#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509760.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509760
loop_
_publ_author_name
'Wang, Hailong'
'Zhang, Daopeng'
'Sun, Daofeng'
'Chen, Yuting'
'Zhang, Li-Fang'
'Tian, Laijin'
'Jiang, Jianzhuang'
'Ni, Zhong-Hai'
_publ_section_title
;
 Co(II) Metal−Organic Frameworks (MOFs) Assembled from Asymmetric
 Semirigid Multicarboxylate Ligands: Synthesis, Crystal Structures, and
 Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5273
_journal_paper_doi               10.1021/cg900788h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C50 H41 Co3 N4 O19.5'
_chemical_formula_weight         1186.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.9970(10)
_cell_angle_beta                 94.8720(10)
_cell_angle_gamma                107.6900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7510(6)
_cell_length_b                   12.8281(7)
_cell_length_c                   19.6230(14)
_cell_measurement_reflns_used    6416
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.34
_cell_volume                     2436.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            voilet
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+2.0801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                7252
_reflns_number_total             8501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900788hsup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C50 H41 Co3 N4 O19.50'
_cod_database_code               4509760
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3544(4) 0.2588(3) 0.5786(2) 0.0321(9) Uani 1 1 d .
C2 C 0.1312(5) 0.3321(4) 0.5300(2) 0.0441(11) Uani 1 1 d .
C3 C 0.3363(4) 0.3686(3) 0.6208(2) 0.0288(8) Uani 1 1 d .
C4 C 0.2412(4) 0.4086(4) 0.5937(2) 0.0363(9) Uani 1 1 d .
C5 C 0.2408(5) 0.5174(4) 0.6309(2) 0.0451(11) Uani 1 1 d .
H5 H 0.1794 0.5454 0.6127 0.054 Uiso 1 1 calc R
C6 C 0.3299(4) 0.5857(4) 0.6948(2) 0.0406(10) Uani 1 1 d .
H6 H 0.3288 0.6586 0.7190 0.049 Uiso 1 1 calc R
C7 C 0.4202(4) 0.5431(3) 0.72139(19) 0.0293(8) Uani 1 1 d .
C8 C 0.4239(4) 0.4361(3) 0.68512(19) 0.0288(8) Uani 1 1 d .
H8 H 0.4855 0.4088 0.7038 0.035 Uiso 1 1 calc R
C9 C 0.6316(4) 0.6167(3) 0.7967(2) 0.0304(8) Uani 1 1 d .
C10 C 0.7089(5) 0.6460(4) 0.7497(2) 0.0498(12) Uani 1 1 d .
H10 H 0.6697 0.6597 0.7105 0.060 Uiso 1 1 calc RD
C11 C 0.8379(5) 0.6571(5) 0.7549(3) 0.0624(15) Uani 1 1 d .
H11 H 0.8859 0.6771 0.7204 0.075 Uiso 1 1 calc R
C12 C 0.8964(5) 0.6377(5) 0.8129(3) 0.0604(14) Uani 1 1 d .
H12 H 0.9862 0.6465 0.8191 0.072 Uiso 1 1 calc R
C13 C 0.8215(4) 0.6051(4) 0.8622(3) 0.0438(10) Uani 1 1 d .
H13 H 0.8611 0.5896 0.9004 0.053 Uiso 1 1 calc R
C14 C 0.6880(4) 0.5950(3) 0.8558(2) 0.0280(8) Uani 1 1 d .
C15 C 0.6139(3) 0.5626(3) 0.91274(19) 0.0276(8) Uani 1 1 d .
C16 C 0.1629(4) -0.2096(4) 0.6412(2) 0.0347(9) Uani 1 1 d .
C17 C 0.4492(4) -0.0602(3) 0.66341(19) 0.0289(8) Uani 1 1 d .
C18 C 0.2461(4) -0.1464(3) 0.7146(2) 0.0312(8) Uani 1 1 d .
C19 C 0.3804(4) -0.0862(3) 0.72387(19) 0.0271(8) Uani 1 1 d .
C20 C 0.4600(4) -0.0434(3) 0.7925(2) 0.0310(8) Uani 1 1 d .
