#------------------------------------------------------------------------------
#$Date: 2024-10-06 15:47:37 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572807.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_1572807
loop_
_publ_author_name
'Cheng, Fang-Ju'
'Wang, Kai-Min'
'Lee, Chia-Yi'
'Wang, Song-Wei'
'Thapa, Kedar Bahadur'
'Govindaraj, Manivannan'
'Chen, Jhy-Der'
_publ_section_title
;
 Influence of Metal Ions on the Structural Complexity of Mixed-Ligand
 Divalent Coordination Polymers
;
_journal_issue                   5
_journal_name_full               Chemistry
_journal_page_first              1020
_journal_page_last               1038
_journal_paper_doi               10.3390/chemistry6050059
_journal_volume                  6
_journal_year                    2024
_chemical_formula_sum            'C47 H47 Co4 N2 O21'
_chemical_formula_weight         1211.58
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 92.035(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5475(13)
_cell_length_b                   21.944(2)
_cell_length_c                   20.800(2)
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.19
_cell_volume                     5267.4(9)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1108
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       Column
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0766
_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)+(0.1155P)²+6.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5855
_reflns_number_total             10343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           4
_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
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        5267.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572807
_shelx_shelxl_version_number     2019/1
_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_min   0.694
_shelx_estimated_absorpt_t_max   0.880
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.96270(9) 0.98285(4) 0.30642(5) 0.0185(3) Uani 1 1 d . . . . .
Co2 Co 0.79796(9) 1.04614(4) 0.40412(4) 0.0167(3) Uani 1 1 d . . . . .
Co3 Co 0.85963(9) 1.18315(4) 0.43922(5) 0.0195(3) Uani 1 1 d . . . . .
Co4 Co 1.04386(9) 0.92697(4) 0.44533(5) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.8731(6) 1.2686(3) 0.3949(3) 0.0258(15) Uani 1 1 d . . . . .
N2 N 0.5972(9) 1.3955(4) 0.3967(5) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.527760 1.381828 0.391427 0.086 Uiso 1 1 calc R U . . .
O1 O 0.738(2) 1.4464(10) 0.4559(11) 0.096(5) Uiso 0.5 1 d . . P A 1
O1' O 0.723(2) 1.4261(10) 0.4729(11) 0.096(5) Uiso 0.5 1 d . . P A 2
O2 O 1.1987(5) 0.9581(3) 0.4032(3) 0.0348(14) Uani 1 1 d . . . . .
O3 O 1.1384(4) 0.9700(2) 0.3017(2) 0.0238(12) Uani 1 1 d . . . . .
O4 O 1.7786(4) 0.9968(2) 0.3168(2) 0.0237(12) Uani 1 1 d . . . . .
O5 O 1.7196(11) 0.9735(6) 0.2163(6) 0.034(3) Uiso 0.5 1 d . . P B 1
O5' O 1.7227(11) 0.9462(5) 0.2284(5) 0.032(3) Uiso 0.5 1 d . . P B 2
O6 O 0.9976(5) 1.0777(2) 0.2935(3) 0.0314(14) Uani 1 1 d . . . . .
O7 O 0.8712(5) 1.1221(2) 0.3561(2) 0.0244(12) Uani 1 1 d . . . . .
O8 O 0.9620(6) 1.3517(2) 0.1107(2) 0.0390(16) Uani 1 1 d . . . . .
O9 O 1.0636(5) 1.3876(2) 0.1947(2) 0.0282(13) Uani 1 1 d . . . . .
O10 O 0.6794(4) 1.1843(2) 0.4303(3) 0.0273(13) Uani 1 1 d . . . . .
O11 O 0.6376(4) 1.0876(2) 0.4027(3) 0.0280(13) Uani 1 1 d . . . . .
O12 O 0.0957(5) 1.0951(3) 0.4991(3) 0.0383(15) Uani 1 1 d . . . . .
O13 O 0.0424(5) 1.1787(2) 0.4458(3) 0.0337(14) Uani 1 1 d . . . . .
O14 O 0.9392(5) 0.9816(2) 0.2076(3) 0.0358(14) Uani 1 1 d . . . . .
