#------------------------------------------------------------------------------
#$Date: 2016-10-22 04:02:43 +0300 (Sat, 22 Oct 2016) $
#$Revision: 187492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241894
loop_
_publ_author_name
'Liu, Chen'
'Thuijs, Annaliese E.'
'Abboud, Khalil A.'
_publ_section_title
;
 Crystal structure of catena-poly[bis(tetraethylammonium)
 [tetraaquatris(μ-dicyanamido-κ²N¹:N⁵)bis(dicyanamido-κN¹)dicobaltate(II)]
 dicyanamide]
;
_journal_coeditor_code           WM5330
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1603
_journal_page_last               1606
_journal_paper_doi               10.1107/S2056989016016637
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C8 H20 N)2 [Co2 (C2 N3)5 (H2 O1)4] (C2 N3)'
_chemical_formula_moiety         '2(C8 H20 N1 +), C10 H8 Co2 N15 O4, C2 N3 -'
_chemical_formula_sum            'C28 H48 Co2 N20 O4'
_chemical_formula_weight         846.72
_chemical_name_systematic
;catena-Poly[bis(tetraethylammonium)
[tetraaquatris(μ-dicyanamido-κ²N¹:N⁵)bis(dicyanamido-κN¹)dicobaltate(II)] dicyanamide]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.4257(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9836(19)
_cell_length_b                   7.3271(6)
_cell_length_c                   22.6809(17)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3973.8(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL-plus (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26031
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.703
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces
(SHELXTL2014; Sheldrick, 2015a)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details
;
Flack x determined using 3859 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.016(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                8397
_reflns_number_total             9018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5330sup1.cif
_cod_data_source_block           I
_cod_database_code               2241894
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.45296(2) 1.02347(5) 0.23954(2) 0.01173(10) Uani d 1 . .
Co Co2 0.70898(2) 0.98381(6) 0.49718(2) 0.01198(10) Uani d 1 . .
O O1 0.42840(11) 1.2865(3) 0.21237(11) 0.0182(5) Uani d 1 . .
H H1A 0.4119(19) 1.345(6) 0.235(2) 0.038(12) Uiso d 1 . .
H H1B 0.4509(17) 1.337(6) 0.2020(16) 0.020(11) Uiso d 1 . .
O O2 0.47620(10) 0.7567(3) 0.26745(11) 0.0184(5) Uani d 1 . .
H H2A 0.4479(15) 0.700(5) 0.2772(14) 0.014(8) Uiso d 1 . .
H H2B 0.4867(16) 0.707(6) 0.2440(18) 0.020(11) Uiso d 1 . .
O O3 0.68557(10) 0.7243(3) 0.46262(10) 0.0172(4) Uani d 1 . .
H H3A 0.6660(17) 0.671(5) 0.4820(18) 0.022(10) Uiso d 1 . .
H H3B 0.717(2) 0.673(8) 0.462(2) 0.066(16) Uiso d 1 . .
O O4 0.73049(10) 1.2503(3) 0.52824(10) 0.0165(4) Uani d 1 . .
H H4A 0.7045(17) 1.301(6) 0.5321(17) 0.024(11) Uiso d 1 . .
H H4B 0.748(2) 1.305(7) 0.507(2) 0.041(13) Uiso d 1 . .
N N1 0.27918(17) 0.9826(4) 0.44658(17) 0.0263(8) Uani d 1 . .
N N3 0.3496(7) 1.110(2) 0.3882(6) 0.014(3) Uiso d 0.33(4) A 1
N N3' 0.3369(4) 1.1453(11) 0.3777(3) 0.0170(17) Uiso d 0.67(4) A 2
N N5 0.38584(12) 1.0199(4) 0.29474(13) 0.0172(6) Uani d 1 . .
N N6 0.50206(11) 1.1338(3) 0.31233(11) 0.0186(5) Uani d 1 . .