H20 H 0.5504 -0.0035 0.7986 0.037 Uiso 1 1 calc R
C21 C 0.4047(4) -0.0604(3) 0.8510(2) 0.0303(8) Uani 1 1 d .
C22 C 0.2696(4) -0.1177(4) 0.8426(2) 0.0451(11) Uani 1 1 d .
H22 H 0.2318 -0.1278 0.8823 0.054 Uiso 1 1 calc R
C23 C 0.1925(4) -0.1593(4) 0.7757(2) 0.0444(11) Uani 1 1 d .
H23 H 0.1018 -0.1973 0.7704 0.053 Uiso 1 1 calc R
C24 C 0.6129(4) -0.0063(3) 0.92726(19) 0.0295(8) Uani 1 1 d .
C25 C 0.6506(4) -0.1019(4) 0.9136(2) 0.0392(9) Uani 1 1 d .
H25 H 0.5870 -0.1754 0.8986 0.047 Uiso 1 1 calc R
C26 C 0.7843(5) -0.0873(4) 0.9225(3) 0.0474(11) Uani 1 1 d .
H26 H 0.8112 -0.1515 0.9130 0.057 Uiso 1 1 calc R
C27 C 0.8777(4) 0.0215(4) 0.9453(2) 0.0454(11) Uani 1 1 d .
H27 H 0.9676 0.0310 0.9522 0.054 Uiso 1 1 calc R
C28 C 0.8379(4) 0.1174(4) 0.9581(2) 0.0397(10) Uani 1 1 d .
H28 H 0.9016 0.1908 0.9724 0.048 Uiso 1 1 calc R
C29 C 0.7046(4) 0.1048(3) 0.9498(2) 0.0300(8) Uani 1 1 d .
C30 C 0.6616(4) 0.2084(3) 0.9639(2) 0.0327(9) Uani 1 1 d .
C31 C 0.0632(4) -0.0029(4) 0.3797(2) 0.0451(11) Uani 1 1 d .
H31 H 0.0635 0.0054 0.4283 0.054 Uiso 1 1 calc R
C32 C -0.0550(4) -0.0661(4) 0.3316(2) 0.0455(11) Uani 1 1 d .
H32 H -0.1308 -0.1001 0.3480 0.055 Uiso 1 1 calc R
C33 C -0.0607(4) -0.0788(4) 0.2587(2) 0.0359(9) Uani 1 1 d .
C34 C 0.0562(5) -0.0230(6) 0.2399(2) 0.0638(16) Uani 1 1 d .
H34 H 0.0580 -0.0268 0.1920 0.077 Uiso 1 1 calc R
C35 C 0.1702(5) 0.0381(5) 0.2911(2) 0.0587(15) Uani 1 1 d .
H35 H 0.2468 0.0752 0.2764 0.070 Uiso 1 1 calc R
C36 C -0.4044(5) -0.2810(5) 0.1630(3) 0.0674(17) Uani 1 1 d .
H36 H -0.4787 -0.3279 0.1746 0.081 Uiso 1 1 calc R
C37 C -0.2959(5) -0.2175(6) 0.2169(3) 0.076(2) Uani 1 1 d .
H37 H -0.2989 -0.2222 0.2632 0.091 Uiso 1 1 calc R
C38 C -0.1830(4) -0.1470(4) 0.2034(2) 0.0354(9) Uani 1 1 d .
C39 C -0.1929(6) -0.1441(6) 0.1344(3) 0.081(2) Uani 1 1 d .
H39 H -0.1206 -0.0976 0.1211 0.097 Uiso 1 1 calc R
C40 C -0.3056(5) -0.2073(6) 0.0843(3) 0.080(2) Uani 1 1 d .
H40 H -0.3083 -0.1980 0.0388 0.096 Uiso 1 1 calc R
C41 C 0.6660(4) 0.2306(4) 0.7218(2) 0.0415(10) Uani 1 1 d .
H41 H 0.5816 0.2062 0.7327 0.050 Uiso 1 1 calc R
C42 C 0.7715(4) 0.2942(4) 0.7774(2) 0.0478(12) Uani 1 1 d .
