#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/38/7033854.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_7033854
loop_
_publ_author_name
'Zheng, Meng-Xi'
'Gao, Xiang-Jing'
'Zhang, Chuan-Lei'
'Qin, Ling'
'Zheng, He-Gen'
_publ_section_title
;
 Assembly of various degrees of interpenetration of Co-MOFs based on
 mononuclear or dinuclear cluster units: magnetic properties and gas
 adsorption.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4758
_journal_paper_doi               10.1039/c4dt04011b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C84 H58 Co2 N6 O9'
_chemical_formula_sum            'C84 H58 Co2 N6 O9'
_chemical_formula_weight         1413.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.451(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2737(18)
_cell_length_b                   29.146(2)
_cell_length_c                   13.8719(12)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.035
_cell_measurement_theta_min      2.307
_cell_volume                     8542.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0928P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                4943
_reflns_number_total             7552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt04011b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033853--7033855.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     '-C 2yc   '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7033854
loop_
_symmetry_equiv_pos_as_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'
'-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_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 0.43070(7) 0.22577(5) 0.38894(10) 0.0501(5) Uani 1 1 d U . .
H1 H 0.4451 0.2555 0.3860 0.060 Uiso 1 1 calc R . .
C2 C 0.41850(7) 0.19875(5) 0.30347(11) 0.0512(5) Uani 1 1 d U . .
H2 H 0.4253 0.2103 0.2453 0.061 Uiso 1 1 calc R . .
C3 C 0.39627(6) 0.15456(4) 0.30390(10) 0.0413(4) Uani 1 1 d U . .
C4 C 0.38715(7) 0.14032(5) 0.39305(11) 0.0553(5) Uani 1 1 d U . .
H4 H 0.3714 0.1111 0.3970 0.066 Uiso 1 1 calc R . .
C5 C 0.40110(7) 0.16885(5) 0.47604(11) 0.0540(5) Uani 1 1 d U . .
H5 H 0.3950 0.1579 0.5352 0.065 Uiso 1 1 calc R . .
C6 C 0.38593(6) 0.12348(4) 0.21565(10) 0.0413(4) Uani 1 1 d U . .
C7 C 0.42570(6) 0.12456(4) 0.15595(10) 0.0425(4) Uani 1 1 d U . .
H7 H 0.4577 0.1465 0.1696 0.051 Uiso 1 1 calc R . .
C8 C 0.41919(6) 0.09431(4) 0.07754(10) 0.0442(4) Uani 1 1 d U . .
H8 H 0.4476 0.0953 0.0408 0.053 Uiso 1 1 calc R . .
C9 C 0.37020(6) 0.06196(4) 0.05214(10) 0.0453(4) Uani 1 1 d U A .
C10 C 0.32852(7) 0.06232(5) 0.10849(12) 0.0557(5) Uani 1 1 d U . .
H10 H 0.2943 0.0423 0.0915 0.067 Uiso 1 1 calc R . .
C11 C 0.33719(7) 0.09178(5) 0.18876(11) 0.0519(5) Uani 1 1 d U . .
H11 H 0.3094 0.0904 0.2265 0.062 Uiso 1 1 calc R . .
C12 C 0.40120(7) 0.03236(5) -0.09226(10) 0.0457(4) Uani 1 1 d U A .
C13 C 0.40623(7) 0.07209(5) -0.14424(11) 0.0541(5) Uani 1 1 d U . .
H13 H 0.3829 0.0979 -0.1389 0.065 Uiso 1 1 calc R . .
C14 C 0.44537(7) 0.07387(5) -0.20357(11) 0.0540(5) Uani 1 1 d U . .
H14 H 0.4492 0.1013 -0.2353 0.065 Uiso 1 1 calc R . .
C15 C 0.47919(7) 0.03581(4) -0.21721(10) 0.0447(4) Uani 1 1 d U . .
C16 C 0.47088(7) -0.00422(5) -0.16801(11) 0.0509(5) Uani 1 1 d U . .
H16 H 0.4912 -0.0309 -0.1777 0.061 Uiso 1 1 calc R . .
C17 C 0.43392(7) -0.00561(5) -0.10598(11) 0.0531(5) Uani 1 1 d U . .
H17 H 0.4309 -0.0328 -0.0726 0.064 Uiso 1 1 calc R . .
C18 C 0.32580(7) -0.01070(5) -0.03042(11) 0.0501(5) Uani 1 1 d U A .
