#------------------------------------------------------------------------------
#$Date: 2021-12-14 11:31:43 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565735.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_1565735
loop_
_publ_author_name
'Przybyla, Jack J.'
'Ezenyilimba, Frederick C.'
'LaDuca, Robert L.'
_publ_section_title
;
 Structural diversity in cobalt camphorate coordination polymers with
 flexible dipyridylamide ligands including looped layers and
 self-penetrated topologies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119087
_journal_paper_doi               10.1016/j.ica.2019.119087
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C28 H34 Co N4 O6'
_chemical_formula_sum            'C28 H34 Co N4 O6'
_chemical_formula_weight         581.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.518(4)
_cell_length_b                   9.241(2)
_cell_length_c                   15.071(3)
_cell_measurement_reflns_used    5073
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.40
_cell_volume                     2857.6(10)
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.511
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0766 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.9109. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1033 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0916P)²+10.7571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3552
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           p21212
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        2857.7(11)
_cod_database_code               1565735
_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   0.911
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C10A
 1.55 with sigma of 0.02
 C10-C11
 1.55 with sigma of 0.02
 C9A-C10A
 1.55 with sigma of 0.02
 C10-C9
 1.55 with sigma of 0.02
 C9-C8
 1.55 with sigma of 0.02
 C9A-C8A
 1.55 with sigma of 0.02
 C8A-C7A
 1.55 with sigma of 0.02
 C7-C8
 1.55 with sigma of 0.02
 N3A-C7A
 1.55 with sigma of 0.02
 N3-C7
 1.55 with sigma of 0.02
 N4A-C12A
 1.55 with sigma of 0.02
 N4-C12
 1.55 with sigma of 0.02
 C11A-C12
 1.55 with sigma of 0.02
 C11-C12A
 1.55 with sigma of 0.02
 C30-C29
 1.55 with sigma of 0.02
 C28-C30
 1.55 with sigma of 0.02
 C30-C28
 1.55 with sigma of 0.02
 C21-C20
 1.55 with sigma of 0.02
 C34-C21
 1.55 with sigma of 0.02
 C22-C21
 1.55 with sigma of 0.02
 C24-C20
 1.55 with sigma of 0.02
 C25-C20
 1.55 with sigma of 0.02
 C25-C23
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4A) = Uanis(N4) = Uanis(C12A) = Uanis(C12) = Uanis(C11) = Uanis(C11A) =
Uanis(C10) = Uanis(C10A) = Uanis(C9A) = Uanis(C8) = Uanis(C8A) = Uanis(C9) =
Uanis(C7A) = Uanis(C7) = Uanis(N3) = Uanis(N3A)
Uanis(C29) = Uanis(C30) = Uanis(C28)
Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C27) = Uanis(C26) = Uanis(C31) =
Uanis(C32) = Uanis(C33) = Uanis(O3) = Uanis(O4)
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C34) = Uanis(C24) =
Uanis(C25) = Uanis(C23)
4. Others
 Fixed Sof: N3(0.5) H3(0.5) N3A(0.5) H3A(0.5) N4(0.5) H4(0.5) N4A(0.5)
 H4A(0.5) C7(0.5) H7A(0.5) H7B(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) C10(0.5) H10A(0.5) H10B(0.5) C10A(0.5) H10C(0.5)
 H10D(0.5) C11(0.5) H11A(0.5) H11B(0.5) C11A(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 C12A(0.5) H12C(0.5) H12D(0.5) H20(0.5) C21(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) H27(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
5.a Riding coordinates:
 N3A(H3A), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C)
5.b Ternary CH refined with riding coordinates:
 C20(H20), C27(H27)
5.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C8(H8A,H8B), C8A(H8AA,H8AB), C9(H9A,H9B),
 C9A(H9AA,H9AB), C10(H10A,H10B), C10A(H10C,H10D), C11(H11A,H11B), C12(H12A,
 H12B), C12A(H12C,H12D), C25(H25A,H25B), C32(H32A,H32B), C33(H33A,H33B)
5.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N4A(H4A), C1(H1), C2(H2), C4(H4B), C5(H5), C14(H14), C15(H15),
  C17(H17), C18(H18)
5.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 1.37921(15) 0.0582(7) Uani 1 2 d S T P . .
Co2 Co 0.5000 0.5000 0.09669(17) 0.0747(8) Uani 1 2 d S T P . .
