#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:05:45 +0300 (Sun, 05 May 2024) $
#$Revision: 291646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715459.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_7715459
loop_
_publ_author_name
'Kidd, Steven R.'
'Zhou, Wen'
'Warren, Jeffrey J.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Inducing ring distortions in unsubstituted metallophthalocyanines using
 axial N-heterocyclic carbenes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6537
_journal_page_last               6546
_journal_paper_doi               10.1039/d4dt00528g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C41 H32 Co N10), C13 H7'
_chemical_formula_sum            'C95 H71 Co2 N20'
_chemical_formula_weight         1610.57
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.385(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.898(3)
_cell_length_b                   13.5615(12)
_cell_length_c                   21.2563(19)
_cell_measurement_reflns_used    7715
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      63.02
_cell_measurement_theta_min      3.22
_cell_volume                     7908.7(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      189.99
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40369
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        64.647
_diffrn_reflns_theta_max         64.647
_diffrn_reflns_theta_min         3.222
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       Block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00016(3)
_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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0495
_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)+(0.0720P)²+3.8321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5009
_reflns_number_total             6522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00528g2.cif
_cod_data_source_block           cu_PcCoNHC_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715459--7715462.cif.'
_cod_original_cell_volume        7908.8(12)
_cod_database_code               7715459
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) C47(0.5) C48(0.5)
 C49(0.5) C50(0.5) C51(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C20(H20), C21(H21),
 C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C36(H36), C37(H37),
  C38(H38), C39(H39), C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C45(H45A,H45B,H45C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C)
;
_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 0.29694(2) 0.43550(3) 0.54885(2) 0.02965(16) Uani 1 1 d . . . . .
N1 N 0.30790(10) 0.61768(18) 0.65680(14) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.27823(11) 0.5689(2) 0.59570(16) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.23568(9) 0.62078(17) 0.57183(13) 0.0382(6) Uani 1 1 d . . . . .
C2 C 0.28422(14) 0.6950(3) 0.6700(2) 0.0589(10) Uani 1 1 d . . . . .
H2 H 0.297581 0.738416 0.709477 0.071 Uiso 1 1 calc R U . . .
N3 N 0.32420(9) 0.56569(17) 0.43685(14) 0.0364(6) Uani 1 1 d . . . . .
C3 C 0.23923(14) 0.6974(2) 0.61700(19) 0.0538(9) Uani 1 1 d . . . . .
H3 H 0.214275 0.742890 0.611193 0.065 Uiso 1 1 calc R U . . .
N4 N 0.35594(9) 0.48734(17) 0.55228(12) 0.0333(6) Uani 1 1 d . . . . .
C4 C 0.19063(11) 0.5999(2) 0.50717(17) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.196556 0.540088 0.484668 0.047 Uiso 1 1 calc R U . . .
N5 N 0.41785(9) 0.41942(17) 0.66299(13) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.14979(17) 0.5757(4) 0.5250(3) 0.0877(15) Uani 1 1 d . . . . .
H5A H 0.142123 0.633969 0.545226 0.132 Uiso 1 1 calc R U . . .
H5B H 0.159908 0.521641 0.559427 0.132 Uiso 1 1 calc R U . . .
H5C H 0.120836 0.555705 0.481799 0.132 Uiso 1 1 calc R U . . .
C45 C 0.4801(9) 0.1183(19) 0.3732(13) 0.223(9) Uani 0.5 1 d . U P . .
H45A H 0.478276 0.073949 0.335698 0.334 Uiso 0.5 1 calc R U P . .
H45B H 0.507173 0.164562 0.385596 0.334 Uiso 0.5 1 calc R U P . .
H45C H 0.449497 0.155123 0.356534 0.334 Uiso 0.5 1 calc R U P . .
C46 C 0.5168(5) -0.0850(10) 0.2749(7) 0.107(4) Uani 0.5 1 d . U P . .
C47 C 0.4570(5) -0.0459(11) 0.2189(7) 0.086(3) Uani 0.5 1 d . U P . .
C48 C 0.4615(5) 0.0655(11) 0.2418(9) 0.123(4) Uani 0.5 1 d . U P . .
C49 C 0.5081(6) 0.0950(11) 0.2925(9) 0.138(5) Uani 0.5 1 d . U P . .
C50 C 0.5189(8) 0.1950(14) 0.3253(12) 0.196(8) Uani 0.5 1 d . U P . .
C51 C 0.4515(5) 0.0207(13) 0.1917(8) 0.116(4) Uani 0.5 1 d . U P . .
