#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:50:08 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716575.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_7716575
loop_
_publ_author_name
'Juráková, Jana'
'Santana, Vinicius Tadeu'
'Pavlik, Ján'
'Moncoľ, Ján'
'Nemec, Ivan'
'Clemente-León, Miguel'
'Kuppusamy, Senthil Kumar'
'Ruben, Mario'
'Čižmár, Erik'
'Šalitroš, Ivan'
_publ_section_title
;
 Magnetic anisotropy and slow relaxation of magnetisation in double salts
 containing four- and six-coordinate cobalt(II) complex ions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12962
_journal_page_last               12972
_journal_paper_doi               10.1039/d4dt01509f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C62 H74 Co N10, C4 Co N4 O4'
_chemical_formula_sum            'C66 H74 Co2 N14 O4'
_chemical_formula_weight         1245.25
_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     dual
_audit_creation_date             2023-03-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.687(4)
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                117.019(4)
_cell_formula_units_Z            2
_cell_length_a                   15.6926(7)
_cell_length_b                   15.7264(6)
_cell_length_c                   16.0729(8)
_cell_measurement_reflns_used    30456
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      4.73
_cell_volume                     3268.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  XtaLAB
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33249
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.592
_diffrn_reflns_theta_min         2.972
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at home/near, HyPix3000'
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0629
_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)+(0.1266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8244
_reflns_number_total             11853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01509f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716575--7716578.cif.'
_cod_database_code               7716575
_shelx_shelxl_version_number     2019/2
_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_max   0.777
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45
 1.5 with sigma of 0.02
 C11-C38 \\sim C11A-C38A
 with sigma of 0.02
 C30-C1 \\sim C30A-C1A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C38-C46 \\sim C38A-C46A
 with sigma of 0.04
 C19-C53 \\sim C19A-C53A
 with sigma of 0.04
 C26-C53 \\sim C26A-C53A
 with sigma of 0.02
 C62-C13 \\sim C13-C19 \\sim C19-C26
 with sigma of 0.02
 C38-C45 \\sim C38A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C29-C2 \\sim C29A-C2A
 with sigma of 0.04
 C4-C38 \\sim C4A-C38A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C30-C2 \\sim C30A-C2A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C4-C11 \\sim C4A-C11A
 with sigma of 0.02
 C63-C11 \\sim C63-C11A
 with sigma of 0.04
 C63-C4 \\sim C63-C4A
 with sigma of 0.02
 C11-C45 \\sim C11A-C45A
 with sigma of 0.04
 C19-C26 \\sim C19A-C26A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C13-C19 \\sim C13A-C19A
 with sigma of 0.02
 C61-C13 \\sim C61-C13A
 with sigma of 0.04
 C62-C19 \\sim C62A-C19A
 with sigma of 0.04
 C62-C13 \\sim C62A-C13A
 with sigma of 0.02
 C13-C26 \\sim C13A-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C19A \\sim C19 \\sim C26 \\sim C26A \\sim C53A \\sim C53: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C4 \\sim C4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C28A \\sim C29 \\sim C29A \\sim C28: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C62A \\sim C62 \\sim C13A \\sim C13: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C11A) = Uanis(C11) = Uanis(C46) = Uanis(C46A) = Uanis(C45A) = Uanis(C45)
= Uanis(C38A) = Uanis(C38)
Uanis(C30A) = Uanis(C30) = Uanis(C2A) = Uanis(C2) = Uanis(C1A) = Uanis(C1)
Uanis(C19) = Uanis(C19A)
Uanis(C26) = Uanis(C26A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(H63C)=Sof(H63D)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C11A)=Sof(H11C)=
 Sof(H11D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(H63A)=Sof(H63B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=FVAR(2)
 Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C63(H63A,H63B), C63(H63C,H63D), C32(H32A,H32B), C27(H27A,
 H27B), C27(H27C,H27D), C33(H33A,H33B), C61(H61A,H61B), C61(H61C,H61D),
 C34(H34A,H34B), C28(H28A,H28B), C62(H62A,H62B), C35(H35A,H35B), C29(H29A,H29B),
  C30(H30A,H30B), C2(H2A,H2B), C13(H13A,H13B), C28A(H28C,H28D), C29A(H29C,H29D),
  C30A(H30C,H30D), C2A(H2AA,H2AB), C4(H4A,H4B), C11(H11A,H11B), C38(H38A,H38B),
 C45(H45A,H45B), C4A(H4AA,H4AB), C11A(H11C,H11D), C38A(H38C,H38D), C45A(H45C,
 H45D), C19(H19A,H19B), C26(H26A,H26B), C62A(H62C,H62D), C13A(H13C,H13D),
 C19A(H19C,H19D), C26A(H26C,H26D)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C46(H46A,H46B,H46C), C53(H53A,H53B,
 H53C), C53A(H53D,H53E,H53F)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C43(H43), C9(H9), C7(H7), C50(H50), C48(H48), C8(H8),
 C16(H16), C49(H49), C23(H23), C24(H24), C17(H17), C58(H58), C55(H55), C42(H42),
  C21(H21), C56(H56), C40(H40), C57(H57), C41(H41), C22(H22)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C46A(H46D,H46E,H46F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45963(3) 0.34040(4) 0.68913(3) 0.05895(17) Uani 1 1 d . . . . .
Co2 Co -0.06101(5) 0.26842(6) 0.74288(5) 0.0924(2) Uani 1 1 d . . . . .
N1 N 0.50897(18) 0.24909(19) 0.59641(17) 0.0609(6) Uani 1 1 d . . . . .
N2 N 0.60642(19) 0.4019(2) 0.74613(17) 0.0629(6) Uani 1 1 d . . . . .
N5 N 0.32007(19) 0.3090(2) 0.63823(17) 0.0625(6) Uani 1 1 d . . . . .
N4 N 0.36190(18) 0.2061(2) 0.71146(18) 0.0646(6) Uani 1 1 d . . . . .
N3 N 0.4771(2) 0.4465(2) 0.81984(18) 0.0670(6) Uani 1 1 d . . . . .
N6 N 0.48786(19) 0.4562(2) 0.63376(19) 0.0668(7) Uani 1 1 d . . . . .
N11 N 0.62679(18) 0.2102(2) 0.55595(19) 0.0660(6) Uani 1 1 d . . . . .
C3 C 0.6028(2) 0.2761(2) 0.6169(2) 0.0613(7) Uani 1 1 d . . . . .
N13 N 0.4300(2) 0.5475(2) 0.5971(2) 0.0769(8) Uani 1 1 d . . . . .
N14 N 0.2109(2) 0.0785(2) 0.6910(2) 0.0759(7) Uani 1 1 d . . . . .
C5 C 0.4699(2) 0.1618(2) 0.5189(2) 0.0607(7) Uani 1 1 d . . . . .
N12 N 0.5786(3) 0.5875(2) 0.93741(19) 0.0810(8) Uani 1 1 d . . . . .
C51 C 0.3117(2) 0.3770(3) 0.6108(2) 0.0682(8) Uani 1 1 d . . . . .
C14 C 0.6615(2) 0.3659(2) 0.6997(2) 0.0642(7) Uani 1 1 d . . . . .
C12 C 0.6442(3) 0.4841(3) 0.8245(2) 0.0696(8) Uani 1 1 d . . . . .
C37 C 0.2683(2) 0.1694(2) 0.6814(2) 0.0651(8) Uani 1 1 d . . . . .
