#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306651.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_4306651
loop_
_publ_author_name
'David P. Martin'
'Richard J. Staples'
'Robert L. LaDuca'
_publ_section_title
;
A Chiral Self-Catenated Dual-Ligand Coordination Polymer Constructed from
Three Distinct Interwoven Helical Motifs Interconnected by One-Dimensional
Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9754
_journal_page_last               9756
_journal_paper_doi               10.1021/ic801471e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H64 Co3 N8 O15'
_chemical_formula_weight         1482.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.6840(4)
_cell_length_b                   13.6840(4)
_cell_length_c                   61.780(4)
_cell_measurement_temperature    173(2)
_cell_volume                     10018.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_sigmaI/netI    0.2123
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            55999
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4590
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2868
_reflns_number_total             6167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801471e_si_002.cif
_cod_data_source_block           hex6122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-x, -y, z+1/2'
'y, x, -z+1/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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 0.62707(9) 1.0000 1.0000 0.0249(3) Uani 1 2 d S . .
Co2 Co 0.54913(7) 0.71416(7) 1.010703(14) 0.0266(2) Uani 1 1 d . . .
O1 O 0.6964(4) 0.9254(4) 0.98236(7) 0.0456(12) Uani 1 1 d U . .
O2 O 0.6761(3) 0.7558(3) 0.98917(7) 0.0386(12) Uani 1 1 d U . .
O3 O 0.4734(3) 0.9019(3) 0.98623(7) 0.0340(11) Uani 1 1 d U . .
O4 O 0.4428(3) 0.7248(3) 0.98844(7) 0.0322(11) Uani 1 1 d U . .
O5 O 0.5765(3) 0.8705(3) 1.02564(7) 0.0300(11) Uani 1 1 d . . .
O6 O 0.4412(4) 0.7038(4) 1.03656(7) 0.0362(12) Uani 1 1 d . . .
O7 O 1.0546(2) 0.9454(2) 0.9167 0.0403(16) Uani 1 2 d SU . .
O8 O 0.0101(3) 0.6466(3) 0.93663(7) 0.0428(11) Uani 1 1 d U . .
N1 N 0.6593(5) 0.6961(4) 1.03491(9) 0.0370(13) Uani 1 1 d U . .
N2 N 0.8751(5) 0.5379(5) 1.07570(10) 0.0557(15) Uani 1 1 d U . .
N4 N 0.2752(8) 0.1011(6) 0.9936(2) 0.0443(16) Uani 0.50 1 d PDU . 1
N4B N 0.1949(6) 0.1055(6) 0.99785(17) 0.0443(16) Uani 0.50 1 d PDU . 2
C1 C 0.7280(6) 0.6580(5) 1.02821(12) 0.0434(16) Uani 1 1 d U . .
H1 H 0.7306 0.6454 1.0131 0.052 Uiso 1 1 calc R . .
C2 C 0.7946(6) 0.6362(6) 1.04175(13) 0.0504(17) Uani 1 1 d U . .
H2 H 0.8384 0.6059 1.0361 0.060 Uiso 1 1 calc R . .
C3 C 0.7975(6) 0.6591(5) 1.06383(13) 0.0513(17) Uani 1 1 d U . .
C4 C 0.7301(6) 0.6994(5) 1.07073(12) 0.0507(19) Uani 1 1 d U . .
H4 H 0.7296 0.7167 1.0856 0.061 Uiso 1 1 calc R . .
C5 C 0.6624(6) 0.7155(5) 1.05627(12) 0.0442(16) Uani 1 1 d U . .
H5 H 0.6150 0.7419 1.0618 0.053 Uiso 1 1 calc R . .
C6 C 0.8755(6) 0.6436(6) 1.07871(13) 0.0640(19) Uani 1 1 d U . .
H6A H 0.9532 0.7070 1.0765 0.077 Uiso 1 1 calc R . .
H6B H 0.8540 0.6475 1.0939 0.077 Uiso 1 1 calc R . .
C7 C 0.9766(6) 0.5434(5) 1.08561(13) 0.073(2) Uani 1 1 d U . .
