#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206267.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_7206267
loop_
_publ_author_name
'Lee, Hong-Jyun'
'Cheng, Pi-Yun'
'Chen, Chih-Yuan'
'Shen, Jiun-Shian'
'Nandi, Debkumar'
'Lee, Hon Man'
_publ_section_title
;
 Controlled assembly of an unprecedented 2D + 3D interpenetrated array
 of (4,4)-connected and pcu topologies
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4814
_journal_paper_doi               10.1039/c1ce05247k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C50 H35 Co N11 O3, N O3, H2 O'
_chemical_formula_sum            'C50 H37 Co N12 O7'
_chemical_formula_weight         976.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                66.855(2)
_cell_angle_beta                 87.383(3)
_cell_angle_gamma                86.095(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1791(5)
_cell_length_b                   13.7563(6)
_cell_length_c                   16.5846(8)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.4
_cell_volume                     2129.96(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32065
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0555
_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)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                6482
_reflns_number_total             10957
_reflns_threshold_expression     I>2σ
_cod_data_source_file            c1ce05247k.txt
_cod_data_source_block           2_jen291a
_cod_original_cell_volume        2129.97(17)
_cod_database_code               7206267
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
C1 C 0.9717(3) 1.2626(2) 0.0499(2) 0.0228(7) Uani 1 1 d . . .
H1 H 1.0631 1.2549 0.0379 0.027 Uiso 1 1 calc R . .
C2 C 0.7790(3) 1.3297(2) 0.0646(2) 0.0220(7) Uani 1 1 d . . .
H2 H 0.7094 1.3793 0.0647 0.026 Uiso 1 1 calc R . .
C3 C 0.7658(3) 1.2243(2) 0.0875(2) 0.0216(7) Uani 1 1 d . . .
H3 H 0.6874 1.1873 0.1063 0.026 Uiso 1 1 calc R . .
C4 C 0.9271(3) 1.0705(2) 0.1099(2) 0.0195(6) Uani 1 1 d . . .
C5 C 0.8658(3) 1.0074(2) 0.0755(2) 0.0196(6) Uani 1 1 d . . .
C6 C 0.7817(3) 1.0509(2) 0.0017(2) 0.0248(7) Uani 1 1 d . . .
H6 H 0.7702 1.1256 -0.0280 0.030 Uiso 1 1 calc R . .
C7 C 0.7178(3) 0.9869(2) -0.0267(2) 0.0311(8) Uani 1 1 d . . .
H7 H 0.6636 1.0173 -0.0766 0.037 Uiso 1 1 calc R . .
C8 C 0.7316(3) 0.8751(2) 0.0176(2) 0.0292(8) Uani 1 1 d . . .
H8 H 0.6835 0.8315 -0.0013 0.035 Uiso 1 1 calc R . .
C9 C 0.8129(3) 0.8299(2) 0.0870(2) 0.0237(7) Uani 1 1 d . . .
H9 H 0.8214 0.7550 0.1157 0.028 Uiso 1 1 calc R . .
C10 C 0.8858(3) 0.8941(2) 0.11698(19) 0.0183(6) Uani 1 1 d . . .
C11 C 0.9728(3) 0.8530(2) 0.18600(19) 0.0184(6) Uani 1 1 d . . .
C12 C 1.0435(3) 0.9157(2) 0.21480(19) 0.0198(6) Uani 1 1 d . . .
C13 C 1.1394(3) 0.8719(2) 0.2823(2) 0.0240(7) Uani 1 1 d . . .
H13 H 1.1605 0.7978 0.3054 0.029 Uiso 1 1 calc R . .
C14 C 1.2007(3) 0.9336(3) 0.3140(2) 0.0285(8) Uani 1 1 d . . .
H14 H 1.2655 0.9032 0.3576 0.034 Uiso 1 1 calc R . .
C15 C 1.1676(3) 1.0432(3) 0.2817(2) 0.0292(8) Uani 1 1 d . . .
H15 H 1.2068 1.0853 0.3067 0.035 Uiso 1 1 calc R . .
