#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:48:48 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700151.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_7700151
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 Structural diversity, magnetic property, or luminescence sensing of
 Co(ii) and Cd(ii) coordination polymers derived from designed
 3,3'-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10220
_journal_page_last               10234
_journal_paper_doi               10.1039/c9dt01736d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C39 H32 Co N6 O10 [+ solvent = C3 H7 N O, 2(H C O O H)]'
_chemical_formula_sum            'C43.5 H42 Co N7 O14'
_chemical_formula_weight         945.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-22 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.030(3)
_cell_angle_beta                 93.311(3)
_cell_angle_gamma                107.723(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3840(9)
_cell_length_b                   13.7906(13)
_cell_length_c                   14.8254(14)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      3.14
_cell_volume                     2117.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13832
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7448
_exptl_transmission_factor_min   0.6135
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+9.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01736d2.cif
_cod_data_source_block           yd337-co_sq
_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 

 Adding full bibliography for 7700150--7700154.cif.
;
_cod_original_formula_sum        'C43.50 H42 Co N7 O14'
_cod_database_code               7700151
_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.
;
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
Co1 Co 0.41923(8) 0.37570(6) 0.36087(6) 0.0186(2) Uani 1 1 d . U
O1 O -0.4074(5) 0.1408(4) 0.1907(4) 0.0488(14) Uani 1 1 d . .
H1 H -0.4501 0.1182 0.1384 0.073 Uiso 1 1 calc R U
O2 O -0.3466(5) 0.0020(4) 0.1322(3) 0.0442(13) Uani 1 1 d . .
O3 O -0.1436(4) 0.3265(3) 0.5069(3) 0.0374(12) Uani 1 1 d . .
O4 O -0.0561(5) 0.0037(4) 0.4055(3) 0.0414(13) Uani 1 1 d . .
O5 O 0.3140(4) 0.4230(3) 0.4633(3) 0.0281(11) Uani 1 1 d . .
O6 O 0.4001(4) 0.5790(3) 0.5753(3) 0.0254(10) Uani 1 1 d . U
O7 O 0.2110(6) -0.0354(5) 0.1554(4) 0.0605(16) Uani 1 1 d . .
H7 H 0.2591 -0.0321 0.1163 0.091 Uiso 1 1 calc R U
O8 O 0.1470(7) -0.2072(6) 0.0766(6) 0.102(3) Uani 1 1 d . U
O9 O 0.4980(4) 0.3085(4) 0.2316(3) 0.0409(13) Uani 1 1 d . .
H9A H 0.5453 0.2737 0.2299 0.061 Uiso 1 1 d R U
H9B H 0.4714 0.3010 0.1767 0.061 Uiso 1 1 d R U
N1 N 0.3791(5) 0.2294(4) 0.3971(4) 0.0224(12) Uani 1 1 d . .
N2 N 0.3607(5) 0.0654(4) 0.3973(4) 0.0237(12) Uani 1 1 d . .
N3 N 0.4611(5) -0.3195(4) 0.3214(4) 0.0296(13) Uani 1 1 d . .
N4 N 0.4607(5) 0.5215(4) 0.3265(4) 0.0278(13) Uani 1 1 d . .
N5 N 0.2475(5) 0.3047(4) 0.2653(4) 0.0296(13) Uani 1 1 d . .
N6 N 0.1036(5) 0.1847(4) 0.1509(4) 0.0334(14) Uani 1 1 d . .
C1 C -0.2570(6) 0.1117(5) 0.2877(4) 0.0247(14) Uani 1 1 d . .
C2 C -0.2366(6) 0.2081(5) 0.3569(5) 0.0282(15) Uani 1 1 d . .
H2 H -0.2775 0.2548 0.3484 0.034 Uiso 1 1 calc R U
C3 C -0.1553(6) 0.2327(5) 0.4374(5) 0.0274(15) Uani 1 1 d . .
C4 C -0.0942(6) 0.1648(5) 0.4528(5) 0.0300(16) Uani 1 1 d . .
H4 H -0.0396 0.1824 0.5082 0.036 Uiso 1 1 calc R U
C5 C -0.1165(6) 0.0692(5) 0.3830(5) 0.0257(15) Uani 1 1 d . .
C6 C -0.1963(5) 0.0418(5) 0.3015(4) 0.0238(14) Uani 1 1 d . .
