#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211090.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_7211090
loop_
_publ_author_name
'Ma, Yun-Sheng'
'Cai, Wang-Shui'
'Chen, Bin'
'Chang, Jian-Yu'
'Tang, Xiao-Yan'
'Yuan, Rong-Xin'
_publ_section_title
;
 Four coordination clusters using fluorenyl and carbazyl phosphonates as
 ligands
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7615
_journal_paper_doi               10.1039/c3ce41212a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C90 H86 Co4 N6 O18 P4'
_chemical_formula_sum            'C90 H86 Co4 N6 O18 P4'
_chemical_formula_weight         1899.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.201(6)
_cell_length_b                   23.969(12)
_cell_length_c                   18.375(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4503(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5414
_reflns_number_total             7760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41212a.txt
_cod_data_source_block           co
_cod_original_cell_volume        4503(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.53790(5) 0.896652(19) 0.61703(3) 0.03611(15) Uani 1 1 d .
Co2 Co 0.23837(5) 1.08742(2) 0.49262(3) 0.03901(16) Uani 1 1 d .
P1 P 0.48613(10) 1.02436(4) 0.65798(6) 0.0337(2) Uani 1 1 d .
P2 P 0.55695(11) 0.81955(4) 0.47388(7) 0.0415(3) Uani 1 1 d .
O1 O 0.3450(2) 1.03034(10) 0.57918(14) 0.0382(6) Uani 1 1 d .
O2 O 0.5245(2) 0.96393(9) 0.67983(15) 0.0382(6) Uani 1 1 d .
O3 O 0.5817(2) 1.05788(10) 0.64598(15) 0.0404(6) Uani 1 1 d .
O4 O 0.5508(3) 0.82919(10) 0.55216(16) 0.0471(7) Uani 1 1 d .
O5 O 0.4339(3) 0.84196(11) 0.38979(17) 0.0529(7) Uani 1 1 d .
H5A H 0.4250 0.8752 0.3740 0.079 Uiso 1 1 d R
O6 O 0.6817(3) 0.83978(10) 0.48269(17) 0.0486(7) Uani 1 1 d .
O7 O 0.3170(3) 1.06352(10) 0.39907(16) 0.0420(6) Uani 1 1 d .
O8 O 0.1247(3) 1.05088(13) 0.37760(17) 0.0559(8) Uani 1 1 d .
O9 O 0.3877(3) 0.93663(11) 0.49520(16) 0.0436(6) Uani 1 1 d D
H9A H 0.374(4) 0.9672(11) 0.513(2) 0.065 Uiso 1 1 d D
H9B H 0.410(4) 0.9337(16) 0.459(2) 0.065 Uiso 1 1 d D
N1 N 0.6877(3) 0.86051(13) 0.7409(2) 0.0467(8) Uani 1 1 d .
N2 N 0.3948(3) 0.85027(13) 0.6306(2) 0.0441(8) Uani 1 1 d .
N3 N 0.0903(3) 1.10458(13) 0.5138(2) 0.0424(8) Uani 1 1 d .
C1 C 0.3995(4) 1.02262(15) 0.7696(2) 0.0381(9) Uani 1 1 d .
C2 C 0.2658(4) 1.01936(17) 0.7201(3) 0.0473(10) Uani 1 1 d .
H2 H 0.2184 1.0374 0.6667 0.057 Uiso 1 1 calc R
C3 C 0.2016(5) 0.9889(2) 0.7503(3) 0.0635(13) Uani 1 1 d .
H3 H 0.1108 0.9870 0.7171 0.076 Uiso 1 1 calc R
C4 C 0.2712(6) 0.9615(2) 0.8288(3) 0.0737(15) Uani 1 1 d .
H4 H 0.2269 0.9409 0.8480 0.088 Uiso 1 1 calc R
C5 C 0.4060(6) 0.96425(19) 0.8793(3) 0.0692(14) Uani 1 1 d .
