#------------------------------------------------------------------------------
#$Date: 2021-03-19 10:22:40 +0200 (Fri, 19 Mar 2021) $
#$Revision: 263164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561140.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_1561140
loop_
_publ_author_name
'Huo, Liangqin'
'Fan, Liming'
'Zhang, Jie'
'Gao, Lingling'
'Zhai, Lijun'
'Wang, Xiaoqing'
'Hu, Tuoping'
_publ_section_title
;
 Three novel coordination polymers based on tris(p-carboxyphenyl)phosphane
 oxide: Syntheses, structural characterization and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              37
_journal_page_last               42
_journal_paper_doi               10.1016/j.jssc.2018.02.007
_journal_volume                  261
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'C78 H68 Co3 N12 O21 P2, 12(H2 O)'
_chemical_formula_sum            'C78 H92 Co3 N12 O33 P2'
_chemical_formula_weight         1964.37
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.0440(10)
_cell_angle_beta                 110.6830(10)
_cell_angle_gamma                108.3540(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5630(6)
_cell_length_b                   13.5719(6)
_cell_length_c                   13.6512(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.645
_cell_measurement_theta_min      3.022
_cell_volume                     2192.77(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39457
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7849
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1019
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         15165
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+1.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10675
_reflns_number_total             15165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           hu0610b1_0m
_cod_database_code               1561140
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.61(2)
 0.39(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O9W) \\sim Ueq, Uanis(O10W) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Riding coordinates:
 O2W(H2Wa,H2Wb), O1W(H1Wa,H1Wb), O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb), O5W(H5Wa,
 H5Wb), O6W(H6Wa,H6Wb), O7W(H7Wa,H7Wb), O16W(H16a,H16b), O19W(H19a,H19b),
 O14W(H14a,H14b), O8W(H8Wa,H8Wb), O11W(H11a,H11b), O10W(H10a,H10b), O13W(H13a,
 H13b), O18W(H18a,H18b), O12W(H12a,H12b), O17W(H17a,H17b), O9W(H9Wa,H9Wb),
 O15W(H15a,H15b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49),
  C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_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
Co1 Co -0.77831(10) 0.15684(10) 0.11359(9) 0.0286(3) Uani 1 1 d . . . . .
Co2 Co 0.23484(9) 0.67015(8) 0.69395(9) 0.0303(3) Uani 1 1 d . . . . .
Co3 Co 1.02560(12) 1.57731(11) 1.23651(11) 0.0548(4) Uani 1 1 d . . . . .
P1 P -0.18375(19) 0.01011(18) 0.49022(18) 0.0321(6) Uani 1 1 d . . . . .
P2 P 0.62507(18) 1.29367(17) 0.72216(17) 0.0288(5) Uani 1 1 d . . . . .
O2 O -0.6424(5) 0.1112(5) 0.1879(5) 0.0417(17) Uani 1 1 d . . . . .
O2W O -0.6836(5) 0.3149(5) 0.2062(5) 0.0373(16) Uani 1 1 d . . . . .
H2WA H -0.6176 0.3269 0.2089 0.056 Uiso 1 1 d R . . . .
H2WB H -0.7288 0.3448 0.1809 0.056 Uiso 1 1 d R . . . .
O1W O -0.8753(5) -0.0020(5) 0.0198(5) 0.0423(17) Uani 1 1 d . . . . .
H1WA H -0.9466 -0.0299 -0.0104 0.063 Uiso 1 1 d R . . . .
H1WB H -0.8459 -0.0409 0.0512 0.063 Uiso 1 1 d R . . . .
O1 O -0.7234(6) -0.0636(6) 0.1651(6) 0.060(2) Uani 1 1 d . . . . .
O4 O -0.2898(7) -0.1713(6) 0.9103(6) 0.061(2) Uani 1 1 d . . . . .
O5 O -0.1037(7) -0.1214(7) 0.9742(6) 0.081(3) Uani 1 1 d . . . . .
O3 O -0.1410(5) -0.0533(5) 0.4334(5) 0.0435(17) Uani 1 1 d . . . . .
O7 O 0.1536(5) 0.5213(5) 0.5738(5) 0.0390(16) Uani 1 1 d . . . . .
O6 O 0.1466(5) 0.5202(5) 0.7309(5) 0.0371(15) Uani 1 1 d . . . . .
O8 O 0.2982(6) 0.7815(5) 0.6157(6) 0.0487(18) Uani 1 1 d . . . . .
O13 O 1.0852(5) 1.2002(5) 1.0364(5) 0.0375(16) Uani 1 1 d . . . . .
O14 O 1.1571(5) 1.3769(5) 1.0683(5) 0.0462(17) Uani 1 1 d . . . . .
O11 O 0.5435(6) 1.4453(6) 0.2464(5) 0.0528(18) Uani 1 1 d . . . . .
O12 O 0.7140(7) 1.4376(6) 0.2840(6) 0.069(2) Uani 1 1 d . . . . .
O10 O 0.5836(5) 1.3511(5) 0.7851(4) 0.0363(15) Uani 1 1 d . . . . .
O9 O 0.2661(9) 0.8012(6) 0.4519(7) 0.114(4) Uani 1 1 d . . . . .
O3W O 0.9204(7) 1.5735(7) 1.0821(6) 0.088(3) Uani 1 1 d . . . . .
H3WA H 0.8903 1.6237 1.0731 0.132 Uiso 1 1 d R . . . .
H3WB H 0.9546 1.5894 1.0429 0.132 Uiso 1 1 d R . . . .
O4W O 1.1541(6) 1.5705(6) 1.1845(6) 0.064(2) Uani 1 1 d . . . . .
H4WA H 1.1692 1.6202 1.1493 0.096 Uiso 1 1 d R . . . .
H4WB H 1.1319 1.5105 1.1436 0.096 Uiso 1 1 d R . . . .
O5W O 1.0924(7) 1.7445(6) 1.2497(7) 0.086(3) Uani 1 1 d . . . . .
H5WA H 1.0405 1.7660 1.2114 0.129 Uiso 1 1 d R . . . .
H5WB H 1.1611 1.7871 1.2790 0.129 Uiso 1 1 d R . . . .
O6W O 1.1358(6) 1.5990(5) 1.3898(5) 0.063(2) Uani 1 1 d . . . . .
H6WA H 1.1793 1.6638 1.4108 0.095 Uiso 1 1 d R . . . .
H6WB H 1.1243 1.5595 1.4370 0.095 Uiso 1 1 d R . . . .
O7W O 0.8973(7) 1.5925(6) 1.2839(8) 0.096(3) Uani 1 1 d . . . . .
H7WA H 0.8927 1.6563 1.2933 0.144 Uiso 1 1 d R . . . .
H7WB H 0.8424 1.5434 1.2904 0.144 Uiso 1 1 d R . . . .
N1 N -0.8392(6) 0.1135(6) 0.2325(5) 0.0334(18) Uani 1 1 d . . . . .
N2 N -0.8433(6) 0.1055(6) 0.3923(6) 0.0344(19) Uani 1 1 d . . . . .
N3 N -0.7129(6) 0.2007(6) 0.8338(6) 0.038(2) Uani 1 1 d . . . . .
N4 N -0.7167(6) 0.1982(6) 0.9937(5) 0.0355(19) Uani 1 1 d . . . . .
N5 N 0.0781(6) 0.6911(6) 0.6357(6) 0.0355(19) Uani 1 1 d . . . . .
N6 N -0.0917(6) 0.6820(6) 0.6203(6) 0.0409(19) Uani 1 1 d . . . . .
N7 N -0.4684(6) 0.6139(5) 0.7254(6) 0.0330(18) Uani 1 1 d . . . . .
N8 N -0.6187(6) 0.6335(6) 0.7360(6) 0.0369(19) Uani 1 1 d . . . . .
N9 N 0.2987(6) 0.7822(6) 0.8346(6) 0.0390(19) Uani 1 1 d . . . . .
N10 N 0.4274(6) 0.9245(6) 0.9506(6) 0.0382(19) Uani 1 1 d . . . . .
N11 N 0.8469(7) 1.2506(6) 1.1656(6) 0.044(2) Uani 1 1 d . . . . .
N12 N 0.9669(7) 1.4153(6) 1.2243(7) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.1203(7) 0.4725(7) 0.6392(8) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.0475(7) 0.3587(6) 0.6045(7) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.0166(8) 0.3066(7) 0.5026(8) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.0416 0.3432 0.4552 0.051 Uiso 1 1 calc R . . . .