H7A H 0.9764 0.5549 1.1014 0.087 Uiso 1 1 calc R . .
H7B H 1.0456 0.6079 1.0795 0.087 Uiso 1 1 calc R . .
C8 C 0.7776(6) 0.4434(5) 1.08531(12) 0.0465(18) Uani 1 1 d U . .
H8A H 0.7082 0.4377 1.0791 0.056 Uiso 1 1 calc R . .
H8B H 0.7773 0.4560 1.1011 0.056 Uiso 1 1 calc R . .
N3 N 0.4860(7) 0.5451(5) 1.00223(18) 0.0279(14) Uani 0.50 1 d PGU . 1
C9 C 0.5291(6) 0.5222(6) 0.98376(16) 0.040(2) Uani 0.50 1 d PGU . 1
H9 H 0.5887 0.5822 0.9759 0.049 Uiso 0.50 1 calc PR . 1
C10 C 0.4849(7) 0.4115(7) 0.97673(13) 0.042(2) Uani 0.50 1 d PGU . 1
H10 H 0.5144 0.3959 0.9641 0.050 Uiso 0.50 1 calc PR . 1
C11 C 0.3978(7) 0.3238(5) 0.98817(14) 0.037(2) Uani 0.50 1 d PGDU . 1
C12 C 0.3547(6) 0.3467(6) 1.00664(14) 0.035(2) Uani 0.50 1 d PGU . 1
H12 H 0.2951 0.2867 1.0145 0.042 Uiso 0.50 1 calc PR . 1
C13 C 0.3988(7) 0.4574(7) 1.01367(15) 0.0334(18) Uani 0.50 1 d PGU . 1
H13 H 0.3694 0.4730 1.0263 0.040 Uiso 0.50 1 calc PR . 1
C14 C 0.3566(11) 0.2043(6) 0.98097(19) 0.0441(17) Uani 0.50 1 d PDU . 1
H14A H 0.4248 0.1980 0.9787 0.053 Uiso 0.50 1 calc PR . 1
H14B H 0.3222 0.1967 0.9665 0.053 Uiso 0.50 1 calc PR . 1
C15 C 0.1686(7) 0.0963(9) 0.9872(2) 0.0487(17) Uani 0.50 1 d PDU . 1
H15A H 0.1691 0.1668 0.9912 0.058 Uiso 0.50 1 calc PR . 1
H15B H 0.1544 0.0826 0.9715 0.058 Uiso 0.50 1 calc PR . 1
N3B N 0.4534(7) 0.5358(5) 1.00314(17) 0.0279(14) Uani 0.50 1 d PGU . 2
C9B C 0.4731(6) 0.4929(6) 0.98430(15) 0.034(2) Uani 0.50 1 d PGU . 2
H9B H 0.5365 0.5396 0.9755 0.041 Uiso 0.50 1 calc PR . 2
C10B C 0.4001(7) 0.3815(7) 0.97835(12) 0.039(2) Uani 0.50 1 d PGU . 2
H10B H 0.4136 0.3522 0.9655 0.047 Uiso 0.50 1 calc PR . 2
C11B C 0.3074(6) 0.3131(5) 0.99124(14) 0.0390(19) Uani 0.50 1 d PGDU . 2
C12B C 0.2877(6) 0.3561(6) 1.01008(13) 0.036(2) Uani 0.50 1 d PGU . 2
H12B H 0.2243 0.3094 1.0189 0.043 Uiso 0.50 1 calc PR . 2
C13B C 0.3607(7) 0.4675(7) 1.01603(14) 0.0334(18) Uani 0.50 1 d PGU . 2
H13B H 0.3472 0.4968 1.0289 0.040 Uiso 0.50 1 calc PR . 2
C14B C 0.2185(9) 0.2006(6) 0.98292(17) 0.0441(17) Uani 0.50 1 d PDU . 2
H14C H 0.1479 0.2025 0.9806 0.053 Uiso 0.50 1 calc PR . 2
H14D H 0.2428 0.1865 0.9687 0.053 Uiso 0.50 1 calc PR . 2
C15B C 0.3049(9) 0.1100(7) 0.9968(3) 0.0487(17) Uani 0.50 1 d PDU . 2
H15C H 0.3653 0.1806 1.0033 0.058 Uiso 0.50 1 calc PR . 2
H15D H 0.3253 0.1049 0.9816 0.058 Uiso 0.50 1 calc PR . 2
C16 C 0.0846(6) 0.0000 1.0000 0.050(2) Uani 1 2 d SDU . .
