#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:46:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178792 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/46/4104661.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_4104661
loop_
_publ_author_name
'Keying Ding'
'Aaron W. Pierpont'
'William W. Brennessel'
'Gudrun Lukat-Rodgers'
'Kenton R. Rodgers'
'Thomas R. Cundari'
'Eckhard Bill'
'Patrick L. Holland'
_publ_section_title
;
 Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9471
_journal_page_last               9472
_journal_paper_doi               10.1021/ja808783u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C70 H106 Co2 N6, 2(C4 H10 O)'
_chemical_formula_sum            'C78 H126 Co2 N6 O2'
_chemical_formula_weight         1297.71
_chemical_name_common            holkd22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.728(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.290(2)
_cell_length_b                   16.966(3)
_cell_length_c                   17.644(3)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.70
_cell_measurement_theta_min      2.41
_cell_volume                     3671.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85647
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         37.04
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark orange-brown'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         18458
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+0.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                13682
_reflns_number_total             18458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808783u_si_002_1.cif
_cod_data_source_block           LCoNNCoL
_cod_original_cell_volume        3671.2(10)
_cod_database_code               4104661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.498857(10) 0.090605(7) 0.394816(7) 0.01126(3) Uani 1 1 d . . .
N1 N 0.50118(6) 0.02101(5) 0.47490(4) 0.01363(13) Uani 1 1 d . . .
N11 N 0.53692(6) 0.14740(4) 0.30579(4) 0.01151(12) Uani 1 1 d . . .
N21 N 0.36614(6) 0.15282(4) 0.41271(4) 0.01220(12) Uani 1 1 d . . .
C11 C 0.50978(8) 0.25571(6) 0.20215(5) 0.01499(15) Uani 1 1 d . . .
C21 C 0.47952(7) 0.20693(5) 0.27326(5) 0.01241(14) Uani 1 1 d . . .
C31 C 0.38322(8) 0.23349(6) 0.30333(5) 0.01495(15) Uani 1 1 d . . .
H31A H 0.3474 0.2742 0.2744 0.018 Uiso 1 1 calc R . .
C41 C 0.32916(7) 0.21148(5) 0.36818(5) 0.01323(14) Uani 1 1 d . . .
C51 C 0.22670(8) 0.26368(6) 0.38008(6) 0.01746(17) Uani 1 1 d . . .
C61 C 0.41441(9) 0.25295(7) 0.14119(6) 0.0241(2) Uani 1 1 d . . .
H61A H 0.4320 0.2855 0.0977 0.036 Uiso 1 1 calc R . .
H61B H 0.3483 0.2732 0.1625 0.036 Uiso 1 1 calc R . .
H61C H 0.4022 0.1984 0.1245 0.036 Uiso 1 1 calc R . .
C71 C 0.61081(9) 0.23158(6) 0.16082(6) 0.01971(18) Uani 1 1 d . . .
H71A H 0.6200 0.2677 0.1184 0.030 Uiso 1 1 calc R . .
H71B H 0.6014 0.1777 0.1414 0.030 Uiso 1 1 calc R . .
H71C H 0.6755 0.2339 0.1963 0.030 Uiso 1 1 calc R . .
C81 C 0.52948(10) 0.34181(6) 0.22752(6) 0.02226(19) Uani 1 1 d . . .
H81A H 0.5463 0.3739 0.1836 0.033 Uiso 1 1 calc R . .
H81B H 0.5908 0.3439 0.2658 0.033 Uiso 1 1 calc R . .
H81C H 0.4638 0.3624 0.2493 0.033 Uiso 1 1 calc R . .
C91 C 0.26449(10) 0.34973(6) 0.39048(7) 0.0253(2) Uani 1 1 d . . .
H91A H 0.3170 0.3534 0.4346 0.038 Uiso 1 1 calc R . .
H91B H 0.2014 0.3833 0.3985 0.038 Uiso 1 1 calc R . .
H91C H 0.2992 0.3672 0.3449 0.038 Uiso 1 1 calc R . .
C101 C 0.15915(9) 0.24528(7) 0.44825(7) 0.0246(2) Uani 1 1 d . . .
H10A H 0.2053 0.2506 0.4954 0.037 Uiso 1 1 calc R . .