C4 C -0.0505(8) 0.2017(7) 0.4701(8) 0.043(3) Uani 1 1 d . . . . .
H4 H -0.0690 0.1676 0.4016 0.052 Uiso 1 1 calc R . . . .
C5 C -0.0906(7) 0.1463(7) 0.5387(7) 0.030(2) Uani 1 1 d . . . . .
C6 C -0.0586(8) 0.1984(7) 0.6405(7) 0.036(2) Uani 1 1 d . . . . .
H6 H -0.0839 0.1620 0.6879 0.043 Uiso 1 1 calc R . . . .
C7 C 0.0100(8) 0.3029(7) 0.6736(7) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.0313 0.3361 0.7431 0.044 Uiso 1 1 calc R . . . .
C8 C -0.3182(7) 0.0150(7) 0.4077(7) 0.033(2) Uani 1 1 d . . . . .
C9 C -0.3350(8) 0.1095(8) 0.3930(8) 0.042(3) Uani 1 1 d . . . . .
H9 H -0.2756 0.1731 0.4270 0.050 Uiso 1 1 calc R . . . .
C10 C -0.4390(8) 0.1102(8) 0.3283(8) 0.043(3) Uani 1 1 d . . . . .
H10 H -0.4491 0.1744 0.3208 0.052 Uiso 1 1 calc R . . . .
C11 C -0.5279(7) 0.0180(7) 0.2748(7) 0.031(2) Uani 1 1 d . . . . .
C12 C -0.6404(9) 0.0216(9) 0.2033(8) 0.041(2) Uani 1 1 d . . . . .
C13 C -0.7862(8) 0.1541(8) 0.3354(7) 0.037(2) Uani 1 1 d . . . . .
H13 H -0.7173 0.2099 0.3648 0.044 Uiso 1 1 calc R . . . .
C14 C -0.9415(9) 0.0288(8) 0.3210(8) 0.044(3) Uani 1 1 d . . . . .
H14 H -0.9986 -0.0173 0.3368 0.053 Uiso 1 1 calc R . . . .
C15 C -0.9378(8) 0.0344(8) 0.2244(7) 0.044(3) Uani 1 1 d . . . . .
H15 H -0.9933 -0.0086 0.1610 0.052 Uiso 1 1 calc R . . . .
C16 C -0.8108(7) 0.1301(7) 0.5043(7) 0.031(2) Uani 1 1 d . . . . .
C17 C -0.8410(8) 0.0510(7) 0.5586(7) 0.036(2) Uani 1 1 d . . . . .
H17 H -0.8840 -0.0177 0.5217 0.043 Uiso 1 1 calc R . . . .
C18 C -0.8074(8) 0.0735(8) 0.6687(7) 0.038(2) Uani 1 1 d . . . . .
H18 H -0.8252 0.0200 0.7063 0.045 Uiso 1 1 calc R . . . .
C19 C -0.7475(8) 0.1766(8) 0.7206(7) 0.035(2) Uani 1 1 d . . . . .
C20 C -0.7169(8) 0.2548(8) 0.6668(8) 0.044(3) Uani 1 1 d . . . . .
H20 H -0.6743 0.3237 0.7033 0.052 Uiso 1 1 calc R . . . .
C21 C -0.7491(8) 0.2314(8) 0.5581(7) 0.039(2) Uani 1 1 d . . . . .
H21 H -0.7287 0.2847 0.5213 0.047 Uiso 1 1 calc R . . . .
C22 C -0.7739(8) 0.1592(8) 0.8909(7) 0.038(2) Uani 1 1 d . . . . .
H22 H -0.8468 0.1095 0.8618 0.046 Uiso 1 1 calc R . . . .
C23 C -0.6165(9) 0.2676(8) 1.0012(7) 0.048(3) Uani 1 1 d . . . . .
H23 H -0.5589 0.3087 1.0645 0.058 Uiso 1 1 calc R . . . .
C24 C -0.6114(8) 0.2691(9) 0.9043(8) 0.052(3) Uani 1 1 d . . . . .
H24 H -0.5509 0.3088 0.8889 0.062 Uiso 1 1 calc R . . . .
C25 C -0.5112(8) -0.0755(8) 0.2897(9) 0.055(3) Uani 1 1 d . . . . .
H25 H -0.5709 -0.1387 0.2550 0.066 Uiso 1 1 calc R . . . .
C26 C -0.4078(9) -0.0784(8) 0.3551(9) 0.053(3) Uani 1 1 d . . . . .
H26 H -0.3986 -0.1429 0.3637 0.064 Uiso 1 1 calc R . . . .
C27 C -0.1981(7) -0.0380(6) 0.6064(7) 0.032(2) Uani 1 1 d . . . . .
C28 C -0.2905(8) -0.0529(7) 0.6321(8) 0.040(2) Uani 1 1 d . . . . .
H28 H -0.3533 -0.0415 0.5855 0.048 Uiso 1 1 calc R . . . .
C29 C -0.2907(9) -0.0849(7) 0.7272(8) 0.045(3) Uani 1 1 d . . . . .
H29 H -0.3544 -0.0961 0.7428 0.054 Uiso 1 1 calc R . . . .
C30 C -0.1983(8) -0.1001(7) 0.7983(8) 0.039(2) Uani 1 1 d . . . . .
C31 C -0.1982(11) -0.1339(8) 0.9026(8) 0.049(3) Uani 1 1 d . . . . .
C32 C -0.1061(8) -0.0865(7) 0.7725(7) 0.041(2) Uani 1 1 d . . . . .
H32 H -0.0435 -0.0977 0.8197 0.049 Uiso 1 1 calc R . . . .
C33 C -0.1050(8) -0.0565(7) 0.6779(7) 0.039(2) Uani 1 1 d . . . . .
H33 H -0.0423 -0.0485 0.6615 0.047 Uiso 1 1 calc R . . . .
C34 C 0.3112(8) 0.8355(8) 0.5496(9) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.3874(7) 0.9480(7) 0.5891(7) 0.031(2) Uani 1 1 d . . . . .
C36 C 0.4228(9) 0.9952(8) 0.6957(8) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.3995 0.9550 0.7419 0.053 Uiso 1 1 calc R . . . .
C37 C 0.4903(8) 1.0981(7) 0.7325(8) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.5104 1.1281 0.8028 0.049 Uiso 1 1 calc R . . . .
C38 C 0.5299(7) 1.1592(7) 0.6664(7) 0.028(2) Uani 1 1 d . . . . .
C39 C 0.4970(8) 1.1144(7) 0.5622(7) 0.041(3) Uani 1 1 d . . . . .
H39 H 0.5235 1.1542 0.5173 0.049 Uiso 1 1 calc R . . . .
C40 C 0.4245(9) 1.0098(8) 0.5231(8) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.4006 0.9813 0.4516 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7606(7) 1.2888(7) 0.8042(7) 0.029(2) Uani 1 1 d . . . . .
C42 C 0.7793(8) 1.1942(7) 0.8194(8) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.7230 1.1300 0.7815 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8819(8) 1.1969(7) 0.8912(8) 0.040(2) Uani 1 1 d . . . . .
H43 H 0.8932 1.1338 0.9031 0.048 Uiso 1 1 calc R . . . .
C44 C 0.9681(7) 1.2911(7) 0.9457(7) 0.032(2) Uani 1 1 d . . . . .
C45 C 1.0802(8) 1.2903(9) 1.0233(7) 0.035(2) Uani 1 1 d . . . . .
C46 C 0.9508(8) 1.3840(8) 0.9288(8) 0.041(2) Uani 1 1 d . . . . .
H46 H 1.0086 1.4481 0.9644 0.050 Uiso 1 1 calc R . . . .
C47 C 0.8469(8) 1.3822(7) 0.8583(8) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.8356 1.4456 0.8477 0.049 Uiso 1 1 calc R . . . .
C48 C 0.6401(7) 1.3497(6) 0.6090(7) 0.028(2) Uani 1 1 d . . . . .
C49 C 0.5509(8) 1.3759(7) 0.5435(7) 0.036(2) Uani 1 1 d . . . . .
H49 H 0.4925 1.3746 0.5647 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5486(8) 1.4041(7) 0.4460(7) 0.036(2) Uani 1 1 d . . . . .
