#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:15:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179319 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/16/4321668.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_4321668
loop_
_publ_author_name
'Paul G. Jene'
'James A. Ibers'
_publ_section_title
;
 Syntheses and Structural Characterization of the (OCnOPor) Capped
 Porphyrins: Co(OC2OPor).CH2Cl2, Co(OC2OPor)(NO)out.0.46CHCl3,
 Co(OC3OPor).CHCl3, and Co(OC3OPor)(MeIm).3C7H8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5796
_journal_page_last               5802
_journal_paper_doi               10.1021/ic0006753
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C62 H50 Co N4 O8'
_chemical_formula_sum            'C63 H51 Cl3 Co N4 O8'
_chemical_formula_weight         1157.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.508(3)
_cell_angle_beta                 100.678(3)
_cell_angle_gamma                93.509(4)
_cell_formula_units_Z            2
_cell_length_a                   13.484(3)
_cell_length_b                   14.404(3)
_cell_length_c                   14.570(3)
_cell_measurement_reflns_used    827
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      44.653
_cell_measurement_theta_min      4.519
_cell_volume                     2661.2(10)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus version 6.02a (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL 5.101 (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL 5.101 (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26260
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'recatangular block'
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
w = 1/[σ²(Fo²)+(0.04Fo²)²] 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                4976
_reflns_number_total             9756
_reflns_threshold_expression     'I > 2sigma(I)'
_cod_data_source_file            ic0006753_3.cif
_cod_data_source_block           cmpd3
_cod_original_cell_volume        2661.3(9)
_cod_database_code               4321668
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.90837(5) 0.64019(5) 0.58107(5) 0.02106(19) Uani 1 1 d . . .
Cl1 Cl 0.63043(12) 1.15789(14) 0.82924(12) 0.0664(5) Uani 1 1 d . . .
Cl2 Cl 0.51207(12) 1.30857(12) 0.90285(14) 0.0623(5) Uani 1 1 d . . .
Cl3 Cl 0.41287(13) 1.11684(14) 0.80036(13) 0.0721(6) Uani 1 1 d . . .
N1 N 0.7752(3) 0.6300(3) 0.6151(3) 0.0223(10) Uani 1 1 d . . .
N2 N 0.8520(3) 0.6935(3) 0.4765(3) 0.0224(10) Uani 1 1 d . . .
N3 N 1.0382(3) 0.6369(3) 0.5392(3) 0.0227(10) Uani 1 1 d . . .
N4 N 0.9705(3) 0.6064(3) 0.6976(3) 0.0228(10) Uani 1 1 d . . .
O1 O 0.7238(2) 0.7053(3) 0.8902(2) 0.0304(9) Uani 1 1 d . . .
O2 O 0.8688(2) 0.8964(3) 0.9336(2) 0.0330(9) Uani 1 1 d . . .
O3 O 0.6226(2) 0.8903(2) 0.5435(2) 0.0277(8) Uani 1 1 d . . .
O4 O 0.8039(2) 0.9536(2) 0.7731(2) 0.0309(9) Uani 1 1 d . . .
O5 O 1.1345(3) 0.8456(3) 0.4336(3) 0.0411(10) Uani 1 1 d . . .
O6 O 1.1473(3) 0.9769(3) 0.7214(3) 0.0412(10) Uani 1 1 d . . .
O7 O 1.3086(2) 0.7462(3) 0.7494(3) 0.0381(10) Uani 1 1 d . . .
O8 O 1.2133(2) 0.9264(3) 0.8783(3) 0.0412(10) Uani 1 1 d . . .
C1 C 0.7515(3) 0.5957(4) 0.6886(4) 0.0233(12) Uani 1 1 d . . .
C2 C 0.6427(3) 0.5854(4) 0.6808(4) 0.0267(13) Uani 1 1 d . . .
H3A H 0.6070 0.5603 0.7210 0.032 Uiso 1 1 calc R . .
C3 C 0.6017(3) 0.6182(4) 0.6055(4) 0.0270(13) Uani 1 1 d . . .
H4A H 0.5315 0.6216 0.5834 0.032 Uiso 1 1 calc R . .
C4 C 0.6837(3) 0.6470(4) 0.5648(4) 0.0214(12) Uani 1 1 d . . .
C5 C 0.6741(3) 0.6960(4) 0.4950(4) 0.0248(12) Uani 1 1 d . . .
C6 C 0.7549(3) 0.7228(4) 0.4574(4) 0.0230(12) Uani 1 1 d . . .