H42 H 0.7578 0.3127 0.8248 0.057 Uiso 1 1 calc R
C43 C 0.8989(4) 0.3309(4) 0.7628(2) 0.0357(9) Uani 1 1 d .
C44 C 0.9117(4) 0.3020(4) 0.6910(2) 0.0443(11) Uani 1 1 d .
H44 H 0.9948 0.3258 0.6784 0.053 Uiso 1 1 calc R
C45 C 0.8011(4) 0.2381(4) 0.6386(2) 0.0433(11) Uani 1 1 d .
H45 H 0.8119 0.2188 0.5907 0.052 Uiso 1 1 calc R
C46 C 1.2398(5) 0.5288(5) 0.8622(2) 0.0574(14) Uani 1 1 d .
H46 H 1.3152 0.5758 0.8516 0.069 Uiso 1 1 calc R
C47 C 1.1317(5) 0.4677(6) 0.8078(3) 0.0644(17) Uani 1 1 d .
H47 H 1.1359 0.4731 0.7617 0.077 Uiso 1 1 calc R
C48 C 1.0170(4) 0.3985(4) 0.8210(2) 0.0376(9) Uani 1 1 d .
C49 C 1.0157(4) 0.3996(4) 0.8913(2) 0.0508(13) Uani 1 1 d .
H49 H 0.9391 0.3582 0.9040 0.061 Uiso 1 1 calc R
C50 C 1.1287(4) 0.4628(5) 0.9424(2) 0.0528(13) Uani 1 1 d .
H50 H 1.1255 0.4625 0.9895 0.063 Uiso 1 1 calc R
N1 N 0.1760(3) 0.0466(3) 0.36056(17) 0.0366(8) Uani 1 1 d .
N2 N -0.4104(3) -0.2801(3) 0.09569(17) 0.0346(8) Uani 1 1 d .
N3 N 0.6789(3) 0.2023(3) 0.65262(17) 0.0317(7) Uani 1 1 d .
N4 N 1.2427(3) 0.5243(3) 0.92898(17) 0.0340(7) Uani 1 1 d .
O3 O 0.0454(4) 0.2526(4) 0.5379(2) 0.0764(12) Uani 1 1 d .
O4 O 0.1340(4) 0.3598(3) 0.4734(2) 0.0743(12) Uani 1 1 d D
H4 H 0.2078 0.3887 0.4628 0.111 Uiso 1 1 d RD
O1 O 0.3057(4) 0.2211(3) 0.51269(16) 0.0613(11) Uani 1 1 d .
O2 O 0.4188(3) 0.2149(2) 0.61073(14) 0.0350(6) Uani 1 1 d .
O5 O 0.4996(3) 0.6096(2) 0.78850(13) 0.0344(6) Uani 1 1 d .
O6 O 0.5291(3) 0.6076(3) 0.93177(14) 0.0391(7) Uani 1 1 d .
O7 O 0.6462(3) 0.4932(3) 0.93793(17) 0.0435(7) Uani 1 1 d .
O8 O 0.4139(3) 0.0006(2) 0.63106(14) 0.0342(6) Uani 1 1 d .
O9 O 0.5419(3) -0.0997(3) 0.65281(15) 0.0431(7) Uani 1 1 d .
O10 O 0.2127(3) -0.2347(3) 0.58824(15) 0.0444(7) Uani 1 1 d .
O11 O 0.0355(3) -0.2386(3) 0.63933(17) 0.0569(9) Uani 1 1 d .
O12 O 0.4767(3) -0.0212(2) 0.91963(14) 0.0355(6) Uani 1 1 d .
O13 O 0.7077(3) 0.2817(3) 0.93362(16) 0.0424(7) Uani 1 1 d .
O14 O 0.5827(3) 0.2214(3) 1.00586(17) 0.0443(7) Uani 1 1 d .
