#------------------------------------------------------------------------------
#$Date: 2015-07-10 23:50:55 +0300 (Fri, 10 Jul 2015) $
#$Revision: 143414 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/03/7220319.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_7220319
loop_
_publ_author_name
'Bai, Jie'
'Zhou, Hao-Long'
'Liao, Pei-Qin'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Structural diversity of coordination polymers controlled by the metal ion
 as the sole reaction variable
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4462
_journal_paper_doi               10.1039/C5CE00349K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C68 H40 Co3 N4 O12, 3(C3 H7 N O), H2 O'
_chemical_formula_sum            'C77 H63 Co3 N7 O16'
_chemical_formula_weight         1519.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-14 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.938(3)
_cell_length_b                   18.158(2)
_cell_length_c                   16.7929(19)
_cell_measurement_temperature    123(2)
_cell_volume                     7050.6(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20587
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.772
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 3354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         10905
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.999
_reflns_friedel_fraction_full    0.978
_reflns_friedel_fraction_max     0.979
_reflns_number_gt                9933
_reflns_number_total             10905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00349k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7220317--7220319.cif.'
_cod_original_cell_volume        7050.5(14)
_cod_database_code               7220319
_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.
;
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16A(0.075) H16B(0.075) H3(0.027) H4(0.031) H6(0.029) H7(0.025)
 H11(0.029) H12(0.025) H14(0.025) H15(0.028) H19(0.026) H20(0.03) H22(0.027)
 H23(0.024) H27(0.032) H28(0.025) H30(0.025) H31(0.027) H35(0.023) H36(0.025)
 H38(0.034) H39(0.028) H43(0.044) H44(0.033) H46(0.033) H47(0.038) H49(0.035)
 H50(0.037) H51(0.04) H52(0.035) H55(0.037) H56(0.041) H57(0.042) H58(0.035)
 H59(0.032) H60(0.03) H61(0.031) H62(0.032) H65(0.034) H66(0.039) H67(0.041)
 H68(0.032) H69(0.047) H70A(0.108) H70B(0.108) H70C(0.108) H71A(0.073)
 H71B(0.073) H71C(0.073) H72(0.039) H73A(0.095) H73B(0.095) H73C(0.095)
 H74A(0.1) H74B(0.1) H74C(0.1) H75(0.044) H76A(0.076) H76B(0.076) H76C(0.076)
 H77A(0.05) H77B(0.05) H77C(0.05)
 Fixed X: H16A(0.3114) H16B(0.2968) H3(0.3645) H4(0.3471) H6(0.2674)
 H7(0.2842) H11(0.3304) H12(0.3164) H14(0.2) H15(0.2152) H19(0.5406)
 H20(0.5915) H22(0.4438) H23(0.3917) H27(0.6814) H28(0.7171) H30(0.5623)
 H31(0.5236) H35(0.342) H36(0.4178) H38(0.5329) H39(0.4563) H43(0.5818)
 H44(0.6521) H46(0.7272) H47(0.6557) H49(0.2288) H50(0.2171) H51(0.1765)
 H52(0.1513) H55(0.1354) H56(0.1274) H57(0.1528) H58(0.1847) H59(0.3192)
 H60(0.3125) H61(0.353) H62(0.3974) H65(0.4331) H66(0.4689) H67(0.4582)
 H68(0.4188) H69(0.1092) H70A(-0.0145) H70B(0.009) H70C(-0.0373) H71A(0.0779)
 H71B(0.0088) H71C(0.0396) H72(0.0254) H73A(-0.0635) H73B(-0.0134) H73C(-
 0.0424) H74A(0.0954) H74B(0.0741) H74C(0.0881) H75(0.3672) H76A(0.491)
 H76B(0.524) H76C(0.5272) H77A(0.4299) H77B(0.4983) H77C(0.4634)
 Fixed Y: H16A(0.4802) H16B(0.4192) H3(0.4914) H4(0.3664) H6(0.4136)
 H7(0.5393) H11(0.1247) H12(-0.0032) H14(0.0397) H15(0.1657) H19(0.7908)
 H20(0.8722) H22(0.9886) H23(0.905) H27(1.0563) H28(1.1324) H30(1.2355)
 H31(1.1568) H35(0.7682) H36(0.7504) H38(0.7722) H39(0.789) H43(0.6611)
 H44(0.6718) H46(0.8387) H47(0.8307) H49(0.6421) H50(0.5481) H51(0.579)
 H52(0.7019) H55(0.8183) H56(0.9466) H57(1.0228) H58(0.9693) H59(0.883)
 H60(0.992) H61(0.9954) H62(0.8895) H65(0.7855) H66(0.6689) H67(0.5687)
 H68(0.5908) H69(0.9381) H70A(1.041) H70B(1.0647) H70C(0.9995) H71A(0.8818)
 H71B(0.8784) H71C(0.9295) H72(0.6029) H73A(0.5578) H73B(0.5258) H73C(0.4745)
 H74A(0.5429) H74B(0.471) H74C(0.545) H75(0.6111) H76A(0.5442) H76B(0.5385)
 H76C(0.6129) H77A(0.6781) H77B(0.6697) H77C(0.6111)
 Fixed Z: H16A(0.0737) H16B(0.0356) H3(0.4846) H4(0.4534) H6(0.1878)
 H7(0.2206) H11(0.3948) H12(0.366) H14(0.1098) H15(0.136) H19(0.4879)
 H20(0.4438) H22(0.3023) H23(0.3443) H27(0.3426) H28(0.2668) H30(0.1441)
 H31(0.2156) H35(-0.0007) H36(-0.0377) H38(0.2267) H39(0.2605) H43(-0.0784)
 H44(-0.1296) H46(0.0449) H47(0.0942) H49(0.0653) H50(-0.0377) H51(-0.1909)
 H52(-0.2355) H55(-0.2643) H56(-0.2848) H57(-0.1593) H58(-0.0175) H59(0.459)
 H60(0.5283) H61(0.6834) H62(0.7671) H65(0.8332) H66(0.896) H67(0.7986)
 H68(0.6456) H69(0.0425) H70A(-0.0261) H70B(0.0762) H70C(0.036) H71A(0.1344)
 H71B(0.0813) H71C(0.1679) H72(0.4563) H73A(0.5482) H73B(0.6392) H73C(0.5524)
 H74A(0.5692) H74B(0.6011) H74C(0.6589) H75(0.2096) H76A(0.2122) H76B(0.3188)
 H76C(0.2702) H77A(0.3331) H77B(0.3698) H77C(0.3979)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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'
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
Co1 Co 0.37050(4) 0.72123(5) 0.51337(6) 0.0146(2) Uani 1 1 d . .