H6 H -0.2101 -0.0227 0.2558 0.029 Uiso 1 1 calc R U
C7 C -0.3425(6) 0.0830(6) 0.1965(5) 0.0318(16) Uani 1 1 d . .
C8 C -0.0287(6) 0.3894(5) 0.5604(5) 0.0253(15) Uani 1 1 d . .
C9 C 0.0825(6) 0.4030(5) 0.5233(5) 0.0261(15) Uani 1 1 d . .
H9 H 0.0835 0.3636 0.4622 0.031 Uiso 1 1 calc R U
C10 C 0.1920(6) 0.4758(5) 0.5782(5) 0.0233(14) Uani 1 1 d . .
C11 C 0.1904(6) 0.5310(5) 0.6699(5) 0.0307(16) Uani 1 1 d . .
H11 H 0.2638 0.5797 0.7070 0.037 Uiso 1 1 calc R U
C12 C 0.0797(7) 0.5138(6) 0.7064(5) 0.0396(19) Uani 1 1 d . .
H12 H 0.0791 0.5506 0.7685 0.048 Uiso 1 1 calc R U
C13 C -0.0299(6) 0.4429(5) 0.6523(5) 0.0351(17) Uani 1 1 d . .
H13 H -0.1040 0.4313 0.6776 0.042 Uiso 1 1 calc R U
C14 C 0.3127(5) 0.4936(5) 0.5359(4) 0.0200(13) Uani 1 1 d . U
C15 C -0.0494(7) -0.0812(6) 0.3337(5) 0.0361(17) Uani 1 1 d . .
C16 C 0.0359(7) -0.0637(6) 0.2729(5) 0.0382(18) Uani 1 1 d . .
H16 H 0.0848 0.0053 0.2767 0.046 Uiso 1 1 calc R U
C17 C 0.0485(8) -0.1495(6) 0.2060(6) 0.048(2) Uani 1 1 d . .
C18 C -0.0238(9) -0.2523(7) 0.2026(7) 0.071(3) Uani 1 1 d . .
H18 H -0.0142 -0.3104 0.1590 0.085 Uiso 1 1 calc R U
C19 C -0.1089(9) -0.2678(7) 0.2635(8) 0.076(3) Uani 1 1 d . .
H19 H -0.1580 -0.3366 0.2602 0.091 Uiso 1 1 calc R U
C20 C -0.1227(8) -0.1827(6) 0.3298(6) 0.056(2) Uani 1 1 d . .
H20 H -0.1806 -0.1935 0.3711 0.068 Uiso 1 1 calc R U
C21 C 0.1393(9) -0.1341(8) 0.1397(7) 0.061(3) Uani 1 1 d . .
C22 C 0.4170(6) 0.1492(5) 0.3652(5) 0.0234(14) Uani 1 1 d . .
H22 H 0.4763 0.1489 0.3247 0.028 Uiso 1 1 calc R U
C23 C 0.2905(6) 0.1959(5) 0.4522(5) 0.0357(18) Uani 1 1 d . .
H23 H 0.2457 0.2365 0.4843 0.043 Uiso 1 1 calc R U
C24 C 0.2785(6) 0.0963(5) 0.4526(5) 0.0355(18) Uani 1 1 d . .
H24 H 0.2248 0.0560 0.4842 0.043 Uiso 1 1 calc R U
C25 C 0.3824(6) -0.0341(5) 0.3776(5) 0.0251(15) Uani 1 1 d . .
C26 C 0.3666(6) -0.0909(5) 0.4425(5) 0.0262(15) Uani 1 1 d . .
H26 H 0.3385 -0.0657 0.4988 0.031 Uiso 1 1 calc R U
C27 C 0.3925(6) -0.1852(5) 0.4242(5) 0.0304(16) Uani 1 1 d . .
H27 H 0.3820 -0.2233 0.4682 0.036 Uiso 1 1 calc R U
C28 C 0.4337(6) -0.2228(5) 0.3409(5) 0.0263(15) Uani 1 1 d . .
C29 C 0.4491(7) -0.1662(5) 0.2752(5) 0.0405(19) Uani 1 1 d . .
H29 H 0.4772 -0.1911 0.2190 0.049 Uiso 1 1 calc R U
C30 C 0.4224(7) -0.0724(5) 0.2940(5) 0.0363(18) Uani 1 1 d . .