O1 O 0.7329(6) 0.1896(19) 1.1039(8) 0.123(5) Uani 1 1 d . . . . .
O2 O 0.7596(6) 0.3522(14) 0.3949(7) 0.096(3) Uani 1 1 d . . . . .
O3 O 1.0420(5) 0.1845(9) 1.4218(7) 0.0737(14) Uani 1 1 d . . . . .
O4 O 0.9464(5) 0.1461(9) 1.4784(6) 0.0737(14) Uani 1 1 d . . . . .
O5 O 0.5493(5) 0.3512(12) 0.0132(7) 0.082(3) Uani 1 1 d . . . . .
O6 O 0.4480(5) 0.3060(10) 0.0499(8) 0.084(3) Uani 1 1 d . . . . .
N1 N 0.9268(4) 0.0555(11) 1.2828(7) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.5704(5) 0.4648(10) 0.1971(7) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.8035(13) 0.170(3) 0.9998(18) 0.084(3) Uani 0.5 1 d D . . A 1
H3 H 0.8427 0.1384 0.9857 0.101 Uiso 0.5 1 calc R . . A 1
N3A N 0.8081(13) 0.095(3) 1.0020(17) 0.084(3) Uani 0.5 1 d D . . A 2
H3A H 0.8485 0.1201 0.9901 0.101 Uiso 0.5 1 d R . . A 2
N4 N 0.6827(15) 0.466(7) 0.488(3) 0.084(3) Uani 0.5 1 d D . . A 1
H4 H 0.6425 0.4993 0.4919 0.101 Uiso 0.5 1 calc R . . A 1
N4A N 0.6949(15) 0.465(7) 0.487(3) 0.084(3) Uani 0.5 1 d D . . A 2
H4A H 0.6608 0.5215 0.4935 0.101 Uiso 0.5 1 calc R . . A 2
C1 C 0.8855(6) 0.1653(14) 1.2922(9) 0.066(3) Uani 1 1 d . . . . .
H1 H 0.8873 0.2210 1.3451 0.079 Uiso 1 1 calc R . . . .
C2 C 0.8402(7) 0.2019(14) 1.2284(9) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.8109 0.2802 1.2377 0.078 Uiso 1 1 calc R . . . .
C3 C 0.8381(6) 0.1232(16) 1.1512(9) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.8801(6) 0.0072(17) 1.1422(8) 0.068(3) Uani 1 1 d . . . . .
H4B H 0.8792 -0.0513 1.0904 0.082 Uiso 1 1 calc R . . . .
C5 C 0.9218(6) -0.0210(17) 1.2073(9) 0.071(4) Uani 1 1 d . . . . .
H5 H 0.9503 -0.1011 1.1998 0.085 Uiso 1 1 calc R . . . .
C6 C 0.7861(7) 0.1505(18) 1.0818(9) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.7636(14) 0.242(4) 0.9227(18) 0.084(3) Uani 0.5 1 d D . . A 1
H7A H 0.7181 0.2605 0.9409 0.101 Uiso 0.5 1 calc R . . A 1
H7B H 0.7840 0.3334 0.9033 0.101 Uiso 0.5 1 calc R . . A 1
C7A C 0.7624(13) 0.117(4) 0.9237(18) 0.084(3) Uani 0.5 1 d D . . A 2
H7AA H 0.7180 0.1363 0.9465 0.101 Uiso 0.5 1 calc R . . A 2
H7AB H 0.7607 0.0268 0.8885 0.101 Uiso 0.5 1 calc R . . A 2
C8 C 0.7667(13) 0.128(4) 0.8503(17) 0.084(3) Uani 0.5 1 d D . . A 1
H8A H 0.7483 0.0353 0.8712 0.101 Uiso 0.5 1 calc R . . A 1
H8B H 0.8123 0.1122 0.8310 0.101 Uiso 0.5 1 calc R . . A 1
C8A C 0.7828(13) 0.244(4) 0.8617(18) 0.084(3) Uani 0.5 1 d D . . A 2