O15 O 0.5875(3) 0.2149(2) 0.49955(15) 0.0382(7) Uani 1 1 d D
H15A H 0.6170 0.2178 0.4612 0.057 Uiso 1 1 d RD
H15B H 0.6052 0.2819 0.5289 0.057 Uiso 1 1 d RD
O16 O 0.6188(2) -0.0074(2) 0.52567(12) 0.0255(5) Uani 1 1 d .
H16B H 0.6715 -0.0088 0.4958 0.038 Uiso 1 1 d R
O17 O 0.8405(3) 0.0579(3) 0.47145(17) 0.0500(8) Uani 1 1 d D
H17A H 0.9062 0.1206 0.4855 0.075 Uiso 1 1 d RD
H17B H 0.7948 0.0547 0.4323 0.075 Uiso 1 1 d RD
O18 O 0.3895(6) 0.2920(5) 0.4105(3) 0.1142(18) Uani 1 1 d DU
H18A H 0.3377 0.3164 0.4360 0.171 Uiso 1 1 d RD
H18B H 0.4117 0.3348 0.3841 0.171 Uiso 1 1 d RD
O19 O 0.6579(11) 0.4483(9) 0.5589(6) 0.228(4) Uani 1 1 d DU
H19A H 0.7229 0.4367 0.5748 0.341 Uiso 1 1 d RD
H19B H 0.6479 0.4402 0.5094 0.341 Uiso 1 1 d RD
O20 O 0.1063(15) 0.5533(13) 0.4492(8) 0.153(5) Uani 0.50 1 d PDU
H20A H 0.0941 0.4886 0.4101 0.229 Uiso 0.50 1 d PRD
H20B H 0.0282 0.5453 0.4593 0.229 Uiso 0.50 1 d PRD
Co1 Co 0.36544(5) 0.12791(5) 0.43032(3) 0.03113(16) Uani 1 1 d .
Co2 Co 0.51646(5) 0.10047(4) 0.56906(2) 0.02369(15) Uani 1 1 d .
Co3 Co 0.58371(5) 0.37734(4) 0.98953(3) 0.02533(15) Uani 1 1 d .
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
O2 C1 O1 125.6(4) . .
O2 C1 C3 118.4(3) . .
O1 C1 C3 116.0(3) . .
O3 C2 O4 125.0(4) . .
O3 C2 C4 118.2(4) . .
O4 C2 C4 116.8(4) . .
C8 C3 C4 119.7(3) . .
C8 C3 C1 118.5(3) . .
C4 C3 C1 121.5(3) . .
C5 C4 C3 118.6(3) . .
C5 C4 C2 119.2(4) . .
C3 C4 C2 121.9(4) . .
C4 C5 C6 121.5(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 118.7(4) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C8 C7 C6 120.9(3) . .
C8 C7 O5 122.0(3) . .
C6 C7 O5 116.9(3) . .
C7 C8 C3 120.4(3) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
C10 C9 O5 121.9(4) . .
C10 C9 C14 118.4(4) . .
O5 C9 C14 119.7(3) . .
C11 C10 C9 125.4(4) . .
C11 C10 H10 117.3 . .
C9 C10 H10 117.3 . .
C10 C11 C12 117.6(4) . .
C10 C11 H11 121.2 . .
C12 C11 H11 121.2 . .
C11 C12 C13 119.7(5) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 121.5(4) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C9 117.4(4) . .
C13 C14 C15 118.5(3) . .
C9 C14 C15 124.1(3) . .
O6 C15 O7 125.8(4) . .
O6 C15 C14 118.8(3) . .
O7 C15 C14 115.4(3) . .
O10 C16 O11 123.6(4) . .
O10 C16 C18 121.5(4) . .
O11 C16 C18 114.8(4) . .
O8 C17 O9 126.4(4) . .
O8 C17 C19 118.8(3) . .
O9 C17 C19 114.8(3) . .
C19 C18 C23 118.3(3) . .
C19 C18 C16 121.4(3) . .
C23 C18 C16 119.9(4) . .
C18 C19 C20 120.1(3) . .
C18 C19 C17 123.7(3) . .
C20 C19 C17 116.2(3) . .
C21 C20 C19 120.1(3) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
O12 C21 C20 123.2(3) . .