H10B H 0.1312 0.1913 0.4439 0.037 Uiso 1 1 calc R . .
H10C H 0.0979 0.2822 0.4489 0.037 Uiso 1 1 calc R . .
C111 C 0.14739(9) 0.25693(7) 0.30932(7) 0.0249(2) Uani 1 1 d . . .
H11A H 0.0843 0.2912 0.3153 0.037 Uiso 1 1 calc R . .
H11B H 0.1229 0.2022 0.3033 0.037 Uiso 1 1 calc R . .
H11C H 0.1845 0.2731 0.2643 0.037 Uiso 1 1 calc R . .
C12 C 0.63651(7) 0.11784(5) 0.27862(5) 0.01187(14) Uani 1 1 d . . .
C22 C 0.63282(8) 0.05757(5) 0.22340(5) 0.01379(15) Uani 1 1 d . . .
C32 C 0.73065(8) 0.02736(6) 0.20027(5) 0.01721(16) Uani 1 1 d . . .
H32A H 0.7292 -0.0130 0.1629 0.021 Uiso 1 1 calc R . .
C42 C 0.83010(8) 0.05521(6) 0.23081(6) 0.01801(17) Uani 1 1 d . . .
H42A H 0.8962 0.0339 0.2146 0.022 Uiso 1 1 calc R . .
C52 C 0.83261(8) 0.11429(6) 0.28518(6) 0.01673(16) Uani 1 1 d . . .
H52A H 0.9010 0.1330 0.3061 0.020 Uiso 1 1 calc R . .
C62 C 0.73675(7) 0.14685(5) 0.30989(5) 0.01356(14) Uani 1 1 d . . .
C72 C 0.52407(8) 0.02804(6) 0.18899(5) 0.01702(16) Uani 1 1 d . . .
H72A H 0.4703 0.0720 0.1918 0.020 Uiso 1 1 calc R . .
C82 C 0.48316(10) -0.04068(7) 0.23540(7) 0.0258(2) Uani 1 1 d . . .
H82A H 0.4079 -0.0534 0.2177 0.039 Uiso 1 1 calc R . .
H82B H 0.4857 -0.0259 0.2892 0.039 Uiso 1 1 calc R . .
H82C H 0.5297 -0.0868 0.2290 0.039 Uiso 1 1 calc R . .
C92 C 0.52687(10) 0.00409(8) 0.10562(6) 0.0277(2) Uani 1 1 d . . .
H92A H 0.5560 0.0477 0.0766 0.042 Uiso 1 1 calc R . .
H92B H 0.4528 -0.0084 0.0852 0.042 Uiso 1 1 calc R . .
H92C H 0.5736 -0.0424 0.1016 0.042 Uiso 1 1 calc R . .
C102 C 0.74240(8) 0.21366(6) 0.36723(5) 0.01591(15) Uani 1 1 d . . .
H10D H 0.6671 0.2353 0.3699 0.019 Uiso 1 1 calc R . .
C112 C 0.77955(12) 0.18324(8) 0.44617(7) 0.0312(3) Uani 1 1 d . . .
H11D H 0.7317 0.1402 0.4602 0.047 Uiso 1 1 calc R . .
H11E H 0.7762 0.2261 0.4832 0.047 Uiso 1 1 calc R . .
H11F H 0.8547 0.1639 0.4458 0.047 Uiso 1 1 calc R . .
C122 C 0.81582(11) 0.28103(7) 0.34423(8) 0.0286(2) Uani 1 1 d . . .
H12A H 0.7910 0.2999 0.2935 0.043 Uiso 1 1 calc R . .
H12B H 0.8911 0.2622 0.3435 0.043 Uiso 1 1 calc R . .
H12C H 0.8124 0.3242 0.3809 0.043 Uiso 1 1 calc R . .
C13 C 0.31947(7) 0.12835(5) 0.48090(5) 0.01204(14) Uani 1 1 d . . .
C23 C 0.36121(8) 0.15969(5) 0.55061(5) 0.01420(15) Uani 1 1 d . . .
C33 C 0.32662(9) 0.12660(6) 0.61740(5) 0.01856(17) Uani 1 1 d . . .
H33A H 0.3540 0.1470 0.6650 0.022 Uiso 1 1 calc R . .