C7 C 0.7473(4) 0.7692(4) 0.3825(4) 0.0286(13) Uani 1 1 d . . .
H8A H 0.6893 0.7960 0.3572 0.034 Uiso 1 1 calc R . .
C8 C 0.8365(3) 0.7688(4) 0.3530(4) 0.0283(13) Uani 1 1 d . . .
H9A H 0.8538 0.7965 0.3050 0.034 Uiso 1 1 calc R . .
C9 C 0.8996(4) 0.7183(4) 0.4086(4) 0.0245(12) Uani 1 1 d . . .
C10 C 0.9945(4) 0.6937(3) 0.3936(4) 0.0225(12) Uani 1 1 d . . .
C11 C 1.0567(4) 0.6509(4) 0.4539(3) 0.0229(12) Uani 1 1 d . . .
C12 C 1.1560(3) 0.6272(4) 0.4418(4) 0.0260(13) Uani 1 1 d . . .
H13A H 1.1856 0.6290 0.3879 0.031 Uiso 1 1 calc R . .
C13 C 1.1991(4) 0.6023(4) 0.5205(4) 0.0291(13) Uani 1 1 d . . .
H14A H 1.2651 0.5828 0.5328 0.035 Uiso 1 1 calc R . .
C14 C 1.1279(3) 0.6100(4) 0.5829(4) 0.0239(12) Uani 1 1 d . . .
C15 C 1.1472(3) 0.6000(4) 0.6754(4) 0.0240(12) Uani 1 1 d . . .
C16 C 1.0745(4) 0.6027(4) 0.7318(4) 0.0251(12) Uani 1 1 d . . .
C17 C 1.0909(4) 0.5914(4) 0.8275(4) 0.0281(13) Uani 1 1 d . . .
H18A H 1.1547 0.5892 0.8672 0.034 Uiso 1 1 calc R . .
C18 C 0.9997(3) 0.5843(4) 0.8514(4) 0.0293(13) Uani 1 1 d . . .
H19A H 0.9870 0.5755 0.9108 0.035 Uiso 1 1 calc R . .
C19 C 0.9247(4) 0.5925(4) 0.7708(4) 0.0243(12) Uani 1 1 d . . .
C20 C 0.8204(4) 0.5814(3) 0.7646(4) 0.0231(12) Uani 1 1 d . . .
C21 C 0.7825(3) 0.5536(4) 0.8454(4) 0.0246(12) Uani 1 1 d . . .
C22 C 0.7956(4) 0.4632(4) 0.8596(4) 0.0297(13) Uani 1 1 d . . .
H22A H 0.8259 0.4181 0.8159 0.036 Uiso 1 1 calc R . .
C23 C 0.7656(4) 0.4378(4) 0.9356(4) 0.0362(14) Uani 1 1 d . . .
H23A H 0.7736 0.3750 0.9430 0.043 Uiso 1 1 calc R . .
C24 C 0.7241(4) 0.5028(4) 1.0004(4) 0.0365(14) Uani 1 1 d . . .
H24A H 0.7051 0.4855 1.0538 0.044 Uiso 1 1 calc R . .
C25 C 0.7096(4) 0.5935(4) 0.9887(4) 0.0305(13) Uani 1 1 d . . .
H25A H 0.6802 0.6381 1.0336 0.037 Uiso 1 1 calc R . .
C26 C 0.7387(3) 0.6198(4) 0.9099(4) 0.0234(12) Uani 1 1 d . . .
C27 C 0.5715(3) 0.7230(4) 0.4586(3) 0.0222(12) Uani 1 1 d . . .
C28 C 0.4959(4) 0.6512(4) 0.3965(4) 0.0291(13) Uani 1 1 d . . .
H28A H 0.5108 0.5862 0.3765 0.035 Uiso 1 1 calc R . .
C29 C 0.3995(4) 0.6733(4) 0.3637(4) 0.0353(14) Uani 1 1 d . . .
H29A H 0.3488 0.6239 0.3214 0.042 Uiso 1 1 calc R . .
C30 C 0.3780(4) 0.7671(4) 0.3928(4) 0.0379(15) Uani 1 1 d . . .
H30A H 0.3118 0.7822 0.3705 0.046 Uiso 1 1 calc R . .
C31 C 0.4509(4) 0.8404(4) 0.4540(4) 0.0365(15) Uani 1 1 d . . .
H31A H 0.4352 0.9052 0.4739 0.044 Uiso 1 1 calc R . .