C52 C 0.4080(2) 0.4613(3) 0.6136(2) 0.0675(8) Uani 1 1 d . . . . .
C47 C 0.2408(2) 0.2285(3) 0.6439(2) 0.0665(8) Uani 1 1 d . . . . .
C44 C 0.3674(3) 0.1378(3) 0.7441(2) 0.0683(8) Uani 1 1 d . . . . .
C10 C 0.5438(2) 0.1369(3) 0.4911(2) 0.0651(8) Uani 1 1 d . . . . .
O3 O -0.3248(3) 0.2334(3) 0.8361(3) 0.1369(14) Uani 1 1 d . . . . .
C18 C 0.5690(3) 0.5081(3) 0.8618(2) 0.0709(8) Uani 1 1 d . . . . .
C6 C 0.3759(2) 0.1001(3) 0.4691(2) 0.0688(8) Uani 1 1 d . . . . .
H6 H 0.325981 0.114373 0.486956 0.083 Uiso 1 1 calc R U . . .
N7 N 0.0303(3) 0.2823(4) 0.8349(3) 0.1308(16) Uani 1 1 d . . . . .
O4 O -0.1364(3) -0.0241(4) 0.5386(3) 0.166(2) Uani 1 1 d . . . . .
N9 N -0.1840(3) 0.2498(4) 0.7799(3) 0.1146(13) Uani 1 1 d . . . . .
C31 C 0.7208(2) 0.2103(3) 0.5507(3) 0.0749(9) Uani 1 1 d . . . . .
H31A H 0.709505 0.139864 0.525452 0.090 Uiso 1 1 calc R U . . .
H31B H 0.759827 0.243367 0.610565 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7614(2) 0.4140(3) 0.7295(3) 0.0789(9) Uani 1 1 d . . . . .
H15 H 0.800256 0.390840 0.696198 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4227(3) 0.4862(3) 0.8690(2) 0.0764(9) Uani 1 1 d . . . . .
C54 C 0.5307(3) 0.6021(3) 0.6088(3) 0.0784(9) Uani 1 1 d . . . . .
O1 O 0.1110(4) 0.2828(4) 0.9556(4) 0.188(2) Uani 1 1 d . . . . .
C59 C 0.5657(3) 0.5446(3) 0.6315(2) 0.0704(8) Uani 1 1 d . . . . .
C43 C 0.4476(3) 0.1397(3) 0.7830(2) 0.0750(9) Uani 1 1 d . . . . .
H43 H 0.510434 0.192672 0.790645 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5267(3) 0.0542(3) 0.4144(3) 0.0804(10) Uani 1 1 d . . . . .
H9 H 0.576179 0.039175 0.396349 0.096 Uiso 1 1 calc R U . . .
C20 C 0.4859(3) 0.5748(3) 0.9433(2) 0.0819(10) Uani 1 1 d . . . . .
C7 C 0.3592(3) 0.0177(3) 0.3929(3) 0.0787(9) Uani 1 1 d . . . . .
H7 H 0.296911 -0.024247 0.358284 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2207(3) 0.3640(3) 0.5861(3) 0.0889(11) Uani 1 1 d . . . . .
H50 H 0.214743 0.410639 0.566473 0.107 Uiso 1 1 calc R U . . .
C39 C 0.2732(3) 0.0575(3) 0.7320(3) 0.0760(9) Uani 1 1 d . . . . .
N10 N -0.0892(3) 0.1463(4) 0.6349(3) 0.1069(12) Uani 1 1 d . . . . .
C48 C 0.1486(3) 0.2127(3) 0.6200(3) 0.0822(10) Uani 1 1 d . . . . .
H48 H 0.093805 0.156677 0.623590 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4339(3) -0.0052(3) 0.3656(3) 0.0836(10) Uani 1 1 d . . . . .
H8 H 0.419877 -0.061804 0.313339 0.100 Uiso 1 1 calc R U . . .
C63 C 0.1042(3) 0.0123(3) 0.6667(3) 0.0930(12) Uani 1 1 d D . . . .
H63A H 0.089183 -0.057744 0.656655 0.112 Uiso 0.379(8) 1 calc R U P A 1
H63B H 0.082008 0.012161 0.610156 0.112 Uiso 0.379(8) 1 calc R U P A 1
H63C H 0.088261 -0.059196 0.649916 0.112 Uiso 0.621(8) 1 calc R U P A 2
H63D H 0.079692 0.019123 0.615075 0.112 Uiso 0.621(8) 1 calc R U P A 2
C16 C 0.8009(3) 0.4979(3) 0.8107(3) 0.0904(11) Uani 1 1 d . . . . .
H16 H 0.867157 0.530381 0.833306 0.108 Uiso 1 1 calc R U . . .
C49 C 0.1393(3) 0.2814(4) 0.5909(3) 0.0947(12) Uani 1 1 d . . . . .
H49 H 0.077816 0.271874 0.574482 0.114 Uiso 1 1 calc R U . . .
C32 C 0.7755(3) 0.2684(4) 0.4915(3) 0.0906(11) Uani 1 1 d . . . . .
H32A H 0.733450 0.238259 0.433625 0.109 Uiso 1 1 calc R U . . .
H32B H 0.789672 0.339618 0.519375 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2904(4) 0.5096(4) 0.9182(3) 0.1032(14) Uani 1 1 d . . . . .
H23 H 0.224232 0.489118 0.910763 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6680(4) 0.6773(3) 0.9983(3) 0.1021(14) Uani 1 1 d D . . . .
H27A H 0.710493 0.653642 1.014578 0.122 Uiso 0.792(13) 1 calc R U P B 1
H27B H 0.651017 0.711029 1.052916 0.122 Uiso 0.792(13) 1 calc R U P B 1
H27C H 0.722495 0.664988 0.984188 0.122 Uiso 0.208(13) 1 calc R U P B 2
H27D H 0.662216 0.681624 1.059427 0.122 Uiso 0.208(13) 1 calc R U P B 2
O2 O 0.1137(5) 0.5100(6) 0.6652(7) 0.241(4) Uani 1 1 d . . . . .
C68 C -0.2519(3) 0.2426(4) 0.8095(3) 0.0918(12) Uani 1 1 d . . . . .
C24 C 0.3230(3) 0.4530(3) 0.8561(3) 0.0891(11) Uani 1 1 d . . . . .
H24 H 0.280312 0.394456 0.807112 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7440(3) 0.5333(3) 0.8579(3) 0.0875(11) Uani 1 1 d . . . . .
H17 H 0.771487 0.590055 0.912045 0.105 Uiso 1 1 calc R U . . .
C58 C 0.6656(3) 0.5801(3) 0.6472(3) 0.0810(10) Uani 1 1 d . . . . .
H58 H 0.690631 0.542675 0.662136 0.097 Uiso 1 1 calc R U . . .
C55 C 0.5931(4) 0.6959(3) 0.6014(3) 0.0950(12) Uani 1 1 d . . . . .
H55 H 0.569128 0.734010 0.586133 0.114 Uiso 1 1 calc R U . . .
C42 C 0.4299(4) 0.0597(4) 0.8098(3) 0.0957(12) Uani 1 1 d . . . . .
H42 H 0.481918 0.058463 0.836280 0.115 Uiso 1 1 calc R U . . .
C21 C 0.4515(5) 0.6314(4) 1.0061(3) 0.1066(15) Uani 1 1 d . . . . .