H5 H 0.4525 0.9458 0.9325 0.083 Uiso 1 1 calc R
C6 C 0.4716(4) 0.99480(16) 0.8502(2) 0.0481(10) Uani 1 1 d .
C7 C 0.6094(4) 1.00793(18) 0.8908(2) 0.0508(11) Uani 1 1 d .
C8 C 0.7181(6) 0.9926(2) 0.9718(3) 0.0818(17) Uani 1 1 d .
H8 H 0.7095 0.9685 1.0081 0.098 Uiso 1 1 calc R
C9 C 0.8372(7) 1.0141(3) 0.9963(4) 0.100(2) Uani 1 1 d .
H9 H 0.9100 1.0047 1.0504 0.120 Uiso 1 1 calc R
C10 C 0.8528(5) 1.0488(3) 0.9437(4) 0.090(2) Uani 1 1 d .
H10 H 0.9354 1.0627 0.9626 0.108 Uiso 1 1 calc R
C11 C 0.7452(5) 1.0640(2) 0.8612(3) 0.0692(14) Uani 1 1 d .
H11 H 0.7555 1.0874 0.8250 0.083 Uiso 1 1 calc R
C12 C 0.6236(4) 1.04303(17) 0.8357(2) 0.0467(10) Uani 1 1 d .
C13 C 0.4903(4) 1.05461(14) 0.7525(2) 0.0358(8) Uani 1 1 d .
C14 C 0.4602(4) 1.11757(16) 0.7385(3) 0.0491(10) Uani 1 1 d .
H14A H 0.3776 1.1233 0.6848 0.074 Uiso 1 1 calc R
H14B H 0.5278 1.1363 0.7362 0.074 Uiso 1 1 calc R
H14C H 0.4565 1.1323 0.7857 0.074 Uiso 1 1 calc R
C15 C 0.4279(5) 0.71826(16) 0.4413(3) 0.0521(11) Uani 1 1 d .
C16 C 0.2980(5) 0.73046(19) 0.3814(3) 0.0648(13) Uani 1 1 d .
H16 H 0.2747 0.7586 0.3407 0.078 Uiso 1 1 calc R
C17 C 0.2019(6) 0.6998(2) 0.3831(4) 0.0857(17) Uani 1 1 d .
H17 H 0.1139 0.7077 0.3435 0.103 Uiso 1 1 calc R
C18 C 0.2370(7) 0.6582(2) 0.4428(5) 0.093(2) Uani 1 1 d .
H18 H 0.1718 0.6383 0.4430 0.112 Uiso 1 1 calc R
C19 C 0.3650(7) 0.6450(2) 0.5022(4) 0.0811(18) Uani 1 1 d .
H19 H 0.3873 0.6164 0.5422 0.097 Uiso 1 1 calc R
C20 C 0.4609(6) 0.67575(18) 0.5011(3) 0.0619(13) Uani 1 1 d .
C21 C 0.6027(6) 0.67132(17) 0.5532(3) 0.0656(14) Uani 1 1 d .
C22 C 0.6892(8) 0.6337(2) 0.6199(4) 0.0908(19) Uani 1 1 d .
H22 H 0.6557 0.6057 0.6375 0.109 Uiso 1 1 calc R
C23 C 0.8195(8) 0.6384(3) 0.6580(4) 0.104(2) Uani 1 1 d .
H23 H 0.8745 0.6130 0.7008 0.125 Uiso 1 1 calc R
C24 C 0.8737(6) 0.6803(3) 0.6349(4) 0.0928(18) Uani 1 1 d .
H24 H 0.9640 0.6837 0.6636 0.111 Uiso 1 1 calc R
C25 C 0.7903(6) 0.7177(2) 0.5674(3) 0.0687(14) Uani 1 1 d .
H25 H 0.8250 0.7452 0.5499 0.082 Uiso 1 1 calc R
C26 C 0.6578(5) 0.71282(16) 0.5280(3) 0.0524(11) Uani 1 1 d .