Co2 Co 0.29643(4) 0.76828(5) 0.29557(6) 0.0118(2) Uani 1 1 d . .
Co3 Co 0.21186(4) 0.81194(5) 0.06896(6) 0.0141(2) Uani 1 1 d . .
O1 O 0.3745(2) 0.6220(3) 0.4605(3) 0.0168(11) Uani 1 1 d . .
O2 O 0.3143(2) 0.6547(3) 0.3186(4) 0.0167(11) Uani 1 1 d . .
O3 O 0.2828(2) -0.1187(3) 0.2773(4) 0.0191(11) Uani 1 1 d . .
O4 O 0.2158(2) -0.0937(3) 0.1360(4) 0.0204(11) Uani 1 1 d . .
O5 O 0.4563(2) 0.7513(3) 0.5226(4) 0.0211(12) Uani 1 1 d . .
O6 O 0.3738(2) 0.7904(3) 0.4143(3) 0.0173(11) Uani 1 1 d . .
O7 O 0.7215(2) 1.2408(3) 0.1764(4) 0.0190(12) Uani 1 1 d . .
O8 O 0.6339(2) 1.2763(3) 0.0827(4) 0.0191(11) Uani 1 1 d . .
O9 O 0.3471(2) 0.7670(3) 0.2282(4) 0.0205(12) Uani 1 1 d . .
O10 O 0.2955(2) 0.8148(3) 0.0910(4) 0.0232(12) Uani 1 1 d . .
O11 O 0.7863(2) 0.8042(3) -0.0238(4) 0.0231(12) Uani 1 1 d . .
O12 O 0.7437(2) 0.7227(3) -0.1353(4) 0.0201(11) Uani 1 1 d . .
O13 O 0.0803(4) 1.0232(4) -0.0240(7) 0.062(2) Uani 1 1 d . .
O14 O -0.0530(3) 0.6084(4) 0.4233(4) 0.0432(18) Uani 1 1 d . .
O15 O 0.3887(4) 0.5487(4) 0.1402(5) 0.056(2) Uani 1 1 d . .
O16 O 0.2825(3) 0.4544(4) 0.0489(6) 0.0500(19) Uani 1 1 d . .
H16A H 0.3114 0.4802 0.0737 0.075 Uiso 1 1 d R .
H16B H 0.2968 0.4192 0.0356 0.075 Uiso 1 1 d R .
N1 N 0.1989(3) 0.7236(3) -0.0215(5) 0.0237(15) Uani 1 1 d . .
N2 N 0.1794(3) 0.8652(3) -0.0569(4) 0.0207(14) Uani 1 1 d . .
N3 N 0.3599(3) 0.8239(3) 0.5691(5) 0.0199(14) Uani 1 1 d . .
N4 N 0.4044(3) 0.6979(3) 0.6494(5) 0.0202(14) Uani 1 1 d . .
N5 N 0.0424(3) 0.9707(4) 0.0597(5) 0.0332(18) Uani 1 1 d . .
N6 N 0.0126(3) 0.5485(4) 0.5471(6) 0.041(2) Uani 1 1 d . .
N7 N 0.4523(3) 0.5981(4) 0.2726(5) 0.0295(16) Uani 1 1 d . .
C1 C 0.3397(3) 0.6088(4) 0.3808(5) 0.0166(15) Uani 1 1 d . .
C2 C 0.3272(3) 0.5275(4) 0.3578(5) 0.0169(15) Uani 1 1 d . .
C3 C 0.3446(3) 0.4757(4) 0.4241(5) 0.0222(17) Uani 1 1 d . .
H3 H 0.3645 0.4914 0.4846 0.027 Uiso 1 1 calc R .
C4 C 0.3342(3) 0.4012(4) 0.4060(6) 0.0256(18) Uani 1 1 d . .
H4 H 0.3471 0.3664 0.4534 0.031 Uiso 1 1 calc R .
C5 C 0.3045(3) 0.3778(4) 0.3174(6) 0.0242(18) Uani 1 1 d . .
C6 C 0.2867(4) 0.4295(4) 0.2482(6) 0.0239(17) Uani 1 1 d . .
H6 H 0.2674 0.4136 0.1878 0.029 Uiso 1 1 calc R .
C7 C 0.2971(3) 0.5042(4) 0.2676(5) 0.0210(16) Uani 1 1 d . .
H7 H 0.2842 0.5393 0.2206 0.025 Uiso 1 1 calc R .
C8 C 0.2934(4) 0.3001(4) 0.2971(6) 0.0265(19) Uani 1 1 d . .
C9 C 0.2853(4) 0.2356(5) 0.2832(6) 0.0268(18) Uani 1 1 d . .
C10 C 0.2752(3) 0.1581(4) 0.2675(6) 0.0259(19) Uani 1 1 d . .
C11 C 0.3048(4) 0.1076(4) 0.3367(6) 0.0243(17) Uani 1 1 d . .
H11 H 0.3304 0.1247 0.3948 0.029 Uiso 1 1 calc R .
C12 C 0.2962(3) 0.0311(4) 0.3195(5) 0.0205(16) Uani 1 1 d . .
H12 H 0.3164 -0.0032 0.3660 0.025 Uiso 1 1 calc R .
C13 C 0.2580(3) 0.0059(4) 0.2338(5) 0.0185(15) Uani 1 1 d . .
C14 C 0.2273(3) 0.0567(4) 0.1670(5) 0.0204(16) Uani 1 1 d . .
H14 H 0.2000 0.0397 0.1098 0.025 Uiso 1 1 calc R .
C15 C 0.2359(3) 0.1318(4) 0.1827(6) 0.0237(17) Uani 1 1 d . .
H15 H 0.2152 0.1657 0.1360 0.028 Uiso 1 1 calc R .
C16 C 0.2514(3) -0.0756(4) 0.2143(5) 0.0146(14) Uani 1 1 d . .
C17 C 0.4300(3) 0.7901(4) 0.4530(5) 0.0147(14) Uani 1 1 d . .
C18 C 0.4615(3) 0.8395(4) 0.4200(5) 0.0155(14) Uani 1 1 d . .
C19 C 0.5210(3) 0.8308(4) 0.4496(5) 0.0216(16) Uani 1 1 d . .
H19 H 0.5406 0.7908 0.4879 0.026 Uiso 1 1 calc R .
C20 C 0.5513(3) 0.8792(4) 0.4241(6) 0.0246(17) Uani 1 1 d . .