C43 C 0.25308(9) 0.06461(6) 0.61545(6) 0.02012(18) Uani 1 1 d . . .
H43A H 0.2318 0.0419 0.6614 0.024 Uiso 1 1 calc R . .
C53 C 0.21062(8) 0.03586(6) 0.54621(6) 0.01815(17) Uani 1 1 d . . .
H53A H 0.1590 -0.0059 0.5452 0.022 Uiso 1 1 calc R . .
C63 C 0.24237(7) 0.06708(5) 0.47805(5) 0.01409(15) Uani 1 1 d . . .
C73 C 0.44183(8) 0.22735(6) 0.55467(6) 0.01739(16) Uani 1 1 d . . .
H73A H 0.4476 0.2480 0.5020 0.021 Uiso 1 1 calc R . .
C83 C 0.55478(10) 0.19913(8) 0.58393(9) 0.0323(3) Uani 1 1 d . . .
H83A H 0.5797 0.1578 0.5504 0.048 Uiso 1 1 calc R . .
H83B H 0.5512 0.1780 0.6354 0.048 Uiso 1 1 calc R . .
H83C H 0.6060 0.2435 0.5848 0.048 Uiso 1 1 calc R . .
C93 C 0.40567(11) 0.29540(7) 0.60406(8) 0.0308(3) Uani 1 1 d . . .
H93A H 0.3324 0.3125 0.5860 0.046 Uiso 1 1 calc R . .
H93B H 0.4567 0.3395 0.6009 0.046 Uiso 1 1 calc R . .
H93C H 0.4048 0.2778 0.6569 0.046 Uiso 1 1 calc R . .
C103 C 0.19379(8) 0.03624(6) 0.40239(6) 0.01724(16) Uani 1 1 d . . .
H10E H 0.2057 0.0773 0.3631 0.021 Uiso 1 1 calc R . .
C113 C 0.25044(9) -0.03925(7) 0.37836(6) 0.02250(19) Uani 1 1 d . . .
H11G H 0.3287 -0.0294 0.3762 0.034 Uiso 1 1 calc R . .
H11H H 0.2198 -0.0557 0.3282 0.034 Uiso 1 1 calc R . .
H11I H 0.2391 -0.0810 0.4154 0.034 Uiso 1 1 calc R . .
C123 C 0.07099(9) 0.02191(8) 0.40273(8) 0.0286(2) Uani 1 1 d . . .
H12D H 0.0357 0.0686 0.4227 0.043 Uiso 1 1 calc R . .
H12E H 0.0574 -0.0236 0.4349 0.043 Uiso 1 1 calc R . .
H12F H 0.0412 0.0116 0.3508 0.043 Uiso 1 1 calc R . .
C14 C 0.5727(6) 0.4141(5) 0.4294(3) 0.0510(12) Uani 0.5421(19) 1 d PD A 1
H14A H 0.6007 0.4162 0.3787 0.077 Uiso 0.5421(19) 1 calc PR A 1
H14B H 0.5187 0.4560 0.4343 0.077 Uiso 0.5421(19) 1 calc PR A 1
H14C H 0.5383 0.3628 0.4368 0.077 Uiso 0.5421(19) 1 calc PR A 1
C24 C 0.6626(2) 0.4251(2) 0.48689(15) 0.0397(5) Uani 0.5421(19) 1 d PD A 1
H24A H 0.7167 0.3825 0.4818 0.048 Uiso 0.5421(19) 1 calc PR A 1
H24B H 0.6990 0.4759 0.4777 0.048 Uiso 0.5421(19) 1 calc PR A 1
O14 O 0.62815(17) 0.42451(13) 0.56043(10) 0.0334(3) Uani 0.5421(19) 1 d PD A 1
C34 C 0.7125(10) 0.4298(9) 0.6163(7) 0.0387(11) Uani 0.5421(19) 1 d PD A 1
H34A H 0.7569 0.4769 0.6067 0.046 Uiso 0.5421(19) 1 calc PR A 1
H34B H 0.7600 0.3829 0.6132 0.046 Uiso 0.5421(19) 1 calc PR A 1
C44 C 0.674(2) 0.4348(19) 0.6926(8) 0.0705(18) Uani 0.5421(19) 1 d PD A 1
H44A H 0.7366 0.4304 0.7300 0.106 Uiso 0.5421(19) 1 calc PR A 1
H44B H 0.6229 0.3919 0.7003 0.106 Uiso 0.5421(19) 1 calc PR A 1
H44C H 0.6379 0.4855 0.6989 0.106 Uiso 0.5421(19) 1 calc PR A 1
