#------------------------------------------------------------------------------
#$Date: 2019-10-23 06:15:44 +0300 (Wed, 23 Oct 2019) $
#$Revision: 219461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234751.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_7234751
loop_
_publ_author_name
'Han, Defang'
'Huang, Kun'
'Li, Xianglin'
'Peng, Mengni'
'Jing, Linhai'
'Yu, Baoyi'
'Chen, Zeqin'
'Qin, Dabin'
_publ_section_title
;
 Temperature-induced structural diversity of metal--organic frameworks and
 their applications in selective sensing of nitrobenzene and
 electrocatalyzing the oxygen evolution reaction
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33890
_journal_paper_doi               10.1039/C9RA07031A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         '0.5(C152 H100 Co2 N16 O16), 2(C2 H3 N)'
_chemical_formula_sum            'C80 H56 Co N10 O8'
_chemical_formula_weight         1344.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.227(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1122(9)
_cell_length_b                   27.0471(18)
_cell_length_c                   9.1595(7)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.46
_cell_volume                     3320.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            80396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         2.459
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_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)+(0.0403P)²+1.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5696
_reflns_number_total             7367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07031a2.cif
_cod_data_source_block           mo_co140_0ma-auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7234751
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.5000 0.0000 0.02742(9) Uani 1 2 d S T P
O1 O 0.13022(9) 0.46147(5) 0.12694(15) 0.0394(3) Uani 1 1 d . . .
O2 O 0.13157(13) 0.45821(7) 0.36831(19) 0.0712(5) Uani 1 1 d . . .
O3 O 0.21587(12) 0.41105(6) 0.59780(18) 0.0541(4) Uani 1 1 d . . .
H2 H 0.182(2) 0.4305(10) 0.508(3) 0.081 Uiso 1 1 d R . .
O4 O 0.34186(13) 0.35988(7) 0.66909(18) 0.0664(5) Uani 1 1 d . . .
N1 N 0.08447(11) 0.52767(5) -0.14007(18) 0.0344(3) Uani 1 1 d . . .
N2 N 0.14333(12) 0.58465(5) -0.26065(18) 0.0368(4) Uani 1 1 d . . .
N3 N 0.03348(12) 0.85933(5) -0.27106(19) 0.0395(4) Uani 1 1 d . . .
N4 N 0.03858(11) 0.93469(5) -0.35979(17) 0.0344(3) Uani 1 1 d . . .
N5 N 0.6690(4) 0.3518(2) 0.8390(8) 0.217(3) Uani 1 1 d . . .
C1 C 0.16794(14) 0.44843(7) 0.2629(2) 0.0355(4) Uani 1 1 d . . .
C2 C 0.26680(13) 0.42222(6) 0.3019(2) 0.0304(4) Uani 1 1 d . . .
C3 C 0.31893(13) 0.39975(6) 0.4333(2) 0.0304(4) Uani 1 1 d . . .
C4 C 0.41950(13) 0.37942(7) 0.4296(2) 0.0342(4) Uani 1 1 d . . .
H4 H 0.4577 0.3636 0.5264 0.041 Uiso 1 1 calc R . .
C5 C 0.47456(13) 0.42265(7) 0.3866(2) 0.0370(4) Uani 1 1 d . . .
C6 C 0.42026(14) 0.44488(7) 0.2489(2) 0.0386(4) Uani 1 1 d . . .
C7 C 0.45988(19) 0.48393(8) 0.1906(3) 0.0539(6) Uani 1 1 d . . .
H7 H 0.4238 0.4987 0.0983 0.065 Uiso 1 1 calc R . .
C8 C 0.5547(2) 0.50088(9) 0.2723(4) 0.0673(8) Uani 1 1 d . . .
H8 H 0.5825 0.5270 0.2337 0.081 Uiso 1 1 calc R . .
C9 C 0.60762(18) 0.47938(9) 0.4091(4) 0.0625(7) Uani 1 1 d . . .
H9 H 0.6707 0.4913 0.4626 0.075 Uiso 1 1 calc R . .
C10 C 0.56833(15) 0.44008(8) 0.4687(3) 0.0488(5) Uani 1 1 d . . .
H10 H 0.6042 0.4258 0.5619 0.059 Uiso 1 1 calc R . .
C11 C 0.31861(14) 0.42096(7) 0.1777(2) 0.0359(4) Uani 1 1 d . . .