H16A H 0.0592 0.0376 1.0104 0.059 Uiso 0.50 1 calc PR . 1
H16B H 0.0216 -0.0376 0.9896 0.059 Uiso 0.50 1 calc PR . 1
C17 C 0.2841(11) -0.0009(8) 0.98942(19) 0.045(2) Uani 0.50 1 d PDU . .
H17A H 0.2168 -0.0650 0.9827 0.055 Uiso 0.50 1 calc PR . 1
H17B H 0.3553 0.0131 0.9825 0.055 Uiso 0.50 1 calc PR . 1
C18 C 0.7235(6) 0.8513(6) 0.98012(11) 0.0331(14) Uani 1 1 d U . .
C19 C 0.8133(5) 0.8756(5) 0.96399(10) 0.0287(13) Uani 1 1 d U . .
C20 C 0.8318(5) 0.7935(6) 0.95577(10) 0.0346(14) Uani 1 1 d U . .
H20 H 0.7892 0.7187 0.9612 0.041 Uiso 1 1 calc R . .
C21 C 0.9110(5) 0.8167(6) 0.93980(10) 0.0341(14) Uani 1 1 d U . .
H21 H 0.9209 0.7578 0.9341 0.041 Uiso 1 1 calc R . .
C22 C 0.9754(6) 0.9249(6) 0.93217(11) 0.0342(14) Uani 1 1 d U . .
C23 C 0.9601(5) 1.0089(6) 0.94095(11) 0.0369(16) Uani 1 1 d U . .
H23 H 1.0062 1.0846 0.9362 0.044 Uiso 1 1 calc R . .
C24 C 0.8791(5) 0.9852(5) 0.95651(10) 0.0329(15) Uani 1 1 d U . .
H24 H 0.8683 1.0438 0.9621 0.039 Uiso 1 1 calc R . .
C25 C 0.4184(5) 0.7973(6) 0.98253(11) 0.0317(14) Uani 1 1 d U . .
C26 C 0.3115(5) 0.7554(5) 0.96948(11) 0.0282(14) Uani 1 1 d U . .
C27 C 0.2394(5) 0.6408(5) 0.96663(11) 0.0368(15) Uani 1 1 d U . .
H27 H 0.2575 0.5878 0.9726 0.044 Uiso 1 1 calc R . .
C28 C 0.1408(6) 0.6043(6) 0.95502(11) 0.0434(17) Uani 1 1 d U . .
H28 H 0.0900 0.5258 0.9532 0.052 Uiso 1 1 calc R . .
C29 C 0.1168(5) 0.6812(5) 0.94627(11) 0.0375(15) Uani 1 1 d U . .
C30 C 0.1864(5) 0.7941(5) 0.94858(11) 0.0356(15) Uani 1 1 d U . .
H30 H 0.1688 0.8468 0.9423 0.043 Uiso 1 1 calc R . .
C31 C 0.2847(5) 0.8292(5) 0.96052(10) 0.0347(14) Uani 1 1 d U . .
H31 H 0.3348 0.9077 0.9624 0.042 Uiso 1 1 calc R . .
C32 C -0.0336(6) 0.5618(5) 0.92111(11) 0.0368(14) Uani 1 1 d U . .
C33 C 0.0303(5) 0.5324(5) 0.90868(11) 0.0358(16) Uani 1 1 d U . .
H33 H 0.1092 0.5665 0.9111 0.043 Uiso 1 1 calc R . .
C34 C -0.0206(5) 0.4530(5) 0.89263(11) 0.0330(15) Uani 1 1 d U . .
H34 H 0.0237 0.4322 0.8840 0.040 Uiso 1 1 calc R . .
C35 C -0.1355(5) 0.4027(5) 0.88878(10) 0.0308(14) Uani 1 1 d U . .