N6 N 0.33606(9) 0.36777(16) 0.63723(12) 0.0316(5) Uani 1 1 d . . . . .
C6 C 0.17821(18) 0.6838(3) 0.4551(2) 0.0786(13) Uani 1 1 d . . . . .
H6A H 0.206077 0.697422 0.446270 0.118 Uiso 1 1 calc R U . . .
H6B H 0.170567 0.742786 0.474777 0.118 Uiso 1 1 calc R U . . .
H6C H 0.149904 0.665753 0.410548 0.118 Uiso 1 1 calc R U . . .
N7 N 0.27296(9) 0.28154(17) 0.65301(13) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.35805(12) 0.5894(2) 0.70705(18) 0.0444(8) Uani 1 1 d . . . . .
H7 H 0.368620 0.537620 0.683546 0.053 Uiso 1 1 calc R U . . .
N8 N 0.24126(9) 0.35880(15) 0.53700(12) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.35888(15) 0.5432(3) 0.7726(2) 0.0599(10) Uani 1 1 d . . . . .
H8A H 0.352162 0.593909 0.799763 0.090 Uiso 1 1 calc R U . . .
H8B H 0.391059 0.514328 0.801897 0.090 Uiso 1 1 calc R U . . .
H8C H 0.333973 0.491579 0.758365 0.090 Uiso 1 1 calc R U . . .
N9 N 0.18325(9) 0.39561(17) 0.41502(13) 0.0332(6) Uani 1 1 d . . . . .
C9 C 0.39254(15) 0.6756(3) 0.7231(3) 0.0804(14) Uani 1 1 d . . . . .
H9A H 0.426076 0.653200 0.752432 0.121 Uiso 1 1 calc R U . . .
H9B H 0.384306 0.726464 0.748520 0.121 Uiso 1 1 calc R U . . .
H9C H 0.389617 0.702984 0.678609 0.121 Uiso 1 1 calc R U . . .
N10 N 0.26176(9) 0.47320(16) 0.45014(12) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.35908(11) 0.5437(2) 0.50036(17) 0.0374(7) Uani 1 1 d . . . . .
C11 C 0.40945(11) 0.5716(2) 0.52252(18) 0.0418(8) Uani 1 1 d . . . . .
C12 C 0.43050(13) 0.6264(3) 0.4889(2) 0.0613(10) Uani 1 1 d . . . . .
H12 H 0.411463 0.655460 0.443771 0.074 Uiso 1 1 calc R U . . .
C13 C 0.48076(15) 0.6367(4) 0.5243(2) 0.0777(14) Uani 1 1 d . . . . .
H13 H 0.496543 0.674085 0.503006 0.093 Uiso 1 1 calc R U . . .
C14 C 0.50873(15) 0.5936(4) 0.5904(2) 0.0745(13) Uani 1 1 d . . . . .
H14 H 0.543058 0.602793 0.613252 0.089 Uiso 1 1 calc R U . . .
C15 C 0.48773(13) 0.5378(3) 0.6235(2) 0.0550(9) Uani 1 1 d . . . . .
H15 H 0.506902 0.507732 0.668149 0.066 Uiso 1 1 calc R U . . .
C16 C 0.43727(11) 0.5276(2) 0.58851(17) 0.0407(7) Uani 1 1 d . . . . .
C17 C 0.40342(11) 0.4743(2) 0.60530(16) 0.0364(7) Uani 1 1 d . . . . .
C18 C 0.38604(11) 0.3694(2) 0.67664(15) 0.0327(7) Uani 1 1 d . . . . .
C19 C 0.40121(11) 0.3117(2) 0.74067(15) 0.0352(7) Uani 1 1 d . . . . .
C20 C 0.44704(12) 0.2902(2) 0.79599(16) 0.0405(7) Uani 1 1 d . . . . .
H20 H 0.476001 0.314668 0.796474 0.049 Uiso 1 1 calc R U . . .
C21 C 0.44851(13) 0.2313(2) 0.85038(17) 0.0465(8) Uani 1 1 d . . . . .
H21 H 0.479171 0.214200 0.888566 0.056 Uiso 1 1 calc R U . . .
C22 C 0.40602(13) 0.1968(2) 0.85014(17) 0.0457(8) Uani 1 1 d . . . . .
H22 H 0.408343 0.157492 0.888572 0.055 Uiso 1 1 calc R U . . .
