#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:05:22 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237652.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_7237652
loop_
_publ_author_name
'Abazari, Reza'
'Sanati, Soheila'
'Morsali, Ali'
'Slawin, Alexandra M. Z.'
'Carpenter-Warren, Cameron L.'
'Chen, Wei'
'Zheng, Anmin'
_publ_section_title
;
 Ultrafast post-synthetic modification of a pillared cobalt(ii)-based
 metal--organic framework via sulfurization of its pores for
 high-performance supercapacitors
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11953
_journal_paper_doi               10.1039/C9TA01628G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C64 H44 Co2 N8 O14, 3(C3 H7 N O)'
_chemical_formula_sum            'C73 H65 Co2 N11 O17'
_chemical_formula_weight         1486.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-20 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                112.424(9)
_cell_angle_beta                 99.484(8)
_cell_angle_gamma                106.304(9)
_cell_formula_units_Z            1
_cell_length_a                   9.8591(11)
_cell_length_b                   14.9188(15)
_cell_length_c                   15.0675(13)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2470
_cell_measurement_theta_min      2.1930
_cell_volume                     1871.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9089
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00  120.00    --  -29.54  54.00   0.00  180
  2  ω   -120.00  60.00   1.00  120.00    --  -29.54  54.00 120.00  180
  3  ω   -120.00  60.00   1.00  120.00    --  -29.54  54.00 240.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627707000
_diffrn_orient_matrix_UB_12      -0.0134878000
_diffrn_orient_matrix_UB_13      -0.0050761000
_diffrn_orient_matrix_UB_21      0.0326680000
_diffrn_orient_matrix_UB_22      0.0271702000
_diffrn_orient_matrix_UB_23      0.0531321000
_diffrn_orient_matrix_UB_31      -0.0345476000
_diffrn_orient_matrix_UB_32      -0.0465087000
_diffrn_orient_matrix_UB_33      0.0036535000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23590
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.858
_diffrn_reflns_theta_min         1.639
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11685
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0906
_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)+(0.0755P)²+3.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6402
_reflns_number_total             11685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ta01628g2.cif
_cod_data_source_block           reza84
_cod_database_code               7237652
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.904
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2. Restrained distances
 H2-N2
 0.98 with sigma of 0.05
 N3-H3
 0.98 with sigma of 0.05
3. Rigid body (RIGU) restrains
 O9, N6, C36, C37, H37A, H37B, H37C, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O9(0.5) N6(0.5) C36(0.5) H36(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
  C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C36(H36), C33(H33)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.815
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.14258(6) 1.03782(4) 0.91659(4) 0.02119(16) Uani 1 1 d . . .
O1 O 0.3570(5) 0.5970(3) 0.7409(3) 0.0657(13) Uani 1 1 d . . .
O2 O 0.8022(4) 0.4090(3) 1.0625(3) 0.0458(9) Uani 1 1 d . . .
O3 O -0.0539(3) 0.9242(2) 0.8804(2) 0.0311(7) Uani 1 1 d . . .
O4 O -0.2520(3) 0.9062(2) 0.9335(2) 0.0269(6) Uani 1 1 d . . .
O5 O -0.5219(4) 0.8520(3) 0.4935(3) 0.0466(9) Uani 1 1 d . . .
O6 O -0.3378(3) 0.8627(2) 0.1079(2) 0.0281(7) Uani 1 1 d . . .
O7 O -0.1336(3) 0.9802(2) 0.2319(2) 0.0290(7) Uani 1 1 d . . .
N1 N 0.2304(4) 0.9144(3) 0.8856(3) 0.0255(8) Uani 1 1 d . . .
N2 N 0.5094(4) 0.6805(3) 0.9019(3) 0.0317(9) Uani 1 1 d D . .
H2 H 0.542(6) 0.738(3) 0.963(3) 0.043(15) Uiso 1 1 d D . .
N3 N 0.8023(4) 0.4082(3) 0.9109(3) 0.0293(8) Uani 1 1 d D . .
H3 H 0.837(7) 0.381(5) 0.856(4) 0.08(2) Uiso 1 1 d D . .
N4 N 1.0457(4) 0.1554(3) 0.9389(3) 0.0257(8) Uani 1 1 d . . .
C1 C 0.3214(6) 0.9113(4) 0.9579(4) 0.0477(14) Uani 1 1 d . . .