C36 C -0.1992(5) 0.4328(5) 0.90168(11) 0.0390(16) Uani 1 1 d U . .
H36 H -0.2781 0.3990 0.8992 0.047 Uiso 1 1 calc R . .
C37 C -0.1490(6) 0.5118(5) 0.91811(11) 0.0413(16) Uani 1 1 d U . .
H37 H -0.1930 0.5312 0.9271 0.050 Uiso 1 1 calc R . .
C38 C -0.1898(6) 0.3163(5) 0.87152(11) 0.0331(17) 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 0.0033 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'
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
O1 Co1 O1 87.8(3) 6_677 . ?
O1 Co1 O3 169.61(17) 6_677 . ?
O1 Co1 O3 91.85(17) . . ?
O1 Co1 O3 91.85(17) 6_677 6_677 ?
O1 Co1 O3 169.60(18) . 6_677 ?
O3 Co1 O3 90.4(2) . 6_677 ?
O1 Co1 O5 81.63(17) 6_677 . ?
O1 Co1 O5 91.10(17) . . ?
O3 Co1 O5 87.99(16) . . ?
O3 Co1 O5 99.12(16) 6_677 . ?
O1 Co1 O5 91.10(18) 6_677 6_677 ?
O1 Co1 O5 81.63(17) . 6_677 ?
O3 Co1 O5 99.12(16) . 6_677 ?
O3 Co1 O5 88.00(16) 6_677 6_677 ?
O5 Co1 O5 169.9(2) . 6_677 ?
O2 Co2 O4 94.49(17) . . ?
O2 Co2 N3 88.2(3) . . ?
O4 Co2 N3 89.7(4) . . ?
O2 Co2 O6 167.62(19) . . ?
O4 Co2 O6 90.83(17) . . ?
N3 Co2 O6 103.0(3) . . ?
O2 Co2 N3B 97.2(3) . . ?
O4 Co2 N3B 83.4(3) . . ?
N3 Co2 N3B 10.7(4) . . ?
O6 Co2 N3B 94.5(3) . . ?
O2 Co2 O5 107.34(17) . . ?
O4 Co2 O5 89.67(16) . . ?
N3 Co2 O5 164.4(3) . . ?
O6 Co2 O5 61.46(15) . . ?
N3B Co2 O5 154.9(3) . . ?
O2 Co2 N1 86.5(2) . . ?
O4 Co2 N1 177.91(19) . . ?
N3 Co2 N1 88.5(4) . . ?
O6 Co2 N1 88.55(19) . . ?
N3B Co2 N1 94.7(3) . . ?
O5 Co2 N1 91.79(18) . . ?
O2 Co2 C38 138.0(2) . 2_665 ?
O4 Co2 C38 90.37(19) . 2_665 ?
N3 Co2 C38 133.6(3) . 2_665 ?
O6 Co2 C38 30.60(18) . 2_665 ?
N3B Co2 C38 124.8(3) . 2_665 ?
O5 Co2 C38 30.86(17) . 2_665 ?
N1 Co2 C38 90.1(2) . 2_665 ?
C18 O1 Co1 150.8(5) . . ?
C18 O2 Co2 120.4(4) . . ?
C25 O3 Co1 131.3(4) . . ?
C25 O4 Co2 136.9(4) . . ?
C38 O5 Co2 87.7(4) 2_665 . ?
C38 O5 Co1 140.7(4) 2_665 . ?
Co2 O5 Co1 108.28(17) . . ?
C38 O6 Co2 90.3(4) 2_665 . ?
C22 O7 C22 118.9(7) . 10_776 ?
C32 O8 C29 120.7(5) . . ?
C5 N1 C1 114.8(6) . . ?
C5 N1 Co2 126.5(5) . . ?
C1 N1 Co2 118.7(5) . . ?
C8 N2 C6 112.4(6) . . ?
C8 N2 C7 107.4(6) . . ?
C6 N2 C7 111.0(5) . . ?
C15 N4 C17 117.1(10) . . ?
C15 N4 C14 98.9(8) . . ?
