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#$Date: 2024-09-06 03:54:41 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715822.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_7715822
loop_
_publ_author_name
'Landart, Aritz'
'Quesada-Moreno, María Mar'
'Palacios, María A'
'Li, Yanling'
'Ozerov, Mykhaylo'
'Krzystek, J.'
'Colacio, Enrique'
_publ_section_title
;
 Control of the geometry and anisotropy driven by the combination of
 steric and anion coordination effects in CoII complexes with
 N₆-tripodal ligands: the impact of the size of the ligand on
 the magnetization relaxation time.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12876
_journal_page_last               12892
_journal_paper_doi               10.1039/d4dt00622d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C35 H30 Co N11 P S3, H O0.5, O, C H3.25 O'
_chemical_formula_sum            'C36 H37 Co N11 O2.5 P S3'
_chemical_formula_weight         849.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.188(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.919(3)
_cell_length_b                   13.9992(13)
_cell_length_c                   20.960(2)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.650
_cell_volume                     7826.2(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.433
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9320.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.162
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00146(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9704
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0511
_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)+(0.0436P)²+29.0729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8230
_reflns_number_total             9704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00622d2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7715819--7715822.cif.'
_cod_original_cell_volume        7826.2(14)
_cod_original_formula_sum        'C36 H37 Co N11 O2.50 P S3'
_cod_database_code               7715822
_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.
;
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O3A)
Uanis(O2) = Uanis(O2A)
3. Same fragment restrains
{N8, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N9A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A}
{N8, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N9, C25, C26, C27, C28, C29, C30, C31, C32, C33}
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) N9(0.5) C25(0.5) C26(0.5) C27(0.5) H27(0.5)
 C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5)
 H32(0.5) C33(0.5) H33(0.5) N9A(0.5) C25A(0.5) C26A(0.5) C27A(0.5) H27A(0.5)
 C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5)
 C32A(0.5) H32A(0.5) C33A(0.5) H33A(0.5) O3(0.5) O3A(0.5) O2(0.75) H2(0.75)
 H36A(0.75) H36B(0.75) H36C(0.75) O2A(0.25) H2AA(0.25)
5.a Riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C5(H5), C10(H10), C9(H9), C11(H11), C6(H6A), C6(H6B), C4(H4),
 C12(H12), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O2A(H2AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17642(2) 0.57215(2) 0.17044(2) 0.01736(10) Uani 1 1 d . . . . .
P1 P 0.10319(2) 0.75302(4) 0.21210(3) 0.02162(15) Uani 1 1 d . . . . .
S1 S 0.07235(3) 0.85227(5) 0.24950(4) 0.03362(18) Uani 1 1 d . . . . .
S2 S 0.26364(4) 0.55193(7) 0.40114(4) 0.0513(3) Uani 1 1 d . . . . .
S3 S 0.08741(6) 0.42803(11) -0.02860(6) 0.0916(5) Uani 1 1 d . . . . .
N7 N 0.16636(8) 0.42412(14) 0.18707(11) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.12603(8) 0.57155(14) 0.23149(11) 0.0211(4) Uani 1 1 d . . . . .
N10 N 0.23218(8) 0.57051(16) 0.26293(11) 0.0253(5) Uani 1 1 d . . . . .
N5 N 0.18228(7) 0.72531(13) 0.17113(9) 0.0161(4) Uani 1 1 d . . . . .
N11 N 0.12622(8) 0.55016(16) 0.07819(11) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.17708(10) 0.25662(19) 0.17368(15) 0.0293(6) Uani 1 1 d . . . . .
H14 H 0.190219 0.206718 0.153088 0.035 Uiso 1 1 calc R U . . .
C34 C 0.24484(9) 0.56234(17) 0.32016(13) 0.0228(5) Uani 1 1 d . . . . .
C5 C 0.21869(8) 0.75670(16) 0.15086(11) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.228200 0.822068 0.155896 0.021 Uiso 1 1 calc R U . . .