C14' C 0.5982(8) 0.4014(6) 0.4461(4) 0.0510(12) Uani 0.4579(19) 1 d PD A 5
H14D H 0.6184 0.4040 0.3933 0.077 Uiso 0.4579(19) 1 calc PR A 5
H14E H 0.5186 0.3988 0.4470 0.077 Uiso 0.4579(19) 1 calc PR A 5
H14F H 0.6305 0.3543 0.4706 0.077 Uiso 0.4579(19) 1 calc PR A 5
C24' C 0.6384(3) 0.4719(2) 0.48704(18) 0.0397(5) Uani 0.4579(19) 1 d PD A 5
H24C H 0.7167 0.4790 0.4788 0.048 Uiso 0.4579(19) 1 calc PR A 5
H24D H 0.5988 0.5187 0.4660 0.048 Uiso 0.4579(19) 1 calc PR A 5
O14' O 0.6250(2) 0.46743(16) 0.56665(12) 0.0334(3) Uani 0.4579(19) 1 d PD A 5
C34' C 0.7040(13) 0.4231(11) 0.6090(8) 0.0387(11) Uani 0.4579(19) 1 d PD A 5
H34C H 0.7776 0.4441 0.6012 0.046 Uiso 0.4579(19) 1 calc PR A 5
H34D H 0.7013 0.3675 0.5918 0.046 Uiso 0.4579(19) 1 calc PR A 5
C44' C 0.683(3) 0.427(2) 0.6904(9) 0.0705(18) Uani 0.4579(19) 1 d PD A 5
H44D H 0.7346 0.3932 0.7196 0.106 Uiso 0.4579(19) 1 calc PR A 5
H44E H 0.6082 0.4093 0.6974 0.106 Uiso 0.4579(19) 1 calc PR A 5
H44F H 0.6914 0.4816 0.7082 0.106 Uiso 0.4579(19) 1 calc PR A 5
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
N1 Co1 N11 162.69(3) .
N1 Co1 N21 101.01(3) .
N11 Co1 N21 96.28(3) .
N1 N1 Co1 177.39(10) 3_656
C21 N11 C12 123.90(7) .
C21 N11 Co1 125.27(6) .
C12 N11 Co1 110.82(5) .
C41 N21 C13 125.10(7) .
C41 N21 Co1 123.83(6) .
C13 N21 Co1 111.01(5) .
C71 C11 C61 105.22(8) .
C71 C11 C81 105.89(8) .
C61 C11 C81 109.25(9) .
C71 C11 C21 118.70(8) .
C61 C11 C21 109.50(8) .
C81 C11 C21 107.98(7) .
N11 C21 C31 120.94(8) .
N11 C21 C11 126.52(8) .
C31 C21 C11 112.52(8) .
C21 C31 C41 132.49(8) .
C21 C31 H31A 113.8 .
C41 C31 H31A 113.8 .
N21 C41 C31 121.11(8) .
N21 C41 C51 126.26(8) .
C31 C41 C51 112.62(7) .
C101 C51 C111 105.91(9) .
C101 C51 C91 105.87(9) .
C111 C51 C91 109.76(9) .
C101 C51 C41 118.05(8) .
C111 C51 C41 108.79(8) .
C91 C51 C41 108.27(8) .
C11 C61 H61A 109.5 .
C11 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C11 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C11 C71 H71A 109.5 .
C11 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C11 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
C11 C81 H81A 109.5 .
C11 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C11 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
C51 C91 H91A 109.5 .
C51 C91 H91B 109.5 .
H91A C91 H91B 109.5 .
C51 C91 H91C 109.5 .
H91A C91 H91C 109.5 .
H91B C91 H91C 109.5 .
C51 C101 H10A 109.5 .
C51 C101 H10B 109.5 .
H10A C101 H10B 109.5 .
C51 C101 H10C 109.5 .
