#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502177.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_4502177
loop_
_publ_author_name
'Zhang, Wei-Hong'
'Wang, Yao-Yu'
'Lermontova, Elmira Kh.'
'Yang, Guo-Ping'
'Liu, Bin'
'Jin, Jun-Cheng'
'Dong, Zhe'
'Shi, Qi-Zhen'
_publ_section_title
;
 Interaction of 1,3-Adamantanediacetic Acid (H2ADA) and Ditopic Pyridyl
 Subunits with Cobalt Nitrate under Hydrothermal Conditions: pH Influence,
 Crystal Structures, and Their Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              76
_journal_paper_doi               10.1021/cg900285b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C41 H50 Co2 N2 O8'
_chemical_formula_sum            'C41 H50 Co2 N2 O8'
_chemical_formula_weight         816.69
_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                101.821(7)
_cell_angle_beta                 105.594(8)
_cell_angle_gamma                103.570(7)
_cell_formula_units_Z            2
_cell_length_a                   11.856(5)
_cell_length_b                   12.173(6)
_cell_length_c                   14.037(6)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.875
_cell_measurement_theta_min      2.775
_cell_volume                     1817.5(14)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0087(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0795
_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)+(0.1185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                3440
_reflns_number_total             6526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900285b_si_001.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1817.6(14)
_cod_database_code               4502177
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
N2 N 0.2268(5) 1.0863(5) 0.9576(4) 0.0472(14) Uani 1 1 d . . .
C12 C 0.1200(6) 1.0242(6) 0.8855(5) 0.0462(17) Uani 1 1 d . . .
H12 H 0.0496 1.0415 0.8921 0.055 Uiso 1 1 calc R . .
C11 C 0.3271(7) 1.0607(6) 0.9478(5) 0.0536(19) Uani 1 1 d . . .
H11 H 0.4030 1.1029 0.9980 0.064 Uiso 1 1 calc R . .
C10 C 0.3213(7) 0.9737(6) 0.8654(6) 0.0548(19) Uani 1 1 d . . .
H10 H 0.3927 0.9575 0.8605 0.066 Uiso 1 1 calc R . .
C13 C 0.1072(7) 0.9354(6) 0.8012(5) 0.057(2) Uani 1 1 d . . .
H13 H 0.0301 0.8932 0.7528 0.069 Uiso 1 1 calc R . .
C9 C 0.2097(8) 0.9106(6) 0.7900(5) 0.0535(19) Uani 1 1 d . . .
C8 C 0.2024(9) 0.8221(7) 0.6952(7) 0.083(3) Uani 1 1 d D . .
H8C H 0.2713 0.7913 0.7124 0.099 Uiso 0.50 1 calc PR A 2
H8D H 0.1276 0.7569 0.6754 0.099 Uiso 0.50 1 calc PR A 2
H8A H 0.1210 0.7956 0.6456 0.099 Uiso 0.50 1 d PR A 1
H8B H 0.2217 0.7550 0.7130 0.099 Uiso 0.50 1 d PR A 1
O4 O -0.2285(4) -0.1431(4) -0.1933(3) 0.0514(12) Uani 1 1 d . . .
C41 C -0.3133(7) -0.0909(6) -0.2161(5) 0.0465(17) Uani 1 1 d . . .
C40 C -0.2886(6) 0.0013(6) -0.2705(5) 0.0494(18) Uani 1 1 d . . .
H40A H -0.3565 -0.0190 -0.3343 0.059 Uiso 1 1 calc R . .
H40B H -0.2148 0.0014 -0.2881 0.059 Uiso 1 1 calc R . .
O7 O 0.5848(4) 0.6126(4) 0.7132(3) 0.0528(12) Uani 1 1 d . . .
O8 O 0.6080(4) 0.6643(4) 0.8805(3) 0.0541(12) Uani 1 1 d . . .
C27 C 0.5431(6) 0.6285(6) 0.7880(5) 0.0440(16) Uani 1 1 d . . .
Co1 Co 0.25571(7) 0.32113(7) 0.31055(6) 0.0337(3) Uani 1 1 d . . .
Co2 Co 0.24015(7) 0.21292(7) 0.08136(6) 0.0314(3) Uani 1 1 d . . .
O2 O 0.1073(4) 0.3260(4) 0.2011(3) 0.0593(14) Uani 1 1 d . . .