C27 C 0.5491(4) 0.74502(15) 0.4518(2) 0.0447(10) Uani 1 1 d .
C28 C 0.5524(4) 0.73562(17) 0.3689(3) 0.0555(11) Uani 1 1 d .
H28A H 0.6338 0.7491 0.3792 0.083 Uiso 1 1 calc R
H28B H 0.4813 0.7555 0.3208 0.083 Uiso 1 1 calc R
H28C H 0.5441 0.6965 0.3556 0.083 Uiso 1 1 calc R
C29 C 0.7552(5) 0.8157(2) 0.7456(3) 0.0764(15) Uani 1 1 d .
H29 H 0.7375 0.7996 0.6941 0.092 Uiso 1 1 calc R
C30 C 0.8493(6) 0.7921(3) 0.8222(5) 0.104(2) Uani 1 1 d .
H30 H 0.8927 0.7602 0.8222 0.124 Uiso 1 1 calc R
C31 C 0.8798(6) 0.8148(3) 0.8985(4) 0.096(2) Uani 1 1 d .
H31 H 0.9461 0.7998 0.9511 0.115 Uiso 1 1 calc R
C32 C 0.8112(5) 0.8602(2) 0.8964(3) 0.0784(15) Uani 1 1 d .
H32 H 0.8272 0.8761 0.9475 0.094 Uiso 1 1 calc R
C33 C 0.7177(4) 0.88200(19) 0.8168(3) 0.0586(12) Uani 1 1 d .
H33 H 0.6725 0.9136 0.8158 0.070 Uiso 1 1 calc R
C34 C 0.3537(5) 0.79967(18) 0.5965(3) 0.0613(12) Uani 1 1 d .
H34 H 0.3854 0.7846 0.5648 0.074 Uiso 1 1 calc R
C35 C 0.2675(5) 0.7685(2) 0.6054(3) 0.0813(16) Uani 1 1 d .
H35 H 0.2429 0.7330 0.5813 0.098 Uiso 1 1 calc R
C36 C 0.2181(5) 0.7908(2) 0.6505(3) 0.0738(14) Uani 1 1 d .
H36 H 0.1562 0.7714 0.6553 0.089 Uiso 1 1 calc R
C37 C 0.2613(5) 0.8417(2) 0.6882(3) 0.0659(13) Uani 1 1 d .
H37 H 0.2325 0.8571 0.7214 0.079 Uiso 1 1 calc R
C38 C 0.3485(4) 0.87003(17) 0.6763(3) 0.0511(11) Uani 1 1 d .
H38 H 0.3767 0.9050 0.7018 0.061 Uiso 1 1 calc R
C39 C 0.0965(5) 1.14524(19) 0.5662(3) 0.0631(12) Uani 1 1 d .
H39 H 0.1633 1.1715 0.5877 0.076 Uiso 1 1 calc R
C40 C 0.0054(5) 1.1491(2) 0.5891(3) 0.0773(15) Uani 1 1 d .
H40 H 0.0135 1.1769 0.6269 0.093 Uiso 1 1 calc R
C41 C -0.0957(5) 1.1123(2) 0.5562(3) 0.0683(13) Uani 1 1 d .
H41 H -0.1572 1.1145 0.5711 0.082 Uiso 1 1 calc R
C42 C -0.1042(4) 1.07209(19) 0.5009(3) 0.0564(11) Uani 1 1 d .
H42 H -0.1726 1.0465 0.4768 0.068 Uiso 1 1 calc R
C43 C -0.0113(4) 1.06976(17) 0.4812(3) 0.0501(10) Uani 1 1 d .
H43 H -0.0193 1.0423 0.4428 0.060 Uiso 1 1 calc R
C45 C 0.2016(4) 1.04703(16) 0.3505(2) 0.0438(9) Uani 1 1 d .
C46 C 0.1489(5) 1.0221(2) 0.2629(3) 0.0671(13) Uani 1 1 d .