H14C H 0.949297 1.019900 0.206691 0.043 Uiso 1 1 d R U . . .
H14D H 0.871382 0.986068 0.191051 0.043 Uiso 1 1 d R U . . .
O15 O 0.7281(5) 0.9779(2) 0.4601(3) 0.0386(15) Uani 1 1 d . . . . .
H15C H 0.748279 0.997806 0.493796 0.046 Uiso 1 1 d R U . . .
H15D H 0.770719 0.948338 0.472727 0.046 Uiso 1 1 d R U . . .
O16 O 0.8473(6) 1.2265(3) 0.5302(3) 0.0433(16) Uani 1 1 d . . . . .
H16C H 0.850118 1.260986 0.511711 0.052 Uiso 1 1 d R U . . .
H16D H 0.909158 1.234903 0.551752 0.052 Uiso 1 1 d R U . . .
O17 O 1.1561(4) 0.9010(2) 0.5143(2) 0.0190(11) Uani 1 1 d . . . . .
H17A H 1.219382 0.897656 0.494875 0.023 Uiso 1 1 d R U . . .
O18 O 0.9602(4) 0.99945(19) 0.4063(2) 0.0176(11) Uani 1 1 d . . . . .
H18E H 1.008982 1.028170 0.411662 0.021 Uiso 1 1 d R U . . .
C1 C 0.9760(8) 1.2918(4) 0.3777(4) 0.0345(10) Uani 1 1 d . U . . .
H1A H 1.043145 1.269216 0.385671 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9842(8) 1.3476(4) 0.3489(4) 0.0381(10) Uani 1 1 d . U . . .
H2B H 1.055836 1.362569 0.337335 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8852(8) 1.3813(4) 0.3372(4) 0.0389(11) Uani 1 1 d . U . . .
H3A H 0.889870 1.419077 0.317224 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7801(9) 1.3595(4) 0.3548(4) 0.0400(10) Uani 1 1 d . U . . .
C5 C 0.7782(9) 1.3015(4) 0.3824(4) 0.0390(10) Uani 1 1 d . U . . .
H5A H 0.706883 1.285121 0.392657 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6711(9) 1.3963(4) 0.3445(5) 0.0483(12) Uani 1 1 d . U . . .
H6A H 0.692271 1.438215 0.335800 0.058 Uiso 1 1 calc R U . . .
H6B H 0.629003 1.380860 0.306761 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6336(12) 1.4156(5) 0.4540(6) 0.0609(14) Uani 1 1 d . U . . .
C8 C 0.5397(11) 1.4133(5) 0.5042(6) 0.0730(18) Uani 1 1 d . U . C 1
H8A H 0.564481 1.388135 0.540547 0.088 Uiso 1 1 calc R U . C 1
H8B H 0.468113 1.396830 0.485641 0.088 Uiso 1 1 calc R U . C 1
C9 C 0.5230(12) 1.4806(5) 0.5256(6) 0.080(2) Uani 1 1 d . U . C 1
H9A H 0.470818 1.481567 0.561065 0.096 Uiso 1 1 calc R U . C 1
H9B H 0.597096 1.496761 0.540978 0.096 Uiso 1 1 calc R U . C 1
C10 C 1.3402(7) 0.9734(4) 0.3256(4) 0.0298(10) Uani 1 1 d . U . . .
C11 C 1.3753(7) 1.0136(4) 0.2753(4) 0.0308(10) Uani 1 1 d . U . . .
C12 C 1.2949(8) 1.0525(4) 0.2417(4) 0.0328(10) Uani 1 1 d . U . . .
H12A H 1.216647 1.051119 0.250631 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3336(8) 1.0921(4) 0.1960(4) 0.0369(12) Uani 1 1 d . U . . .
H13A H 1.280571 1.117036 0.173953 0.044 Uiso 1 1 calc R U . . .
C14 C 1.4502(8) 1.0958(4) 0.1819(4) 0.0393(12) Uani 1 1 d . U . . .
H14B H 1.474954 1.123519 0.151492 0.047 Uiso 1 1 calc R U . . .