C23 C 0.36047(13) 0.2183(2) 0.79532(16) 0.0411(7) Uani 1 1 d . . . . .
H23 H 0.331506 0.194715 0.795304 0.049 Uiso 1 1 calc R U . . .
C24 C 0.35898(11) 0.2761(2) 0.74013(15) 0.0341(7) Uani 1 1 d . . . . .
C25 C 0.31849(11) 0.3097(2) 0.67376(15) 0.0326(7) Uani 1 1 d . . . . .
C26 C 0.23811(11) 0.30186(19) 0.58858(15) 0.0320(7) Uani 1 1 d . . . . .
C27 C 0.18938(11) 0.2617(2) 0.56195(15) 0.0329(7) Uani 1 1 d . . . . .
C28 C 0.16802(12) 0.1996(2) 0.59227(17) 0.0384(7) Uani 1 1 d . . . . .
H28 H 0.186057 0.175069 0.639133 0.046 Uiso 1 1 calc R U . . .
C29 C 0.11968(12) 0.1753(2) 0.55135(18) 0.0435(8) Uani 1 1 d . . . . .
H29 H 0.104104 0.133728 0.570765 0.052 Uiso 1 1 calc R U . . .
C30 C 0.09297(12) 0.2101(2) 0.48216(18) 0.0437(8) Uani 1 1 d . . . . .
H30 H 0.059692 0.191934 0.455718 0.052 Uiso 1 1 calc R U . . .
C31 C 0.11405(11) 0.2707(2) 0.45129(17) 0.0373(7) Uani 1 1 d . . . . .
H31 H 0.095925 0.294670 0.404300 0.045 Uiso 1 1 calc R U . . .
C32 C 0.16304(11) 0.29477(19) 0.49231(16) 0.0329(7) Uani 1 1 d . . . . .
C33 C 0.19643(11) 0.35449(19) 0.47757(15) 0.0313(6) Uani 1 1 d . . . . .
C34 C 0.21435(11) 0.44951(19) 0.40258(15) 0.0318(7) Uani 1 1 d . . . . .
C35 C 0.20143(11) 0.4934(2) 0.33402(15) 0.0341(7) Uani 1 1 d . . . . .
C36 C 0.15853(12) 0.4948(2) 0.27055(16) 0.0421(8) Uani 1 1 d . . . . .
H36 H 0.129703 0.464241 0.266566 0.050 Uiso 1 1 calc R U . . .
C37 C 0.15924(14) 0.5421(2) 0.21340(17) 0.0477(8) Uani 1 1 d . . . . .
H37 H 0.130287 0.544533 0.169571 0.057 Uiso 1 1 calc R U . . .
C38 C 0.20160(13) 0.5863(2) 0.21873(18) 0.0458(8) Uani 1 1 d . . . . .
H38 H 0.201198 0.616134 0.178006 0.055 Uiso 1 1 calc R U . . .
C39 C 0.24407(12) 0.5877(2) 0.28196(16) 0.0380(7) Uani 1 1 d . . . . .
H39 H 0.272733 0.618898 0.285880 0.046 Uiso 1 1 calc R U . . .
C40 C 0.24308(11) 0.5412(2) 0.33995(16) 0.0335(7) Uani 1 1 d . . . . .
C41 C 0.27990(11) 0.5286(2) 0.41294(16) 0.0332(7) Uani 1 1 d . . . . .
C42 C 0.4774(3) 0.0169(7) 0.5413(5) 0.130(2) Uani 1 1 d . U . . .
H42 H 0.461903 0.031655 0.569732 0.156 Uiso 1 1 calc R U . . .
C43 C 0.4656(3) 0.0703(5) 0.4804(5) 0.124(2) Uani 1 1 d . U . . .
H43 H 0.440397 0.118135 0.466732 0.149 Uiso 1 1 calc R U . . .
C44 C 0.4884(4) 0.0581(6) 0.4383(5) 0.143(3) Uani 1 1 d . U . . .
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'
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
N4 Co1 C1 96.93(10) . . ?
N4 Co1 N6 88.79(10) . . ?
N4 Co1 N8 167.59(10) . . ?
N4 Co1 N10 89.68(10) . . ?
N6 Co1 C1 97.13(10) . . ?
N6 Co1 N10 165.05(10) . . ?
N8 Co1 C1 95.49(10) . . ?
N8 Co1 N6 89.55(10) . . ?
N8 Co1 N10 88.76(10) . . ?
N10 Co1 C1 97.82(10) . . ?
