#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:12:19 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715047.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_7715047
loop_
_publ_author_name
'Al-Shewiki, Rasha K'
'Weheabby, Saddam'
'Uhlig, Nell'
'Korb, Marcus'
'Pester, Tom'
'Zahn, Stefan'
'Grecchi, S.'
'Mussini, P. R.'
'Rüffer, Tobias'
'Lang, Heinrich'
_publ_section_title
;
 Cobalt(III)-containing penta-dentate "helmet"-type phthalogens:
 synthesis, solid-state structures and their thermal and electrochemical
 characterization.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3836
_journal_page_last               3854
_journal_paper_doi               10.1039/d3dt03950a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H21 Cl Co N11, 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H42 Cl Co N14 O3'
_chemical_formula_weight         969.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9709(2)
_cell_length_b                   13.3223(1)
_cell_length_c                   13.1876(1)
_cell_measurement_reflns_used    15475
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.2860
_cell_measurement_theta_min      3.3290
_cell_volume                     4387.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32458
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         65.986
_diffrn_reflns_theta_min         3.540
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 2345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0661P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.732
_reflns_Friedel_fraction_max     0.732
_reflns_number_gt                6270
_reflns_number_total             6654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03950a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715044--7715048.cif.'
_cod_database_code               7715047
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
C1 C 0.92169(16) 0.0807(3) 0.4460(3) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.93614(15) 0.0647(3) 0.3382(3) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.93879(16) -0.0213(3) 0.2787(3) 0.0202(9) Uani 1 1 d . . . . .
H3 H 0.9310 -0.0843 0.3053 0.024 Uiso 1 1 calc R U . . .
C4 C 0.95355(17) -0.0091(3) 0.1775(3) 0.0243(9) Uani 1 1 d . . . . .
H4 H 0.9558 -0.0650 0.1355 0.029 Uiso 1 1 calc R U . . .
C4D C 0.7399(3) 0.8936(5) 0.7816(6) 0.076(2) Uani 1 1 d . . . . .
H4D H 0.7767 0.9044 0.7782 0.091 Uiso 1 1 calc R U . . .
C5 C 0.96497(17) 0.0857(3) 0.1384(3) 0.0274(10) Uani 1 1 d . . . . .
H5 H 0.9751 0.0915 0.0708 0.033 Uiso 1 1 calc R U . . .
C5D C 0.6587(3) 0.8510(6) 0.6965(8) 0.100(3) Uani 1 1 d . . . . .
H5D1 H 0.6427 0.8915 0.7485 0.151 Uiso 1 1 calc R U . . .
H5D2 H 0.6506 0.7816 0.7087 0.151 Uiso 1 1 calc R U . . .
H5D3 H 0.6447 0.8705 0.6316 0.151 Uiso 1 1 calc R U . . .
C6 C 0.96164(18) 0.1719(3) 0.1976(3) 0.0257(10) Uani 1 1 d . . . . .
H6 H 0.9690 0.2351 0.1710 0.031 Uiso 1 1 calc R U . . .
C6D C 0.7447(2) 0.8411(4) 0.6076(5) 0.0556(15) Uani 1 1 d . . . . .
H6D1 H 0.7529 0.7707 0.6069 0.083 Uiso 1 1 calc R U . . .
H6D2 H 0.7773 0.8791 0.6075 0.083 Uiso 1 1 calc R U . . .
H6D3 H 0.7241 0.8577 0.5485 0.083 Uiso 1 1 calc R U . . .
C7 C 0.94681(16) 0.1591(3) 0.2977(3) 0.0198(8) Uani 1 1 d . . . . .
C7D C 0.75340(19) 1.0894(4) 0.9878(4) 0.0363(11) Uani 1 1 d . . . . .
H7D H 0.7241 1.0797 0.9454 0.044 Uiso 1 1 calc R U . . .
C8 C 0.93846(18) 0.2324(3) 0.3789(3) 0.0184(8) Uani 1 1 d . . . . .
C8D C 0.7991(2) 1.1541(5) 0.8402(4) 0.0602(17) Uani 1 1 d . . . . .
H8D1 H 0.7636 1.1550 0.8125 0.090 Uiso 1 1 calc R U . . .
H8D2 H 0.8203 1.1053 0.8047 0.090 Uiso 1 1 calc R U . . .
H8D3 H 0.8151 1.2192 0.8328 0.090 Uiso 1 1 calc R U . . .
C9 C 0.92487(15) 0.3927(3) 0.4375(3) 0.0166(8) Uani 1 1 d . . . . .
C9D C 0.8453(2) 1.1391(5) 1.0041(5) 0.0543(15) Uani 1 1 d . . . . .
H9D1 H 0.8719 1.0936 0.9786 0.082 Uiso 1 1 calc R U . . .
