#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333279.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_4333279
loop_
_publ_author_name
'Barrios, Leoní A.'
'Ribas, Joan'
'Aromí, Guillem'
'Ribas-Ariño, Jordi'
'Gamez, Patrick'
'Roubeau, Olivier'
'Teat, Simon J.'
_publ_section_title
;
 Preparation and Structure of Three Solvatomorphs of the Polymer
 [Co(dbm)2(4ptz)]n:  Spin Canting Depending on the Supramolecular
 Organization
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7154
_journal_page_last               7162
_journal_paper_doi               10.1021/ic7004979
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C57 H55 Co N9 O7'
_chemical_formula_weight         1037.03
_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                94.089(2)
_cell_angle_beta                 101.607(2)
_cell_angle_gamma                112.116(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8982(11)
_cell_length_b                   14.1768(11)
_cell_length_c                   15.0948(11)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.31
_cell_measurement_theta_min      3.78
_cell_volume                     2663.3(4)
_computing_cell_refinement       'Bruker SAINT v7.23a'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v7.23a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR97 through WINGX'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24629
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         13573
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1122P)²+2.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                10580
_reflns_number_total             13573
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic7004979sup1.cif
_cod_data_source_block           gas4602
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333279
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.02140(13) Uani 1 2 d S . .
Co2 Co 0.0000 0.0000 0.0000 0.01872(12) Uani 1 2 d S . .
N1 N 0.89332(17) 0.39697(17) 0.37306(14) 0.0257(4) Uani 1 1 d . . .
C2 C 0.7871(2) 0.3688(2) 0.35867(18) 0.0320(6) Uani 1 1 d . . .
H2A H 0.7604 0.3899 0.4062 0.038 Uiso 1 1 calc R . .
N3 N 0.71952(16) 0.20666(17) 0.04874(14) 0.0232(4) Uani 1 1 d . . .
C3 C 0.7142(2) 0.3103(2) 0.27785(18) 0.0313(6) Uani 1 1 d . . .
H3A H 0.6395 0.2915 0.2707 0.038 Uiso 1 1 calc R . .
C4 C 0.75275(19) 0.2795(2) 0.20739(16) 0.0237(5) Uani 1 1 d . . .
C5 C 0.8627(2) 0.3084(2) 0.22142(18) 0.0274(5) Uani 1 1 d . . .
H5A H 0.8917 0.2883 0.1751 0.033 Uiso 1 1 calc R . .
C6 C 0.9293(2) 0.3671(2) 0.30458(18) 0.0277(5) Uani 1 1 d . . .
H6A H 1.0044 0.3872 0.3135 0.033 Uiso 1 1 calc R . .
C7 C 0.67750(19) 0.22013(19) 0.11875(16) 0.0223(5) Uani 1 1 d . . .
N8 N 0.57297(16) 0.18682(17) 0.11472(14) 0.0245(4) Uani 1 1 d . . .
C9 C 0.50822(18) 0.13621(19) 0.03241(16) 0.0220(5) Uani 1 1 d . . .
C10 C 0.39138(18) 0.10167(19) 0.02410(17) 0.0223(5) Uani 1 1 d . . .
C11 C 0.3542(2) 0.1194(2) 0.10008(18) 0.0283(5) Uani 1 1 d . . .
H11A H 0.4029 0.1529 0.1577 0.034 Uiso 1 1 calc R . .
C12 C 0.2449(2) 0.0871(2) 0.08984(18) 0.0283(5) Uani 1 1 d . . .
H12A H 0.2200 0.0993 0.1419 0.034 Uiso 1 1 calc R . .
N13 N 0.17187(16) 0.03922(16) 0.01005(14) 0.0224(4) Uani 1 1 d . . .
C14 C 0.2087(2) 0.0225(2) -0.06249(17) 0.0261(5) Uani 1 1 d . . .
H14A H 0.1583 -0.0111 -0.1193 0.031 Uiso 1 1 calc R . .