H10A C101 H10C 109.5 .
H10B C101 H10C 109.5 .
C51 C111 H11A 109.5 .
C51 C111 H11B 109.5 .
H11A C111 H11B 109.5 .
C51 C111 H11C 109.5 .
H11A C111 H11C 109.5 .
H11B C111 H11C 109.5 .
C62 C12 C22 120.84(8) .
C62 C12 N11 119.46(8) .
C22 C12 N11 119.64(8) .
C32 C22 C12 118.66(9) .
C32 C22 C72 121.08(8) .
C12 C22 C72 120.24(8) .
C42 C32 C22 121.12(9) .
C42 C32 H32A 119.4 .
C22 C32 H32A 119.4 .
C32 C42 C52 119.65(9) .
C32 C42 H42A 120.2 .
C52 C42 H42A 120.2 .
C42 C52 C62 121.38(9) .
C42 C52 H52A 119.3 .
C62 C52 H52A 119.3 .
C52 C62 C12 118.34(9) .
C52 C62 C102 120.03(8) .
C12 C62 C102 121.60(8) .
C22 C72 C82 110.46(8) .
C22 C72 C92 113.49(8) .
C82 C72 C92 109.96(9) .
C22 C72 H72A 107.6 .
C82 C72 H72A 107.6 .
C92 C72 H72A 107.6 .
C72 C82 H82A 109.5 .
C72 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
C72 C82 H82C 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C72 C92 H92A 109.5 .
C72 C92 H92B 109.5 .
H92A C92 H92B 109.5 .
C72 C92 H92C 109.5 .
H92A C92 H92C 109.5 .
H92B C92 H92C 109.5 .
C62 C102 C112 110.70(8) .
C62 C102 C122 112.58(8) .
C112 C102 C122 110.40(10) .
C62 C102 H10D 107.7 .
C112 C102 H10D 107.7 .
C122 C102 H10D 107.7 .
C102 C112 H11D 109.5 .
C102 C112 H11E 109.5 .
H11D C112 H11E 109.5 .
C102 C112 H11F 109.5 .
H11D C112 H11F 109.5 .
H11E C112 H11F 109.5 .
C102 C122 H12A 109.5 .
C102 C122 H12B 109.5 .
H12A C122 H12B 109.5 .
C102 C122 H12C 109.5 .
H12A C122 H12C 109.5 .
H12B C122 H12C 109.5 .
C63 C13 C23 121.19(8) .
C63 C13 N21 119.46(8) .
C23 C13 N21 118.91(8) .
C33 C23 C13 118.19(9) .
C33 C23 C73 119.92(9) .
C13 C23 C73 121.89(8) .
C43 C33 C23 121.21(9) .
C43 C33 H33A 119.4 .
C23 C33 H33A 119.4 .
C53 C43 C33 119.78(9) .
C53 C43 H43A 120.1 .
C33 C43 H43A 120.1 .
C43 C53 C63 121.11(9) .
C43 C53 H53A 119.4 .
C63 C53 H53A 119.4 .
C53 C63 C13 118.46(9) .
C53 C63 C103 120.76(9) .
C13 C63 C103 120.78(8) .
C23 C73 C83 110.85(9) .
C23 C73 C93 112.68(9) .
C83 C73 C93 109.61(10) .
C23 C73 H73A 107.8 .
C83 C73 H73A 107.8 .
C93 C73 H73A 107.8 .
C73 C83 H83A 109.5 .
C73 C83 H83B 109.5 .
H83A C83 H83B 109.5 .
C73 C83 H83C 109.5 .
H83A C83 H83C 109.5 .
H83B C83 H83C 109.5 .
C73 C93 H93A 109.5 .
C73 C93 H93B 109.5 .
H93A C93 H93B 109.5 .
C73 C93 H93C 109.5 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
C63 C103 C123 112.51(9) .
C63 C103 C113 111.82(8) .
C123 C103 C113 109.56(9) .
C63 C103 H10E 107.6 .
C123 C103 H10E 107.6 .
C113 C103 H10E 107.6 .
C103 C113 H11G 109.5 .
C103 C113 H11H 109.5 .
H11G C113 H11H 109.5 .
C103 C113 H11I 109.5 .