H9D2 H 0.8384 1.1245 1.0742 0.082 Uiso 1 1 calc R U . . .
H9D3 H 0.8581 1.2068 0.9979 0.082 Uiso 1 1 calc R U . . .
C10 C 0.91165(16) 0.4991(3) 0.4178(3) 0.0196(8) Uani 1 1 d . . . . .
C11 C 0.92046(16) 0.5600(3) 0.3346(3) 0.0235(9) Uani 1 1 d . . . . .
H11 H 0.9361 0.5350 0.2758 0.028 Uiso 1 1 calc R U . . .
C12 C 0.90502(18) 0.6601(3) 0.3420(4) 0.0278(10) Uani 1 1 d . . . . .
H12 H 0.9097 0.7027 0.2869 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8825(2) 0.6974(3) 0.4318(3) 0.0311(11) Uani 1 1 d . . . . .
H13 H 0.8734 0.7650 0.4360 0.037 Uiso 1 1 calc R U . . .
C14 C 0.87344(17) 0.6350(3) 0.5147(3) 0.0252(9) Uani 1 1 d . . . . .
H14 H 0.8579 0.6594 0.5739 0.030 Uiso 1 1 calc R U . . .
C15 C 0.88836(16) 0.5355(3) 0.5061(3) 0.0198(8) Uani 1 1 d . . . . .
C16 C 0.88529(15) 0.4500(2) 0.5827(3) 0.0178(8) Uani 1 1 d . . . . .
C17 C 0.92020(15) 0.4092(3) 0.7427(3) 0.0161(8) Uani 1 1 d . . . . .
C18 C 0.93907(15) 0.4278(3) 0.8478(3) 0.0171(8) Uani 1 1 d . . . . .
C19 C 0.94325(16) 0.5140(3) 0.9057(3) 0.0195(8) Uani 1 1 d . . . . .
H19 H 0.9335 0.5763 0.8798 0.023 Uiso 1 1 calc R U . . .
C20 C 0.96257(17) 0.5037(3) 1.0039(3) 0.0240(9) Uani 1 1 d . . . . .
H20 H 0.9649 0.5602 1.0451 0.029 Uiso 1 1 calc R U . . .
C21 C 0.97857(18) 0.4108(3) 1.0425(3) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.9922 0.4067 1.1080 0.032 Uiso 1 1 calc R U . . .
C22 C 0.97435(18) 0.3245(3) 0.9838(3) 0.0238(9) Uani 1 1 d . . . . .
H22 H 0.9848 0.2622 1.0089 0.029 Uiso 1 1 calc R U . . .
C23 C 0.95394(16) 0.3347(3) 0.8868(3) 0.0183(8) Uani 1 1 d . . . . .
C24 C 0.94256(17) 0.2590(3) 0.8081(3) 0.0153(8) Uani 1 1 d . . . . .
C25 C 0.93111(15) 0.0981(3) 0.7511(3) 0.0158(8) Uani 1 1 d . . . . .
C26 C 0.92006(15) -0.0093(3) 0.7710(3) 0.0187(8) Uani 1 1 d . . . . .
C27 C 0.92960(16) -0.0698(3) 0.8547(3) 0.0224(9) Uani 1 1 d . . . . .
H27 H 0.9437 -0.0429 0.9141 0.027 Uiso 1 1 calc R U . . .
C28 C 0.91765(17) -0.1707(3) 0.8479(4) 0.0261(9) Uani 1 1 d . . . . .
H28 H 0.9239 -0.2128 0.9029 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8963(2) -0.2097(3) 0.7585(4) 0.0324(11) Uani 1 1 d . . . . .
H29 H 0.8892 -0.2781 0.7540 0.039 Uiso 1 1 calc R U . . .
C30 C 0.88541(19) -0.1482(3) 0.6759(4) 0.0290(10) Uani 1 1 d . . . . .
H30 H 0.8706 -0.1745 0.6169 0.035 Uiso 1 1 calc R U . . .
C31 C 0.89700(16) -0.0479(3) 0.6835(3) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.89002(15) 0.0367(2) 0.6076(3) 0.0183(8) Uani 1 1 d . . . . .
C33 C 0.81309(15) 0.3203(3) 0.5931(3) 0.0178(7) Uani 1 1 d . . . . .
C34 C 0.75664(16) 0.2860(3) 0.5916(3) 0.0222(8) Uani 1 1 d . . . . .
C35 C 0.70852(16) 0.3366(3) 0.5906(4) 0.0294(9) Uani 1 1 d . . . . .
H41 H 0.7071 0.4064 0.5910 0.035 Uiso 1 1 calc R U . . .
C36 C 0.66199(17) 0.2787(4) 0.5890(4) 0.0349(11) Uani 1 1 d . . . . .