C15 C 0.3172(2) 0.0519(2) -0.05886(17) 0.0266(5) Uani 1 1 d . . .
H15A H 0.3400 0.0382 -0.1118 0.032 Uiso 1 1 calc R . .
N16 N 0.54109(16) 0.11654(17) -0.04134(14) 0.0239(4) Uani 1 1 d . . .
C17 C 0.64714(19) 0.15343(19) -0.02966(16) 0.0222(5) Uani 1 1 d . . .
C18 C 0.6887(2) 0.1341(2) -0.10932(17) 0.0250(5) Uani 1 1 d . . .
C19 C 0.6191(2) 0.0837(2) -0.19418(18) 0.0317(6) Uani 1 1 d . . .
H19A H 0.5438 0.0618 -0.2030 0.038 Uiso 1 1 calc R . .
C20 C 0.6625(2) 0.0663(3) -0.2655(2) 0.0373(7) Uani 1 1 d . . .
H20A H 0.6147 0.0333 -0.3236 0.045 Uiso 1 1 calc R . .
N21 N 0.7679(2) 0.0933(2) -0.25772(16) 0.0366(6) Uani 1 1 d . . .
C22 C 0.8331(2) 0.1397(3) -0.17518(19) 0.0335(6) Uani 1 1 d . . .
H22A H 0.9077 0.1577 -0.1676 0.040 Uiso 1 1 calc R . .
C23 C 0.7980(2) 0.1632(2) -0.09979(18) 0.0282(5) Uani 1 1 d . . .
H23A H 0.8477 0.1984 -0.0430 0.034 Uiso 1 1 calc R . .
O24 O 1.04241(15) 0.39083(15) 0.55424(12) 0.0262(4) Uani 1 1 d . . .
C25 C 1.0168(2) 0.3526(2) 0.62409(16) 0.0244(5) Uani 1 1 d . . .
C26 C 0.9325(2) 0.3564(2) 0.66085(18) 0.0284(5) Uani 1 1 d . . .
H26A H 0.9191 0.3221 0.7117 0.034 Uiso 1 1 calc R . .
C27 C 0.8668(2) 0.4077(2) 0.62693(17) 0.0253(5) Uani 1 1 d . . .
O28 O 0.87569(14) 0.45707(15) 0.56007(12) 0.0265(4) Uani 1 1 d . . .
C29 C 0.7802(2) 0.4097(2) 0.67178(18) 0.0287(5) Uani 1 1 d . . .
C30 C 0.7472(3) 0.4913(3) 0.6623(2) 0.0383(7) Uani 1 1 d . . .
H30A H 0.7790 0.5424 0.6275 0.046 Uiso 1 1 calc R . .
C31 C 0.6684(3) 0.4984(3) 0.7033(3) 0.0479(8) Uani 1 1 d . . .
H31A H 0.6485 0.5554 0.6981 0.057 Uiso 1 1 calc R . .
C32 C 0.6193(3) 0.4231(3) 0.7514(3) 0.0534(9) Uani 1 1 d . . .
H32A H 0.5646 0.4273 0.7784 0.064 Uiso 1 1 calc R . .
C33 C 0.6496(3) 0.3413(3) 0.7603(3) 0.0535(9) Uani 1 1 d . . .
H33A H 0.6151 0.2891 0.7931 0.064 Uiso 1 1 calc R . .
C34 C 0.7303(3) 0.3346(3) 0.7215(2) 0.0417(7) Uani 1 1 d . . .
H34A H 0.7514 0.2786 0.7290 0.050 Uiso 1 1 calc R . .
C35 C 1.0857(2) 0.3010(2) 0.66957(17) 0.0286(5) Uani 1 1 d . . .
C36 C 1.0429(3) 0.2084(2) 0.70211(19) 0.0351(6) Uani 1 1 d . . .
H36A H 0.9679 0.1760 0.6963 0.042 Uiso 1 1 calc R . .
C37 C 1.1103(3) 0.1630(3) 0.7433(2) 0.0434(8) Uani 1 1 d . . .