H21 H 0.493247 0.690181 1.055421 0.128 Uiso 1 1 calc R U . . .
C74 C -0.1124(3) 0.0624(5) 0.5873(4) 0.1102(16) Uani 1 1 d . . . . .
C56 C 0.6896(4) 0.7287(3) 0.6173(3) 0.1012(13) Uani 1 1 d . . . . .
H56 H 0.733016 0.790865 0.612976 0.121 Uiso 1 1 calc R U . . .
C33 C 0.8675(3) 0.2663(4) 0.4768(4) 0.1052(14) Uani 1 1 d . . . . .
H33A H 0.853478 0.195320 0.446444 0.126 Uiso 1 1 calc R U . . .
H33B H 0.909017 0.294126 0.534582 0.126 Uiso 1 1 calc R U . . .
C61 C 0.3668(4) 0.5891(4) 0.5822(4) 0.1046(14) Uani 1 1 d D . . . .
H61A H 0.311181 0.535190 0.535325 0.126 Uiso 0.522(9) 1 calc R U P C 1
H61B H 0.402488 0.644484 0.561326 0.126 Uiso 0.522(9) 1 calc R U P C 1
H61C H 0.299773 0.534060 0.563164 0.126 Uiso 0.478(9) 1 calc R U P C 2
H61D H 0.384566 0.614716 0.534336 0.126 Uiso 0.478(9) 1 calc R U P C 2
C40 C 0.2559(4) -0.0232(4) 0.7585(4) 0.1050(14) Uani 1 1 d . . . . .
H40 H 0.193343 -0.077048 0.749951 0.126 Uiso 1 1 calc R U . . .
C57 C 0.7255(3) 0.6721(3) 0.6398(3) 0.0916(11) Uani 1 1 d . . . . .
H57 H 0.792467 0.697325 0.650311 0.110 Uiso 1 1 calc R U . . .
N8 N -0.0054(4) 0.3918(4) 0.7131(4) 0.1376(17) Uani 1 1 d . . . . .
C41 C 0.3357(4) -0.0194(4) 0.7979(4) 0.1116(15) Uani 1 1 d . . . . .
H41 H 0.326615 -0.071734 0.817420 0.134 Uiso 1 1 calc R U . . .
C34 C 0.9223(4) 0.3291(4) 0.4202(4) 0.1153(16) Uani 1 1 d . . . . .
H34A H 0.886349 0.292683 0.358828 0.138 Uiso 1 1 calc R U . . .
H34B H 0.923306 0.395049 0.443458 0.138 Uiso 1 1 calc R U . . .
C28 C 0.7222(6) 0.7546(6) 0.9555(5) 0.114(3) Uani 0.792(13) 1 d D U P B 1
H28A H 0.784667 0.805420 0.994697 0.137 Uiso 0.792(13) 1 calc R U P B 1
H28B H 0.735193 0.718444 0.899353 0.137 Uiso 0.792(13) 1 calc R U P B 1
C36 C 1.0734(5) 0.4111(6) 0.3664(5) 0.156(3) Uani 1 1 d . . . . .
H36A H 1.041989 0.374485 0.304371 0.233 Uiso 1 1 calc R U . . .
H36B H 1.139726 0.424835 0.371647 0.233 Uiso 1 1 calc R U . . .
H36C H 1.071845 0.475141 0.389404 0.233 Uiso 1 1 calc R U . . .
C71 C 0.0694(4) 0.2828(4) 0.8938(4) 0.1173(17) Uani 1 1 d . . . . .
C22 C 0.3529(5) 0.5965(4) 0.9917(4) 0.1125(16) Uani 1 1 d . . . . .
H22 H 0.327450 0.632253 1.032678 0.135 Uiso 1 1 calc R U . . .
C62 C 0.3318(12) 0.6284(12) 0.6637(9) 0.125(5) Uani 0.522(9) 1 d D U P C 1
H62A H 0.280533 0.640975 0.646657 0.151 Uiso 0.522(9) 1 calc R U P C 1
H62B H 0.303511 0.575407 0.688501 0.151 Uiso 0.522(9) 1 calc R U P C 1
C35 C 1.0216(4) 0.3477(6) 0.4189(6) 0.151(3) Uani 1 1 d . . . . .
H35A H 1.020803 0.281882 0.393400 0.181 Uiso 1 1 calc R U . . .
H35B H 1.057374 0.382224 0.480202 0.181 Uiso 1 1 calc R U . . .
C77 C 0.0494(6) 0.4483(6) 0.6935(6) 0.147(2) Uani 1 1 d . . . . .
C29 C 0.6784(11) 0.8065(11) 0.9379(13) 0.172(5) Uani 0.792(13) 1 d D U P B 1
H29A H 0.666781 0.843722 0.994384 0.207 Uiso 0.792(13) 1 calc R U P B 1
H29B H 0.615190 0.755407 0.900087 0.207 Uiso 0.792(13) 1 calc R U P B 1
C30 C 0.7306(16) 0.8830(12) 0.8928(13) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H30A H 0.795465 0.930258 0.928700 0.296 Uiso 0.792(13) 1 calc R U P B 1
H30B H 0.738552 0.843976 0.835026 0.296 Uiso 0.792(13) 1 calc R U P B 1
C1 C 0.7641(16) 1.0256(12) 0.8449(13) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H1A H 0.732331 1.062449 0.836093 0.370 Uiso 0.792(13) 1 calc R U P B 1
H1B H 0.822745 1.072646 0.889081 0.370 Uiso 0.792(13) 1 calc R U P B 1
H1C H 0.779907 0.994415 0.789096 0.370 Uiso 0.792(13) 1 calc R U P B 1
C2 C 0.6955(12) 0.9408(10) 0.8777(11) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H2A H 0.678603 0.973523 0.932940 0.296 Uiso 0.792(13) 1 calc R U P B 1
H2B H 0.635880 0.895503 0.833224 0.296 Uiso 0.792(13) 1 calc R U P B 1
C13 C 0.4069(13) 0.7237(12) 0.7342(11) 0.171(6) Uani 0.522(9) 1 d D U P C 1
H13A H 0.436882 0.777531 0.710455 0.206 Uiso 0.522(9) 1 calc R U P C 1
H13B H 0.457183 0.711665 0.754635 0.206 Uiso 0.522(9) 1 calc R U P C 1
C28A C 0.691(3) 0.7789(17) 0.995(3) 0.133(9) Uani 0.208(13) 1 d D U P B 2
H28C H 0.691981 0.821179 1.055048 0.160 Uiso 0.208(13) 1 calc R U P B 2
H28D H 0.758231 0.808573 0.985893 0.160 Uiso 0.208(13) 1 calc R U P B 2
C29A C 0.643(3) 0.797(3) 0.938(4) 0.129(9) Uani 0.208(13) 1 d D U P B 2
H29C H 0.585195 0.796256 0.960944 0.154 Uiso 0.208(13) 1 calc R U P B 2
H29D H 0.621444 0.742033 0.879589 0.154 Uiso 0.208(13) 1 calc R U P B 2
C30A C 0.705(5) 0.902(3) 0.928(3) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H30C H 0.666690 0.936791 0.934230 0.296 Uiso 0.208(13) 1 calc R U P B 2
H30D H 0.761115 0.944480 0.976910 0.296 Uiso 0.208(13) 1 calc R U P B 2
C2A C 0.736(6) 0.891(4) 0.849(4) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H2AA H 0.682794 0.834293 0.801369 0.296 Uiso 0.208(13) 1 calc R U P B 2
H2AB H 0.788402 0.875287 0.850337 0.296 Uiso 0.208(13) 1 calc R U P B 2