H30 H 0.4315 -0.0347 0.2497 0.044 Uiso 1 1 calc R U
C31 C 0.5380(9) -0.3491(7) 0.2609(7) 0.069(3) Uani 1 1 d . .
H31 H 0.5822 -0.3103 0.2237 0.083 Uiso 1 1 calc R U
C32 C 0.5376(9) 0.5544(7) 0.2655(7) 0.064(3) Uani 1 1 d . .
H32 H 0.5834 0.5159 0.2318 0.077 Uiso 1 1 calc R U
C33 C 0.4183(7) 0.5998(5) 0.3618(5) 0.0324(17) Uani 1 1 d . .
C34 C 0.2218(7) 0.2171(5) 0.1950(5) 0.0374(18) Uani 1 1 d . .
H34 H 0.2784 0.1817 0.1778 0.045 Uiso 1 1 calc R U
C35 C 0.1405(7) 0.3300(6) 0.2666(5) 0.043(2) Uani 1 1 d . .
H35 H 0.1309 0.3891 0.3086 0.052 Uiso 1 1 calc R U
C36 C 0.0496(7) 0.2557(6) 0.1972(6) 0.050(2) Uani 1 1 d . .
H36 H -0.0321 0.2537 0.1840 0.060 Uiso 1 1 calc R U
C37 C 0.0487(6) 0.0911(5) 0.0720(5) 0.0312(16) Uani 1 1 d . U
C38 C 0.1181(7) 0.0697(6) 0.0012(5) 0.0369(18) Uani 1 1 d . U
H38 H 0.1975 0.1164 0.0032 0.044 Uiso 1 1 calc R U
C39 C -0.0681(6) 0.0223(6) 0.0726(5) 0.0389(19) Uani 1 1 d . .
H39 H -0.1124 0.0379 0.1220 0.047 Uiso 1 1 calc R U
O10 O 0.3816(6) 0.0223(7) 0.0584(4) 0.095(3) Uani 1 1 d . .
H10A H 0.3565 0.0507 0.0227 0.143 Uiso 1 1 d R U
H10B H 0.4038 -0.0249 0.0258 0.143 Uiso 1 1 d R U
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
O6 Co1 O5 108.02(17) 2_666 .
O6 Co1 N4 89.75(19) 2_666 .
O5 Co1 N4 92.20(19) . .
O6 Co1 N5 165.21(18) 2_666 .
O5 Co1 N5 86.40(19) . .
N4 Co1 N5 93.1(2) . .
O6 Co1 N1 89.62(18) 2_666 .
O5 Co1 N1 87.66(18) . .
N4 Co1 N1 179.3(2) . .
N5 Co1 N1 87.6(2) . .
O6 Co1 O9 82.86(17) 2_666 .
O5 Co1 O9 169.04(17) . .
N4 Co1 O9 89.11(19) . .
N5 Co1 O9 82.67(19) . .
N1 Co1 O9 91.16(18) . .
C7 O1 H1 109.5 . .
C8 O3 C3 120.5(5) . .
C5 O4 C15 118.4(5) . .
C14 O5 Co1 145.6(4) . .
C14 O6 Co1 137.5(4) . 2_666
C21 O7 H7 109.5 . .
Co1 O9 H9A 125.3 . .
Co1 O9 H9B 125.9 . .
H9A O9 H9B 107.1 . .
C22 N1 C23 104.9(5) . .
C22 N1 Co1 129.7(4) . .
C23 N1 Co1 124.9(4) . .
C22 N2 C24 105.5(5) . .
C22 N2 C25 127.2(5) . .
C24 N2 C25 127.2(5) . .
C33 N3 C31 106.3(5) 1_545 .
C33 N3 C28 126.8(6) 1_545 .
C31 N3 C28 126.9(6) . .
C33 N4 C32 105.8(6) . .
C33 N4 Co1 126.5(5) . .
C32 N4 Co1 127.7(5) . .
C34 N5 C35 105.3(6) . .
C34 N5 Co1 124.1(5) . .
C35 N5 Co1 130.3(5) . .
C34 N6 C36 106.8(6) . .
C34 N6 C37 124.6(6) . .
C36 N6 C37 128.6(6) . .
C6 C1 C2 120.3(6) . .
C6 C1 C7 119.1(6) . .