N N8 0.55339(11) 1.2440(4) 0.40377(11) 0.0198(6) Uani d 1 . .
N N10 0.63870(10) 1.1001(3) 0.45012(11) 0.0176(5) Uani d 1 . .
N N11 0.77978(10) 0.8675(3) 0.54269(11) 0.0185(5) Uani d 1 . .
N N13 0.87084(11) 0.7274(4) 0.57243(12) 0.0275(7) Uani d 1 . .
N N15 0.90600(10) 0.5935(3) 0.66723(11) 0.0179(5) Uani d 1 . .
N N16 0.66067(11) 0.9433(4) 0.56980(12) 0.0165(5) Uani d 1 . .
N N18 0.61244(11) 0.8416(4) 0.65572(12) 0.0208(6) Uani d 1 . .
N N20 0.52420(11) 0.9548(4) 0.69062(12) 0.0171(5) Uani d 1 . .
N N21 0.75691(12) 1.0268(4) 0.42431(13) 0.0172(6) Uani d 1 . .
N N23 0.79811(11) 1.1485(4) 0.33595(11) 0.0219(6) Uani d 1 . .
N N25 0.88281(14) 1.0353(4) 0.29320(16) 0.0243(8) Uani d 1 . .
C C2 0.30902(13) 1.0444(4) 0.41469(13) 0.0167(6) Uani d 1 . .
C C4 0.36385(12) 1.0633(4) 0.33577(13) 0.0158(6) Uani d 1 . .
C C7 0.52810(12) 1.1808(4) 0.35482(13) 0.0144(6) Uani d 1 . .
C C9 0.59893(12) 1.1634(4) 0.42615(12) 0.0143(6) Uani d 1 . .
C C12 0.82135(13) 0.7985(4) 0.55973(13) 0.0171(6) Uani d 1 . .
C C14 0.88662(12) 0.6596(4) 0.62471(13) 0.0175(6) Uani d 1 . .
C C17 0.63568(12) 0.9025(4) 0.60908(13) 0.0138(6) Uani d 1 . .
C C19 0.56523(12) 0.9077(4) 0.67179(13) 0.0151(6) Uani d 1 . .
C C22 0.77826(12) 1.0776(4) 0.38380(13) 0.0151(6) Uani d 1 . .
C C24 0.84342(13) 1.0826(4) 0.31572(13) 0.0175(6) Uani d 1 . .
N N51 0.63136(15) 0.4857(4) 0.53742(16) 0.0268(8) Uani d 1 . .
C C52 0.60294(12) 0.4231(4) 0.57142(14) 0.0159(6) Uani d 1 . .
N N53 0.57322(12) 0.3337(4) 0.60740(13) 0.0256(7) Uani d 1 . .
C C54 0.54159(14) 0.4164(4) 0.64236(16) 0.0223(7) Uani d 1 . .
N N55 0.5044(5) 0.4734(8) 0.6665(5) 0.019(2) Uiso d 0.48(3) B 1
N N56 0.5199(5) 0.4749(9) 0.6832(5) 0.021(2) Uiso d 0.52(3) B 2
N N100 0.20492(11) 0.8554(3) 0.74448(12) 0.0167(5) Uani d 1 . .
C C101 0.21237(15) 0.9688(5) 0.80049(17) 0.0272(7) Uani d 1 . .
H H10A 0.2457 1.0473 0.7982 0.033 Uiso calc 1 . .
H H10B 0.2198 0.8854 0.8345 0.033 Uiso calc 1 . .
C C102 0.16270(18) 1.0892(6) 0.8122(2) 0.0451(10) Uani d 1 . .
H H10C 0.1710 1.1572 0.8491 0.068 Uiso calc 1 . .
H H10D 0.1555 1.1751 0.7794 0.068 Uiso calc 1 . .
H H10E 0.1296 1.0128 0.8158 0.068 Uiso calc 1 . .