H42 H 0.6288 0.3105 0.5886 0.042 Uiso 1 1 calc R U . . .
C37 C 0.66412(17) 0.1748(3) 0.5880(4) 0.0347(10) Uani 1 1 d . . . . .
H43 H 0.6323 0.1384 0.5868 0.042 Uiso 1 1 calc R U . . .
C38 C 0.71227(16) 0.1238(3) 0.5887(4) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.7136 0.0540 0.5878 0.034 Uiso 1 1 calc R U . . .
C39 C 0.75891(16) 0.1815(3) 0.5909(3) 0.0221(8) Uani 1 1 d . . . . .
C40 C 0.81593(15) 0.1512(3) 0.5946(3) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.92327(13) 0.1837(2) 0.4642(2) 0.0150(7) Uani 1 1 d . . . . .
N2 N 0.94239(13) 0.3303(2) 0.3629(3) 0.0189(7) Uani 1 1 d . . . . .
N2D N 0.7143(2) 0.8647(3) 0.6975(4) 0.0512(13) Uani 1 1 d . . . . .
N3 N 0.91507(12) 0.3698(2) 0.5316(2) 0.0154(7) Uani 1 1 d . . . . .
N3D N 0.79669(16) 1.1280(3) 0.9466(3) 0.0330(9) Uani 1 1 d . . . . .
N4 N 0.90457(13) 0.4791(2) 0.6823(3) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.92336(12) 0.3063(2) 0.7244(3) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.94876(12) 0.1618(2) 0.8240(2) 0.0164(7) Uani 1 1 d . . . . .
N7 N 0.91943(12) 0.1194(2) 0.6579(2) 0.0149(7) Uani 1 1 d . . . . .
N8 N 0.90893(13) 0.0092(2) 0.5072(3) 0.0182(7) Uani 1 1 d . . . . .
N9 N 0.82859(12) 0.4150(2) 0.5911(3) 0.0193(7) Uani 1 1 d D . . . .
N10 N 0.84577(11) 0.2410(2) 0.5956(3) 0.0168(6) Uani 1 1 d . . . . .
N11 N 0.83211(12) 0.0603(2) 0.5982(3) 0.0193(7) Uani 1 1 d . . . . .
C1D C 0.7973(7) 0.4784(15) 0.8376(11) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H1D H 0.8231 0.5273 0.8255 0.075 Uiso 0.505(11) 1 calc R U P A 1
C2D C 0.7253(6) 0.6051(11) 0.8249(10) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H2D1 H 0.6869 0.6037 0.8229 0.094 Uiso 0.505(11) 1 calc R U P A 1
H2D2 H 0.7388 0.6289 0.7611 0.094 Uiso 0.505(11) 1 calc R U P A 1
H2D3 H 0.7369 0.6492 0.8781 0.094 Uiso 0.505(11) 1 calc R U P A 1
C3D C 0.7066(5) 0.4231(11) 0.8643(11) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H3D1 H 0.6710 0.4493 0.8564 0.094 Uiso 0.505(11) 1 calc R U P A 1
H3D2 H 0.7111 0.3988 0.9323 0.094 Uiso 0.505(11) 1 calc R U P A 1
H3D3 H 0.7120 0.3690 0.8173 0.094 Uiso 0.505(11) 1 calc R U P A 1
O1D O 0.8107(5) 0.3860(10) 0.8482(8) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
N1D N 0.7458(5) 0.5032(11) 0.8442(16) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
C1D' C 0.8006(7) 0.4873(15) 0.8637(11) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H1D' H 0.8294 0.5316 0.8652 0.075 Uiso 0.495(11) 1 calc R U P A 2
C2D' C 0.7530(6) 0.6355(10) 0.8203(10) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H2D4 H 0.7171 0.6586 0.8089 0.094 Uiso 0.495(11) 1 calc R U P A 2
H2D5 H 0.7745 0.6499 0.7618 0.094 Uiso 0.495(11) 1 calc R U P A 2
H2D6 H 0.7677 0.6692 0.8783 0.094 Uiso 0.495(11) 1 calc R U P A 2
C3D' C 0.7065(5) 0.4662(12) 0.8359(11) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H3D4 H 0.6753 0.5064 0.8238 0.094 Uiso 0.495(11) 1 calc R U P A 2
H3D5 H 0.7029 0.4322 0.8998 0.094 Uiso 0.495(11) 1 calc R U P A 2
H3D6 H 0.7103 0.4176 0.7827 0.094 Uiso 0.495(11) 1 calc R U P A 2
O1D' O 0.8113(5) 0.3982(11) 0.8854(8) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
N1D' N 0.7525(5) 0.5286(11) 0.8382(15) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
O2D O 0.7169(3) 0.9067(5) 0.8644(4) 0.112(2) Uani 1 1 d . . . . .