N2 N 0.15884(7) 0.78689(14) 0.20372(10) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.11072(9) 0.65191(15) 0.25774(12) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.07262(8) 0.71270(17) 0.13584(12) 0.0281(5) Uani 1 1 d . . . . .
N6 N 0.07114(8) 0.78228(19) 0.08786(12) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.17973(10) 0.88210(18) 0.22117(15) 0.0273(6) Uani 1 1 d . . . . .
H2A H 0.174667 0.920059 0.180422 0.041 Uiso 1 1 calc R U . . .
H2B H 0.215686 0.877029 0.244307 0.041 Uiso 1 1 calc R U . . .
H2C H 0.162869 0.913222 0.250499 0.041 Uiso 1 1 calc R U . . .
C10 C 0.09653(10) 0.1972(2) 0.30917(14) 0.0292(6) Uani 1 1 d . . . . .
H10 H 0.077575 0.183645 0.338993 0.035 Uiso 1 1 calc R U . . .
C13 C 0.15142(10) 0.23484(18) 0.22018(13) 0.0246(5) Uani 1 1 d . . . . .
C9 C 0.10277(10) 0.29043(19) 0.29277(13) 0.0257(5) Uani 1 1 d . . . . .
H9 H 0.088300 0.340758 0.311263 0.031 Uiso 1 1 calc R U . . .
C11 C 0.11770(11) 0.1216(2) 0.28263(15) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.113334 0.057653 0.295070 0.038 Uiso 1 1 calc R U . . .
C7 C 0.14034(9) 0.40567(17) 0.22970(12) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.03741(11) 0.7757(3) 0.03104(16) 0.0434(8) Uani 1 1 d . . . . .
H6A H 0.015197 0.722689 0.020655 0.052 Uiso 0.5 1 calc R U P A 1
H6B H 0.014528 0.724255 0.027216 0.052 Uiso 0.5 1 calc R U P B 2
C8 C 0.13085(9) 0.31128(17) 0.24819(12) 0.0210(5) Uani 1 1 d . . . . .
C4 C 0.12164(10) 0.48937(18) 0.25677(13) 0.0247(5) Uani 1 1 d . . . . .
H4 H 0.106745 0.483250 0.291878 0.030 Uiso 1 1 calc R U . . .
C12 C 0.14448(11) 0.13958(19) 0.23906(15) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.158596 0.088052 0.221223 0.036 Uiso 1 1 calc R U . . .
C1 C 0.09653(18) 0.6415(2) 0.3194(2) 0.0543(11) Uani 1 1 d . . . . .
H1A H 0.091857 0.704828 0.336564 0.081 Uiso 1 1 calc R U . . .
H1B H 0.123076 0.607383 0.352787 0.081 Uiso 1 1 calc R U . . .
H1C H 0.065167 0.605288 0.310056 0.081 Uiso 1 1 calc R U . . .
C35 C 0.10990(11) 0.4996(2) 0.03414(14) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.03021(12) 0.6465(3) 0.1268(2) 0.0448(9) Uani 1 1 d . . . . .
C15 C 0.18311(10) 0.34960(18) 0.15809(14) 0.0267(5) Uani 1 1 d . . . . .
H15 H 0.199751 0.362770 0.125539 0.032 Uiso 1 1 calc R U . . .
N8 N 0.23382(7) 0.59721(14) 0.12392(10) 0.0192(4) Uani 1 1 d D . . . .
C16 C 0.24498(8) 0.68891(16) 0.11985(11) 0.0172(4) Uani 1 1 d D . . . .
C17 C 0.28022(8) 0.72106(17) 0.08722(11) 0.0185(4) Uani 1 1 d D . . . .
C18 C 0.29199(9) 0.81864(18) 0.08138(12) 0.0216(5) Uani 1 1 d D . . . .
H18 H 0.276572 0.866589 0.100680 0.026 Uiso 1 1 calc R U . . .
C19 C 0.32552(9) 0.84401(19) 0.04797(13) 0.0250(5) Uani 1 1 d D . . . .
