#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:23:14 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153193 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034904.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_7034904
loop_
_publ_author_name
'Williams, Owen M.'
'Cowley, Alan H.'
'Rose, Michael J.'
_publ_section_title
;
 Structural and electronic characterization of multi-electron reduced
 naphthalene (BIAN) cobaloximes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13017
_journal_page_last               13029
_journal_paper_doi               10.1039/c5dt00924c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H53 B2 Co F4 N7 Na O12'
_chemical_formula_weight         1075.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.22900(10)
_cell_length_b                   15.5856(2)
_cell_length_c                   13.20690(10)
_cell_measurement_temperature    150(2)
_cell_volume                     2487.30(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.567
_diffrn_reflns_theta_min         3.387
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  1.082346
_exptl_absorpt_correction_T_min  0.848342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro. Agilent Technologies (2013). Agilent Technologies UK

Ltd., Oxford, UK, SuperNova CCD System, CrysAlicPro Software 

System, 1.171.37.31.
;
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0447
_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)+(0.0879P)²+1.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4911
_reflns_number_total             5252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00924c2.cif
_cod_data_source_block           Co(aqdBF2)2MeCN(Na-Crown)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034902--7034906.cif.
;
_cod_database_code               7034904
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
C1 C 0.22134(14) 0.29617(12) 0.39919(14) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.22684(15) 0.32625(13) 0.50463(15) 0.0279(4) Uani 1 1 d . . . . .
C3 C 0.23332(17) 0.40444(14) 0.55326(16) 0.0347(4) Uani 1 1 d . . . . .
H3 H 0.2318 0.4553 0.5163 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2423(2) 0.40508(15) 0.66164(18) 0.0416(5) Uani 1 1 d . . . . .
H4 H 0.2461 0.4577 0.6952 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2457(2) 0.33188(16) 0.71897(17) 0.0421(5) Uani 1 1 d . . . . .
H5 H 0.2523 0.3356 0.7899 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2391(2) 0.2500 0.6708(2) 0.0344(6) Uani 1 2 d S T P . .
C7 C 0.2289(2) 0.2500 0.5641(2) 0.0278(5) Uani 1 2 d S T P . .
C8 C 0.33136(14) 0.29636(12) 0.04952(13) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.40445(15) 0.32623(12) -0.02125(14) 0.0276(4) Uani 1 1 d . . . . .
C10 C 0.43991(18) 0.40447(13) -0.05137(15) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.4121 0.4553 -0.0286 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5207(2) 0.40536(15) -0.11863(17) 0.0408(5) Uani 1 1 d . . . . .
H11 H 0.5455 0.4580 -0.1393 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5631(2) 0.33188(16) -0.15386(17) 0.0409(5) Uani 1 1 d . . . . .
H12 H 0.6165 0.3355 -0.1968 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5264(2) 0.2500 -0.1257(2) 0.0340(6) Uani 1 2 d S T P . .
C14 C 0.4465(2) 0.2500 -0.05975(19) 0.0280(5) Uani 1 2 d S T P . .
C15 C -0.0254(3) 0.2500 0.0866(3) 0.0478(8) Uani 1 2 d S T P . .
C16 C -0.1366(4) 0.2500 0.0282(5) 0.0889(18) Uani 1 2 d S T P . .
H16A H -0.1593 0.1920 0.0120 0.133 Uiso 0.5 1 calc R U P . .
H16B H -0.1369 0.2819 -0.0340 0.133 Uiso 0.5 1 calc R U P . .
H16C H -0.1869 0.2761 0.0682 0.133 Uiso 0.5 1 calc R U P . .
B1 B 0.2156(2) 0.45427(15) 0.20134(18) 0.0339(5) Uani 1 1 d . . . . .
N1 N 0.22337(13) 0.33008(10) 0.30864(12) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.28073(12) 0.33047(10) 0.12005(12) 0.0264(3) Uani 1 1 d . . . . .
N3 N 0.0612(2) 0.2500 0.13160(19) 0.0355(5) Uani 1 2 d S T P . .
O1 O 0.23636(12) 0.41769(9) 0.30610(11) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.28887(12) 0.41772(9) 0.13186(11) 0.0317(3) Uani 1 1 d . . . . .
F1 F 0.10545(11) 0.44265(9) 0.15934(11) 0.0466(3) Uani 1 1 d . . . . .
F2 F 0.24327(13) 0.53968(8) 0.21137(11) 0.0476(3) Uani 1 1 d . . . . .
Na1 Na 0.27673(8) 0.7500 0.55494(9) 0.0349(3) Uani 1 2 d S T P A .