H1 H 0.3479 0.9640 1.0232 0.057 Uiso 1 1 calc R . .
C2 C 0.3801(6) 0.8348(4) 0.9431(4) 0.0491(14) Uani 1 1 d . . .
H2A H 0.4442 0.8375 0.9976 0.059 Uiso 1 1 calc R . .
C3 C 0.3449(5) 0.7559(3) 0.8496(4) 0.0303(10) Uani 1 1 d . . .
C4 C 0.2454(7) 0.7559(5) 0.7741(4) 0.0585(18) Uani 1 1 d . . .
H4 H 0.2134 0.7018 0.7089 0.070 Uiso 1 1 calc R . .
C5 C 0.1924(7) 0.8362(4) 0.7947(4) 0.0525(16) Uani 1 1 d . . .
H5 H 0.1269 0.8349 0.7418 0.063 Uiso 1 1 calc R . .
C6 C 0.4049(5) 0.6704(4) 0.8255(4) 0.0381(12) Uani 1 1 d . . .
C7 C 0.5787(5) 0.6084(3) 0.9008(4) 0.0294(10) Uani 1 1 d . . .
C8 C 0.6323(5) 0.6080(4) 0.9914(4) 0.0330(10) Uani 1 1 d . . .
H8 H 0.6194 0.6527 1.0495 0.040 Uiso 1 1 calc R . .
C9 C 0.7047(5) 0.5424(4) 0.9972(4) 0.0327(10) Uani 1 1 d . . .
H9 H 0.7392 0.5426 1.0586 0.039 Uiso 1 1 calc R . .
C10 C 0.7260(5) 0.4758(3) 0.9106(4) 0.0278(9) Uani 1 1 d . . .
C11 C 0.6733(5) 0.4773(4) 0.8203(4) 0.0359(11) Uani 1 1 d . . .
H11 H 0.6870 0.4334 0.7622 0.043 Uiso 1 1 calc R . .
C12 C 0.6003(5) 0.5434(4) 0.8149(4) 0.0348(11) Uani 1 1 d . . .
H12 H 0.5662 0.5439 0.7538 0.042 Uiso 1 1 calc R . .
C13 C 0.8324(5) 0.3773(3) 0.9828(4) 0.0296(10) Uani 1 1 d . . .
C14 C 0.9077(5) 0.2998(3) 0.9625(3) 0.0263(9) Uani 1 1 d . . .
C15 C 0.9961(5) 0.3014(3) 1.0449(3) 0.0289(9) Uani 1 1 d . . .
H15 H 1.0096 0.3501 1.1099 0.035 Uiso 1 1 calc R . .
C16 C 1.0638(5) 0.2301(3) 1.0299(3) 0.0283(9) Uani 1 1 d . . .
H16 H 1.1257 0.2339 1.0861 0.034 Uiso 1 1 calc R . .
C17 C 0.9582(5) 0.1535(4) 0.8598(4) 0.0322(10) Uani 1 1 d . . .
H17 H 0.9434 0.1021 0.7958 0.039 Uiso 1 1 calc R . .
C18 C 0.8880(5) 0.2237(4) 0.8674(4) 0.0341(11) Uani 1 1 d . . .
H18 H 0.8291 0.2198 0.8100 0.041 Uiso 1 1 calc R . .
C19 C -0.1909(5) 0.9081(3) 0.8673(3) 0.0238(8) Uani 1 1 d . . .
C20 C -0.2812(5) 0.8883(3) 0.7676(3) 0.0275(9) Uani 1 1 d . . .
C21 C -0.2315(5) 0.8546(4) 0.6844(4) 0.0391(12) Uani 1 1 d . . .
H21 H -0.1446 0.8413 0.6906 0.047 Uiso 1 1 calc R . .
C22 C -0.3114(6) 0.8406(5) 0.5919(4) 0.0453(13) Uani 1 1 d . . .
H22 H -0.2804 0.8150 0.5355 0.054 Uiso 1 1 calc R . .
C23 C -0.4366(5) 0.8647(4) 0.5838(4) 0.0369(11) Uani 1 1 d . . .
C24 C -0.4876(6) 0.8967(5) 0.6652(4) 0.0433(13) Uani 1 1 d . . .
H24 H -0.5734 0.9114 0.6590 0.052 Uiso 1 1 calc R . .
C25 C -0.4112(5) 0.9072(4) 0.7568(4) 0.0397(12) Uani 1 1 d . . .