C15 C 1.5274(8) 1.0585(4) 0.2129(4) 0.0356(10) Uani 1 1 d . U . . .
H15B H 1.605044 1.060512 0.202595 0.043 Uiso 1 1 calc R U . . .
C16 C 1.4938(8) 1.0168(4) 0.2602(4) 0.0317(10) Uani 1 1 d . U . . .
C17 C 1.5754(8) 0.9796(4) 0.2961(4) 0.0327(10) Uani 1 1 d . U . . .
C18 C 1.5409(8) 0.9428(4) 0.3432(4) 0.0332(11) Uani 1 1 d . U . . .
H18A H 1.594799 0.919293 0.366323 0.040 Uiso 1 1 calc R U . . .
C19 C 1.4240(7) 0.9399(4) 0.3573(4) 0.0314(11) Uani 1 1 d . U . . .
H19A H 1.401869 0.913853 0.389874 0.038 Uiso 1 1 calc R U . . .
C20 C 1.2170(7) 0.9672(3) 0.3445(4) 0.0277(12) Uani 1 1 d . U . . .
C21 C 1.7004(8) 0.9788(4) 0.2779(4) 0.0337(12) Uani 1 1 d . U . . .
C22 C 0.9521(8) 1.1800(3) 0.2704(4) 0.0307(10) Uani 1 1 d . U . . .
C23 C 0.8530(8) 1.2141(4) 0.2497(4) 0.0323(9) Uani 1 1 d . U . . .
C24 C 0.7380(8) 1.1953(4) 0.2603(4) 0.0337(10) Uani 1 1 d . U . . .
H24A H 0.725532 1.158728 0.281505 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6452(8) 1.2294(4) 0.2403(4) 0.0392(11) Uani 1 1 d . U . . .
H25A H 0.570531 1.215634 0.247395 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6615(8) 1.2856(4) 0.2087(4) 0.0383(11) Uani 1 1 d . U . . .
H26A H 0.598032 1.309831 0.197380 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7698(8) 1.3040(4) 0.1950(4) 0.0355(10) Uani 1 1 d . U . . .
H27A H 0.779427 1.340074 0.172367 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8706(8) 1.2690(4) 0.2148(4) 0.0336(9) Uani 1 1 d . U . . .
C29 C 0.9845(8) 1.2881(4) 0.2019(4) 0.0325(9) Uani 1 1 d . U . . .
C30 C 1.0765(8) 1.2530(3) 0.2220(4) 0.0326(10) Uani 1 1 d . U . . .
H30A H 1.151370 1.265724 0.213665 0.039 Uiso 1 1 calc R U . . .
C31 C 1.0599(8) 1.1975(3) 0.2554(4) 0.0308(10) Uani 1 1 d . U . . .
H31A H 1.123193 1.173134 0.267020 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9405(7) 1.1219(3) 0.3097(4) 0.0283(12) Uani 1 1 d . U . . .
C33 C 1.0052(8) 1.3476(4) 0.1671(4) 0.0312(12) Uani 1 1 d . U . . .
C34 C 0.4837(7) 1.1500(3) 0.4312(4) 0.0277(10) Uani 1 1 d . U . . .
C35 C 0.4047(7) 1.1217(3) 0.3899(4) 0.0286(10) Uani 1 1 d . U . . .
H35A H 0.431608 1.101400 0.354128 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2862(7) 1.1224(3) 0.3997(4) 0.0283(10) Uani 1 1 d . U . . .
H36A H 0.236446 1.103243 0.369990 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2408(7) 1.1504(4) 0.4518(4) 0.0277(10) Uani 1 1 d . U . . .
C38 C 0.3191(7) 1.1825(4) 0.4960(4) 0.0293(10) Uani 1 1 d . U . . .
C39 C 0.2761(8) 1.2122(4) 0.5498(4) 0.0332(10) Uani 1 1 d . U . . .
H39A H 0.197339 1.210207 0.557558 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3482(8) 1.2443(4) 0.5911(4) 0.0375(12) Uani 1 1 d . U . . .
H40A H 0.318273 1.264833 0.625899 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4679(8) 1.2460(4) 0.5805(4) 0.0363(12) Uani 1 1 d . U . . .