Co1 Co 0.21880(3) 0.2500 0.20171(3) 0.02428(13) Uani 1 2 d S T P . .
O3 O 0.13321(17) 0.7500 0.66332(17) 0.0396(5) Uani 1 2 d S T P A .
O4 O 0.15873(14) 0.62116(12) 0.52016(16) 0.0530(5) Uani 1 1 d . . . . .
O5 O 0.1841(2) 0.7500 0.3792(2) 0.0650(8) Uani 1 2 d S T P A .
C17 C 0.0979(8) 0.6742(5) 0.3567(6) 0.058(2) Uani 0.497(9) 1 d . . P A 1
H17A H 0.0268 0.6922 0.3731 0.069 Uiso 0.497(9) 1 calc R U P A 1
H17B H 0.0883 0.6597 0.2844 0.069 Uiso 0.497(9) 1 calc R U P A 1
C18 C 0.1376(7) 0.5968(5) 0.4192(5) 0.0532(17) Uani 0.497(9) 1 d . . P A 1
H18A H 0.0815 0.5523 0.4100 0.064 Uiso 0.497(9) 1 calc R U P A 1
H18B H 0.2043 0.5744 0.3976 0.064 Uiso 0.497(9) 1 calc R U P A 1
C19 C 0.1019(9) 0.6132(9) 0.5958(13) 0.057(3) Uani 0.497(9) 1 d . . P A 1
H19A H 0.1510 0.5902 0.6542 0.069 Uiso 0.497(9) 1 calc R U P A 1
H19B H 0.0446 0.5708 0.5761 0.069 Uiso 0.497(9) 1 calc R U P A 1
C20 C 0.0478(5) 0.6920(4) 0.6308(5) 0.0474(16) Uani 0.503(9) 1 d . . P A 1
H20A H -0.0038 0.7161 0.5750 0.057 Uiso 0.503(9) 1 calc R U P A 1
H20B H 0.0079 0.6781 0.6867 0.057 Uiso 0.503(9) 1 calc R U P A 1
C17A C 0.1525(8) 0.6799(6) 0.3441(6) 0.068(2) Uani 0.503(9) 1 d . . P A 2
H17C H 0.2161 0.6463 0.3322 0.081 Uiso 0.503(9) 1 calc R U P A 2
H17D H 0.1055 0.6881 0.2787 0.081 Uiso 0.503(9) 1 calc R U P A 2
C18A C 0.0901(7) 0.6318(6) 0.4140(7) 0.063(2) Uani 0.503(9) 1 d . . P A 2
H18C H 0.0703 0.5757 0.3851 0.076 Uiso 0.503(9) 1 calc R U P A 2
H18D H 0.0223 0.6623 0.4201 0.076 Uiso 0.503(9) 1 calc R U P A 2
C19A C 0.0646(8) 0.6173(9) 0.5772(11) 0.051(2) Uani 0.503(9) 1 d . . P A 2
H19C H 0.0003 0.6443 0.5377 0.062 Uiso 0.503(9) 1 calc R U P A 2
H19D H 0.0464 0.5580 0.5893 0.062 Uiso 0.503(9) 1 calc R U P A 2
C20A C 0.0948(5) 0.6623(4) 0.6756(5) 0.0483(16) Uani 0.497(9) 1 d . . P A 2
H20C H 0.0310 0.6639 0.7110 0.058 Uiso 0.497(9) 1 calc R U P A 2
H20D H 0.1527 0.6304 0.7179 0.058 Uiso 0.497(9) 1 calc R U P A 2
O6 O 0.4153(3) 0.8669(4) 0.5167(4) 0.0622(13) Uani 0.5 1 d . U P A -1
O7 O 0.3769(3) 0.8143(4) 0.7129(5) 0.0603(12) Uani 0.5 1 d . U P A -1
O8 O 0.3778(3) 0.6406(4) 0.6644(5) 0.0691(13) Uani 0.5 1 d . U P A -1
O9 O 0.4137(3) 0.6848(4) 0.4734(6) 0.0837(18) Uani 0.5 1 d . U P A -1
C21 C 0.4913(4) 0.7421(12) 0.4378(5) 0.078(3) Uani 0.5 1 d . U P A -1
H1A1 H 0.5062 0.7225 0.3716 0.094 Uiso 0.5 1 calc R U P A -1
H1A2 H 0.5603 0.7403 0.4850 0.094 Uiso 0.5 1 calc R U P A -1
C22 C 0.4531(8) 0.8292(8) 0.4283(8) 0.094(2) Uani 0.5 1 d . U P A -1
H2A1 H 0.5129 0.8645 0.4107 0.113 Uiso 0.5 1 calc R U P A -1