C16 C 1.0809(3) 1.0901(2) 0.2157(2) 0.0238(7) Uani 1 1 d . . .
H16 H 1.0620 1.1644 0.1945 0.029 Uiso 1 1 calc R . .
C17 C 1.0174(3) 1.0281(2) 0.1775(2) 0.0188(6) Uani 1 1 d . . .
C18 C 0.9484(3) 0.6909(2) 0.31915(19) 0.0168(6) Uani 1 1 d . . .
H18 H 0.8864 0.7220 0.3478 0.020 Uiso 1 1 calc R . .
C19 C 1.0781(3) 0.6690(2) 0.2176(2) 0.0227(7) Uani 1 1 d . . .
H19 H 1.1247 0.6804 0.1639 0.027 Uiso 1 1 calc R . .
C20 C 1.0850(3) 0.5809(2) 0.29241(19) 0.0202(7) Uani 1 1 d . . .
H20 H 1.1372 0.5182 0.2995 0.024 Uiso 1 1 calc R . .
C21 C 0.7549(3) 0.4657(2) 0.41282(19) 0.0157(6) Uani 1 1 d . . .
H21 H 0.8008 0.4938 0.3581 0.019 Uiso 1 1 calc R . .
C22 C 0.7045(3) 0.4134(2) 0.55022(19) 0.0165(6) Uani 1 1 d . . .
H22 H 0.7103 0.3982 0.6110 0.020 Uiso 1 1 calc R . .
C23 C 0.6004(3) 0.3930(2) 0.51233(19) 0.0179(6) Uani 1 1 d . . .
H23 H 0.5215 0.3618 0.5405 0.021 Uiso 1 1 calc R . .
C24 C 0.5575(3) 0.4192(2) 0.35604(19) 0.0169(6) Uani 1 1 d . . .
C25 C 0.5326(3) 0.3186(2) 0.36042(19) 0.0169(6) Uani 1 1 d . . .
C26 C 0.5731(3) 0.2238(2) 0.4311(2) 0.0202(6) Uani 1 1 d . . .
H26 H 0.6171 0.2277 0.4790 0.024 Uiso 1 1 calc R . .
C27 C 0.5500(3) 0.1270(2) 0.4314(2) 0.0251(7) Uani 1 1 d . . .
H27 H 0.5785 0.0644 0.4791 0.030 Uiso 1 1 calc R . .
C28 C 0.4834(3) 0.1193(2) 0.3609(2) 0.0231(7) Uani 1 1 d . . .
H28 H 0.4694 0.0516 0.3613 0.028 Uiso 1 1 calc R . .
C29 C 0.4399(3) 0.2074(2) 0.2932(2) 0.0214(7) Uani 1 1 d . . .
H29 H 0.3937 0.2008 0.2473 0.026 Uiso 1 1 calc R . .
C30 C 0.4627(3) 0.3103(2) 0.28986(19) 0.0170(6) Uani 1 1 d . . .
C31 C 0.4219(3) 0.4031(2) 0.21983(19) 0.0172(6) Uani 1 1 d . . .
C32 C 0.4497(3) 0.5037(2) 0.21481(19) 0.0181(6) Uani 1 1 d . . .
C33 C 0.4159(3) 0.5979(2) 0.1397(2) 0.0221(7) Uani 1 1 d . . .
H33 H 0.3720 0.5931 0.0921 0.026 Uiso 1 1 calc R . .
C34 C 0.4467(3) 0.6943(2) 0.1364(2) 0.0262(7) Uani 1 1 d . . .
H34 H 0.4254 0.7562 0.0859 0.031 Uiso 1 1 calc R . .
C35 C 0.5097(3) 0.7035(2) 0.2069(2) 0.0259(7) Uani 1 1 d . . .
H35 H 0.5280 0.7716 0.2040 0.031 Uiso 1 1 calc R . .
C36 C 0.5446(3) 0.6167(2) 0.2787(2) 0.0216(7) Uani 1 1 d . . .
H36 H 0.5869 0.6247 0.3255 0.026 Uiso 1 1 calc R . .
C37 C 0.5182(3) 0.5131(2) 0.28494(19) 0.0161(6) Uani 1 1 d . . .