C17 N4 C14 114.9(8) . . ?
C15 N4 C17 125.0(8) . 6_557 ?
C17 N4 C17 46.1(8) . 6_557 ?
C14 N4 C17 136.1(9) . 6_557 ?
C15B N4B C16 124.3(9) . . ?
C15B N4B C14B 99.4(9) . . ?
C16 N4B C14B 125.1(7) . . ?
N1 C1 C2 124.3(7) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.7(7) . . ?
C4 C3 C6 122.6(8) . . ?
C2 C3 C6 120.6(8) . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 124.2(7) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C3 114.3(6) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 C7 109.5(5) . 12_557 ?
N2 C7 H7A 109.8 . . ?
C7 C7 H7A 109.8 12_557 . ?
N2 C7 H7B 109.8 . . ?
C7 C7 H7B 109.8 12_557 . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C8 111.2(5) . 12_557 ?
N2 C8 H8A 109.4 . . ?
C8 C8 H8A 109.4 12_557 . ?
N2 C8 H8B 109.4 . . ?
C8 C8 H8B 109.4 12_557 . ?
H8A C8 H8B 108.0 . . ?
C9 N3 C13 120.0 . . ?
C9 N3 Co2 117.9(5) . . ?
C13 N3 Co2 122.0(5) . . ?
C10 C9 N3 120.0 . . ?
C10 C9 H9 120.0 . . ?
N3 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 121.1(7) . . ?
C10 C11 C14 118.8(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 N3 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C13 H13 120.0 . . ?
C11 C14 N4 124.3(8) . . ?
C11 C14 H14A 106.3 . . ?
N4 C14 H14A 106.3 . . ?
C11 C14 H14B 106.3 . . ?
N4 C14 H14B 106.3 . . ?
H14A C14 H14B 106.4 . . ?
C16 C15 N4 102.0(8) . . ?
C16 C15 H15A 111.4 . . ?
N4 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
N4 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C9B N3B C13B 120.0 . . ?
C9B N3B Co2 121.4(5) . . ?
C13B N3B Co2 118.0(5) . . ?
C10B C9B N3B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
N3B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B C14B 119.6(7) . . ?
C12B C11B C14B 119.5(8) . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B N3B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
N3B C13B H13B 120.0 . . ?
N4B C14B C11B 113.2(7) . . ?
N4B C14B H14C 108.9 . . ?
C11B C14B H14C 108.9 . . ?
N4B C14B H14D 108.9 . . ?
C11B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
N4B C15B C17 103.9(10) . 6_557 ?
N4B C15B H15C 111.0 . . ?
C17 C15B H15C 111.0 6_557 . ?
N4B C15B H15D 111.0 . . ?
C17 C15B H15D 111.0 6_557 . ?
H15C C15B H15D 109.0 . . ?
C15 C16 C15 141.1(11) 6_557 . ?
C15 C16 N4B 28.5(6) 6_557 6_557 ?
C15 C16 N4B 121.7(8) . 6_557 ?
C15 C16 N4B 121.7(8) 6_557 . ?
C15 C16 N4B 28.5(6) . . ?
N4B C16 N4B 115.9(10) 6_557 . ?
C15 C16 H16A 101.7 6_557 . ?
C15 C16 H16A 101.7 . . ?
N4B C16 H16A 130.2 6_557 . ?
N4B C16 H16A 90.2 . . ?
C15 C16 H16B 101.7 6_557 . ?
C15 C16 H16B 101.7 . . ?
N4B C16 H16B 90.2 6_557 . ?
N4B C16 H16B 130.2 . . ?
H16A C16 H16B 104.7 . . ?
C17 C17 N4 79.2(9) 6_557 . ?
C17 C17 H17A 115.4 6_557 . ?
N4 C17 H17A 115.4 . . ?
C17 C17 H17B 115.4 6_557 . ?
N4 C17 H17B 115.4 . . ?
H17A C17 H17B 112.4 . . ?
O1 C18 O2 125.6(7) . . ?
O1 C18 C19 116.2(6) . . ?
O2 C18 C19 118.0(6) . . ?
C20 C19 C24 118.6(6) . . ?