H2A2 H 0.3930 0.8321 0.3713 0.113 Uiso 0.5 1 calc R U P A -1
C23 C 0.4888(5) 0.8821(4) 0.6028(7) 0.0603(18) Uani 0.5 1 d . U P A -1
H3A1 H 0.5452 0.8379 0.6090 0.072 Uiso 0.5 1 calc R U P A -1
H3A2 H 0.5249 0.9366 0.5949 0.072 Uiso 0.5 1 calc R U P A -1
C24 C 0.4437(9) 0.8844(7) 0.6923(9) 0.101(3) Uani 0.5 1 d . U P A -1
H4A1 H 0.3995 0.9362 0.6916 0.121 Uiso 0.5 1 calc R U P A -1
H4A2 H 0.5040 0.8895 0.7490 0.121 Uiso 0.5 1 calc R U P A -1
C25 C 0.4257(11) 0.7378(15) 0.7791(7) 0.170(6) Uani 0.5 1 d . U P A -1
H5A1 H 0.5051 0.7473 0.7913 0.204 Uiso 0.5 1 calc R U P A -1
H5A2 H 0.4009 0.7454 0.8448 0.204 Uiso 0.5 1 calc R U P A -1
C26 C 0.4154(13) 0.6694(7) 0.7618(8) 0.103(3) Uani 0.5 1 d . U P A -1
H6A1 H 0.3654 0.6470 0.8057 0.123 Uiso 0.5 1 calc R U P A -1
H6A2 H 0.4866 0.6425 0.7835 0.123 Uiso 0.5 1 calc R U P A -1
C27 C 0.4464(8) 0.5913(7) 0.6155(11) 0.097(3) Uani 0.5 1 d . U P A -1
H7A1 H 0.4099 0.5368 0.5985 0.117 Uiso 0.5 1 calc R U P A -1
H7A2 H 0.5127 0.5794 0.6640 0.117 Uiso 0.5 1 calc R U P A -1
C28 C 0.4796(18) 0.6246(13) 0.5252(19) 0.233(10) Uani 0.5 1 d . U P A -1
H8A1 H 0.4858 0.5770 0.4791 0.279 Uiso 0.5 1 calc R U P A -1
H8A2 H 0.5530 0.6490 0.5434 0.279 Uiso 0.5 1 calc R U P A -1
C1B C 0.9492(10) 0.6700(9) 0.1071(7) 0.083(3) Uani 0.405(12) 1 d D U P B 1
H1B1 H 0.8958 0.6964 0.1433 0.124 Uiso 0.405(12) 1 calc R U P B 1
H1B2 H 0.9507 0.6997 0.0436 0.124 Uiso 0.405(12) 1 calc R U P B 1
H1B3 H 1.0211 0.6728 0.1482 0.124 Uiso 0.405(12) 1 calc R U P B 1
C2B C 0.9200(7) 0.5827(6) 0.0867(6) 0.038(2) Uani 0.405(12) 1 d D U P B 1
N1B N 0.8563(12) 0.5103(8) 0.1093(10) 0.063(4) Uani 0.405(12) 1 d D U P B 1
C1C C 0.8101(6) 0.4589(6) 0.1280(6) 0.080(2) Uani 0.595(12) 1 d D U P B 2
H1C1 H 0.8545 0.4310 0.1847 0.120 Uiso 0.595(12) 1 calc R U P B 2
H1C2 H 0.7833 0.4171 0.0767 0.120 Uiso 0.595(12) 1 calc R U P B 2
H1C3 H 0.7484 0.4868 0.1512 0.120 Uiso 0.595(12) 1 calc R U P B 2
C2C C 0.8756(13) 0.5214(14) 0.0851(10) 0.100(5) Uani 0.595(12) 1 d D U P B 2
N1C N 0.9260(12) 0.6058(12) 0.0924(10) 0.144(5) Uani 0.595(12) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 C1 C1 113.77(11) . 4_565
N1 C1 C2 137.34(18) . .
C1 C1 C2 108.71(11) 4_565 .
C3 C2 C7 119.21(19) . .
C3 C2 C1 136.13(19) . .
C7 C2 C1 104.62(17) . .
C2 C3 C4 117.9(2) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 123.0(2) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C4 C5 C6 120.4(2) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 116.23(14) . .
C7 C6 C5 116.23(14) . 4_565
C5 C6 C5 127.5(3) . 4_565
C6 C7 C2 123.28(12) . .