H50 H 0.4883 1.4208 0.4019 0.043 Uiso 1 1 calc R . . . .
C51 C 0.6360(8) 1.4073(6) 0.4154(7) 0.031(2) Uani 1 1 d . . . . .
C52 C 0.6316(9) 1.4324(7) 0.3065(8) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.7265(8) 1.3857(7) 0.4833(8) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.7874 1.3914 0.4645 0.048 Uiso 1 1 calc R . . . .
C54 C 0.7278(8) 1.3559(7) 0.5782(8) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.7886 1.3398 0.6221 0.044 Uiso 1 1 calc R . . . .
C55 C -0.0016(7) 0.6549(7) 0.6701(8) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.0029 0.6146 0.7234 0.053 Uiso 1 1 calc R . . . .
C56 C -0.0649(9) 0.7412(10) 0.5485(9) 0.061(3) Uani 1 1 d . . . . .
H56 H -0.1092 0.7731 0.5028 0.074 Uiso 1 1 calc R . . . .
C57 C 0.0387(9) 0.7441(9) 0.5576(8) 0.054(3) Uani 1 1 d . . . . .
H57 H 0.0770 0.7771 0.5168 0.065 Uiso 1 1 calc R . . . .
C58 C -0.1903(8) 0.6606(7) 0.6441(8) 0.037(2) Uani 1 1 d . . . . .
C59 C -0.1839(8) 0.6391(7) 0.7434(8) 0.042(2) Uani 1 1 d . . . . .
H59 H -0.1174 0.6360 0.7925 0.050 Uiso 1 1 calc R . . . .
C60 C -0.2760(8) 0.6224(7) 0.7695(8) 0.044(2) Uani 1 1 d . . . . .
H60 H -0.2728 0.6066 0.8358 0.053 Uiso 1 1 calc R . . . .
C61 C -0.3739(7) 0.6294(7) 0.6963(8) 0.036(2) Uani 1 1 d . . . . .
C62 C -0.3800(8) 0.6496(7) 0.5972(8) 0.040(2) Uani 1 1 d . . . . .
H62 H -0.4468 0.6514 0.5474 0.048 Uiso 1 1 calc R . . . .
C63 C -0.2871(7) 0.6670(7) 0.5717(7) 0.042(2) Uani 1 1 d . . . . .
H63 H -0.2901 0.6832 0.5056 0.050 Uiso 1 1 calc R . . . .
C64 C -0.5443(7) 0.6612(7) 0.6935(7) 0.037(2) Uani 1 1 d . . . . .
H64 H -0.5438 0.7083 0.6465 0.044 Uiso 1 1 calc R . . . .
C65 C -0.5892(8) 0.5639(8) 0.7990(8) 0.047(3) Uani 1 1 d . . . . .
H65 H -0.6266 0.5311 0.8406 0.057 Uiso 1 1 calc R . . . .
C66 C -0.4986(8) 0.5504(8) 0.7917(9) 0.054(3) Uani 1 1 d . . . . .
H66 H -0.4629 0.5060 0.8254 0.064 Uiso 1 1 calc R . . . .
C67 C 0.4062(8) 0.8335(7) 0.8878(7) 0.039(2) Uani 1 1 d . . . . .
H67 H 0.4622 0.8101 0.8832 0.047 Uiso 1 1 calc R . . . .
C68 C 0.3223(9) 0.9278(8) 0.9348(8) 0.054(3) Uani 1 1 d . . . . .
H68 H 0.3079 0.9806 0.9672 0.065 Uiso 1 1 calc R . . . .
C69 C 0.2460(9) 0.8427(8) 0.8657(8) 0.053(3) Uani 1 1 d . . . . .
H69 H 0.1683 0.8259 0.8414 0.063 Uiso 1 1 calc R . . . .
C70 C 0.5336(8) 1.0054(7) 1.0093(7) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.6294(11) 0.9910(10) 1.0140(15) 0.121(7) Uani 1 1 d . . . . .
H71 H 0.6262 0.9272 0.9822 0.145 Uiso 1 1 calc R . . . .
C72 C 0.7341(11) 1.0739(10) 1.0680(14) 0.110(6) Uani 1 1 d . . . . .
H72 H 0.8001 1.0644 1.0715 0.132 Uiso 1 1 calc R . . . .
C73 C 0.7395(9) 1.1654(8) 1.1138(9) 0.043(2) Uani 1 1 d . . . . .
C74 C 0.6434(10) 1.1781(9) 1.1046(11) 0.078(4) Uani 1 1 d . . . . .
H74 H 0.6458 1.2426 1.1339 0.094 Uiso 1 1 calc R . . . .
C75 C 0.5418(10) 1.0988(9) 1.0533(11) 0.077(4) Uani 1 1 d . . . . .
H75 H 0.4764 1.1103 1.0490 0.092 Uiso 1 1 calc R . . . .
C76 C 0.8602(9) 1.3541(8) 1.1790(10) 0.061(3) Uani 1 1 d . . . . .
H76 H 0.8008 1.3789 1.1585 0.073 Uiso 1 1 calc R . . . .
C77 C 1.0254(9) 1.3462(9) 1.2397(8) 0.050(3) Uani 1 1 d . . . . .
H77 H 1.1035 1.3664 1.2709 0.059 Uiso 1 1 calc R . . . .
C78 C 0.9530(8) 1.2463(8) 1.2031(8) 0.046(3) Uani 1 1 d . . . . .
H78 H 0.9713 1.1858 1.2032 0.056 Uiso 1 1 calc R . . . .
O16W O 0.6330(9) 0.7381(7) 0.0553(7) 0.105(3) Uani 1 1 d . . . . .
H16A H 0.6446 0.7645 0.0053 0.157 Uiso 1 1 d R . . . .
H16B H 0.6268 0.6739 0.0561 0.157 Uiso 1 1 d R . . . .
O19W O 0.7015(7) 0.4472(7) 0.9975(6) 0.095(3) Uani 1 1 d . . . . .
H19A H 0.6591 0.4192 0.9350 0.142 Uiso 1 1 d R . . . .
H19B H 0.7609 0.4768 0.9924 0.142 Uiso 1 1 d R . . . .
O14W O 0.4238(8) 0.6897(7) 0.0812(7) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.4825 0.7132 0.0691 0.148 Uiso 1 1 d R . . . .
H14B H 0.3802 0.6278 0.0440 0.148 Uiso 1 1 d R . . . .
O8W O -0.7673(8) -0.2694(7) 0.0916(8) 0.097(3) Uani 1 1 d . . . . .
H8WA H -0.7090 -0.2716 0.0827 0.146 Uiso 1 1 d R . . . .
H8WB H -0.7516 -0.2099 0.1284 0.146 Uiso 1 1 d R . . . .
O11W O 0.3070(9) 0.4564(8) 0.4764(10) 0.124(4) Uani 1 1 d . . . . .
H11A H 0.3270 0.4931 0.4304 0.186 Uiso 1 1 d R . . . .
H11B H 0.2777 0.4826 0.5075 0.186 Uiso 1 1 d R . . . .
O10W O 0.2534(9) 0.5089(10) 0.9522(8) 0.145(5) Uani 1 1 d . U . . .
H10A H 0.2279 0.4613 0.9884 0.217 Uiso 1 1 d R . . . .
H10B H 0.2283 0.4952 0.8846 0.217 Uiso 1 1 d R . . . .
O13W O 0.5329(10) 0.6460(8) 0.2829(8) 0.115(4) Uani 1 1 d . . . . .
H13A H 0.5103 0.6679 0.2248 0.172 Uiso 1 1 d R . . . .
H13B H 0.4940 0.6311 0.3228 0.172 Uiso 1 1 d R . . . .
O18W O 0.9017(9) 0.7771(8) 0.1358(9) 0.133(4) Uani 1 1 d . . . . .
H18A H 0.9191 0.8238 0.0977 0.199 Uiso 1 1 d R . . . .
H18B H 0.8743 0.7907 0.1794 0.199 Uiso 1 1 d R . . . .
O12W O 0.3789(9) 0.6314(11) 0.3824(10) 0.151(5) Uani 1 1 d . . . . .
H12A H 0.3720 0.6868 0.4145 0.226 Uiso 1 1 d R . . . .
H12B H 0.3154 0.6072 0.3275 0.226 Uiso 1 1 d R . . . .