H19 H 0.333362 0.909513 0.044682 0.030 Uiso 1 1 calc R U . . .
C20 C 0.34850(9) 0.7742(2) 0.01848(13) 0.0275(6) Uani 1 1 d D . . . .
H20 H 0.371378 0.792900 -0.004918 0.033 Uiso 1 1 calc R U . . .
C21 C 0.33806(9) 0.6797(2) 0.02335(13) 0.0253(5) Uani 1 1 d D . . . .
H21 H 0.353709 0.633002 0.003349 0.030 Uiso 1 1 calc R U . . .
C22 C 0.30398(9) 0.65096(18) 0.05811(12) 0.0212(5) Uani 1 1 d D . . . .
C23 C 0.29190(10) 0.55440(18) 0.06436(13) 0.0236(5) Uani 1 1 d D . . . .
H23 H 0.307563 0.505669 0.046077 0.028 Uiso 1 1 calc R U . . .
C24 C 0.25767(10) 0.53089(18) 0.09673(13) 0.0246(5) Uani 1 1 d D . . . .
H24 H 0.250161 0.465306 0.100443 0.030 Uiso 1 1 calc R U . . .
N9 N 0.0077(3) 0.8319(6) -0.0841(4) 0.0415(18) Uani 0.5 1 d D . P C 1
C25 C 0.0341(6) 0.8632(8) -0.0235(5) 0.029(3) Uani 0.5 1 d D . P C 1
C26 C 0.0539(6) 0.9568(8) -0.0132(5) 0.028(2) Uani 0.5 1 d D . P C 1
C27 C 0.0807(9) 0.9937(11) 0.0502(7) 0.027(3) Uani 0.5 1 d D . P C 1
H27 H 0.087162 0.954186 0.088614 0.033 Uiso 0.5 1 calc R U P C 1
C28 C 0.0970(6) 1.0849(9) 0.0560(5) 0.035(3) Uani 0.5 1 d D . P C 1
H28 H 0.112648 1.110761 0.099073 0.042 Uiso 0.5 1 calc R U P C 1
C29 C 0.0909(6) 1.1426(9) -0.0015(7) 0.053(3) Uani 0.5 1 d D . P C 1
H29 H 0.104377 1.205438 0.003061 0.063 Uiso 0.5 1 calc R U P C 1
C30 C 0.0661(4) 1.1087(9) -0.0625(6) 0.049(3) Uani 0.5 1 d D . P C 1
H30 H 0.062429 1.147859 -0.100643 0.059 Uiso 0.5 1 calc R U P C 1
C31 C 0.0454(4) 1.0155(7) -0.0705(4) 0.033(2) Uani 0.5 1 d D . P C 1
C32 C 0.0177(3) 0.9823(7) -0.1338(4) 0.042(2) Uani 0.5 1 d D . P C 1
H32 H 0.012373 1.020983 -0.172523 0.051 Uiso 0.5 1 calc R U P C 1
C33 C -0.0010(4) 0.8930(8) -0.1371(5) 0.041(3) Uani 0.5 1 d D . P C 1
H33 H -0.021539 0.871137 -0.179161 0.049 Uiso 0.5 1 calc R U P C 1
N9A N 0.0015(3) 0.7905(5) -0.0792(3) 0.0310(15) Uani 0.5 1 d D . P C 2
C25A C 0.0297(6) 0.8291(7) -0.0225(5) 0.025(2) Uani 0.5 1 d D . P C 2
C26A C 0.0464(5) 0.9252(7) -0.0177(5) 0.022(2) Uani 0.5 1 d D . P C 2
C27A C 0.0735(8) 0.9711(11) 0.0425(6) 0.025(2) Uani 0.5 1 d D . P C 2
H27A H 0.080533 0.938152 0.083869 0.030 Uiso 0.5 1 calc R U P C 2
C28A C 0.0893(6) 1.0623(9) 0.0406(6) 0.035(3) Uani 0.5 1 d D . P C 2
H28A H 0.109078 1.090652 0.080985 0.042 Uiso 0.5 1 calc R U P C 2