C32 C 0.5477(3) 0.8172(4) 0.4858(4) 0.0242(12) Uani 1 1 d . . .
C33 C 1.0299(3) 0.7209(4) 0.3131(4) 0.0244(12) Uani 1 1 d . . .
C34 C 0.9926(4) 0.6736(4) 0.2165(4) 0.0304(13) Uani 1 1 d . . .
H34A H 0.9436 0.6182 0.1992 0.037 Uiso 1 1 calc R . .
C35 C 1.0249(4) 0.7052(4) 0.1433(4) 0.0382(15) Uani 1 1 d . . .
H35A H 0.9978 0.6719 0.0767 0.046 Uiso 1 1 calc R . .
C36 C 1.0961(4) 0.7847(4) 0.1682(4) 0.0339(14) Uani 1 1 d . . .
H36A H 1.1198 0.8055 0.1187 0.041 Uiso 1 1 calc R . .
C37 C 1.1333(4) 0.8342(4) 0.2639(4) 0.0304(13) Uani 1 1 d . . .
H37A H 1.1808 0.8906 0.2802 0.036 Uiso 1 1 calc R . .
C38 C 1.1025(4) 0.8031(4) 0.3373(4) 0.0262(12) Uani 1 1 d . . .
C39 C 1.2522(3) 0.5825(4) 0.7203(4) 0.0262(13) Uani 1 1 d . . .
C40 C 1.2695(4) 0.4914(4) 0.7269(4) 0.0307(13) Uani 1 1 d . . .
H40A H 1.2161 0.4396 0.7001 0.037 Uiso 1 1 calc R . .
C41 C 1.3639(4) 0.4733(4) 0.7720(4) 0.0359(14) Uani 1 1 d . . .
H41A H 1.3751 0.4096 0.7753 0.043 Uiso 1 1 calc R . .
C42 C 1.4407(4) 0.5490(4) 0.8119(4) 0.0352(14) Uani 1 1 d . . .
H42A H 1.5051 0.5377 0.8437 0.042 Uiso 1 1 calc R . .
C43 C 1.4249(4) 0.6403(4) 0.8060(4) 0.0386(15) Uani 1 1 d . . .
H43A H 1.4783 0.6920 0.8337 0.046 Uiso 1 1 calc R . .
C44 C 1.3308(4) 0.6583(4) 0.7595(4) 0.0291(13) Uani 1 1 d . . .
C45 C 0.7086(4) 0.7864(4) 0.9652(4) 0.0371(15) Uani 1 1 d . . .
H45A H 0.6537 0.7665 0.9951 0.044 Uiso 1 1 calc R . .
H45B H 0.6858 0.8380 0.9357 0.044 Uiso 1 1 calc R . .
C46 C 0.8019(4) 0.8274(4) 1.0436(4) 0.0336(14) Uani 1 1 d . . .
H46A H 0.8151 0.7821 1.0838 0.040 Uiso 1 1 calc R . .
H46B H 0.7895 0.8897 1.0863 0.040 Uiso 1 1 calc R . .
C47 C 0.8942(4) 0.8439(4) 1.0033(4) 0.0358(14) Uani 1 1 d . . .
H47A H 0.9507 0.8813 1.0565 0.043 Uiso 1 1 calc R . .
H47B H 0.9162 0.7810 0.9720 0.043 Uiso 1 1 calc R . .
C48 C 0.6077(4) 0.9414(4) 0.6379(4) 0.0311(13) Uani 1 1 d . . .
H48A H 0.5363 0.9558 0.6328 0.037 Uiso 1 1 calc R . .
H48B H 0.6522 1.0038 0.6622 0.037 Uiso 1 1 calc R . .
C49 C 0.6310(4) 0.8829(4) 0.7093(4) 0.0346(14) Uani 1 1 d . . .
H49A H 0.5861 0.8207 0.6849 0.042 Uiso 1 1 calc R . .
H49B H 0.6160 0.9188 0.7724 0.042 Uiso 1 1 calc R . .
C50 C 0.7414(4) 0.8621(4) 0.7256(4) 0.0334(14) Uani 1 1 d . . .
H50A H 0.7517 0.8175 0.7669 0.040 Uiso 1 1 calc R . .
H50B H 0.7595 0.8313 0.6625 0.040 Uiso 1 1 calc R . .
C51 C 1.1905(4) 0.9397(4) 0.4718(4) 0.0319(14) Uani 1 1 d . . .