O1 O 0.0908(4) 0.2568(4) 0.0384(3) 0.0560(13) Uani 1 1 d . . .
N1 N 0.2684(5) 0.4870(5) 0.4035(4) 0.0446(14) Uani 1 1 d . . .
O5 O 0.3258(5) 0.2551(4) 0.4245(4) 0.0628(14) Uani 1 1 d . . .
C17 C 0.3267(6) 0.3897(6) 0.6528(5) 0.0402(15) Uani 1 1 d . . .
H17A H 0.2982 0.4151 0.5920 0.048 Uiso 1 1 calc R . .
H17B H 0.4097 0.3867 0.6606 0.048 Uiso 1 1 calc R . .
O3 O -0.4064(5) -0.1155(5) -0.1921(4) 0.0655(15) Uani 1 1 d . . .
C39 C -0.1822(6) 0.1557(5) -0.0954(4) 0.0384(15) Uani 1 1 d . . .
H39A H -0.1043 0.1461 -0.0989 0.046 Uiso 1 1 calc R . .
H39B H -0.2150 0.1009 -0.0610 0.046 Uiso 1 1 calc R . .
C38 C -0.2716(6) 0.1271(5) -0.2045(5) 0.0394(15) Uani 1 1 d . . .
C19 C 0.3764(6) 0.4393(6) 0.8441(5) 0.0470(17) Uani 1 1 d . . .
H19A H 0.4600 0.4376 0.8539 0.056 Uiso 1 1 calc R . .
H19B H 0.3763 0.4943 0.9048 0.056 Uiso 1 1 calc R . .
C37 C -0.2221(6) 0.2138(5) -0.2569(5) 0.0447(17) Uani 1 1 d . . .
H37A H -0.2792 0.1964 -0.3261 0.054 Uiso 1 1 calc R . .
H37B H -0.1443 0.2063 -0.2626 0.054 Uiso 1 1 calc R . .
C29 C -0.0756(6) 0.3119(6) 0.0795(5) 0.0437(16) Uani 1 1 d . . .
H29A H -0.0640 0.3941 0.1118 0.052 Uiso 1 1 calc R . .
H29B H -0.1218 0.2661 0.1134 0.052 Uiso 1 1 calc R . .
C28 C 0.0491(6) 0.2959(6) 0.1077(5) 0.0443(16) Uani 1 1 d . . .
C35 C -0.2032(7) 0.3399(6) -0.1960(5) 0.0491(17) Uani 1 1 d . . .
H35 H -0.1709 0.3956 -0.2309 0.059 Uiso 1 1 calc R . .
C18 C 0.3290(6) 0.4796(6) 0.7476(5) 0.0415(16) Uani 1 1 d . . .
C30 C -0.1604(6) 0.2828(5) -0.0322(5) 0.0391(15) Uani 1 1 d . . .
C26 C 0.4055(6) 0.6043(6) 0.7617(5) 0.0434(16) Uani 1 1 d . . .
H26A H 0.3751 0.6249 0.6986 0.052 Uiso 1 1 calc R . .
H26B H 0.3912 0.6569 0.8160 0.052 Uiso 1 1 calc R . .
C16 C 0.2435(6) 0.2667(6) 0.6373(5) 0.0405(16) Uani 1 1 d . . .
C24 C 0.1970(6) 0.4802(6) 0.7341(5) 0.0464(17) Uani 1 1 d . . .
H24A H 0.1959 0.5368 0.7934 0.056 Uiso 1 1 calc R . .
H24B H 0.1652 0.5042 0.6731 0.056 Uiso 1 1 calc R . .
C33 C -0.3765(6) 0.2640(6) -0.1348(5) 0.0491(18) Uani 1 1 d . . .
H33 H -0.4552 0.2716 -0.1294 0.059 Uiso 1 1 calc R . .
C20 C 0.2898(6) 0.2271(6) 0.7344(5) 0.0493(18) Uani 1 1 d . . .
H20A H 0.2360 0.1499 0.7266 0.059 Uiso 1 1 calc R . .
H20B H 0.3719 0.2213 0.7427 0.059 Uiso 1 1 calc R . .
C31 C -0.1138(6) 0.3670(6) -0.0877(5) 0.0451(17) Uani 1 1 d . . .
H31A H -0.0347 0.3616 -0.0916 0.054 Uiso 1 1 calc R . .
H31B H -0.1020 0.4470 -0.0491 0.054 Uiso 1 1 calc R . .
