#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033900.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_7033900
loop_
_publ_author_name
'Gupta, Sandeep K.'
'Kuppuswamy, Subramaniam'
'Walsh, James P. S.'
'McInnes, Eric J. L.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt
 phosphate framework exhibiting selective CO2 capture.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5587
_journal_page_last               5601
_journal_paper_doi               10.1039/c4dt03379e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H92 Co4 N8 O16 P4'
_chemical_formula_sum            'C68 H92 Co4 N8 O16 P4'
_chemical_formula_weight         1637.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.705(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3794(12)
_cell_length_b                   14.5450(4)
_cell_length_c                   19.9624(7)
_cell_measurement_reflns_used    11000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.9357
_cell_measurement_theta_min      4.9180
_cell_volume                     7925.6(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         4.93
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         16207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+1.3358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                10700
_reflns_number_total             16207
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt03379e2.cif
_cod_data_source_block           SKG097
_cod_depositor_comments
'Adding full bibliography for 7033896--7033902.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7033900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.557497(9) 0.498762(17) 0.203482(13) 0.01627(6) Uani 1 1 d .
Co2 Co 0.555711(10) 0.286969(18) 0.355586(14) 0.01884(7) Uani 1 1 d .
P1 P 0.561640(18) 0.50072(3) 0.36546(2) 0.01665(10) Uani 1 1 d .
P2 P 0.561806(19) 0.28421(3) 0.19857(3) 0.01865(10) Uani 1 1 d .
O1A O 0.58226(5) 0.51202(10) 0.30691(7) 0.0232(3) Uani 1 1 d .
O2A O 0.56964(6) 0.40600(10) 0.40019(7) 0.0246(3) Uani 1 1 d .
O3A O 0.50978(5) 0.53484(10) 0.34344(8) 0.0240(3) Uani 1 1 d .
O4A O 0.59493(5) 0.56268(9) 0.43278(7) 0.0191(3) Uani 1 1 d .
O1B O 0.56748(6) 0.37772(9) 0.16882(7) 0.0230(3) Uani 1 1 d .
O2B O 0.58274(6) 0.28216(10) 0.28045(7) 0.0237(3) Uani 1 1 d .
O3B O 0.51045(6) 0.24616(11) 0.16614(8) 0.0272(3) Uani 1 1 d .
O4B O 0.59398(6) 0.21382(9) 0.17233(7) 0.0227(3) Uani 1 1 d .
N1A N 0.59899(6) 0.58987(12) 0.17363(9) 0.0217(3) Uani 1 1 d .
N2A N 0.58538(11) 0.51155(18) 0.06767(12) 0.0550(7) Uani 1 1 d .
H2AA H 0.5730 0.4659 0.0845 0.066 Uiso 1 1 calc R
H2AB H 0.5868 0.5076 0.0245 0.066 Uiso 1 1 calc R
N1B N 0.59363(7) 0.18343(12) 0.42224(9) 0.0236(3) Uani 1 1 d .
N2B N 0.66616(8) 0.21982(16) 0.40706(11) 0.0400(5) Uani 1 1 d .
H2BA H 0.6512 0.2659 0.3790 0.048 Uiso 1 1 calc R
H2BB H 0.6973 0.2091 0.4159 0.048 Uiso 1 1 calc R
C1A C 0.61720(7) 0.64598(13) 0.42749(9) 0.0192(4) Uani 1 1 d .
C2A C 0.66469(8) 0.64250(15) 0.42694(10) 0.0239(4) Uani 1 1 d .
C3A C 0.68786(9) 0.72679(17) 0.42721(12) 0.0325(5) Uani 1 1 d .
H3AA H 0.7202 0.7275 0.4271 0.039 Uiso 1 1 calc R
C4A C 0.66421(10) 0.80913(18) 0.42770(13) 0.0384(6) Uani 1 1 d .
H4AA H 0.6805 0.8656 0.4280 0.046 Uiso 1 1 calc R
C5A C 0.61737(9) 0.80987(16) 0.42773(12) 0.0323(5) Uani 1 1 d .