H51A H 1.1501 0.9888 0.4519 0.038 Uiso 1 1 calc R . .
H51B H 1.2545 0.9410 0.4479 0.038 Uiso 1 1 calc R . .
C52 C 1.2123(4) 0.9596(4) 0.5788(4) 0.0327(14) Uani 1 1 d . . .
H52A H 1.2529 1.0238 0.6086 0.039 Uiso 1 1 calc R . .
H52B H 1.2537 0.9103 0.5970 0.039 Uiso 1 1 calc R . .
C53 C 1.1175(4) 0.9586(4) 0.6199(4) 0.0366(15) Uani 1 1 d . . .
H53A H 1.0762 1.0090 0.6044 0.044 Uiso 1 1 calc R . .
H53B H 1.0760 0.8947 0.5911 0.044 Uiso 1 1 calc R . .
C54 C 1.3721(4) 0.8318(4) 0.8120(4) 0.0399(15) Uani 1 1 d . . .
H54A H 1.3549 0.8878 0.7875 0.048 Uiso 1 1 calc R . .
H54B H 1.4439 0.8233 0.8093 0.048 Uiso 1 1 calc R . .
C55 C 1.3613(4) 0.8535(4) 0.9150(4) 0.0401(15) Uani 1 1 d . . .
H55A H 1.4018 0.9163 0.9526 0.048 Uiso 1 1 calc R . .
H55B H 1.3893 0.8027 0.9429 0.048 Uiso 1 1 calc R . .
C56 C 1.2517(4) 0.8585(4) 0.9260(4) 0.0409(15) Uani 1 1 d . . .
H56A H 1.2115 0.7940 0.8958 0.049 Uiso 1 1 calc R . .
H56B H 1.2484 0.8797 0.9957 0.049 Uiso 1 1 calc R . .
C57 C 0.9402(4) 0.9110(4) 0.8807(4) 0.0291(13) Uani 1 1 d . . .
C58 C 0.9061(4) 0.9414(4) 0.7990(4) 0.0278(13) Uani 1 1 d . . .
C59 C 0.9730(4) 0.9604(4) 0.7437(4) 0.0327(14) Uani 1 1 d . . .
H59A H 0.9484 0.9790 0.6866 0.039 Uiso 1 1 calc R . .
C60 C 1.0757(4) 0.9527(4) 0.7700(4) 0.0305(13) Uani 1 1 d . . .
C61 C 1.1096(4) 0.9251(4) 0.8532(4) 0.0277(13) Uani 1 1 d . . .
C62 C 1.0433(4) 0.9036(4) 0.9069(4) 0.0347(14) Uani 1 1 d . . .
H62A H 1.0679 0.8834 0.9630 0.042 Uiso 1 1 calc R . .
C63 C 0.5133(4) 1.2044(5) 0.8099(5) 0.0512(18) Uani 1 1 d . . .
H63A H 0.5045 1.2218 0.7472 0.061 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N4 171.56(17) . . ?
N2 Co1 N3 90.15(16) . . ?
N4 Co1 N3 90.06(16) . . ?
N2 Co1 N1 90.34(16) . . ?
N4 Co1 N1 90.29(16) . . ?
N3 Co1 N1 174.28(17) . . ?
C1 N1 C4 105.6(4) . . ?
C1 N1 Co1 126.9(3) . . ?
C4 N1 Co1 127.3(3) . . ?
C9 N2 C6 104.0(4) . . ?
C9 N2 Co1 128.5(3) . . ?
C6 N2 Co1 127.3(3) . . ?
C11 N3 C14 104.9(4) . . ?
C11 N3 Co1 126.8(3) . . ?
C14 N3 Co1 128.0(3) . . ?
C19 N4 C16 104.6(4) . . ?
C19 N4 Co1 127.7(3) . . ?
C16 N4 Co1 127.3(3) . . ?
C26 O1 C45 119.7(4) . . ?
C57 O2 C47 117.8(4) . . ?
C32 O3 C48 117.5(4) . . ?
C58 O4 C50 111.9(4) . . ?
C38 O5 C51 122.5(4) . . ?
C60 O6 C53 117.4(4) . . ?
C44 O7 C54 118.8(4) . . ?
C61 O8 C56 118.3(4) . . ?
N1 C1 C20 125.7(4) . . ?
N1 C1 C2 110.2(4) . . ?
C20 C1 C2 123.9(4) . . ?
C3 C2 C1 106.9(4) . . ?
C2 C3 C4 107.4(4) . . ?