C1A C 0.772(6) 0.991(4) 0.829(5) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H1AA H 0.792884 0.980811 0.772471 0.370 Uiso 0.208(13) 1 calc R U P B 2
H1AB H 0.719283 1.006551 0.826971 0.370 Uiso 0.208(13) 1 calc R U P B 2
H1AC H 0.824827 1.047519 0.875910 0.370 Uiso 0.208(13) 1 calc R U P B 2
C4 C 0.0472(18) 0.0428(17) 0.7344(14) 0.102(6) Uani 0.379(8) 1 d D U P A 1
H4A H 0.093325 0.087590 0.790635 0.122 Uiso 0.379(8) 1 calc R U P A 1
H4B H 0.028844 0.085923 0.716080 0.122 Uiso 0.379(8) 1 calc R U P A 1
C11 C -0.0311(15) -0.0208(17) 0.7546(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H11A H -0.082274 -0.060318 0.701727 0.231 Uiso 0.379(8) 1 calc R U P A 1
H11B H -0.052251 0.019729 0.800696 0.231 Uiso 0.379(8) 1 calc R U P A 1
C38 C -0.020(4) -0.100(2) 0.789(2) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H38A H -0.085392 -0.155451 0.779975 0.231 Uiso 0.379(8) 1 calc R U P A 1
H38B H 0.013113 -0.128851 0.747412 0.231 Uiso 0.379(8) 1 calc R U P A 1
C45 C 0.0276(19) -0.0765(19) 0.8796(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H45A H 0.082293 -0.007165 0.899974 0.231 Uiso 0.379(8) 1 calc R U P A 1
H45B H -0.018392 -0.074862 0.919432 0.231 Uiso 0.379(8) 1 calc R U P A 1
C46 C 0.0617(17) -0.1392(18) 0.8925(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H46A H 0.090140 -0.113051 0.954745 0.288 Uiso 0.379(8) 1 calc R U P A 1
H46B H 0.008582 -0.208086 0.875720 0.288 Uiso 0.379(8) 1 calc R U P A 1
H46C H 0.109902 -0.139962 0.856139 0.288 Uiso 0.379(8) 1 calc R U P A 1
C4A C 0.0548(13) 0.0418(14) 0.7448(13) 0.150(6) Uani 0.621(8) 1 d D U P A 2
H4AA H 0.082699 0.116263 0.766848 0.180 Uiso 0.621(8) 1 calc R U P A 2
H4AB H -0.012941 0.013164 0.718963 0.180 Uiso 0.621(8) 1 calc R U P A 2
C11A C 0.0547(12) 0.0186(10) 0.8158(10) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H11C H 0.031206 0.057358 0.860809 0.231 Uiso 0.621(8) 1 calc R U P A 2
H11D H 0.121444 0.041482 0.840350 0.231 Uiso 0.621(8) 1 calc R U P A 2
C38A C -0.008(3) -0.0989(13) 0.7998(13) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H38C H -0.073775 -0.123916 0.770612 0.231 Uiso 0.621(8) 1 calc R U P A 2
H38D H 0.018993 -0.137426 0.759358 0.231 Uiso 0.621(8) 1 calc R U P A 2
C45A C -0.0127(13) -0.1198(12) 0.8847(10) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H45C H 0.049285 -0.071795 0.925511 0.231 Uiso 0.621(8) 1 calc R U P A 2
H45D H -0.062192 -0.106780 0.913374 0.231 Uiso 0.621(8) 1 calc R U P A 2
C46A C -0.0317(12) -0.2114(11) 0.8726(9) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H46D H -0.100513 -0.256846 0.853138 0.288 Uiso 0.621(8) 1 calc R U P A 2
H46E H -0.010722 -0.212971 0.928063 0.288 Uiso 0.621(8) 1 calc R U P A 2
H46F H 0.001958 -0.233516 0.827656 0.288 Uiso 0.621(8) 1 calc R U P A 2
C19 C 0.360(2) 0.757(2) 0.8117(12) 0.232(7) Uani 0.522(9) 1 d D U P C 1
H19A H 0.332027 0.794199 0.795918 0.278 Uiso 0.522(9) 1 calc R U P C 1
H19B H 0.306437 0.694404 0.812928 0.278 Uiso 0.522(9) 1 calc R U P C 1
C26 C 0.4125(19) 0.8184(19) 0.9027(12) 0.245(6) Uani 0.522(9) 1 d D U P C 1
H26A H 0.425933 0.772200 0.920973 0.294 Uiso 0.522(9) 1 calc R U P C 1
H26B H 0.474899 0.868629 0.896712 0.294 Uiso 0.522(9) 1 calc R U P C 1
C53 C 0.288(3) 0.802(3) 0.950(2) 0.322(16) Uani 0.522(9) 1 d . U P C 2
H53A H 0.227093 0.796332 0.963601 0.483 Uiso 0.522(9) 1 calc R U P C 2
H53B H 0.317878 0.788296 0.992338 0.483 Uiso 0.522(9) 1 calc R U P C 2
H53C H 0.330600 0.870552 0.952210 0.483 Uiso 0.522(9) 1 calc R U P C 2
C62A C 0.375(2) 0.6767(16) 0.6675(10) 0.144(7) Uani 0.478(9) 1 d D U P C 2
H62C H 0.436760 0.737456 0.676158 0.173 Uiso 0.478(9) 1 calc R U P C 2
H62D H 0.324039 0.692605 0.656673 0.173 Uiso 0.478(9) 1 calc R U P C 2
C13A C 0.3683(16) 0.6591(15) 0.7510(9) 0.157(6) Uani 0.478(9) 1 d D U P C 2
H13C H 0.422040 0.647481 0.762617 0.188 Uiso 0.478(9) 1 calc R U P C 2
H13D H 0.309078 0.594761 0.739481 0.188 Uiso 0.478(9) 1 calc R U P C 2
C19A C 0.368(2) 0.737(2) 0.8379(13) 0.232(7) Uani 0.478(9) 1 d D U P C 2
H19C H 0.399603 0.732900 0.887661 0.278 Uiso 0.478(9) 1 calc R U P C 2
H19D H 0.407410 0.805498 0.837819 0.278 Uiso 0.478(9) 1 calc R U P C 2
C26A C 0.2718(18) 0.7226(19) 0.8533(15) 0.245(6) Uani 0.478(9) 1 d D U P C 2
H26C H 0.229483 0.652828 0.849483 0.294 Uiso 0.478(9) 1 calc R U P C 2
H26D H 0.242280 0.735567 0.809119 0.294 Uiso 0.478(9) 1 calc R U P C 2
C53A C 0.392(2) 0.873(2) 0.9774(13) 0.226(11) Uani 0.478(9) 1 d . U P C 1
H53D H 0.444247 0.904840 1.027075 0.339 Uiso 0.478(9) 1 calc R U P C 1
H53E H 0.382633 0.924940 0.966618 0.339 Uiso 0.478(9) 1 calc R U P C 1
H53F H 0.332915 0.827031 0.991251 0.339 Uiso 0.478(9) 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Co1 N4 87.99(10) . . ?