H8AA H 0.7756 0.3371 0.8922 0.101 Uiso 0.5 1 calc R . . A 2
H8AB H 0.8298 0.2356 0.8474 0.101 Uiso 0.5 1 calc R . . A 2
C9 C 0.7256(14) 0.191(4) 0.774(2) 0.084(3) Uani 0.5 1 d D . . A 1
H9A H 0.7145 0.1080 0.7350 0.101 Uiso 0.5 1 calc R . . A 1
H9B H 0.6841 0.2236 0.8008 0.101 Uiso 0.5 1 calc R . . A 1
C9A C 0.7428(14) 0.239(4) 0.7759(18) 0.084(3) Uani 0.5 1 d D . . A 2
H9AA H 0.7465 0.1412 0.7496 0.101 Uiso 0.5 1 calc R . . A 2
H9AB H 0.6964 0.2553 0.7907 0.101 Uiso 0.5 1 calc R . . A 2
C10 C 0.7476(15) 0.312(4) 0.713(2) 0.084(3) Uani 0.5 1 d D . . A 1
H10A H 0.7932 0.2934 0.6945 0.101 Uiso 0.5 1 calc R . . A 1
H10B H 0.7468 0.4042 0.7459 0.101 Uiso 0.5 1 calc R . . A 1
C10A C 0.7637(15) 0.350(4) 0.707(2) 0.084(3) Uani 0.5 1 d D . . A 2
H10C H 0.8103 0.3370 0.6918 0.101 Uiso 0.5 1 calc R . . A 2
H10D H 0.7579 0.4495 0.7306 0.101 Uiso 0.5 1 calc R . . A 2
C11 C 0.7048(14) 0.326(5) 0.629(2) 0.084(3) Uani 0.5 1 d D . . A 1
H11A H 0.6587 0.3382 0.6470 0.101 Uiso 0.5 1 calc R . . A 1
H11B H 0.7083 0.2372 0.5931 0.101 Uiso 0.5 1 calc R . . A 1
C11A C 0.7209(14) 0.330(5) 0.623(2) 0.084(3) Uani 0.5 1 d D . . A 2
C12 C 0.7281(16) 0.469(5) 0.569(2) 0.084(3) Uani 0.5 1 d D . . A 1
H12A H 0.7230 0.5601 0.6024 0.101 Uiso 0.5 1 calc R . . A 1
H12B H 0.7742 0.4594 0.5498 0.101 Uiso 0.5 1 calc R . . A 1
C12A C 0.7385(17) 0.434(4) 0.568(2) 0.084(3) Uani 0.5 1 d D . . A 2
H12C H 0.7826 0.4107 0.5452 0.101 Uiso 0.5 1 calc R . . A 2
H12D H 0.7421 0.5245 0.6022 0.101 Uiso 0.5 1 calc R . . A 2
C13 C 0.7067(7) 0.4095(19) 0.4103(9) 0.078(4) Uani 1 1 d . . . . .
C14 C 0.5720(7) 0.5568(19) 0.2649(10) 0.087(5) Uani 1 1 d . . . . .
H14 H 0.5413 0.6339 0.2652 0.105 Uiso 1 1 calc R . . . .
C15 C 0.6146(7) 0.5481(17) 0.3341(10) 0.076(4) Uani 1 1 d . . . . .
H15 H 0.6145 0.6198 0.3792 0.092 Uiso 1 1 calc R . . . .
C16 C 0.6594(6) 0.4301(15) 0.3379(8) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.6588(7) 0.3365(17) 0.2668(9) 0.071(4) Uani 1 1 d . . . . .
H17 H 0.6889 0.2585 0.2643 0.085 Uiso 1 1 calc R . . . .
C18 C 0.6136(6) 0.3568(17) 0.1979(9) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.6138 0.2906 0.1497 0.084 Uiso 1 1 calc R . . . .
C19 C 0.4997(9) 0.2695(15) 0.0096(8) 0.0731(19) Uani 1 1 d . . . . .
C20 C 0.4981(8) 0.1263(14) -0.0405(8) 0.0731(19) Uani 1 1 d D . . . .