C5 C4 N1 124.8(4) . . ?
C5 C4 C3 124.8(4) . . ?
N1 C4 C3 109.9(4) . . ?
C4 C5 C6 123.2(4) . . ?
C4 C5 C27 118.6(4) . . ?
C6 C5 C27 118.2(5) . . ?
C5 C6 N2 124.3(5) . . ?
C5 C6 C7 124.9(4) . . ?
N2 C6 C7 110.0(4) . . ?
C8 C7 C6 108.4(4) . . ?
C7 C8 C9 106.2(4) . . ?
N2 C9 C10 124.3(5) . . ?
N2 C9 C8 111.2(4) . . ?
C10 C9 C8 124.4(5) . . ?
C9 C10 C11 122.5(4) . . ?
C9 C10 C33 116.5(5) . . ?
C11 C10 C33 120.8(4) . . ?
N3 C11 C10 125.4(4) . . ?
N3 C11 C12 110.4(4) . . ?
C10 C11 C12 123.7(4) . . ?
C13 C12 C11 107.1(4) . . ?
C12 C13 C14 107.7(4) . . ?
C15 C14 N3 124.4(4) . . ?
C15 C14 C13 125.6(5) . . ?
N3 C14 C13 109.9(4) . . ?
C14 C15 C16 123.9(4) . . ?
C14 C15 C39 119.8(4) . . ?
C16 C15 C39 116.3(4) . . ?
C15 C16 N4 124.0(4) . . ?
C15 C16 C17 125.7(5) . . ?
N4 C16 C17 110.0(4) . . ?
C18 C17 C16 107.5(4) . . ?
C17 C18 C19 107.4(4) . . ?
N4 C19 C20 124.7(4) . . ?
N4 C19 C18 110.4(4) . . ?
C20 C19 C18 124.7(5) . . ?
C1 C20 C19 122.8(4) . . ?
C1 C20 C21 119.3(4) . . ?
C19 C20 C21 117.9(4) . . ?
C22 C21 C26 119.3(5) . . ?
C22 C21 C20 120.3(5) . . ?
C26 C21 C20 120.4(5) . . ?
C23 C22 C21 121.3(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 120.4(5) . . ?
C24 C25 C26 120.0(5) . . ?
O1 C26 C21 116.7(5) . . ?
O1 C26 C25 124.2(5) . . ?
C21 C26 C25 119.0(5) . . ?
C32 C27 C28 118.1(4) . . ?
C32 C27 C5 122.2(4) . . ?
C28 C27 C5 119.8(5) . . ?
C29 C28 C27 121.2(5) . . ?
C30 C29 C28 119.3(5) . . ?
C29 C30 C31 121.3(5) . . ?
C30 C31 C32 118.7(5) . . ?
C27 C32 O3 119.2(4) . . ?
C27 C32 C31 121.4(5) . . ?
O3 C32 C31 119.4(5) . . ?
C34 C33 C38 118.3(5) . . ?
C34 C33 C10 123.7(5) . . ?
C38 C33 C10 117.9(4) . . ?
C33 C34 C35 121.4(5) . . ?
C36 C35 C34 119.4(5) . . ?
C37 C36 C35 120.5(5) . . ?
C36 C37 C38 120.7(5) . . ?
O5 C38 C37 125.8(5) . . ?
O5 C38 C33 114.5(4) . . ?
C37 C38 C33 119.7(5) . . ?
C40 C39 C44 119.1(5) . . ?
C40 C39 C15 119.6(5) . . ?
C44 C39 C15 121.2(5) . . ?
C39 C40 C41 121.4(5) . . ?
C42 C41 C40 119.0(5) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 120.6(5) . . ?
O7 C44 C39 115.9(4) . . ?
O7 C44 C43 124.6(5) . . ?
C39 C44 C43 119.4(5) . . ?
O1 C45 C46 113.6(4) . . ?
C45 C46 C47 112.6(4) . . ?
O2 C47 C46 108.4(4) . . ?
O3 C48 C49 111.4(4) . . ?
C48 C49 C50 112.7(4) . . ?
O4 C50 C49 107.5(4) . . ?
O5 C51 C52 106.1(4) . . ?
C51 C52 C53 113.1(4) . . ?
O6 C53 C52 108.0(4) . . ?
O7 C54 C55 113.2(4) . . ?
C54 C55 C56 113.0(5) . . ?
O8 C56 C55 106.5(4) . . ?
O2 C57 C58 116.5(4) . . ?