C C103 0.15273(13) 0.7392(5) 0.74406(14) 0.0231(7) Uani d 1 . .
H H10F 0.1494 0.6673 0.7070 0.028 Uiso calc 1 . .
H H10G 0.1199 0.8210 0.7436 0.028 Uiso calc 1 . .
C C104 0.15073(16) 0.6084(5) 0.79603(16) 0.0321(8) Uani d 1 . .
H H10H 0.1157 0.5392 0.7921 0.048 Uiso calc 1 . .
H H10I 0.1824 0.5239 0.7964 0.048 Uiso calc 1 . .
H H10J 0.1528 0.6779 0.8330 0.048 Uiso calc 1 . .
C C105 0.19842(15) 0.9746(5) 0.68951(17) 0.0283(8) Uani d 1 . .
H H10K 0.1927 0.8945 0.6544 0.034 Uiso calc 1 . .
H H10L 0.1644 1.0500 0.6914 0.034 Uiso calc 1 . .
C C106 0.24752(17) 1.0999(6) 0.6811(2) 0.0452(11) Uani d 1 . .
H H10M 0.2399 1.1714 0.6449 0.068 Uiso calc 1 . .
H H10N 0.2530 1.1825 0.7151 0.068 Uiso calc 1 . .
H H10O 0.2814 1.0267 0.6780 0.068 Uiso calc 1 . .
C C107 0.25726(14) 0.7379(4) 0.74309(15) 0.0228(7) Uani d 1 . .
H H10P 0.2903 0.8193 0.7452 0.027 Uiso calc 1 . .
H H10Q 0.2603 0.6602 0.7789 0.027 Uiso calc 1 . .
C C108 0.25941(16) 0.6164(6) 0.68945(17) 0.0352(9) Uani d 1 . .
H H10R 0.2944 0.5465 0.6925 0.053 Uiso calc 1 . .
H H10S 0.2276 0.5321 0.6875 0.053 Uiso calc 1 . .
H H10T 0.2577 0.6917 0.6536 0.053 Uiso calc 1 . .
N N200 0.46116(10) 0.7171(3) 0.48654(11) 0.0159(5) Uani d 1 . .
C C201 0.47345(14) 0.7741(5) 0.42451(14) 0.0251(7) Uani d 1 . .
H H20A 0.4679 0.9076 0.4206 0.030 Uiso calc 1 . .
H H20B 0.4461 0.7140 0.3958 0.030 Uiso calc 1 . .
C C202 0.53259(15) 0.7274(5) 0.40827(15) 0.0274(7) Uani d 1 . .
H H20C 0.5373 0.7682 0.3678 0.041 Uiso calc 1 . .
H H20D 0.5600 0.7890 0.4357 0.041 Uiso calc 1 . .
H H20E 0.5383 0.5951 0.4109 0.041 Uiso calc 1 . .
C C203 0.50310(13) 0.7976(4) 0.53272(15) 0.0226(7) Uani d 1 . .
H H20F 0.5410 0.7536 0.5253 0.027 Uiso calc 1 . .
H H20G 0.4945 0.7531 0.5722 0.027 Uiso calc 1 . .
C C204 0.50327(14) 1.0055(4) 0.53314(15) 0.0235(7) Uani d 1 . .
H H20H 0.5311 1.0493 0.5638 0.035 Uiso calc 1 . .
H H20I 0.5126 1.0507 0.4945 0.035 Uiso calc 1 . .
H H20J 0.4662 1.0502 0.5414 0.035 Uiso calc 1 . .
C C205 0.40225(13) 0.7789(5) 0.49619(16) 0.0274(7) Uani d 1 . .
H H20K 0.3762 0.7217 0.4656 0.033 Uiso calc 1 . .
H H20L 0.4000 0.9127 0.4904 0.033 Uiso calc 1 . .
C C206 0.38269(14) 0.7340(5) 0.55649(15) 0.0269(7) Uani d 1 . .