C6 C7 C2 123.28(12) . 4_565
C2 C7 C2 113.3(2) . 4_565
N2 C8 C8 113.98(11) . 4_565
N2 C8 C9 136.65(18) . .
C8 C8 C9 108.53(11) 4_565 .
C10 C9 C14 119.42(18) . .
C10 C9 C8 135.87(18) . .
C14 C9 C8 104.65(17) . .
C9 C10 C11 117.95(19) . .
C9 C10 H10 121.0 . .
C11 C10 H10 121.0 . .
C12 C11 C10 122.6(2) . .
C12 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C11 C12 C13 120.8(2) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 116.10(14) . 4_565
C14 C13 C12 116.10(14) . .
C12 C13 C12 127.8(3) 4_565 .
C13 C14 C9 123.15(12) . 4_565
C13 C14 C9 123.15(12) . .
C9 C14 C9 113.6(2) 4_565 .
N3 C15 C16 179.7(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
F2 B1 F1 111.97(18) . .
F2 B1 O1 106.16(18) . .
F1 B1 O1 109.83(17) . .
F2 B1 O2 105.51(17) . .
F1 B1 O2 110.02(18) . .
O1 B1 O2 113.27(16) . .
C1 N1 O1 116.16(16) . .
C1 N1 Co1 114.53(13) . .
O1 N1 Co1 129.13(12) . .
C8 N2 O2 116.75(15) . .
C8 N2 Co1 114.35(13) . .
O2 N2 Co1 128.53(12) . .
C15 N3 Co1 175.9(3) . .
N1 O1 B1 113.63(15) . .
N2 O2 B1 114.16(15) . .
O9 Na1 O5 79.79(19) . .
O9 Na1 O3 153.9(2) . .
O5 Na1 O3 106.90(9) . .
O9 Na1 O8 68.8(3) . .
O5 Na1 O8 133.34(17) . .
O3 Na1 O8 89.83(14) . .
O9 Na1 O7 105.44(18) . .
O5 Na1 O7 155.52(16) . .
O3 Na1 O7 79.14(14) . .
O8 Na1 O7 69.1(3) . .
O9 Na1 O4 90.03(14) . .
O5 Na1 O4 69.41(7) . .
O3 Na1 O4 69.87(6) . .
O8 Na1 O4 76.77(13) . .
O7 Na1 O4 133.41(18) . .
O9 Na1 O4 134.5(2) . 4_575
O5 Na1 O4 69.41(7) . 4_575
O3 Na1 O4 69.87(6) . 4_575
O8 Na1 O4 154.61(18) . 4_575
O7 Na1 O4 91.55(14) . 4_575
O4 Na1 O4 108.50(9) . 4_575
O9 Na1 O6 71.4(2) . .
O5 Na1 O6 92.11(13) . .
O3 Na1 O6 131.97(12) . .
O8 Na1 O6 108.63(14) . .
O7 Na1 O6 67.9(2) . .
O4 Na1 O6 156.19(14) . .
O4 Na1 O6 76.91(10) 4_575 .
O9 Na1 C19 157.9(4) . 4_575
O5 Na1 C19 86.2(3) . 4_575
O3 Na1 C19 47.4(3) . 4_575
O8 Na1 C19 132.2(4) . 4_575
O7 Na1 C19 80.8(3) . 4_575
O4 Na1 C19 101.0(2) . 4_575
O4 Na1 C19 23.5(3) 4_575 4_575
O6 Na1 C19 92.3(3) . 4_575
O9 Na1 C19 109.8(3) . .
O5 Na1 C19 86.2(3) . .
O3 Na1 C19 47.4(3) . .
O8 Na1 C19 73.7(2) . .
O7 Na1 C19 113.3(4) . .
O4 Na1 C19 23.5(3) . .
O4 Na1 C19 101.0(2) 4_575 .
O6 Na1 C19 177.7(2) . .
C19 Na1 C19 86.1(5) 4_575 .
N1 Co1 N1 83.24(10) . 4_565
N1 Co1 N2 154.53(7) . 4_565
N1 Co1 N2 91.13(7) 4_565 4_565
N1 Co1 N2 91.14(7) . .
N1 Co1 N2 154.53(7) 4_565 .
N2 Co1 N2 83.31(10) 4_565 .
N1 Co1 N3 105.22(7) . .
N1 Co1 N3 105.22(7) 4_565 .
N2 Co1 N3 100.24(7) 4_565 .
N2 Co1 N3 100.24(7) . .