H11 H 0.2794 0.4369 0.0818 0.043 Uiso 1 1 calc R . .
C12 C 0.33939(13) 0.36656(7) 0.1564(2) 0.0364(4) Uani 1 1 d . . .
C13 C 0.30939(16) 0.34015(9) 0.0211(3) 0.0501(5) Uani 1 1 d . . .
H13 H 0.2727 0.3552 -0.0704 0.060 Uiso 1 1 calc R . .
C14 C 0.33514(18) 0.29035(10) 0.0244(3) 0.0619(7) Uani 1 1 d . . .
H14 H 0.3146 0.2719 -0.0657 0.074 Uiso 1 1 calc R . .
C15 C 0.39049(19) 0.26818(8) 0.1587(3) 0.0598(7) Uani 1 1 d . . .
H15 H 0.4075 0.2350 0.1586 0.072 Uiso 1 1 calc R . .
C16 C 0.42143(15) 0.29503(7) 0.2951(3) 0.0459(5) Uani 1 1 d . . .
H16 H 0.4594 0.2801 0.3860 0.055 Uiso 1 1 calc R . .
C17 C 0.39487(13) 0.34411(7) 0.2933(2) 0.0348(4) Uani 1 1 d . . .
C18 C 0.29237(15) 0.38894(7) 0.5766(2) 0.0380(4) Uani 1 1 d . . .
C19 C 0.11711(14) 0.57314(6) -0.1349(2) 0.0351(4) Uani 1 1 d . . .
H19 H 0.1217 0.5949 -0.0544 0.042 Uiso 1 1 calc R . .
C20 C 0.18180(14) 0.63091(7) -0.2923(2) 0.0362(4) Uani 1 1 d . . .
C21 C 0.12831(14) 0.67542(6) -0.2880(2) 0.0345(4) Uani 1 1 d . . .
C22 C 0.03941(14) 0.67778(7) -0.2523(2) 0.0389(4) Uani 1 1 d . . .
H22 H 0.0088 0.6485 -0.2383 0.047 Uiso 1 1 calc R . .
C23 C -0.00503(14) 0.72268(7) -0.2369(2) 0.0379(4) Uani 1 1 d . . .
C24 C 0.03914(14) 0.76785(7) -0.2658(2) 0.0366(4) Uani 1 1 d . . .
C25 C -0.00738(15) 0.81297(7) -0.2426(2) 0.0404(4) Uani 1 1 d . . .
C26 C -0.08844(17) 0.81334(8) -0.1942(3) 0.0504(5) Uani 1 1 d . . .
H26 H -0.1157 0.8433 -0.1774 0.060 Uiso 1 1 calc R . .
C27 C -0.13222(17) 0.76838(8) -0.1689(3) 0.0553(6) Uani 1 1 d . . .
H27 H -0.1887 0.7690 -0.1371 0.066 Uiso 1 1 calc R . .
C28 C -0.09247(16) 0.72473(8) -0.1906(3) 0.0496(5) Uani 1 1 d . . .
H28 H -0.1226 0.6955 -0.1752 0.059 Uiso 1 1 calc R . .
C29 C -0.01763(14) 0.89586(6) -0.3629(2) 0.0368(4) Uani 1 1 d . . .
H29 H -0.0846 0.8937 -0.4212 0.044 Uiso 1 1 calc R . .
C30 C 0.13090(15) 0.92259(7) -0.2611(2) 0.0406(4) Uani 1 1 d . . .
H30 H 0.1865 0.9431 -0.2359 0.049 Uiso 1 1 calc R . .
C31 C 0.12893(16) 0.87657(7) -0.2061(2) 0.0468(5) Uani 1 1 d . . .
H31 H 0.1818 0.8598 -0.1375 0.056 Uiso 1 1 calc R . .
C32 C 0.12382(15) 0.76542(7) -0.3128(2) 0.0396(4) Uani 1 1 d . . .
H32 H 0.1498 0.7945 -0.3390 0.048 Uiso 1 1 calc R . .
C33 C 0.17051(14) 0.72078(7) -0.3216(2) 0.0376(4) Uani 1 1 d . . .
C34 C 0.25983(16) 0.71905(8) -0.3626(3) 0.0475(5) Uani 1 1 d . . .