H20 H 0.5915 0.8722 0.4438 0.030 Uiso 1 1 calc R .
C21 C 0.5228(3) 0.9394(4) 0.3685(6) 0.0239(17) Uani 1 1 d . .
C22 C 0.4633(3) 0.9481(4) 0.3397(5) 0.0223(16) Uani 1 1 d . .
H22 H 0.4438 0.9886 0.3023 0.027 Uiso 1 1 calc R .
C23 C 0.4321(3) 0.8986(4) 0.3646(5) 0.0197(15) Uani 1 1 d . .
H23 H 0.3917 0.9050 0.3443 0.024 Uiso 1 1 calc R .
C24 C 0.5532(3) 0.9937(4) 0.3439(6) 0.0261(18) Uani 1 1 d . .
C25 C 0.5738(3) 1.0426(5) 0.3198(6) 0.0273(18) Uani 1 1 d . .
C26 C 0.5987(3) 1.0957(4) 0.2830(5) 0.0209(16) Uani 1 1 d . .
C27 C 0.6566(4) 1.0912(4) 0.3005(6) 0.0267(18) Uani 1 1 d . .
H27 H 0.6814 1.0563 0.3426 0.032 Uiso 1 1 calc R .
C28 C 0.6782(3) 1.1374(4) 0.2569(5) 0.0209(16) Uani 1 1 d . .
H28 H 0.7171 1.1324 0.2668 0.025 Uiso 1 1 calc R .
C29 C 0.6423(3) 1.1915(4) 0.1981(5) 0.0141(14) Uani 1 1 d . .
C30 C 0.5860(3) 1.1983(4) 0.1834(5) 0.0207(16) Uani 1 1 d . .
H30 H 0.5623 1.2355 0.1441 0.025 Uiso 1 1 calc R .
C31 C 0.5625(3) 1.1514(4) 0.2254(5) 0.0221(16) Uani 1 1 d . .
H31 H 0.5236 1.1568 0.2156 0.027 Uiso 1 1 calc R .
C32 C 0.6666(3) 1.2403(3) 0.1508(5) 0.0122(13) Uani 1 1 d . U
C33 C 0.3410(3) 0.7886(4) 0.1537(5) 0.0144(14) Uani 1 1 d . .
C34 C 0.3916(3) 0.7789(4) 0.1332(5) 0.0182(15) Uani 1 1 d . .
C35 C 0.3808(3) 0.7682(4) 0.0451(5) 0.0189(16) Uani 1 1 d . .
H35 H 0.3420 0.7682 -0.0007 0.023 Uiso 1 1 calc R .
C36 C 0.4258(3) 0.7577(4) 0.0228(6) 0.0208(15) Uani 1 1 d . .
H36 H 0.4178 0.7504 -0.0377 0.025 Uiso 1 1 calc R .
C37 C 0.4840(3) 0.7578(4) 0.0916(6) 0.0203(15) Uani 1 1 d . .
C38 C 0.4943(4) 0.7706(5) 0.1803(6) 0.0281(18) Uani 1 1 d . .
H38 H 0.5329 0.7722 0.2267 0.034 Uiso 1 1 calc R .
C39 C 0.4488(3) 0.7807(5) 0.2003(6) 0.0235(17) Uani 1 1 d . .
H39 H 0.4563 0.7890 0.2605 0.028 Uiso 1 1 calc R .
C40 C 0.5302(4) 0.7489(5) 0.0674(6) 0.0252(17) Uani 1 1 d . .
C41 C 0.5663(3) 0.7444(5) 0.0406(6) 0.0227(16) Uani 1 1 d . .
C42 C 0.6103(3) 0.7462(4) 0.0103(6) 0.0233(16) Uani 1 1 d . .
C43 C 0.6107(4) 0.6981(5) -0.0542(7) 0.036(2) Uani 1 1 d . .
H43 H 0.5818 0.6611 -0.0784 0.044 Uiso 1 1 calc R .
C44 C 0.6531(3) 0.7037(5) -0.0840(6) 0.0276(18) Uani 1 1 d . .
H44 H 0.6521 0.6718 -0.1296 0.033 Uiso 1 1 calc R .
C45 C 0.6971(3) 0.7567(4) -0.0459(5) 0.0171(15) Uani 1 1 d . .
C46 C 0.6974(4) 0.8030(5) 0.0192(7) 0.0274(18) Uani 1 1 d . .
H46 H 0.7272 0.8387 0.0449 0.033 Uiso 1 1 calc R .
C47 C 0.6546(4) 0.7986(5) 0.0488(7) 0.0316(19) Uani 1 1 d . .
H47 H 0.6557 0.8307 0.0942 0.038 Uiso 1 1 calc R .
C48 C 0.7455(3) 0.7614(4) -0.0724(5) 0.0153(14) Uani 1 1 d . .
C49 C 0.2132(3) 0.6539(4) 0.0036(7) 0.0288(19) Uani 1 1 d . .
H49 H 0.2288 0.6421 0.0653 0.035 Uiso 1 1 calc R .
C50 C 0.2062(4) 0.5974(4) -0.0572(7) 0.0310(19) Uani 1 1 d . .
H50 H 0.2171 0.5481 -0.0377 0.037 Uiso 1 1 calc R .
C51 C 0.1823(4) 0.6160(5) -0.1476(7) 0.033(2) Uani 1 1 d . .
H51 H 0.1765 0.5790 -0.1909 0.040 Uiso 1 1 calc R .
C52 C 0.1673(4) 0.6884(5) -0.1743(6) 0.0292(19) Uani 1 1 d . .
H52 H 0.1513 0.7019 -0.2355 0.035 Uiso 1 1 calc R .
C53 C 0.1765(3) 0.7409(4) -0.1079(6) 0.0225(17) Uani 1 1 d . .
C54 C 0.1658(3) 0.8213(4) -0.1290(5) 0.0228(17) Uani 1 1 d . .
C55 C 0.1457(4) 0.8502(5) -0.2146(6) 0.031(2) Uani 1 1 d . .
H55 H 0.1354 0.8183 -0.2643 0.037 Uiso 1 1 calc R .
C56 C 0.1407(4) 0.9259(5) -0.2268(6) 0.034(2) Uani 1 1 d . .
H56 H 0.1274 0.9466 -0.2848 0.041 Uiso 1 1 calc R .
C57 C 0.1556(4) 0.9707(5) -0.1528(7) 0.035(2) Uani 1 1 d . .
H57 H 0.1528 1.0228 -0.1593 0.042 Uiso 1 1 calc R .
C58 C 0.1748(4) 0.9385(5) -0.0681(6) 0.0293(18) Uani 1 1 d . .