C20 O3 C20 80.6(6) 4_575 .
C20A O3 C20A 138.4(5) 4_575 .
C20 O3 Na1 113.1(3) 4_575 .
C20 O3 Na1 113.1(2) . .
C20A O3 Na1 109.8(2) 4_575 .
C20A O3 Na1 109.8(2) . .
C19 O4 C18 132.3(7) . .
C19A O4 C18A 96.4(6) . .
C19 O4 Na1 107.3(6) . .
C18 O4 Na1 115.0(3) . .
C19A O4 Na1 114.7(5) . .
C18A O4 Na1 107.7(3) . .
C17A O5 C17A 126.0(9) 4_575 .
C17 O5 C17 96.7(6) . 4_575
C17A O5 Na1 115.9(5) 4_575 .
C17A O5 Na1 115.9(4) . .
C17 O5 Na1 112.4(3) . .
C17 O5 Na1 112.4(3) 4_575 .
C18 C17 O5 110.3(5) . .
C18 C17 H17A 109.6 . .
O5 C17 H17A 109.6 . .
C18 C17 H17B 109.6 . .
O5 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
O4 C18 C17 108.1(6) . .
O4 C18 H18A 110.1 . .
C17 C18 H18A 110.1 . .
O4 C18 H18B 110.1 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
O4 C19 C20 118.0(9) . .
O4 C19 Na1 49.1(4) . .
C20 C19 Na1 80.9(5) . .
O4 C19 H19A 107.8 . .
C20 C19 H19A 107.8 . .
Na1 C19 H19A 91.9 . .
O4 C19 H19B 107.8 . .
C20 C19 H19B 107.8 . .
Na1 C19 H19B 154.7 . .
H19A C19 H19B 107.1 . .
O3 C20 C19 106.3(5) . .
O3 C20 C20 49.7(3) . 4_575
C19 C20 C20 144.9(5) . 4_575
O3 C20 H20A 110.5 . .
C19 C20 H20A 110.5 . .
C20 C20 H20A 67.1 4_575 .
O3 C20 H20B 110.5 . .
C19 C20 H20B 110.5 . .
C20 C20 H20B 102.9 4_575 .
H20A C20 H20B 108.7 . .
O5 C17A C18A 112.1(6) . .
O5 C17A H17C 109.2 . .
C18A C17A H17C 109.2 . .
O5 C17A H17D 109.2 . .
C18A C17A H17D 109.2 . .
H17C C17A H17D 107.9 . .
C17A C18A O4 111.2(6) . .
C17A C18A H18C 109.4 . .
O4 C18A H18C 109.4 . .
C17A C18A H18D 109.4 . .
O4 C18A H18D 109.4 . .
H18C C18A H18D 108.0 . .
C20A C19A O4 108.8(7) . .
C20A C19A H19C 109.9 . .
O4 C19A H19C 109.9 . .
C20A C19A H19D 109.9 . .
O4 C19A H19D 109.9 . .
H19C C19A H19D 108.3 . .
O3 C20A C19A 112.9(7) . .
O3 C20A H20C 109.0 . .
C19A C20A H20C 109.0 . .
O3 C20A H20D 109.0 . .
C19A C20A H20D 109.0 . .
H20C C20A H20D 107.8 . .
C23 O6 C22 119.7(6) . .
C23 O6 Na1 109.2(5) . .
C22 O6 Na1 99.9(6) . .
C24 O7 C25 121.4(8) . .
C24 O7 Na1 112.2(6) . .
C25 O7 Na1 105.3(6) . .
C27 O8 C26 118.9(9) . .
C27 O8 Na1 113.8(7) . .
C26 O8 Na1 113.0(7) . .
C21 O9 C28 103.1(11) . .
C21 O9 Na1 115.7(6) . .
C28 O9 Na1 118.6(9) . .
O9 C21 C22 113.3(7) . .
O9 C21 H1A1 108.9 . .
C22 C21 H1A1 108.9 . .
O9 C21 H1A2 108.9 . .
C22 C21 H1A2 108.9 . .
H1A1 C21 H1A2 107.7 . .
O6 C22 C21 117.0(9) . .
O6 C22 H2A1 108.0 . .
C21 C22 H2A1 108.0 . .
O6 C22 H2A2 108.0 . .
C21 C22 H2A2 108.0 . .
H2A1 C22 H2A2 107.3 . .
C24 C23 O6 115.0(7) . .
C24 C23 H3A1 108.5 . .
O6 C23 H3A1 108.5 . .
C24 C23 H3A2 108.5 . .
O6 C23 H3A2 108.5 . .
