 C01Q C00W 121.8(3) . .
C028 C01Q H01Q 119.1 . .
C00R C01R H01R 119.3 . .
C02J C01R C00R 121.4(4) . .
C02J C01R H01R 119.3 . .
C1 C01S H01S 120.3 . .
C01U C01S C1 119.5(4) . .
C01U C01S H01S 120.3 . .
C2 C01T H01T 119.6 . .
C02F C01T C2 120.9(4) . .
C02F C01T H01T 119.6 . .
N1 C01U C01S 124.1(3) . .
N1 C01U H01U 117.9 . .
C01S C01U H01U 117.9 . .
C02O C01V C00V 119.2(4) . .
C02O C01V C032 120.6(4) . .
C032 C01V C00V 120.2(4) . .
N9 C01W H01W 118.5 . .
N9 C01W C02K 123.0(3) . .
C02K C01W H01W 118.5 . .
C11 C01X H01X 120.2 . .
C12 C01X C11 119.6(4) . .
C12 C01X H01X 120.2 . .
C01M C01Y H01Y 120.0 . .
C02E C01Y C01M 120.0(4) . .
C02E C01Y H01Y 120.0 . .
C9 C01Z H01Z 119.2 . .
C9 C01Z C026 121.7(3) . .
C026 C01Z H01Z 119.2 . .
C6 C020 H020 119.5 . .
C6 C020 C027 121.0(4) . .
C027 C020 H020 119.5 . .
C1 C021 H021 119.5 . .
C01N C021 C1 121.0(4) . .
C01N C021 H021 119.5 . .
N8 N7 C035 103.2(5) . .
C3 C023 H023 120.1 . .
C02U C023 C3 119.9(4) . .
C02U C023 H023 120.1 . .
N7 N8 C02Z 100.6(5) . .
N5 N6 C03C 108.8(4) . .
C01Z C026 N017 122.6(3) . .
C028 C026 N017 120.2(3) . .
C028 C026 C01Z 117.3(3) . .
C01D C027 H027 120.4 . .
C020 C027 C01D 119.1(3) . .
C020 C027 H027 120.4 . .
C01Q C028 H028 119.5 . .
C026 C028 C01Q 121.0(3) . .
C026 C028 H028 119.5 . .
O00I C029 Co2 60.9(2) . 4_655
O00I C029 O00M 122.1(4) . .
O00I C029 C03G 119.1(5) . .
O00M C029 Co2 61.3(2) . 4_655
O00M C029 C03G 118.7(4) . .
C03G C029 Co2 179.8(5) . 4_655
C01P C02A H02A 121.2 . .
C01P C02A C03M 117.6(4) . .
C03M C02A H02A 121.2 . .
C02C C02B N5 127.7(4) . .
C02J C02B N5 112.5(4) . .
C02J C02B C02C 119.6(4) . .
C15 C02C C02B 118.6(4) . .
C15 C02C H02C 120.7 . .
C02B C02C H02C 120.7 . .
C030 C02D C00U 120.6(4) . .
C03O C02D C00U 121.3(4) . .
C03O C02D C030 118.0(4) . .
C01Y C02E N01L 122.6(4) . .
C01Y C02E C02H 118.1(3) . .
C02H C02E N01L 119.2(3) . .
C01T C02F N01L 121.2(4) . .
C01T C02F C033 119.6(3) . .
C033 C02F N01L 119.1(4) . .
C018 C02G H02G 119.6 . .
C02H C02G C018 120.8(4) . .
C02H C02G H02G 119.6 . .
C02E C02H H02H 119.3 . .
C02G C02H C02E 121.4(3) . .
C02G C02H H02H 119.3 . .
C038 C02I C02W 121.9(4) . .
C04A C02I C02W 122.8(6) . .
C04A C02I C038 115.0(5) . .
C01R C02J C02B 120.5(4) . .
C01R C02J H02J 119.8 . .
C02B C02J H02J 119.8 . .
C00S C02K C01W 120.9(3) . .
C00S C02K H02K 119.6 . .
C01W C02K H02K 119.6 . .
C03B C02L N017 122.5(5) . .
C04E C02L N017 119.9(5) . .
C04E C02L C03B 117.5(4) . .
N2 C02M H02M 118.2 . .
N2 C02M C02X 123.5(4) . .
C02X C02M H02M 118.2 . .
C18 C02N H02N 118.3 . .