H34 H 0.2860 0.7482 -0.3881 0.057 Uiso 1 1 calc R . .
C35 C 0.30712(16) 0.67576(8) -0.3650(3) 0.0507(5) Uani 1 1 d . . .
H35 H 0.3656 0.6754 -0.3914 0.061 Uiso 1 1 calc R . .
C36 C 0.26822(15) 0.63115(8) -0.3277(2) 0.0443(5) Uani 1 1 d . . .
H36 H 0.3021 0.6016 -0.3274 0.053 Uiso 1 1 calc R . .
C37 C 0.12704(16) 0.54299(7) -0.3513(3) 0.0456(5) Uani 1 1 d . . .
H37 H 0.1385 0.5393 -0.4453 0.055 Uiso 1 1 calc R . .
C38 C 0.09115(17) 0.50868(7) -0.2762(3) 0.0471(5) Uani 1 1 d . . .
H38 H 0.0733 0.4767 -0.3112 0.056 Uiso 1 1 calc R . .
C39 C 0.6120(3) 0.35829(16) 0.8968(6) 0.1124(13) Uani 1 1 d . . .
C40 C 0.5390(3) 0.3658(2) 0.9701(5) 0.144(2) Uani 1 1 d . . .
H40A H 0.5317 0.3363 1.0236 0.216 Uiso 1 1 calc GR . .
H40B H 0.4765 0.3738 0.8946 0.216 Uiso 1 1 calc GR . .
H40C H 0.5590 0.3926 1.0420 0.216 Uiso 1 1 calc GR . .
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
O1 Co1 O1 180.0 3_565 .
O1 Co1 N1 87.18(5) 3_565 3_565
O1 Co1 N1 92.82(5) 3_565 .
O1 Co1 N1 92.82(5) . 3_565
O1 Co1 N1 87.18(5) . .
O1 Co1 N4 93.57(5) . 4_576
O1 Co1 N4 86.43(5) . 2_544
O1 Co1 N4 93.56(5) 3_565 2_544
O1 Co1 N4 86.44(5) 3_565 4_576
N1 Co1 N1 180.00(6) . 3_565
N1 Co1 N4 90.78(6) . 2_544
N1 Co1 N4 89.22(6) . 4_576
N1 Co1 N4 89.22(6) 3_565 2_544
N1 Co1 N4 90.78(6) 3_565 4_576
N4 Co1 N4 180.00(4) 4_576 2_544
C1 O1 Co1 135.77(12) . .
C1 O2 H2 111.2(11) . .
C18 O3 H2 109.6(16) . .
C19 N1 Co1 124.22(12) . .
C19 N1 C38 105.06(16) . .
C38 N1 Co1 128.32(13) . .
C19 N2 C20 126.66(16) . .
C19 N2 C37 106.69(15) . .
C37 N2 C20 126.65(16) . .
C29 N3 C25 125.78(17) . .
C29 N3 C31 106.39(16) . .
C31 N3 C25 127.75(16) . .
C29 N4 Co1 127.33(13) . 2_554
C29 N4 C30 105.45(15) . .
C30 N4 Co1 126.85(13) . 2_554
O1 C1 O2 124.13(17) . .
O1 C1 C2 116.48(16) . .
O2 C1 C2 119.27(17) . .
C1 C2 C11 117.17(15) . .
C3 C2 C1 129.24(16) . .
C3 C2 C11 113.57(15) . .
C2 C3 C4 113.21(15) . .
C2 C3 C18 130.87(16) . .
C18 C3 C4 115.80(15) . .
C3 C4 H4 112.8 . .
C5 C4 C3 106.33(14) . .
C5 C4 H4 112.8 . .
C5 C4 C17 105.90(15) . .
C17 C4 C3 105.52(14) . .
C17 C4 H4 112.8 . .
C6 C5 C4 112.67(16) . .
C10 C5 C4 126.85(19) . .
C10 C5 C6 120.48(19) . .
C5 C6 C11 112.50(16) . .
C7 C6 C5 120.5(2) . .
C7 C6 C11 127.0(2) . .
C6 C7 H7 120.5 . .
C6 C7 C8 118.9(2) . .
C8 C7 H7 120.5 . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.6(2) . .
C9 C8 H8 119.7 . .
C8 C9 H9 119.5 . .
C8 C9 C10 121.0(2) . .
C10 C9 H9 119.5 . .