C2 C1 C7 120.6(6) . .
C3 C2 C1 118.8(6) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 122.1(6) . .
C2 C3 O3 116.8(6) . .
C4 C3 O3 121.0(6) . .
C3 C4 C5 118.0(6) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C6 C5 O4 123.7(6) . .
C6 C5 C4 121.9(6) . .
O4 C5 C4 114.4(6) . .
C5 C6 C1 119.0(6) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
O2 C7 O1 124.1(7) . .
O2 C7 C1 118.3(6) . .
O1 C7 C1 117.6(6) . .
C13 C8 O3 116.6(6) . .
C13 C8 C9 120.7(6) . .
O3 C8 C9 122.7(6) . .
C10 C9 C8 119.3(6) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 119.9(6) . .
C11 C10 C14 120.9(6) . .
C9 C10 C14 119.2(6) . .
C12 C11 C10 119.8(6) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 120.9(7) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C8 C13 C12 119.3(6) . .
C8 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
O5 C14 O6 126.3(6) . .
O5 C14 C10 116.7(5) . .
O6 C14 C10 117.0(5) . .
C16 C15 C20 121.4(7) . .
C16 C15 O4 119.8(7) . .
C20 C15 O4 118.6(7) . .
C15 C16 C17 119.4(7) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 119.5(8) . .
C16 C17 C21 121.1(8) . .
C18 C17 C21 119.4(8) . .
C19 C18 C17 120.0(8) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.8(8) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C15 C20 C19 118.9(8) . .
C15 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
O8 C21 O7 123.3(9) . .
O8 C21 C17 122.5(10) . .
O7 C21 C17 114.2(7) . .
N1 C22 N2 112.8(6) . .
N1 C22 H22 123.6 . .
N2 C22 H22 123.6 . .
C24 C23 N1 110.1(6) . .
C24 C23 H23 125.0 . .
N1 C23 H23 125.0 . .
C23 C24 N2 106.8(6) . .
C23 C24 H24 126.6 . .
N2 C24 H24 126.6 . .
C30 C25 C26 119.7(6) . .
C30 C25 N2 119.7(6) . .
C26 C25 N2 120.5(6) . .
C25 C26 C27 120.0(6) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.2(6) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.0(6) . .
C27 C28 N3 120.7(6) . .
C29 C28 N3 119.3(6) . .
C30 C29 C28 119.4(7) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C25 C30 C29 120.7(6) . .
C25 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 N3 106.7(7) 1_545 .
C32 C31 H31 126.7 1_545 .
N3 C31 H31 126.7 . .
C31 C32 N4 110.3(7) 1_565 .
C31 C32 H32 124.8 1_565 .
N4 C32 H32 124.8 . .
N4 C33 N3 110.9(6) . 1_565
N5 C34 N6 112.0(6) . .
N5 C34 H34 124.0 . .
N6 C34 H34 124.0 . .
C36 C35 N5 110.1(6) . .
C36 C35 H35 125.0 . .
N5 C35 H35 125.0 . .
C35 C36 N6 105.8(6) . .
C35 C36 H36 127.1 . .
N6 C36 H36 127.1 . .
C38 C37 C39 122.1(6) . .
C38 C37 N6 118.5(6) . .
C39 C37 N6 119.2(6) . .
C37 C38 C39 118.8(7) . 2
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 2 .
C38 C39 C37 119.0(6) 2 .
C38 C39 H39 120.5 2 .
C37 C39 H39 120.5 . .
H10A O10 H10B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.050(4) 2_666
Co1 O5 2.083(4) .
Co1 N4 2.123(5) .
Co1 N5 2.141(5) .
Co1 N1 2.143(5) .
Co1 O9 2.263(5) .
O1 C7 1.256(8) .
O1 H1 0.8200 .
O2 C7 1.252(8) .
O3 C8 1.388(7) .
O3 C3 1.393(7) .
O4 C5 1.382(7) .
O4 C15 1.389(8) .
O5 C14 1.255(7) .
O6 C14 1.258(7) .
O6 Co1 2.050(4) 2_666
O7 C21 1.307(11) .
O7 H7 0.8200 .
O8 C21 1.214(10) .
O9 H9A 0.8200 .
O9 H9B 0.8203 .
N1 C22 1.295(7) .
N1 C23 1.380(8) .