H11G C113 H11I 109.5 .
H11H C113 H11I 109.5 .
C103 C123 H12D 109.5 .
C103 C123 H12E 109.5 .
H12D C123 H12E 109.5 .
C103 C123 H12F 109.5 .
H12D C123 H12F 109.5 .
H12E C123 H12F 109.5 .
O14 C24 C14 112.6(4) .
O14 C24 H24A 109.1 .
C14 C24 H24A 109.1 .
O14 C24 H24B 109.1 .
C14 C24 H24B 109.1 .
H24A C24 H24B 107.8 .
C34 O14 C24 113.9(7) .
O14 C34 C44 113.0(13) .
O14 C34 H34A 109.0 .
C44 C34 H34A 109.0 .
O14 C34 H34B 109.0 .
C44 C34 H34B 109.0 .
H34A C34 H34B 107.8 .
O14' C24' C14' 112.6(4) .
O14' C24' H24C 109.1 .
C14' C24' H24C 109.1 .
O14' C24' H24D 109.1 .
C14' C24' H24D 109.1 .
H24C C24' H24D 107.8 .
C34' O14' C24' 115.6(8) .
O14' C34' C44' 109.4(14) .
O14' C34' H34C 109.8 .
C44' C34' H34C 109.8 .
O14' C34' H34D 109.8 .
C44' C34' H34D 109.8 .
H34C C34' H34D 108.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.8401(8) .
Co1 N11 1.9262(8) .
Co1 N21 1.9853(8) .
N1 N1 1.1390(15) 3_656
N11 C21 1.3395(11) .
N11 C12 1.4337(11) .
N21 C41 1.3297(11) .
N21 C13 1.4278(11) .
C11 C71 1.5359(13) .
C11 C61 1.5391(15) .
C11 C81 1.5423(15) .
C11 C21 1.5679(12) .
C21 C31 1.4025(12) .
C31 C41 1.4102(12) .
C31 H31A 0.9500 .
C41 C51 1.5648(13) .
C51 C101 1.5373(14) .
C51 C111 1.5373(16) .
C51 C91 1.5394(16) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C12 C62 1.4056(13) .
C12 C22 1.4111(13) .
C22 C32 1.3923(13) .
C22 C72 1.5168(14) .
C32 C42 1.3864(15) .
C32 H32A 0.9500 .
C42 C52 1.3864(15) .
C42 H42A 0.9500 .
C52 C62 1.3964(13) .
C52 H52A 0.9500 .
C62 C102 1.5180(13) .
C72 C82 1.5285(15) .
C72 C92 1.5287(14) .
C72 H72A 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C102 C112 1.5270(15) .
C102 C122 1.5274(15) .
C102 H10D 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C13 C63 1.4052(13) .
C13 C23 1.4059(13) .
C23 C33 1.3963(13) .
C23 C73 1.5151(14) .
C33 C43 1.3857(16) .
C33 H33A 0.9500 .
C43 C53 1.3855(15) .
C43 H43A 0.9500 .
C53 C63 1.3930(13) .
C53 H53A 0.9500 .
C63 C103 1.5194(14) .
C73 C83 1.5264(16) .
C73 C93 1.5298(15) .
C73 H73A 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C103 C123 1.5291(15) .
C103 C113 1.5308(15) .
C103 H10E 1.0000 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C14 C24 1.462(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C24 O14 1.391(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O14 C34 1.386(9) .
C34 C44 1.457(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C14' C24' 1.467(9) .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C24' O14' 1.427(4) .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
O14' C34' 1.405(11) .
C34' C44' 1.478(11) .
C34' H34C 0.9900 .
C34' H34D 0.9900 .
C44' H44D 0.9800 .
C44' H44E 0.9800 .
C44' H44F 0.9800 .
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_4
N11 Co1 N1 N1 -176(67) 3_656
N21 Co1 N1 N1 8(2) 3_656
N1 Co1 N11 C21 -178.40(10) .
N21 Co1 N11 C21 -1.80(8) .
N1 Co1 N11 C12 1.14(15) .
N21 Co1 N11 C12 177.74(6) .
N1 Co1 N21 C41 -179.50(8) .
N11 Co1 N21 C41 1.53(8) .
N1 Co1 N21 C13 3.00(7) .