H58 H 0.1847 0.9693 -0.0175 0.035 Uiso 1 1 calc R .
C59 C 0.3349(4) 0.8845(4) 0.5222(6) 0.0265(18) Uani 1 1 d . .
H59 H 0.3192 0.8830 0.4590 0.032 Uiso 1 1 calc R .
C60 C 0.3311(4) 0.9498(4) 0.5629(6) 0.0253(17) Uani 1 1 d . .
H60 H 0.3125 0.9920 0.5283 0.030 Uiso 1 1 calc R .
C61 C 0.3547(3) 0.9514(4) 0.6540(6) 0.0258(17) Uani 1 1 d . .
H61 H 0.3530 0.9954 0.6834 0.031 Uiso 1 1 calc R .
C62 C 0.3811(4) 0.8893(4) 0.7038(6) 0.0263(18) Uani 1 1 d . .
H62 H 0.3974 0.8895 0.7671 0.032 Uiso 1 1 calc R .
C63 C 0.3828(3) 0.8258(4) 0.6567(6) 0.0218(16) Uani 1 1 d . .
C64 C 0.4082(3) 0.7546(4) 0.7028(5) 0.0186(15) Uani 1 1 d . .
C65 C 0.4314(4) 0.7452(5) 0.7961(6) 0.0283(18) Uani 1 1 d . .
H65 H 0.4331 0.7855 0.8332 0.034 Uiso 1 1 calc R .
C66 C 0.4517(4) 0.6760(5) 0.8332(6) 0.033(2) Uani 1 1 d . .
H66 H 0.4689 0.6689 0.8960 0.039 Uiso 1 1 calc R .
C67 C 0.4461(4) 0.6168(5) 0.7757(6) 0.034(2) Uani 1 1 d . .
H67 H 0.4582 0.5687 0.7986 0.041 Uiso 1 1 calc R .
C68 C 0.4224(4) 0.6305(4) 0.6847(6) 0.0270(18) Uani 1 1 d . .
H68 H 0.4188 0.5908 0.6456 0.032 Uiso 1 1 calc R .
C69 C 0.0803(4) 0.9752(5) 0.0260(8) 0.039(2) Uani 1 1 d . .
H69 H 0.1092 0.9381 0.0425 0.047 Uiso 1 1 calc R .
C70 C -0.0038(6) 1.0231(8) 0.0345(10) 0.072(4) Uani 1 1 d . .
H70A H -0.0145 1.0410 -0.0261 0.108 Uiso 1 1 calc GR .
H70B H 0.0090 1.0647 0.0762 0.108 Uiso 1 1 calc GR .
H70C H -0.0373 0.9995 0.0360 0.108 Uiso 1 1 calc GR .
C71 C 0.0422(5) 0.9102(6) 0.1153(9) 0.049(3) Uani 1 1 d . .
H71A H 0.0779 0.8818 0.1344 0.073 Uiso 1 1 calc GR .
H71B H 0.0088 0.8784 0.0813 0.073 Uiso 1 1 calc GR .
H71C H 0.0396 0.9295 0.1679 0.073 Uiso 1 1 calc GR .
C72 C -0.0039(4) 0.5887(5) 0.4723(6) 0.032(2) Uani 1 1 d . .
H72 H 0.0254 0.6029 0.4563 0.039 Uiso 1 1 calc R .
C73 C -0.0301(6) 0.5248(7) 0.5739(9) 0.064(4) Uani 1 1 d . .
H73A H -0.0635 0.5578 0.5482 0.095 Uiso 1 1 calc GR .
H73B H -0.0134 0.5258 0.6392 0.095 Uiso 1 1 calc GR .
H73C H -0.0424 0.4745 0.5524 0.095 Uiso 1 1 calc GR .
C74 C 0.0724(5) 0.5249(7) 0.5983(9) 0.066(4) Uani 1 1 d . .
H74A H 0.0954 0.5429 0.5692 0.100 Uiso 1 1 calc GR .
H74B H 0.0741 0.4710 0.6011 0.100 Uiso 1 1 calc GR .
H74C H 0.0881 0.5450 0.6589 0.100 Uiso 1 1 calc GR .
C75 C 0.3988(4) 0.5876(5) 0.2059(6) 0.037(2) Uani 1 1 d . .
H75 H 0.3672 0.6111 0.2096 0.044 Uiso 1 1 calc R .
C76 C 0.5025(5) 0.5713(6) 0.2681(9) 0.051(3) Uani 1 1 d . .
H76A H 0.4910 0.5442 0.2122 0.076 Uiso 1 1 calc GR .
H76B H 0.5240 0.5385 0.3188 0.076 Uiso 1 1 calc GR .
H76C H 0.5272 0.6129 0.2702 0.076 Uiso 1 1 calc GR .
C77 C 0.4618(4) 0.6429(5) 0.3496(6) 0.034(2) Uani 1 1 d . .
H77A H 0.4299 0.6781 0.3331 0.050 Uiso 1 1 calc GR .
H77B H 0.4983 0.6697 0.3698 0.050 Uiso 1 1 calc GR .
H77C H 0.4634 0.6111 0.3979 0.050 Uiso 1 1 calc GR .
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'
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
O1 Co1 O5 90.0(2) . .
O1 Co1 O6 98.9(2) . .
O1 Co1 O11 85.7(2) . 4_465
O1 Co1 N3 175.5(2) . .
O1 Co1 N4 102.6(2) . .
O6 Co1 O5 60.97(19) . .
O6 Co1 N3 83.5(2) . .
O11 Co1 O5 167.7(2) 4_465 .
O11 Co1 O6 108.3(2) 4_465 .
O11 Co1 N3 90.0(2) 4_465 .
O11 Co1 N4 98.7(2) 4_465 .
N3 Co1 O5 94.5(2) . .
N4 Co1 O5 93.5(2) . .
N4 Co1 O6 146.5(2) . .
N4 Co1 N3 76.9(3) . .
O2 Co2 O6 88.69(19) . .
O2 Co2 O7 88.55(19) . 3_445
O2 Co2 O12 96.6(2) . 4_465
O3 Co2 O2 177.3(2) 1_565 .
O3 Co2 O6 88.68(19) 1_565 .
O3 Co2 O7 94.1(2) 1_565 3_445
O3 Co2 O9 92.2(2) 1_565 .
O3 Co2 O12 84.1(2) 1_565 4_465
O6 Co2 O12 92.3(2) . 4_465
O7 Co2 O6 176.9(2) 3_445 .