C20 C19 C18 122.5(6) . . ?
C24 C19 C18 118.9(6) . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O7 C22 C21 118.6(6) . . ?
O7 C22 C23 122.7(6) . . ?
C21 C22 C23 118.7(6) . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
O4 C25 O3 127.1(6) . . ?
O4 C25 C26 116.6(6) . . ?
O3 C25 C26 116.3(6) . . ?
C31 C26 C27 119.2(6) . . ?
C31 C26 C25 120.5(6) . . ?
C27 C26 C25 120.3(6) . . ?
C28 C27 C26 119.3(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 122.3(6) . . ?
C30 C29 O8 116.3(6) . . ?
C28 C29 O8 120.9(6) . . ?
C29 C30 C31 117.1(6) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 H30 121.4 . . ?
C26 C31 C30 122.3(6) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C37 121.3(6) . . ?
C33 C32 O8 124.2(6) . . ?
C37 C32 O8 114.4(6) . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 118.7(6) . . ?
C34 C35 C38 120.6(6) . . ?
C36 C35 C38 120.7(6) . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 118.7(6) . . ?
C32 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
O6 C38 O5 120.5(6) 3_454 3_454 ?
O6 C38 C35 119.4(6) 3_454 . ?
O5 C38 C35 120.0(6) 3_454 . ?
O6 C38 Co2 59.1(3) 3_454 3_454 ?
O5 C38 Co2 61.4(3) 3_454 3_454 ?
C35 C38 Co2 177.2(5) . 3_454 ?
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 O1 2.025(4) 6_677 ?
Co1 O1 2.025(4) . ?
Co1 O3 2.031(4) . ?
Co1 O3 2.031(4) 6_677 ?
Co1 O5 2.214(4) . ?
Co1 O5 2.214(4) 6_677 ?
Co2 O2 2.030(4) . ?
Co2 O4 2.060(4) . ?
Co2 N3 2.091(6) . ?
Co2 O6 2.132(4) . ?
Co2 N3B 2.166(6) . ?
Co2 O5 2.184(4) . ?
Co2 N1 2.224(5) . ?
Co2 C38 2.485(7) 2_665 ?
O1 C18 1.250(7) . ?
O2 C18 1.262(7) . ?
O3 C25 1.261(7) . ?
O4 C25 1.249(7) . ?
O5 C38 1.275(7) 2_665 ?
O6 C38 1.265(7) 2_665 ?
O7 C22 1.365(7) . ?
O7 C22 1.365(7) 10_776 ?
O8 C32 1.389(7) . ?
O8 C29 1.420(7) . ?
N1 C5 1.343(8) . ?
N1 C1 1.348(7) . ?
N2 C8 1.441(8) . ?
N2 C6 1.456(8) . ?
N2 C7 1.485(8) . ?
N4 C15 1.481(5) . ?
N4 C17 1.484(5) . ?
N4 C14 1.507(5) . ?
N4 C17 1.784(16) 6_557 ?
N4B C15B 1.477(5) . ?
N4B C16 1.483(5) . ?
N4B C14B 1.493(5) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(9) . ?
C3 C6 1.501(9) . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.534(14) 12_557 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C8 1.515(12) 12_557 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N3 C9 1.3900 . ?
N3 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C14 1.506(5) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.471(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N3B C9B 1.3900 . ?
N3B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C14B 1.498(5) . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C17 1.620(17) 6_557 ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16 C15 1.471(5) 6_557 ?
C16 N4B 1.483(5) 6_557 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C17 1.31(2) 6_557 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.485(9) . ?
C19 C20 1.367(8) . ?
C19 C24 1.387(8) . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.510(9) . ?
C26 C31 1.353(8) . ?
C26 C27 1.384(8) . ?
C27 C28 1.382(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(8) . ?
C30 C31 1.393(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.367(8) . ?
C32 C37 1.385(8) . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(8) . ?
C35 C38 1.487(9) . ?
C36 C37 1.389(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 O6 1.265(7) 3_454 ?
C38 O5 1.276(7) 3_454 ?
C38 Co2 2.485(7) 3_454 ?