C03J C02N C18 123.4(5) . .
C03J C02N H02N 118.3 . .
C01V C02O H02O 119.8 . .
C01V C02O C03A 120.4(5) . .
C03A C02O H02O 119.8 . .
C037 C02P H02P 119.5 . .
C039 C02P H02P 119.5 . .
C039 C02P C037 121.0(5) . .
N12 N13 C03K 110.5(6) . .
C03S C02R C02T 119.8(5) . .
C036 C02S C014 119.7(4) . .
C036 C02S C03Y 119.4(4) . .
C03Y C02S C014 120.9(4) . .
C02R C02T C01G 120.6(5) . .
C045 C02T C01G 119.2(5) . .
C045 C02T C02R 120.2(4) . .
N2 C02U C023 125.0(4) . .
N2 C02U H02U 117.5 . .
C023 C02U H02U 117.5 . .
C00Z C02V H02V 118.9 . .
C033 C02V C00Z 122.3(4) . .
C033 C02V H02V 118.9 . .
C03V C02W C02I 123.8(5) . .
C03V C02W C04B 113.0(5) . .
C04B C02W C02I 122.8(4) . .
C3 C02X C02M 121.6(4) . .
C3 C02X H02X 119.2 . .
C02M C02X H02X 119.2 . .
N13 N12 C03M 109.4(6) . .
C03L C02Z N8 127.8(5) . .
C03U C02Z N8 111.7(5) . .
C03U C02Z C03L 120.5(5) . .
C02D C030 H030 119.8 . .
C02D C030 C03U 120.4(5) . .
C03U C030 H030 119.8 . .
C037 C031 N01L 120.3(5) . .
C03I C031 N01L 121.7(4) . .
C03I C031 C037 117.9(4) . .
C01V C032 H032 121.5 . .
C01V C032 C03E 117.0(5) . .
C03E C032 H032 121.5 . .
C02F C033 H033 120.3 . .
C02V C033 C02F 119.4(4) . .
C02V C033 H033 120.3 . .
N00Y C034 H034 117.1 . .
N00Y C034 C03R 125.7(4) . .
C03R C034 H034 117.1 . .
C03A C035 N7 111.8(5) . .
C03A C035 C03E 121.2(5) . .
C03E C035 N7 127.0(5) . .
C03D C036 C02S 119.1(5) . .
C02P C037 C031 120.1(5) . .
C02P C037 H037 119.9 . .
C031 C037 H037 119.9 . .
C02I C038 H038 119.5 . .
C02I C038 C03B 121.0(5) . .
C03B C038 H038 119.5 . .
C02P C039 C03N 121.8(4) . .
C03P C039 C02P 117.9(4) . .
C03P C039 C03N 120.3(5) . .
C02O C03A H03A 120.2 . .
C035 C03A C02O 119.5(5) . .
C035 C03A H03A 120.2 . .
C02L C03B C038 121.5(5) . .
C02L C03B H03B 119.3 . .
C038 C03B H03B 119.3 . .
C03J C03C N6 115.8(4) . .
C03J C03C C03Z 122.9(4) . .
C03Z C03C N6 121.2(5) . .
C036 C03D C049 120.4(5) . .
C032 C03E H03E 119.5 . .
C035 C03E C032 121.1(5) . .
C035 C03E H03E 119.5 . .
C18 C03F H03F 120.7 . .
C18 C03F C03Z 118.7(5) . .
C03Z C03F H03F 120.7 . .
C03X C03G C029 120.8(5) . .
C047 C03G C029 119.6(5) . .
C047 C03G C03X 119.5(5) . .
C17 C03H H03H 119.8 . .
C044 C03H C17 120.5(5) . .
C044 C03H H03H 119.8 . .
C031 C03I H03I 119.0 . .
C031 C03I C03P 121.9(5) . .
C03P C03I H03I 119.0 . .
C02N C03J H03J 120.6 . .
C03C C03J C02N 118.8(5) . .
C03C C03J H03J 120.6 . .
C03W C03K N13 118.6(6) . .
C03W C03K C04C 120.7(5) . .
C04C C03K N13 120.7(7) . .
C02Z C03L H03L 119.3 . .
C02Z C03L C03O 121.4(5) . .
C03O C03L H03L 119.3 . .
C02A C03M N12 124.9(5) . .
C044 C03M C02A 121.3(4) . .