C29A C 0.0777(5) 1.1175(8) -0.0190(6) 0.041(3) Uani 0.5 1 d D . P C 2
H29A H 0.088510 1.181931 -0.018804 0.049 Uiso 0.5 1 calc R U P C 2
C30A C 0.0506(4) 1.0740(8) -0.0762(5) 0.039(2) Uani 0.5 1 d D . P C 2
H30A H 0.042189 1.109368 -0.116640 0.047 Uiso 0.5 1 calc R U P C 2
C31A C 0.0344(4) 0.9790(6) -0.0777(4) 0.0285(19) Uani 0.5 1 d D . P C 2
C32A C 0.0045(4) 0.9375(6) -0.1372(5) 0.031(2) Uani 0.5 1 d D . P C 2
H32A H -0.005009 0.973080 -0.177625 0.037 Uiso 0.5 1 calc R U P C 2
C33A C -0.0105(3) 0.8449(6) -0.1356(4) 0.0323(17) Uani 0.5 1 d D . P C 2
H33A H -0.030409 0.816948 -0.176092 0.039 Uiso 0.5 1 calc R U P C 2
O1 O 0.000000 0.5292(3) -0.250000 0.0781(14) Uani 1 2 d S T P . .
H1 H 0.000710 0.566149 -0.216350 0.117 Uiso 1 1 d R U . . .
O3 O -0.0084(4) 0.6391(8) -0.1381(5) 0.101(2) Uani 0.5 1 d . . P D 1
O3A O 0.0182(4) 0.5989(8) -0.1273(5) 0.101(2) Uani 0.5 1 d . . P E 2
H3A H -0.0018(14) 0.680(3) 0.1137(17) 0.039(9) Uiso 1 1 d . . . . .
H3B H 0.0346(16) 0.609(3) 0.173(2) 0.068(13) Uiso 1 1 d . . . . .
H3C H 0.0288(17) 0.615(3) 0.094(2) 0.064(14) Uiso 1 1 d . . . . .
O2 O 0.2823(2) 0.2802(3) 0.1140(3) 0.0794(14) Uani 0.75 1 d . . P F 1
H2 H 0.277652 0.221990 0.119919 0.119 Uiso 0.75 1 calc R U P F 1
C36 C 0.3093(2) 0.2895(4) 0.0691(3) 0.0870(16) Uani 1 1 d . . . . .
H36A H 0.288506 0.320716 0.028506 0.130 Uiso 0.75 1 calc R U P F 1
H36B H 0.319426 0.226218 0.057936 0.130 Uiso 0.75 1 calc R U P F 1
H36C H 0.339200 0.328374 0.088982 0.130 Uiso 0.75 1 calc R U P F 1
O2A O 0.2607(7) 0.2905(10) 0.0653(9) 0.0794(14) Uani 0.25 1 d . . P F 2
H2AA H 0.249323 0.234573 0.059291 0.119 Uiso 0.25 1 calc R U P F 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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N7 Co1 N4 76.09(8) . . ?
N7 Co1 N5 168.77(8) . . ?
N7 Co1 N8 112.75(8) . . ?
N10 Co1 N7 86.33(8) . . ?
N10 Co1 N4 83.57(8) . . ?
N10 Co1 N5 88.30(8) . . ?
N10 Co1 N8 88.38(8) . . ?
N5 Co1 N4 93.51(7) . . ?
N11 Co1 N7 85.52(8) . . ?
N11 Co1 N4 100.05(9) . . ?
N11 Co1 N10 170.00(9) . . ?
N11 Co1 N5 100.70(8) . . ?
N11 Co1 N8 89.44(8) . . ?
N8 Co1 N4 167.70(8) . . ?
N8 Co1 N5 76.91(7) . . ?
N2 P1 S1 112.22(8) . . ?
N2 P1 N1 109.36(11) . . ?