H20 H 0.4659 0.1365 -0.0900 0.088 Uiso 0.5 1 calc R . . B -1
C21 C 0.4744(9) 0.012(3) 0.0183(13) 0.0731(19) Uani 0.5 1 d D . . C -1
C22 C 0.5120(14) 0.022(3) 0.1080(12) 0.0731(19) Uani 0.5 1 d D . . C -1
H22A H 0.5579 0.0472 0.0989 0.110 Uiso 0.5 1 d R . . C -1
H22B H 0.5093 -0.0707 0.1399 0.110 Uiso 0.5 1 d R . . C -1
H22C H 0.4906 0.0973 0.1429 0.110 Uiso 0.5 1 d R . . C -1
C23 C 0.5776(14) -0.053(3) -0.0584(19) 0.0731(19) Uani 0.5 1 d D . . C -1
C24 C 0.5302(13) 0.125(3) -0.1326(15) 0.0731(19) Uani 0.5 1 d D . . C -2
H24A H 0.5072 0.1922 -0.1718 0.110 Uiso 0.5 1 calc GR . . C -2
H24B H 0.5280 0.0270 -0.1574 0.110 Uiso 0.5 1 calc GR . . C -2
H24C H 0.5759 0.1544 -0.1272 0.110 Uiso 0.5 1 calc GR . . C -2
C25 C 0.5659(12) 0.110(3) -0.0822(19) 0.0731(19) Uani 0.5 1 d D . . C -1
H25A H 0.5984 0.1747 -0.0541 0.088 Uiso 0.5 1 calc R . . C -1
H25B H 0.5653 0.1270 -0.1471 0.088 Uiso 0.5 1 calc R . . C -1
C26 C 0.9963(9) 0.2261(12) 1.4712(9) 0.0737(14) Uani 1 1 d . . . . .
C27 C 0.9990(9) 0.3645(12) 1.5210(8) 0.0737(14) Uani 1 1 d . . . . .
H27 H 0.9536 0.3685 1.5448 0.088 Uiso 0.5 1 calc R . . D -2
C28 C 0.9209(8) 0.492(3) 1.4541(16) 0.0737(14) Uani 0.5 1 d D . . . .
H28A H 0.9081 0.3956 1.4339 0.110 Uiso 0.5 1 d R . . E 1
H28B H 0.9065 0.5645 1.4107 0.110 Uiso 0.5 1 d R . . E 1
H28C H 0.9007 0.5123 1.5117 0.110 Uiso 0.5 1 d R . . E 1
C29 C 1.0000 0.5000 1.3719(10) 0.0737(14) Uani 1 2 d DS T P . .
H29A H 0.9962 0.5996 1.3502 0.110 Uiso 0.5 1 d R . . F -1
H29B H 0.9630 0.4429 1.3502 0.110 Uiso 0.5 1 d R . . F -1
H29C H 1.0407 0.4574 1.3502 0.110 Uiso 0.5 1 d R . . F -1
C30 C 1.0000 0.5000 1.4668(11) 0.0737(14) Uani 1 2 d DS T P G .
C31 C 1.0358(14) 0.348(3) 1.6039(18) 0.0737(14) Uani 0.5 1 d . . . G -2
H31A H 1.0048 0.3624 1.6526 0.110 Uiso 0.5 1 d R . . G -2
H31B H 1.0698 0.4223 1.6069 0.110 Uiso 0.5 1 d R . . G -2
H31C H 1.0558 0.2520 1.6092 0.110 Uiso 0.5 1 d R . . G -2
C32 C 1.0793(15) 0.410(3) 1.542(2) 0.0737(14) Uani 0.5 1 d . . . G -1
H32A H 1.0954 0.3647 1.5976 0.088 Uiso 0.5 1 calc R . . G -1
H32B H 1.1083 0.3835 1.4924 0.088 Uiso 0.5 1 calc R . . G -1
C33 C 1.0736(15) 0.577(3) 1.552(2) 0.0737(14) Uani 0.5 1 d . . . G -1
H33A H 1.1075 0.6245 1.5156 0.088 Uiso 0.5 1 calc R . . G -1
H33B H 1.0812 0.6044 1.6149 0.088 Uiso 0.5 1 calc R . . G -1
C34 C 0.4006(10) 0.021(3) 0.0150(18) 0.0731(19) Uani 0.5 1 d D . . C -1
H34A H 0.3827 -0.0657 -0.0137 0.110 Uiso 0.5 1 d R . . C -1
H34B H 0.3892 0.1066 -0.0199 0.110 Uiso 0.5 1 d R . . C -1
H34C H 0.3824 0.0298 0.0748 0.110 Uiso 0.5 1 d R . . C -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'
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 O3 142.9(6) . 2_755
O3 Co1 O4 94.9(4) . 2_755
O3 Co1 O4 60.0(4) 2_755 2_755
O3 Co1 O4 94.9(4) 2_755 .