O17W O 0.7859(12) 0.7722(10) 0.2792(9) 0.184(6) Uani 1 1 d . . . . .
H17A H 0.7284 0.7559 0.2168 0.276 Uiso 1 1 d R . . . .
H17B H 0.7967 0.8242 0.3218 0.276 Uiso 1 1 d R . . . .
O9W O 0.0192(14) 0.6916(15) 0.9550(14) 0.238(8) Uani 1 1 d . U . . .
H9WA H 0.0601 0.7335 1.0167 0.357 Uiso 1 1 d R . . . .
H9WB H 0.0592 0.6594 0.9467 0.357 Uiso 1 1 d R . . . .
O15W O 0.5660(10) 0.5197(7) 0.0632(7) 0.117(4) Uani 1 1 d . . . . .
H15A H 0.6022 0.4919 0.0402 0.176 Uiso 1 1 d R . . . .
H15B H 0.5541 0.4946 0.1135 0.176 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 '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 O2W 90.4(2) . .
O2 Co1 O1W 90.2(3) . .
O2 Co1 N1 90.1(3) . .
O2 Co1 N4 89.3(3) . 1_554
O2W Co1 O1W 179.4(3) . .
O13 Co1 O2 178.7(3) 1_344 .
O13 Co1 O2W 90.6(3) 1_344 .
O13 Co1 O1W 88.8(2) 1_344 .
O13 Co1 N1 90.6(3) 1_344 .
O13 Co1 N4 90.0(3) 1_344 1_554
N1 Co1 O2W 89.8(3) . .
N1 Co1 O1W 90.0(3) . .
N1 Co1 N4 179.1(3) . 1_554
N4 Co1 O2W 90.8(3) 1_554 .
N4 Co1 O1W 89.3(3) 1_554 .
O6 Co2 O7 59.1(2) . .
O8 Co2 O7 103.7(2) . .
O8 Co2 O6 162.7(3) . .
O8 Co2 N5 91.2(3) . .
O8 Co2 N8 89.6(3) . 1_655
O8 Co2 N9 92.1(3) . .
N5 Co2 O7 87.4(3) . .
N5 Co2 O6 86.8(3) . .
N8 Co2 O7 85.6(3) 1_655 .
N8 Co2 O6 90.4(3) 1_655 .
N8 Co2 N5 172.9(3) 1_655 .
N8 Co2 N9 93.5(3) 1_655 .
N9 Co2 O7 164.2(3) . .
N9 Co2 O6 105.2(3) . .
N9 Co2 N5 93.5(3) . .
O3W Co3 O4W 90.9(3) . .
O3W Co3 O5W 86.6(3) . .
O3W Co3 O7W 87.0(4) . .
O4W Co3 O5W 87.2(3) . .
O6W Co3 O3W 173.6(3) . .
O6W Co3 O4W 88.9(3) . .
O6W Co3 O5W 87.0(3) . .
O6W Co3 O7W 92.8(3) . .
O6W Co3 N12 92.1(3) . .
O7W Co3 O4W 176.4(3) . .
O7W Co3 O5W 89.8(3) . .
N12 Co3 O3W 94.3(3) . .
N12 Co3 O4W 90.8(3) . .
N12 Co3 O5W 177.8(4) . .
N12 Co3 O7W 92.3(3) . .
O3 P1 C5 112.9(4) . .
O3 P1 C8 113.3(4) . .
O3 P1 C27 113.0(4) . .
C8 P1 C5 105.3(4) . .
C27 P1 C5 104.7(4) . .
C27 P1 C8 107.0(4) . .
O10 P2 C38 112.0(4) . .
O10 P2 C41 111.0(4) . .
O10 P2 C48 114.3(4) . .
C38 P2 C41 107.2(4) . .
C38 P2 C48 104.5(4) . .
C48 P2 C41 107.3(4) . .
C12 O2 Co1 129.6(6) . .
Co1 O2W H2WA 104.0 . .
Co1 O2W H2WB 101.0 . .
H2WA O2W H2WB 131.1 . .
Co1 O1W H1WA 126.5 . .
Co1 O1W H1WB 106.8 . .
H1WA O1W H1WB 113.5 . .
C1 O7 Co2 89.5(6) . .
C1 O6 Co2 91.1(5) . .
C34 O8 Co2 164.5(7) . .
C45 O13 Co1 130.4(6) . 1_766
Co3 O3W H3WA 116.2 . .
Co3 O3W H3WB 112.7 . .
H3WA O3W H3WB 96.6 . .
Co3 O4W H4WA 110.6 . .
Co3 O4W H4WB 109.8 . .
H4WA O4W H4WB 108.5 . .
Co3 O5W H5WA 109.9 . .
Co3 O5W H5WB 129.3 . .
H5WA O5W H5WB 120.2 . .
Co3 O6W H6WA 109.5 . .
Co3 O6W H6WB 125.7 . .
H6WA O6W H6WB 119.8 . .
Co3 O7W H7WA 118.7 . .
Co3 O7W H7WB 128.7 . .
H7WA O7W H7WB 112.4 . .
C13 N1 Co1 126.0(6) . .
C13 N1 C15 104.5(7) . .
C15 N1 Co1 129.4(6) . .
C13 N2 C14 106.9(7) . .
C13 N2 C16 126.6(8) . .
C14 N2 C16 126.5(8) . .
C22 N3 C19 126.8(8) . .
C22 N3 C24 106.9(8) . .
C24 N3 C19 126.3(8) . .
C22 N4 Co1 124.7(6) . 1_556
C22 N4 C23 105.1(7) . .
C23 N4 Co1 130.1(6) . 1_556
C55 N5 Co2 125.2(6) . .
C55 N5 C57 105.7(8) . .
C57 N5 Co2 129.1(6) . .
C55 N6 C56 105.6(8) . .
C55 N6 C58 126.6(8) . .
C56 N6 C58 127.6(8) . .
C64 N7 C61 126.2(8) . .
C64 N7 C66 106.2(7) . .
C66 N7 C61 127.5(8) . .
C64 N8 Co2 125.6(6) . 1_455
C64 N8 C65 105.2(8) . .
C65 N8 Co2 128.4(6) . 1_455
C67 N9 Co2 122.9(6) . .
C67 N9 C69 104.9(8) . .
C69 N9 Co2 128.2(7) . .
C67 N10 C68 104.7(8) . .
C67 N10 C70 127.8(8) . .
C68 N10 C70 127.0(8) . .
C76 N11 C73 124.4(9) . .
C76 N11 C78 106.5(9) . .
C78 N11 C73 129.0(9) . .
C76 N12 Co3 124.4(7) . .
C76 N12 C77 104.6(9) . .
C77 N12 Co3 129.8(7) . .
O7 C1 C2 119.0(9) . .
O6 C1 O7 120.2(8) . .
O6 C1 C2 120.8(8) . .
C3 C2 C1 120.8(8) . .
C7 C2 C1 120.7(8) . .
C7 C2 C3 118.5(8) . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.1(9) . .
C4 C3 H3 119.4 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.3(9) . .
C5 C4 H4 119.8 . .
C4 C5 P1 118.6(7) . .
C6 C5 P1 123.1(7) . .
C6 C5 C4 118.3(8) . .
C5 C6 H6 119.3 . .
C7 C6 C5 121.4(8) . .
C7 C6 H6 119.3 . .
C2 C7 H7 119.8 . .
C6 C7 C2 120.3(8) . .
C6 C7 H7 119.8 . .
C9 C8 P1 122.2(7) . .
C26 C8 P1 119.4(7) . .
C26 C8 C9 118.4(9) . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.6(9) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.3 . .
C11 C10 C9 121.4(9) . .
C11 C10 H10 119.3 . .
C10 C11 C12 120.0(8) . .
C25 C11 C10 117.9(8) . .
C25 C11 C12 122.0(9) . .
O2 C12 O1 125.5(9) . .
O2 C12 C11 116.0(9) . .
O1 C12 C11 118.5(9) . .
N1 C13 N2 112.1(8) . .
N1 C13 H13 123.9 . .
N2 C13 H13 123.9 . .
N2 C14 H14 126.9 . .
C15 C14 N2 106.1(8) . .
C15 C14 H14 126.9 . .
N1 C15 H15 124.8 . .
C14 C15 N1 110.3(8) . .
C14 C15 H15 124.8 . .
C17 C16 N2 119.6(8) . .