C1 N1 C2 112.0(3) . . ?
C1 N1 C7 125.8(2) . . ?
C2 N1 C7 122.0(3) . . ?
N1 C1 Co1 127.5(2) . . ?
N2 C1 Co1 130.1(2) . . ?
N2 C1 N1 102.3(2) . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C4 125.8(2) . . ?
C3 N2 C4 122.3(3) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C10 N3 C41 121.5(3) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
C10 N4 Co1 125.8(2) . . ?
C10 N4 C17 106.4(2) . . ?
C17 N4 Co1 127.78(19) . . ?
N2 C4 H4 107.6 . . ?
N2 C4 C5 110.5(3) . . ?
N2 C4 C6 110.7(3) . . ?
C5 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C6 C4 C5 112.8(4) . . ?
C17 N5 C18 121.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C46 C46 C47 26.7(11) 2_655 . ?
C46 C46 C51 121.0(7) 2_655 2_655 ?
C47 C46 C46 121(2) 2_655 2_655 ?
C47 C46 C47 120.1(17) 2_655 . ?
C47 C46 C51 32.5(11) 2_655 2_655 ?
C51 C46 C47 104.7(10) 2_655 . ?
C46 C47 C46 32.0(13) 2_655 . ?
C46 C47 C48 124.0(16) 2_655 . ?
C46 C47 C51 119.0(18) 2_655 . ?
C48 C47 C46 99.5(10) . . ?
C51 C47 C46 119.3(15) . . ?
C51 C47 C48 46.3(11) . . ?
C49 C48 C47 95.3(12) 2_655 . ?
C49 C48 C47 115.1(13) . . ?
C49 C48 C49 69.0(14) . 2_655 ?
C51 C48 C47 41.5(10) . . ?
C51 C48 C49 69.2(14) . 2_655 ?
C51 C48 C49 127.7(17) . . ?
C48 C49 C48 101.8(14) . 2_655 ?
C48 C49 C49 53.1(11) 2_655 2_655 ?
C48 C49 C49 57.9(11) . 2_655 ?
C48 C49 C50 123.2(15) . . ?
C48 C49 C50 114.7(16) 2_655 . ?
C48 C49 C51 115.5(14) . 2_655 ?
C48 C49 C51 44.5(9) 2_655 2_655 ?
C50 C49 C49 113.9(12) . 2_655 ?
C50 C49 C51 121.1(16) . 2_655 ?
C51 C49 C49 92.7(13) 2_655 2_655 ?
C47 C51 C46 28.5(9) . 2_655 ?
C47 C51 C48 92.2(17) . . ?
C47 C51 C49 122.9(17) . 2_655 ?
C48 C51 C46 101.7(16) . 2_655 ?
C48 C51 C49 66.2(12) . 2_655 ?
C49 C51 C46 102.1(11) 2_655 2_655 ?
C18 N6 Co1 127.44(19) . . ?
C18 N6 C25 106.7(2) . . ?
C25 N6 Co1 125.8(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 N7 C26 121.2(2) . . ?
N1 C7 H7 107.3 . . ?
N1 C7 C8 110.0(3) . . ?
N1 C7 C9 111.1(3) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 113.6(3) . . ?
C26 N8 Co1 125.7(2) . . ?
C26 N8 C33 107.2(2) . . ?
C33 N8 Co1 127.04(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 N9 C34 121.1(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C34 N10 Co1 127.56(19) . . ?
C34 N10 C41 106.3(2) . . ?
C41 N10 Co1 126.17(19) . . ?
N3 C10 N4 128.2(3) . . ?
N3 C10 C11 121.5(3) . . ?
N4 C10 C11 110.1(3) . . ?
C12 C11 C10 131.3(3) . . ?
C12 C11 C16 122.0(3) . . ?
C16 C11 C10 106.7(3) . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.7(3) . . ?
C13 C12 H12 121.6 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.2(3) . . ?
C16 C15 H15 121.4 . . ?
C11 C16 C17 106.3(3) . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 C17 132.7(3) . . ?
N4 C17 C16 110.5(3) . . ?
N5 C17 N4 127.0(3) . . ?
N5 C17 C16 122.4(3) . . ?
N5 C18 N6 127.5(3) . . ?
N5 C18 C19 121.9(3) . . ?
N6 C18 C19 110.5(2) . . ?
C20 C19 C18 132.1(3) . . ?
C24 C19 C18 106.5(3) . . ?
C24 C19 C20 121.4(3) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 C19 117.0(3) . . ?