H46A H 0.0880 1.0475 0.2189 0.101 Uiso 1 1 calc R
H46B H 0.1051 0.9877 0.2582 0.101 Uiso 1 1 calc R
H46C H 0.2195 1.0150 0.2554 0.101 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'
Co Co 0.3494 0.9721 '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'
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 Co1 O4 179.29(9) . .
O2 Co1 O7 93.01(10) . 3_676
O4 Co1 O7 86.62(10) . 3_676
O2 Co1 N1 90.23(11) . .
O4 Co1 N1 90.39(12) . .
O7 Co1 N1 92.04(12) 3_676 .
O2 Co1 O9 87.23(10) . .
O4 Co1 O9 92.15(10) . .
O7 Co1 O9 87.61(10) 3_676 .
N1 Co1 O9 177.41(11) . .
O2 Co1 N2 91.26(11) . .
O4 Co1 N2 89.12(11) . .
O7 Co1 N2 175.61(11) 3_676 .
N1 Co1 N2 86.90(12) . .
O9 Co1 N2 93.64(12) . .
O6 Co2 O1 114.50(12) 3_676 .
O6 Co2 O8 128.18(12) 3_676 .
O1 Co2 O8 108.92(12) . .
O6 Co2 N3 98.96(12) 3_676 .
O1 Co2 N3 104.17(11) . .
O8 Co2 N3 96.47(12) . .
O2 P1 O3 113.13(14) . .
O2 P1 O1 111.48(14) . .
O3 P1 O1 111.48(14) . .
O2 P1 C13 106.28(14) . .
O3 P1 C13 107.22(15) . .
O1 P1 C13 106.80(15) . .
O4 P2 O6 114.89(16) . .
O4 P2 O5 112.02(16) . .
O6 P2 O5 111.40(15) . .
O4 P2 C27 109.93(15) . .
O6 P2 C27 105.32(16) . .
O5 P2 C27 102.30(17) . .
P1 O1 Co2 137.43(15) . .
P1 O2 Co1 135.86(14) . .
P2 O4 Co1 137.23(16) . .
P2 O5 H5A 123.3 . .
P2 O6 Co2 131.48(16) . 3_676
C45 O7 Co1 136.6(2) . 3_676
C45 O8 Co2 102.2(2) . .
Co1 O9 H9A 102(3) . .
Co1 O9 H9B 109(3) . .
H9A O9 H9B 126(3) . .
C29 N1 C33 115.9(4) . .
C29 N1 Co1 121.8(3) . .
C33 N1 Co1 122.2(3) . .
C38 N2 C34 116.2(3) . .
C38 N2 Co1 122.0(3) . .
C34 N2 Co1 121.7(3) . .
C43 N3 C39 116.8(3) . .
C43 N3 Co2 118.6(3) . .
C39 N3 Co2 124.2(3) . .
C2 C1 C6 120.3(4) . .
C2 C1 C13 129.2(3) . .
C6 C1 C13 110.5(4) . .
C1 C2 C3 119.5(4) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 120.7(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 119.4(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C5 C6 C1 119.6(4) . .
C5 C6 C7 131.6(4) . .
C1 C6 C7 108.7(3) . .
C12 C7 C8 120.5(5) . .
C12 C7 C6 108.9(3) . .
C8 C7 C6 130.5(5) . .
C9 C8 C7 118.2(6) . .
C9 C8 H8 120.9 . .
C7 C8 H8 120.9 . .
C8 C9 C10 122.1(6) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C9 C10 C11 120.8(6) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 117.9(5) . .
C12 C11 H11 121.0 . .
C10 C11 H11 121.0 . .
C11 C12 C7 120.5(4) . .
C11 C12 C13 129.0(4) . .
C7 C12 C13 110.4(4) . .
C1 C13 C12 101.5(3) . .
C1 C13 C14 113.3(3) . .
C12 C13 C14 111.7(3) . .