O12 C21 C22 116.6(3) . .
C20 C21 C22 120.2(3) . .
C23 C22 C21 119.5(4) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C18 121.8(4) . .
C22 C23 H23 119.1 . .
C18 C23 H23 119.1 . .
C25 C24 C29 122.2(4) . .
C25 C24 O12 118.9(3) . .
C29 C24 O12 118.9(3) . .
C24 C25 C26 119.1(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 120.2(4) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 120.0(4) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.7(4) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C24 117.8(4) . .
C28 C29 C30 120.7(4) . .
C24 C29 C30 121.4(3) . .
O14 C30 O13 120.9(4) . .
O14 C30 C29 120.4(4) . .
O13 C30 C29 118.7(4) . .
O14 C30 Co3 57.6(2) . .
O13 C30 Co3 63.3(2) . .
C29 C30 Co3 178.0(3) . .
N1 C31 C32 123.8(4) . .
N1 C31 H31 118.1 . .
C32 C31 H31 118.1 . .
C31 C32 C33 120.1(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 115.5(4) . .
C34 C33 C38 121.1(4) . .
C32 C33 C38 123.4(4) . .
C35 C34 C33 121.0(4) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
N1 C35 C34 123.1(4) . .
N1 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
N2 C36 C37 124.3(5) . .
N2 C36 H36 117.9 . .
C37 C36 H36 117.9 . .
C38 C37 C36 120.8(4) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C39 C38 C37 114.0(4) . .
C39 C38 C33 122.5(4) . .
C37 C38 C33 123.5(4) . .
C38 C39 C40 121.8(5) . .
C38 C39 H39 119.1 . .
C40 C39 H39 119.1 . .
N2 C40 C39 124.4(4) . .
N2 C40 H40 117.8 . .
C39 C40 H40 117.8 . .
N3 C41 C42 123.0(4) . .
N3 C41 H41 118.5 . .
C42 C41 H41 118.5 . .
C41 C42 C43 119.8(4) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 117.0(4) . .
C44 C43 C48 120.9(4) . .
C42 C43 C48 122.1(4) . .
C45 C44 C43 119.6(4) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
N3 C45 C44 123.4(4) . .
N3 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
N4 C46 C47 123.6(4) . .
N4 C46 H46 118.2 . .
C47 C46 H46 118.2 . .
C46 C47 C48 120.5(4) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C49 116.4(4) . .
C47 C48 C43 121.4(4) . .
C49 C48 C43 122.1(4) . .
C50 C49 C48 119.3(4) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
N4 C50 C49 124.4(4) . .
N4 C50 H50 117.8 . .
C49 C50 H50 117.8 . .
C31 N1 C35 116.4(4) . .
C31 N1 Co1 125.3(3) . .
C35 N1 Co1 118.2(3) . .
C40 N2 C36 114.5(4) . .
C40 N2 Co3 120.8(3) . 2_556
C36 N2 Co3 124.5(3) . 2_556
C45 N3 C41 117.2(3) . .
C45 N3 Co2 120.7(3) . .
C41 N3 Co2 122.1(3) . .
C46 N4 C50 115.6(4) . .
C46 N4 Co3 121.0(3) . 2_767
C50 N4 Co3 123.2(3) . 2_767
C2 O4 H4 118.8 . .
C1 O1 Co1 129.3(3) . .
C1 O2 Co2 129.3(2) . .
C9 O5 C7 116.8(3) . .
C15 O6 Co3 139.7(3) . 2_667
C15 O7 Co3 143.5(3) . .
C17 O8 Co2 130.7(2) . .
C17 O9 Co1 132.5(2) . 2_656
C21 O12 C24 117.6(3) . .
C30 O13 Co3 86.7(2) . .
C30 O14 Co3 92.5(2) . .
Co2 O15 Co1 86.41(9) . .
Co2 O15 H15A 144.8 . .
Co1 O15 H15A 89.3 . .
Co2 O15 H15B 102.4 . .
Co1 O15 H15B 115.3 . .
H15A O15 H15B 111.0 . .