H25 H -0.4475 0.9270 0.8114 0.048 Uiso 1 1 calc R . .
C26 C -0.4526(5) 0.8687(4) 0.4252(4) 0.0363(11) Uani 1 1 d . . .
C27 C -0.3150(6) 0.9459(5) 0.4542(4) 0.0472(14) Uani 1 1 d . . .
H27 H -0.2630 0.9890 0.5222 0.057 Uiso 1 1 calc R . .
C28 C -0.2547(6) 0.9584(4) 0.3802(4) 0.0410(12) Uani 1 1 d . . .
H28 H -0.1607 1.0090 0.3993 0.049 Uiso 1 1 calc R . .
C29 C -0.3332(5) 0.8963(3) 0.2779(3) 0.0268(9) Uani 1 1 d . . .
C30 C -0.4732(5) 0.8217(4) 0.2507(3) 0.0313(10) Uani 1 1 d . . .
H30 H -0.5276 0.7803 0.1829 0.038 Uiso 1 1 calc R . .
C31 C -0.5330(5) 0.8084(4) 0.3248(3) 0.0337(10) Uani 1 1 d . . .
H31 H -0.6274 0.7585 0.3061 0.040 Uiso 1 1 calc R . .
C32 C -0.2651(5) 0.9135(3) 0.2023(3) 0.0259(9) Uani 1 1 d . . .
O9 O 1.0798(12) 0.3328(8) 0.4503(7) 0.080(3) Uani 0.5 1 d . U P
N6 N 1.1925(16) 0.4839(9) 0.4462(8) 0.077(4) Uani 0.5 1 d . U P
C36 C 1.1478(19) 0.4212(13) 0.4846(11) 0.077(4) Uani 0.5 1 d . U P
H36 H 1.1767 0.4544 0.5547 0.093 Uiso 0.5 1 calc R . P
C37 C 1.270(2) 0.5910(12) 0.4896(11) 0.096(6) Uani 0.5 1 d . U P
H37A H 1.2794 0.6213 0.5602 0.143 Uiso 0.5 1 calc GR U P
H37B H 1.2181 0.6213 0.4574 0.143 Uiso 0.5 1 calc GR U P
H37C H 1.3674 0.6048 0.4815 0.143 Uiso 0.5 1 calc GR U P
C38 C 1.125(2) 0.4323(14) 0.3376(11) 0.126(8) Uani 0.5 1 d . U P
H38A H 1.0194 0.4123 0.3220 0.189 Uiso 0.5 1 calc GR . P
H38B H 1.1481 0.3711 0.3084 0.189 Uiso 0.5 1 calc GR . P
H38C H 1.1631 0.4794 0.3105 0.189 Uiso 0.5 1 calc GR . P
O8 O 0.8947(4) 0.3535(3) 0.7316(3) 0.0555(11) Uani 1 1 d . . .
N5 N 1.0765(5) 0.3086(4) 0.6756(4) 0.0599(14) Uani 1 1 d . . .
C33 C 1.0250(7) 0.3738(4) 0.7322(4) 0.0462(13) Uani 1 1 d . . .
H33 H 1.0926 0.4411 0.7766 0.055 Uiso 1 1 calc R . .
C34 C 0.9764(10) 0.2042(6) 0.5983(8) 0.130(5) Uani 1 1 d . . .
H34A H 0.8760 0.1953 0.5980 0.195 Uiso 1 1 calc GR . .
H34B H 1.0018 0.1525 0.6125 0.195 Uiso 1 1 calc GR . .
H34C H 0.9854 0.1962 0.5334 0.195 Uiso 1 1 calc GR . .
C35 C 1.2311(7) 0.3354(6) 0.6809(7) 0.085(2) Uani 1 1 d . . .
H35A H 1.2861 0.4074 0.7291 0.128 Uiso 1 1 calc GR . .
H35B H 1.2409 0.3254 0.6158 0.128 Uiso 1 1 calc GR . .
H35C H 1.2692 0.2914 0.7014 0.128 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
O3 Co1 O4 108.67(13) . 2_577
O3 Co1 O6 157.89(12) . 2_576
O3 Co1 O7 97.59(13) . 2_576
O3 Co1 N1 85.35(13) . .