N2 C22 1.357(7) .
N2 C24 1.371(8) .
N2 C25 1.427(7) .
N3 C33 1.372(8) 1_545
N3 C31 1.362(9) .
N3 C28 1.422(7) .
N4 C33 1.314(8) .
N4 C32 1.362(9) .
N5 C34 1.313(8) .
N5 C35 1.366(8) .
N6 C34 1.348(9) .
N6 C36 1.369(9) .
N6 C37 1.437(8) .
C1 C6 1.393(8) .
C1 C2 1.397(9) .
C1 C7 1.506(9) .
C2 C3 1.366(9) .
C2 H2 0.9300 .
C3 C4 1.380(9) .
C4 C5 1.390(9) .
C4 H4 0.9300 .
C5 C6 1.361(9) .
C6 H6 0.9300 .
C8 C13 1.374(9) .
C8 C9 1.389(9) .
C9 C10 1.386(9) .
C9 H9 0.9300 .
C10 C11 1.380(9) .
C10 C14 1.521(8) .
C11 C12 1.379(9) .
C11 H11 0.9300 .
C12 C13 1.375(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.373(10) .
C15 C20 1.378(11) .
C16 C17 1.385(10) .
C16 H16 0.9300 .
C17 C18 1.391(12) .
C17 C21 1.475(11) .
C18 C19 1.370(12) .
C18 H18 0.9300 .
C19 C20 1.378(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 H22 0.9300 .
C23 C24 1.340(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.376(9) .
C25 C26 1.377(8) .
C26 C27 1.383(8) .
C26 H26 0.9300 .
C27 C28 1.377(9) .
C27 H27 0.9300 .
C28 C29 1.386(9) .
C29 C30 1.380(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.348(10) 1_545
C31 H31 0.9300 .
C32 C31 1.348(10) 1_565
C32 H32 0.9300 .
C33 N3 1.372(8) 1_565
C34 H34 0.9300 .
C35 C36 1.365(10) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.374(9) .
C37 C39 1.381(9) .
C38 C39 1.378(10) 2
C38 H38 0.9300 .
C39 C38 1.378(10) 2
C39 H39 0.9300 .
O10 H10A 0.8200 .
O10 H10B 0.8200 .
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
O1 H1 O10 0.82 2.05 2.773(8) 146.5 1_455
O7 H7 O10 0.82 1.76 2.540(8) 159.4 .
O9 H9A O1 0.82 2.02 2.782(7) 154.7 1_655
C22 H22 O1 0.93 2.45 3.359(8) 167.0 1_655
C23 H23 O5 0.93 2.56 3.020(8) 111.2 .
C39 H39 O2 0.93 2.58 3.290(8) 133.4 .
O10 H10A O2 0.82 2.21 2.748(8) 123.8 2
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
C6 C1 C2 C3 0.7(9) . .
C7 C1 C2 C3 -178.0(6) . .
C1 C2 C3 C4 -0.8(10) . .
C1 C2 C3 O3 -176.2(5) . .
C8 O3 C3 C2 -143.2(6) . .
C8 O3 C3 C4 41.3(9) . .
C2 C3 C4 C5 0.5(10) . .
O3 C3 C4 C5 175.8(6) . .
C15 O4 C5 C6 17.4(9) . .
C15 O4 C5 C4 -165.7(6) . .
C3 C4 C5 C6 -0.2(10) . .
C3 C4 C5 O4 -177.3(6) . .
O4 C5 C6 C1 176.9(6) . .
C4 C5 C6 C1 0.2(9) . .
C2 C1 C6 C5 -0.4(9) . .
C7 C1 C6 C5 178.3(6) . .
C6 C1 C7 O2 -7.0(9) . .
C2 C1 C7 O2 171.7(6) . .
C6 C1 C7 O1 171.5(6) . .
C2 C1 C7 O1 -9.9(9) . .
C3 O3 C8 C13 -146.7(6) . .
C3 O3 C8 C9 36.4(9) . .
C13 C8 C9 C10 -3.6(10) . .
O3 C8 C9 C10 173.1(6) . .
C8 C9 C10 C11 2.4(9) . .
C8 C9 C10 C14 -177.6(6) . .
C9 C10 C11 C12 -0.3(10) . .
C14 C10 C11 C12 179.8(6) . .
C10 C11 C12 C13 -0.7(11) . .