C32 C -0.2850(6) 0.2907(6) -0.0277(5) 0.0475(17) Uani 1 1 d . . .
H32A H -0.3166 0.2352 0.0066 0.057 Uiso 1 1 calc R . .
H32B H -0.2755 0.3694 0.0125 0.057 Uiso 1 1 calc R . .
C36 C -0.3953(6) 0.1391(6) -0.1968(5) 0.0511(18) Uani 1 1 d . . .
H36A H -0.4537 0.1218 -0.2654 0.061 Uiso 1 1 calc R . .
H36B H -0.4285 0.0833 -0.1634 0.061 Uiso 1 1 calc R . .
C1 C 0.3726(7) 0.5725(6) 0.4452(5) 0.0456(17) Uani 1 1 d . . .
H1 H 0.4441 0.5564 0.4402 0.055 Uiso 1 1 calc R . .
C34 C -0.3267(7) 0.3505(7) -0.1880(6) 0.061(2) Uani 1 1 d . . .
H34A H -0.3158 0.4301 -0.1491 0.074 Uiso 1 1 calc R . .
H34B H -0.3848 0.3344 -0.2565 0.074 Uiso 1 1 calc R . .
C25 C 0.2920(6) 0.3153(6) 0.8293(5) 0.0467(17) Uani 1 1 d . . .
H25 H 0.3223 0.2895 0.8903 0.056 Uiso 1 1 calc R . .
C3 C 0.1692(8) 0.6206(7) 0.4645(6) 0.062(2) Uani 1 1 d . B .
H3 H 0.0972 0.6327 0.4722 0.074 Uiso 1 1 calc R . .
C23 C 0.1134(6) 0.2724(6) 0.6275(5) 0.0527(18) Uani 1 1 d . . .
H23A H 0.0809 0.2969 0.5670 0.063 Uiso 1 1 calc R . .
H23B H 0.0600 0.1948 0.6192 0.063 Uiso 1 1 calc R . .
C2 C 0.1667(7) 0.5097(7) 0.4125(5) 0.058(2) Uani 1 1 d . . .
H2 H 0.0921 0.4496 0.3831 0.070 Uiso 1 1 calc R . .
C5 C 0.3814(8) 0.6864(7) 0.4965(6) 0.063(2) Uani 1 1 d . B .
H5 H 0.4572 0.7448 0.5253 0.075 Uiso 1 1 calc R . .
C22 C 0.1160(6) 0.3594(7) 0.7234(5) 0.0538(19) Uani 1 1 d . . .
H22 H 0.0323 0.3625 0.7159 0.065 Uiso 1 1 calc R . .
C21 C 0.1629(7) 0.3199(7) 0.8171(6) 0.063(2) Uani 1 1 d . . .
H21A H 0.1097 0.2424 0.8094 0.076 Uiso 1 1 calc R . .
H21B H 0.1628 0.3745 0.8780 0.076 Uiso 1 1 calc R . .
C4 C 0.2753(8) 0.7115(7) 0.5042(6) 0.059(2) Uani 1 1 d . . .
O6 O 0.1303(5) 0.2289(5) 0.3990(4) 0.0704(16) Uani 1 1 d . . .
C15 C 0.2459(7) 0.1770(6) 0.5433(5) 0.0503(18) Uani 1 1 d . . .
H15A H 0.3233 0.1595 0.5610 0.060 Uiso 1 1 calc R . .
H15B H 0.1802 0.1043 0.5269 0.060 Uiso 1 1 calc R . .
C14 C 0.2313(8) 0.2213(6) 0.4497(5) 0.0517(19) Uani 1 1 d . . .
C6 C 0.2563(17) 0.8306(14) 0.5278(11) 0.059(5) Uiso 0.50 1 d PD B 1
H6A H 0.1703 0.8231 0.4963 0.071 Uiso 0.50 1 calc PR B 1
H6B H 0.3047 0.8826 0.4996 0.071 Uiso 0.50 1 calc PR B 1
C7 C 0.2958(19) 0.8827(15) 0.6455(11) 0.063(5) Uani 0.50 1 d PD B 1
H7A H 0.3043 0.9663 0.6610 0.076 Uiso 0.50 1 calc PR B 1
H7B H 0.3758 0.8747 0.6770 0.076 Uiso 0.50 1 calc PR B 1
C6A C 0.3110(18) 0.8453(18) 0.5677(18) 0.080(6) Uiso 0.50 1 d PD B 2
H6C H 0.3856 0.8653 0.6261 0.097 Uiso 0.50 1 calc PR B 2
H6D H 0.3265 0.8956 0.5243 0.097 Uiso 0.50 1 calc PR B 2
C7A C 0.203(2) 0.8664(19) 0.6070(14) 0.078(6) Uani 0.50 1 d PD B 2
H7C H 0.2132 0.9502 0.6261 0.094 Uiso 0.50 1 calc PR B 2
H7D H 0.1254 0.8270 0.5517 0.094 Uiso 0.50 1 calc PR B 2
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
C12 N2 C11 117.8(6) . .