C1 C13 P1 110.3(2) . .
C12 C13 P1 109.6(2) . .
C14 C13 P1 110.1(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 119.8(4) . .
C16 C15 C27 128.7(4) . .
C20 C15 C27 111.5(4) . .
C15 C16 C17 118.9(5) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 120.1(6) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 122.1(5) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C20 117.9(5) . .
C18 C19 H19 121.0 . .
C20 C19 H19 121.0 . .
C15 C20 C19 121.1(5) . .
C15 C20 C21 107.6(4) . .
C19 C20 C21 131.3(5) . .
C26 C21 C22 117.9(6) . .
C26 C21 C20 110.0(4) . .
C22 C21 C20 132.1(5) . .
C23 C22 C21 120.3(6) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 121.7(6) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C23 C24 C25 119.4(6) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.1(5) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C21 121.5(5) . .
C25 C26 C27 129.2(4) . .
C21 C26 C27 109.2(4) . .
C26 C27 C15 101.7(3) . .
C26 C27 C28 110.7(3) . .
C15 C27 C28 110.8(3) . .
C26 C27 P2 112.4(3) . .
C15 C27 P2 111.7(3) . .
C28 C27 P2 109.4(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N1 C29 C30 123.0(5) . .
N1 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 118.4(5) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
C31 C32 C33 118.4(5) . .
C31 C32 H32 120.8 . .
C33 C32 H32 120.8 . .
N1 C33 C32 123.9(5) . .
N1 C33 H33 118.0 . .
C32 C33 H33 118.0 . .
N2 C34 C35 123.8(4) . .
N2 C34 H34 118.1 . .
C35 C34 H34 118.1 . .
C34 C35 C36 118.7(5) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 C36 C35 118.7(4) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C36 C37 C38 118.8(4) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
N2 C38 C37 123.8(4) . .
N2 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
N3 C39 C40 121.6(4) . .
N3 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C41 C40 C39 120.3(4) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 118.1(4) . .
C40 C41 H41 121.0 . .
C42 C41 H41 121.0 . .
C41 C42 C43 119.4(4) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
N3 C43 C42 123.8(4) . .
N3 C43 H43 118.1 . .
C42 C43 H43 118.1 . .
O7 C45 O8 118.5(3) . .
O7 C45 C46 123.5(4) . .
O8 C45 C46 118.1(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.041(2) .
Co1 O4 2.065(2) .
Co1 O7 2.169(3) 3_676
Co1 N1 2.175(3) .
Co1 O9 2.193(3) .
Co1 N2 2.196(3) .
Co2 O6 1.928(3) 3_676
Co2 O1 1.958(2) .
Co2 O8 1.989(3) .
Co2 N3 2.086(3) .
P1 O2 1.508(2) .
P1 O3 1.528(3) .
P1 O1 1.537(3) .
P1 C13 1.856(3) .
P2 O4 1.499(2) .
P2 O6 1.520(3) .
P2 O5 1.548(3) .
P2 C27 1.823(4) .
O5 H5A 0.8338 .
O6 Co2 1.928(3) 3_676
O7 C45 1.250(4) .
O7 Co1 2.169(3) 3_676
O8 C45 1.284(4) .
O9 H9A 0.858(17) .
O9 H9B 0.844(17) .
N1 C29 1.329(5) .
N1 C33 1.338(5) .
N2 C38 1.329(5) .
N2 C34 1.331(5) .
N3 C43 1.335(5) .
N3 C39 1.343(5) .
C1 C2 1.369(5) .
C1 C6 1.410(5) .
C1 C13 1.515(5) .
C2 C3 1.389(5) .
C2 H2 0.9300 .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C4 C5 1.380(7) .
C4 H4 0.9300 .
C5 C6 1.390(6) .
C5 H5 0.9300 .
C6 C7 1.454(6) .
C7 C12 1.398(6) .
C7 C8 1.398(6) .
C8 C9 1.366(9) .
C8 H8 0.9300 .