O3 Co1 O4 60.0(4) . .
O3 Co1 N1 108.2(4) . .
O3 Co1 N1 96.8(4) 2_755 .
O3 Co1 N1 96.8(4) . 2_755
O3 Co1 N1 108.2(4) 2_755 2_755
O4 Co1 O4 98.7(5) . 2_755
N1 Co1 O4 156.1(4) 2_755 .
N1 Co1 O4 156.1(4) . 2_755
N1 Co1 O4 88.0(3) . .
N1 Co1 O4 88.0(3) 2_755 2_755
N1 Co1 N1 95.1(5) . 2_755
O5 Co2 O5 107.2(6) 2_665 .
O5 Co2 O6 60.9(3) . .
O5 Co2 O6 96.1(4) 2_665 .
O5 Co2 O6 60.9(3) 2_665 2_665
O5 Co2 O6 96.1(4) . 2_665
O6 Co2 O6 142.7(6) 2_665 .
N2 Co2 O5 90.0(4) 2_665 2_665
N2 Co2 O5 148.1(4) . 2_665
N2 Co2 O5 90.0(4) . .
N2 Co2 O5 148.1(4) 2_665 .
N2 Co2 O6 91.3(4) . 2_665
N2 Co2 O6 91.3(4) 2_665 .
N2 Co2 O6 115.7(4) 2_665 2_665
N2 Co2 O6 115.7(4) . .
N2 Co2 N2 88.7(5) 2_665 .
C26 O3 Co1 97.4(8) . .
C26 O4 Co1 84.3(8) . .
C19 O5 Co2 91.6(8) . .
C19 O6 Co2 88.0(9) . .
C1 N1 Co1 123.7(9) . .
C1 N1 C5 116.3(11) . .
C5 N1 Co1 120.0(8) . .
C14 N2 Co2 117.9(9) . .
C14 N2 C18 117.0(12) . .
C18 N2 Co2 125.1(9) . .
C6 N3 H3 115.9 . .
C6 N3 C7 128(2) . .
C7 N3 H3 115.9 . .
C6 N3A H3A 112.5 . .
C6 N3A C7A 115(2) . .
C7A N3A H3A 112.7 . .
C12 N4 H4 121.2 . .
C13 N4 H4 121.2 . .
C13 N4 C12 118(3) . .
C12A N4A H4A 119.1 . .
C13 N4A H4A 119.1 . .
C13 N4A C12A 122(3) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.9(12) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.8(13) . .
C3 C2 H2 120.6 . .
C2 C3 C4 118.3(13) . .
C2 C3 C6 121.3(13) . .
C4 C3 C6 120.1(12) . .
C3 C4 H4B 120.6 . .
C5 C4 C3 118.8(13) . .
C5 C4 H4B 120.6 . .
N1 C5 H5 117.6 . .
C4 C5 N1 124.9(13) . .
C4 C5 H5 117.6 . .
O1 C6 N3 118.4(18) . .
O1 C6 N3A 130.7(17) . .
O1 C6 C3 119.9(13) . .
N3 C6 C3 119.1(16) . .
N3A C6 C3 107.9(15) . .
N3 C7 H7A 111.2 . .
N3 C7 H7B 111.2 . .
H7A C7 H7B 109.1 . .
C8 C7 N3 103(2) . .
C8 C7 H7A 111.2 . .
C8 C7 H7B 111.2 . .
N3A C7A H7AA 108.8 . .
N3A C7A H7AB 108.8 . .
N3A C7A C8A 114(2) . .
H7AA C7A H7AB 107.7 . .
C8A C7A H7AA 108.8 . .
C8A C7A H7AB 108.8 . .
C7 C8 H8A 110.8 . .
C7 C8 H8B 110.8 . .
C7 C8 C9 105(2) . .
H8A C8 H8B 108.8 . .
C9 C8 H8A 110.8 . .
C9 C8 H8B 110.8 . .
C7A C8A H8AA 109.7 . .
C7A C8A H8AB 109.7 . .
H8AA C8A H8AB 108.2 . .
C9A C8A C7A 110(2) . .
C9A C8A H8AA 109.7 . .
C9A C8A H8AB 109.7 . .
C8 C9 H9A 106.2 . .