C19 C 0.33677(8) -0.03963(5) 0.05172(12) 0.0639(6) Uani 1 1 d U . .
H19 H 0.3699 -0.0337 0.1109 0.077 Uiso 1 1 calc R . .
C20 C 0.29860(8) -0.07746(5) 0.04631(13) 0.0654(6) Uani 1 1 d U A .
H20 H 0.3063 -0.0968 0.1023 0.079 Uiso 1 1 calc R . .
C21 C 0.24943(7) -0.08718(5) -0.04006(12) 0.0538(4) Uani 1 1 d U . .
C22 C 0.24148(8) -0.05880(6) -0.12309(13) 0.0691(5) Uani 1 1 d U A .
H22 H 0.2096 -0.0653 -0.1835 0.083 Uiso 1 1 calc R . .
C23 C 0.27922(8) -0.02151(6) -0.11844(12) 0.0636(5) Uani 1 1 d U . .
H23 H 0.2732 -0.0033 -0.1757 0.076 Uiso 1 1 calc R A .
C24 C 0.20538(9) -0.12600(7) -0.04473(16) 0.0513(7) Uani 0.7206(12) 1 d PU A 1
C25 C 0.13916(11) -0.11593(7) -0.0777(2) 0.0686(9) Uani 0.7206(12) 1 d PU A 1
H25A H 0.1246 -0.0862 -0.0948 0.082 Uiso 0.7206(12) 1 calc PR A 1
C26 C 0.09760(10) -0.15160(7) -0.08326(19) 0.0664(8) Uani 0.7206(12) 1 d PU A 1
H26A H 0.0547 -0.1450 -0.0997 0.080 Uiso 0.7206(12) 1 calc PR A 1
N3 N 0.11670(7) -0.19677(5) -0.06561(12) 0.0469(5) Uani 0.7206(12) 1 d P . 1
C27 C 0.17613(10) -0.20279(7) -0.03728(19) 0.0639(8) Uani 0.7206(12) 1 d PU A 1
H27A H 0.1906 -0.2327 -0.0220 0.077 Uiso 0.7206(12) 1 calc PR A 1
C28 C 0.22124(10) -0.16919(8) -0.0271(2) 0.0686(8) Uani 0.7206(12) 1 d PU A 1
H28A H 0.2638 -0.1773 -0.0072 0.082 Uiso 0.7206(12) 1 calc PR A 1
C24' C 0.2063(3) -0.1266(2) -0.0480(5) 0.0642(10) Uani 0.2794(12) 1 d PU A 2
C25' C 0.1728(3) -0.1353(2) 0.0219(4) 0.0640(10) Uani 0.2794(12) 1 d PU A 2
H25B H 0.1798 -0.1170 0.0794 0.077 Uiso 0.2794(12) 1 calc PR A 2
C26' C 0.1295(3) -0.1711(2) 0.0039(4) 0.0640(10) Uani 0.2794(12) 1 d PU A 2
H26B H 0.1078 -0.1742 0.0508 0.077 Uiso 0.2794(12) 1 calc PR A 2
N3' N 0.1162(2) -0.19874(18) -0.0641(4) 0.0637(9) Uani 0.2794(12) 1 d PU . 2
C27' C 0.1611(2) -0.1987(2) -0.1227(4) 0.0633(9) Uani 0.2794(12) 1 d PU A 2
H27B H 0.1611 -0.2230 -0.1661 0.076 Uiso 0.2794(12) 1 calc PR A 2
C28' C 0.2036(3) -0.1626(2) -0.1133(4) 0.0635(10) Uani 0.2794(12) 1 d PU A 2
H28B H 0.2308 -0.1629 -0.1522 0.076 Uiso 0.2794(12) 1 calc PR A 2
C29 C 0.41341(6) 0.20771(4) 0.77274(10) 0.0424(4) Uani 1 1 d U . .
C30 C 0.35873(6) 0.20069(5) 0.81221(10) 0.0477(4) Uani 1 1 d U . .
C31 C 0.29734(8) 0.20303(8) 0.75159(13) 0.0937(5) Uani 1 1 d U . .
H31 H 0.2883 0.2076 0.6821 0.112 Uiso 1 1 calc R . .
C32 C 0.24837(8) 0.19872(8) 0.79182(13) 0.0981(5) Uani 1 1 d U . .
H32 H 0.2069 0.2001 0.7483 0.118 Uiso 1 1 calc R . .