C5 C10 C9 118.6(2) . .
C5 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C2 C11 H11 112.9 . .
C6 C11 C2 106.10(15) . .
C6 C11 H11 112.9 . .
C6 C11 C12 105.78(15) . .
C12 C11 C2 105.76(14) . .
C12 C11 H11 112.9 . .
C13 C12 C11 126.74(19) . .
C13 C12 C17 120.79(19) . .
C17 C12 C11 112.47(16) . .
C12 C13 H13 120.7 . .
C12 C13 C14 118.5(2) . .
C14 C13 H13 120.7 . .
C13 C14 H14 119.6 . .
C15 C14 C13 120.9(2) . .
C15 C14 H14 119.6 . .
C14 C15 H15 119.7 . .
C14 C15 C16 120.5(2) . .
C16 C15 H15 119.7 . .
C15 C16 H16 120.5 . .
C17 C16 C15 118.9(2) . .
C17 C16 H16 120.5 . .
C12 C17 C4 112.60(16) . .
C16 C17 C4 127.05(18) . .
C16 C17 C12 120.35(19) . .
O3 C18 C3 119.10(17) . .
O4 C18 O3 121.37(18) . .
O4 C18 C3 119.52(17) . .
N1 C19 N2 111.88(16) . .
N1 C19 H19 124.1 . .
N2 C19 H19 124.1 . .
C21 C20 N2 119.65(16) . .
C36 C20 N2 118.66(17) . .
C36 C20 C21 121.68(17) . .
C20 C21 C33 117.07(16) . .
C22 C21 C20 124.59(16) . .
C22 C21 C33 118.34(17) . .
C21 C22 H22 119.0 . .
C21 C22 C23 122.02(17) . .
C23 C22 H22 119.0 . .
C22 C23 C24 119.23(17) . .
C22 C23 C28 121.51(17) . .
C28 C23 C24 119.25(17) . .
C25 C24 C23 116.91(17) . .
C32 C24 C23 118.80(17) . .
C32 C24 C25 124.29(17) . .
C24 C25 N3 119.18(17) . .
C26 C25 N3 118.82(18) . .
C26 C25 C24 122.00(18) . .
C25 C26 H26 119.8 . .
C25 C26 C27 120.36(19) . .
C27 C26 H26 119.8 . .
C26 C27 H27 119.8 . .
C28 C27 C26 120.34(19) . .
C28 C27 H27 119.8 . .
C23 C28 H28 119.4 . .
C27 C28 C23 121.10(19) . .
C27 C28 H28 119.4 . .
N3 C29 H29 124.1 . .
N4 C29 N3 111.77(17) . .
N4 C29 H29 124.1 . .
N4 C30 H30 125.0 . .
C31 C30 N4 109.90(18) . .
C31 C30 H30 125.0 . .
N3 C31 H31 126.8 . .
C30 C31 N3 106.50(17) . .
C30 C31 H31 126.8 . .
C24 C32 H32 119.1 . .
C33 C32 C24 121.82(17) . .
C33 C32 H32 119.1 . .
C32 C33 C21 119.52(17) . .
C32 C33 C34 121.24(17) . .
C34 C33 C21 119.23(17) . .
C33 C34 H34 119.5 . .
C35 C34 C33 121.01(18) . .
C35 C34 H34 119.5 . .
C34 C35 H35 119.8 . .
C34 C35 C36 120.36(19) . .
C36 C35 H35 119.8 . .
C20 C36 C35 120.59(19) . .
C20 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N2 C37 H37 127.0 . .
C38 C37 N2 105.97(17) . .
C38 C37 H37 127.0 . .
N1 C38 H38 124.8 . .
C37 C38 N1 110.40(17) . .
C37 C38 H38 124.8 . .
N5 C39 C40 179.1(6) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1162(12) 3_565
Co1 O1 2.1162(12) .
Co1 N1 2.1410(15) 3_565
Co1 N1 2.1409(15) .
Co1 N4 2.1513(15) 2_544
Co1 N4 2.1513(15) 4_576
O1 C1 1.243(2) .
O2 H2 1.46(3) .
O2 C1 1.255(2) .
O3 H2 0.97(3) .
O3 C18 1.301(2) .
O4 C18 1.205(2) .
N1 C19 1.309(2) .
N1 C38 1.379(3) .