O3 C8 C13 C12 -174.2(6) . .
C9 C8 C13 C12 2.7(10) . .
C11 C12 C13 C8 -0.5(11) . .
Co1 O5 C14 O6 1.6(12) . .
Co1 O5 C14 C10 179.2(5) . .
Co1 O6 C14 O5 -61.4(9) 2_666 .
Co1 O6 C14 C10 121.1(5) 2_666 .
C11 C10 C14 O5 161.9(6) . .
C9 C10 C14 O5 -18.1(8) . .
C11 C10 C14 O6 -20.3(9) . .
C9 C10 C14 O6 159.7(6) . .
C5 O4 C15 C16 78.0(8) . .
C5 O4 C15 C20 -106.8(8) . .
C20 C15 C16 C17 0.2(11) . .
O4 C15 C16 C17 175.2(7) . .
C15 C16 C17 C18 -1.2(12) . .
C15 C16 C17 C21 -179.8(7) . .
C16 C17 C18 C19 1.8(15) . .
C21 C17 C18 C19 -179.7(9) . .
C17 C18 C19 C20 -1.2(17) . .
C16 C15 C20 C19 0.4(13) . .
O4 C15 C20 C19 -174.7(8) . .
C18 C19 C20 C15 0.1(16) . .
C16 C17 C21 O8 -175.4(9) . .
C18 C17 C21 O8 6.1(15) . .
C16 C17 C21 O7 5.3(12) . .
C18 C17 C21 O7 -173.2(9) . .
C23 N1 C22 N2 -1.3(7) . .
Co1 N1 C22 N2 -173.1(4) . .
C24 N2 C22 N1 1.4(7) . .
C25 N2 C22 N1 -178.7(6) . .
C22 N1 C23 C24 0.6(8) . .
Co1 N1 C23 C24 173.0(5) . .
N1 C23 C24 N2 0.2(8) . .
C22 N2 C24 C23 -0.9(8) . .
C25 N2 C24 C23 179.2(6) . .
C22 N2 C25 C30 -28.1(10) . .
C24 N2 C25 C30 151.8(7) . .
C22 N2 C25 C26 150.3(6) . .
C24 N2 C25 C26 -29.9(10) . .
C30 C25 C26 C27 0.8(10) . .
N2 C25 C26 C27 -177.5(6) . .
C25 C26 C27 C28 -0.2(10) . .
C26 C27 C28 C29 -0.1(10) . .
C26 C27 C28 N3 179.7(6) . .
C33 N3 C28 C27 21.0(10) 1_545 .
C31 N3 C28 C27 -156.9(8) . .
C33 N3 C28 C29 -159.1(7) 1_545 .
C31 N3 C28 C29 23.0(11) . .
C27 C28 C29 C30 -0.2(11) . .
N3 C28 C29 C30 179.9(7) . .
C26 C25 C30 C29 -1.2(11) . .
N2 C25 C30 C29 177.2(7) . .
C28 C29 C30 C25 0.9(12) . .
C33 N3 C31 C32 0.9(10) 1_545 1_545
C28 N3 C31 C32 179.2(8) . 1_545
C33 N4 C32 C31 -2.4(11) . 1_565
Co1 N4 C32 C31 178.7(7) . 1_565
C32 N4 C33 N3 3.0(9) . 1_565
Co1 N4 C33 N3 -178.0(4) . 1_565
C35 N5 C34 N6 0.1(8) . .
Co1 N5 C34 N6 174.7(4) . .
C36 N6 C34 N5 -1.0(9) . .
C37 N6 C34 N5 -179.6(6) . .
C34 N5 C35 C36 0.9(9) . .
Co1 N5 C35 C36 -173.2(5) . .
N5 C35 C36 N6 -1.5(9) . .
C34 N6 C36 C35 1.5(9) . .
C37 N6 C36 C35 180.0(7) . .
C34 N6 C37 C38 -42.8(10) . .
C36 N6 C37 C38 139.0(8) . .
C34 N6 C37 C39 133.0(8) . .
C36 N6 C37 C39 -45.2(11) . .
C39 C37 C38 C39 1.5(12) . 2
N6 C37 C38 C39 177.2(6) . 2
C38 C37 C39 C38 -1.5(12) . 2
N6 C37 C39 C38 -177.2(6) . 2