H37A H 1.0810 0.0991 0.7644 0.052 Uiso 1 1 calc R . .
C38 C 1.2193(3) 0.2111(3) 0.7533(2) 0.0488(9) Uani 1 1 d . . .
H38A H 1.2652 0.1811 0.7827 0.059 Uiso 1 1 calc R . .
C39 C 1.2622(3) 0.3026(3) 0.7208(2) 0.0458(8) Uani 1 1 d . . .
H39A H 1.3374 0.3349 0.7277 0.055 Uiso 1 1 calc R . .
C40 C 1.1957(2) 0.3480(3) 0.6779(2) 0.0365(6) Uani 1 1 d . . .
H40A H 1.2252 0.4103 0.6545 0.044 Uiso 1 1 calc R . .
O41 O 0.03139(13) 0.04108(14) 0.13960(11) 0.0224(3) Uani 1 1 d . . .
C42 C 0.06718(19) 0.1315(2) 0.18512(16) 0.0223(5) Uani 1 1 d . . .
C43 C 0.0865(2) 0.2228(2) 0.14744(17) 0.0270(5) Uani 1 1 d . . .
H43A H 0.1148 0.2859 0.1889 0.032 Uiso 1 1 calc R . .
C44 C 0.06717(19) 0.22829(19) 0.05279(16) 0.0227(5) Uani 1 1 d . . .
O45 O 0.03020(14) 0.15167(14) -0.01101(11) 0.0236(4) Uani 1 1 d . . .
C46 C 0.0924(2) 0.1391(2) 0.28739(17) 0.0270(5) Uani 1 1 d U . .
C47 C 0.0927(3) 0.2200(3) 0.3450(2) 0.0462(8) Uani 1 1 d U . .
H47 H 0.0772 0.2734 0.3192 0.055 Uiso 1 1 calc R . .
C48 C 0.1150(4) 0.2248(3) 0.4393(2) 0.0548(9) Uani 1 1 d U . .
H48 H 0.1155 0.2815 0.4772 0.066 Uiso 1 1 calc R . .
C49 C 0.1364(4) 0.1482(3) 0.4782(2) 0.0596(10) Uani 1 1 d U . .
H49 H 0.1470 0.1488 0.5424 0.072 Uiso 1 1 calc R . .
C50 C 0.1421(4) 0.0700(3) 0.4223(3) 0.0648(11) Uani 1 1 d U . .
H50 H 0.1617 0.0190 0.4488 0.078 Uiso 1 1 calc R . .
C51 C 0.1197(3) 0.0650(3) 0.3274(2) 0.0473(8) Uani 1 1 d U . .
H51 H 0.1233 0.0102 0.2900 0.057 Uiso 1 1 calc R . .
C52 C 0.0928(2) 0.3325(2) 0.02426(17) 0.0251(5) Uani 1 1 d . . .
C53 C 0.1088(2) 0.3441(2) -0.06388(18) 0.0311(6) Uani 1 1 d . . .
H53 H 0.1023 0.2861 -0.1040 0.037 Uiso 1 1 calc R . .
C54 C 0.1341(3) 0.4391(2) -0.0933(2) 0.0381(7) Uani 1 1 d . . .
H54 H 0.1452 0.4458 -0.1530 0.046 Uiso 1 1 calc R . .
C55 C 0.1431(3) 0.5245(2) -0.0356(2) 0.0402(7) Uani 1 1 d . . .
H55 H 0.1607 0.5896 -0.0555 0.048 Uiso 1 1 calc R . .
C56 C 0.1264(3) 0.5139(2) 0.0513(2) 0.0421(7) Uani 1 1 d . . .
H56 H 0.1316 0.5719 0.0907 0.050 Uiso 1 1 calc R . .
C57 C 0.1019(2) 0.4191(2) 0.08118(19) 0.0339(6) Uani 1 1 d . . .
H57 H 0.0913 0.4131 0.1411 0.041 Uiso 1 1 calc R . .