C21 C16 N2 120.4(8) . .
C21 C16 C17 120.0(8) . .
C16 C17 H17 119.8 . .
C16 C17 C18 120.3(9) . .
C18 C17 H17 119.8 . .
C17 C18 H18 120.8 . .
C19 C18 C17 118.5(9) . .
C19 C18 H18 120.8 . .
C18 C19 N3 119.0(8) . .
C20 C19 N3 119.9(9) . .
C20 C19 C18 121.1(8) . .
C19 C20 H20 120.1 . .
C19 C20 C21 119.8(9) . .
C21 C20 H20 120.1 . .
C16 C21 C20 120.3(9) . .
C16 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
N3 C22 H22 124.4 . .
N4 C22 N3 111.3(8) . .
N4 C22 H22 124.4 . .
N4 C23 H23 124.6 . .
C24 C23 N4 110.7(9) . .
C24 C23 H23 124.6 . .
N3 C24 H24 127.0 . .
C23 C24 N3 106.0(9) . .
C23 C24 H24 127.0 . .
C11 C25 H25 119.1 . .
C11 C25 C26 121.8(9) . .
C26 C25 H25 119.1 . .
C8 C26 C25 119.8(9) . .
C8 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 P1 125.0(7) . .
C28 C27 C33 118.4(9) . .
C33 C27 P1 116.5(7) . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.5(9) . .
C29 C28 H28 119.8 . .
C28 C29 H29 119.5 . .
C30 C29 C28 120.9(9) . .
C30 C29 H29 119.5 . .
C29 C30 C31 120.9(10) . .
C29 C30 C32 118.8(9) . .
C32 C30 C31 120.3(9) . .
O4 C31 O5 125.4(10) . .
O4 C31 C30 117.7(10) . .
O5 C31 C30 117.0(10) . .
C30 C32 H32 119.5 . .
C30 C32 C33 121.1(9) . .
C33 C32 H32 119.5 . .
C27 C33 H33 119.9 . .
C32 C33 C27 120.2(9) . .
C32 C33 H33 119.9 . .
O8 C34 O9 123.6(9) . .
O8 C34 C35 117.6(9) . .
O9 C34 C35 118.8(9) . .
C36 C35 C34 120.5(8) . .
C40 C35 C34 121.8(8) . .
C40 C35 C36 117.7(8) . .
C35 C36 H36 119.3 . .
C37 C36 C35 121.3(9) . .
C37 C36 H36 119.3 . .
C36 C37 H37 119.6 . .
C36 C37 C38 120.7(9) . .
C38 C37 H37 119.6 . .
C37 C38 P2 118.5(7) . .
C39 C38 P2 122.7(7) . .
C39 C38 C37 118.9(8) . .
C38 C39 H39 119.7 . .
C38 C39 C40 120.6(8) . .
C40 C39 H39 119.7 . .
C35 C40 C39 120.8(9) . .
C35 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C42 C41 P2 123.0(7) . .
C47 C41 P2 118.2(7) . .
C47 C41 C42 118.8(8) . .
C41 C42 H42 120.3 . .
C43 C42 C41 119.4(9) . .
C43 C42 H42 120.3 . .
C42 C43 H43 119.3 . .
C44 C43 C42 121.5(9) . .
C44 C43 H43 119.3 . .
C43 C44 C45 119.6(8) . .
C46 C44 C43 119.1(8) . .
C46 C44 C45 121.3(8) . .
O13 C45 C44 115.9(9) . .
O14 C45 O13 126.4(9) . .
O14 C45 C44 117.7(9) . .
C44 C46 H46 120.0 . .
C44 C46 C47 119.9(9) . .
C47 C46 H46 120.0 . .
C41 C47 C46 121.2(8) . .
C41 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C49 C48 P2 117.1(7) . .
C54 C48 P2 123.5(7) . .
C54 C48 C49 119.0(9) . .
C48 C49 H49 119.9 . .
C48 C49 C50 120.3(9) . .
C50 C49 H49 119.9 . .
C49 C50 H50 120.1 . .
C51 C50 C49 119.8(8) . .
C51 C50 H50 120.1 . .
C50 C51 C52 120.3(8) . .
C50 C51 C53 119.4(8) . .
C53 C51 C52 120.3(9) . .
O11 C52 C51 116.8(9) . .
O12 C52 O11 125.3(9) . .
O12 C52 C51 117.8(9) . .
C51 C53 H53 119.6 . .
C54 C53 C51 120.8(9) . .
C54 C53 H53 119.6 . .
C48 C54 H54 119.7 . .
C53 C54 C48 120.7(9) . .
C53 C54 H54 119.7 . .
N5 C55 N6 112.7(8) . .
N5 C55 H55 123.7 . .
N6 C55 H55 123.7 . .
N6 C56 H56 126.7 . .
C57 C56 N6 106.5(9) . .
C57 C56 H56 126.7 . .
N5 C57 H57 125.3 . .
C56 C57 N5 109.5(9) . .
C56 C57 H57 125.3 . .
C59 C58 N6 118.7(8) . .
C63 C58 N6 120.5(9) . .
C63 C58 C59 120.7(9) . .
C58 C59 H59 120.1 . .
C60 C59 C58 119.8(9) . .
C60 C59 H59 120.1 . .
C59 C60 H60 120.3 . .
C59 C60 C61 119.4(9) . .
C61 C60 H60 120.3 . .
C60 C61 N7 118.8(8) . .
C62 C61 N7 120.8(8) . .
C62 C61 C60 120.4(8) . .
C61 C62 H62 120.0 . .
C61 C62 C63 119.9(9) . .
C63 C62 H62 120.0 . .
C58 C63 C62 119.7(9) . .
C58 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
N7 C64 H64 123.9 . .
N8 C64 N7 112.1(8) . .
N8 C64 H64 123.9 . .
N8 C65 H65 125.2 . .
C66 C65 N8 109.6(9) . .
C66 C65 H65 125.2 . .
N7 C66 H66 126.5 . .
C65 C66 N7 106.9(9) . .
C65 C66 H66 126.5 . .
N9 C67 N10 112.6(8) . .
N9 C67 H67 123.7 . .
N10 C67 H67 123.7 . .
N10 C68 H68 126.0 . .
C69 C68 N10 107.9(9) . .
C69 C68 H68 126.0 . .
N9 C69 H69 125.1 . .
C68 C69 N9 109.8(9) . .
C68 C69 H69 125.1 . .
C71 C70 N10 119.6(9) . .
C75 C70 N10 121.8(9) . .
C75 C70 C71 118.3(10) . .
C70 C71 H71 120.4 . .
C70 C71 C72 119.2(11) . .
C72 C71 H71 120.4 . .
C71 C72 H72 119.6 . .
C73 C72 C71 120.9(12) . .
C73 C72 H72 119.6 . .
C72 C73 N11 120.1(10) . .
C72 C73 C74 118.3(10) . .
C74 C73 N11 121.5(9) . .
C73 C74 H74 119.2 . .
C73 C74 C75 121.6(11) . .
C75 C74 H74 119.2 . .
C70 C75 C74 121.7(11) . .
C70 C75 H75 119.2 . .
C74 C75 H75 119.2 . .
N11 C76 H76 124.0 . .
N12 C76 N11 112.1(10) . .
N12 C76 H76 124.0 . .
N12 C77 H77 124.9 . .
C78 C77 N12 110.1(9) . .
C78 C77 H77 124.9 . .
N11 C78 H78 126.7 . .
C77 C78 N11 106.7(9) . .
C77 C78 H78 126.7 . .
H16A O16W H16B 118.2 . .
H19A O19W H19B 102.3 . .
H14A O14W H14B 112.5 . .
H8WA O8W H8WB 109.5 . .
H11A O11W H11B 114.2 . .
H10A O10W H10B 120.8 . .
H13A O13W H13B 123.2 . .
H18A O18W H18B 118.7 . .
H12A O12W H12B 101.5 . .
H17A O17W H17B 117.4 . .
H9WA O9W H9WB 104.4 . .
H15A O15W H15B 112.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.068(6) .
Co1 O2W 2.164(6) .
Co1 O1W 2.179(6) .
Co1 O13 2.063(6) 1_344
Co1 N1 2.099(7) .
Co1 N4 2.112(7) 1_554
Co2 O7 2.226(6) .
Co2 O6 2.198(6) .