H41A H 0.516972 1.267707 0.608579 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5131(8) 1.2157(4) 0.5291(4) 0.0318(10) Uani 1 1 d . U . . .
H42A H 0.592464 1.216758 0.523007 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4396(7) 1.1832(3) 0.4855(4) 0.0291(10) Uani 1 1 d . U . . .
C44 C 0.6096(7) 1.1411(3) 0.4196(4) 0.0263(12) Uani 1 1 d . U . . .
C45 C 0.1167(7) 1.1421(3) 0.4663(4) 0.0261(12) Uani 1 1 d . U . . .
O19 O 0.3688(12) 1.3752(6) 0.3582(6) 0.158(5) Uiso 1 1 d D . . . .
H19B H 0.336389 1.396938 0.330957 0.237 Uiso 1 1 calc R U . . .
C46 C 0.3163(17) 1.3177(6) 0.3578(9) 0.192(7) Uiso 1 1 d D U . . .
H46A H 0.233236 1.321735 0.350658 0.230 Uiso 1 1 calc R U . . .
H46B H 0.330922 1.297587 0.398843 0.230 Uiso 1 1 calc R U . . .
C47 C 0.3652(15) 1.2824(7) 0.3065(7) 0.129(4) Uiso 1 1 d D U . . .
H47A H 0.330506 1.242592 0.305259 0.194 Uiso 1 1 calc R U . . .
H47B H 0.350042 1.302559 0.266138 0.194 Uiso 1 1 calc R U . . .
H47C H 0.447336 1.278509 0.314131 0.194 Uiso 1 1 calc R U . . .
O20 O 0.500000 1.000000 0.500000 0.081(4) Uani 1 2 d S . P . .
H20A H 0.477520 0.970240 0.522550 0.122 Uiso 1 1 d R U . . .
O21 O 0.828(2) 1.3357(13) 0.5573(14) 0.181(11) Uiso 0.5 1 d . . P . .
H21A H 0.827756 1.357114 0.523275 0.218 Uiso 0.5 1 d R U P . .
H21B H 0.854566 1.356054 0.589305 0.218 Uiso 0.5 1 d R U P . .
O22 O 0.993(3) 1.0772(15) 0.1353(16) 0.204(13) Uiso 0.5 1 d . . P D 1
O23 O 0.830(5) 1.577(3) 0.482(3) 0.39(3) Uiso 0.5 1 d . . P E 2
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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O3 Co1 O14 92.6(2) . . ?
O3 Co1 O18 96.83(19) . . ?
O14 Co1 O18 167.6(2) . . ?
O3 Co1 O9 90.3(2) . 2_745 ?
O14 Co1 O9 87.8(2) . 2_745 ?
O18 Co1 O9 100.07(19) . 2_745 ?
O3 Co1 O6 86.4(2) . . ?
O14 Co1 O6 84.7(2) . . ?
O18 Co1 O6 88.00(19) . . ?
O9 Co1 O6 171.6(2) 2_745 . ?
O3 Co1 O4 177.03(19) . 1_455 ?
O14 Co1 O4 90.3(2) . 1_455 ?
O18 Co1 O4 80.22(18) . 1_455 ?
O9 Co1 O4 90.0(2) 2_745 1_455 ?
O6 Co1 O4 93.7(2) . 1_455 ?
O11 Co2 O15 87.7(2) . . ?
O11 Co2 O17 88.2(2) . 3_776 ?
O15 Co2 O17 92.1(2) . 3_776 ?
O11 Co2 O4 98.4(2) . 1_455 ?
O15 Co2 O4 94.6(2) . 1_455 ?
O17 Co2 O4 170.7(2) 3_776 1_455 ?
O11 Co2 O7 91.1(2) . . ?
O15 Co2 O7 173.6(2) . . ?
O17 Co2 O7 81.62(18) 3_776 . ?
O4 Co2 O7 91.72(19) 1_455 . ?
O11 Co2 O18 177.46(19) . . ?
O15 Co2 O18 90.0(2) . . ?
O17 Co2 O18 92.95(19) 3_776 . ?