N1 Co1 N3 149.94(10) . . ?
N1 Co1 N6 100.23(10) . . ?
N2 Co1 N1 75.31(10) . . ?
N2 Co1 N4 114.07(10) . . ?
N2 Co1 N3 75.92(10) . . ?
N2 Co1 N6 95.04(10) . . ?
N5 Co1 N1 112.11(10) . . ?
N5 Co1 N2 168.88(10) . . ?
N5 Co1 N4 75.27(10) . . ?
N5 Co1 N3 97.66(10) . . ?
N5 Co1 N6 75.77(10) . . ?
N4 Co1 N6 150.89(10) . . ?
N3 Co1 N4 95.87(11) . . ?
N3 Co1 N6 90.79(11) . . ?
N7 Co2 N9 112.8(2) . . ?
N7 Co2 N10 108.8(2) . . ?
N7 Co2 N8 110.2(3) . . ?
N9 Co2 N10 107.55(18) . . ?
N9 Co2 N8 107.8(2) . . ?
N8 Co2 N10 109.7(2) . . ?
C3 N1 Co1 115.8(2) . . ?
C3 N1 C5 106.5(2) . . ?
C5 N1 Co1 137.6(2) . . ?
C14 N2 Co1 119.6(2) . . ?
C14 N2 C12 121.9(3) . . ?
C12 N2 Co1 118.1(2) . . ?
C51 N5 Co1 119.0(2) . . ?
C51 N5 C47 120.9(3) . . ?
C47 N5 Co1 119.6(2) . . ?
C37 N4 Co1 115.5(2) . . ?
C37 N4 C44 106.6(3) . . ?
C44 N4 Co1 137.7(2) . . ?
C18 N3 Co1 113.9(2) . . ?
C18 N3 C25 106.8(3) . . ?
C25 N3 Co1 137.6(2) . . ?
C52 N6 Co1 112.8(2) . . ?
C52 N6 C59 106.0(3) . . ?
C59 N6 Co1 138.9(2) . . ?
C3 N11 C10 107.3(2) . . ?
C3 N11 C31 130.6(3) . . ?
C10 N11 C31 122.1(3) . . ?
N1 C3 N11 111.6(3) . . ?
N1 C3 C14 117.8(3) . . ?
N11 C3 C14 130.5(3) . . ?
C52 N13 C54 106.7(3) . . ?
C52 N13 C61 130.0(4) . . ?
C54 N13 C61 122.8(3) . . ?
C37 N14 C39 106.2(3) . . ?
C37 N14 C63 129.8(3) . . ?
C39 N14 C63 124.0(3) . . ?
N1 C5 C10 108.9(3) . . ?
N1 C5 C6 131.2(3) . . ?
C6 C5 C10 119.8(3) . . ?
C18 N12 C20 106.4(3) . . ?
C18 N12 C27 129.2(4) . . ?
C20 N12 C27 124.1(3) . . ?
N5 C51 C52 111.5(3) . . ?
N5 C51 C50 120.2(3) . . ?
C50 C51 C52 128.2(3) . . ?
N2 C14 C3 111.1(3) . . ?
N2 C14 C15 121.0(3) . . ?
C15 C14 C3 127.8(3) . . ?
N2 C12 C18 111.2(3) . . ?
N2 C12 C17 118.9(3) . . ?
C17 C12 C18 129.9(3) . . ?
N4 C37 N14 112.2(3) . . ?
N4 C37 C47 118.4(3) . . ?
N14 C37 C47 129.5(3) . . ?
N6 C52 N13 111.8(3) . . ?
N6 C52 C51 119.0(3) . . ?
N13 C52 C51 129.2(3) . . ?
N5 C47 C37 110.9(3) . . ?
N5 C47 C48 120.7(3) . . ?
C48 C47 C37 128.3(3) . . ?
N4 C44 C43 130.3(3) . . ?
N4 C44 C39 108.5(3) . . ?
C43 C44 C39 121.2(3) . . ?
N11 C10 C5 105.6(3) . . ?
C9 C10 N11 132.2(3) . . ?
C9 C10 C5 122.2(3) . . ?
N3 C18 N12 112.0(3) . . ?
N3 C18 C12 119.0(3) . . ?
N12 C18 C12 129.1(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.1 . . ?
C71 N7 Co2 168.2(6) . . ?
C68 N9 Co2 173.7(4) . . ?
N11 C31 H31A 109.7 . . ?
N11 C31 H31B 109.7 . . ?
N11 C31 C32 109.8(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 H15 121.2 . . ?
N3 C25 C20 108.3(3) . . ?
N3 C25 C24 131.5(3) . . ?
C24 C25 C20 120.3(4) . . ?
N13 C54 C55 131.6(4) . . ?
C59 C54 N13 106.5(3) . . ?
C59 C54 C55 121.9(4) . . ?
N6 C59 C54 109.0(3) . . ?
N6 C59 C58 131.3(3) . . ?
C54 C59 C58 119.7(3) . . ?
C44 C43 H43 121.5 . . ?
C42 C43 C44 117.0(4) . . ?
C42 C43 H43 121.5 . . ?
C10 C9 H9 121.4 . . ?
C8 C9 C10 117.2(3) . . ?
C8 C9 H9 121.4 . . ?
N12 C20 C25 106.6(3) . . ?
N12 C20 C21 132.0(4) . . ?
C21 C20 C25 121.4(5) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
N14 C39 C44 106.5(3) . . ?
C40 C39 N14 131.9(4) . . ?
C40 C39 C44 121.6(4) . . ?
C74 N10 Co2 162.3(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 H48 120.6 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N14 C63 H63A 108.3 . . ?
N14 C63 H63B 108.3 . . ?
N14 C63 H63C 109.4 . . ?
N14 C63 H63D 109.4 . . ?
N14 C63 C4 115.8(11) . . ?
N14 C63 C4A 111.2(9) . . ?
H63A C63 H63B 107.4 . . ?
H63C C63 H63D 108.0 . . ?
C4 C63 H63A 108.3 . . ?
C4 C63 H63B 108.3 . . ?
C4A C63 H63C 109.4 . . ?
C4A C63 H63D 109.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.8(4) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 121.9(5) . . ?
C22 C23 H23 119.0 . . ?
N12 C27 H27A 109.2 . . ?
N12 C27 H27B 109.2 . . ?
N12 C27 H27C 108.3 . . ?
N12 C27 H27D 108.3 . . ?
N12 C27 C28 112.2(4) . . ?
N12 C27 C28A 115.9(12) . . ?
H27A C27 H27B 107.9 . . ?
H27C C27 H27D 107.4 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28A C27 H27C 108.3 . . ?
C28A C27 H27D 108.3 . . ?
N9 C68 O3 176.8(5) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 C25 117.6(4) . . ?
C23 C24 H24 121.2 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C59 C58 H58 121.2 . . ?
C57 C58 C59 117.7(4) . . ?
C57 C58 H58 121.2 . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.2(4) . . ?
C56 C55 H55 121.4 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(4) . . ?
C41 C42 H42 119.4 . . ?
C20 C21 H21 121.6 . . ?
C22 C21 C20 116.9(5) . . ?
C22 C21 H21 121.6 . . ?
N10 C74 O4 179.7(9) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.6(4) . . ?
C57 C56 H56 119.2 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.2(4) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N13 C61 H61A 109.0 . . ?