C9 C10 1.365(9) .
C9 H9 0.9300 .
C10 C11 1.407(7) .
C10 H10 0.9300 .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.532(5) .
C13 C14 1.541(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.380(6) .
C15 C20 1.388(6) .
C15 C27 1.524(6) .
C16 C17 1.399(6) .
C16 H16 0.9300 .
C17 C18 1.366(8) .
C17 H17 0.9300 .
C18 C19 1.367(8) .
C18 H18 0.9300 .
C19 C20 1.393(7) .
C19 H19 0.9300 .
C20 C21 1.453(7) .
C21 C26 1.413(6) .
C21 C22 1.421(7) .
C22 C23 1.347(8) .
C22 H22 0.9300 .
C23 C24 1.390(8) .
C23 H23 0.9300 .
C24 C25 1.414(7) .
C24 H24 0.9300 .
C25 C26 1.368(6) .
C25 H25 0.9300 .
C26 C27 1.513(6) .
C27 C28 1.562(5) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.363(7) .
C29 H29 0.9300 .
C30 C31 1.353(8) .
C30 H30 0.9300 .
C31 C32 1.359(8) .
C31 H31 0.9300 .
C32 C33 1.375(6) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.371(6) .
C34 H34 0.9300 .
C35 C36 1.372(6) .
C35 H35 0.9300 .
C36 C37 1.359(6) .
C36 H36 0.9300 .
C37 C38 1.376(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.389(6) .
C39 H39 0.9300 .
C40 C41 1.360(6) .
C40 H40 0.9300 .
C41 C42 1.364(6) .
C41 H41 0.9300 .
C42 C43 1.367(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C45 C46 1.493(5) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
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
O5 H5A O3 0.83 1.64 2.469(4) 173.8 3_676
O9 H9A O1 0.858(17) 2.085(18) 2.928(3) 167(3) .
O9 H9B O3 0.844(17) 2.00(2) 2.819(3) 163(4) 3_676
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
O2 P1 O1 Co2 -159.55(18) . .
O3 P1 O1 Co2 -32.1(2) . .
C13 P1 O1 Co2 84.8(2) . .
O6 Co2 O1 P1 -10.4(2) 3_676 .
O8 Co2 O1 P1 140.5(2) . .
N3 Co2 O1 P1 -117.4(2) . .
O3 P1 O2 Co1 -67.0(3) . .
O1 P1 O2 Co1 59.6(2) . .
C13 P1 O2 Co1 175.7(2) . .
O4 Co1 O2 P1 2(9) . .
O7 Co1 O2 P1 60.9(2) 3_676 .
N1 Co1 O2 P1 152.9(2) . .
O9 Co1 O2 P1 -26.6(2) . .
N2 Co1 O2 P1 -120.2(2) . .
O6 P2 O4 Co1 67.8(3) . .
O5 P2 O4 Co1 -60.7(3) . .
C27 P2 O4 Co1 -173.7(2) . .
O2 Co1 O4 P2 15(9) . .
O7 Co1 O4 P2 -43.4(3) 3_676 .
N1 Co1 O4 P2 -135.5(3) . .
O9 Co1 O4 P2 44.0(3) . .
N2 Co1 O4 P2 137.6(3) . .
O4 P2 O6 Co2 -58.0(3) . 3_676
O5 P2 O6 Co2 70.7(2) . 3_676
C27 P2 O6 Co2 -179.1(2) . 3_676
O6 Co2 O8 C45 62.4(3) 3_676 .
O1 Co2 O8 C45 -83.5(3) . .
N3 Co2 O8 C45 169.1(2) . .
O2 Co1 N1 C29 -171.0(4) . .
O4 Co1 N1 C29 8.7(4) . .
O7 Co1 N1 C29 -77.9(4) 3_676 .
O9 Co1 N1 C29 -160(2) . .
N2 Co1 N1 C29 97.8(4) . .
O2 Co1 N1 C33 8.9(3) . .