O3 Co1 N4 92.69(13) . 1_465
O4 Co1 O6 92.84(12) 2_577 2_576
O4 Co1 O7 152.85(12) 2_577 2_576
O4 Co1 N1 87.55(12) 2_577 .
O4 Co1 N4 95.62(13) 2_577 1_465
O7 Co1 O6 60.49(11) 2_576 2_576
O7 Co1 N1 87.80(13) 2_576 .
O7 Co1 N4 89.81(13) 2_576 1_465
N1 Co1 O6 90.63(12) . 2_576
N4 Co1 O6 90.19(12) 1_465 2_576
N4 Co1 N1 176.69(14) 1_465 .
C19 O3 Co1 141.5(3) . .
C19 O4 Co1 125.2(3) . 2_577
C26 O5 C23 119.2(4) . .
C32 O6 Co1 86.7(2) . 2_576
C32 O7 Co1 92.6(2) . 2_576
C1 N1 Co1 121.6(3) . .
C1 N1 C5 115.7(4) . .
C5 N1 Co1 122.7(3) . .
C6 N2 H2 120(3) . .
C6 N2 C7 127.1(4) . .
C7 N2 H2 113(3) . .
C10 N3 H3 118(4) . .
C13 N3 H3 115(4) . .
C13 N3 C10 127.2(4) . .
C16 N4 Co1 123.4(3) . 1_645
C17 N4 Co1 120.1(3) . 1_645
C17 N4 C16 116.5(4) . .
N1 C1 H1 117.9 . .
N1 C1 C2 124.3(5) . .
C2 C1 H1 117.9 . .
C1 C2 H2A 119.8 . .
C3 C2 C1 120.4(5) . .
C3 C2 H2A 119.8 . .
C2 C3 C4 116.0(4) . .
C2 C3 C6 124.4(4) . .
C4 C3 C6 119.6(4) . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.2(5) . .
C5 C4 H4 119.9 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
O1 C6 N2 124.2(4) . .
O1 C6 C3 120.1(4) . .
N2 C6 C3 115.7(4) . .
C8 C7 N2 117.7(4) . .
C12 C7 N2 122.8(4) . .
C12 C7 C8 119.4(4) . .
C7 C8 H8 119.4 . .
C7 C8 C9 121.1(4) . .
C9 C8 H8 119.4 . .
C8 C9 H9 120.1 . .
C8 C9 C10 119.9(4) . .
C10 C9 H9 120.1 . .
C9 C10 N3 123.1(4) . .
C11 C10 N3 118.2(4) . .
C11 C10 C9 118.7(4) . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.2(4) . .
C12 C11 H11 119.4 . .
C7 C12 C11 119.7(4) . .
C7 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O2 C13 N3 123.8(4) . .
O2 C13 C14 119.3(4) . .
N3 C13 C14 116.9(4) . .
C15 C14 C13 117.5(4) . .
C15 C14 C18 118.0(4) . .
C18 C14 C13 124.5(4) . .
C14 C15 H15 120.3 . .
C16 C15 C14 119.4(4) . .
C16 C15 H15 120.3 . .
N4 C16 C15 123.7(4) . .
N4 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
N4 C17 H17 118.0 . .
N4 C17 C18 123.9(4) . .
C18 C17 H17 118.0 . .
C14 C18 C17 118.5(4) . .
C14 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
O3 C19 C20 117.6(4) . .
O4 C19 O3 122.9(4) . .
O4 C19 C20 119.6(4) . .
C21 C20 C19 119.6(4) . .
C25 C20 C19 121.2(4) . .
C25 C20 C21 119.1(4) . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.1(4) . .
C22 C21 H21 119.9 . .
C21 C22 H22 120.0 . .
C23 C22 C21 119.9(4) . .
C23 C22 H22 120.0 . .
C22 C23 O5 122.9(4) . .
C24 C23 O5 116.7(4) . .
C24 C23 C22 120.3(4) . .
C23 C24 H24 120.1 . .
C23 C24 C25 119.9(5) . .
C25 C24 H24 120.1 . .
C20 C25 C24 120.6(4) . .
C20 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 O5 122.9(4) . .
C31 C26 O5 116.3(4) . .
C31 C26 C27 120.6(4) . .
C26 C27 H27 120.5 . .
C26 C27 C28 119.1(5) . .
C28 C27 H27 120.5 . .
C27 C28 H28 119.5 . .
C29 C28 C27 121.1(5) . .