H5AA H 0.6017 0.8670 0.4279 0.039 Uiso 1 1 calc R
C6A C 0.59234(8) 0.72760(14) 0.42750(10) 0.0229(4) Uani 1 1 d .
C7A C 0.68948(8) 0.55086(16) 0.42758(12) 0.0287(5) Uani 1 1 d .
H7AA H 0.6641 0.5085 0.3951 0.034 Uiso 1 1 calc R
C8A C 0.73085(9) 0.5567(2) 0.39872(13) 0.0399(6) Uani 1 1 d .
H8AA H 0.7186 0.5855 0.3509 0.060 Uiso 1 1 calc R
H8AB H 0.7428 0.4947 0.3951 0.060 Uiso 1 1 calc R
H8AC H 0.7577 0.5937 0.4316 0.060 Uiso 1 1 calc R
C9A C 0.70789(10) 0.50809(19) 0.50337(14) 0.0380(6) Uani 1 1 d .
H9AA H 0.6809 0.5051 0.5209 0.057 Uiso 1 1 calc R
H9AB H 0.7343 0.5460 0.5362 0.057 Uiso 1 1 calc R
H9AC H 0.7202 0.4459 0.5013 0.057 Uiso 1 1 calc R
C10A C 0.54064(8) 0.72934(15) 0.42654(11) 0.0271(4) Uani 1 1 d .
H10A H 0.5311 0.6647 0.4324 0.032 Uiso 1 1 calc R
C11A C 0.53649(15) 0.7861(3) 0.4884(2) 0.0815(14) Uani 1 1 d .
H11A H 0.5599 0.7631 0.5343 0.122 Uiso 1 1 calc R
H11B H 0.5032 0.7810 0.4882 0.122 Uiso 1 1 calc R
H11C H 0.5437 0.8507 0.4823 0.122 Uiso 1 1 calc R
C12A C 0.50552(11) 0.7643(2) 0.35367(18) 0.0562(8) Uani 1 1 d .
H12A H 0.5067 0.7232 0.3154 0.084 Uiso 1 1 calc R
H12B H 0.5152 0.8264 0.3453 0.084 Uiso 1 1 calc R
H12C H 0.4721 0.7656 0.3535 0.084 Uiso 1 1 calc R
C13A C 0.60195(9) 0.58686(18) 0.10770(11) 0.0314(5) Uani 1 1 d .
C14A C 0.62239(10) 0.6606(2) 0.08264(13) 0.0428(6) Uani 1 1 d .
H14A H 0.6236 0.6587 0.0358 0.051 Uiso 1 1 calc R
C15A C 0.64047(10) 0.7350(2) 0.12643(16) 0.0445(7) Uani 1 1 d .
H15A H 0.6539 0.7855 0.1098 0.053 Uiso 1 1 calc R
C16A C 0.63913(9) 0.73650(17) 0.19559(15) 0.0376(6) Uani 1 1 d .
H16A H 0.6524 0.7867 0.2272 0.045 Uiso 1 1 calc R
C17A C 0.61808(8) 0.66335(15) 0.21663(12) 0.0269(4) Uani 1 1 d .
H17A H 0.6168 0.6642 0.2635 0.032 Uiso 1 1 calc R
C1B C 0.63681(8) 0.17125(15) 0.21868(11) 0.0259(4) Uani 1 1 d .
C2B C 0.63157(10) 0.08611(16) 0.24858(12) 0.0315(5) Uani 1 1 d .
C3B C 0.67485(11) 0.04219(19) 0.29140(14) 0.0438(7) Uani 1 1 d .
H3BA H 0.6732 -0.0155 0.3126 0.053 Uiso 1 1 calc R
C4B C 0.71988(12) 0.0811(2) 0.30335(16) 0.0527(8) Uani 1 1 d .
H4BA H 0.7488 0.0500 0.3326 0.063 Uiso 1 1 calc R
C5B C 0.72341(10) 0.1651(2) 0.27317(15) 0.0469(7) Uani 1 1 d .