O101 O 0.4734(4) 0.3163(5) 0.8972(4) 0.0812(14) Uani 0.70 1 d PD A 1
C101 C 0.5197(5) 0.3573(4) 0.9693(4) 0.0752(13) Uani 1 1 d D . .
H101 H 0.5955 0.3805 0.9825 0.090 Uiso 0.70 1 calc PR A 1
N101 N 0.4747(3) 0.3779(3) 1.0434(2) 0.0527(8) Uani 1 1 d D A .
C102 C 0.5491(4) 0.4252(5) 1.1282(4) 0.0837(16) Uani 1 1 d D . .
H102 H 0.6230 0.4636 1.1324 0.100 Uiso 0.30 1 calc PR A 2
C103 C 0.3640(4) 0.3579(4) 1.0302(5) 0.0916(19) Uani 1 1 d D . .
O10A O 0.5118(11) 0.4137(11) 1.1985(10) 0.093(4) Uiso 0.30 1 d P A 2
O201 O 0.5648(13) 0.4241(12) 0.3584(11) 0.132(5) Uiso 0.33 1 d PDU B 1
C201 C 0.5573(13) 0.3820(12) 0.4318(13) 0.103(4) Uiso 0.33 1 d PDU B 1
H201 H 0.6116 0.4169 0.4863 0.124 Uiso 0.33 1 calc PR B 1
N201 N 0.4744(10) 0.2885(10) 0.4367(9) 0.088(3) Uiso 0.33 1 d PDU B 1
C202 C 0.3935(12) 0.2381(13) 0.3521(10) 0.072(4) Uiso 0.33 1 d PDU B 1
C203 C 0.4665(18) 0.2424(17) 0.5177(13) 0.119(6) Uiso 0.33 1 d PDU B 1
O301 O 0.4362(12) 0.2844(12) 0.2983(9) 0.095(4) Uiso 0.33 1 d PDU C 2
C301 C 0.4394(10) 0.2247(13) 0.3590(10) 0.090(4) Uiso 0.33 1 d PDU C 2
H301 H 0.4367 0.1590 0.3371 0.108 Uiso 0.33 1 calc PR C 2
N301 N 0.4462(8) 0.2449(10) 0.4529(8) 0.074(3) Uiso 0.33 1 d PDU C 2
C302 C 0.451(2) 0.3352(17) 0.5053(19) 0.155(8) Uiso 0.33 1 d PDU C 2
C303 C 0.4487(16) 0.1665(16) 0.5091(14) 0.123(6) Uiso 0.33 1 d PDU C 2
O401 O 0.4621(18) 0.2657(17) 0.3035(14) 0.141(7) Uiso 0.33 1 d PDU D 3
C401 C 0.414(2) 0.256(2) 0.3673(16) 0.172(7) Uiso 0.33 1 d PDU D 3
H401 H 0.3544 0.1946 0.3674 0.206 Uiso 0.33 1 calc PR D 3
N401 N 0.4545(18) 0.3428(19) 0.4396(14) 0.176(7) Uiso 0.33 1 d PDU D 3
C402 C 0.543(2) 0.435(2) 0.442(2) 0.183(10) Uiso 0.33 1 d PDU D 3
C403 C 0.399(3) 0.332(3) 0.5129(19) 0.187(10) Uiso 0.33 1 d PDU D 3
O501 O 0.6630(9) 0.0253(8) 0.2622(7) 0.076(3) Uiso 0.33 1 d PDU E 1
C501 C 0.6492(11) 0.0454(8) 0.3398(8) 0.074(3) Uiso 0.33 1 d PDU E 1
H501 H 0.5786 0.0327 0.3451 0.089 Uiso 0.33 1 calc PR E 1
N501 N 0.7304(4) 0.0842(3) 0.4162(3) 0.0873(12) Uiso 0.33 1 d PDU E 1
C502 C 0.726(2) 0.1114(12) 0.5071(11) 0.124(7) Uiso 0.33 1 d PDU E 1