C8 C9 H9B 106.2 . .
H9A C9 H9B 106.4 . .
C10 C9 C8 124(3) . .
C10 C9 H9A 106.2 . .
C10 C9 H9B 106.2 . .
C8A C9A H9AA 108.8 . .
C8A C9A H9AB 108.8 . .
H9AA C9A H9AB 107.7 . .
C10A C9A C8A 114(2) . .
C10A C9A H9AA 108.8 . .
C10A C9A H9AB 108.8 . .
C9 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
C9 C10 C11 113(2) . .
H10A C10 H10B 107.8 . .
C11 C10 H10A 109.0 . .
C11 C10 H10B 109.0 . .
C9A C10A H10C 110.0 . .
C9A C10A H10D 110.0 . .
C9A C10A C11A 108(2) . .
H10C C10A H10D 108.4 . .
C11A C10A H10C 110.0 . .
C11A C10A H10D 110.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 C12 111(3) . .
H11A C11 H11B 108.1 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C12A C11A C10A 106(3) . .
N4 C12 C11 104(4) . .
N4 C12 H12A 110.9 . .
N4 C12 H12B 110.9 . .
C11 C12 H12A 110.9 . .
C11 C12 H12B 110.9 . .
H12A C12 H12B 109.0 . .
N4A C12A H12C 107.8 . .
N4A C12A H12D 107.8 . .
C11A C12A N4A 118(4) . .
C11A C12A H12C 107.8 . .
C11A C12A H12D 107.8 . .
H12C C12A H12D 107.1 . .
O2 C13 N4 129.8(18) . .
O2 C13 N4A 120.5(19) . .
O2 C13 C16 119.8(13) . .
N4 C13 C16 110.4(18) . .
N4A C13 C16 119(2) . .
N2 C14 H14 117.8 . .
N2 C14 C15 124.4(13) . .
C15 C14 H14 117.8 . .
C14 C15 H15 120.4 . .
C14 C15 C16 119.3(13) . .
C16 C15 H15 120.4 . .
C15 C16 C13 123.5(13) . .
C17 C16 C13 120.1(13) . .
C17 C16 C15 116.3(12) . .
C16 C17 H17 120.1 . .
C16 C17 C18 119.8(13) . .
C18 C17 H17 120.1 . .
N2 C18 C17 123.1(13) . .
N2 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
O5 C19 Co2 57.9(7) . .
O5 C19 C20 123.7(14) . .
O6 C19 Co2 61.6(7) . .
O6 C19 O5 119.5(12) . .
O6 C19 C20 116.8(15) . .
C20 C19 Co2 177.8(10) . .
C19 C20 H20 107.6 . .
C19 C20 C24 116.5(15) . .
C19 C20 C25 105.5(16) . .
C21 C20 C19 109.5(13) . .
C21 C20 H20 107.6 . .
C21 C20 C25 118.7(15) . .
C25 C20 H20 107.6 . .
C20 C21 C22 108.8(18) . .
C20 C21 C34 105.9(18) . .
C34 C21 C22 121(2) . .
C21 C22 H22A 111.5 . .
C21 C22 H22B 110.4 . .
C21 C22 H22C 106.4 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 C23 97.9(18) . .
C20 C25 H25A 112.2 . .
C20 C25 H25B 112.2 . .
C23 C25 H25A 112.2 . .
C23 C25 H25B 112.2 . .
H25A C25 H25B 109.8 . .
O3 C26 Co1 52.8(6) . .
O3 C26 O4 118.3(11) . .
O3 C26 C27 122.3(15) . .
O4 C26 Co1 65.5(6) . .
O4 C26 C27 119.4(15) . .
C27 C26 Co1 174.9(13) . .
C26 C27 H27 100.2 . .
C26 C27 C30 116.5(11) . .
C26 C27 C32 110.0(16) . .
C30 C27 H27 100.2 . .
C30 C27 C32 83.3(13) . .
C31 C27 C26 111.1(14) . .
C31 C27 H27 100.2 . .
C31 C27 C30 123.0(15) . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C28 H28A 110.0 . .
C30 C28 H28B 110.4 . .
C30 C28 H28C 108.0 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
C27 C30 C27 113.8(14) 2_765 .
C27 C30 C28 96.5(12) 2_765 .
C27 C30 C28 90.8(12) . .