N1 P1 S1 111.81(8) . . ?
N3 P1 S1 118.09(9) . . ?
N3 P1 N2 102.80(11) . . ?
N3 P1 N1 101.65(12) . . ?
C7 N7 Co1 114.95(16) . . ?
C7 N7 C15 118.6(2) . . ?
C15 N7 Co1 126.42(17) . . ?
N1 N4 Co1 124.54(15) . . ?
C4 N4 Co1 113.86(17) . . ?
C4 N4 N1 119.2(2) . . ?
C34 N10 Co1 151.6(2) . . ?
C5 N5 Co1 113.80(15) . . ?
C5 N5 N2 119.07(19) . . ?
N2 N5 Co1 125.48(14) . . ?
C35 N11 Co1 148.4(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
N10 C34 S2 179.0(3) . . ?
N5 C5 H5 120.9 . . ?
N5 C5 C16 118.2(2) . . ?
C16 C5 H5 120.9 . . ?
N5 N2 P1 117.61(15) . . ?
N5 N2 C2 118.86(19) . . ?
C2 N2 P1 123.01(16) . . ?
N4 N1 P1 117.46(17) . . ?
N4 N1 C1 117.9(2) . . ?
C1 N1 P1 124.23(19) . . ?
N6 N3 P1 110.63(17) . . ?
N6 N3 C3 119.8(3) . . ?
C3 N3 P1 120.0(2) . . ?
C6 N6 N3 118.5(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C14 C13 C8 118.4(2) . . ?
C14 C13 C12 122.5(2) . . ?
C12 C13 C8 119.1(2) . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
N7 C7 C8 123.0(2) . . ?
N7 C7 C4 115.6(2) . . ?
C8 C7 C4 121.4(2) . . ?
N6 C6 H6A 121.2 . . ?
N6 C6 H6B 115.0 . . ?
N6 C6 C25 117.5(5) . . ?
N6 C6 C25A 129.9(6) . . ?
C25 C6 H6A 121.2 . . ?
C25A C6 H6B 115.0 . . ?
C13 C8 C7 117.1(2) . . ?
C9 C8 C13 119.2(2) . . ?
C9 C8 C7 123.7(2) . . ?
N4 C4 C7 117.9(2) . . ?
N4 C4 H4 121.1 . . ?
C7 C4 H4 121.1 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C35 S3 179.3(3) . . ?
N3 C3 H3A 112(2) . . ?
N3 C3 H3B 109(2) . . ?
N3 C3 H3C 107(3) . . ?
H3A C3 H3B 110(3) . . ?
H3A C3 H3C 102(4) . . ?
H3B C3 H3C 117(4) . . ?
N7 C15 C14 122.9(2) . . ?
N7 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C16 N8 Co1 114.17(15) . . ?
C16 N8 C24 118.6(2) . . ?
C24 N8 Co1 127.19(16) . . ?
N8 C16 C5 116.1(2) . . ?
N8 C16 C17 122.9(2) . . ?
C17 C16 C5 121.0(2) . . ?
C18 C17 C16 123.7(2) . . ?
C18 C17 C22 118.6(2) . . ?
C22 C17 C16 117.6(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.6(2) . . ?
C23 C22 C17 117.9(2) . . ?
C23 C22 C21 122.4(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
N8 C24 C23 123.0(2) . . ?
N8 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C25 N9 C33 118.8(9) . . ?
N9 C25 C6 108.4(7) . . ?
N9 C25 C26 121.9(9) . . ?
C26 C25 C6 129.7(7) . . ?
C25 C26 C27 123.8(9) . . ?
C25 C26 C31 116.6(9) . . ?
C31 C26 C27 119.6(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(10) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(10) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(9) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 118.3(8) . . ?
C32 C31 C26 121.2(9) . . ?
C32 C31 C30 120.5(8) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 116.9(10) . . ?
C33 C32 H32 121.6 . . ?
N9 C33 H33 117.7 . . ?
C32 C33 N9 124.5(10) . . ?