O7 Co2 O12 89.5(2) 3_445 4_465
O9 Co2 O2 87.1(2) . .
O9 Co2 O6 87.3(2) . .
O9 Co2 O7 91.1(2) . 3_445
O9 Co2 O12 176.3(2) . 4_465
O4 Co3 O7 94.8(2) 1_565 3_445
O4 Co3 O8 90.4(2) 1_565 3_445
O4 Co3 O10 95.6(2) 1_565 .
O4 Co3 N1 170.1(2) 1_565 .
O4 Co3 N2 93.8(2) 1_565 .
O7 Co3 O8 60.18(19) 3_445 3_445
O10 Co3 O7 98.9(2) . 3_445
O10 Co3 O8 158.8(2) . 3_445
O10 Co3 N1 87.7(2) . .
O10 Co3 N2 94.5(2) . .
N1 Co3 O7 93.9(2) . 3_445
N1 Co3 O8 89.9(2) . 3_445
N2 Co3 O7 163.2(2) . 3_445
N2 Co3 O8 105.5(2) . 3_445
N2 Co3 N1 76.6(3) . .
C1 O1 Co1 118.8(4) . .
C1 O2 Co2 141.8(5) . .
C16 O3 Co2 137.1(5) . 1_545
C16 O4 Co3 128.9(4) . 1_545
C17 O5 Co1 88.2(4) . .
Co1 O6 Co2 105.5(2) . .
C17 O6 Co1 92.3(4) . .
C17 O6 Co2 146.5(5) . .
Co2 O7 Co3 111.1(2) 3 3
C32 O7 Co2 136.0(5) . 3
C32 O7 Co3 91.9(4) . 3
C32 O8 Co3 88.6(4) . 3
C33 O9 Co2 135.5(5) . .
C33 O10 Co3 131.1(5) . .
C48 O11 Co1 121.7(5) . 4_564
C48 O12 Co2 128.1(5) . 4_564
H16A O16 H16B 99.3 . .
C49 N1 Co3 123.9(6) . .
C53 N1 Co3 116.7(5) . .
C53 N1 C49 119.3(8) . .
C54 N2 Co3 116.5(5) . .
C58 N2 Co3 124.1(6) . .
C58 N2 C54 119.3(7) . .
C59 N3 Co1 125.4(6) . .
C63 N3 Co1 115.2(5) . .
C63 N3 C59 119.4(7) . .
C64 N4 Co1 116.3(5) . .
C64 N4 C68 119.9(7) . .
C68 N4 Co1 123.8(6) . .
C69 N5 C70 120.6(10) . .
C69 N5 C71 122.5(8) . .
C70 N5 C71 116.6(10) . .
C72 N6 C73 119.4(8) . .
C72 N6 C74 121.0(10) . .
C73 N6 C74 119.6(10) . .
C75 N7 C76 122.1(9) . .
C75 N7 C77 121.0(8) . .
C76 N7 C77 116.7(8) . .
O1 C1 O2 127.6(6) . .
O1 C1 C2 115.1(6) . .
O2 C1 C2 117.3(6) . .
C3 C2 C1 120.4(7) . .
C3 C2 C7 118.9(6) . .
C7 C2 C1 120.8(6) . .
C2 C3 H3 118.9 . .
C2 C3 C4 122.1(7) . .
C4 C3 H3 118.9 . .
C3 C4 H4 120.4 . .
C3 C4 C5 119.3(7) . .
C5 C4 H4 120.4 . .
C4 C5 C6 119.8(7) . .
C4 C5 C8 120.1(8) . .
C6 C5 C8 120.2(8) . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.2(7) . .
C7 C6 H6 119.9 . .
C2 C7 H7 120.2 . .
C6 C7 C2 119.7(7) . .
C6 C7 H7 120.2 . .
C9 C8 C5 177.9(10) . .
C8 C9 C10 179.1(11) . .
C11 C10 C9 120.2(7) . .
C11 C10 C15 119.3(7) . .
C15 C10 C9 120.5(8) . .
C10 C11 H11 120.2 . .
C10 C11 C12 119.7(7) . .
C12 C11 H11 120.2 . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.1(7) . .
C13 C12 H12 119.9 . .
C12 C13 C16 120.1(6) . .
C14 C13 C12 119.4(6) . .
C14 C13 C16 120.5(6) . .
C13 C14 H14 119.5 . .
C15 C14 C13 120.9(7) . .
C15 C14 H14 119.5 . .
C10 C15 H15 119.8 . .
C14 C15 C10 120.4(7) . .
C14 C15 H15 119.8 . .
O3 C16 C13 117.1(6) . .
O4 C16 O3 126.7(6) . .
O4 C16 C13 116.1(6) . .
O5 C17 O6 118.5(7) . .
O5 C17 C18 121.6(6) . .
O6 C17 C18 119.6(6) . .
C19 C18 C17 120.4(6) . .
C19 C18 C23 120.3(7) . .
C23 C18 C17 119.2(6) . .
C18 C19 H19 119.6 . .
C20 C19 C18 120.8(7) . .
C20 C19 H19 119.6 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.1(7) . .
C21 C20 H20 119.9 . .
C20 C21 C24 122.1(7) . .
C22 C21 C20 118.7(7) . .
C22 C21 C24 119.1(7) . .
C21 C22 H22 119.2 . .
C23 C22 C21 121.6(7) . .
C23 C22 H22 119.2 . .
C18 C23 H23 120.7 . .
C22 C23 C18 118.5(7) . .
C22 C23 H23 120.7 . .
C25 C24 C21 173.8(9) . .
C24 C25 C26 173.2(10) . .
C27 C26 C25 121.2(7) . .
C27 C26 C31 120.1(7) . .
C31 C26 C25 118.6(7) . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.5(7) . .
C28 C27 H27 119.7 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.8(7) . .
C29 C28 H28 120.1 . .
C28 C29 C32 118.8(6) . .
C30 C29 C28 120.0(7) . .
C30 C29 C32 121.2(6) . .
C29 C30 H30 119.2 . .
C29 C30 C31 121.5(7) . .
C31 C30 H30 119.2 . .
C26 C31 H31 121.0 . .
C30 C31 C26 117.9(7) . .
C30 C31 H31 121.0 . .
O7 C32 C29 119.4(6) . .
O8 C32 O7 119.3(7) . .
O8 C32 C29 121.1(6) . .
O9 C33 O10 126.8(7) . .
O9 C33 C34 117.5(6) . .
O10 C33 C34 115.6(7) . .
C35 C34 C33 118.8(7) . .
C35 C34 C39 119.4(8) . .