C27 C30 C28 96.5(12) . 2_765
C27 C30 C28 90.8(12) 2_765 2_765
C28 C30 C28 167(2) . 2_765
C29 C30 C27 123.1(7) . 2_765
C29 C30 C27 123.1(7) . .
C29 C30 C28 83.3(11) . .
C29 C30 C28 83.3(11) . 2_765
C27 C31 H31A 106.8 . .
C27 C31 H31B 109.3 . .
C27 C31 H31C 112.2 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 H32A 111.6 . .
C27 C32 H32B 111.6 . .
H32A C32 H32B 109.4 . .
C33 C32 C27 101(2) . .
C33 C32 H32A 111.6 . .
C33 C32 H32B 111.6 . .
C27 C33 H33A 109.4 2_765 .
C27 C33 H33B 109.4 2_765 .
C32 C33 C27 111(2) . 2_765
C32 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C21 C34 H34A 110.2 . .
C21 C34 H34B 107.4 . .
C21 C34 H34C 110.8 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 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 2.015(9) .
Co1 O3 2.015(9) 2_755
Co1 O4 2.295(9) 2_755
Co1 O4 2.295(9) .
Co1 N1 2.151(10) .
Co1 N1 2.151(10) 2_755
Co2 O5 2.121(11) 2_665
Co2 O5 2.121(11) .
Co2 O6 2.202(10) .
Co2 O6 2.202(10) 2_665
Co2 N2 2.117(10) .
Co2 N2 2.116(10) 2_665
O1 C6 1.198(17) .
O2 C13 1.230(17) .
O3 C26 1.258(17) .
O4 C26 1.267(18) .
O5 C19 1.268(18) .
O6 C19 1.268(17) .
N1 C1 1.329(15) .
N1 C5 1.344(16) .
N2 C14 1.330(17) .
N2 C18 1.336(16) .
N3 H3 0.8800 .
N3 C6 1.30(3) .
N3 C7 1.57(2) .
N3A H3A 0.8796 .
N3A C6 1.39(3) .
N3A C7A 1.52(2) .
N4 H4 0.8800 .
N4 C12 1.53(2) .
N4 C13 1.38(5) .
N4A H4A 0.8800 .
N4A C12A 1.53(2) .
N4A C13 1.29(5) .
C1 H1 0.9500 .
C1 C2 1.380(18) .
C2 H2 0.9500 .
C2 C3 1.373(18) .
C3 C4 1.383(19) .
C3 C6 1.515(19) .
C4 H4B 0.9500 .
C4 C5 1.326(17) .
C5 H5 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.51(2) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C7A C8A 1.55(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.54(2) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A C9A 1.53(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.52(2) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9A C10A 1.53(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.54(2) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C10A C11A 1.55(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.67(7) .
C11A C12A 1.32(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13 C16 1.474(18) .
C14 H14 0.9500 .
C14 C15 1.363(19) .
C15 H15 0.9500 .
C15 C16 1.427(19) .
C16 C17 1.377(18) .
C17 H17 0.9500 .
C17 C18 1.404(18) .
C18 H18 0.9500 .
C19 C20 1.524(19) .
C20 H20 1.0000 .
C20 C21 1.46(2) .
C20 C24 1.54(2) .
C20 C25 1.53(2) .
C21 C22 1.56(2) .
C21 C34 1.52(2) .
C22 H22A 0.9798 .
C22 H22B 0.9801 .
C22 H22C 0.9801 .
C23 C25 1.57(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.484(16) .
C27 H27 1.0000 .
C27 C30 1.495(14) .
C27 C31 1.47(3) .
C27 C32 1.73(3) .
C28 H28A 0.9799 .
C28 H28B 0.9800 .
C28 H28C 0.9802 .
C28 C30 1.635(16) .
C29 H29A 0.9800 .
C29 H29B 0.9801 .
C29 H29C 0.9801 .
C29 C30 1.431(18) .
C30 C27 1.495(15) 2_765
C30 C28 1.635(16) 2_765
C31 H31A 0.9800 .
C31 H31B 0.9801 .
C31 H31C 0.9799 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.55(3) .
C33 C27 1.65(3) 2_765
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9802 .
C34 H34B 0.9799 .
C34 H34C 0.9801 .
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
N3 H3 O6 0.88 2.28 3.07(3) 147.8 4_556