Co2 O8 2.042(7) .
Co2 N5 2.108(7) .
Co2 N8 2.090(7) 1_655
Co2 N9 2.106(7) .
Co3 O3W 2.073(8) .
Co3 O4W 2.125(8) .
Co3 O5W 2.132(8) .
Co3 O6W 2.036(7) .
Co3 O7W 2.121(9) .
Co3 N12 2.065(8) .
P1 O3 1.497(6) .
P1 C5 1.805(9) .
P1 C8 1.797(9) .
P1 C27 1.796(9) .
P2 O10 1.486(6) .
P2 C38 1.803(9) .
P2 C41 1.808(9) .
P2 C48 1.804(9) .
O2 C12 1.253(12) .
O2W H2WA 0.8460 .
O2W H2WB 0.8249 .
O1W H1WA 0.8492 .
O1W H1WB 0.8104 .
O1 C12 1.256(12) .
O4 C31 1.230(12) .
O5 C31 1.259(13) .
O7 C1 1.264(10) .
O6 C1 1.252(11) .
O8 C34 1.217(11) .
O13 Co1 2.063(6) 1_766
O13 C45 1.264(11) .
O14 C45 1.243(11) .
O11 C52 1.258(12) .
O12 C52 1.243(11) .
O9 C34 1.244(12) .
O3W H3WA 0.8924 .
O3W H3WB 0.8201 .
O4W H4WA 0.8639 .
O4W H4WB 0.8632 .
O5W H5WA 0.8599 .
O5W H5WB 0.8576 .
O6W H6WA 0.8556 .
O6W H6WB 0.8838 .
O7W H7WA 0.8929 .
O7W H7WB 0.8640 .
N1 C13 1.322(11) .
N1 C15 1.389(11) .
N2 C13 1.341(11) .
N2 C14 1.381(12) .
N2 C16 1.421(11) .
N3 C19 1.432(11) .
N3 C22 1.349(11) .
N3 C24 1.359(11) .
N4 Co1 2.112(7) 1_556
N4 C22 1.320(11) .
N4 C23 1.353(12) .
N5 C55 1.296(11) .
N5 C57 1.365(12) .
N6 C55 1.346(11) .
N6 C56 1.374(12) .
N6 C58 1.432(11) .
N7 C61 1.431(11) .
N7 C64 1.337(10) .
N7 C66 1.360(12) .
N8 Co2 2.090(7) 1_455
N8 C64 1.302(11) .
N8 C65 1.369(12) .
N9 C67 1.302(11) .
N9 C69 1.384(12) .
N10 C67 1.354(11) .
N10 C68 1.380(12) .
N10 C70 1.420(11) .
N11 C73 1.443(12) .
N11 C76 1.352(12) .
N11 C78 1.368(12) .
N12 C76 1.313(12) .
N12 C77 1.386(12) .
C1 C2 1.489(12) .
C2 C3 1.382(13) .
C2 C7 1.376(12) .
C3 H3 0.9300 .
C3 C4 1.372(13) .
C4 H4 0.9300 .
C4 C5 1.384(12) .
C5 C6 1.377(12) .
C6 H6 0.9300 .
C6 C7 1.373(12) .
C7 H7 0.9300 .
C8 C9 1.385(13) .
C8 C26 1.384(12) .
C9 H9 0.9300 .
C9 C10 1.377(13) .
C10 H10 0.9300 .
C10 C11 1.373(12) .
C11 C12 1.511(12) .
C11 C25 1.370(13) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.343(13) .
C15 H15 0.9300 .
C16 C17 1.375(12) .
C16 C21 1.365(12) .
C17 H17 0.9300 .
C17 C18 1.393(12) .
C18 H18 0.9300 .
C18 C19 1.376(13) .
C19 C20 1.363(13) .
C20 H20 0.9300 .
C20 C21 1.377(13) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C23 C24 1.350(13) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.386(13) .
C26 H26 0.9300 .
C27 C28 1.376(12) .
C27 C33 1.402(12) .
C28 H28 0.9300 .
C28 C29 1.392(13) .
C29 H29 0.9300 .
C29 C30 1.370(13) .
C30 C31 1.519(14) .
C30 C32 1.376(13) .
C32 H32 0.9300 .
C32 C33 1.379(12) .
C33 H33 0.9300 .
C34 C35 1.488(13) .
C35 C36 1.403(13) .
C35 C40 1.380(12) .
C36 H36 0.9300 .
C36 C37 1.355(13) .
C37 H37 0.9300 .
C37 C38 1.391(12) .
C38 C39 1.371(12) .
C39 H39 0.9300 .
C39 C40 1.392(13) .
C40 H40 0.9300 .
C41 C42 1.397(12) .
C41 C47 1.370(12) .
C42 H42 0.9300 .
C42 C43 1.378(13) .
C43 H43 0.9300 .
C43 C44 1.378(12) .
C44 C45 1.519(12) .
C44 C46 1.369(12) .
C46 H46 0.9300 .
C46 C47 1.390(12) .
C47 H47 0.9300 .
C48 C49 1.390(12) .
C48 C54 1.375(12) .
C49 H49 0.9300 .
C49 C50 1.397(12) .
C50 H50 0.9300 .
C50 C51 1.379(12) .
C51 C52 1.528(13) .
C51 C53 1.380(12) .
C53 H53 0.9300 .
C53 C54 1.374(13) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 H56 0.9300 .
C56 C57 1.353(13) .
C57 H57 0.9300 .
C58 C59 1.380(13) .
C58 C63 1.369(12) .
C59 H59 0.9300 .
C59 C60 1.373(13) .
C60 H60 0.9300 .
C60 C61 1.386(13) .
C61 C62 1.373(13) .
C62 H62 0.9300 .
C62 C63 1.376(12) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 H65 0.9300 .
C65 C66 1.335(13) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 H68 0.9300 .
C68 C69 1.317(14) .
C69 H69 0.9300 .
C70 C71 1.354(15) .
C70 C75 1.327(13) .
C71 H71 0.9300 .
C71 C72 1.411(17) .
C72 H72 0.9300 .
C72 C73 1.330(15) .
C73 C74 1.330(15) .
C74 H74 0.9300 .
C74 C75 1.361(15) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 H77 0.9300 .
C77 C78 1.341(13) .
C78 H78 0.9300 .
O16W H16A 0.8280 .
O16W H16B 0.8503 .
O19W H19A 0.8269 .
O19W H19B 0.8087 .
O14W H14A 0.8377 .
O14W H14B 0.8617 .
O8W H8WA 0.8502 .
O8W H8WB 0.8499 .
O11W H11A 0.8850 .
O11W H11B 0.8102 .
O10W H10A 0.8910 .
O10W H10B 0.8501 .
O13W H13A 0.8501 .
O13W H13B 0.8732 .
O18W H18A 0.8698 .
O18W H18B 0.8457 .
O12W H12A 0.8963 .
O12W H12B 0.8662 .
O17W H17A 0.8862 .
O17W H17B 0.8298 .
O9W H9WA 0.8723 .
O9W H9WB 0.8277 .
O15W H15A 0.8327 .
O15W H15B 0.8261 .
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
O2W H2WA O11 0.85 2.13 2.863(10) 145.0 1_445
O2W H2WB O14 0.82 1.94 2.712(9) 155.5 1_344
O1W H1WA O5 0.85 2.03 2.826(10) 155.9 1_454
O1W H1WB O1 0.81 1.96 2.693(9) 151.0 .
O3W H3WA O18W 0.89 2.15 2.932(15) 146.6 1_566
O3W H3WB O9W 0.82 2.07 2.821(18) 152.2 1_665
O4W H4WA O8W 0.86 1.84 2.694(11) 167.9 1_776
O4W H4WB O14 0.86 2.21 3.017(10) 154.5 .
O5W H5WA O18W 0.86 1.86 2.693(13) 163.2 1_566
O5W H5WB O9 0.86 2.25 2.793(12) 121.6 1_666
O6W H6WA O9 0.86 1.79 2.649(10) 177.8 1_666
O6W H6WB O7 0.88 1.90 2.738(9) 156.6 1_666
O7W H7WA O17W 0.89 2.43 3.241(16) 152.0 1_566
O7W H7WB O12 0.86 1.85 2.704(11) 171.9 1_556
C14 H14 O3 0.93 2.64 3.483(12) 150.6 1_455
C15 H15 O5 0.93 2.56 3.465(12) 165.7 1_454
C21 H21 O11W 0.93 2.39 3.264(14) 157.4 1_455
C23 H23 O11 0.93 2.64 3.528(12) 159.1 1_446
C24 H24 O10 0.93 2.63 3.502(11) 156.4 1_445
C59 H59 O9W 0.93 2.23 3.060(19) 148.6 .