H3A1 C23 H3A2 107.5 . .
C23 C24 O7 117.5(7) . .
C23 C24 H4A1 107.9 . .
O7 C24 H4A1 107.9 . .
C23 C24 H4A2 107.9 . .
O7 C24 H4A2 107.9 . .
H4A1 C24 H4A2 107.2 . .
C26 C25 O7 127.8(10) . .
C26 C25 H5A1 105.4 . .
O7 C25 H5A1 105.4 . .
C26 C25 H5A2 105.4 . .
O7 C25 H5A2 105.4 . .
H5A1 C25 H5A2 106.0 . .
C25 C26 O8 121.8(11) . .
C25 C26 H6A1 106.9 . .
O8 C26 H6A1 106.9 . .
C25 C26 H6A2 106.9 . .
O8 C26 H6A2 106.9 . .
H6A1 C26 H6A2 106.7 . .
O8 C27 C28 117.8(10) . .
O8 C27 H7A1 107.8 . .
C28 C27 H7A1 107.8 . .
O8 C27 H7A2 107.8 . .
C28 C27 H7A2 107.8 . .
H7A1 C27 H7A2 107.2 . .
C27 C28 O9 117.0(10) . .
C27 C28 H8A1 108.0 . .
O9 C28 H8A1 108.0 . .
C27 C28 H8A2 108.0 . .
O9 C28 H8A2 108.0 . .
H8A1 C28 H8A2 107.3 . .
C2B C1B H1B1 109.5 . .
C2B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C2B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
C1B C2B N1B 147.8(9) . .
C2C C1C H1C1 109.5 . .
C2C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
C2C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
C1C C2C N1C 148.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.311(2) .
C1 C1 1.439(4) 4_565
C1 C2 1.461(3) .
C2 C3 1.374(3) .
C2 C7 1.422(2) .
C3 C4 1.419(3) .
C3 H3 0.9300 .
C4 C5 1.366(4) .
C4 H4 0.9300 .
C5 C6 1.423(3) .
C5 H5 0.9300 .
C6 C7 1.395(4) .
C6 C5 1.423(3) 4_565
C7 C2 1.423(2) 4_565
C8 N2 1.308(2) .
C8 C8 1.445(4) 4_565
C8 C9 1.465(2) .
C9 C10 1.373(3) .
C9 C14 1.420(2) .
C10 C11 1.426(3) .
C10 H10 0.9300 .
C11 C12 1.368(3) .
C11 H11 0.9300 .
C12 C13 1.421(3) .
C12 H12 0.9300 .
C13 C14 1.404(4) .
C13 C12 1.421(3) 4_565
C14 C9 1.420(2) 4_565
C15 N3 1.132(4) .
C15 C16 1.456(5) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
B1 F2 1.375(3) .
B1 F1 1.388(3) .
B1 O1 1.482(3) .
B1 O2 1.490(3) .
N1 O1 1.376(2) .
N1 Co1 1.8791(16) .
N2 O2 1.371(2) .
N2 Co1 1.8870(16) .
N3 Co1 2.006(2) .
Na1 O9 2.357(4) .
Na1 O5 2.421(3) .
Na1 O3 2.429(2) .
Na1 O8 2.445(5) .
Na1 O7 2.464(5) .
Na1 O4 2.4743(18) .
Na1 O4 2.4743(18) 4_575
Na1 O6 2.590(6) .
Na1 C19 3.124(12) 4_575
Na1 C19 3.124(12) .
Co1 N1 1.8791(16) 4_565
Co1 N2 1.8869(16) 4_565
O3 C20 1.398(5) 4_575
O3 C20 1.398(5) .
O3 C20A 1.462(6) 4_575
O3 C20A 1.462(6) .
O4 C19 1.307(16) .
O4 C18 1.372(6) .
O4 C19A 1.470(13) .
O4 C18A 1.529(10) .
O5 C17A 1.225(8) 4_575
O5 C17A 1.225(8) .
O5 C17 1.582(9) .
O5 C17 1.582(9) 4_575
C17 C18 1.499(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.500(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C20 1.809(13) 4_575
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C17A C18A 1.488(12) .
C17A H17C 0.9700 .
C17A H17D 0.9700 .
C18A H18C 0.9700 .
C18A H18D 0.9700 .
C19A C20A 1.473(16) .
C19A H19C 0.9700 .
C19A H19D 0.9700 .
C20A H20C 0.9700 .
C20A H20D 0.9700 .
O6 C23 1.357(8) .
O6 C22 1.444(11) .