C12 N2 Co2 122.1(5) . 1_566
C11 N2 Co2 120.1(5) . 1_566
N2 C12 C13 123.6(6) . .
N2 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
N2 C11 C10 121.7(7) . .
N2 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C10 C9 120.0(7) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C9 C13 C12 118.7(7) . .
C9 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C13 C9 C10 118.2(6) . .
C13 C9 C8 120.8(7) . .
C10 C9 C8 120.9(7) . .
C7A C8 C9 115.3(10) . .
C9 C8 C7 108.7(8) . .
C7A C8 H8C 108.4 . .
C9 C8 H8C 108.4 . .
C7 C8 H8C 74.7 . .
C7A C8 H8D 108.4 . .
C9 C8 H8D 108.4 . .
C7 C8 H8D 139.6 . .
H8C C8 H8D 107.5 . .
C7A C8 H8A 70.0 . .
C9 C8 H8A 110.5 . .
C7 C8 H8A 108.6 . .
C7A C8 H8B 132.1 . .
C9 C8 H8B 109.8 . .
C7 C8 H8B 110.8 . .
H8A C8 H8B 108.4 . .
C41 O4 Co2 111.3(4) . 2
C41 O4 Co1 116.9(4) . 2
Co2 O4 Co1 94.40(19) 2 2
O3 C41 O4 121.3(7) . .
O3 C41 C40 122.2(6) . .
O4 C41 C40 116.4(7) . .
C41 C40 C38 112.9(5) . .
C41 C40 H40A 109.0 . .
C38 C40 H40A 109.0 . .
C41 C40 H40B 109.0 . .
C38 C40 H40B 109.0 . .
H40A C40 H40B 107.8 . .
C27 O7 Co1 136.3(5) . 2_666
C27 O8 Co2 117.4(4) . 2_666
O8 C27 O7 124.3(7) . .
O8 C27 C26 118.1(6) . .
O7 C27 C26 117.6(6) . .
O5 Co1 O7 96.7(2) . 2_666
O5 Co1 O2 149.1(2) . .
O7 Co1 O2 112.8(2) 2_666 .
O5 Co1 N1 97.8(2) . .
O7 Co1 N1 92.3(2) 2_666 .
O2 Co1 N1 90.3(2) . .
O5 Co1 O4 88.21(18) . 2
O7 Co1 O4 88.24(17) 2_666 2
O2 Co1 O4 83.86(18) . 2
N1 Co1 O4 173.84(18) . 2
O5 Co1 O6 58.43(19) . .
O7 Co1 O6 154.92(19) 2_666 .
O2 Co1 O6 92.3(2) . .
N1 Co1 O6 88.5(2) . .
O4 Co1 O6 93.58(18) 2 .
O8 Co2 O1 116.3(2) 2_666 .
O8 Co2 O4 112.01(19) 2_666 2
O1 Co2 O4 105.9(2) . 2
O8 Co2 N2 108.9(2) 2_666 1_544
O1 Co2 N2 104.3(2) . 1_544
O4 Co2 N2 109.0(2) 2 1_544
C28 O2 Co1 145.5(5) . .
C28 O1 Co2 117.5(4) . .
C1 N1 C2 118.4(6) . .
C1 N1 Co1 121.7(4) . .
C2 N1 Co1 119.7(5) . .
C14 O5 Co1 99.8(5) . .
C16 C17 C18 112.2(5) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C38 C39 C30 111.4(5) . .
C38 C39 H39A 109.3 . .
C30 C39 H39A 109.3 . .
C38 C39 H39B 109.3 . .
C30 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
C37 C38 C39 109.3(5) . .
C37 C38 C36 109.0(5) . .
C39 C38 C36 108.3(5) . .