C38 C 0.2184(3) 0.4246(2) 0.1368(2) 0.0213(7) Uani 1 1 d . . .
H38 H 0.1613 0.4437 0.1758 0.026 Uiso 1 1 calc R . .
C39 C 0.3953(3) 0.3748(2) 0.0801(2) 0.0237(7) Uani 1 1 d . . .
H39 H 0.4832 0.3531 0.0704 0.028 Uiso 1 1 calc R . .
C40 C 0.2922(3) 0.3906(2) 0.0271(2) 0.0220(7) Uani 1 1 d . . .
H40 H 0.2958 0.3810 -0.0267 0.026 Uiso 1 1 calc R . .
C41 C 1.0045(3) 0.2781(2) 0.49471(19) 0.0154(6) Uani 1 1 d . . .
H41 H 0.9159 0.2712 0.5159 0.019 Uiso 1 1 calc R . .
C42 C 1.1936(3) 0.3402(2) 0.4477(2) 0.0191(6) Uani 1 1 d . . .
H42 H 1.2635 0.3870 0.4297 0.023 Uiso 1 1 calc R . .
C43 C 1.1997(3) 0.2412(2) 0.4478(2) 0.0208(7) Uani 1 1 d . . .
H43 H 1.2726 0.2066 0.4303 0.025 Uiso 1 1 calc R . .
C44 C 1.0379(3) 0.0990(2) 0.48963(19) 0.0173(6) Uani 1 1 d . . .
C45 C 0.9494(3) 0.0926(2) 0.43012(19) 0.0170(6) Uani 1 1 d . . .
C46 C 0.8988(3) 0.1827(2) 0.3586(2) 0.0220(7) Uani 1 1 d . . .
H46 H 0.9234 0.2512 0.3512 0.026 Uiso 1 1 calc R . .
C47 C 0.8161(3) 0.1728(2) 0.3011(2) 0.0239(7) Uani 1 1 d . . .
H47 H 0.7824 0.2341 0.2542 0.029 Uiso 1 1 calc R . .
C48 C 0.7794(3) 0.0710(2) 0.3103(2) 0.0236(7) Uani 1 1 d . . .
H48 H 0.7223 0.0648 0.2690 0.028 Uiso 1 1 calc R . .
C49 C 0.8254(3) -0.0176(2) 0.3777(2) 0.0208(7) Uani 1 1 d . . .
H49 H 0.8001 -0.0851 0.3830 0.025 Uiso 1 1 calc R . .
C50 C 0.9110(3) -0.0103(2) 0.44041(19) 0.0179(6) Uani 1 1 d . . .
Co1 Co 1.0000 0.5000 0.5000 0.01226(13) Uani 1 2 d S . .
Co2 Co 0.0000 0.5000 0.0000 0.01610(14) Uani 1 2 d S . .
N1 N 0.9083(2) 1.35403(18) 0.04112(16) 0.0207(6) Uani 1 1 d . . .
N2 N 0.8894(2) 1.18231(18) 0.07796(17) 0.0213(6) Uani 1 1 d . . .
N3 N 0.9885(2) 0.73925(17) 0.23521(16) 0.0185(5) Uani 1 1 d . . .
N4 N 1.0054(2) 0.59513(17) 0.35723(15) 0.0156(5) Uani 1 1 d . . .
N5 N 0.8011(2) 0.45919(16) 0.48808(15) 0.0138(5) Uani 1 1 d . . .
N6 N 0.6332(2) 0.42709(17) 0.42412(15) 0.0163(5) Uani 1 1 d . . .
N7 N 0.3482(2) 0.39621(18) 0.15077(16) 0.0195(5) Uani 1 1 d . . .
N8 N 0.1813(2) 0.42260(18) 0.06244(16) 0.0194(5) Uani 1 1 d . . .
N9 N 1.0719(2) 0.36305(16) 0.47730(15) 0.0151(5) Uani 1 1 d . . .
N10 N 1.0792(2) 0.20178(17) 0.47821(16) 0.0172(5) Uani 1 1 d . . .