O3D O 0.74800(13) 1.0649(2) 1.0771(2) 0.0330(7) Uani 1 1 d . . . . .
Cl1 Cl 1.01321(3) 0.25041(5) 0.59311(10) 0.01750(18) Uani 1 1 d . . . . .
Co1 Co 0.92139(2) 0.24503(4) 0.59469(6) 0.01297(15) Uani 1 1 d . . . . .
H1N H 0.8044(14) 0.463(2) 0.594(3) 0.025(11) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Cl Cl 0.3639 0.7018 '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'
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
N8 C1 N1 128.8(4) . . ?
N8 C1 C2 123.7(3) . . ?
N1 C1 C2 107.5(3) . . ?
C3 C2 C7 121.2(4) . . ?
C3 C2 C1 132.2(4) . . ?
C7 C2 C1 106.6(3) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
O2D C4D N2D 123.1(8) . . ?
O2D C4D H4D 118.5 . . ?
N2D C4D H4D 118.5 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2D C5D H5D1 109.5 . . ?
N2D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
N2D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
N2D C6D H6D1 109.5 . . ?
N2D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N2D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 C8 130.9(4) . . ?
C2 C7 C8 107.1(4) . . ?
O3D C7D N3D 126.1(5) . . ?
O3D C7D H7D 116.9 . . ?
N3D C7D H7D 116.9 . . ?
N2 C8 N1 128.7(4) . . ?
N2 C8 C7 122.0(4) . . ?
N1 C8 C7 109.1(3) . . ?
N3D C8D H8D1 109.5 . . ?
N3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
N3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
N3 C9 N2 127.3(3) . . ?
N3 C9 C10 110.5(3) . . ?
N2 C9 C10 122.1(4) . . ?
N3D C9D H9D1 109.5 . . ?
N3D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
N3D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C11 C10 C15 121.9(3) . . ?
C11 C10 C9 131.8(4) . . ?
C15 C10 C9 106.3(3) . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 C16 130.5(4) . . ?
C10 C15 C16 108.4(3) . . ?
N4 C16 N3 116.3(3) . . ?
N4 C16 N9 109.2(3) . . ?
N3 C16 N9 106.7(3) . . ?
N4 C16 C15 112.5(3) . . ?
N3 C16 C15 102.4(3) . . ?
N9 C16 C15 109.3(3) . . ?
N4 C17 N5 128.5(4) . . ?
N4 C17 C18 123.6(3) . . ?
N5 C17 C18 107.9(3) . . ?
C19 C18 C23 121.1(4) . . ?
C19 C18 C17 132.7(4) . . ?
C23 C18 C17 106.2(3) . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 C24 130.9(3) . . ?
C18 C23 C24 107.3(3) . . ?
N6 C24 N5 128.7(4) . . ?
N6 C24 C23 122.4(4) . . ?
N5 C24 C23 108.8(3) . . ?
N7 C25 N6 127.5(3) . . ?
N7 C25 C26 109.8(3) . . ?
N6 C25 C26 122.6(4) . . ?
C27 C26 C31 121.2(3) . . ?
C27 C26 C25 132.1(4) . . ?
C31 C26 C25 106.7(4) . . ?
C28 C27 C26 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 C32 130.7(4) . . ?
C26 C31 C32 108.7(3) . . ?
N8 C32 N7 115.8(3) . . ?
N8 C32 N11 107.1(3) . . ?
N7 C32 N11 111.3(3) . . ?
N8 C32 C31 112.1(3) . . ?
N7 C32 C31 101.5(3) . . ?
N11 C32 C31 108.9(3) . . ?
N9 C33 N10 125.3(3) . . ?
N9 C33 C34 125.0(3) . . ?
N10 C33 C34 109.7(3) . . ?
C35 C34 C39 121.6(4) . . ?
C35 C34 C33 132.8(4) . . ?
C39 C34 C33 105.6(3) . . ?
C34 C35 C36 117.1(4) . . ?
C34 C35 H41 121.4 . . ?
C36 C35 H41 121.4 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H42 119.3 . . ?
C35 C36 H42 119.3 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H43 119.2 . . ?
C36 C37 H43 119.2 . . ?
C37 C38 C39 117.1(4) . . ?
C37 C38 H44 121.5 . . ?
C39 C38 H44 121.5 . . ?
C34 C39 C38 121.1(4) . . ?
C34 C39 C40 108.1(3) . . ?
C38 C39 C40 130.8(4) . . ?
N11 C40 N10 129.6(3) . . ?
N11 C40 C39 124.3(3) . . ?
N10 C40 C39 106.1(3) . . ?
C8 N1 C1 109.7(3) . . ?
C8 N1 Co1 123.5(2) . . ?
C1 N1 Co1 125.3(3) . . ?