C044 C03M N12 113.5(5) . .
C03R C03N C039 122.0(4) . .
C048 C03N C039 123.6(4) . .
C048 C03N C03R 114.3(4) . .
C02D C03O H03O 120.6 . .
C03L C03O C02D 118.9(5) . .
C03L C03O H03O 120.6 . .
C039 C03P C03I 120.7(5) . .
C039 C03P H03P 119.6 . .
C03I C03P H03P 119.6 . .
N11 C03Q H03Q 118.4 . .
N11 C03Q C03V 123.2(6) . .
C03V C03Q H03Q 118.4 . .
C034 C03R H03R 119.7 . .
C03N C03R C034 120.5(5) . .
C03N C03R H03R 119.7 . .
C043 C03S C02R 118.6(5) . .
N3 N4 C043 113.9(5) . .
C02Z C03U C030 120.3(6) . .
C02Z C03U H03U 119.8 . .
C030 C03U H03U 119.8 . .
C02W C03V C03Q 121.1(6) . .
C02W C03V H03V 119.5 . .
C03Q C03V H03V 119.5 . .
C03K C03W H03W 119.4 . .
C03K C03W C03X 121.1(7) . .
C03X C03W H03W 119.4 . .
C03G C03X H03X 120.2 . .
C03W C03X C03G 119.5(7) . .
C03W C03X H03X 120.2 . .
C04F C03Y C02S 119.9(5) . .
C03C C03Z C03F 118.0(5) . .
C03C C03Z H03Z 121.0 . .
C03F C03Z H03Z 121.0 . .
N4 N3 C049 114.7(5) . .
N00Y C041 H041 117.6 . .
N00Y C041 C048 124.7(6) . .
C048 C041 H041 117.6 . .
N11 C042 H042 118.3 . .
N11 C042 C04B 123.4(6) . .
C04B C042 H042 118.3 . .
C03S C043 N4 114.5(5) . .
C046 C043 C03S 120.9(5) . .
C046 C043 N4 124.5(6) . .
C03H C044 H044 120.2 . .
C03M C044 C03H 119.5(5) . .
C03M C044 H044 120.2 . .
C046 C045 C02T 119.7(6) . .
C045 C046 C043 120.5(7) . .
C03G C047 H047 119.9 . .
C03G C047 C04C 120.1(7) . .
C04C C047 H047 119.9 . .
C03N C048 C041 121.5(5) . .
C03N C048 H048 119.3 . .
C041 C048 H048 119.3 . .
C03D C049 N3 123.2(5) . .
C04F C049 C03D 120.6(5) . .
C04F C049 N3 116.2(5) . .
C02I C04A H04A 118.7 . .
C02I C04A C04E 122.6(7) . .
C04E C04A H04A 118.7 . .
C02W C04B C042 123.7(6) . .
C02W C04B H04B 118.1 . .
C042 C04B H04B 118.1 . .
C03K C04C H04C 120.5 . .
C047 C04C C03K 118.9(7) . .
C047 C04C H04C 120.5 . .
C02L C04E C04A 122.3(6) . .
C02L C04E H04E 118.9 . .
C04A C04E H04E 118.9 . .
C03Y C04F C049 120.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co4 O005 2.234(2) 1_655
Co4 O006 2.140(3) 1_655
Co4 O007 2.040(2) .
Co4 O00C 2.026(3) .
Co4 N9 2.099(2) 1_545
Co4 N1 2.166(3) 4_666
Co3 O005 2.112(2) 1_655
Co3 O00B 2.041(2) .
Co3 O00D 2.115(3) 4_665
Co3 O00E 2.058(3) .
Co3 O00J 2.220(3) 4_665
Co3 N10 2.131(3) .
Co3 C01G 2.480(4) 4_665
Co1 O008 2.007(3) .
Co1 O009 2.041(3) .
Co1 O00A 2.207(2) .
Co1 O00L 2.162(3) .
Co1 N2 2.098(2) .
Co1 N11 2.186(4) 4_565
Co1 C015 2.514(3) .
Co2 O00A 2.089(2) .
Co2 O00F 2.047(3) .
Co2 O00G 2.034(3) .
Co2 O00I 2.144(3) 4_556
Co2 O00M 2.154(3) 4_556
Co2 N00Y 2.153(3) 1_545
Co2 C029 2.454(4) 4_556
O005 C16 1.271(4) .