N13 C61 H61B 109.0 . . ?
N13 C61 H61C 109.2 . . ?
N13 C61 H61D 109.2 . . ?
N13 C61 C62 112.9(9) . . ?
N13 C61 C62A 111.9(9) . . ?
H61A C61 H61B 107.8 . . ?
H61C C61 H61D 107.9 . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C62A C61 H61C 109.2 . . ?
C62A C61 H61D 109.2 . . ?
C39 C40 H40 121.8 . . ?
C41 C40 C39 116.4(4) . . ?
C41 C40 H40 121.8 . . ?
C58 C57 C56 122.0(4) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C77 N8 Co2 153.9(7) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.7(5) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C27 C28 H28A 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 C27 117.8(9) . . ?
C29 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
N7 C71 O1 179.4(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C13 C62 C61 114.8(12) . . ?
C13 C62 H62A 108.6 . . ?
C13 C62 H62B 108.6 . . ?
C34 C35 C36 113.4(6) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N8 C77 O2 175.8(11) . . ?
C28 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
C28 C29 C30 118.7(13) . . ?
H29A C29 H29B 107.1 . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C29 C30 H30A 106.7 . . ?
C29 C30 H30B 106.7 . . ?
H30A C30 H30B 106.6 . . ?
C2 C30 C29 122.5(16) . . ?
C2 C30 H30A 106.7 . . ?
C2 C30 H30B 106.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C30 C2 C1 116.0(15) . . ?
C30 C2 H2A 108.3 . . ?
C30 C2 H2B 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C62 C13 H13A 109.9 . . ?
C62 C13 H13B 109.9 . . ?
C62 C13 C19 109.0(17) . . ?
H13A C13 H13B 108.3 . . ?
C19 C13 H13A 109.9 . . ?
C19 C13 H13B 109.9 . . ?
C27 C28A H28C 105.5 . . ?
C27 C28A H28D 105.5 . . ?
H28C C28A H28D 106.0 . . ?
C29A C28A C27 127(2) . . ?
C29A C28A H28C 105.5 . . ?
C29A C28A H28D 105.5 . . ?
C28A C29A H29C 108.9 . . ?
C28A C29A H29D 108.9 . . ?
C28A C29A C30A 113(3) . . ?
H29C C29A H29D 107.7 . . ?
C30A C29A H29C 108.9 . . ?
C30A C29A H29D 108.9 . . ?
C29A C30A H30C 108.9 . . ?
C29A C30A H30D 108.9 . . ?
H30C C30A H30D 107.8 . . ?
C2A C30A C29A 113(3) . . ?
C2A C30A H30C 108.9 . . ?
C2A C30A H30D 108.9 . . ?
C30A C2A H2AA 109.2 . . ?
C30A C2A H2AB 109.2 . . ?
C30A C2A C1A 112(3) . . ?
H2AA C2A H2AB 107.9 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C63 C4 H4A 105.9 . . ?
C63 C4 H4B 105.9 . . ?
H4A C4 H4B 106.2 . . ?
C11 C4 C63 125.8(18) . . ?
C11 C4 H4A 105.9 . . ?
C11 C4 H4B 105.9 . . ?
C4 C11 H11A 108.3 . . ?
C4 C11 H11B 108.3 . . ?
C4 C11 C38 116(3) . . ?
H11A C11 H11B 107.4 . . ?
C38 C11 H11A 108.3 . . ?
C38 C11 H11B 108.3 . . ?
C11 C38 H38A 105.6 . . ?
C11 C38 H38B 105.6 . . ?
H38A C38 H38B 106.1 . . ?
C45 C38 C11 127(2) . . ?
C45 C38 H38A 105.6 . . ?
C45 C38 H38B 105.6 . . ?
C38 C45 H45A 107.2 . . ?
C38 C45 H45B 107.2 . . ?
H45A C45 H45B 106.8 . . ?
C46 C45 C38 121(2) . . ?
C46 C45 H45A 107.2 . . ?
C46 C45 H45B 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C63 C4A H4AA 106.4 . . ?
C63 C4A H4AB 106.4 . . ?
H4AA C4A H4AB 106.4 . . ?
C11A C4A C63 123.9(14) . . ?
C11A C4A H4AA 106.4 . . ?
C11A C4A H4AB 106.4 . . ?
C4A C11A H11C 108.3 . . ?
C4A C11A H11D 108.3 . . ?
C4A C11A C38A 115.9(15) . . ?
H11C C11A H11D 107.4 . . ?
C38A C11A H11C 108.3 . . ?
C38A C11A H11D 108.3 . . ?
C11A C38A H38C 108.8 . . ?
C11A C38A H38D 108.8 . . ?
H38C C38A H38D 107.7 . . ?
C45A C38A C11A 113.6(13) . . ?
C45A C38A H38C 108.8 . . ?
C45A C38A H38D 108.8 . . ?
C38A C45A H45C 108.7 . . ?
C38A C45A H45D 108.7 . . ?
H45C C45A H45D 107.6 . . ?
C46A C45A C38A 114.1(13) . . ?
C46A C45A H45C 108.7 . . ?
C46A C45A H45D 108.7 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C13 C19 H19A 106.5 . . ?
C13 C19 H19B 106.5 . . ?
H19A C19 H19B 106.5 . . ?
C26 C19 C13 123(2) . . ?
C26 C19 H19A 106.5 . . ?
C26 C19 H19B 106.5 . . ?
C19 C26 H26A 104.0 . . ?
C19 C26 H26B 104.0 . . ?
H26A C26 H26B 105.5 . . ?
C53A C26 C19 133(2) . . ?
C53A C26 H26A 104.0 . . ?
C53A C26 H26B 104.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C26A C53 H53A 109.5 . . ?
C26A C53 H53B 109.5 . . ?
C26A C53 H53C 109.5 . . ?
C61 C62A H62C 107.9 . . ?
C61 C62A H62D 107.9 . . ?
H62C C62A H62D 107.2 . . ?
C13A C62A C61 117.5(13) . . ?
C13A C62A H62C 107.9 . . ?
C13A C62A H62D 107.9 . . ?
C62A C13A H13C 106.8 . . ?
C62A C13A H13D 106.8 . . ?
C62A C13A C19A 122.2(17) . . ?
H13C C13A H13D 106.6 . . ?
C19A C13A H13C 106.8 . . ?
C19A C13A H13D 106.8 . . ?
C13A C19A H19C 108.6 . . ?
C13A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C26A C19A C13A 115(2) . . ?
C26A C19A H19C 108.6 . . ?
C26A C19A H19D 108.6 . . ?
C53 C26A H26C 110.6 . . ?
C53 C26A H26D 110.6 . . ?
C19A C26A C53 106(2) . . ?
C19A C26A H26C 110.6 . . ?
C19A C26A H26D 110.6 . . ?
H26C C26A H26D 108.7 . . ?
C26 C53A H53D 109.5 . . ?
C26 C53A H53E 109.5 . . ?
C26 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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 N1 2.111(2) . ?
Co1 N2 2.109(3) . ?
Co1 N5 2.108(2) . ?
Co1 N4 2.124(3) . ?
Co1 N3 2.120(3) . ?
Co1 N6 2.160(3) . ?
Co2 N7 1.942(4) . ?
Co2 N9 1.942(4) . ?
Co2 N10 1.967(5) . ?
Co2 N8 1.961(6) . ?
N1 C3 1.339(4) . ?
