#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117119.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_7117119
loop_
_publ_author_name
'Chuan-Lei Zhang'
'Yan-Le Li'
'Ting Wang'
'Ze-Min Ju'
'He-Gen Zheng'
'Jing Ma'
_publ_section_title
;
 Three different metal-organic frameworks derived from a one-pot
 crystallization and their controllable synthesis
;
_journal_name_full               Chem.Commun.
_journal_page_first              8338
_journal_paper_doi               10.1039/C5cc01072A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C60 H65 Co N4 O11'
_chemical_formula_weight         1077.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.9870(10)
_cell_angle_beta                 92.3480(10)
_cell_angle_gamma                106.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6129(4)
_cell_length_b                   14.9365(6)
_cell_length_c                   18.7658(8)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.32
_cell_volume                     2673.70(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18459
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12220
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                7408
_reflns_number_total             12220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01072a2.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.21932(4) 0.33577(3) 0.33319(2) 0.02456(13) Uani 1 1 d . . .
O1 O 1.0237(2) 0.23409(17) 0.30581(13) 0.0319(5) Uani 1 1 d . . .
O6 O 0.4063(2) -0.55696(17) 0.36405(13) 0.0335(6) Uani 1 1 d . . .
O10 O 1.1574(2) 0.43638(17) 0.41791(13) 0.0377(6) Uani 1 1 d . . .
H10A H 1.1701 0.4276 0.4598 0.057 Uiso 1 1 d R . .
H10B H 1.0753 0.4269 0.4063 0.057 Uiso 1 1 d R . .
O5 O 0.6096(2) -0.50996(18) 0.33502(14) 0.0385(6) Uani 1 1 d . . .
N1 N 1.2896(3) 0.2325(2) 0.24392(15) 0.0287(6) Uani 1 1 d . . .
C42 C 1.3615(3) -0.0265(2) -0.00538(19) 0.0297(7) Uani 1 1 d U . .
O9 O 1.2265(2) -0.05043(18) -0.00901(14) 0.0397(6) Uani 1 1 d . . .
N3 N 1.1618(3) 0.39611(19) 0.24839(15) 0.0284(6) Uani 1 1 d . . .
N2 N 1.2813(3) 0.2574(2) 0.40248(16) 0.0312(6) Uani 1 1 d . . .
O2 O 0.9070(2) 0.32481(18) 0.37507(15) 0.0428(6) Uani 1 1 d . . .
O7 O 0.9309(3) 0.5948(2) 0.13841(15) 0.0511(7) Uani 1 1 d . . .
O3 O 0.3256(3) -0.4298(2) -0.19561(15) 0.0453(7) Uani 1 1 d . . .
H3 H 0.3414 -0.4623 -0.2389 0.068 Uiso 1 1 d R . .
C45 C 0.9580(4) -0.1722(4) 0.0016(3) 0.0577(11) Uani 1 1 d U . .
H45A H 1.0092 -0.1215 0.0485 0.069 Uiso 1 1 calc R . .
H45B H 0.9766 -0.2337 -0.0029 0.069 Uiso 1 1 calc R . .
N4 N 0.4249(3) -0.1723(2) 0.21699(17) 0.0371(7) Uani 1 1 d . . .
C16 C 0.5000(3) -0.4953(2) 0.34945(18) 0.0285(7) Uani 1 1 d U . .
C39 C 1.3844(3) 0.1093(2) 0.12344(18) 0.0285(7) Uani 1 1 d U . .
C2 C 0.7919(3) 0.1599(2) 0.29490(19) 0.0292(7) Uani 1 1 d U . .
C51 C 1.0863(3) 0.4644(2) 0.13440(19) 0.0310(7) Uani 1 1 d U . .
C13 C 0.3357(4) -0.3046(3) 0.33814(19) 0.0349(8) Uani 1 1 d U . .
H13A H 0.2524 -0.2959 0.3411 0.042 Uiso 1 1 calc R . .
C50 C 1.0070(3) 0.4507(3) 0.1891(2) 0.0342(8) Uani 1 1 d U . .
H50A H 0.9272 0.4652 0.1893 0.041 Uiso 1 1 calc R . .
C38 C 1.2612(3) 0.0751(3) 0.14500(19) 0.0320(8) Uani 1 1 d U . .
H38A H 1.2081 0.0098 0.1201 0.038 Uiso 1 1 calc R . .
C15 C 0.4789(3) -0.4013(2) 0.34570(18) 0.0292(7) Uani 1 1 d U . .
C52 C 1.0430(3) 0.4867(2) 0.06712(19) 0.0302(7) Uani 1 1 d U . .
C5 C 0.6699(3) 0.1719(3) 0.3104(2) 0.0347(8) Uani 1 1 d U . .