C8 N2 C9 117.6(4) . . ?
C4D N2D C5D 121.3(6) . . ?
C4D N2D C6D 119.5(5) . . ?
C5D N2D C6D 119.1(6) . . ?
C9 N3 C16 111.2(3) . . ?
C9 N3 Co1 128.2(3) . . ?
C16 N3 Co1 119.2(3) . . ?
C7D N3D C9D 121.1(4) . . ?
C7D N3D C8D 122.0(5) . . ?
C9D N3D C8D 116.8(4) . . ?
C17 N4 C16 117.9(3) . . ?
C24 N5 C17 109.6(3) . . ?
C24 N5 Co1 122.8(2) . . ?
C17 N5 Co1 125.3(3) . . ?
C24 N6 C25 117.6(3) . . ?
C25 N7 C32 112.0(3) . . ?
C25 N7 Co1 127.8(3) . . ?
C32 N7 Co1 118.6(2) . . ?
C1 N8 C32 117.7(3) . . ?
C33 N9 C16 125.3(3) . . ?
C33 N9 H1N 119(3) . . ?
C16 N9 H1N 115(3) . . ?
C33 N10 C40 110.4(3) . . ?
C33 N10 Co1 126.0(2) . . ?
C40 N10 Co1 123.6(2) . . ?
C40 N11 C32 120.8(3) . . ?
O1D C1D N1D 118.9(16) . . ?
O1D C1D H1D 120.5 . . ?
N1D C1D H1D 120.5 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C1D N1D C2D 123.6(13) . . ?
C1D N1D C3D 118.4(13) . . ?
C2D N1D C3D 117.8(12) . . ?
O1D' C1D' N1D' 129.0(17) . . ?
O1D' C1D' H1D' 115.5 . . ?
N1D' C1D' H1D' 115.5 . . ?
N1D' C2D' H2D4 109.5 . . ?
N1D' C2D' H2D5 109.5 . . ?
H2D4 C2D' H2D5 109.5 . . ?
N1D' C2D' H2D6 109.5 . . ?
H2D4 C2D' H2D6 109.5 . . ?
H2D5 C2D' H2D6 109.5 . . ?
N1D' C3D' H3D4 109.5 . . ?
N1D' C3D' H3D5 109.5 . . ?
H3D4 C3D' H3D5 109.5 . . ?
N1D' C3D' H3D6 109.5 . . ?
H3D4 C3D' H3D6 109.5 . . ?
H3D5 C3D' H3D6 109.5 . . ?
C1D' N1D' C3D' 118.8(14) . . ?
C1D' N1D' C2D' 115.5(13) . . ?
C3D' N1D' C2D' 125.6(13) . . ?
N3 Co1 N7 173.65(12) . . ?
N3 Co1 N10 86.78(13) . . ?
N7 Co1 N10 86.87(13) . . ?
N3 Co1 N5 91.22(13) . . ?
N7 Co1 N5 89.08(14) . . ?
N10 Co1 N5 91.85(16) . . ?
N3 Co1 N1 88.92(14) . . ?
N7 Co1 N1 91.11(13) . . ?
N10 Co1 N1 91.05(16) . . ?
N5 Co1 N1 177.10(12) . . ?
N3 Co1 Cl1 93.02(10) . . ?
N7 Co1 Cl1 93.33(9) . . ?
N10 Co1 Cl1 179.79(13) . . ?
N5 Co1 Cl1 88.22(10) . . ?
N1 Co1 Cl1 88.88(10) . . ?
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
C1 N8 1.289(5) . ?
C1 N1 1.394(5) . ?
C1 C2 1.481(6) . ?
C2 C3 1.390(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C4D O2D 1.248(9) . ?
C4D N2D 1.338(8) . ?
C4D H4D 0.9300 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C5D N2D 1.400(8) . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C6D N2D 1.442(7) . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7 C8 1.465(5) . ?
C7D O3D 1.228(5) . ?
C7D N3D 1.314(6) . ?
C7D H7D 0.9300 . ?
C8 N2 1.324(5) . ?
C8 N1 1.353(5) . ?
C8D N3D 1.447(6) . ?
C8D H8D1 0.9600 . ?
C8D H8D2 0.9600 . ?
C8D H8D3 0.9600 . ?
C9 N3 1.301(5) . ?
C9 N2 1.360(5) . ?
C9 C10 1.478(5) . ?
C9D N3D 1.439(6) . ?
C9D H9D1 0.9600 . ?
C9D H9D2 0.9600 . ?
C9D H9D3 0.9600 . ?
C10 C11 1.382(6) . ?
C10 C15 1.389(6) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.523(5) . ?
C16 N4 1.453(5) . ?
C16 N3 1.466(5) . ?
C16 N9 1.495(5) . ?