H H20M 0.3444 0.7787 0.5588 0.040 Uiso calc 1 . .
H H20N 0.3836 0.6015 0.5624 0.040 Uiso calc 1 . .
H H20O 0.4075 0.7929 0.5872 0.040 Uiso calc 1 . .
C C207 0.46624(15) 0.5084(4) 0.49254(15) 0.0232(7) Uani d 1 . .
H H20P 0.5051 0.4724 0.4861 0.028 Uiso calc 1 . .
H H20Q 0.4591 0.4736 0.5335 0.028 Uiso calc 1 . .
C C208 0.42651(15) 0.4023(5) 0.44990(16) 0.0281(7) Uani d 1 . .
H H20R 0.4322 0.2712 0.4564 0.042 Uiso calc 1 . .
H H20S 0.3878 0.4343 0.4566 0.042 Uiso calc 1 . .
H H20T 0.4338 0.4331 0.4092 0.042 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 N15 . 4_464 91.39(10)
O1 Co1 N6 . . 90.28(10)
N15 Co1 N6 4_464 . 178.10(10)
O1 Co1 N20 . 2_574 89.81(11)
N15 Co1 N20 4_464 2_574 91.57(10)
N6 Co1 N20 . 2_574 87.54(10)
O1 Co1 N5 . . 88.62(11)
N15 Co1 N5 4_464 . 94.04(10)
N6 Co1 N5 . . 86.90(11)
N20 Co1 N5 2_574 . 174.22(11)
O1 Co1 O2 . . 178.90(11)
N15 Co1 O2 4_464 . 88.25(10)
N6 Co1 O2 . . 90.09(10)
N20 Co1 O2 2_574 . 91.25(10)
N5 Co1 O2 . . 90.36(10)
N11 Co2 N10 . . 178.97(11)
N11 Co2 N16 . . 91.79(10)
N10 Co2 N16 . . 89.21(10)
N11 Co2 N21 . . 88.68(11)
N10 Co2 N21 . . 90.32(11)
N16 Co2 N21 . . 179.42(12)
N11 Co2 O3 . . 89.94(9)
N10 Co2 O3 . . 89.81(10)
N16 Co2 O3 . . 90.95(10)
N21 Co2 O3 . . 89.38(10)
N11 Co2 O4 . . 92.49(10)
N10 Co2 O4 . . 87.74(9)
N16 Co2 O4 . . 90.26(10)
N21 Co2 O4 . . 89.39(10)
O3 Co2 O4 . . 177.25(10)
Co1 O1 H1A . . 117(3)
Co1 O1 H1B . . 112(3)
H1A O1 H1B . . 111(5)
Co1 O2 H2A . . 110(2)
Co1 O2 H2B . . 110(3)
H2A O2 H2B . . 107(4)
Co2 O3 H3A . . 113(3)
Co2 O3 H3B . . 101(4)
H3A O3 H3B . . 112(5)
Co2 O4 H4A . . 108(3)
Co2 O4 H4B . . 113(3)
H4A O4 H4B . . 108(5)
C2 N3 C4 . . 126.2(7)
C4 N3' C2 . . 119.5(6)
C4 N5 Co1 . . 153.4(2)
C7 N6 Co1 . . 174.2(2)
C7 N8 C9 . . 119.2(2)
C9 N10 Co2 . . 177.4(2)
C12 N11 Co2 . . 170.1(2)
C12 N13 C14 . . 122.9(3)
C14 N15 Co1 . 4_565 171.5(2)
C17 N16 Co2 . . 173.0(2)
C19 N18 C17 . . 122.0(3)
C19 N20 Co1 . 2_575 164.3(2)
C22 N21 Co2 . . 168.5(3)
C24 N23 C22 . . 120.3(3)
N1 C2 N3 . . 168.3(10)
N1 C2 N3' . . 168.5(5)
N5 C4 N3 . . 167.7(9)
N5 C4 N3' . . 168.6(5)
N6 C7 N8 . . 174.4(3)
N10 C9 N8 . . 174.4(3)
N11 C12 N13 . . 172.4(3)
N15 C14 N13 . . 171.8(3)
N16 C17 N18 . . 172.7(3)
N20 C19 N18 . . 173.3(3)