H5BA H 0.7548 0.1910 0.2822 0.056 Uiso 1 1 calc R
C6B C 0.68143(9) 0.21236(17) 0.22954(13) 0.0330(5) Uani 1 1 d .
C7B C 0.58108(10) 0.04611(16) 0.23302(13) 0.0359(5) Uani 1 1 d .
H7BA H 0.5593 0.0976 0.2358 0.043 Uiso 1 1 calc R
C8B C 0.55980(13) 0.00699(19) 0.15655(15) 0.0499(8) Uani 1 1 d .
H8BA H 0.5589 0.0553 0.1218 0.075 Uiso 1 1 calc R
H8BB H 0.5265 -0.0156 0.1467 0.075 Uiso 1 1 calc R
H8BC H 0.5804 -0.0438 0.1521 0.075 Uiso 1 1 calc R
C9B C 0.58019(13) -0.02692(19) 0.28791(15) 0.0468(7) Uani 1 1 d .
H9BA H 0.5947 -0.0015 0.3367 0.070 Uiso 1 1 calc R
H9BB H 0.5990 -0.0807 0.2837 0.070 Uiso 1 1 calc R
H9BC H 0.5462 -0.0452 0.2783 0.070 Uiso 1 1 calc R
C10B C 0.68474(10) 0.30489(18) 0.19652(15) 0.0391(6) Uani 1 1 d .
H10B H 0.6509 0.3218 0.1634 0.047 Uiso 1 1 calc R
C11B C 0.70193(16) 0.3789(2) 0.2538(2) 0.0699(10) Uani 1 1 d .
H11D H 0.6806 0.3797 0.2817 0.105 Uiso 1 1 calc R
H11E H 0.7006 0.4388 0.2307 0.105 Uiso 1 1 calc R
H11F H 0.7357 0.3660 0.2860 0.105 Uiso 1 1 calc R
C12B C 0.71673(13) 0.3004(2) 0.15102(19) 0.0602(9) Uani 1 1 d .
H12D H 0.7041 0.2528 0.1140 0.090 Uiso 1 1 calc R
H12E H 0.7505 0.2855 0.1821 0.090 Uiso 1 1 calc R
H12F H 0.7161 0.3600 0.1278 0.090 Uiso 1 1 calc R
C13B C 0.64103(9) 0.16496(16) 0.43695(11) 0.0300(5) Uani 1 1 d .
C14B C 0.66489(10) 0.09183(19) 0.48414(14) 0.0410(6) Uani 1 1 d .
H14B H 0.6986 0.0796 0.4948 0.049 Uiso 1 1 calc R
C15B C 0.63875(11) 0.03969(18) 0.51375(14) 0.0426(6) Uani 1 1 d .
H15B H 0.6543 -0.0090 0.5458 0.051 Uiso 1 1 calc R
C16B C 0.58947(11) 0.05733(16) 0.49735(13) 0.0379(6) Uani 1 1 d .
H16B H 0.5707 0.0209 0.5172 0.045 Uiso 1 1 calc R
C17B C 0.56845(9) 0.12913(15) 0.45157(11) 0.0298(5) Uani 1 1 d .
H17B H 0.5346 0.1412 0.4399 0.036 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
O3A Co1 O1A 114.05(6) 2_655 .
O3A Co1 O1B 109.62(6) 2_655 .
O1A Co1 O1B 115.02(6) . .
O3A Co1 N1A 107.42(7) 2_655 .
O1A Co1 N1A 102.65(6) . .
O1B Co1 N1A 107.38(7) . .
O2A Co2 O3B 114.03(7) . 2_655
O2A Co2 O2B 108.24(6) . .
O3B Co2 O2B 118.89(6) 2_655 .
O2A Co2 N1B 113.00(7) . .
O3B Co2 N1B 100.46(7) 2_655 .
O2B Co2 N1B 101.31(7) . .
O3A P1 O1A 112.97(8) . .
O3A P1 O2A 113.63(9) . .
O1A P1 O2A 114.36(9) . .
O3A P1 O4A 107.19(8) . .
O1A P1 O4A 106.90(8) . .
O2A P1 O4A 100.51(7) . .