N2 C19 1.352(2) .
N2 C20 1.429(2) .
N2 C37 1.376(2) .
N3 C25 1.438(2) .
N3 C29 1.351(2) .
N3 C31 1.373(3) .
N4 Co1 2.1514(15) 2_554
N4 C29 1.311(2) .
N4 C30 1.373(2) .
N5 C39 1.106(5) .
C1 C2 1.505(2) .
C2 C3 1.343(2) .
C2 C11 1.533(2) .
C3 C4 1.532(2) .
C3 C18 1.503(2) .
C4 H4 0.9800 .
C4 C5 1.522(3) .
C4 C17 1.523(3) .
C5 C6 1.391(3) .
C5 C10 1.384(3) .
C6 C7 1.378(3) .
C6 C11 1.522(3) .
C7 H7 0.9300 .
C7 C8 1.391(4) .
C8 H8 0.9300 .
C8 C9 1.371(4) .
C9 H9 0.9300 .
C9 C10 1.387(3) .
C10 H10 0.9300 .
C11 H11 0.9800 .
C11 C12 1.525(3) .
C12 C13 1.377(3) .
C12 C17 1.392(3) .
C13 H13 0.9300 .
C13 C14 1.393(3) .
C14 H14 0.9300 .
C14 C15 1.372(4) .
C15 H15 0.9300 .
C15 C16 1.392(3) .
C16 H16 0.9300 .
C16 C17 1.378(3) .
C19 H19 0.9300 .
C20 C21 1.428(3) .
C20 C36 1.356(3) .
C21 C22 1.393(3) .
C21 C33 1.439(2) .
C22 H22 0.9300 .
C22 C23 1.394(3) .
C23 C24 1.433(3) .
C23 C28 1.426(3) .
C24 C25 1.433(3) .
C24 C32 1.393(3) .
C25 C26 1.350(3) .
C26 H26 0.9300 .
C26 C27 1.416(3) .
C27 H27 0.9300 .
C27 C28 1.348(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C30 C31 1.346(3) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C32 C33 1.390(3) .
C33 C34 1.424(3) .
C34 H34 0.9300 .
C34 C35 1.351(3) .
C35 H35 0.9300 .
C35 C36 1.411(3) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C38 1.345(3) .
C38 H38 0.9300 .
C39 C40 1.409(6) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
Co1 O1 C1 O2 -2.2(3) .
Co1 O1 C1 C2 -178.06(12) .
Co1 N1 C19 N2 -162.98(12) .
Co1 N1 C38 C37 162.38(15) .
Co1 N4 C29 N3 173.39(12) 2_554
Co1 N4 C30 C31 -173.30(14) 2_554
O1 C1 C2 C3 -172.31(18) .
O1 C1 C2 C11 8.9(2) .
O2 C1 C2 C3 11.6(3) .
O2 C1 C2 C11 -167.22(19) .
N2 C20 C21 C22 0.9(3) .
N2 C20 C21 C33 -179.70(17) .
N2 C20 C36 C35 177.78(19) .
N2 C37 C38 N1 -0.1(3) .
N3 C25 C26 C27 178.3(2) .
N4 C30 C31 N3 -0.1(2) .
C1 C2 C3 C4 -177.20(17) .
C1 C2 C3 C18 6.9(3) .
C1 C2 C11 C6 122.10(17) .
C1 C2 C11 C12 -125.85(17) .
C2 C3 C4 C5 54.8(2) .
C2 C3 C4 C17 -57.4(2) .
C2 C3 C18 O3 -14.3(3) .
C2 C3 C18 O4 165.3(2) .
C2 C11 C12 C13 124.1(2) .
C2 C11 C12 C17 -55.98(19) .
C3 C2 C11 C6 -56.9(2) .
C3 C2 C11 C12 55.2(2) .
C3 C4 C5 C6 -56.0(2) .
C3 C4 C5 C10 124.21(19) .
C3 C4 C17 C12 55.53(19) .
C3 C4 C17 C16 -124.39(19) .
C4 C3 C18 O3 169.86(17) .
C4 C3 C18 O4 -10.5(3) .
C4 C5 C6 C7 -178.45(17) .
C4 C5 C6 C11 1.2(2) .
C4 C5 C10 C9 178.37(18) .
C5 C4 C17 C12 -56.96(19) .