O2 C57 C62 124.9(5) . . ?
C58 C57 C62 118.5(5) . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 O4 119.9(5) . . ?
C57 C58 O4 119.9(5) . . ?
C58 C59 C60 121.0(5) . . ?
O6 C60 C61 117.7(4) . . ?
O6 C60 C59 123.7(5) . . ?
C61 C60 C59 118.5(5) . . ?
C62 C61 O8 124.2(5) . . ?
C62 C61 C60 120.8(5) . . ?
O8 C61 C60 114.9(5) . . ?
C61 C62 C57 120.9(5) . . ?
Cl2 C63 Cl3 110.9(3) . . ?
Cl2 C63 Cl1 110.4(3) . . ?
Cl3 C63 Cl1 110.7(4) . . ?
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 N2 1.938(4) . ?
Co1 N4 1.946(4) . ?
Co1 N3 1.957(4) . ?
Co1 N1 1.957(4) . ?
Cl1 C63 1.757(6) . ?
Cl2 C63 1.735(6) . ?
Cl3 C63 1.752(6) . ?
N1 C1 1.373(6) . ?
N1 C4 1.385(6) . ?
N2 C9 1.385(6) . ?
N2 C6 1.402(6) . ?
N3 C11 1.376(6) . ?
N3 C14 1.386(6) . ?
N4 C19 1.379(6) . ?
N4 C16 1.408(6) . ?
O1 C26 1.355(6) . ?
O1 C45 1.426(5) . ?
O2 C57 1.378(6) . ?
O2 C47 1.427(6) . ?
O3 C32 1.385(5) . ?
O3 C48 1.433(5) . ?
O4 C58 1.395(6) . ?
O4 C50 1.445(5) . ?
O5 C38 1.348(6) . ?
O5 C51 1.426(6) . ?
O6 C60 1.379(6) . ?
O6 C53 1.406(6) . ?
O7 C44 1.359(6) . ?
O7 C54 1.437(6) . ?
O8 C61 1.376(5) . ?
O8 C56 1.413(6) . ?
C1 C20 1.376(6) . ?
C1 C2 1.445(6) . ?
C2 C3 1.348(7) . ?
C3 C4 1.436(6) . ?
C4 C5 1.377(7) . ?
C5 C6 1.385(6) . ?
C5 C27 1.500(6) . ?
C6 C7 1.416(7) . ?
C7 C8 1.349(6) . ?
C8 C9 1.429(7) . ?
C9 C10 1.389(6) . ?
C10 C11 1.391(6) . ?
C10 C33 1.478(6) . ?
C11 C12 1.432(6) . ?
C12 C13 1.334(7) . ?
C13 C14 1.428(6) . ?
C14 C15 1.374(7) . ?
C15 C16 1.385(6) . ?
C15 C39 1.512(6) . ?
C16 C17 1.427(7) . ?
C17 C18 1.345(6) . ?
C18 C19 1.437(6) . ?
C19 C20 1.390(6) . ?
C20 C21 1.503(6) . ?
C21 C22 1.388(7) . ?
C21 C26 1.391(6) . ?
C22 C23 1.375(7) . ?
C23 C24 1.366(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.414(7) . ?
C27 C32 1.384(6) . ?
C27 C28 1.398(6) . ?
C28 C29 1.386(7) . ?
C29 C30 1.370(7) . ?
C30 C31 1.387(7) . ?
C31 C32 1.393(6) . ?
C33 C34 1.372(6) . ?
C33 C38 1.411(7) . ?
C34 C35 1.395(7) . ?
C35 C36 1.371(7) . ?
C36 C37 1.367(7) . ?
C37 C38 1.383(7) . ?
C39 C40 1.372(7) . ?
C39 C44 1.393(7) . ?
C40 C41 1.394(7) . ?
C41 C42 1.379(7) . ?
C42 C43 1.368(7) . ?
C43 C44 1.396(7) . ?
C45 C46 1.500(7) . ?
C46 C47 1.503(6) . ?
C48 C49 1.506(7) . ?
C49 C50 1.525(7) . ?
C51 C52 1.477(7) . ?
C52 C53 1.509(6) . ?
C54 C55 1.484(7) . ?
C55 C56 1.520(7) . ?
C57 C58 1.386(7) . ?
C57 C62 1.391(7) . ?
C58 C59 1.376(7) . ?
C59 C60 1.386(7) . ?
C60 C61 1.382(7) . ?
C61 C62 1.366(7) . ?