Co1 O16 Co2 103.99(11) 2_656 2_656
Co1 O16 Co2 119.96(12) 2_656 .
Co2 O16 Co2 96.77(10) 2_656 .
Co1 O16 H16B 103.3 2_656 .
Co2 O16 H16B 80.2 2_656 .
Co2 O16 H16B 135.8 . .
H17A O17 H17B 108.5 . .
Co1 O18 H18A 101.3 . .
Co1 O18 H18B 149.2 . .
H18A O18 H18B 107.4 . .
H19A O19 H19B 114.5 . .
H20A O20 H20B 104.6 . .
O9 Co1 O1 156.76(16) 2_656 .
O9 Co1 O16 102.30(12) 2_656 2_656
O1 Co1 O16 97.09(13) . 2_656
O9 Co1 N1 91.33(13) 2_656 .
O1 Co1 N1 96.62(13) . .
O16 Co1 N1 103.26(12) 2_656 .
O9 Co1 O18 83.45(19) 2_656 .
O1 Co1 O18 74.5(2) . .
O16 Co1 O18 163.47(16) 2_656 .
N1 Co1 O18 91.97(17) . .
O9 Co1 O15 83.56(11) 2_656 .
O1 Co1 O15 88.24(12) . .
O16 Co1 O15 77.63(10) 2_656 .
N1 Co1 O15 174.88(11) . .
O18 Co1 O15 87.77(16) . .
O16 Co2 O16 83.23(10) 2_656 .
O16 Co2 O2 96.97(10) 2_656 .
O16 Co2 O2 177.27(11) . .
O16 Co2 N3 169.33(12) 2_656 .
O16 Co2 N3 91.06(11) . .
O2 Co2 N3 88.30(12) . .
O16 Co2 O8 94.87(10) 2_656 .
O16 Co2 O8 97.04(10) . .
O2 Co2 O8 85.66(11) . .
N3 Co2 O8 94.77(12) . .
O16 Co2 O15 79.55(10) 2_656 .
O16 Co2 O15 92.34(10) . .
O2 Co2 O15 85.03(11) . .
N3 Co2 O15 91.73(12) . .
O8 Co2 O15 168.48(11) . .
O7 Co3 O6 124.99(13) . 2_667
O7 Co3 O14 148.35(13) . .
O6 Co3 O14 86.63(12) 2_667 .
O7 Co3 N4 87.66(13) . 2_767
O6 Co3 N4 88.65(12) 2_667 2_767
O14 Co3 N4 92.18(13) . 2_767
O7 Co3 N2 90.59(13) . 2_556
O6 Co3 N2 92.85(12) 2_667 2_556
O14 Co3 N2 88.99(13) . 2_556
N4 Co3 N2 178.15(13) 2_767 2_556
O7 Co3 O13 88.50(12) . .
O6 Co3 O13 145.94(11) 2_667 .
O14 Co3 O13 59.92(11) . .
N4 Co3 O13 86.57(13) 2_767 .
N2 Co3 O13 92.78(12) 2_556 .
O7 Co3 C30 118.43(13) . .
O6 Co3 C30 116.42(13) 2_667 .
O14 Co3 C30 29.95(12) . .
N4 Co3 C30 89.69(13) 2_767 .
N2 Co3 C30 90.61(13) 2_556 .
O13 Co3 C30 29.97(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.245(5) .
C1 O1 1.253(5) .
C1 C3 1.503(5) .
C2 O3 1.207(6) .
C2 O4 1.255(6) .
C2 C4 1.515(6) .
C3 C8 1.389(5) .
C3 C4 1.403(5) .
C4 C5 1.387(6) .
C5 C6 1.392(6) .
C5 H5 0.9300 .
C6 C7 1.381(6) .
C6 H6 0.9300 .
C7 C8 1.375(5) .
C7 O5 1.392(4) .
C8 H8 0.9300 .
C9 C10 1.346(6) .
C9 O5 1.386(5) .
C9 C14 1.398(5) .
C10 C11 1.343(7) .
C10 H10 0.9300 .
C11 C12 1.372(7) .
C11 H11 0.9300 .