C21 C20 H20 121.5 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 C25 106.5(2) . . ?
C23 C24 C25 132.0(3) . . ?
N6 C25 C24 109.7(2) . . ?
N7 C25 N6 127.6(3) . . ?
N7 C25 C24 122.5(3) . . ?
N7 C26 N8 128.1(3) . . ?
N7 C26 C27 122.0(3) . . ?
N8 C26 C27 109.9(2) . . ?
C28 C27 C26 132.3(3) . . ?
C32 C27 C26 106.7(2) . . ?
C32 C27 C28 121.0(3) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(3) . . ?
C29 C28 H28 121.4 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.5 . . ?
C30 C31 C32 117.0(3) . . ?
C32 C31 H31 121.5 . . ?
C27 C32 C33 106.4(3) . . ?
C31 C32 C27 121.6(3) . . ?
C31 C32 C33 132.0(3) . . ?
N8 C33 C32 109.8(2) . . ?
N9 C33 N8 128.1(2) . . ?
N9 C33 C32 122.1(3) . . ?
N9 C34 N10 127.1(3) . . ?
N9 C34 C35 122.5(3) . . ?
N10 C34 C35 110.4(2) . . ?
C36 C35 C34 132.8(3) . . ?
C36 C35 C40 120.7(3) . . ?
C40 C35 C34 106.5(3) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 121.4 . . ?
C38 C39 C40 117.2(3) . . ?
C40 C39 H39 121.4 . . ?
C35 C40 C39 121.6(3) . . ?
C35 C40 C41 106.2(2) . . ?
C39 C40 C41 132.2(3) . . ?
N3 C41 N10 127.4(3) . . ?
N3 C41 C40 122.0(3) . . ?
N10 C41 C40 110.5(3) . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C44 121.0(8) . 5_656 ?
C44 C42 H42 119.5 5_656 . ?
C42 C43 H43 118.3 . . ?
C42 C43 C44 123.5(8) . . ?
C44 C43 H43 118.3 . . ?
C42 C44 C45 117.6(14) 5_656 . ?
C43 C44 C45 127.0(14) . . ?
C43 C44 C42 115.4(9) . 5_656 ?
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 C1 2.264(3) . ?
Co1 N4 1.924(2) . ?
Co1 N6 1.935(2) . ?
Co1 N8 1.925(2) . ?
Co1 N10 1.936(2) . ?
N1 C1 1.367(4) . ?
N1 C2 1.379(4) . ?
N1 C7 1.472(4) . ?
C1 N2 1.367(4) . ?
N2 C3 1.384(4) . ?
N2 C4 1.465(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.327(5) . ?
N3 C10 1.317(4) . ?
N3 C41 1.321(4) . ?
C3 H3 0.9500 . ?
N4 C10 1.382(4) . ?
N4 C17 1.390(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.511(5) . ?
C4 C6 1.509(5) . ?
N5 C17 1.324(4) . ?
N5 C18 1.332(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.52(2) . ?
C46 C46 1.09(3) 2_655 ?
C46 C47 0.925(15) 2_655 ?
C46 C47 1.76(2) . ?
C46 C51 1.70(2) 2_655 ?
C47 C48 1.57(2) . ?
C47 C51 1.042(17) . ?
C48 C49 1.40(2) . ?
C48 C49 1.49(2) 2_655 ?
C48 C51 1.139(18) . ?
C49 C49 1.64(3) 2_655 ?
C49 C50 1.49(2) . ?
C49 C51 1.52(2) 2_655 ?
N6 C18 1.377(4) . ?
N6 C25 1.380(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 C25 1.323(4) . ?
N7 C26 1.325(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.516(5) . ?
C7 C9 1.511(5) . ?
N8 C26 1.381(4) . ?
N8 C33 1.381(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C33 1.321(4) . ?
N9 C34 1.327(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C34 1.382(4) . ?
N10 C41 1.383(4) . ?
C10 C11 1.454(4) . ?
C11 C12 1.383(5) . ?
C11 C16 1.398(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 C17 1.445(4) . ?
C18 C19 1.448(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.463(4) . ?
C26 C27 1.449(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C32 C33 1.455(4) . ?
C34 C35 1.450(4) . ?
C35 C36 1.390(4) . ?
C35 C40 1.394(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(4) . ?
C40 C41 1.451(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(11) . ?
C42 C44 1.384(11) 5_656 ?
C43 H43 0.9500 . ?
C43 C44 1.380(11) . ?