N11 N -0.1170(3) 0.4928(2) 0.17779(19) 0.0330(7) Uani 1 1 d . . .
N12 N 0.6064(3) 0.8363(2) 0.3289(2) 0.0293(6) Uani 1 1 d . . .
O1 O -0.0667(2) 0.54699(16) 0.10267(14) 0.0291(5) Uani 1 1 d . . .
O2 O -0.2121(3) 0.5359(3) 0.2015(2) 0.1174(17) Uani 1 1 d . . .
O3 O -0.0649(3) 0.4131(2) 0.2269(2) 0.0630(9) Uani 1 1 d . . .
O4 O 0.6751(3) 0.8776(2) 0.26033(17) 0.0471(7) Uani 1 1 d . . .
O5 O 0.6485(2) 0.75259(19) 0.38743(17) 0.0401(6) Uani 1 1 d . . .
O6 O 0.4998(3) 0.8789(2) 0.3380(2) 0.0602(8) Uani 1 1 d . . .
O7 O 0.5153(3) 0.0613(2) 0.15124(19) 0.0596(8) Uani 1 1 d . . .
H7A H 0.5211 0.0173 0.1814 0.085 Uiso 1 1 d . . .
H7B H 0.4194 0.0650 0.1700 0.050 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 C1 N2 111.3(3) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 110.1(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C17 C4 C5 122.3(3) . . ?
C17 C4 N2 118.8(2) . . ?
C5 C4 N2 118.8(2) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 C10 119.0(3) . . ?
C6 C5 C10 118.4(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 123.5(3) . . ?
C11 C10 C5 117.8(3) . . ?
C9 C10 C5 118.7(3) . . ?
C10 C11 C12 123.3(3) . . ?
C10 C11 N3 120.2(2) . . ?
C12 C11 N3 116.4(2) . . ?
C11 C12 C17 118.9(3) . . ?
C11 C12 C13 122.5(3) . . ?
C17 C12 C13 118.6(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C4 C17 C12 118.3(3) . . ?
C4 C17 C16 124.0(3) . . ?
C12 C17 C16 117.6(3) . . ?
N4 C18 N3 112.1(2) . . ?
N4 C18 H18 123.9 . . ?
N3 C18 H18 123.9 . . ?
C20 C19 N3 105.8(3) . . ?
C20 C19 H19 127.1 . . ?
N3 C19 H19 127.1 . . ?
C19 C20 N4 110.3(2) . . ?
C19 C20 H20 124.9 . . ?
N4 C20 H20 124.9 . . ?
N5 C21 N6 111.0(3) . . ?
N5 C21 H21 124.5 . . ?
N6 C21 H21 124.5 . . ?
C23 C22 N5 110.5(3) . . ?
C23 C22 H22 124.8 . . ?
N5 C22 H22 124.8 . . ?
C22 C23 N6 105.5(3) . . ?
C22 C23 H23 127.2 . . ?
N6 C23 H23 127.2 . . ?
C25 C24 C37 122.7(2) . . ?
C25 C24 N6 118.5(2) . . ?
C37 C24 N6 118.6(2) . . ?
C24 C25 C26 123.0(3) . . ?
C24 C25 C30 118.7(3) . . ?
C26 C25 C30 118.3(2) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 122.3(2) . . ?
C31 C30 C25 118.9(2) . . ?
C29 C30 C25 118.7(3) . . ?
C30 C31 C32 122.2(2) . . ?
C30 C31 N7 119.5(2) . . ?
C32 C31 N7 118.3(2) . . ?
C31 C32 C37 119.5(3) . . ?
C31 C32 C33 121.7(3) . . ?
C37 C32 C33 118.8(2) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C24 C37 C36 123.5(3) . . ?
C24 C37 C32 118.1(2) . . ?
C36 C37 C32 118.5(3) . . ?
N8 C38 N7 111.6(3) . . ?
N8 C38 H38 124.2 . . ?
N7 C38 H38 124.2 . . ?
C40 C39 N7 106.5(3) . . ?
C40 C39 H39 126.7 . . ?
N7 C39 H39 126.7 . . ?