C32 C33 H33 117.7 . . ?
C25A N9A C33A 118.5(7) . . ?
C6 C25A N9A 115.9(8) . . ?
C6 C25A C26A 120.8(8) . . ?
N9A C25A C26A 122.9(8) . . ?
C27A C26A C25A 124.8(9) . . ?
C31A C26A C25A 117.0(8) . . ?
C31A C26A C27A 118.3(9) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A C26A 119.5(10) . . ?
C28A C27A H27A 120.2 . . ?
C27A C28A H28A 118.4 . . ?
C27A C28A C29A 123.1(10) . . ?
C29A C28A H28A 118.4 . . ?
C28A C29A H29A 121.5 . . ?
C30A C29A C28A 117.0(9) . . ?
C30A C29A H29A 121.5 . . ?
C29A C30A H30A 118.7 . . ?
C29A C30A C31A 122.6(8) . . ?
C31A C30A H30A 118.7 . . ?
C30A C31A C26A 119.5(8) . . ?
C30A C31A C32A 121.0(8) . . ?
C32A C31A C26A 119.4(7) . . ?
C31A C32A H32A 120.8 . . ?
C33A C32A C31A 118.5(10) . . ?
C33A C32A H32A 120.8 . . ?
N9A C33A C32A 123.6(10) . . ?
N9A C33A H33A 118.2 . . ?
C32A C33A H33A 118.2 . . ?
H1 O1 H1 107.0 . 2_554 ?
C36 O2 H2 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 O2A H2AA 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 N7 2.134(2) . ?
Co1 N4 2.164(2) . ?
Co1 N10 2.097(2) . ?
Co1 N5 2.1501(19) . ?
Co1 N11 2.049(2) . ?
Co1 N8 2.136(2) . ?
P1 S1 1.9198(9) . ?
P1 N2 1.683(2) . ?
P1 N1 1.686(2) . ?
P1 N3 1.672(2) . ?
S2 C34 1.628(3) . ?
S3 C35 1.625(3) . ?
N7 C7 1.333(3) . ?
N7 C15 1.358(3) . ?
N4 N1 1.375(3) . ?
N4 C4 1.288(3) . ?
N10 C34 1.152(3) . ?
N5 C5 1.289(3) . ?
N5 N2 1.379(3) . ?
N11 C35 1.146(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(4) . ?
C14 C15 1.365(4) . ?
C5 H5 0.9500 . ?
C5 C16 1.464(3) . ?
N2 C2 1.457(3) . ?
N1 C1 1.467(4) . ?
N3 N6 1.392(3) . ?
N3 C3 1.471(4) . ?
N6 C6 1.285(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.374(4) . ?
C10 C11 1.405(4) . ?
C13 C8 1.421(4) . ?
C13 C12 1.421(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.416(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(4) . ?
C7 C8 1.424(3) . ?
C7 C4 1.464(3) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 C25 1.660(11) . ?
C6 C25A 1.312(11) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.97(4) . ?
C3 H3B 1.07(5) . ?
C3 H3C 0.81(5) . ?
C15 H15 0.9500 . ?
N8 C16 1.330(3) . ?
N8 C24 1.362(3) . ?
C16 C17 1.427(3) . ?
C17 C18 1.419(3) . ?
C17 C22 1.419(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.417(3) . ?
C22 C23 1.408(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(4) . ?
C24 H24 0.9500 . ?
N9 C25 1.340(10) . ?
N9 C33 1.365(10) . ?
C25 C26 1.414(10) . ?
C26 C27 1.415(11) . ?
C26 C31 1.415(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.349(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.419(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.348(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(11) . ?
C31 C32 1.403(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.348(11) . ?
C33 H33 0.9500 . ?
N9A C25A 1.332(10) . ?
N9A C33A 1.363(10) . ?
C25A C26A 1.419(9) . ?
C26A C27A 1.419(10) . ?
C26A C31A 1.418(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.354(10) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.423(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.358(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.402(10) . ?