O4 Co1 N1 C33 -171.4(3) . .
O7 Co1 N1 C33 102.0(3) 3_676 .
O9 Co1 N1 C33 20(3) . .
N2 Co1 N1 C33 -82.3(3) . .
O2 Co1 N2 C38 -6.0(3) . .
O4 Co1 N2 C38 174.6(3) . .
O7 Co1 N2 C38 160.2(13) 3_676 .
N1 Co1 N2 C38 84.1(3) . .
O9 Co1 N2 C38 -93.3(3) . .
O2 Co1 N2 C34 176.9(3) . .
O4 Co1 N2 C34 -2.5(3) . .
O7 Co1 N2 C34 -16.8(16) 3_676 .
N1 Co1 N2 C34 -92.9(4) . .
O9 Co1 N2 C34 89.6(3) . .
O6 Co2 N3 C43 161.7(3) 3_676 .
O1 Co2 N3 C43 -80.1(3) . .
O8 Co2 N3 C43 31.3(3) . .
O6 Co2 N3 C39 -25.7(3) 3_676 .
O1 Co2 N3 C39 92.5(3) . .
O8 Co2 N3 C39 -156.1(3) . .
C6 C1 C2 C3 0.7(5) . .
C13 C1 C2 C3 -177.5(4) . .
C1 C2 C3 C4 -0.8(6) . .
C2 C3 C4 C5 0.6(7) . .
C3 C4 C5 C6 -0.3(7) . .
C4 C5 C6 C1 0.2(6) . .
C4 C5 C6 C7 175.5(4) . .
C2 C1 C6 C5 -0.4(5) . .
C13 C1 C6 C5 178.1(3) . .
C2 C1 C6 C7 -176.7(3) . .
C13 C1 C6 C7 1.8(4) . .
C5 C6 C7 C12 -176.5(4) . .
C1 C6 C7 C12 -0.8(4) . .
C5 C6 C7 C8 1.2(8) . .
C1 C6 C7 C8 177.0(4) . .
C12 C7 C8 C9 1.7(7) . .
C6 C7 C8 C9 -175.8(5) . .
C7 C8 C9 C10 -1.1(8) . .
C8 C9 C10 C11 -0.1(9) . .
C9 C10 C11 C12 0.6(7) . .
C10 C11 C12 C7 0.0(6) . .
C10 C11 C12 C13 176.8(4) . .
C8 C7 C12 C11 -1.2(6) . .
C6 C7 C12 C11 176.8(4) . .
C8 C7 C12 C13 -178.6(4) . .
C6 C7 C12 C13 -0.6(4) . .
C2 C1 C13 C12 176.3(3) . .
C6 C1 C13 C12 -2.0(4) . .
C2 C1 C13 C14 56.4(5) . .
C6 C1 C13 C14 -121.9(3) . .
C2 C1 C13 P1 -67.6(4) . .
C6 C1 C13 P1 114.1(3) . .
C11 C12 C13 C1 -175.6(4) . .
C7 C12 C13 C1 1.5(4) . .
C11 C12 C13 C14 -54.5(5) . .
C7 C12 C13 C14 122.6(3) . .
C11 C12 C13 P1 67.8(5) . .
C7 C12 C13 P1 -115.1(3) . .
O2 P1 C13 C1 -57.6(3) . .
O3 P1 C13 C1 -178.8(2) . .
O1 P1 C13 C1 61.5(3) . .
O2 P1 C13 C12 53.3(3) . .
O3 P1 C13 C12 -68.0(3) . .
O1 P1 C13 C12 172.4(2) . .
O2 P1 C13 C14 176.6(3) . .
O3 P1 C13 C14 55.3(3) . .
O1 P1 C13 C14 -64.3(3) . .
C20 C15 C16 C17 0.6(6) . .
C27 C15 C16 C17 179.2(4) . .
C15 C16 C17 C18 -0.5(7) . .