O7 C24 1.415(12) .
O7 C25 1.54(2) .
O8 C27 1.370(11) .
O8 C26 1.374(12) .
O9 C21 1.434(15) .
O9 C28 1.353(19) .
C21 C22 1.43(2) .
C21 H1A1 0.9700 .
C21 H1A2 0.9700 .
C22 H2A1 0.9700 .
C22 H2A2 0.9700 .
C23 C24 1.380(14) .
C23 H3A1 0.9700 .
C23 H3A2 0.9700 .
C24 H4A1 0.9700 .
C24 H4A2 0.9700 .
C25 C26 1.09(3) .
C25 H5A1 0.9700 .
C25 H5A2 0.9700 .
C26 H6A1 0.9700 .
C26 H6A2 0.9700 .
C27 C28 1.42(2) .
C27 H7A1 0.9700 .
C27 H7A2 0.9700 .
C28 H8A1 0.9700 .
C28 H8A2 0.9700 .
C1B C2B 1.421(17) .
C1B H1B1 0.9600 .
C1B H1B2 0.9600 .
C1B H1B3 0.9600 .
C2B N1B 1.429(12) .
C1C C2C 1.432(14) .
C1C H1C1 0.9600 .
C1C H1C2 0.9600 .
C1C H1C3 0.9600 .
C2C N1C 1.449(14) .
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
N1 C1 C2 C3 2.4(4) . .
C1 C1 C2 C3 177.1(2) 4_565 .
N1 C1 C2 C7 -175.2(2) . .
C1 C1 C2 C7 -0.50(16) 4_565 .
C7 C2 C3 C4 0.2(3) . .
C1 C2 C3 C4 -177.1(2) . .
C2 C3 C4 C5 0.5(3) . .
C3 C4 C5 C6 -0.6(4) . .
C4 C5 C6 C7 -0.2(4) . .
C4 C5 C6 C5 177.4(2) . 4_565
C5 C6 C7 C2 1.0(4) . .
C5 C6 C7 C2 -176.8(2) 4_565 .
C5 C6 C7 C2 176.8(2) . 4_565
C5 C6 C7 C2 -1.0(4) 4_565 4_565
C3 C2 C7 C6 -1.1(3) . .
C1 C2 C7 C6 177.0(2) . .
C3 C2 C7 C2 -177.24(14) . 4_565
C1 C2 C7 C2 0.9(3) . 4_565
N2 C8 C9 C10 -9.5(4) . .
C8 C8 C9 C10 -177.9(2) 4_565 .
N2 C8 C9 C14 167.6(2) . .
C8 C8 C9 C14 -0.79(16) 4_565 .
C14 C9 C10 C11 -1.7(3) . .
C8 C9 C10 C11 175.1(2) . .
C9 C10 C11 C12 0.2(3) . .
C10 C11 C12 C13 1.0(4) . .
C11 C12 C13 C14 -0.7(4) . .
C11 C12 C13 C12 -178.8(2) . 4_565
C12 C13 C14 C9 0.8(4) 4_565 4_565
C12 C13 C14 C9 -177.5(2) . 4_565
C12 C13 C14 C9 177.5(2) 4_565 .
C12 C13 C14 C9 -0.8(4) . .
C10 C9 C14 C13 2.0(4) . .
C8 C9 C14 C13 -175.6(2) . .
C10 C9 C14 C9 179.04(14) . 4_565
C8 C9 C14 C9 1.4(3) . 4_565
C1 C1 N1 O1 -172.75(10) 4_565 .
C2 C1 N1 O1 1.8(3) . .
C1 C1 N1 Co1 2.82(13) 4_565 .
C2 C1 N1 Co1 177.33(18) . .
C8 C8 N2 O2 172.66(10) 4_565 .
C9 C8 N2 O2 4.7(3) . .
C8 C8 N2 Co1 -1.04(13) 4_565 .
C9 C8 N2 Co1 -168.99(18) . .
C1 N1 O1 B1 -168.38(16) . .
Co1 N1 O1 B1 16.8(2) . .
F2 B1 O1 N1 -173.78(15) . .
F1 B1 O1 N1 65.0(2) . .
O2 B1 O1 N1 -58.5(2) . .
C8 N2 O2 B1 170.94(16) . .
Co1 N2 O2 B1 -16.4(2) . .
F2 B1 O2 N2 174.19(15) . .
F1 B1 O2 N2 -64.9(2) . .
O1 B1 O2 N2 58.5(2) . .