C31A C32A 1.404(11) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.366(9) . ?
C33A H33A 0.9500 . ?
O1 H1 0.8704 . ?
O1 H1 0.8704 2_554 ?
O2 H2 0.8400 . ?
O2 C36 1.374(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O2A 1.334(17) . ?
O2A H2AA 0.8400 . ?
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 N7 C7 C8 -178.47(18) . . . . ?
Co1 N7 C7 C4 1.7(3) . . . . ?
Co1 N7 C15 C14 176.9(2) . . . . ?
Co1 N4 N1 P1 33.9(3) . . . . ?
Co1 N4 N1 C1 -153.0(3) . . . . ?
Co1 N4 C4 C7 -14.1(3) . . . . ?
Co1 N5 C5 C16 10.4(3) . . . . ?
Co1 N5 N2 P1 -30.8(2) . . . . ?
Co1 N5 N2 C2 157.21(18) . . . . ?
Co1 N8 C16 C5 3.4(3) . . . . ?
Co1 N8 C16 C17 -176.38(17) . . . . ?
Co1 N8 C24 C23 175.91(19) . . . . ?
P1 N3 N6 C6 -159.3(2) . . . . ?
S1 P1 N2 N5 -173.54(14) . . . . ?
S1 P1 N2 C2 -1.9(2) . . . . ?
S1 P1 N1 N4 171.31(16) . . . . ?
S1 P1 N1 C1 -1.3(3) . . . . ?
S1 P1 N3 N6 68.81(18) . . . . ?
S1 P1 N3 C3 -77.3(2) . . . . ?
N7 C7 C8 C13 1.3(4) . . . . ?
N7 C7 C8 C9 -179.2(2) . . . . ?
N7 C7 C4 N4 8.6(4) . . . . ?
N5 C5 C16 N8 -9.5(3) . . . . ?
N5 C5 C16 C17 170.3(2) . . . . ?
C14 C13 C8 C9 177.0(2) . . . . ?
C14 C13 C8 C7 -3.5(4) . . . . ?
C14 C13 C12 C11 -177.6(3) . . . . ?
C5 N5 N2 P1 164.85(17) . . . . ?
C5 N5 N2 C2 -7.2(3) . . . . ?
C5 C16 C17 C18 -0.9(4) . . . . ?
C5 C16 C17 C22 -179.7(2) . . . . ?
N2 P1 N1 N4 -63.8(2) . . . . ?
N2 P1 N1 C1 123.6(3) . . . . ?
N2 P1 N3 N6 -55.30(18) . . . . ?
N2 P1 N3 C3 158.6(2) . . . . ?
N2 N5 C5 C16 176.51(19) . . . . ?
N1 P1 N2 N5 61.79(19) . . . . ?
N1 P1 N2 C2 -126.5(2) . . . . ?
N1 P1 N3 N6 -168.51(16) . . . . ?
N1 P1 N3 C3 45.4(3) . . . . ?
N1 N4 C4 C7 -177.3(2) . . . . ?
N3 P1 N2 N5 -45.63(19) . . . . ?
N3 P1 N2 C2 126.0(2) . . . . ?
N3 P1 N1 N4 44.4(2) . . . . ?
N3 P1 N1 C1 -128.2(3) . . . . ?
N3 N6 C6 C25 176.1(7) . . . . ?
N3 N6 C6 C25A -176.8(10) . . . . ?
N6 C6 C25 N9 162.7(8) . . . . ?
N6 C6 C25 C26 -17.5(16) . . . . ?
N6 C6 C25A N9A 161.6(8) . . . . ?
N6 C6 C25A C26A -24.6(18) . . . . ?
C10 C9 C8 C13 1.1(4) . . . . ?
C10 C9 C8 C7 -178.3(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C13 C14 C15 N7 1.8(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C7 N7 C15 C14 -4.0(4) . . . . ?
C6 C25 C26 C27 -2(2) . . . . ?
C6 C25 C26 C31 179.1(14) . . . . ?