C503 C 0.8399(11) 0.1030(15) 0.4019(13) 0.096(5) Uiso 0.33 1 d PDU E 1
O601 O 0.5828(12) 0.0409(12) 0.4825(11) 0.132(5) Uiso 0.33 1 d PDU F 2
C601 C 0.6815(13) 0.1034(12) 0.4878(10) 0.098(4) Uiso 0.33 1 d PDU F 2
H601 H 0.7199 0.1595 0.5369 0.117 Uiso 0.33 1 calc PR F 2
N601 N 0.7304(4) 0.0842(3) 0.4162(3) 0.0873(12) Uiso 0.33 1 d PDU F 2
C602 C 0.6604(13) -0.0042(12) 0.3486(11) 0.090(5) Uiso 0.33 1 d PDU F 2
C603 C 0.8371(10) 0.1490(11) 0.4214(11) 0.078(4) Uiso 0.33 1 d PDU F 2
O701 O 0.6732(13) -0.0169(12) 0.2779(11) 0.123(5) Uiso 0.33 1 d PDU G 3
C701 C 0.7543(14) 0.0649(13) 0.3314(10) 0.108(4) Uiso 0.33 1 d PDU G 3
H701 H 0.8185 0.1044 0.3150 0.130 Uiso 0.33 1 calc PR G 3
N701 N 0.7304(4) 0.0842(3) 0.4162(3) 0.0873(12) Uiso 0.33 1 d PDU G 3
C702 C 0.7899(11) 0.1602(9) 0.4914(8) 0.067(3) Uiso 0.33 1 d PDU G 3
C703 C 0.6241(14) 0.0064(17) 0.415(2) 0.160(8) Uiso 0.33 1 d PDU G 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.1710 1.1664 '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
N1 Co1 N1 180.0 . 2_766
N1 Co1 O24 94.86(8) . .
N1 Co1 O24 85.14(8) . 2_766
N1 Co1 O24 94.86(8) 2_766 2_766
N1 Co1 O24 85.14(8) 2_766 .
N1 Co1 O28 89.50(8) . .
N1 Co1 O28 90.50(8) . 2_766
N1 Co1 O28 89.49(8) 2_766 2_766
N1 Co1 O28 90.50(8) 2_766 .
O24 Co1 O24 179.999(1) . 2_766
O24 Co1 O28 88.50(7) . .
O24 Co1 O28 88.50(7) 2_766 2_766
O24 Co1 O28 91.50(7) . 2_766
O24 Co1 O28 91.50(7) 2_766 .
O28 Co1 O28 179.997(1) . 2_766
N13 Co2 N13 180.0 . 2
N13 Co2 O41 90.57(7) . .
N13 Co2 O41 90.57(7) 2 2
N13 Co2 O41 89.43(7) 2 .
N13 Co2 O41 89.43(7) . 2
N13 Co2 O45 87.45(7) . .
N13 Co2 O45 87.45(7) 2 2
N13 Co2 O45 92.55(7) 2 .
N13 Co2 O45 92.55(7) . 2
O41 Co2 O41 180.0 . 2
O41 Co2 O45 87.83(7) . .
O41 Co2 O45 87.83(7) 2 2
O41 Co2 O45 92.17(7) 2 .
O41 Co2 O45 92.17(7) . 2
O45 Co2 O45 180.0 . 2
Co1 N1 C2 119.29(17) . .
Co1 N1 C6 123.21(17) . .
C2 N1 C6 117.3(2) . .
N1 C2 C3 123.4(2) . .
C7 N3 C17 114.7(2) . .
C2 C3 C4 118.7(2) . .
C3 C4 C5 118.5(2) . .
C3 C4 C7 120.2(2) . .
C5 C4 C7 121.3(2) . .
C4 C5 C6 118.6(2) . .
N1 C6 C5 123.6(2) . .
N3 C7 C4 117.7(2) . .
N3 C7 N8 125.3(2) . .
C4 C7 N8 117.0(2) . .