C37 C38 C40 107.9(5) . .
C39 C38 C40 111.6(5) . .
C36 C38 C40 110.8(5) . .
C25 C19 C18 109.0(5) . .
C25 C19 H19A 109.9 . .
C18 C19 H19A 109.9 . .
C25 C19 H19B 109.9 . .
C18 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C38 C37 C35 110.7(5) . .
C38 C37 H37A 109.5 . .
C35 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C28 C29 C30 123.5(5) . .
C28 C29 H29A 106.5 . .
C30 C29 H29A 106.5 . .
C28 C29 H29B 106.5 . .
C30 C29 H29B 106.5 . .
H29A C29 H29B 106.5 . .
O2 C28 O1 123.8(6) . .
O2 C28 C29 115.7(6) . .
O1 C28 C29 120.6(6) . .
C31 C35 C37 109.4(5) . .
C31 C35 C34 108.5(6) . .
C37 C35 C34 108.9(6) . .
C31 C35 H35 110.0 . .
C37 C35 H35 110.0 . .
C34 C35 H35 110.0 . .
C26 C18 C24 107.6(5) . .
C26 C18 C17 113.4(5) . .
C24 C18 C17 107.9(5) . .
C26 C18 C19 110.6(5) . .
C24 C18 C19 108.4(5) . .
C17 C18 C19 108.8(5) . .
C31 C30 C32 108.9(5) . .
C31 C30 C29 112.6(5) . .
C32 C30 C29 107.0(5) . .
C31 C30 C39 109.0(5) . .
C32 C30 C39 106.5(5) . .
C29 C30 C39 112.5(5) . .
C27 C26 C18 117.3(5) . .
C27 C26 H26A 108.0 . .
C18 C26 H26A 108.0 . .
C27 C26 H26B 108.0 . .
C18 C26 H26B 108.0 . .
H26A C26 H26B 107.2 . .
C17 C16 C23 108.9(5) . .
C17 C16 C15 111.2(5) . .
C23 C16 C15 112.2(5) . .
C17 C16 C20 108.7(5) . .
C23 C16 C20 107.2(5) . .
C15 C16 C20 108.5(5) . .
C22 C24 C18 110.6(5) . .
C22 C24 H24A 109.5 . .
C18 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C34 C33 C32 109.1(6) . .
C34 C33 C36 109.6(6) . .
C32 C33 C36 109.5(6) . .
C34 C33 H33 109.6 . .
C32 C33 H33 109.6 . .
C36 C33 H33 109.6 . .
C25 C20 C16 110.0(5) . .
C25 C20 H20A 109.7 . .
C16 C20 H20A 109.7 . .
C25 C20 H20B 109.7 . .
C16 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
C30 C31 C35 111.3(5) . .
C30 C31 H31A 109.4 . .
C35 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C35 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C33 C32 C30 111.5(5) . .
C33 C32 H32A 109.3 . .
C30 C32 H32A 109.3 . .
C33 C32 H32B 109.3 . .
C30 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C33 C36 C38 109.5(5) . .
C33 C36 H36A 109.8 . .
C38 C36 H36A 109.8 . .
C33 C36 H36B 109.8 . .
C38 C36 H36B 109.8 . .
H36A C36 H36B 108.2 . .
N1 C1 C5 123.0(7) . .
N1 C1 H1 118.5 . .
C5 C1 H1 118.5 . .
C33 C34 C35 109.8(6) . .
C33 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C21 C25 C20 109.1(6) . .
C21 C25 C19 109.4(6) . .
C20 C25 C19 111.2(5) . .
C21 C25 H25 109.1 . .
C20 C25 H25 109.1 . .
C19 C25 H25 109.1 . .
C4 C3 C2 120.7(7) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C22 C23 C16 110.0(5) . .
C22 C23 H23A 109.7 . .
C16 C23 H23A 109.7 . .
C22 C23 H23B 109.7 . .
C16 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
N1 C2 C3 121.7(8) . .
N1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C5 C1 119.0(7) . .
C4 C5 H5 120.5 . .
C1 C5 H5 120.5 . .
C21 C22 C24 110.7(6) . .
C21 C22 C23 109.9(6) . .
C24 C22 C23 109.2(6) . .
C21 C22 H22 109.0 . .
C24 C22 H22 109.0 . .
C23 C22 H22 109.0 . .
C22 C21 C25 109.2(6) . .