O006 C16 1.261(3) .
O007 C013 1.237(4) .
O008 C00V 1.256(4) .
O009 C014 1.236(4) .
O00A C015 1.268(4) .
O00B C013 1.269(4) .
O00C C00U 1.264(4) .
O00D C01G 1.265(5) .
O00E C00U 1.231(4) .
O00F C014 1.256(4) .
O00G C00V 1.247(4) .
N9 C4 1.320(4) .
N9 C01W 1.337(5) .
O00I C029 1.250(5) .
O00J C01G 1.248(5) .
N10 C12 1.341(5) .
N10 C01O 1.320(5) .
O00L C015 1.254(4) .
O00M C029 1.256(6) .
N1 C01N 1.347(4) .
N1 C01U 1.318(5) .
N2 C02M 1.301(5) .
N2 C02U 1.311(5) .
C16 C00R 1.473(5) .
N11 C03Q 1.336(7) .
N11 C042 1.308(7) .
C00R C15 1.414(5) .
C00R C01R 1.385(5) .
C00S C6 1.480(4) .
C00S C5 1.375(5) .
C00S C02K 1.382(5) .
C3 C00Z 1.469(4) .
C3 C023 1.368(5) .
C3 C02X 1.358(5) .
C00U C02D 1.473(5) .
C00V C01V 1.511(5) .
C00W C11 1.476(4) .
C00W C9 1.380(5) .
C00W C01Q 1.394(4) .
C6 C7 1.387(5) .
C6 C020 1.384(5) .
N00Y C034 1.280(6) .
N00Y C041 1.317(6) .
C00Z C2 1.388(5) .
C00Z C02V 1.406(5) .
C11 C10 1.394(5) .
C11 C01X 1.396(5) .
C4 H4 0.9300 .
C4 C5 1.377(4) .
C2 H2 0.9300 .
C2 C01T 1.381(5) .
C013 C17 1.497(5) .
C014 C02S 1.496(5) .
C015 C18 1.492(5) .
C8 H8 0.9300 .
C8 C01D 1.340(5) .
C8 C7 1.388(5) .
N017 C01D 1.440(4) .
N017 C026 1.393(4) .
N017 C02L 1.444(4) .
C018 C1 1.482(5) .
C018 C01M 1.372(5) .
C018 C02G 1.399(5) .
C5 H5 0.9300 .
C12 H12 0.9300 .
C12 C01X 1.389(5) .
C9 H9 0.9300 .
C9 C01Z 1.383(5) .
C1 C01S 1.399(5) .
C1 C021 1.388(6) .
C01D C027 1.406(6) .
C17 C01P 1.382(5) .
C17 C03H 1.398(6) .
C15 H15 0.9300 .
C15 C02C 1.384(6) .
C01G C02T 1.500(5) .
C7 H7 0.9300 .
C10 H10 0.9300 .
C10 C01O 1.362(5) .
C18 C02N 1.384(6) .
C18 C03F 1.359(6) .
N5 N6 1.166(5) .
N5 C02B 1.490(6) .
N01L C02E 1.405(4) .
N01L C02F 1.426(4) .
N01L C031 1.422(5) .
C01M H01M 0.9300 .
C01M C01Y 1.391(5) .
C01N H01N 0.9300 .
C01N C021 1.363(5) .
C01O H01O 0.9300 .
C01P H01P 0.9300 .
C01P C02A 1.371(5) .
C01Q H01Q 0.9300 .
C01Q C028 1.386(4) .
C01R H01R 0.9300 .
C01R C02J 1.371(6) .
C01S H01S 0.9300 .
C01S C01U 1.387(5) .
C01T H01T 0.9300 .
C01T C02F 1.361(7) .
C01U H01U 0.9300 .
C01V C02O 1.371(6) .
C01V C032 1.372(6) .
C01W H01W 0.9300 .
C01W C02K 1.387(5) .
C01X H01X 0.9300 .
C01Y H01Y 0.9300 .
C01Y C02E 1.382(5) .
C01Z H01Z 0.9300 .
C01Z C026 1.391(5) .
C020 H020 0.9300 .
C020 C027 1.396(5) .
C021 H021 0.9300 .
N7 N8 1.145(6) .
N7 C035 1.580(7) .
C023 H023 0.9300 .
C023 C02U 1.363(5) .
N8 C02Z 1.551(7) .
N6 C03C 1.554(6) .