C6 C25A C26A C27A 2(2) . . . . ?
C6 C25A C26A C31A -177.1(15) . . . . ?
C8 C13 C12 C11 1.1(4) . . . . ?
C8 C7 C4 N4 -171.2(2) . . . . ?
C4 N4 N1 P1 -164.8(2) . . . . ?
C4 N4 N1 C1 8.3(4) . . . . ?
C4 C7 C8 C13 -178.8(2) . . . . ?
C4 C7 C8 C9 0.6(4) . . . . ?
C12 C13 C8 C9 -1.7(4) . . . . ?
C12 C13 C8 C7 177.7(2) . . . . ?
C3 N3 N6 C6 -13.1(4) . . . . ?
C15 N7 C7 C8 2.4(4) . . . . ?
C15 N7 C7 C4 -177.5(2) . . . . ?
C15 C14 C13 C8 2.1(4) . . . . ?
C15 C14 C13 C12 -179.2(3) . . . . ?
N8 C16 C17 C18 178.9(2) . . . . ?
N8 C16 C17 C22 0.0(3) . . . . ?
C16 N8 C24 C23 -1.2(4) . . . . ?
C16 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C22 C21 178.0(2) . . . . ?
C16 C17 C22 C23 -1.1(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C22 C23 C24 1.0(4) . . . . ?
C18 C17 C22 C21 -0.9(3) . . . . ?
C18 C17 C22 C23 180.0(2) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 0.8(4) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C21 C22 C23 C24 -178.1(2) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C22 C23 C24 N8 0.1(4) . . . . ?
C24 N8 C16 C5 -179.1(2) . . . . ?
C24 N8 C16 C17 1.1(4) . . . . ?
N9 C25 C26 C27 178(2) . . . . ?
N9 C25 C26 C31 -1.2(19) . . . . ?
C25 N9 C33 C32 4.0(18) . . . . ?
C25 C26 C27 C28 -177.7(18) . . . . ?
C25 C26 C31 C30 -178.1(11) . . . . ?
C25 C26 C31 C32 1.2(17) . . . . ?
C26 C27 C28 C29 -5(3) . . . . ?
C26 C31 C32 C33 1.1(16) . . . . ?
C27 C26 C31 C30 3(2) . . . . ?
C27 C26 C31 C32 -178.0(17) . . . . ?
C27 C28 C29 C30 4(3) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C26 -3.6(19) . . . . ?
C29 C30 C31 C32 177.1(13) . . . . ?
C30 C31 C32 C33 -179.6(10) . . . . ?
C31 C26 C27 C28 1(3) . . . . ?
C31 C32 C33 N9 -3.9(17) . . . . ?
C33 N9 C25 C6 178.5(9) . . . . ?
C33 N9 C25 C26 -1.3(18) . . . . ?
N9A C25A C26A C27A 175(2) . . . . ?
N9A C25A C26A C31A -3.8(19) . . . . ?
C25A N9A C33A C32A -0.5(19) . . . . ?
C25A C26A C27A C28A 177.4(17) . . . . ?
C25A C26A C31A C30A -179.2(11) . . . . ?
C25A C26A C31A C32A 3.8(17) . . . . ?
C26A C27A C28A C29A 4(3) . . . . ?
C26A C31A C32A C33A -2.4(18) . . . . ?
C27A C26A C31A C30A 2(2) . . . . ?
C27A C26A C31A C32A -175.4(16) . . . . ?
C27A C28A C29A C30A -2(3) . . . . ?
C28A C29A C30A C31A 0(2) . . . . ?
C29A C30A C31A C26A 0.3(18) . . . . ?
C29A C30A C31A C32A 177.2(11) . . . . ?
C30A C31A C32A C33A -179.3(11) . . . . ?
C31A C26A C27A C28A -3(3) . . . . ?
C31A C32A C33A N9A 0.7(19) . . . . ?
C33A N9A C25A C6 175.8(11) . . . . ?
C33A N9A C25A C26A 2.1(19) . . . . ?