O4 Co2 O18 80.72(19) 1_455 . ?
O7 Co2 O18 91.29(19) . . ?
O10 Co3 O17 87.1(2) . 3_776 ?
O10 Co3 N1 92.3(2) . . ?
O17 Co3 N1 178.4(2) 3_776 . ?
O10 Co3 O13 177.6(2) . 1_655 ?
O17 Co3 O13 91.85(19) 3_776 1_655 ?
N1 Co3 O13 88.9(2) . 1_655 ?
O10 Co3 O16 88.6(2) . . ?
O17 Co3 O16 88.5(2) 3_776 . ?
N1 Co3 O16 90.0(2) . . ?
O13 Co3 O16 93.5(2) 1_655 . ?
O10 Co3 O7 91.5(2) . . ?
O17 Co3 O7 80.46(17) 3_776 . ?
N1 Co3 O7 101.1(2) . . ?
O13 Co3 O7 86.2(2) 1_655 . ?
O16 Co3 O7 168.9(2) . . ?
O17 Co4 O18 144.06(19) . . ?
O17 Co4 O8 100.9(2) . 2_745 ?
O18 Co4 O8 114.0(2) . 2_745 ?
O17 Co4 O12 91.8(2) . 3_676 ?
O18 Co4 O12 92.2(2) . 3_676 ?
O8 Co4 O12 96.9(3) 2_745 3_676 ?
O17 Co4 O2 81.5(2) . . ?
O18 Co4 O2 88.8(2) . . ?
O8 Co4 O2 92.1(2) 2_745 . ?
O12 Co4 O2 169.7(2) 3_676 . ?
C5 N1 C1 118.0(7) . . ?
C5 N1 Co3 119.8(6) . . ?
C1 N1 Co3 122.2(5) . . ?
C7 N2 C6 120.6(11) . . ?
C7 N2 H2A 119.7 . . ?
C6 N2 H2A 119.7 . . ?
C20 O2 Co4 128.3(5) . . ?
C20 O3 Co1 131.8(5) . . ?
C21 O4 Co2 139.9(5) . 1_655 ?
C21 O4 Co1 125.3(5) . 1_655 ?
Co2 O4 Co1 94.75(19) 1_655 1_655 ?
C32 O6 Co1 129.0(5) . . ?
C32 O7 Co2 128.4(5) . . ?
C32 O7 Co3 131.0(5) . . ?
Co2 O7 Co3 94.2(2) . . ?
C33 O8 Co4 126.7(5) . 2_755 ?
C33 O9 Co1 128.4(5) . 2_755 ?
C44 O10 Co3 129.6(5) . . ?
C44 O11 Co2 129.9(5) . . ?
C45 O12 Co4 131.2(5) . 3_676 ?
C45 O13 Co3 136.9(5) . 1_455 ?
Co1 O14 H14C 89.8 . . ?
Co1 O14 H14D 119.3 . . ?
H14C O14 H14D 90.0 . . ?
Co2 O15 H15C 89.5 . . ?
Co2 O15 H15D 119.4 . . ?
H15C O15 H15D 90.0 . . ?
Co3 O16 H16C 89.6 . . ?
Co3 O16 H16D 119.1 . . ?
H16C O16 H16D 90.0 . . ?
Co4 O17 Co3 121.5(2) . 3_776 ?
Co4 O17 Co2 124.3(2) . 3_776 ?
Co3 O17 Co2 97.84(18) 3_776 3_776 ?
Co4 O17 H17A 103.5 . . ?
Co3 O17 H17A 103.4 3_776 . ?
Co2 O17 H17A 103.5 3_776 . ?
Co4 O18 Co1 103.7(2) . . ?
Co4 O18 Co2 142.6(2) . . ?
Co1 O18 Co2 96.02(18) . . ?
Co4 O18 H18E 103.0 . . ?
Co1 O18 H18E 103.0 . . ?
Co2 O18 H18E 103.0 . . ?
N1 C1 C2 121.8(8) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 117.1(9) . . ?
C3 C4 C6 121.4(8) . . ?
C5 C4 C6 121.5(9) . . ?