C5 C4 C17 C16 123.12(19) .
C5 C6 C7 C8 -0.4(3) .
C5 C6 C11 C2 54.61(19) .
C5 C6 C11 C12 -57.43(19) .
C6 C5 C10 C9 -1.4(3) .
C6 C7 C8 C9 -0.5(3) .
C6 C11 C12 C13 -123.6(2) .
C6 C11 C12 C17 56.30(19) .
C7 C6 C11 C2 -125.8(2) .
C7 C6 C11 C12 122.2(2) .
C7 C8 C9 C10 0.5(4) .
C8 C9 C10 C5 0.5(3) .
C10 C5 C6 C7 1.3(3) .
C10 C5 C6 C11 -179.06(16) .
C11 C2 C3 C4 1.6(2) .
C11 C2 C3 C18 -174.26(18) .
C11 C6 C7 C8 -179.92(19) .
C11 C12 C13 C14 -179.66(19) .
C11 C12 C17 C4 0.7(2) .
C11 C12 C17 C16 -179.34(16) .
C12 C13 C14 C15 -1.0(3) .
C13 C12 C17 C4 -179.38(17) .
C13 C12 C17 C16 0.5(3) .
C13 C14 C15 C16 0.5(4) .
C14 C15 C16 C17 0.5(3) .
C15 C16 C17 C4 178.87(18) .
C15 C16 C17 C12 -1.0(3) .
C17 C4 C5 C6 55.89(19) .
C17 C4 C5 C10 -123.87(19) .
C17 C12 C13 C14 0.5(3) .
C18 C3 C4 C5 -128.68(17) .
C18 C3 C4 C17 119.14(17) .
C19 N1 C38 C37 -0.4(2) .
C19 N2 C20 C21 -53.7(3) .
C19 N2 C20 C36 127.1(2) .
C19 N2 C37 C38 0.5(2) .
C20 N2 C19 N1 -179.97(17) .
C20 N2 C37 C38 179.70(19) .
C20 C21 C22 C23 174.36(19) .
C20 C21 C33 C32 -177.32(18) .
C20 C21 C33 C34 2.3(3) .
C21 C20 C36 C35 -1.4(3) .
C21 C22 C23 C24 3.1(3) .
C21 C22 C23 C28 -175.9(2) .
C21 C33 C34 C35 -2.4(3) .
C22 C21 C33 C32 2.1(3) .
C22 C21 C33 C34 -178.25(19) .
C22 C23 C24 C25 -177.67(18) .
C22 C23 C24 C32 1.8(3) .
C22 C23 C28 C27 176.8(2) .
C23 C24 C25 N3 -179.53(18) .
C23 C24 C25 C26 0.7(3) .
C23 C24 C32 C33 -4.7(3) .
C24 C23 C28 C27 -2.2(3) .
C24 C25 C26 C27 -1.9(3) .
C24 C32 C33 C21 2.8(3) .
C24 C32 C33 C34 -176.9(2) .
C25 N3 C29 N4 176.69(17) .
C25 N3 C31 C30 -176.62(19) .
C25 C24 C32 C33 174.73(19) .
C25 C26 C27 C28 1.0(4) .
C26 C27 C28 C23 1.0(4) .
C28 C23 C24 C25 1.3(3) .
C28 C23 C24 C32 -179.2(2) .
C29 N3 C25 C24 126.9(2) .
C29 N3 C25 C26 -53.2(3) .
C29 N3 C31 C30 0.2(2) .
C29 N4 C30 C31 0.0(2) .
C30 N4 C29 N3 0.1(2) .
C31 N3 C25 C24 -56.8(3) .
C31 N3 C25 C26 123.0(2) .
C31 N3 C29 N4 -0.2(2) .
C32 C24 C25 N3 1.0(3) .
C32 C24 C25 C26 -178.8(2) .
C32 C33 C34 C35 177.3(2) .
C33 C21 C22 C23 -5.0(3) .
C33 C34 C35 C36 0.4(4) .
C34 C35 C36 C20 1.5(4) .
C36 C20 C21 C22 -179.9(2) .
C36 C20 C21 C33 -0.5(3) .
C37 N2 C19 N1 -0.7(2) .
C37 N2 C20 C21 127.2(2) .
C37 N2 C20 C36 -52.0(3) .
C38 N1 C19 N2 0.7(2) .