N21 C22 N23 . . 173.7(3)
N25 C24 N23 . . 173.5(4)
N51 C52 N53 . . 173.0(3)
C54 N53 C52 . . 121.7(3)
N55 C54 N53 . . 165.8(7)
N56 C54 N53 . . 166.1(8)
C103 N100 C101 . . 110.9(3)
C103 N100 C105 . . 106.6(2)
C101 N100 C105 . . 111.7(2)
C103 N100 C107 . . 111.4(2)
C101 N100 C107 . . 106.4(2)
C105 N100 C107 . . 109.9(3)
N100 C101 C102 . . 114.9(3)
N100 C101 H10A . . 108.5
C102 C101 H10A . . 108.5
N100 C101 H10B . . 108.5
C102 C101 H10B . . 108.5
H10A C101 H10B . . 107.5
C101 C102 H10C . . 109.5
C101 C102 H10D . . 109.5
H10C C102 H10D . . 109.5
C101 C102 H10E . . 109.5
H10C C102 H10E . . 109.5
H10D C102 H10E . . 109.5
N100 C103 C104 . . 115.1(3)
N100 C103 H10F . . 108.5
C104 C103 H10F . . 108.5
N100 C103 H10G . . 108.5
C104 C103 H10G . . 108.5
H10F C103 H10G . . 107.5
C103 C104 H10H . . 109.5
C103 C104 H10I . . 109.5
H10H C104 H10I . . 109.5
C103 C104 H10J . . 109.5
H10H C104 H10J . . 109.5
H10I C104 H10J . . 109.5
C106 C105 N100 . . 114.8(3)
C106 C105 H10K . . 108.6
N100 C105 H10K . . 108.6
C106 C105 H10L . . 108.6
N100 C105 H10L . . 108.6
H10K C105 H10L . . 107.6
C105 C106 H10M . . 109.5
C105 C106 H10N . . 109.5
H10M C106 H10N . . 109.5
C105 C106 H10O . . 109.5
H10M C106 H10O . . 109.5
H10N C106 H10O . . 109.5
C108 C107 N100 . . 115.4(3)
C108 C107 H10P . . 108.4
N100 C107 H10P . . 108.4
C108 C107 H10Q . . 108.4
N100 C107 H10Q . . 108.4
H10P C107 H10Q . . 107.5
C107 C108 H10R . . 109.5
C107 C108 H10S . . 109.5
H10R C108 H10S . . 109.5
C107 C108 H10T . . 109.5
H10R C108 H10T . . 109.5
H10S C108 H10T . . 109.5
C203 N200 C205 . . 111.1(2)
C203 N200 C201 . . 111.6(2)
C205 N200 C201 . . 107.5(2)
C203 N200 C207 . . 106.4(2)
C205 N200 C207 . . 110.6(3)
C201 N200 C207 . . 109.6(2)
N200 C201 C202 . . 114.3(3)
N200 C201 H20A . . 108.7
C202 C201 H20A . . 108.7
N200 C201 H20B . . 108.7
C202 C201 H20B . . 108.7
H20A C201 H20B . . 107.6
C201 C202 H20C . . 109.5
C201 C202 H20D . . 109.5
H20C C202 H20D . . 109.5
C201 C202 H20E . . 109.5
H20C C202 H20E . . 109.5
H20D C202 H20E . . 109.5
N200 C203 C204 . . 113.3(3)
N200 C203 H20F . . 108.9
C204 C203 H20F . . 108.9
N200 C203 H20G . . 108.9
C204 C203 H20G . . 108.9
H20F C203 H20G . . 107.7
C203 C204 H20H . . 109.5