C17 N4 1.286(5) . ?
C17 N5 1.393(5) . ?
C17 C18 1.485(6) . ?
C18 C19 1.382(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.475(5) . ?
C24 N6 1.320(5) . ?
C24 N5 1.358(5) . ?
C25 N7 1.294(5) . ?
C25 N6 1.356(5) . ?
C25 C26 1.481(5) . ?
C26 C27 1.387(6) . ?
C26 C31 1.389(6) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(5) . ?
C32 N8 1.452(5) . ?
C32 N7 1.481(4) . ?
C32 N11 1.485(5) . ?
C33 N9 1.319(5) . ?
C33 N10 1.336(4) . ?
C33 C34 1.482(5) . ?
C34 C35 1.378(6) . ?
C34 C39 1.394(5) . ?
C35 C36 1.395(6) . ?
C35 H41 0.9300 . ?
C36 C37 1.385(7) . ?
C36 H42 0.9300 . ?
C37 C38 1.381(6) . ?
C37 H43 0.9300 . ?
C38 C39 1.396(5) . ?
C38 H44 0.9300 . ?
C39 C40 1.481(5) . ?
C40 N11 1.278(5) . ?
C40 N10 1.409(4) . ?
N1 Co1 1.906(3) . ?
N3 Co1 1.865(3) . ?
N5 Co1 1.896(3) . ?
N7 Co1 1.871(3) . ?
N9 H1N 0.88(2) . ?
N10 Co1 1.889(3) . ?
C1D O1D 1.284(16) . ?
C1D N1D 1.328(17) . ?
C1D H1D 0.9300 . ?
C2D N1D 1.474(16) . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
C3D N1D 1.473(15) . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?
C1D' O1D' 1.250(15) . ?
C1D' N1D' 1.362(16) . ?
C1D' H1D' 0.9300 . ?
C2D' N1D' 1.443(15) . ?
C2D' H2D4 0.9600 . ?
C2D' H2D5 0.9600 . ?
C2D' H2D6 0.9600 . ?
C3D' N1D' 1.418(16) . ?
C3D' H3D4 0.9600 . ?
C3D' H3D5 0.9600 . ?
C3D' H3D6 0.9600 . ?
Cl1 Co1 2.2942(9) . ?
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
N8 C1 C2 C3 1.3(7) . . . . ?
N1 C1 C2 C3 -177.0(4) . . . . ?
N8 C1 C2 C7 179.6(4) . . . . ?
N1 C1 C2 C7 1.2(4) . . . . ?
C7 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C3 C2 C7 C6 -1.5(6) . . . . ?
C1 C2 C7 C6 -180.0(4) . . . . ?
C3 C2 C7 C8 177.8(4) . . . . ?
C1 C2 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 N2 3.2(8) . . . . ?
C2 C7 C8 N2 -176.0(4) . . . . ?
C6 C7 C8 N1 179.0(4) . . . . ?
C2 C7 C8 N1 -0.2(5) . . . . ?
N3 C9 C10 C11 171.9(4) . . . . ?
N2 C9 C10 C11 -10.8(7) . . . . ?
N3 C9 C10 C15 -5.4(4) . . . . ?
N2 C9 C10 C15 171.9(4) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 -177.0(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C13 C14 C15 C16 178.2(4) . . . . ?
C11 C10 C15 C14 -0.7(6) . . . . ?
C9 C10 C15 C14 177.0(4) . . . . ?
C11 C10 C15 C16 -179.1(4) . . . . ?
C9 C10 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 N4 -45.8(6) . . . . ?
C10 C15 C16 N4 132.5(3) . . . . ?
C14 C15 C16 N3 -171.4(4) . . . . ?
C10 C15 C16 N3 6.9(4) . . . . ?
C14 C15 C16 N9 75.8(5) . . . . ?
C10 C15 C16 N9 -105.9(4) . . . . ?
N4 C17 C18 C19 2.2(7) . . . . ?
N5 C17 C18 C19 -178.3(4) . . . . ?
N4 C17 C18 C23 -178.1(4) . . . . ?
N5 C17 C18 C23 1.4(4) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C19 C20 179.4(4) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C21 C22 C23 C24 -177.4(4) . . . . ?
C19 C18 C23 C22 -1.2(6) . . . . ?
C17 C18 C23 C22 179.1(4) . . . . ?
C19 C18 C23 C24 177.7(4) . . . . ?
C17 C18 C23 C24 -2.0(4) . . . . ?
C22 C23 C24 N6 3.6(7) . . . . ?
C18 C23 C24 N6 -175.2(4) . . . . ?
C22 C23 C24 N5 -179.2(4) . . . . ?
C18 C23 C24 N5 2.0(5) . . . . ?
N7 C25 C26 C27 174.1(4) . . . . ?