C39 C34 C33 121.8(7) . .
C34 C35 H35 119.5 . .
C34 C35 C36 121.1(7) . .
C36 C35 H35 119.5 . .
C35 C36 H36 120.3 . .
C35 C36 C37 119.4(8) . .
C37 C36 H36 120.3 . .
C36 C37 C40 118.9(7) . .
C38 C37 C36 118.8(7) . .
C38 C37 C40 122.2(7) . .
C37 C38 H38 119.8 . .
C39 C38 C37 120.4(8) . .
C39 C38 H38 119.8 . .
C34 C39 H39 119.6 . .
C38 C39 C34 120.9(8) . .
C38 C39 H39 119.6 . .
C41 C40 C37 174.7(9) . .
C40 C41 C42 174.7(8) . .
C43 C42 C41 122.9(8) . .
C43 C42 C47 119.4(8) . .
C47 C42 C41 117.7(8) . .
C42 C43 H43 119.5 . .
C42 C43 C44 120.9(8) . .
C44 C43 H43 119.5 . .
C43 C44 H44 120.2 . .
C43 C44 C45 119.5(8) . .
C45 C44 H44 120.2 . .
C44 C45 C48 121.0(7) . .
C46 C45 C44 119.4(7) . .
C46 C45 C48 119.5(7) . .
C45 C46 H46 119.2 . .
C45 C46 C47 121.6(8) . .
C47 C46 H46 119.2 . .
C42 C47 C46 119.1(8) . .
C42 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
O11 C48 C45 114.1(7) . .
O12 C48 O11 126.1(7) . .
O12 C48 C45 119.7(6) . .
N1 C49 H49 118.7 . .
N1 C49 C50 122.7(9) . .
C50 C49 H49 118.7 . .
C49 C50 H50 121.2 . .
C51 C50 C49 117.5(8) . .
C51 C50 H50 121.2 . .
C50 C51 H51 119.9 . .
C52 C51 C50 120.1(8) . .
C52 C51 H51 119.9 . .
C51 C52 H52 121.1 . .
C51 C52 C53 117.8(8) . .
C53 C52 H52 121.1 . .
N1 C53 C52 122.5(8) . .
N1 C53 C54 115.5(7) . .
C52 C53 C54 121.9(8) . .
N2 C54 C53 114.6(7) . .
N2 C54 C55 121.6(7) . .
C55 C54 C53 123.7(8) . .
C54 C55 H55 120.2 . .
C56 C55 C54 119.6(8) . .
C56 C55 H55 120.2 . .
C55 C56 H56 120.7 . .
C57 C56 C55 118.6(8) . .
C57 C56 H56 120.7 . .
C56 C57 H57 120.3 . .
C56 C57 C58 119.4(8) . .
C58 C57 H57 120.3 . .
N2 C58 C57 121.5(9) . .
N2 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
N3 C59 H59 118.9 . .
N3 C59 C60 122.3(8) . .
C60 C59 H59 118.9 . .
C59 C60 H60 120.9 . .
C61 C60 C59 118.2(7) . .
C61 C60 H60 120.9 . .
C60 C61 H61 119.8 . .
C60 C61 C62 120.4(7) . .
C62 C61 H61 119.8 . .
C61 C62 H62 121.3 . .
C61 C62 C63 117.4(8) . .
C63 C62 H62 121.3 . .
N3 C63 C62 122.4(7) . .
N3 C63 C64 115.2(7) . .
C62 C63 C64 122.3(8) . .
N4 C64 C63 115.9(7) . .
N4 C64 C65 121.0(7) . .
C65 C64 C63 123.0(7) . .
C64 C65 H65 120.4 . .
C66 C65 C64 119.3(8) . .
C66 C65 H65 120.4 . .
C65 C66 H66 120.6 . .
C65 C66 C67 118.7(8) . .
C67 C66 H66 120.6 . .
C66 C67 H67 120.8 . .
C68 C67 C66 118.4(8) . .
C68 C67 H67 120.8 . .
N4 C68 C67 122.6(8) . .
N4 C68 H68 118.7 . .
C67 C68 H68 118.7 . .
O13 C69 N5 124.5(10) . .
O13 C69 H69 117.8 . .
N5 C69 H69 117.8 . .
N5 C70 H70A 109.5 . .
N5 C70 H70B 109.5 . .
N5 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N5 C71 H71A 109.5 . .
N5 C71 H71B 109.5 . .
N5 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O14 C72 N6 125.9(10) . .
O14 C72 H72 117.1 . .
N6 C72 H72 117.1 . .
N6 C73 H73A 109.5 . .
N6 C73 H73B 109.5 . .
N6 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N6 C74 H74A 109.5 . .
N6 C74 H74B 109.5 . .
N6 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O15 C75 N7 123.1(10) . .
O15 C75 H75 118.4 . .
N7 C75 H75 118.4 . .
N7 C76 H76A 109.5 . .
N7 C76 H76B 109.5 . .
N7 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N7 C77 H77A 109.5 . .
N7 C77 H77B 109.5 . .
N7 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.032(5) .
Co1 O5 2.229(6) .
Co1 O6 2.117(6) .
Co1 O11 2.034(5) 4_465
Co1 N3 2.159(6) .
Co1 N4 2.086(7) .
Co2 O2 2.112(5) .
Co2 O3 2.081(5) 1_565
Co2 O6 2.130(5) .
Co2 O7 2.123(5) 3_445
Co2 O9 2.086(6) .
Co2 O12 2.166(6) 4_465
Co3 O4 2.027(5) 1_565
Co3 O7 2.140(6) 3_445
Co3 O8 2.234(6) 3_445
Co3 O10 2.029(6) .
Co3 N1 2.129(7) .
Co3 N2 2.122(6) .
O1 C1 1.253(9) .
O2 C1 1.262(9) .
O3 Co2 2.081(5) 1_545
O3 C16 1.271(9) .
O4 Co3 2.027(5) 1_545
O4 C16 1.260(9) .
O5 C17 1.267(9) .
O6 C17 1.301(9) .
O7 Co2 2.123(5) 3
O7 Co3 2.140(6) 3
O7 C32 1.287(9) .
O8 Co3 2.233(5) 3
O8 C32 1.255(9) .
O9 C33 1.249(10) .
O10 C33 1.266(9) .
O11 Co1 2.034(5) 4_564
O11 C48 1.266(9) .
O12 Co2 2.166(6) 4_564
O12 C48 1.252(10) .
O13 C69 1.211(14) .
O14 C72 1.215(11) .
O15 C75 1.235(13) .
O16 H16A 0.8201 .