C203 C204 H20I . . 109.5
H20H C204 H20I . . 109.5
C203 C204 H20J . . 109.5
H20H C204 H20J . . 109.5
H20I C204 H20J . . 109.5
N200 C205 C206 . . 115.0(3)
N200 C205 H20K . . 108.5
C206 C205 H20K . . 108.5
N200 C205 H20L . . 108.5
C206 C205 H20L . . 108.5
H20K C205 H20L . . 107.5
C205 C206 H20M . . 109.5
C205 C206 H20N . . 109.5
H20M C206 H20N . . 109.5
C205 C206 H20O . . 109.5
H20M C206 H20O . . 109.5
H20N C206 H20O . . 109.5
C208 C207 N200 . . 114.2(3)
C208 C207 H20P . . 108.7
N200 C207 H20P . . 108.7
C208 C207 H20Q . . 108.7
N200 C207 H20Q . . 108.7
H20P C207 H20Q . . 107.6
C207 C208 H20R . . 109.5
C207 C208 H20S . . 109.5
H20R C208 H20S . . 109.5
C207 C208 H20T . . 109.5
H20R C208 H20T . . 109.5
H20S C208 H20T . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.094(2)
Co1 N15 4_464 2.099(2)
Co1 N6 . 2.113(2)
Co1 N20 2_574 2.114(3)
Co1 N5 . 2.114(3)
Co1 O2 . 2.116(2)
Co2 N11 . 2.099(2)
Co2 N10 . 2.105(2)
Co2 N16 . 2.107(3)
Co2 N21 . 2.109(3)
Co2 O3 . 2.116(2)
Co2 O4 . 2.126(2)
O1 H1A . 0.79(5)
O1 H1B . 0.71(4)
O2 H2A . 0.84(4)
O2 H2B . 0.71(4)
O3 H3A . 0.77(4)
O3 H3B . 0.84(6)
O4 H4A . 0.74(4)
O4 H4B . 0.77(5)
N1 C2 . 1.149(5)
N3 C2 . 1.278(9)
N3 C4 . 1.307(9)
N3' C4 . 1.334(6)
N3' C2 . 1.335(6)
N5 C4 . 1.149(4)
N6 C7 . 1.160(4)
N8 C7 . 1.308(4)
N8 C9 . 1.309(4)
N10 C9 . 1.158(4)
N11 C12 . 1.157(4)
N13 C12 . 1.308(4)
N13 C14 . 1.314(4)
N15 C14 . 1.145(4)
N15 Co1 4_565 2.099(2)
N16 C17 . 1.151(4)
N18 C19 . 1.309(4)
N18 C17 . 1.312(4)
N20 C19 . 1.155(4)
N20 Co1 2_575 2.114(3)
N21 C22 . 1.148(4)
N23 C24 . 1.304(4)
N23 C22 . 1.324(4)
N25 C24 . 1.161(5)
N51 C52 . 1.162(5)
C52 N53 . 1.301(4)
N53 C54 . 1.290(4)
C54 N55 . 1.159(8)
C54 N56 . 1.176(9)
N100 C103 . 1.513(4)
N100 C101 . 1.517(4)
N100 C105 . 1.520(4)
N100 C107 . 1.524(4)
C101 C102 . 1.522(5)
C101 H10A . 0.9900
C101 H10B . 0.9900
C102 H10C . 0.9800
C102 H10D . 0.9800
C102 H10E . 0.9800
C103 C104 . 1.523(5)
C103 H10F . 0.9900
C103 H10G . 0.9900
C104 H10H . 0.9800
C104 H10I . 0.9800
C104 H10J . 0.9800
C105 C106 . 1.517(5)
C105 H10K . 0.9900
C105 H10L . 0.9900
C106 H10M . 0.9800
C106 H10N . 0.9800
C106 H10O . 0.9800
C107 C108 . 1.512(5)
C107 H10P . 0.9900
C107 H10Q . 0.9900
C108 H10R . 0.9800