C7 N8 C9 114.7(2) . .
N8 C9 C10 116.4(2) . .
N8 C9 N16 125.1(2) . .
C10 C9 N16 118.5(2) . .
C9 C10 C11 120.0(2) . .
C9 C10 C15 121.2(2) . .
C11 C10 C15 118.8(2) . .
C10 C11 C12 118.6(2) . .
C11 C12 N13 123.5(2) . .
Co2 N13 C12 120.20(16) . .
Co2 N13 C14 122.44(16) . .
C12 N13 C14 117.3(2) . .
N13 C14 C15 123.4(2) . .
C10 C15 C14 118.5(2) . .
C9 N16 C17 115.1(2) . .
N3 C17 N16 125.1(2) . .
N3 C17 C18 117.3(2) . .
N16 C17 C18 117.6(2) . .
C17 C18 C19 120.9(2) . .
C17 C18 C23 120.5(2) . .
C19 C18 C23 118.6(2) . .
C18 C19 C20 118.3(2) . .
C19 C20 N21 124.2(3) . .
C20 N21 C22 116.6(2) . .
N21 C22 C23 123.8(3) . .
C18 C23 C22 118.6(2) . .
Co1 O24 C25 125.29(17) . .
O24 C25 C26 125.7(2) . .
O24 C25 C35 114.9(2) . .
C26 C25 C35 119.4(2) . .
C25 C26 C27 124.2(2) . .
C26 C27 O28 125.0(2) . .
C26 C27 C29 120.6(2) . .
O28 C27 C29 114.4(2) . .
Co1 O28 C27 126.66(17) . .
C27 C29 C30 118.0(3) . .
C27 C29 C34 123.7(3) . .
C30 C29 C34 118.3(3) . .
C29 C30 C31 120.8(3) . .
C30 C31 C32 120.1(3) . .
C31 C32 C33 119.9(3) . .
C32 C33 C34 120.6(3) . .
C29 C34 C33 120.3(3) . .
C25 C35 C36 122.2(3) . .
C25 C35 C40 117.9(3) . .
C36 C35 C40 119.9(3) . .
C35 C36 C37 120.1(3) . .
C36 C37 C38 119.8(3) . .
C37 C38 C39 120.5(3) . .
C38 C39 C40 120.4(3) . .
C35 C40 C39 119.4(3) . .
Co2 O41 C42 127.64(16) . .
O41 C42 C43 125.5(2) . .
O41 C42 C46 115.9(2) . .
C43 C42 C46 118.6(2) . .
C42 C43 C44 125.2(2) . .
C43 C44 O45 125.1(2) . .
C43 C44 C52 118.3(2) . .
O45 C44 C52 116.5(2) . .
Co2 O45 C44 128.06(16) . .
C42 C46 C47 122.5(2) . .
C42 C46 C51 119.7(2) . .
C47 C46 C51 117.7(3) . .
C46 C47 C48 121.6(3) . .
C47 C48 C49 120.3(3) . .
C48 C49 C50 118.8(3) . .
C49 C50 C51 120.9(4) . .
C46 C51 C50 120.5(3) . .
C44 C52 C53 118.6(2) . .
C44 C52 C57 123.3(2) . .
C53 C52 C57 118.1(3) . .
C52 C53 C54 120.9(3) . .
C53 C54 C55 120.2(3) . .
C54 C55 C56 119.5(3) . .
C55 C56 C57 120.5(3) . .
C52 C57 C56 120.8(3) . .
O101 C101 N101 126.4(6) . .
C101 N101 C102 115.4(4) . .
C101 N101 C103 122.5(4) . .
C102 N101 C103 122.0(5) . .
N101 C102 O10A 116.1(8) . .
O201 C201 N201 124.9(17) . .
C201 N201 C202 115.6(12) . .
C201 N201 C203 124.7(14) . .
C202 N201 C203 119.7(14) . .
O301 C301 N301 128.1(16) . .
C301 N301 C302 129.0(16) . .