N1 C5 1.375(4) . ?
N2 C14 1.337(4) . ?
N2 C12 1.346(4) . ?
N5 C51 1.341(4) . ?
N5 C47 1.345(4) . ?
N4 C37 1.326(4) . ?
N4 C44 1.378(4) . ?
N3 C18 1.325(4) . ?
N3 C25 1.377(4) . ?
N6 C52 1.337(4) . ?
N6 C59 1.384(4) . ?
N11 C3 1.360(4) . ?
N11 C10 1.389(4) . ?
N11 C31 1.478(4) . ?
C3 C14 1.469(5) . ?
N13 C52 1.359(4) . ?
N13 C54 1.389(5) . ?
N13 C61 1.469(5) . ?
N14 C37 1.363(4) . ?
N14 C39 1.390(5) . ?
N14 C63 1.476(5) . ?
C5 C10 1.412(4) . ?
C5 C6 1.388(5) . ?
N12 C18 1.365(4) . ?
N12 C20 1.383(5) . ?
N12 C27 1.477(5) . ?
C51 C52 1.477(5) . ?
C51 C50 1.384(5) . ?
C14 C15 1.391(5) . ?
C12 C18 1.468(5) . ?
C12 C17 1.397(5) . ?
C37 C47 1.468(5) . ?
C47 C48 1.381(5) . ?
C44 C43 1.388(5) . ?
C44 C39 1.398(5) . ?
C10 C9 1.373(5) . ?
O3 C68 1.186(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
N7 C71 1.123(7) . ?
O4 C74 1.192(7) . ?
N9 C68 1.143(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.534(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C25 C20 1.403(5) . ?
C25 C24 1.395(6) . ?
C54 C59 1.387(5) . ?
C54 C55 1.399(6) . ?
O1 C71 1.186(7) . ?
C59 C58 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(5) . ?
C20 C21 1.392(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.374(6) . ?
C39 C40 1.384(6) . ?
N10 C74 1.158(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(6) . ?
C8 H8 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 C4 1.503(14) . ?
C63 C4A 1.527(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(6) . ?
C49 H49 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.477(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C23 C22 1.383(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28 1.516(8) . ?
C27 C28A 1.489(16) . ?
O2 C77 1.255(10) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.368(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.351(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.392(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.544(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C61 H61D 0.9700 . ?
C61 C62 1.472(12) . ?
C61 C62A 1.537(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(7) . ?
C57 H57 0.9300 . ?
N8 C77 1.061(9) . ?
C41 H41 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.450(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.373(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.483(8) . ?
C22 H22 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C13 1.470(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.529(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C2 1.339(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.545(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C19 1.508(15) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.36(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.55(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C2A 1.35(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.56(2) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C11 1.31(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C38 1.60(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C45 1.48(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.385(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C11A 1.310(17) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C38A 1.574(19) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C45A 1.502(17) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.275(15) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C26 1.436(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C53A 1.36(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C26A 1.56(3) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C13A 1.454(14) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C19A 1.514(14) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C26A 1.465(18) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C3 N11 177.0(2) . . . . ?
Co1 N1 C3 C14 -0.8(4) . . . . ?
Co1 N1 C5 C10 -177.0(2) . . . . ?
Co1 N1 C5 C6 2.6(6) . . . . ?
Co1 N2 C14 C3 -7.1(4) . . . . ?
Co1 N2 C14 C15 170.9(3) . . . . ?
Co1 N2 C12 C18 6.9(4) . . . . ?
Co1 N2 C12 C17 -172.5(3) . . . . ?
Co1 N5 C51 C52 5.6(4) . . . . ?
Co1 N5 C51 C50 -173.1(3) . . . . ?
Co1 N5 C47 C37 -4.2(4) . . . . ?
Co1 N5 C47 C48 173.0(3) . . . . ?
Co1 N4 C37 N14 174.7(2) . . . . ?
Co1 N4 C37 C47 -5.4(4) . . . . ?
Co1 N4 C44 C43 5.9(6) . . . . ?
Co1 N4 C44 C39 -173.8(3) . . . . ?
Co1 N3 C18 N12 168.2(2) . . . . ?
Co1 N3 C18 C12 -12.6(4) . . . . ?
Co1 N3 C25 C20 -163.8(3) . . . . ?
Co1 N3 C25 C24 16.6(6) . . . . ?
Co1 N6 C52 N13 167.1(2) . . . . ?
Co1 N6 C52 C51 -13.7(4) . . . . ?
Co1 N6 C59 C54 -160.9(3) . . . . ?
Co1 N6 C59 C58 19.5(6) . . . . ?
N1 C3 C14 N2 5.1(4) . . . . ?
N1 C3 C14 C15 -172.9(3) . . . . ?
N1 C5 C10 N11 1.8(4) . . . . ?
N1 C5 C10 C9 -178.7(3) . . . . ?
N1 C5 C6 C7 179.1(3) . . . . ?
N2 C14 C15 C16 2.6(5) . . . . ?
N2 C12 C18 N3 4.0(4) . . . . ?
N2 C12 C18 N12 -176.9(3) . . . . ?
N2 C12 C17 C16 0.2(6) . . . . ?
N5 C51 C52 N6 5.8(4) . . . . ?
N5 C51 C52 N13 -175.0(3) . . . . ?
N5 C51 C50 C49 0.6(6) . . . . ?
N5 C47 C48 C49 -0.5(6) . . . . ?
N4 C37 C47 N5 6.2(4) . . . . ?
N4 C37 C47 C48 -170.7(4) . . . . ?
N4 C44 C43 C42 179.7(4) . . . . ?
N4 C44 C39 N14 0.3(4) . . . . ?
N4 C44 C39 C40 179.9(4) . . . . ?
N3 C25 C20 N12 0.4(4) . . . . ?
N3 C25 C20 C21 -179.4(4) . . . . ?
N3 C25 C24 C23 179.5(4) . . . . ?
N6 C59 C58 C57 -180.0(4) . . . . ?
N11 C3 C14 N2 -172.2(3) . . . . ?
N11 C3 C14 C15 9.9(6) . . . . ?
N11 C10 C9 C8 178.4(4) . . . . ?
N11 C31 C32 C33 -175.9(4) . . . . ?
C3 N1 C5 C10 -1.2(3) . . . . ?
C3 N1 C5 C6 178.5(4) . . . . ?
C3 N11 C10 C5 -1.7(4) . . . . ?
C3 N11 C10 C9 178.9(4) . . . . ?
C3 N11 C31 C32 -92.7(4) . . . . ?
C3 C14 C15 C16 -179.7(4) . . . . ?
N13 C54 C59 N6 0.0(4) . . . . ?
N13 C54 C59 C58 179.7(3) . . . . ?
N13 C54 C55 C56 -179.9(4) . . . . ?
N13 C61 C62 C13 70.2(18) . . . . ?
N13 C61 C62A C13A -48(3) . . . . ?
N14 C37 C47 N5 -173.8(3) . . . . ?
N14 C37 C47 C48 9.3(6) . . . . ?
N14 C39 C40 C41 -179.8(4) . . . . ?
N14 C63 C4 C11 -142(2) . . . . ?
N14 C63 C4A C11A -75.4(19) . . . . ?
C5 N1 C3 N11 0.1(4) . . . . ?
C5 N1 C3 C14 -177.7(3) . . . . ?
C5 C10 C9 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
N12 C20 C21 C22 -179.7(4) . . . . ?