C62 H62 O12W 0.93 2.55 3.464(15) 167.2 1_455
C64 H64 O8 0.93 2.55 3.024(11) 112.0 1_455
C65 H65 O10W 0.93 2.56 3.436(15) 157.0 1_455
C66 H66 O10 0.93 2.47 3.243(12) 141.1 1_445
C71 H71 O4 0.93 2.38 3.216(16) 149.9 1_665
C76 H76 O12 0.93 2.61 3.244(13) 125.8 1_556
C76 H76 O19W 0.93 2.53 3.264(15) 135.7 1_565
O16W H16A O4 0.83 1.92 2.727(11) 165.4 1_664
O16W H16B O15W 0.85 2.02 2.834(13) 161.6 .
O19W H19A O10 0.83 1.95 2.770(9) 169.5 1_545
O19W H19B O3W 0.81 2.02 2.693(11) 140.7 1_545
O14W H14A O16W 0.84 2.04 2.857(14) 165.4 .
O14W H14B O10W 0.86 1.91 2.749(15) 164.3 1_554
O8W H8WA O14W 0.85 2.04 2.864(13) 164.8 1_445
O8W H8WB O1 0.85 1.90 2.719(11) 160.6 .
O11W H11A O12W 0.88 2.02 2.826(16) 151.2 .
O11W H11B O7 0.81 2.35 3.139(12) 165.8 .
O10W H10A O14 0.89 1.90 2.778(11) 168.6 1_445
O10W H10B O6 0.85 2.10 2.889(12) 153.8 .
O13W H13A O14W 0.85 1.99 2.824(13) 166.2 .
O13W H13B O12W 0.87 2.00 2.831(16) 158.6 .
O18W H18A O5 0.87 1.84 2.653(13) 154.2 1_664
O18W H18B O17W 0.85 2.09 2.90(2) 161.8 .
O12W H12A O9 0.90 2.57 3.401(18) 155.6 .
O12W H12B O4W 0.87 2.24 3.104(14) 171.3 1_444
O17W H17A O16W 0.89 2.08 2.938(15) 162.6 .
O17W H17B O3 0.83 1.93 2.745(12) 166.2 1_665
O9W H9WA O8W 0.87 2.21 2.69(2) 114.5 1_666
O15W H15A O19W 0.83 1.89 2.712(13) 171.9 1_554
O15W H15B O11 0.83 2.00 2.825(11) 173.3 1_545
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Co1 O2 C12 O1 8.3(15) . . . .
Co1 O2 C12 C11 -171.3(5) . . . .
Co1 O13 C45 O14 -11.0(14) 1_766 . . .
Co1 O13 C45 C44 169.8(5) 1_766 . . .
Co1 N1 C13 N2 -175.9(6) . . . .
Co1 N1 C15 C14 176.3(7) . . . .
Co1 N4 C22 N3 179.7(6) 1_556 . . .
Co1 N4 C23 C24 179.5(7) 1_556 . . .
Co2 O7 C1 O6 -2.4(8) . . . .
Co2 O7 C1 C2 176.2(7) . . . .
Co2 O6 C1 O7 2.4(9) . . . .
Co2 O6 C1 C2 -176.2(7) . . . .
Co2 O8 C34 O9 -30(3) . . . .
Co2 O8 C34 C35 151(2) . . . .
Co2 N5 C55 N6 178.6(6) . . . .
Co2 N5 C57 C56 -177.6(7) . . . .
Co2 N8 C64 N7 -171.0(6) 1_455 . . .
Co2 N8 C65 C66 169.7(7) 1_455 . . .
Co2 N9 C67 N10 158.1(6) . . . .
Co2 N9 C69 C68 -156.9(7) . . . .
Co3 N12 C76 N11 169.3(7) . . . .
Co3 N12 C77 C78 -167.5(7) . . . .
P1 C5 C6 C7 -178.3(7) . . . .
P1 C8 C9 C10 179.3(7) . . . .
P1 C8 C26 C25 -178.7(9) . . . .
P1 C27 C28 C29 -176.3(7) . . . .
P1 C27 C33 C32 175.6(7) . . . .
P2 C38 C39 C40 179.2(7) . . . .
P2 C41 C42 C43 -173.7(8) . . . .
P2 C41 C47 C46 175.3(8) . . . .
P2 C48 C49 C50 -170.1(7) . . . .
P2 C48 C54 C53 170.9(7) . . . .
O3 P1 C5 C4 48.0(9) . . . .
O3 P1 C5 C6 -132.8(8) . . . .
O3 P1 C8 C9 -124.7(8) . . . .
O3 P1 C8 C26 53.9(9) . . . .
O3 P1 C27 C28 -133.7(8) . . . .
O3 P1 C27 C33 49.4(8) . . . .
O7 C1 C2 C3 0.1(12) . . . .
O7 C1 C2 C7 179.6(8) . . . .
O6 C1 C2 C3 178.7(9) . . . .
O6 C1 C2 C7 -1.8(12) . . . .
O8 C34 C35 C36 -13.4(14) . . . .
O8 C34 C35 C40 167.5(9) . . . .
O10 P2 C38 C37 -48.0(8) . . . .
O10 P2 C38 C39 133.4(8) . . . .
O10 P2 C41 C42 120.8(8) . . . .
O10 P2 C41 C47 -55.4(8) . . . .
O10 P2 C48 C49 -46.8(8) . . . .
O10 P2 C48 C54 141.0(7) . . . .
O9 C34 C35 C36 167.8(11) . . . .
O9 C34 C35 C40 -11.3(16) . . . .
N2 C14 C15 N1 -0.2(12) . . . .
N2 C16 C17 C18 178.4(8) . . . .
N2 C16 C21 C20 -179.4(9) . . . .
N3 C19 C20 C21 179.3(9) . . . .
N4 C23 C24 N3 1.8(13) . . . .
N6 C56 C57 N5 -2.1(13) . . . .
N6 C58 C59 C60 177.4(8) . . . .
N6 C58 C63 C62 -177.9(8) . . . .
N7 C61 C62 C63 178.2(8) . . . .
N8 C65 C66 N7 1.5(12) . . . .
N10 C68 C69 N9 -0.1(12) . . . .
N10 C70 C71 C72 176.8(14) . . . .
N10 C70 C75 C74 -176.5(11) . . . .
N11 C73 C74 C75 178.2(12) . . . .
N12 C77 C78 N11 -1.1(11) . . . .
C1 C2 C3 C4 180.0(8) . . . .
C1 C2 C7 C6 178.9(8) . . . .
C2 C3 C4 C5 1.4(15) . . . .
C3 C2 C7 C6 -1.5(14) . . . .
C3 C4 C5 P1 177.2(7) . . . .
C3 C4 C5 C6 -2.1(15) . . . .
C4 C5 C6 C7 1.0(14) . . . .
C5 P1 C8 C9 -0.9(9) . . . .
C5 P1 C8 C26 177.7(8) . . . .
C5 P1 C27 C28 103.0(8) . . . .
C5 P1 C27 C33 -73.8(7) . . . .
C5 C6 C7 C2 0.8(14) . . . .
C7 C2 C3 C4 0.4(14) . . . .
C8 P1 C5 C4 -76.1(8) . . . .
C8 P1 C5 C6 103.1(8) . . . .
C8 P1 C27 C28 -8.4(9) . . . .
C8 P1 C27 C33 174.8(7) . . . .
C8 C9 C10 C11 -1.6(15) . . . .
C9 C8 C26 C25 -0.1(16) . . . .
C9 C10 C11 C12 -179.2(9) . . . .
C9 C10 C11 C25 1.7(14) . . . .
C10 C11 C12 O2 7.6(12) . . . .
C10 C11 C12 O1 -172.0(9) . . . .
C10 C11 C25 C26 -1.0(16) . . . .
C11 C25 C26 C8 0.3(18) . . . .
C12 C11 C25 C26 179.9(10) . . . .
C13 N1 C15 C14 -0.4(11) . . . .
C13 N2 C14 C15 0.7(11) . . . .