N11 Co1 N21 C13 -175.97(6) .
C12 N11 C21 C31 -179.30(9) .
Co1 N11 C21 C31 0.18(13) .
C12 N11 C21 C11 -1.16(14) .
Co1 N11 C21 C11 178.32(7) .
C71 C11 C21 N11 4.17(14) .
C61 C11 C21 N11 124.92(10) .
C81 C11 C21 N11 -116.22(10) .
C71 C11 C21 C31 -177.56(9) .
C61 C11 C21 C31 -56.81(11) .
C81 C11 C21 C31 62.05(10) .
N11 C21 C31 C41 2.83(17) .
C11 C21 C31 C41 -175.55(10) .
C13 N21 C41 C31 177.50(9) .
Co1 N21 C41 C31 0.35(13) .
C13 N21 C41 C51 -1.58(15) .
Co1 N21 C41 C51 -178.72(7) .
C21 C31 C41 N21 -3.10(17) .
C21 C31 C41 C51 176.09(10) .
N21 C41 C51 C101 -1.67(15) .
C31 C41 C51 C101 179.19(10) .
N21 C41 C51 C111 -122.30(10) .
C31 C41 C51 C111 58.56(11) .
N21 C41 C51 C91 118.47(11) .
C31 C41 C51 C91 -60.67(11) .
C21 N11 C12 C62 94.25(11) .
Co1 N11 C12 C62 -85.30(9) .
C21 N11 C12 C22 -88.61(11) .
Co1 N11 C12 C22 91.84(8) .
C62 C12 C22 C32 -0.12(13) .
N11 C12 C22 C32 -177.23(8) .
C62 C12 C22 C72 -178.74(8) .
N11 C12 C22 C72 4.16(13) .
C12 C22 C32 C42 0.35(14) .
C72 C22 C32 C42 178.96(9) .
C22 C32 C42 C52 -0.18(15) .
C32 C42 C52 C62 -0.24(15) .
C42 C52 C62 C12 0.46(14) .
C42 C52 C62 C102 -177.61(9) .
C22 C12 C62 C52 -0.28(13) .
N11 C12 C62 C52 176.84(8) .
C22 C12 C62 C102 177.77(8) .
N11 C12 C62 C102 -5.12(13) .
C32 C22 C72 C82 91.15(11) .
C12 C22 C72 C82 -90.27(11) .
C32 C22 C72 C92 -32.87(13) .
C12 C22 C72 C92 145.71(9) .
C52 C62 C102 C112 -73.19(12) .
C12 C62 C102 C112 108.80(11) .
C52 C62 C102 C122 50.91(12) .
C12 C62 C102 C122 -127.10(10) .
C41 N21 C13 C63 93.69(11) .
Co1 N21 C13 C63 -88.85(9) .
C41 N21 C13 C23 -93.77(11) .
Co1 N21 C13 C23 83.68(9) .
C63 C13 C23 C33 2.01(13) .
N21 C13 C23 C33 -170.39(8) .
C63 C13 C23 C73 -178.16(8) .
N21 C13 C23 C73 9.44(13) .
C13 C23 C33 C43 -0.08(14) .
C73 C23 C33 C43 -179.91(9) .
C23 C33 C43 C53 -1.62(15) .
C33 C43 C53 C63 1.41(15) .
C43 C53 C63 C13 0.48(14) .
C43 C53 C63 C103 -178.84(9) .
C23 C13 C63 C53 -2.21(13) .
N21 C13 C63 C53 170.14(8) .
C23 C13 C63 C103 177.10(8) .
N21 C13 C63 C103 -10.54(13) .
C33 C23 C73 C83 70.60(12) .
C13 C23 C73 C83 -109.23(11) .
C33 C23 C73 C93 -52.65(13) .
C13 C23 C73 C93 127.52(10) .
C53 C63 C103 C123 41.82(13) .
C13 C63 C103 C123 -137.48(10) .
C53 C63 C103 C113 -81.98(11) .
C13 C63 C103 C113 98.72(10) .
C14 C24 O14 C34 176.1(8) .
C24 O14 C34 C44 175.8(15) .
C14' C24' O14' C34' 80.2(10) .
C24' O14' C34' C44' 177.1(18) .