C39 C40 N8 110.0(3) . . ?
C39 C40 H40 125.0 . . ?
N8 C40 H40 125.0 . . ?
N9 C41 N10 110.8(2) . . ?
N9 C41 H41 124.6 . . ?
N10 C41 H41 124.6 . . ?
C43 C42 N9 110.4(3) . . ?
C43 C42 H42 124.8 . . ?
N9 C42 H42 124.8 . . ?
C42 C43 N10 105.8(2) . . ?
C42 C43 H43 127.1 . . ?
N10 C43 H43 127.1 . . ?
C45 C44 C50 123.2(2) . 2_756 ?
C45 C44 N10 118.4(2) . . ?
C50 C44 N10 118.3(2) 2_756 . ?
C44 C45 C46 123.0(2) . . ?
C44 C45 C50 118.3(2) . . ?
C46 C45 C50 118.6(2) . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C44 C50 C49 123.0(2) 2_756 . ?
C44 C50 C45 118.5(2) 2_756 . ?
C49 C50 C45 118.5(2) . . ?
N9 Co1 N9 179.999(1) . 2_766 ?
N9 Co1 N5 91.71(8) . 2_766 ?
N9 Co1 N5 88.29(8) 2_766 2_766 ?
N9 Co1 N5 88.29(8) . . ?
N9 Co1 N5 91.71(8) 2_766 . ?
N5 Co1 N5 179.999(1) 2_766 . ?
N9 Co1 N4 89.95(8) . . ?
N9 Co1 N4 90.05(8) 2_766 . ?
N5 Co1 N4 90.95(8) 2_766 . ?
N5 Co1 N4 89.05(8) . . ?
N9 Co1 N4 90.05(8) . 2_766 ?
N9 Co1 N4 89.95(8) 2_766 2_766 ?
N5 Co1 N4 89.05(8) 2_766 2_766 ?
N5 Co1 N4 90.95(8) . 2_766 ?
N4 Co1 N4 179.998(1) . 2_766 ?
O1 Co2 O1 180.0 2_565 . ?
O1 Co2 N1 99.19(9) 2_565 2_675 ?
O1 Co2 N1 80.81(9) . 2_675 ?
O1 Co2 N1 80.81(9) 2_565 1_445 ?
O1 Co2 N1 99.19(9) . 1_445 ?
N1 Co2 N1 180.00(14) 2_675 1_445 ?
O1 Co2 N8 85.16(8) 2_565 . ?
O1 Co2 N8 94.84(8) . . ?
N1 Co2 N8 88.08(9) 2_675 . ?
N1 Co2 N8 91.92(9) 1_445 . ?
O1 Co2 N8 94.84(8) 2_565 2_565 ?
O1 Co2 N8 85.16(8) . 2_565 ?
N1 Co2 N8 91.92(9) 2_675 2_565 ?
N1 Co2 N8 88.08(9) 1_445 2_565 ?
N8 Co2 N8 180.00(6) . 2_565 ?
C1 N1 C2 105.2(2) . . ?
C1 N1 Co2 123.9(2) . 1_665 ?
C2 N1 Co2 130.85(18) . 1_665 ?
C1 N2 C3 107.4(2) . . ?
C1 N2 C4 126.4(2) . . ?
C3 N2 C4 125.1(2) . . ?
C18 N3 C19 106.8(2) . . ?
C18 N3 C11 123.3(2) . . ?
C19 N3 C11 127.0(2) . . ?
C18 N4 C20 104.9(2) . . ?
C18 N4 Co1 124.43(19) . . ?
C20 N4 Co1 129.45(17) . . ?
C21 N5 C22 105.5(2) . . ?
C21 N5 Co1 122.42(19) . . ?
C22 N5 Co1 131.74(18) . . ?
C21 N6 C23 107.5(2) . . ?
C21 N6 C24 125.1(2) . . ?
C23 N6 C24 127.3(2) . . ?
C38 N7 C39 106.4(2) . . ?
C38 N7 C31 125.0(2) . . ?
C39 N7 C31 128.0(2) . . ?