O16 H16B 0.8200 .
N1 C49 1.333(10) .
N1 C53 1.332(12) .
N2 C54 1.356(11) .
N2 C58 1.342(10) .
N3 C59 1.336(10) .
N3 C63 1.315(11) .
N4 C64 1.338(10) .
N4 C68 1.347(10) .
N5 C69 1.341(14) .
N5 C70 1.434(13) .
N5 C71 1.444(14) .
N6 C72 1.343(13) .
N6 C73 1.436(17) .
N6 C74 1.456(13) .
N7 C75 1.346(12) .
N7 C76 1.425(13) .
N7 C77 1.450(12) .
C1 C2 1.522(9) .
C2 C3 1.369(11) .
C2 C7 1.418(11) .
C3 H3 0.9500 .
C3 C4 1.387(11) .
C4 H4 0.9500 .
C4 C5 1.396(12) .
C5 C6 1.399(12) .
C5 C8 1.450(10) .
C6 H6 0.9500 .
C6 C7 1.392(10) .
C7 H7 0.9500 .
C8 C9 1.194(11) .
C9 C10 1.434(11) .
C10 C11 1.403(12) .
C10 C15 1.407(12) .
C11 H11 0.9500 .
C11 C12 1.417(10) .
C12 H12 0.9500 .
C12 C13 1.403(11) .
C13 C14 1.391(10) .
C13 C16 1.508(9) .
C14 H14 0.9500 .
C14 C15 1.388(10) .
C15 H15 0.9500 .
C17 C18 1.479(10) .
C18 C19 1.399(10) .
C18 C23 1.400(10) .
C19 H19 0.9500 .
C19 C20 1.371(12) .
C20 H20 0.9500 .
C20 C21 1.410(11) .
C21 C22 1.400(11) .
C21 C24 1.435(11) .
C22 H22 0.9500 .
C22 C23 1.394(11) .
C23 H23 0.9500 .
C24 C25 1.197(12) .
C25 C26 1.446(11) .
C26 C27 1.395(12) .
C26 C31 1.421(11) .
C27 H27 0.9500 .
C27 C28 1.387(12) .
C28 H28 0.9500 .
C28 C29 1.405(10) .
C29 C30 1.374(11) .
C29 C32 1.504(10) .
C30 H30 0.9500 .
C30 C31 1.408(11) .
C31 H31 0.9500 .
C33 C34 1.512(11) .
C34 C35 1.389(12) .
C34 C39 1.399(11) .
C35 H35 0.9500 .
C35 C36 1.391(11) .
C36 H36 0.9500 .
C36 C37 1.426(11) .
C37 C38 1.408(13) .
C37 C40 1.440(12) .
C38 H38 0.9500 .
C38 C39 1.379(12) .
C39 H39 0.9500 .
C40 C41 1.212(12) .
C41 C42 1.445(12) .
C42 C43 1.395(14) .
C42 C47 1.403(12) .
C43 H43 0.9500 .
C43 C44 1.404(14) .
C44 H44 0.9500 .
C44 C45 1.406(10) .
C45 C46 1.376(12) .
C45 C48 1.514(10) .
C46 H46 0.9500 .
C46 C47 1.410(12) .
C47 H47 0.9500 .
C49 H49 0.9500 .
C49 C50 1.401(13) .
C50 H50 0.9500 .
C50 C51 1.397(14) .
C51 H51 0.9500 .
C51 C52 1.385(13) .
C52 H52 0.9500 .
C52 C53 1.403(12) .
C53 C54 1.497(11) .
C54 C55 1.390(12) .
C55 H55 0.9500 .
C55 C56 1.388(14) .
C56 H56 0.9500 .
C56 C57 1.386(14) .
C57 H57 0.9500 .
C57 C58 1.405(13) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.395(12) .
C60 H60 0.9500 .
C60 C61 1.367(12) .
C61 H61 0.9500 .
C61 C62 1.386(12) .
C62 H62 0.9500 .
C62 C63 1.410(12) .
C63 C64 1.498(10) .
C64 C65 1.411(12) .
C65 H65 0.9500 .
C65 C66 1.395(13) .
C66 H66 0.9500 .
C66 C67 1.407(13) .
C67 H67 0.9500 .
C67 C68 1.387(13) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72 0.9500 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
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
Co1 O1 C1 O2 25.2(10) .
Co1 O1 C1 C2 -155.0(5) .
Co1 O5 C17 O6 -2.4(6) .
Co1 O5 C17 C18 171.9(6) .
Co1 O6 C17 O5 2.6(7) .
Co1 O6 C17 C18 -171.9(6) .
Co1 O11 C48 O12 -36.5(10) 4_564
Co1 O11 C48 C45 140.8(5) 4_564
Co1 N3 C59 C60 -178.1(6) .
Co1 N3 C63 C62 178.3(6) .
Co1 N3 C63 C64 -4.8(9) .
Co1 N4 C64 C63 5.1(9) .
Co1 N4 C64 C65 -178.9(6) .
Co1 N4 C68 C67 178.4(7) .
Co2 O2 C1 O1 -13.0(14) .
Co2 O2 C1 C2 167.1(5) .
Co2 O3 C16 O4 0.0(13) 1_545
Co2 O3 C16 C13 -178.7(5) 1_545
Co2 O6 C17 O5 -120.5(8) .
Co2 O6 C17 C18 65.0(10) .
Co2 O7 C32 O8 123.7(7) 3
Co2 O7 C32 C29 -61.6(9) 3
Co2 O9 C33 O10 -6.2(12) .
Co2 O9 C33 C34 177.4(5) .
Co2 O12 C48 O11 -15.6(11) 4_564
Co2 O12 C48 C45 167.3(4) 4_564
Co3 O4 C16 O3 -21.3(12) 1_545
Co3 O4 C16 C13 157.5(5) 1_545
Co3 O7 C32 O8 0.1(7) 3
Co3 O7 C32 C29 174.9(5) 3
Co3 O8 C32 O7 -0.1(6) 3
Co3 O8 C32 C29 -174.8(6) 3
Co3 O10 C33 O9 -16.3(11) .
Co3 O10 C33 C34 160.1(5) .
Co3 N1 C49 C50 -177.6(6) .
Co3 N1 C53 C52 178.2(6) .
Co3 N1 C53 C54 2.4(9) .
Co3 N2 C54 C53 -0.6(9) .
Co3 N2 C54 C55 -178.2(6) .
Co3 N2 C58 C57 176.9(7) .
O1 C1 C2 C3 11.9(10) .
O1 C1 C2 C7 -168.6(7) .