C33 C 0.25864(7) 0.19246(6) 0.89374(11) 0.0613(4) Uani 1 1 d U . .
C34 C 0.32002(7) 0.18750(5) 0.95212(11) 0.0582(4) Uani 1 1 d U . .
H34 H 0.3291 0.1809 1.0209 0.070 Uiso 1 1 calc R . .
C35 C 0.36922(7) 0.19197(5) 0.91269(11) 0.0566(4) Uani 1 1 d U . .
H35 H 0.4106 0.1890 0.9557 0.068 Uiso 1 1 calc R . .
C36 C 0.20671(7) 0.19040(6) 0.93952(11) 0.0579(4) Uani 1 1 d U . .
C37 C 0.14691(7) 0.20408(6) 0.88915(12) 0.0690(4) Uani 1 1 d U . .
H37 H 0.1371 0.2142 0.8224 0.083 Uiso 1 1 calc R . .
C38 C 0.10012(7) 0.20332(6) 0.93507(12) 0.0690(3) Uani 1 1 d U . .
H38 H 0.0597 0.2134 0.8985 0.083 Uiso 1 1 calc R . .
C39 C 0.11120(7) 0.18824(6) 1.03224(12) 0.0646(3) Uani 1 1 d U . .
C40 C 0.17044(8) 0.17301(8) 1.08119(14) 0.0917(3) Uani 1 1 d U . .
H40 H 0.1797 0.1620 1.1472 0.110 Uiso 1 1 calc R . .
C41 C 0.21767(8) 0.17325(8) 1.03628(14) 0.0974(4) Uani 1 1 d U . .
H41 H 0.2574 0.1617 1.0718 0.117 Uiso 1 1 calc R . .
C42 C 0.06273(6) 0.18976(5) 1.08527(10) 0.0479(4) Uani 1 1 d U . .
Co1 Co 0.457696(7) 0.250751(6) 0.613220(12) 0.03694(5) Uani 1 1 d . . .
N1 N 0.42299(5) 0.21150(4) 0.47603(8) 0.0428(3) Uani 1 1 d . . .
N2 N 0.36373(6) 0.03025(4) -0.02605(9) 0.0545(4) Uani 1 1 d . . .
O1 O 0.46720(4) 0.20545(3) 0.83569(7) 0.0498(3) Uani 1 1 d . . .
O2 O 0.40006(4) 0.21650(3) 0.67864(7) 0.0504(3) Uani 1 1 d U . .
O3 O 0.07464(5) 0.17008(4) 1.16958(8) 0.0718(4) Uani 1 1 d . . .
O4 O 0.01244(4) 0.21141(3) 1.04295(7) 0.0522(3) Uani 1 1 d . . .
O5 O 0.5000 0.29020(4) 0.7500 0.0377(4) Uani 1 2 d S . .
H5A H 0.4718 0.2973 0.7767 0.057 Uiso 0.50 1 d PR . .
H5B H 0.5286 0.2742 0.7917 0.057 Uiso 0.50 1 d PR . .
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'
Co Co 0.3494 0.9721 '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'
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
N1 C1 C2 123.53(13) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.21(14) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.08(13) . .
C4 C3 C6 121.90(12) . .
C2 C3 C6 121.95(13) . .
C5 C4 C3 120.72(14) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N1 C5 C4 123.31(14) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C6 C7 116.58(12) . .
C11 C6 C3 122.32(14) . .
C7 C6 C3 121.09(12) . .
C8 C7 C6 122.02(13) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 120.71(14) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 N2 121.22(12) . .
C10 C9 C8 117.34(13) . .
N2 C9 C8 121.43(14) . .
C11 C10 C9 120.95(13) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C6 122.28(15) . .
C10 C11 H11 118.9 . .
C6 C11 H11 118.9 . .
C17 C12 C13 117.89(15) . .
C17 C12 N2 120.01(13) . .
C13 C12 N2 122.10(13) . .
C14 C13 C12 120.86(14) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 121.70(13) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C16 116.16(15) . .
C14 C15 C15 123.56(10) . 2_654
C16 C15 C15 120.25(10) . 2_654
C17 C16 C15 122.22(14) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C16 C17 C12 121.05(14) . .
C16 C17 H17 119.5 . .
C12 C17 H17 119.5 . .
C23 C18 C19 118.98(14) . .
C23 C18 N2 119.62(13) . .