C38 N8 C40 105.6(2) . . ?
C38 N8 Co2 122.74(19) . . ?
C40 N8 Co2 129.34(19) . . ?
C41 N9 C42 105.5(2) . . ?
C41 N9 Co1 124.52(19) . . ?
C42 N9 Co1 129.86(18) . . ?
C41 N10 C43 107.5(2) . . ?
C41 N10 C44 126.1(2) . . ?
C43 N10 C44 126.4(2) . . ?
O3 N11 O2 121.3(3) . . ?
O3 N11 O1 122.1(3) . . ?
O2 N11 O1 115.8(3) . . ?
O6 N12 O5 120.7(3) . . ?
O6 N12 O4 120.3(3) . . ?
O5 N12 O4 119.1(3) . . ?
N11 O1 Co2 130.02(19) . . ?
H7A O7 H7B 87.9 . . ?
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 N1 1.332(3) . ?
C1 N2 1.351(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(4) . ?
C2 N1 1.380(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C17 1.397(4) . ?
C4 C5 1.401(4) . ?
C4 N2 1.447(3) . ?
C5 C6 1.428(4) . ?
C5 C10 1.439(4) . ?
C6 C7 1.361(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.390(4) . ?
C11 N3 1.454(3) . ?
C12 C17 1.432(4) . ?
C12 C13 1.435(4) . ?
C13 C14 1.355(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.443(4) . ?
C16 H16 0.9500 . ?
C18 N4 1.321(3) . ?
C18 N3 1.343(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.352(4) . ?
C19 N3 1.389(3) . ?
C19 H19 0.9500 . ?
C20 N4 1.384(4) . ?
C20 H20 0.9500 . ?
C21 N5 1.322(3) . ?
C21 N6 1.357(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(4) . ?
C22 N5 1.381(4) . ?
C22 H22 0.9500 . ?
C23 N6 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(4) . ?
C24 C37 1.412(4) . ?
C24 N6 1.438(3) . ?
C25 C26 1.420(4) . ?
C25 C30 1.442(4) . ?
C26 C27 1.366(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.352(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(4) . ?
C31 C32 1.401(4) . ?
C31 N7 1.434(3) . ?
C32 C37 1.435(4) . ?
C32 C33 1.436(4) . ?
C33 C34 1.363(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.412(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.353(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.432(4) . ?
C36 H36 0.9500 . ?
C38 N8 1.318(4) . ?
C38 N7 1.356(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.351(4) . ?
C39 N7 1.376(4) . ?
C39 H39 0.9500 . ?
C40 N8 1.373(4) . ?
C40 H40 0.9500 . ?
C41 N9 1.322(3) . ?
C41 N10 1.361(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.358(4) . ?
C42 N9 1.373(3) . ?
C42 H42 0.9500 . ?
C43 N10 1.369(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(4) . ?
C44 C50 1.400(4) 2_756 ?
C44 N10 1.441(3) . ?
C45 C46 1.422(4) . ?
C45 C50 1.437(4) . ?
C46 C47 1.353(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.421(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(4) . ?
C49 H49 0.9500 . ?
C50 C44 1.400(4) 2_756 ?
Co1 N9 2.138(2) . ?
Co1 N9 2.138(2) 2_766 ?
Co1 N5 2.176(2) 2_766 ?
Co1 N5 2.176(2) . ?
Co1 N4 2.210(2) . ?
Co1 N4 2.210(2) 2_766 ?
Co2 O1 2.116(2) 2_565 ?
Co2 O1 2.116(2) . ?
Co2 N1 2.119(2) 2_675 ?
Co2 N1 2.119(2) 1_445 ?
Co2 N8 2.157(2) . ?
Co2 N8 2.157(2) 2_565 ?
N1 Co2 2.119(2) 1_665 ?
N11 O3 1.186(3) . ?
N11 O2 1.230(4) . ?
N11 O1 1.278(3) . ?
N12 O6 1.230(3) . ?
N12 O5 1.242(3) . ?
N12 O4 1.256(3) . ?
O7 H7A 0.6164 . ?
O7 H7B 1.0154 . ?