N1 C5 C4 123.4(9) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 114.3(8) . . ?
N2 C6 H6A 108.7 . . ?
C4 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1' C7 N2 130.2(18) . . ?
N2 C7 O1 115.9(14) . . ?
N2 C7 C8 113.2(12) . . ?
O1 C7 C8 129.3(14) . . ?
C7 C8 C9 105.1(10) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C9 C8 113.3(14) 3_686 . ?
C9 C9 H9A 108.9 3_686 . ?
C8 C9 H9A 108.9 . . ?
C9 C9 H9B 108.9 3_686 . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C19 C10 C11 117.9(8) . . ?
C19 C10 C20 119.3(7) . . ?
C11 C10 C20 122.9(7) . . ?
C16 C11 C12 118.5(7) . . ?
C16 C11 C10 119.5(8) . . ?
C12 C11 C10 122.0(8) . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 121.6(9) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14B 120.3 . . ?
C13 C14 H14B 120.3 . . ?
C14 C15 C16 122.1(9) . . ?
C14 C15 H15B 119.0 . . ?
C16 C15 H15B 119.0 . . ?
C15 C16 C11 118.8(8) . . ?
C15 C16 C17 122.8(8) . . ?
C11 C16 C17 118.4(8) . . ?
C18 C17 C16 121.1(8) . . ?
C18 C17 C21 119.2(8) . . ?
C16 C17 C21 119.5(7) . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C10 C19 C18 123.3(8) . . ?
C10 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
O3 C20 O2 123.7(8) . . ?
O3 C20 C10 118.8(7) . . ?
O2 C20 C10 117.5(7) . . ?
O4 C21 O5' 122.0(9) . . ?
O4 C21 O5 121.0(9) . . ?
O4 C21 C17 120.5(7) . . ?
O5' C21 C17 115.5(9) . . ?
O5 C21 C17 116.3(9) . . ?
C31 C22 C23 121.3(7) . . ?
C31 C22 C32 117.5(7) . . ?
C23 C22 C32 121.2(8) . . ?
C24 C23 C22 123.3(7) . . ?
C24 C23 C28 118.5(8) . . ?
C22 C23 C28 118.2(8) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 120.3(9) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 121.5(8) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C29 C28 C23 119.8(8) . . ?
C29 C28 C27 122.2(7) . . ?
C23 C28 C27 117.9(8) . . ?
C30 C29 C28 119.5(7) . . ?
C30 C29 C33 119.9(8) . . ?
C28 C29 C33 120.6(7) . . ?
C29 C30 C31 121.1(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C22 C31 C30 119.9(8) . . ?
C22 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
O6 C32 O7 124.7(7) . . ?
O6 C32 C22 117.1(8) . . ?
O7 C32 C22 118.2(7) . . ?
O9 C33 O8 125.0(7) . . ?
O9 C33 C29 118.8(7) . . ?
O8 C33 C29 116.2(7) . . ?
C35 C34 C43 117.9(7) . . ?
C35 C34 C44 117.8(7) . . ?
C43 C34 C44 124.2(7) . . ?
C34 C35 C36 122.4(8) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C37 C36 C35 122.0(7) . . ?
C37 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
C36 C37 C38 118.3(8) . . ?
C36 C37 C45 120.4(7) . . ?
C38 C37 C45 120.9(7) . . ?
C39 C38 C43 119.8(7) . . ?
C39 C38 C37 120.2(8) . . ?
C43 C38 C37 120.0(7) . . ?
C40 C39 C38 121.0(8) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 119.6(8) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C42 C41 C40 120.6(8) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.5(8) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C38 118.4(7) . . ?
C42 C43 C34 122.3(8) . . ?
C38 C43 C34 119.3(7) . . ?
O10 C44 O11 125.2(7) . . ?
O10 C44 C34 119.5(7) . . ?
O11 C44 C34 115.1(7) . . ?
O13 C45 O12 124.7(8) . . ?
O13 C45 C37 120.8(7) . . ?
O12 C45 C37 114.5(7) . . ?
C46 O19 H19B 109.5 . . ?