C19 C18 N2 121.38(12) . .
C18 C19 C20 120.00(14) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 121.33(15) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 117.38(14) . .
C20 C21 C24' 123.0(3) . .
C22 C21 C24' 119.6(3) . .
C20 C21 C24 121.92(16) . .
C22 C21 C24 120.69(14) . .
C24' C21 C24 2.3(3) . .
C23 C22 C21 121.53(14) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C18 120.60(15) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
C28 C24 C25 116.54(19) . .
C28 C24 C21 126.07(19) . .
C25 C24 C21 117.26(17) . .
C26 C25 C24 118.04(19) . .
C26 C25 H25A 121.0 . .
C24 C25 H25A 121.0 . .
C25 C26 N3 123.0(2) . .
C25 C26 H26A 118.5 . .
N3 C26 H26A 118.5 . .
C27 N3 C26 114.81(17) . .
C27 N3 Co1 127.64(14) . 4_545
C26 N3 Co1 116.71(12) . 4_545
N3 C27 C28 126.1(2) . .
N3 C27 H27A 117.0 . .
C28 C27 H27A 117.0 . .
C24 C28 C27 121.3(2) . .
C24 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
C28' C24' C25' 113.0(6) . .
C28' C24' C21 122.3(6) . .
C25' C24' C21 123.7(5) . .
C26' C25' C24' 119.7(5) . .
C26' C25' H25B 120.2 . .
C24' C25' H25B 120.2 . .
N3' C26' C25' 128.9(7) . .
N3' C26' H26B 115.5 . .
C25' C26' H26B 115.6 . .
C26' N3' C27' 113.0(5) . .
C26' N3' Co1 132.8(5) . 4_545
C27' N3' Co1 114.2(4) . 4_545
C28' C27' N3' 120.5(5) . .
C28' C27' H27B 119.8 . .
N3' C27' H27B 119.7 . .
C24' C28' C27' 121.7(6) . .
C24' C28' H28B 119.2 . .
C27' C28' H28B 119.2 . .
O1 C29 O2 126.43(14) . .
O1 C29 C30 116.80(12) . .
O2 C29 C30 116.75(10) . .
C31 C30 C35 117.05(15) . .
C31 C30 C29 122.74(14) . .
C35 C30 C29 120.21(11) . .
C30 C31 C32 120.92(16) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 122.29(15) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C34 C33 C32 115.91(16) . .
C34 C33 C36 120.89(14) . .
C32 C33 C36 123.20(13) . .
C33 C34 C35 122.03(15) . .
C33 C34 H34 119.0 . .
C35 C34 H34 119.0 . .
C30 C35 C34 121.58(13) . .
C30 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C37 C36 C41 116.82(16) . .
C37 C36 C33 122.62(15) . .
C41 C36 C33 120.55(13) . .
C36 C37 C38 121.29(15) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C39 C38 C37 122.23(14) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C40 C39 C38 116.37(16) . .
C40 C39 C42 120.44(15) . .
C38 C39 C42 123.14(13) . .
C39 C40 C41 122.18(17) . .
C39 C40 H40 118.9 . .
C41 C40 H40 118.9 . .
C36 C41 C40 120.99(16) . .
C36 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
O3 C42 O4 124.02(14) . .
O3 C42 C39 118.40(12) . .
O4 C42 C39 117.57(13) . .
O2 Co1 O1 95.11(4) . 2_656
O2 Co1 O4 176.67(4) . 8
O1 Co1 O4 88.21(4) 2_656 8
O2 Co1 N1 91.87(4) . .
O1 Co1 N1 89.36(4) 2_656 .
O4 Co1 N1 88.13(4) 8 .
O2 Co1 N3' 87.13(15) . 4
O1 Co1 N3' 176.39(14) 2_656 4
O4 Co1 N3' 89.55(15) 8 4
N1 Co1 N3' 93.40(13) . 4
O2 Co1 O5 91.75(3) . .
O1 Co1 O5 87.61(3) 2_656 .
O4 Co1 O5 88.41(3) 8 .
N1 Co1 O5 175.47(3) . .
N3' Co1 O5 89.50(13) 4 .
O2 Co1 N3 87.35(5) . 4
O1 Co1 N3 175.34(5) 2_656 4
O4 Co1 N3 89.33(5) 8 4
N1 Co1 N3 94.53(5) . 4
N3' Co1 N3 1.15(14) 4 4
O5 Co1 N3 88.36(5) . 4
C5 N1 C1 116.13(12) . .