C13 N2 C16 C17 -148.4(9) . . . .
C13 N2 C16 C21 30.9(14) . . . .
C14 N2 C13 N1 -1.0(11) . . . .
C14 N2 C16 C17 33.6(14) . . . .
C14 N2 C16 C21 -147.1(9) . . . .
C15 N1 C13 N2 0.8(11) . . . .
C16 N2 C13 N1 -179.3(8) . . . .
C16 N2 C14 C15 179.0(9) . . . .
C16 C17 C18 C19 2.4(13) . . . .
C17 C16 C21 C20 -0.1(14) . . . .
C17 C18 C19 N3 179.7(8) . . . .
C17 C18 C19 C20 -2.9(14) . . . .
C18 C19 C20 C21 2.0(15) . . . .
C19 N3 C22 N4 179.6(8) . . . .
C19 N3 C24 C23 179.5(9) . . . .
C19 C20 C21 C16 -0.4(14) . . . .
C21 C16 C17 C18 -0.9(13) . . . .
C22 N3 C19 C18 -40.2(14) . . . .
C22 N3 C19 C20 142.4(10) . . . .
C22 N3 C24 C23 -1.3(12) . . . .
C22 N4 C23 C24 -1.5(12) . . . .
C23 N4 C22 N3 0.6(11) . . . .
C24 N3 C19 C18 138.8(10) . . . .
C24 N3 C19 C20 -38.6(15) . . . .
C24 N3 C22 N4 0.4(12) . . . .
C25 C11 C12 O2 -173.3(9) . . . .
C25 C11 C12 O1 7.0(14) . . . .
C26 C8 C9 C10 0.7(15) . . . .
C27 P1 C5 C4 171.2(8) . . . .
C27 P1 C5 C6 -9.5(9) . . . .
C27 P1 C8 C9 110.2(8) . . . .
C27 P1 C8 C26 -71.2(9) . . . .
C27 C28 C29 C30 1.4(14) . . . .
C28 C27 C33 C32 -1.5(13) . . . .
C28 C29 C30 C31 179.4(9) . . . .
C28 C29 C30 C32 -2.1(14) . . . .
C29 C30 C31 O4 17.1(14) . . . .
C29 C30 C31 O5 -163.1(10) . . . .
C29 C30 C32 C33 1.0(14) . . . .
C30 C32 C33 C27 0.8(14) . . . .
C31 C30 C32 C33 179.6(9) . . . .
C32 C30 C31 O4 -161.4(9) . . . .
C32 C30 C31 O5 18.4(14) . . . .
C33 C27 C28 C29 0.4(13) . . . .
C34 C35 C36 C37 -178.7(9) . . . .
C34 C35 C40 C39 -179.0(9) . . . .
C35 C36 C37 C38 -2.3(15) . . . .
C36 C35 C40 C39 1.9(14) . . . .
C36 C37 C38 P2 -176.9(8) . . . .
C36 C37 C38 C39 1.7(14) . . . .
C37 C38 C39 C40 0.7(14) . . . .
C38 P2 C41 C42 -1.8(9) . . . .
C38 P2 C41 C47 -178.0(7) . . . .
C38 P2 C48 C49 76.0(7) . . . .
C38 P2 C48 C54 -96.3(8) . . . .
C38 C39 C40 C35 -2.5(15) . . . .
C40 C35 C36 C37 0.5(14) . . . .
C41 P2 C38 C37 74.0(8) . . . .
C41 P2 C38 C39 -104.5(8) . . . .
C41 P2 C48 C49 -170.4(7) . . . .
C41 P2 C48 C54 17.4(8) . . . .
C41 C42 C43 C44 -2.2(15) . . . .
C42 C41 C47 C46 -1.1(14) . . . .
C42 C43 C44 C45 -179.4(9) . . . .
C42 C43 C44 C46 0.6(14) . . . .
C43 C44 C45 O13 -3.1(12) . . . .
C43 C44 C45 O14 177.7(8) . . . .
C43 C44 C46 C47 0.8(14) . . . .
C44 C46 C47 C41 -0.5(15) . . . .
C45 C44 C46 C47 -179.2(9) . . . .
C46 C44 C45 O13 176.9(9) . . . .
C46 C44 C45 O14 -2.4(13) . . . .
C47 C41 C42 C43 2.4(15) . . . .
C48 P2 C38 C37 -172.3(7) . . . .
C48 P2 C38 C39 9.1(9) . . . .
C48 P2 C41 C42 -113.6(8) . . . .
C48 P2 C41 C47 70.2(8) . . . .
C48 C49 C50 C51 -0.9(13) . . . .
C49 C48 C54 C53 -1.2(13) . . . .
C49 C50 C51 C52 176.8(8) . . . .
C49 C50 C51 C53 -2.1(13) . . . .
C50 C51 C52 O11 -2.8(13) . . . .
C50 C51 C52 O12 177.8(9) . . . .
C50 C51 C53 C54 3.4(14) . . . .
C51 C53 C54 C48 -1.7(14) . . . .
C52 C51 C53 C54 -175.5(8) . . . .
C53 C51 C52 O11 176.0(9) . . . .
C53 C51 C52 O12 -3.4(13) . . . .
C54 C48 C49 C50 2.5(13) . . . .
C55 N5 C57 C56 1.8(12) . . . .
C55 N6 C56 C57 1.5(12) . . . .
C55 N6 C58 C59 20.7(14) . . . .
C55 N6 C58 C63 -162.8(9) . . . .
C56 N6 C55 N5 -0.4(11) . . . .
C56 N6 C58 C59 -153.5(10) . . . .
C56 N6 C58 C63 22.9(14) . . . .
C57 N5 C55 N6 -0.9(11) . . . .
C58 N6 C55 N5 -175.7(8) . . . .
C58 N6 C56 C57 176.7(9) . . . .
C58 C59 C60 C61 -1.2(14) . . . .
C59 C58 C63 C62 -1.5(15) . . . .
C59 C60 C61 N7 -178.8(8) . . . .
C59 C60 C61 C62 2.0(14) . . . .
C60 C61 C62 C63 -2.5(14) . . . .
C61 N7 C64 N8 -178.0(8) . . . .
C61 N7 C66 C65 177.6(9) . . . .
C61 C62 C63 C58 2.3(14) . . . .
C63 C58 C59 C60 1.0(14) . . . .
C64 N7 C61 C60 147.2(9) . . . .
C64 N7 C61 C62 -33.6(13) . . . .
C64 N7 C66 C65 -1.5(11) . . . .
C64 N8 C65 C66 -0.9(11) . . . .
C65 N8 C64 N7 -0.1(10) . . . .
C66 N7 C61 C60 -31.7(13) . . . .
C66 N7 C61 C62 147.5(9) . . . .
C66 N7 C64 N8 1.0(10) . . . .
C67 N9 C69 C68 0.6(11) . . . .
C67 N10 C68 C69 -0.4(11) . . . .
C67 N10 C70 C71 -6.5(16) . . . .
C67 N10 C70 C75 168.3(11) . . . .
C68 N10 C67 N9 0.8(11) . . . .
C68 N10 C70 C71 -177.7(13) . . . .
C68 N10 C70 C75 -2.9(15) . . . .
C69 N9 C67 N10 -0.9(11) . . . .
C70 N10 C67 N9 -171.9(8) . . . .
C70 N10 C68 C69 172.4(9) . . . .
C70 C71 C72 C73 0(3) . . . .
C71 C70 C75 C74 -2(2) . . . .
C71 C72 C73 N11 -177.9(14) . . . .
C71 C72 C73 C74 -2(2) . . . .
C72 C73 C74 C75 2(2) . . . .
C73 N11 C76 N12 -177.2(9) . . . .
C73 N11 C78 C77 177.1(9) . . . .
C73 C74 C75 C70 -1(2) . . . .
C75 C70 C71 C72 2(2) . . . .
C76 N11 C73 C72 154.3(13) . . . .
C76 N11 C73 C74 -21.3(17) . . . .
C76 N11 C78 C77 1.4(11) . . . .
C76 N12 C77 C78 0.3(11) . . . .
C77 N12 C76 N11 0.6(12) . . . .
C78 N11 C73 C72 -20.6(18) . . . .
C78 N11 C73 C74 163.7(12) . . . .
C78 N11 C76 N12 -1.3(12) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(2)
2 0.39(2)