O19 C46 C47 107.8(13) . . ?
O19 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O19 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H20A O20 H20A 180.0 . 3_676 ?
H21A O21 H21B 110.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.054(5) . ?
Co1 O14 2.063(5) . ?
Co1 O18 2.110(5) . ?
Co1 O9 2.112(5) 2_745 ?
Co1 O6 2.138(5) . ?
Co1 O4 2.166(5) 1_455 ?
Co2 O11 2.062(5) . ?
Co2 O15 2.077(5) . ?
Co2 O17 2.108(4) 3_776 ?
Co2 O4 2.120(5) 1_455 ?
Co2 O7 2.133(5) . ?
Co2 O18 2.134(5) . ?
Co3 O10 2.083(5) . ?
Co3 O17 2.096(5) 3_776 ?
Co3 N1 2.098(6) . ?
Co3 O13 2.112(6) 1_655 ?
Co3 O16 2.126(6) . ?
Co3 O7 2.194(5) . ?
Co4 O17 1.982(5) . ?
Co4 O18 2.017(4) . ?
Co4 O8 2.021(5) 2_745 ?
Co4 O12 2.074(6) 3_676 ?
Co4 O2 2.131(6) . ?
N1 C5 1.331(10) . ?
N1 C1 1.353(10) . ?
N2 C7 1.324(14) . ?
N2 C6 1.405(13) . ?
N2 H2A 0.8600 . ?
O1 C7 1.39(3) . ?
O1' C7 1.12(3) . ?
O2 C20 1.263(9) . ?
O3 C20 1.250(9) . ?
O4 C21 1.255(9) . ?
O5 C21 1.312(14) . ?
O5' C21 1.286(14) . ?
O6 C32 1.227(9) . ?
O7 C32 1.276(9) . ?
O8 C33 1.261(9) . ?
O9 C33 1.236(9) . ?
O10 C44 1.259(9) . ?
O11 C44 1.270(9) . ?
O12 C45 1.265(9) . ?
O13 C45 1.240(9) . ?
O14 H14C 0.8498 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8505 . ?
O15 H15D 0.8498 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8501 . ?
O17 H17A 0.8502 . ?
O18 H18E 0.8501 . ?
C1 C2 1.367(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(12) . ?
C2 H2B 0.9300 . ?
C3 C4 1.366(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.396(11) . ?
C4 C6 1.504(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.533(16) . ?
C8 C9 1.557(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.45(2) 3_686 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C19 1.366(11) . ?
C10 C11 1.437(11) . ?
C10 C20 1.495(11) . ?
C11 C16 1.418(12) . ?
C11 C12 1.426(11) . ?
C12 C13 1.374(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.390(12) . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(12) . ?
C14 H14B 0.9300 . ?
C15 C16 1.407(11) . ?
C15 H15B 0.9300 . ?
C16 C17 1.436(11) . ?
C17 C18 1.341(11) . ?
C17 C21 1.505(12) . ?
C18 C19 1.393(12) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C22 C31 1.349(12) . ?
C22 C23 1.421(11) . ?
C22 C32 1.524(10) . ?
C23 C24 1.416(12) . ?
C23 C28 1.423(11) . ?
C24 C25 1.360(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.412(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.354(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.442(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.416(12) . ?
C29 C30 1.366(11) . ?
C29 C33 1.516(11) . ?
C30 C31 1.420(10) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C34 C35 1.379(10) . ?
C34 C43 1.450(11) . ?
C34 C44 1.495(11) . ?
C35 C36 1.390(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.365(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.450(10) . ?
C37 C45 1.486(11) . ?
C38 C39 1.401(11) . ?
C38 C43 1.417(11) . ?
C39 C40 1.369(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.408(12) . ?
C40 H40A 0.9300 . ?
C41 C42 1.377(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.414(10) . ?
C42 H42A 0.9300 . ?
O19 C46 1.4001(11) . ?
O19 H19B 0.8200 . ?
C46 C47 1.4497(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O20 H20A 0.8500 . ?
O20 H20A 0.8500 3_676 ?
O21 H21A 0.8499 . ?
O21 H21B 0.8501 . ?