O3B P2 O1B 113.43(9) . .
O3B P2 O2B 113.39(9) . .
O1B P2 O2B 112.29(8) . .
O3B P2 O4B 103.98(8) . .
O1B P2 O4B 106.28(8) . .
O2B P2 O4B 106.59(8) . .
P1 O1A Co1 135.79(9) . .
P1 O2A Co2 129.40(9) . .
P1 O3A Co1 143.15(9) . 2_655
C1A O4A P1 125.24(11) . .
P2 O1B Co1 128.06(9) . .
P2 O2B Co2 135.44(10) . .
P2 O3B Co2 138.62(10) . 2_655
C1B O4B P2 124.00(12) . .
C13A N1A C17A 118.78(19) . .
C13A N1A Co1 121.73(15) . .
C17A N1A Co1 118.74(14) . .
C13A N2A H2AA 120.0 . .
C13A N2A H2AB 120.0 . .
H2AA N2A H2AB 120.0 . .
C13B N1B C17B 118.55(19) . .
C13B N1B Co2 124.20(15) . .
C17B N1B Co2 117.22(15) . .
C13B N2B H2BA 120.0 . .
C13B N2B H2BB 120.0 . .
H2BA N2B H2BB 120.0 . .
C6A C1A O4A 118.53(18) . .
C6A C1A C2A 123.68(19) . .
O4A C1A C2A 117.67(18) . .
C1A C2A C3A 116.9(2) . .
C1A C2A C7A 120.56(19) . .
C3A C2A C7A 122.5(2) . .
C4A C3A C2A 120.8(2) . .
C4A C3A H3AA 119.6 . .
C2A C3A H3AA 119.6 . .
C5A C4A C3A 120.7(2) . .
C5A C4A H4AA 119.7 . .
C3A C4A H4AA 119.7 . .
C4A C5A C6A 121.1(2) . .
C4A C5A H5AA 119.5 . .
C6A C5A H5AA 119.5 . .
C1A C6A C5A 116.9(2) . .
C1A C6A C10A 122.57(18) . .
C5A C6A C10A 120.6(2) . .
C2A C7A C8A 113.2(2) . .
C2A C7A C9A 110.92(19) . .
C8A C7A C9A 110.75(19) . .
C2A C7A H7AA 107.2 . .
C8A C7A H7AA 107.2 . .
C9A C7A H7AA 107.2 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C7A C9A H9AA 109.5 . .
C7A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C7A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C6A C10A C12A 109.9(2) . .
C6A C10A C11A 112.3(2) . .
C12A C10A C11A 111.2(3) . .
C6A C10A H10A 107.8 . .
C12A C10A H10A 107.8 . .
C11A C10A H10A 107.8 . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10A C12A H12A 109.5 . .
C10A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
N2A C13A N1A 117.9(2) . .
N2A C13A C14A 121.4(2) . .
N1A C13A C14A 120.7(2) . .
C15A C14A C13A 119.4(2) . .
C15A C14A H14A 120.3 . .
C13A C14A H14A 120.3 . .
C14A C15A C16A 119.9(2) . .
C14A C15A H15A 120.1 . .
C16A C15A H15A 120.1 . .
C17A C16A C15A 118.1(2) . .
C17A C16A H16A 120.9 . .
C15A C16A H16A 120.9 . .
N1A C17A C16A 123.0(2) . .
N1A C17A H17A 118.5 . .
C16A C17A H17A 118.5 . .
C6B C1B O4B 118.70(19) . .
C6B C1B C2B 124.0(2) . .
O4B C1B C2B 117.2(2) . .
C3B C2B C1B 116.4(2) . .
C3B C2B C7B 123.4(2) . .
C1B C2B C7B 120.2(2) . .
C4B C3B C2B 121.1(3) . .
C4B C3B H3BA 119.4 . .
C2B C3B H3BA 119.4 . .
C3B C4B C5B 120.7(3) . .
C3B C4B H4BA 119.7 . .
C5B C4B H4BA 119.7 . .
C4B C5B C6B 121.0(3) . .