C16 C17 C18 C19 -0.1(8) . .
C17 C18 C19 C20 0.5(8) . .
C16 C15 C20 C19 -0.2(6) . .
C27 C15 C20 C19 -179.0(4) . .
C16 C15 C20 C21 178.2(4) . .
C27 C15 C20 C21 -0.6(4) . .
C18 C19 C20 C15 -0.4(7) . .
C18 C19 C20 C21 -178.3(5) . .
C15 C20 C21 C26 2.6(5) . .
C19 C20 C21 C26 -179.3(4) . .
C15 C20 C21 C22 -176.1(5) . .
C19 C20 C21 C22 2.1(8) . .
C26 C21 C22 C23 0.7(8) . .
C20 C21 C22 C23 179.3(5) . .
C21 C22 C23 C24 1.2(10) . .
C22 C23 C24 C25 -2.6(10) . .
C23 C24 C25 C26 2.0(8) . .
C24 C25 C26 C21 -0.1(7) . .
C24 C25 C26 C27 -176.0(4) . .
C22 C21 C26 C25 -1.2(6) . .
C20 C21 C26 C25 179.9(4) . .
C22 C21 C26 C27 175.4(4) . .
C20 C21 C26 C27 -3.5(4) . .
C25 C26 C27 C15 179.1(4) . .
C21 C26 C27 C15 2.9(4) . .
C25 C26 C27 C28 61.4(5) . .
C21 C26 C27 C28 -114.9(4) . .
C25 C26 C27 P2 -61.3(5) . .
C21 C26 C27 P2 122.4(3) . .
C16 C15 C27 C26 180.0(4) . .
C20 C15 C27 C26 -1.3(4) . .
C16 C15 C27 C28 -62.4(5) . .
C20 C15 C27 C28 116.3(4) . .
C16 C15 C27 P2 59.9(5) . .
C20 C15 C27 P2 -121.4(3) . .
O4 P2 C27 C26 -57.9(3) . .
O6 P2 C27 C26 66.4(3) . .
O5 P2 C27 C26 -177.1(3) . .
O4 P2 C27 C15 55.6(3) . .
O6 P2 C27 C15 179.9(3) . .
O5 P2 C27 C15 -63.5(3) . .
O4 P2 C27 C28 178.7(3) . .
O6 P2 C27 C28 -57.0(3) . .
O5 P2 C27 C28 59.6(3) . .
C33 N1 C29 C30 0.3(8) . .
Co1 N1 C29 C30 -179.8(5) . .
N1 C29 C30 C31 -1.3(10) . .
C29 C30 C31 C32 2.4(10) . .
C30 C31 C32 C33 -2.5(9) . .
C29 N1 C33 C32 -0.4(7) . .
Co1 N1 C33 C32 179.7(4) . .
C31 C32 C33 N1 1.5(8) . .
C38 N2 C34 C35 0.9(7) . .
Co1 N2 C34 C35 178.1(4) . .
N2 C34 C35 C36 1.2(9) . .
C34 C35 C36 C37 -3.1(9) . .
C35 C36 C37 C38 2.9(8) . .
C34 N2 C38 C37 -1.1(6) . .
Co1 N2 C38 C37 -178.3(3) . .
C36 C37 C38 N2 -0.8(7) . .
C43 N3 C39 C40 3.4(7) . .
Co2 N3 C39 C40 -169.3(4) . .
N3 C39 C40 C41 -2.1(8) . .
C39 C40 C41 C42 0.0(8) . .
C40 C41 C42 C43 0.7(7) . .
C39 N3 C43 C42 -2.7(6) . .
Co2 N3 C43 C42 170.4(3) . .
C41 C42 C43 N3 0.7(7) . .
Co1 O7 C45 O8 -145.7(3) 3_676 .
Co1 O7 C45 C46 35.4(6) 3_676 .
Co2 O8 C45 O7 2.3(4) . .
Co2 O8 C45 C46 -178.8(3) . .