C5 N1 Co1 121.72(9) . .
C1 N1 Co1 121.45(9) . .
C9 N2 C12 122.30(12) . .
C9 N2 C18 119.45(13) . .
C12 N2 C18 117.41(12) . .
C29 O1 Co1 134.59(9) . 2_656
C29 O2 Co1 125.27(8) . .
C42 O4 Co1 127.55(9) . 8_456
Co1 O5 Co1 115.78(5) 2_656 .
Co1 O5 H5A 85.6 2_656 .
Co1 O5 H5A 109.5 . .
Co1 O5 H5B 24.2 2_656 .
Co1 O5 H5B 109.3 . .
H5A O5 H5B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3392(19) .
C1 C2 1.377(2) .
C1 H1 0.9300 .
C2 C3 1.3805(19) .
C2 H2 0.9300 .
C3 C4 1.379(2) .
C3 C6 1.4811(18) .
C4 C5 1.374(2) .
C4 H4 0.9300 .
C5 N1 1.3353(18) .
C5 H5 0.9300 .
C6 C11 1.3841(19) .
C6 C7 1.391(2) .
C7 C8 1.3717(19) .
C7 H7 0.9300 .
C8 C9 1.4003(19) .
C8 H8 0.9300 .
C9 C10 1.390(2) .
C9 N2 1.3972(18) .
C10 C11 1.370(2) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.371(2) .
C12 C13 1.387(2) .
C12 N2 1.425(2) .
C13 C14 1.376(2) .
C13 H13 0.9300 .
C14 C15 1.387(2) .
C14 H14 0.9300 .
C15 C16 1.393(2) .
C15 C15 1.490(3) 2_654
C16 C17 1.367(2) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.366(2) .
C18 C19 1.376(2) .
C18 N2 1.4522(18) .
C19 C20 1.380(2) .
C19 H19 0.9300 .
C20 C21 1.373(2) .
C20 H20 0.9300 .
C21 C22 1.383(2) .
C21 C24' 1.480(7) .
C21 C24 1.486(3) .
C22 C23 1.363(2) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C28 1.310(3) .
C24 C25 1.430(3) .
C25 C26 1.378(3) .
C25 H25A 0.9300 .
C26 N3 1.382(3) .
C26 H26A 0.9300 .
N3 C27 1.268(3) .
N3 Co1 2.1975(15) 4_545
C27 C28 1.378(3) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C24' C28' 1.375(9) .
C24' C25' 1.421(9) .
C25' C26' 1.390(8) .
C25' H25B 0.9300 .
C26' N3' 1.204(7) .
C26' H26B 0.9300 .
N3' C27' 1.475(8) .
N3' Co1 2.152(5) 4_545
C27' C28' 1.392(8) .
C27' H27B 0.9300 .
C28' H28B 0.9300 .
C29 O1 1.2410(14) .
C29 O2 1.2697(16) .
C29 C30 1.499(2) .
C30 C31 1.3616(19) .
C30 C35 1.362(2) .
C31 C32 1.379(3) .
C31 H31 0.9300 .
C32 C33 1.371(2) .
C32 H32 0.9300 .
C33 C34 1.3584(19) .
C33 C36 1.486(2) .
C34 C35 1.377(2) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.354(2) .
C36 C41 1.380(2) .
C37 C38 1.383(3) .
C37 H37 0.9300 .
C38 C39 1.364(2) .
C38 H38 0.9300 .
C39 C40 1.354(2) .
C39 C42 1.487(2) .
C40 C41 1.382(3) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 O3 1.2534(18) .
C42 O4 1.2575(15) .
Co1 O2 2.0508(10) .
Co1 O1 2.0720(9) 2_656
Co1 O4 2.0990(10) 8
Co1 N1 2.1441(11) .
Co1 N3' 2.152(5) 4
Co1 O5 2.1629(6) .
Co1 N3 2.1975(15) 4
O1 Co1 2.0720(9) 2_656
O4 Co1 2.0990(10) 8_456
O5 Co1 2.1629(6) 2_656
O5 H5A 0.8500 .
O5 H5B 0.8500 .
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_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.9(2) . .
C1 C2 C3 C4 0.5(2) . .
C1 C2 C3 C6 -176.54(13) . .
C2 C3 C4 C5 -1.4(2) . .
C6 C3 C4 C5 175.65(13) . .