C22 C21 H21A 109.8 . .
C25 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C25 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C3 C4 C5 117.0(7) . .
C3 C4 C6 113.7(10) . .
C5 C4 C6 127.6(10) . .
C3 C4 C6A 134.0(9) . .
C5 C4 C6A 108.8(9) . .
C14 O6 Co1 81.6(4) . .
C14 C15 C16 112.7(6) . .
C14 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
C14 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
O6 C14 O5 120.0(7) . .
O6 C14 C15 121.9(7) . .
O5 C14 C15 118.1(7) . .
C4 C6 C7 109.2(12) . .
C4 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
C4 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C6 C7 C8 113.7(15) . .
C6 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7A C6A C4 109.8(14) . .
C7A C6A H6C 109.7 . .
C4 C6A H6C 109.7 . .
C7A C6A H6D 109.7 . .
C4 C6A H6D 109.7 . .
H6C C6A H6D 108.2 . .
C8 C7A C6A 111.1(17) . .
C8 C7A H7C 109.4 . .
C6A C7A H7C 109.4 . .
C8 C7A H7D 109.4 . .
C6A C7A H7D 109.4 . .
H7C C7A H7D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C12 1.322(8) .
N2 C11 1.332(8) .
N2 Co2 2.014(5) 1_566
C12 C13 1.377(9) .
C12 H12 0.9300 .
C11 C10 1.373(9) .
C11 H11 0.9300 .
C10 C9 1.378(10) .
C10 H10 0.9300 .
C13 C9 1.359(10) .
C13 H13 0.9300 .
C9 C8 1.499(9) .
C8 C7A 1.45(2) .
C8 C7 1.581(17) .
C8 H8C 0.9700 .
C8 H8D 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
O4 C41 1.314(8) .
O4 Co2 1.954(5) 2
O4 Co1 2.331(5) 2
C41 O3 1.229(8) .
C41 C40 1.499(9) .
C40 C38 1.555(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O7 C27 1.275(7) .
O7 Co1 2.018(5) 2_666
O8 C27 1.242(7) .
O8 Co2 1.912(5) 2_666
C27 C26 1.513(9) .
Co1 O5 2.005(5) .
Co1 O7 2.018(5) 2_666
Co1 O2 2.023(5) .
Co1 N1 2.115(6) .
Co1 O4 2.331(5) 2
Co1 O6 2.408(6) .
Co2 O8 1.912(5) 2_666
Co2 O1 1.945(5) .
Co2 O4 1.954(5) 2
Co2 N2 2.014(5) 1_544
O2 C28 1.236(7) .
O1 C28 1.265(7) .
N1 C1 1.307(8) .
N1 C2 1.330(9) .
O5 C14 1.267(8) .
C17 C16 1.523(9) .
C17 C18 1.530(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C39 C38 1.525(8) .
C39 C30 1.541(8) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C38 C37 1.503(8) .
C38 C36 1.538(9) .
C19 C25 1.541(9) .
C19 C18 1.543(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C37 C35 1.528(9) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C29 C28 1.495(9) .
C29 C30 1.533(8) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C35 C31 1.519(9) .
C35 C34 1.532(10) .
C35 H35 0.9800 .
C18 C26 1.517(9) .
C18 C24 1.527(8) .
C30 C31 1.502(9) .
C30 C32 1.520(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C16 C23 1.531(9) .
C16 C15 1.542(9) .
C16 C20 1.544(9) .
C24 C22 1.509(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C33 C34 1.510(10) .
C33 C32 1.517(9) .
C33 C36 1.521(9) .
C33 H33 0.9800 .
C20 C25 1.520(9) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C1 C5 1.391(10) .
C1 H1 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C25 C21 1.509(9) .
C25 H25 0.9800 .
C3 C4 1.355(10) .
C3 C2 1.388(10) .
C3 H3 0.9300 .
C23 C22 1.521(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C2 H2 0.9300 .
C5 C4 1.388(10) .
C5 H5 0.9300 .
C22 C21 1.504(9) .
C22 H22 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C4 C6 1.502(18) .
C4 C6A 1.58(2) .
O6 C14 1.253(9) .
C15 C14 1.502(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C6 C7 1.538(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C6A C7A 1.57(2) .
C6A H6C 0.9700 .
C6A H6D 0.9700 .
C7A H7C 0.9700 .
C7A H7D 0.9700 .