C4B C5B H5BA 119.5 . .
C6B C5B H5BA 119.5 . .
C1B C6B C5B 116.8(2) . .
C1B C6B C10B 121.6(2) . .
C5B C6B C10B 121.5(2) . .
C2B C7B C8B 110.8(2) . .
C2B C7B C9B 113.2(2) . .
C8B C7B C9B 110.3(2) . .
C2B C7B H7BA 107.4 . .
C8B C7B H7BA 107.4 . .
C9B C7B H7BA 107.4 . .
C7B C8B H8BA 109.5 . .
C7B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C7B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C7B C9B H9BA 109.5 . .
C7B C9B H9BB 109.5 . .
H9BA C9B H9BB 109.5 . .
C7B C9B H9BC 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C11B C10B C6B 111.1(2) . .
C11B C10B C12B 111.8(3) . .
C6B C10B C12B 111.8(2) . .
C11B C10B H10B 107.3 . .
C6B C10B H10B 107.3 . .
C12B C10B H10B 107.3 . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C10B C12B H12D 109.5 . .
C10B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C10B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N1B C13B N2B 118.2(2) . .
N1B C13B C14B 120.9(2) . .
N2B C13B C14B 120.9(2) . .
C15B C14B C13B 119.1(2) . .
C15B C14B H14B 120.5 . .
C13B C14B H14B 120.5 . .
C14B C15B C16B 120.2(2) . .
C14B C15B H15B 119.9 . .
C16B C15B H15B 119.9 . .
C17B C16B C15B 118.1(2) . .
C17B C16B H16B 121.0 . .
C15B C16B H16B 121.0 . .
N1B C17B C16B 123.2(2) . .
N1B C17B H17B 118.4 . .
C16B C17B H17B 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3A 1.9210(14) 2_655
Co1 O1A 1.9282(13) .
Co1 O1B 1.9531(14) .
Co1 N1A 2.0333(17) .
Co2 O2A 1.9205(14) .
Co2 O3B 1.9224(16) 2_655
Co2 O2B 1.9407(14) .
Co2 N1B 2.0453(17) .
P1 O3A 1.5052(15) .
P1 O1A 1.5114(14) .
P1 O2A 1.5211(15) .
P1 O4A 1.6132(14) .
P2 O3B 1.5097(16) .
P2 O1B 1.5177(15) .
P2 O2B 1.5188(15) .
P2 O4B 1.6070(14) .
O3A Co1 1.9209(14) 2_655
O4A C1A 1.400(2) .
O3B Co2 1.9224(16) 2_655
O4B C1B 1.401(3) .
N1A C13A 1.351(3) .
N1A C17A 1.356(3) .
N2A C13A 1.337(3) .
N2A H2AA 0.8800 .
N2A H2AB 0.8800 .
N1B C13B 1.340(3) .
N1B C17B 1.354(3) .
N2B C13B 1.365(3) .
N2B H2BA 0.8800 .
N2B H2BB 0.8800 .
C1A C6A 1.394(3) .
C1A C2A 1.400(3) .
C2A C3A 1.401(3) .
C2A C7A 1.517(3) .
C3A C4A 1.387(4) .
C3A H3AA 0.9500 .
C4A C5A 1.376(4) .
C4A H4AA 0.9500 .
C5A C6A 1.404(3) .
C5A H5AA 0.9500 .
C6A C10A 1.512(3) .
C7A C8A 1.528(3) .
C7A C9A 1.537(3) .
C7A H7AA 1.0000 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A C12A 1.526(4) .
C10A C11A 1.527(4) .
C10A H10A 1.0000 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A C14A 1.408(3) .
C14A C15A 1.369(4) .
C14A H14A 0.9500 .
C15A C16A 1.396(4) .
C15A H15A 0.9500 .
C16A C17A 1.372(3) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C1B C6B 1.383(3) .
C1B C2B 1.408(3) .
C2B C3B 1.397(4) .
C2B C7B 1.515(4) .
C3B C4B 1.376(4) .
C3B H3BA 0.9500 .
C4B C5B 1.382(4) .