C3 C4 C5 N1 1.0(2) . .
C4 C3 C6 C11 37.72(19) . .
C2 C3 C6 C11 -145.45(14) . .
C4 C3 C6 C7 -141.61(14) . .
C2 C3 C6 C7 35.22(19) . .
C11 C6 C7 C8 -3.21(18) . .
C3 C6 C7 C8 176.16(12) . .
C6 C7 C8 C9 2.39(19) . .
C7 C8 C9 C10 0.83(19) . .
C7 C8 C9 N2 -178.58(12) . .
N2 C9 C10 C11 176.29(12) . .
C8 C9 C10 C11 -3.1(2) . .
C9 C10 C11 C6 2.3(2) . .
C7 C6 C11 C10 0.87(19) . .
C3 C6 C11 C10 -178.49(12) . .
C17 C12 C13 C14 -3.21(19) . .
N2 C12 C13 C14 176.57(12) . .
C12 C13 C14 C15 2.7(2) . .
C13 C14 C15 C16 0.40(19) . .
C13 C14 C15 C15 178.39(14) . 2_654
C14 C15 C16 C17 -2.93(19) . .
C15 C15 C16 C17 179.01(14) 2_654 .
C15 C16 C17 C12 2.4(2) . .
C13 C12 C17 C16 0.72(19) . .
N2 C12 C17 C16 -179.07(12) . .
C23 C18 C19 C20 -3.7(3) . .
N2 C18 C19 C20 177.88(16) . .
C18 C19 C20 C21 0.2(3) . .
C19 C20 C21 C22 3.0(3) . .
C19 C20 C21 C24' -178.2(4) . .
C19 C20 C21 C24 -175.92(18) . .
C20 C21 C22 C23 -2.6(3) . .
C24' C21 C22 C23 178.5(3) . .
C24 C21 C22 C23 176.28(18) . .
C21 C22 C23 C18 -0.9(3) . .
C19 C18 C23 C22 4.1(3) . .
N2 C18 C23 C22 -177.48(16) . .
C20 C21 C24 C28 -57.4(3) . .
C22 C21 C24 C28 123.8(3) . .
C24' C21 C24 C28 63(7) . .
C20 C21 C24 C25 126.8(2) . .
C22 C21 C24 C25 -52.1(3) . .
C24' C21 C24 C25 -113(7) . .
C28 C24 C25 C26 3.2(4) . .
C21 C24 C25 C26 179.5(2) . .
C24 C25 C26 N3 -4.8(4) . .
C25 C26 N3 C27 4.4(4) . .
C25 C26 N3 Co1 -165.9(2) . 4_545
C26 N3 C27 C28 -2.7(4) . .
Co1 N3 C27 C28 166.4(2) 4_545 .
C25 C24 C28 C27 -1.7(4) . .
C21 C24 C28 C27 -177.5(2) . .
N3 C27 C28 C24 1.5(4) . .
C20 C21 C24' C28' -114.8(5) . .
C22 C21 C24' C28' 63.9(6) . .
C24 C21 C24' C28' -175(7) . .
C20 C21 C24' C25' 53.4(7) . .
C22 C21 C24' C25' -127.8(5) . .
C24 C21 C24' C25' -7(6) . .
C28' C24' C25' C26' -15.9(8) . .
C21 C24' C25' C26' 174.9(5) . .
C24' C25' C26' N3' 2.7(9) . .
C25' C26' N3' C27' 12.5(9) . .
C25' C26' N3' Co1 -169.9(4) . 4_545
C26' N3' C27' C28' -14.7(7) . .
Co1 N3' C27' C28' 167.3(4) 4_545 .
C25' C24' C28' C27' 13.0(8) . .
C21 C24' C28' C27' -177.7(5) . .
N3' C27' C28' C24' 1.7(8) . .
O1 C29 C30 C31 178.89(16) . .
O2 C29 C30 C31 0.6(2) . .
O1 C29 C30 C35 -0.5(2) . .
O2 C29 C30 C35 -178.79(13) . .
C35 C30 C31 C32 2.8(3) . .
C29 C30 C31 C32 -176.60(18) . .
C30 C31 C32 C33 0.7(4) . .
C31 C32 C33 C34 -4.5(3) . .
C31 C32 C33 C36 176.4(2) . .
C32 C33 C34 C35 4.7(3) . .
C36 C33 C34 C35 -176.08(15) . .