O2 C1 C2 C3 -168.2(7) .
O2 C1 C2 C7 11.3(11) .
O5 C17 C18 C19 17.2(11) .
O5 C17 C18 C23 -157.8(7) .
O6 C17 C18 C19 -168.5(7) .
O6 C17 C18 C23 16.6(10) .
O9 C33 C34 C35 149.9(7) .
O9 C33 C34 C39 -30.4(10) .
O10 C33 C34 C35 -26.9(10) .
O10 C33 C34 C39 152.9(7) .
N1 C49 C50 C51 -0.9(13) .
N1 C53 C54 N2 -1.2(10) .
N1 C53 C54 C55 176.3(8) .
N2 C54 C55 C56 1.7(13) .
N3 C59 C60 C61 1.1(13) .
N3 C63 C64 N4 -0.1(10) .
N3 C63 C64 C65 -176.0(8) .
N4 C64 C65 C66 1.3(13) .
C1 C2 C3 C4 -179.9(8) .
C1 C2 C7 C6 179.4(7) .
C2 C3 C4 C5 -0.6(13) .
C3 C2 C7 C6 -1.0(12) .
C3 C4 C5 C6 1.2(13) .
C3 C4 C5 C8 179.7(8) .
C4 C5 C6 C7 -1.7(13) .
C5 C6 C7 C2 1.6(12) .
C7 C2 C3 C4 0.5(12) .
C8 C5 C6 C7 179.8(8) .
C9 C10 C11 C12 -177.4(9) .
C9 C10 C15 C14 178.3(9) .
C10 C11 C12 C13 -0.5(13) .
C11 C10 C15 C14 -1.4(14) .
C11 C12 C13 C14 -2.1(13) .
C11 C12 C13 C16 176.7(8) .
C12 C13 C14 C15 3.1(13) .
C12 C13 C16 O3 -1.9(11) .
C12 C13 C16 O4 179.2(8) .
C13 C14 C15 C10 -1.3(14) .
C14 C13 C16 O3 176.8(7) .
C14 C13 C16 O4 -2.0(12) .
C15 C10 C11 C12 2.3(14) .
C16 C13 C14 C15 -175.7(8) .
C17 C18 C19 C20 -175.7(7) .
C17 C18 C23 C22 175.1(7) .
C18 C19 C20 C21 1.0(13) .
C19 C18 C23 C22 0.2(12) .
C19 C20 C21 C22 -0.5(12) .
C19 C20 C21 C24 176.6(8) .
C20 C21 C22 C23 -0.1(12) .
C21 C22 C23 C18 0.3(12) .
C23 C18 C19 C20 -0.9(12) .
C24 C21 C22 C23 -177.4(8) .
C25 C26 C27 C28 172.8(8) .
C25 C26 C31 C30 -174.1(8) .
C26 C27 C28 C29 3.3(12) .
C27 C26 C31 C30 3.6(12) .
C27 C28 C29 C30 -0.4(12) .
C27 C28 C29 C32 -179.3(7) .
C28 C29 C30 C31 -0.7(12) .
C28 C29 C32 O7 -12.3(10) .
C28 C29 C32 O8 162.3(7) .
C29 C30 C31 C26 -0.8(12) .
C30 C29 C32 O7 168.8(7) .
C30 C29 C32 O8 -16.5(11) .
C31 C26 C27 C28 -4.9(13) .
C32 C29 C30 C31 178.1(7) .
C33 C34 C35 C36 -178.8(7) .
C33 C34 C39 C38 179.0(7) .
C34 C35 C36 C37 0.0(12) .
C35 C34 C39 C38 -1.3(12) .
C35 C36 C37 C38 -1.6(12) .
C35 C36 C37 C40 -178.2(7) .
C36 C37 C38 C39 1.8(12) .
C37 C38 C39 C34 -0.3(12) .
C39 C34 C35 C36 1.5(12) .
C40 C37 C38 C39 178.3(8) .
C41 C42 C43 C44 177.6(8) .
C41 C42 C47 C46 -178.5(8) .
C42 C43 C44 C45 2.3(14) .
C43 C42 C47 C46 2.0(13) .
C43 C44 C45 C46 -0.8(13) .
C43 C44 C45 C48 176.3(8) .
C44 C45 C46 C47 -0.1(13) .
C44 C45 C48 O11 -170.2(7) .
C44 C45 C48 O12 7.2(11) .
C45 C46 C47 C42 -0.5(14) .
C46 C45 C48 O11 6.9(10) .
C46 C45 C48 O12 -175.7(7) .
C47 C42 C43 C44 -3.0(14) .
C48 C45 C46 C47 -177.2(8) .
C49 N1 C53 C52 0.0(12) .
C49 N1 C53 C54 -175.8(7) .
C49 C50 C51 C52 0.8(14) .
C50 C51 C52 C53 -0.3(14) .
C51 C52 C53 N1 0.0(13) .
C51 C52 C53 C54 175.4(8) .
C52 C53 C54 N2 -177.0(8) .
C52 C53 C54 C55 0.5(13) .
C53 N1 C49 C50 0.5(13) .
C53 C54 C55 C56 -175.7(8) .
C54 N2 C58 C57 0.6(13) .
C54 C55 C56 C57 -0.6(13) .
C55 C56 C57 C58 -0.4(14) .
C56 C57 C58 N2 0.4(14) .
C58 N2 C54 C53 175.9(7) .
C58 N2 C54 C55 -1.7(12) .
C59 N3 C63 C62 1.3(12) .
C59 N3 C63 C64 178.2(7) .
C59 C60 C61 C62 -0.7(13) .
C60 C61 C62 C63 0.6(13) .
C61 C62 C63 N3 -1.0(12) .
C61 C62 C63 C64 -177.7(7) .
C62 C63 C64 N4 176.9(7) .
C62 C63 C64 C65 0.9(12) .
C63 N3 C59 C60 -1.4(13) .
C63 C64 C65 C66 177.0(8) .
C64 N4 C68 C67 -1.0(13) .
C64 C65 C66 C67 -2.7(14) .
C65 C66 C67 C68 2.2(14) .
C66 C67 C68 N4 -0.4(15) .
C68 N4 C64 C63 -175.4(7) .
C68 N4 C64 C65 0.6(12) .
C70 N5 C69 O13 2.7(16) .
C71 N5 C69 O13 176.6(10) .
C73 N6 C72 O14 0.7(15) .
C74 N6 C72 O14 176.9(10) .
C76 N7 C75 O15 6.7(15) .
C77 N7 C75 O15 -178.5(9) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)