C4B H4BA 0.9500 .
C5B C6B 1.399(3) .
C5B H5BA 0.9500 .
C6B C10B 1.517(4) .
C7B C8B 1.529(4) .
C7B C9B 1.533(3) .
C7B H7BA 1.0000 .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B C11B 1.514(5) .
C10B C12B 1.531(4) .
C10B H10B 1.0000 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B C14B 1.422(3) .
C14B C15B 1.360(4) .
C14B H14B 0.9500 .
C15B C16B 1.385(4) .
C15B H15B 0.9500 .
C16B C17B 1.375(3) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2AA O1B 0.88 2.17 2.988(3) 154.3 .
N2A H2AB O4A 0.88 2.19 3.009(2) 155.6 6_565
N2A H2AB O2A 0.88 2.66 3.418(3) 145.3 6_565
N2B H2BA O2B 0.88 2.25 2.939(3) 135.5 .
C7A H7AA O1A 1.00 2.40 3.230(3) 140.2 .
C10A H10A O3A 1.00 2.51 3.235(3) 129.3 .
C10B H10B O1B 1.00 2.62 3.448(3) 139.9 .
C11A H11A O4B 0.98 2.58 3.428(4) 144.6 6_566
C8B H8BA O4B 0.98 2.57 3.150(3) 117.6 .
C17B H17B O3B 0.95 2.55 3.125(3) 119.3 2_655
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
O3A P1 O1A Co1 -38.87(16) . .
O2A P1 O1A Co1 93.18(14) . .
O4A P1 O1A Co1 -156.52(12) . .
O3A Co1 O1A P1 35.29(15) 2_655 .
O1B Co1 O1A P1 -92.59(14) . .
N1A Co1 O1A P1 151.14(13) . .
O3A P1 O2A Co2 80.92(13) . .
O1A P1 O2A Co2 -50.81(15) . .
O4A P1 O2A Co2 -164.92(11) . .
O3B Co2 O2A P1 -85.57(13) 2_655 .
O2B Co2 O2A P1 49.16(14) . .
N1B Co2 O2A P1 160.53(11) . .
O1A P1 O3A Co1 87.38(17) . 2_655
O2A P1 O3A Co1 -45.02(18) . 2_655
O4A P1 O3A Co1 -155.13(14) . 2_655
O3A P1 O4A C1A -88.02(16) . .
O1A P1 O4A C1A 33.37(17) . .
O2A P1 O4A C1A 153.02(16) . .
O3B P2 O1B Co1 88.42(12) . .
O2B P2 O1B Co1 -41.77(14) . .
O4B P2 O1B Co1 -157.94(10) . .
O3A Co1 O1B P2 -88.96(12) 2_655 .
O1A Co1 O1B P2 41.11(14) . .
N1A Co1 O1B P2 154.65(11) . .
O3B P2 O2B Co2 -28.17(16) . .
O1B P2 O2B Co2 102.04(13) . .
O4B P2 O2B Co2 -141.96(12) . .
O2A Co2 O2B P2 -106.60(13) . .
O3B Co2 O2B P2 25.59(15) 2_655 .
N1B Co2 O2B P2 134.36(13) . .
O1B P2 O3B Co2 -46.81(17) . 2_655
O2B P2 O3B Co2 82.82(16) . 2_655
O4B P2 O3B Co2 -161.82(13) . 2_655
O3B P2 O4B C1B -128.18(17) . .
O1B P2 O4B C1B 111.85(17) . .
O2B P2 O4B C1B -8.11(18) . .
O3A Co1 N1A C13A -75.86(18) 2_655 .
O1A Co1 N1A C13A 163.60(17) . .
O1B Co1 N1A C13A 41.97(19) . .
O3A Co1 N1A C17A 94.09(16) 2_655 .
O1A Co1 N1A C17A -26.44(17) . .
O1B Co1 N1A C17A -148.07(15) . .
O2A Co2 N1B C13B -77.37(18) . .
O3B Co2 N1B C13B 160.75(17) 2_655 .
O2B Co2 N1B C13B 38.20(18) . .