C31 C30 C35 C34 -2.5(2) . .
C29 C30 C35 C34 176.90(14) . .
C33 C34 C35 C30 -1.4(3) . .
C34 C33 C36 C37 166.45(17) . .
C32 C33 C36 C37 -14.4(3) . .
C34 C33 C36 C41 -14.9(3) . .
C32 C33 C36 C41 164.2(2) . .
C41 C36 C37 C38 3.7(3) . .
C33 C36 C37 C38 -177.62(16) . .
C36 C37 C38 C39 -1.0(3) . .
C37 C38 C39 C40 -1.4(3) . .
C37 C38 C39 C42 176.16(16) . .
C38 C39 C40 C41 1.0(3) . .
C42 C39 C40 C41 -176.65(18) . .
C37 C36 C41 C40 -4.1(3) . .
C33 C36 C41 C40 177.20(18) . .
C39 C40 C41 C36 1.8(3) . .
C40 C39 C42 O3 -11.2(2) . .
C38 C39 C42 O3 171.40(15) . .
C40 C39 C42 O4 167.87(16) . .
C38 C39 C42 O4 -9.6(2) . .
C4 C5 N1 C1 0.3(2) . .
C4 C5 N1 Co1 -170.21(11) . .
C2 C1 N1 C5 -1.3(2) . .
C2 C1 N1 Co1 169.30(11) . .
O2 Co1 N1 C5 -28.07(11) . .
O1 Co1 N1 C5 67.03(11) 2_656 .
O4 Co1 N1 C5 155.26(11) 8 .
N3' Co1 N1 C5 -115.31(18) 4 .
O5 Co1 N1 C5 115.0(5) . .
N3 Co1 N1 C5 -115.56(12) 4 .
O2 Co1 N1 C1 161.88(11) . .
O1 Co1 N1 C1 -103.02(11) 2_656 .
O4 Co1 N1 C1 -14.79(11) 8 .
N3' Co1 N1 C1 74.65(18) 4 .
O5 Co1 N1 C1 -55.1(5) . .
N3 Co1 N1 C1 74.39(11) 4 .
C10 C9 N2 C12 172.77(12) . .
C8 C9 N2 C12 -7.84(19) . .
C10 C9 N2 C18 -17.99(18) . .
C8 C9 N2 C18 161.40(12) . .
C17 C12 N2 C9 127.50(14) . .
C13 C12 N2 C9 -52.28(17) . .
C17 C12 N2 C18 -41.95(17) . .
C13 C12 N2 C18 138.27(13) . .
C23 C18 N2 C9 128.02(16) . .
C19 C18 N2 C9 -53.6(2) . .
C23 C18 N2 C12 -62.22(19) . .
C19 C18 N2 C12 116.16(17) . .
O2 C29 O1 Co1 59.3(2) . 2_656
C30 C29 O1 Co1 -118.87(13) . 2_656
O1 C29 O2 Co1 -22.73(19) . .
C30 C29 O2 Co1 155.40(9) . .
O1 Co1 O2 C29 57.86(11) 2_656 .
O4 Co1 O2 C29 -122.6(6) 8 .
N1 Co1 O2 C29 147.39(11) . .
N3' Co1 O2 C29 -119.30(17) 4 .
O5 Co1 O2 C29 -29.89(11) . .
N3 Co1 O2 C29 -118.17(11) 4 .
O3 C42 O4 Co1 32.97(19) . 8_456
C39 C42 O4 Co1 -146.01(11) . 8_456
O2 Co1 O5 Co1 56.23(3) . 2_656
O1 Co1 O5 Co1 -38.82(3) 2_656 2_656
O4 Co1 O5 Co1 -127.10(3) 8 2_656
N1 Co1 O5 Co1 -86.8(5) . 2_656
N3' Co1 O5 Co1 143.34(15) 4 2_656
N3 Co1 O5 Co1 143.52(5) 4 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.012 1129 190 ' '
2 0.500 0.500 -0.001 1129 190 ' '
3 0.726 0.206 0.190 16 1 ' '
4 0.226 0.706 0.190 16 1 ' '
5 0.273 0.206 0.310 16 1 ' '
6 0.773 0.706 0.310 16 1 ' '
7 0.226 0.294 0.690 16 1 ' '
8 0.726 0.794 0.690 16 1 ' '
9 0.773 0.294 0.810 16 1 ' '
10 0.273 0.794 0.810 16 1 ' '