N6 C25 C26 C27 -8.3(7) . . . . ?
N7 C25 C26 C31 -4.4(4) . . . . ?
N6 C25 C26 C31 173.2(4) . . . . ?
C31 C26 C27 C28 2.6(6) . . . . ?
C25 C26 C27 C28 -175.8(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C28 C29 C30 C31 1.1(8) . . . . ?
C29 C30 C31 C26 1.2(7) . . . . ?
C29 C30 C31 C32 179.8(4) . . . . ?
C27 C26 C31 C30 -3.1(6) . . . . ?
C25 C26 C31 C30 175.6(4) . . . . ?
C27 C26 C31 C32 178.1(4) . . . . ?
C25 C26 C31 C32 -3.2(4) . . . . ?
C30 C31 C32 N8 -45.9(6) . . . . ?
C26 C31 C32 N8 132.8(3) . . . . ?
C30 C31 C32 N7 -170.1(4) . . . . ?
C26 C31 C32 N7 8.6(4) . . . . ?
C30 C31 C32 N11 72.4(6) . . . . ?
C26 C31 C32 N11 -108.9(4) . . . . ?
N9 C33 C34 C35 -2.0(8) . . . . ?
N10 C33 C34 C35 178.8(5) . . . . ?
N9 C33 C34 C39 177.9(4) . . . . ?
N10 C33 C34 C39 -1.4(5) . . . . ?
C39 C34 C35 C36 0.0(7) . . . . ?
C33 C34 C35 C36 179.9(4) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C35 C34 C39 C38 0.3(6) . . . . ?
C33 C34 C39 C38 -179.6(4) . . . . ?
C35 C34 C39 C40 -178.7(4) . . . . ?
C33 C34 C39 C40 1.4(4) . . . . ?
C37 C38 C39 C34 -0.4(7) . . . . ?
C37 C38 C39 C40 178.4(4) . . . . ?
C34 C39 C40 N11 177.7(4) . . . . ?
C38 C39 C40 N11 -1.2(8) . . . . ?
C34 C39 C40 N10 -1.0(5) . . . . ?
C38 C39 C40 N10 -179.9(5) . . . . ?
N2 C8 N1 C1 176.4(4) . . . . ?
C7 C8 N1 C1 1.0(5) . . . . ?
N2 C8 N1 Co1 -17.1(6) . . . . ?
C7 C8 N1 Co1 167.5(3) . . . . ?
N8 C1 N1 C8 -179.6(4) . . . . ?
C2 C1 N1 C8 -1.4(4) . . . . ?
N8 C1 N1 Co1 14.2(6) . . . . ?
C2 C1 N1 Co1 -167.6(2) . . . . ?
N1 C8 N2 C9 -6.3(7) . . . . ?
C7 C8 N2 C9 168.6(4) . . . . ?
N3 C9 N2 C8 16.0(6) . . . . ?
C10 C9 N2 C8 -160.8(4) . . . . ?
O2D C4D N2D C5D 2.6(11) . . . . ?
O2D C4D N2D C6D -173.5(6) . . . . ?
N2 C9 N3 C16 -166.8(4) . . . . ?
C10 C9 N3 C16 10.3(4) . . . . ?
N2 C9 N3 Co1 -0.3(6) . . . . ?
C10 C9 N3 Co1 176.8(3) . . . . ?
N4 C16 N3 C9 -133.7(3) . . . . ?
N9 C16 N3 C9 104.2(4) . . . . ?
C15 C16 N3 C9 -10.6(4) . . . . ?
N4 C16 N3 Co1 58.5(4) . . . . ?
N9 C16 N3 Co1 -63.6(4) . . . . ?
C15 C16 N3 Co1 -178.4(2) . . . . ?
O3D C7D N3D C9D 4.6(8) . . . . ?
O3D C7D N3D C8D 179.8(5) . . . . ?
N5 C17 N4 C16 2.8(6) . . . . ?
C18 C17 N4 C16 -177.8(3) . . . . ?
N3 C16 N4 C17 -40.3(5) . . . . ?
N9 C16 N4 C17 80.4(4) . . . . ?
C15 C16 N4 C17 -158.0(3) . . . . ?
N6 C24 N5 C17 175.9(4) . . . . ?
C23 C24 N5 C17 -1.1(4) . . . . ?
N6 C24 N5 Co1 -20.3(6) . . . . ?
C23 C24 N5 Co1 162.7(3) . . . . ?
N4 C17 N5 C24 179.3(4) . . . . ?
C18 C17 N5 C24 -0.2(4) . . . . ?
N4 C17 N5 Co1 16.0(6) . . . . ?
C18 C17 N5 Co1 -163.5(2) . . . . ?
N5 C24 N6 C25 -4.4(6) . . . . ?