O2A Co2 N1B C17B 104.38(16) . .
O3B Co2 N1B C17B -17.50(16) 2_655 .
O2B Co2 N1B C17B -140.05(15) . .
P1 O4A C1A C6A 93.51(19) . .
P1 O4A C1A C2A -90.32(19) . .
C6A C1A C2A C3A 0.7(3) . .
O4A C1A C2A C3A -175.24(17) . .
C6A C1A C2A C7A 179.51(18) . .
O4A C1A C2A C7A 3.5(3) . .
C1A C2A C3A C4A -0.3(3) . .
C7A C2A C3A C4A -179.0(2) . .
C2A C3A C4A C5A -0.2(4) . .
C3A C4A C5A C6A 0.2(4) . .
O4A C1A C6A C5A 175.23(17) . .
C2A C1A C6A C5A -0.7(3) . .
O4A C1A C6A C10A -5.4(3) . .
C2A C1A C6A C10A 178.69(18) . .
C4A C5A C6A C1A 0.2(3) . .
C4A C5A C6A C10A -179.2(2) . .
C1A C2A C7A C8A 158.13(19) . .
C3A C2A C7A C8A -23.2(3) . .
C1A C2A C7A C9A -76.7(2) . .
C3A C2A C7A C9A 102.1(2) . .
C1A C6A C10A C12A -109.9(2) . .
C5A C6A C10A C12A 69.4(3) . .
C1A C6A C10A C11A 125.7(3) . .
C5A C6A C10A C11A -54.9(3) . .
C17A N1A C13A N2A 176.3(2) . .
Co1 N1A C13A N2A -13.7(3) . .
C17A N1A C13A C14A -3.0(3) . .
Co1 N1A C13A C14A 166.98(19) . .
N2A C13A C14A C15A -177.7(3) . .
N1A C13A C14A C15A 1.6(4) . .
C13A C14A C15A C16A 0.9(4) . .
C14A C15A C16A C17A -1.9(4) . .
C13A N1A C17A C16A 2.0(3) . .
Co1 N1A C17A C16A -168.30(19) . .
C15A C16A C17A N1A 0.5(4) . .
P2 O4B C1B C6B -93.4(2) . .
P2 O4B C1B C2B 89.8(2) . .
C6B C1B C2B C3B -0.2(3) . .
O4B C1B C2B C3B 176.49(19) . .
C6B C1B C2B C7B -179.4(2) . .
O4B C1B C2B C7B -2.8(3) . .
C1B C2B C3B C4B 0.2(4) . .
C7B C2B C3B C4B 179.4(2) . .
C2B C3B C4B C5B 0.0(4) . .
C3B C4B C5B C6B -0.3(5) . .
O4B C1B C6B C5B -176.7(2) . .
C2B C1B C6B C5B 0.0(3) . .
O4B C1B C6B C10B 4.1(3) . .
C2B C1B C6B C10B -179.3(2) . .
C4B C5B C6B C1B 0.3(4) . .
C4B C5B C6B C10B 179.5(3) . .
C3B C2B C7B C8B -104.0(3) . .
C1B C2B C7B C8B 75.2(3) . .
C3B C2B C7B C9B 20.5(3) . .
C1B C2B C7B C9B -160.3(2) . .
C1B C6B C10B C11B 109.8(3) . .
C5B C6B C10B C11B -69.4(3) . .
C1B C6B C10B C12B -124.5(3) . .
C5B C6B C10B C12B 56.3(4) . .
C17B N1B C13B N2B 179.8(2) . .
Co2 N1B C13B N2B 1.6(3) . .
C17B N1B C13B C14B -2.0(3) . .
Co2 N1B C13B C14B 179.79(17) . .
N1B C13B C14B C15B 0.8(4) . .
N2B C13B C14B C15B 178.9(2) . .
C13B C14B C15B C16B 0.7(4) . .
C14B C15B C16B C17B -0.9(4) . .
C13B N1B C17B C16B 1.8(3) . .
Co2 N1B C17B C16B -179.83(18) . .
C15B C16B C17B N1B -0.4(4) . .