C29 C28 H28 119.5 . .
C28 C29 C32 119.0(4) . .
C30 C29 C28 118.8(4) . .
C30 C29 C32 122.2(4) . .
C29 C30 H30 119.9 . .
C29 C30 C31 120.2(4) . .
C31 C30 H30 119.9 . .
C26 C31 C30 120.2(4) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
O6 C32 C29 120.8(4) . .
O7 C32 O6 120.0(4) . .
O7 C32 C29 119.2(4) . .
C36 N6 C37 132.1(12) . .
C36 N6 C38 111.0(13) . .
C37 N6 C38 115.9(12) . .
O9 C36 N6 133.5(15) . .
O9 C36 H36 113.3 . .
N6 C36 H36 113.3 . .
N6 C37 H37A 109.5 . .
N6 C37 H37B 109.5 . .
N6 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N6 C38 H38A 109.5 . .
N6 C38 H38B 109.5 . .
N6 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 N5 C34 120.8(6) . .
C33 N5 C35 123.4(5) . .
C35 N5 C34 115.7(6) . .
O8 C33 N5 125.6(5) . .
O8 C33 H33 117.2 . .
N5 C33 H33 117.2 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.007(3) .
Co1 O4 2.053(3) 2_577
Co1 O6 2.257(3) 2_576
Co1 O7 2.133(3) 2_576
Co1 N1 2.174(3) .
Co1 N4 2.168(3) 1_465
O1 C6 1.222(6) .
O2 C13 1.232(6) .
O3 C19 1.271(5) .
O4 Co1 2.053(3) 2_577
O4 C19 1.252(5) .
O5 C23 1.390(6) .
O5 C26 1.386(6) .
O6 Co1 2.257(3) 2_576
O6 C32 1.284(5) .
O7 Co1 2.133(3) 2_576
O7 C32 1.271(5) .
N1 C1 1.317(6) .
N1 C5 1.321(6) .
N2 H2 0.91(4) .
N2 C6 1.341(6) .
N2 C7 1.424(5) .
N3 H3 0.94(4) .
N3 C10 1.419(5) .
N3 C13 1.351(6) .
N4 Co1 2.168(3) 1_645
N4 C16 1.340(6) .
N4 C17 1.337(5) .
C1 H1 0.9300 .
C1 C2 1.380(6) .
C2 H2A 0.9300 .
C2 C3 1.354(7) .
C3 C4 1.375(7) .
C3 C6 1.500(6) .
C4 H4 0.9300 .
C4 C5 1.388(7) .
C5 H5 0.9300 .
C7 C8 1.383(7) .
C7 C12 1.382(6) .
C8 H8 0.9300 .
C8 C9 1.383(6) .
C9 H9 0.9300 .
C9 C10 1.397(6) .
C10 C11 1.385(7) .
C11 H11 0.9300 .
C11 C12 1.392(6) .
C12 H12 0.9300 .
C13 C14 1.506(6) .
C14 C15 1.383(6) .
C14 C18 1.388(6) .
C15 H15 0.9300 .
C15 C16 1.376(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C17 C18 1.390(6) .
C18 H18 0.9300 .
C19 C20 1.486(6) .
C20 C21 1.386(6) .
C20 C25 1.385(6) .
C21 H21 0.9300 .
C21 C22 1.390(7) .
C22 H22 0.9300 .
C22 C23 1.379(7) .
C23 C24 1.370(7) .
C24 H24 0.9300 .
C24 C25 1.387(7) .
C25 H25 0.9300 .
C26 C27 1.379(7) .
C26 C31 1.376(7) .
C27 H27 0.9300 .
C27 C28 1.396(7) .
C28 H28 0.9300 .
C28 C29 1.396(6) .
C29 C30 1.383(6) .
C29 C32 1.481(6) .
C30 H30 0.9300 .
C30 C31 1.397(6) .
C31 H31 0.9300 .
O9 C36 1.151(17) .
N6 C36 1.293(18) .
N6 C37 1.385(18) .
N6 C38 1.451(18) .
C36 H36 0.9300 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
O8 C33 1.232(6) .
N5 C33 1.311(7) .
N5 C34 1.459(9) .
N5 C35 1.444(8) .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O6 0.91(4) 2.11(4) 3.003(5) 167(5) 1_656
N3 H3 O8 0.94(4) 1.98(4) 2.888(6) 164(6) .