N12 C27 C28 C29 66.7(12) . . . . ?
N12 C27 C28A C29A -4(6) . . . . ?
C51 N5 C47 C37 -176.0(3) . . . . ?
C51 N5 C47 C48 1.2(5) . . . . ?
C51 C50 C49 C48 0.0(7) . . . . ?
C14 N2 C12 C18 179.9(3) . . . . ?
C14 N2 C12 C17 0.5(5) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C12 N2 C14 C3 -180.0(3) . . . . ?
C12 N2 C14 C15 -1.9(5) . . . . ?
C37 N4 C44 C43 -179.9(4) . . . . ?
C37 N4 C44 C39 0.4(4) . . . . ?
C37 N14 C39 C44 -0.9(4) . . . . ?
C37 N14 C39 C40 179.6(5) . . . . ?
C37 N14 C63 C4 -83.5(8) . . . . ?
C37 N14 C63 C4A -90.7(8) . . . . ?
C37 C47 C48 C49 176.1(4) . . . . ?
C52 N6 C59 C54 -0.5(4) . . . . ?
C52 N6 C59 C58 179.8(4) . . . . ?
C52 N13 C54 C59 0.6(4) . . . . ?
C52 N13 C54 C55 -179.5(4) . . . . ?
C52 N13 C61 C62 69.2(9) . . . . ?
C52 N13 C61 C62A 99.7(11) . . . . ?
C52 C51 C50 C49 -177.8(4) . . . . ?
C47 N5 C51 C52 177.5(3) . . . . ?
C47 N5 C51 C50 -1.3(5) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C44 N4 C37 N14 -1.0(4) . . . . ?
C44 N4 C37 C47 178.9(3) . . . . ?
C44 C43 C42 C41 0.2(6) . . . . ?
C44 C39 C40 C41 0.7(7) . . . . ?
C10 N11 C3 N1 1.1(4) . . . . ?
C10 N11 C3 C14 178.5(3) . . . . ?
C10 N11 C31 C32 85.1(4) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C10 C9 C8 C7 0.1(6) . . . . ?
C18 N3 C25 C20 -0.4(4) . . . . ?
C18 N3 C25 C24 180.0(4) . . . . ?
C18 N12 C20 C25 -0.2(4) . . . . ?
C18 N12 C20 C21 179.6(4) . . . . ?
C18 N12 C27 C28 71.9(7) . . . . ?
C18 N12 C27 C28A 109(2) . . . . ?
C18 C12 C17 C16 -179.1(4) . . . . ?
C6 C5 C10 N11 -177.9(3) . . . . ?
C6 C5 C10 C9 1.6(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C31 N11 C3 N1 179.1(3) . . . . ?
C31 N11 C3 C14 -3.4(6) . . . . ?
C31 N11 C10 C5 -180.0(3) . . . . ?
C31 N11 C10 C9 0.6(6) . . . . ?
C31 C32 C33 C34 -177.7(4) . . . . ?
C15 C16 C17 C12 0.6(7) . . . . ?
C25 N3 C18 N12 0.3(4) . . . . ?
C25 N3 C18 C12 179.5(3) . . . . ?
C25 C20 C21 C22 0.0(7) . . . . ?
C54 N13 C52 N6 -1.0(4) . . . . ?
C54 N13 C52 C51 179.9(3) . . . . ?
C54 N13 C61 C62 -101.4(8) . . . . ?
C54 N13 C61 C62A -70.9(11) . . . . ?
C54 C59 C58 C57 0.4(6) . . . . ?
C54 C55 C56 C57 0.1(7) . . . . ?
C59 N6 C52 N13 0.9(4) . . . . ?
C59 N6 C52 C51 -179.8(3) . . . . ?
C59 C54 C55 C56 0.0(7) . . . . ?
C59 C58 C57 C56 -0.3(7) . . . . ?
C43 C44 C39 N14 -179.4(3) . . . . ?
C43 C44 C39 C40 0.2(6) . . . . ?
C43 C42 C41 C40 0.7(8) . . . . ?
C20 N12 C18 N3 -0.1(4) . . . . ?
C20 N12 C18 C12 -179.2(3) . . . . ?
C20 N12 C27 C28 -101.1(6) . . . . ?
C20 N12 C27 C28A -64(2) . . . . ?
C20 C25 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C50 C51 C52 N6 -175.6(4) . . . . ?
C50 C51 C52 N13 3.5(6) . . . . ?
C39 N14 C37 N4 1.2(4) . . . . ?
C39 N14 C37 C47 -178.7(3) . . . . ?
C39 N14 C63 C4 95.2(8) . . . . ?
C39 N14 C63 C4A 87.9(8) . . . . ?
C39 C44 C43 C42 -0.6(5) . . . . ?
C39 C40 C41 C42 -1.1(8) . . . . ?
C63 N14 C37 N4 -180.0(4) . . . . ?
C63 N14 C37 C47 0.1(6) . . . . ?
C63 N14 C39 C44 -179.8(3) . . . . ?
C63 N14 C39 C40 0.7(7) . . . . ?
C63 C4 C11 C38 58(3) . . . . ?
C63 C4A C11A C38A -70(3) . . . . ?
C32 C33 C34 C35 167.9(6) . . . . ?
C27 N12 C18 N3 -174.0(4) . . . . ?
C27 N12 C18 C12 6.8(6) . . . . ?
C27 N12 C20 C25 174.2(4) . . . . ?
C27 N12 C20 C21 -6.1(7) . . . . ?
C27 C28 C29 C30 -178.6(12) . . . . ?
C27 C28A C29A C30A -159(5) . . . . ?
C24 C25 C20 N12 -180.0(3) . . . . ?
C24 C25 C20 C21 0.2(6) . . . . ?
C24 C23 C22 C21 0.7(8) . . . . ?
C17 C12 C18 N3 -176.6(4) . . . . ?
C17 C12 C18 N12 2.4(6) . . . . ?
C55 C54 C59 N6 -180.0(4) . . . . ?
C55 C54 C59 C58 -0.3(6) . . . . ?
C55 C56 C57 C58 0.0(8) . . . . ?
C33 C34 C35 C36 -178.0(6) . . . . ?
C61 N13 C52 N6 -172.7(4) . . . . ?
C61 N13 C52 C51 8.1(6) . . . . ?
C61 N13 C54 C59 173.0(4) . . . . ?
C61 N13 C54 C55 -7.0(7) . . . . ?
C61 C62 C13 C19 178.0(14) . . . . ?
C61 C62A C13A C19A -175.7(19) . . . . ?
C28 C29 C30 C2 -176.3(17) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C62 C13 C19 C26 154(2) . . . . ?
C29 C30 C2 C1 171.1(17) . . . . ?
C13 C19 C26 C53A 165(3) . . . . ?
C28A C29A C30A C2A 105(7) . . . . ?
C29A C30A C2A C1A 164(6) . . . . ?
C4 C11 C38 C45 77(6) . . . . ?
C11 C38 C45 C46 -158(4) . . . . ?
C4A C11A C38A C45A -175(2) . . . . ?
C11A C38A C45A C46A -156(2) . . . . ?
C62A C13A C19A C26A 90(3) . . . . ?
C13A C19A C26A C53 174(2) . . . . ?
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
_smtbx_masks_void_content
1 0.000 0.500 0.000 151.7 19.4 '2 H2O'