C301 N301 C303 119.2(13) . .
C302 N301 C303 111.8(15) . .
O401 C401 N401 116(2) . .
C401 N401 C402 123.7(18) . .
C401 N401 C403 116.5(18) . .
C402 N401 C403 119.8(19) . .
O501 C501 N501 122.8(12) . .
C501 N501 C502 128.4(12) . .
C501 N501 C503 115.3(10) . .
C502 N501 C503 116.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.198(2) .
Co1 N1 2.198(2) 2_766
Co1 O24 2.0215(19) .
Co1 O24 2.0215(19) 2_766
Co1 O28 2.0235(18) .
Co1 O28 2.0235(18) 2_766
Co2 N13 2.209(2) .
Co2 N13 2.209(2) 2
Co2 O41 2.0576(16) .
Co2 O41 2.0576(16) 2
Co2 O45 2.0559(18) .
Co2 O45 2.0559(18) 2
N1 C2 1.341(3) .
N1 C6 1.342(3) .
C2 C3 1.389(4) .
N3 C7 1.341(3) .
N3 C17 1.343(3) .
C3 C4 1.395(3) .
C4 C5 1.391(3) .
C4 C7 1.485(3) .
C5 C6 1.388(3) .
C7 N8 1.335(3) .
N8 C9 1.344(3) .
C9 C10 1.484(3) .
C9 N16 1.335(3) .
C10 C11 1.393(3) .
C10 C15 1.391(3) .
C11 C12 1.384(3) .
C12 N13 1.347(3) .
N13 C14 1.341(3) .
C14 C15 1.393(3) .
N16 C17 1.334(3) .
C17 C18 1.485(3) .
C18 C19 1.392(3) .
C18 C23 1.389(3) .
C19 C20 1.385(4) .
C20 N21 1.345(4) .
N21 C22 1.336(4) .
C22 C23 1.391(4) .
O24 C25 1.272(3) .
C25 C26 1.410(4) .
C25 C35 1.504(4) .
C26 C27 1.410(4) .
C27 O28 1.269(3) .
C27 C29 1.504(3) .
C29 C30 1.401(4) .
C29 C34 1.395(4) .
C30 C31 1.393(4) .
C31 C32 1.376(5) .
C32 C33 1.381(6) .
C33 C34 1.395(4) .
C35 C36 1.393(4) .
C35 C40 1.393(4) .
C36 C37 1.398(4) .
C37 C38 1.378(5) .
C38 C39 1.379(5) .
C39 C40 1.399(4) .
O41 C42 1.273(3) .
C42 C43 1.405(4) .
C42 C46 1.499(3) .
C43 C44 1.413(3) .
C44 O45 1.266(3) .
C44 C52 1.501(4) .
C46 C47 1.388(4) .
C46 C51 1.383(4) .
C47 C48 1.386(4) .
C48 C49 1.370(5) .
C49 C50 1.381(5) .
C50 C51 1.393(5) .
C52 C53 1.403(4) .
C52 C57 1.396(4) .
C53 C54 1.388(4) .
C54 C55 1.389(5) .
C55 C56 1.385(5) .
C56 C57 1.389(4) .
O101 C101 1.133(7) .
C101 N101 1.448(6) .
N101 C102 1.407(6) .
N101 C103 1.424(5) .
C102 O10A 1.266(15) .
O201 C201 1.300(14) .
C201 N201 1.409(14) .
N201 C202 1.448(14) .
N201 C203 1.431(14) .
O301 C301 1.296(14) .
C301 N301 1.403(13) .
N301 C302 1.426(16) .
N301 C303 1.453(15) .
O401 C401 1.265(16) .
C401 N401 1.435(16) .
N401 C402 1.412(16) .
N401 C403 1.454(16) .
O501 C501 1.255(13) .
C501 N501 1.351(12) .
N501 C502 1.420(14) .
N501 C503 1.505(13) .
O601 C601 1.306(14) .
O701 C701 1.335(15) .