C23 C24 N6 C25 172.2(4) . . . . ?
N7 C25 N6 C24 16.6(6) . . . . ?
C26 C25 N6 C24 -160.6(4) . . . . ?
N6 C25 N7 C32 -167.0(4) . . . . ?
C26 C25 N7 C32 10.5(4) . . . . ?
N6 C25 N7 Co1 -1.8(6) . . . . ?
C26 C25 N7 Co1 175.7(2) . . . . ?
N8 C32 N7 C25 -133.4(3) . . . . ?
N11 C32 N7 C25 104.0(4) . . . . ?
C31 C32 N7 C25 -11.7(4) . . . . ?
N8 C32 N7 Co1 59.9(4) . . . . ?
N11 C32 N7 Co1 -62.7(4) . . . . ?
C31 C32 N7 Co1 -178.5(2) . . . . ?
N1 C1 N8 C32 4.5(6) . . . . ?
C2 C1 N8 C32 -173.4(3) . . . . ?
N7 C32 N8 C1 -41.9(5) . . . . ?
N11 C32 N8 C1 82.9(4) . . . . ?
C31 C32 N8 C1 -157.7(3) . . . . ?
N10 C33 N9 C16 5.3(7) . . . . ?
C34 C33 N9 C16 -173.8(4) . . . . ?
N4 C16 N9 C33 -100.7(4) . . . . ?
N3 C16 N9 C33 25.7(6) . . . . ?
C15 C16 N9 C33 135.7(4) . . . . ?
N9 C33 N10 C40 -178.5(4) . . . . ?
C34 C33 N10 C40 0.8(6) . . . . ?
N9 C33 N10 Co1 -1.1(7) . . . . ?
C34 C33 N10 Co1 178.2(3) . . . . ?
N11 C40 N10 C33 -178.5(4) . . . . ?
C39 C40 N10 C33 0.1(5) . . . . ?
N11 C40 N10 Co1 4.1(7) . . . . ?
C39 C40 N10 Co1 -177.4(3) . . . . ?
N10 C40 N11 C32 1.8(8) . . . . ?
C39 C40 N11 C32 -176.6(4) . . . . ?
N8 C32 N11 C40 -101.1(4) . . . . ?
N7 C32 N11 C40 26.4(6) . . . . ?
C31 C32 N11 C40 137.5(4) . . . . ?
O1D C1D N1D C2D -174.7(14) . . . . ?
O1D C1D N1D C3D 0(2) . . . . ?
O1D' C1D' N1D' C3D' 1(3) . . . . ?
O1D' C1D' N1D' C2D' 178.2(13) . . . . ?
C9 N3 Co1 N10 -107.5(3) . . . . ?
C16 N3 Co1 N10 58.0(3) . . . . ?
C9 N3 Co1 N5 160.7(3) . . . . ?
C16 N3 Co1 N5 -33.8(3) . . . . ?
C9 N3 Co1 N1 -16.4(3) . . . . ?
C16 N3 Co1 N1 149.1(3) . . . . ?
C9 N3 Co1 Cl1 72.5(3) . . . . ?
C16 N3 Co1 Cl1 -122.1(3) . . . . ?
C25 N7 Co1 N10 -108.2(3) . . . . ?
C32 N7 Co1 N10 56.2(3) . . . . ?
C25 N7 Co1 N5 -16.3(3) . . . . ?
C32 N7 Co1 N5 148.1(3) . . . . ?
C25 N7 Co1 N1 160.8(3) . . . . ?
C32 N7 Co1 N1 -34.8(3) . . . . ?
C25 N7 Co1 Cl1 71.9(3) . . . . ?
C32 N7 Co1 Cl1 -123.8(3) . . . . ?
C33 N10 Co1 N3 -24.5(4) . . . . ?
C40 N10 Co1 N3 152.5(4) . . . . ?
C33 N10 Co1 N7 155.5(4) . . . . ?
C40 N10 Co1 N7 -27.4(4) . . . . ?
C33 N10 Co1 N5 66.6(4) . . . . ?
C40 N10 Co1 N5 -116.4(4) . . . . ?
C33 N10 Co1 N1 -113.4(4) . . . . ?
C40 N10 Co1 N1 63.7(4) . . . . ?
C24 N5 Co1 N3 -161.0(3) . . . . ?
C17 N5 Co1 N3 0.2(3) . . . . ?
C24 N5 Co1 N7 25.3(3) . . . . ?
C17 N5 Co1 N7 -173.5(3) . . . . ?
C24 N5 Co1 N10 112.2(3) . . . . ?
C17 N5 Co1 N10 -86.6(3) . . . . ?
C24 N5 Co1 Cl1 -68.0(3) . . . . ?
C17 N5 Co1 Cl1 93.2(3) . . . . ?