C026 C028 1.381(5) .
C027 H027 0.9300 .
C028 H028 0.9300 .
C029 C03G 1.500(6) .
C02A H02A 0.9300 .
C02A C03M 1.424(7) .
C02B C02C 1.437(7) .
C02B C02J 1.380(6) .
C02C H02C 0.9300 .
C02D C030 1.398(6) .
C02D C03O 1.395(6) .
C02E C02H 1.388(6) .
C02F C033 1.391(7) .
C02G H02G 0.9300 .
C02G C02H 1.381(5) .
C02H H02H 0.9300 .
C02I C02W 1.477(6) .
C02I C038 1.370(7) .
C02I C04A 1.332(8) .
C02J H02J 0.9300 .
C02K H02K 0.9300 .
C02L C03B 1.338(6) .
C02L C04E 1.291(8) .
C02M H02M 0.9300 .
C02M C02X 1.369(5) .
C02N H02N 0.9300 .
C02N C03J 1.356(6) .
C02O H02O 0.9300 .
C02O C03A 1.386(6) .
C02P H02P 0.9300 .
C02P C037 1.389(6) .
C02P C039 1.388(7) .
N13 N12 1.151(7) .
N13 C03K 1.491(7) .
C02R C02T 1.401(6) .
C02R C03S 1.400(6) .
C02S C036 1.416(6) .
C02S C03Y 1.421(6) .
C02T C045 1.388(8) .
C02U H02U 0.9300 .
C02V H02V 0.9300 .
C02V C033 1.371(5) .
C02W C03V 1.350(7) .
C02W C04B 1.351(8) .
C02X H02X 0.9300 .
N12 C03M 1.495(6) .
C02Z C03L 1.368(8) .
C02Z C03U 1.318(8) .
C030 H030 0.9300 .
C030 C03U 1.406(7) .
C031 C037 1.399(7) .
C031 C03I 1.348(7) .
C032 H032 0.9300 .
C032 C03E 1.418(7) .
C033 H033 0.9300 .
C034 H034 0.9300 .
C034 C03R 1.369(7) .
C035 C03A 1.334(8) .
C035 C03E 1.348(8) .
C036 C03D 1.394(7) .
C037 H037 0.9300 .
C038 H038 0.9300 .
C038 C03B 1.378(6) .
C039 C03N 1.509(6) .
C039 C03P 1.362(6) .
C03A H03A 0.9300 .
C03B H03B 0.9300 .
C03C C03J 1.309(7) .
C03C C03Z 1.372(8) .
C03D C049 1.398(8) .
C03E H03E 0.9300 .
C03F H03F 0.9300 .
C03F C03Z 1.455(7) .
C03G C03X 1.410(8) .
C03G C047 1.338(9) .
C03H H03H 0.9300 .
C03H C044 1.384(6) .
C03I H03I 0.9300 .
C03I C03P 1.396(6) .
C03J H03J 0.9300 .
C03K C03W 1.298(10) .
C03K C04C 1.412(11) .
C03L H03L 0.9300 .
C03L C03O 1.394(7) .
C03M C044 1.362(8) .
C03N C03R 1.342(6) .
C03N C048 1.337(8) .
C03O H03O 0.9300 .
C03P H03P 0.9300 .
C03Q H03Q 0.9300 .
C03Q C03V 1.399(7) .
C03R H03R 0.9300 .
C03S C043 1.388(8) .
N4 N3 1.263(7) .
N4 C043 1.445(6) .
C03U H03U 0.9300 .
C03V H03V 0.9300 .
C03W H03W 0.9300 .
C03W C03X 1.383(7) .
C03X H03X 0.9300 .
C03Y C04F 1.378(7) .
C03Z H03Z 0.9300 .
N3 C049 1.420(6) .
C041 H041 0.9300 .
C041 C048 1.352(8) .
C042 H042 0.9300 .
C042 C04B 1.358(8) .
C043 C046 1.387(9) .
C044 H044 0.9300 .
C045 C046 1.366(8) .
C047 H047 0.9300 .
C047 C04C 1.397(8) .
C048 H048 0.9300 .
C049 C04F 1.384(8) .
C04A H04A 0.9300 .
C04A C04E 1.375(8) .
C04B H04B 0.9300 .
C04C H04C 0.9300 .
C04E H04E 0.9300 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.993 -0.063 -0.171 11321.8 1865.7