C108 H10S . 0.9800
C108 H10T . 0.9800
N200 C203 . 1.515(4)
N200 C205 . 1.516(4)
N200 C201 . 1.518(4)
N200 C207 . 1.539(4)
C201 C202 . 1.532(5)
C201 H20A . 0.9900
C201 H20B . 0.9900
C202 H20C . 0.9800
C202 H20D . 0.9800
C202 H20E . 0.9800
C203 C204 . 1.524(4)
C203 H20F . 0.9900
C203 H20G . 0.9900
C204 H20H . 0.9800
C204 H20I . 0.9800
C204 H20J . 0.9800
C205 C206 . 1.516(5)
C205 H20K . 0.9900
C205 H20L . 0.9900
C206 H20M . 0.9800
C206 H20N . 0.9800
C206 H20O . 0.9800
C207 C208 . 1.518(5)
C207 H20P . 0.9900
C207 H20Q . 0.9900
C208 H20R . 0.9800
C208 H20S . 0.9800
C208 H20T . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A N25 3_455 0.79(5) 2.08(5) 2.862(4) 168(4)
O1 H1B N55 2_574 0.71(4) 2.09(4) 2.792(7) 168(4)
O1 H1B N56 2_574 0.71(4) 2.22(4) 2.922(9) 170(4)
O2 H2A N25 3_445 0.84(4) 2.03(4) 2.862(4) 172(3)
O2 H2B N55 2_564 0.71(4) 2.27(4) 2.963(8) 169(4)
O2 H2B N56 2_564 0.71(4) 2.12(4) 2.819(8) 171(4)
O3 H3A N51 . 0.77(4) 2.07(4) 2.822(4) 165(4)
O3 H3B N1 3_545 0.84(6) 2.09(6) 2.904(4) 162(5)
O4 H4A N51 1_565 0.74(4) 2.23(4) 2.958(4) 172(4)
O4 H4B N1 3 0.77(5) 2.07(5) 2.833(4) 169(5)
C105 H10L N18 3_455 0.99 2.57 3.439(5) 146
C202 H20E N8 1_545 0.98 2.60 3.579(5) 173
C204 H20H N53 1_565 0.98 2.49 3.316(4) 142
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
C4 N3 C2 N1 132(2)
C4 N3' C2 N1 -148.8(18)
Co1 N5 C4 N3 -39(3)
Co1 N5 C4 N3' 73(2)
C2 N3 C4 N5 -131.3(19)
C2 N3' C4 N5 154.7(17)
C52 N53 C54 N55 114(2)
C52 N53 C54 N56 -118(2)
C103 N100 C101 C102 -55.4(4)
C105 N100 C101 C102 63.4(4)
C107 N100 C101 C102 -176.7(3)
C101 N100 C103 C104 -58.1(4)
C105 N100 C103 C104 -180.0(3)
C107 N100 C103 C104 60.2(4)
C103 N100 C105 C106 -178.8(3)
C101 N100 C105 C106 59.8(4)
C107 N100 C105 C106 -58.1(4)
C103 N100 C107 C108 60.6(4)
C101 N100 C107 C108 -178.4(3)
C105 N100 C107 C108 -57.3(4)
C203 N200 C201 C202 55.9(3)
C205 N200 C201 C202 178.0(3)
C207 N200 C201 C202 -61.7(3)
C205 N200 C203 C204 -59.1(4)
C201 N200 C203 C204 60.9(3)
C207 N200 C203 C204 -179.6(3)
C203 N200 C205 C206 -57.3(4)
C201 N200 C205 C206 -179.7(3)
C207 N200 C205 C206 60.6(4)
C203 N200 C207 C208 179.3(3)
C205 N200 C207 C208 58.5(4)
C201 N200 C207 C208 -59.9(4)

_cod_database_fobs_code 2241894