C1 N1 Co1 N1 -3.45(16) . 4_565
O1 N1 Co1 N1 171.42(11) . 4_565
C1 N1 Co1 N2 -81.8(2) . 4_565
O1 N1 Co1 N2 93.1(2) . 4_565
C1 N1 Co1 N2 -158.53(13) . .
O1 N1 Co1 N2 16.34(16) . .
C1 N1 Co1 N3 100.54(14) . .
O1 N1 Co1 N3 -84.59(16) . .
C8 N2 Co1 N1 156.34(13) . .
O2 N2 Co1 N1 -16.45(15) . .
C8 N2 Co1 N1 79.8(2) . 4_565
O2 N2 Co1 N1 -93.0(2) . 4_565
C8 N2 Co1 N2 1.27(16) . 4_565
O2 N2 Co1 N2 -171.52(11) . 4_565
C8 N2 Co1 N3 -97.97(13) . .
O2 N2 Co1 N3 89.23(15) . .
C17A O5 C17 C18 -169.5(6) 4_575 .
C17A O5 C17 C18 70.1(12) . .
C17 O5 C17 C18 -150.9(4) 4_575 .
Na1 O5 C17 C18 -33.3(8) . .
C19 O4 C18 C17 100.1(9) . .
C19A O4 C18 C17 87.7(8) . .
C18A O4 C18 C17 32.7(7) . .
Na1 O4 C18 C17 -50.3(8) . .
O5 C17 C18 O4 54.5(9) . .
C18 O4 C19 C20 -106.3(11) . .
C19A O4 C19 C20 -70(3) . .
C18A O4 C19 C20 -74.4(11) . .
Na1 O4 C19 C20 45.7(10) . .
C18 O4 C19 Na1 -152.0(9) . .
C19A O4 C19 Na1 -116(3) . .
C18A O4 C19 Na1 -120.1(6) . .
C20 O3 C20 C19 150.4(6) 4_575 .
C20A O3 C20 C19 165.3(7) 4_575 .
C20A O3 C20 C19 -53.1(8) . .
Na1 O3 C20 C19 39.2(8) . .
C20A O3 C20 C20 14.9(3) 4_575 4_575
C20A O3 C20 C20 156.5(4) . 4_575
Na1 O3 C20 C20 -111.2(3) . 4_575
O4 C19 C20 O3 -60.5(11) . .
Na1 C19 C20 O3 -27.3(5) . .
O4 C19 C20 C20 -19.7(17) . 4_575
Na1 C19 C20 C20 13.5(10) . 4_575
C17A O5 C17A C18A -113.7(8) 4_575 .
C17 O5 C17A C18A -39.5(10) . .
C17 O5 C17A C18A -85.9(7) 4_575 .
Na1 O5 C17A C18A 48.7(10) . .
O5 C17A C18A O4 -56.0(11) . .
C19 O4 C18A C17A 152.9(9) . .
C18 O4 C18A C17A -76.1(10) . .
C19A O4 C18A C17A 151.5(8) . .
Na1 O4 C18A C17A 33.0(8) . .
C19 O4 C19A C20A 41(3) . .
C18 O4 C19A C20A -168.0(7) . .
C18A O4 C19A C20A -142.8(8) . .
Na1 O4 C19A C20A -29.9(10) . .
C20 O3 C20A C19A 76.8(6) 4_575 .
C20 O3 C20A C19A 51.3(6) . .
C20A O3 C20A C19A 110.1(8) 4_575 .
Na1 O3 C20A C19A -51.0(6) . .
O4 C19A C20A O3 54.2(9) . .
C28 O9 C21 C22 -149.6(12) . .
Na1 O9 C21 C22 -18.6(8) . .
C23 O6 C22 C21 67.4(11) . .
Na1 O6 C22 C21 -51.5(8) . .
O9 C21 C22 O6 52.2(9) . .
C22 O6 C23 C24 -155.0(10) . .
Na1 O6 C23 C24 -40.9(9) . .
O6 C23 C24 O7 51.8(13) . .
C25 O7 C24 C23 94.1(13) . .
Na1 O7 C24 C23 -31.6(12) . .
C24 O7 C25 C26 -131.3(18) . .
Na1 O7 C25 C26 -2(2) . .
O7 C25 C26 O8 16(3) . .
C27 O8 C26 C25 116.4(18) . .
Na1 O8 C26 C25 -21(2) . .
C26 O8 C27 C28 -116.5(17) . .
Na1 O8 C27 C28 20.6(18) . .
O8 C27 C28 O9 -23(3) . .
C21 O9 C28 C27 142.8(19) . .
Na1 O9 C28 C27 14(3) . .