C12 C13 1.381(7) .
C12 H12 0.9300 .
C13 C14 1.393(6) .
C13 H13 0.9300 .
C14 C15 1.504(5) .
C15 O6 1.250(5) .
C15 O7 1.249(5) .
C16 O10 1.219(5) .
C16 O11 1.300(5) .
C16 C18 1.493(5) .
C17 O8 1.252(5) .
C17 O9 1.256(5) .
C17 C19 1.511(5) .
C18 C19 1.384(5) .
C18 C23 1.402(6) .
C19 C20 1.400(5) .
C20 C21 1.377(5) .
C20 H20 0.9300 .
C21 O12 1.370(4) .
C21 C22 1.386(6) .
C22 C23 1.362(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.371(6) .
C24 C29 1.387(5) .
C24 O12 1.406(5) .
C25 C26 1.382(6) .
C25 H25 0.9300 .
C26 C27 1.373(7) .
C26 H26 0.9300 .
C27 C28 1.388(6) .
C27 H27 0.9300 .
C28 C29 1.382(6) .
C28 H28 0.9300 .
C29 C30 1.500(6) .
C30 O14 1.247(5) .
C30 O13 1.248(5) .
C30 Co3 2.495(4) .
C31 N1 1.325(6) .
C31 C32 1.383(6) .
C31 H31 0.9300 .
C32 C33 1.387(6) .
C32 H32 0.9300 .
C33 C34 1.380(6) .
C33 C38 1.486(5) .
C34 C35 1.378(6) .
C34 H34 0.9300 .
C35 N1 1.332(6) .
C35 H35 0.9300 .
C36 N2 1.320(6) .
C36 C37 1.372(7) .
C36 H36 0.9300 .
C37 C38 1.371(7) .
C37 H37 0.9300 .
C38 C39 1.360(6) .
C39 C40 1.362(7) .
C39 H39 0.9300 .
C40 N2 1.308(6) .
C40 H40 0.9300 .
C41 N3 1.335(5) .
C41 C42 1.372(6) .
C41 H41 0.9300 .
C42 C43 1.389(6) .
C42 H42 0.9300 .
C43 C44 1.385(6) .
C43 C48 1.485(5) .
C44 C45 1.371(6) .
C44 H44 0.9300 .
C45 N3 1.334(5) .
C45 H45 0.9300 .
C46 N4 1.326(5) .
C46 C47 1.371(6) .
C46 H46 0.9300 .
C47 C48 1.375(6) .
C47 H47 0.9300 .
C48 C49 1.377(6) .
C49 C50 1.373(6) .
C49 H49 0.9300 .
C50 N4 1.333(6) .
C50 H50 0.9300 .
N1 Co1 2.135(3) .
N2 Co3 2.176(3) 2_556
N3 Co2 2.095(3) .
N4 Co3 2.141(3) 2_767
O4 H4 0.8374 .
O1 Co1 2.009(3) .
O2 Co2 2.085(3) .
O6 Co3 2.047(3) 2_667
O7 Co3 2.006(3) .
O8 Co2 2.137(3) .
O9 Co1 1.989(3) 2_656
O13 Co3 2.233(3) .
O14 Co3 2.108(3) .
O15 Co2 2.280(3) .
O15 Co1 2.405(3) .
O15 H15A 0.8474 .
O15 H15B 0.8456 .
O16 Co1 2.009(3) 2_656
O16 Co2 2.063(2) 2_656
O16 Co2 2.070(2) .
O16 H16B 0.8498 .
O17 H17A 0.8491 .
O17 H17B 0.8599 .
O18 Co1 2.188(6) .
O18 H18A 0.8516 .
O18 H18B 0.8517 .
O19 H19A 0.8128 .
O19 H19B 0.9412 .
O20 H20A 0.9279 .
O20 H20B 0.8608 .
Co1 O9 1.989(3) 2_656
Co1 O16 2.009(3) 2_656
Co2 O16 2.063(2) 2_656
Co3 O6 2.047(3) 2_667
Co3 N4 2.141(3) 2_767
Co3 N2 2.176(3) 2_556