H5A H 0.6656 0.2337 0.3410 0.042 Uiso 1 1 calc R . .
C40 C 1.4396(3) 0.0494(2) 0.06014(19) 0.0290(7) Uani 1 1 d U . .
C29 C 1.4395(4) 0.0624(2) 0.47897(19) 0.0342(8) Uani 1 1 d U . .
O8 O 1.2373(3) -0.0137(2) 0.51340(19) 0.0628(9) Uani 1 1 d . . .
C37 C 1.2180(3) 0.1384(3) 0.20344(19) 0.0314(8) Uani 1 1 d U . .
H37A H 1.1340 0.1141 0.2154 0.038 Uiso 1 1 calc R . .
C53 C 1.0782(3) 0.4409(2) -0.0027(2) 0.0328(8) Uani 1 1 d U . .
H53 H 1.1316 0.4004 -0.0048 0.039 Uiso 1 1 calc R . .
C23 C 0.3822(4) -0.3856(3) -0.0629(2) 0.0375(8) Uani 1 1 d U . .
C48 C 1.2088(3) 0.4482(3) 0.1418(2) 0.0339(8) Uani 1 1 d U . .
H48A H 1.2686 0.4598 0.1085 0.041 Uiso 1 1 calc R . .
C1 C 0.9164(3) 0.2463(2) 0.32806(19) 0.0298(7) Uani 1 1 d U . .
C14 C 0.3583(3) -0.3850(2) 0.35146(19) 0.0318(8) Uani 1 1 d U . .
H14A H 0.2903 -0.4288 0.3646 0.038 Uiso 1 1 calc R . .
C19 C 0.4383(4) -0.3454(3) 0.0715(2) 0.0487(10) Uani 1 1 d U . .
H19A H 0.4903 -0.3480 0.1115 0.058 Uiso 1 1 calc R . .
C10 C 0.4365(4) -0.2367(2) 0.32036(19) 0.0340(8) Uani 1 1 d U . .
C35 C 1.4110(4) 0.2635(3) 0.2258(2) 0.0338(8) Uani 1 1 d U . .
H35A H 1.4657 0.3269 0.2549 0.041 Uiso 1 1 calc R . .
C9 C 0.4128(4) -0.1543(3) 0.2978(2) 0.0382(9) Uani 1 1 d U . .
H9A H 0.3248 -0.1503 0.3067 0.046 Uiso 1 1 calc R . .
H9B H 0.4768 -0.0913 0.3288 0.046 Uiso 1 1 calc R . .
C7 C 0.5561(4) 0.0006(3) 0.2339(2) 0.0357(8) Uani 1 1 d U . .
C47 C 1.2411(3) 0.4152(3) 0.19832(19) 0.0330(8) Uani 1 1 d U . .
H47A H 1.3237 0.4055 0.2018 0.040 Uiso 1 1 calc R . .
C27 C 1.4554(4) 0.2281(3) 0.4675(2) 0.0367(8) Uani 1 1 d U . .
H27A H 1.5411 0.2535 0.4938 0.044 Uiso 1 1 calc R . .
C18 C 0.3424(4) -0.2979(3) 0.0877(2) 0.0376(8) Uani 1 1 d U . .
C24 C 0.4005(4) -0.4392(3) -0.1417(2) 0.0407(9) Uani 1 1 d U . .
C56 C 1.5717(4) 0.0701(3) 0.4734(2) 0.0363(8) Uani 1 1 d U . .
H56 H 1.6208 0.1177 0.4550 0.044 Uiso 1 1 calc R . .
C26 C 1.4028(4) 0.2879(3) 0.4410(2) 0.0353(8) Uani 1 1 d U . .
H26A H 1.4549 0.3531 0.4505 0.042 Uiso 1 1 calc R . .
C49 C 1.0458(3) 0.4156(3) 0.2435(2) 0.0339(8) Uani 1 1 d U . .
H49A H 0.9889 0.4050 0.2784 0.041 Uiso 1 1 calc R . .
C43 C 1.1457(4) -0.1296(3) -0.0741(2) 0.0385(9) Uani 1 1 d U . .
H43A H 1.1653 -0.1908 -0.0789 0.046 Uiso 1 1 calc R . .
H43B H 1.1635 -0.1144 -0.1198 0.046 Uiso 1 1 calc R . .
C54 C 0.9622(4) 0.5476(3) 0.0693(2) 0.0335(8) Uani 1 1 d U . .
C36 C 1.4592(4) 0.2065(2) 0.16634(19) 0.0330(8) Uani 1 1 d U . .
H36A H 1.5426 0.2334 0.1548 0.040 Uiso 1 1 calc R . .
O4 O 0.4772(3) -0.4866(3) -0.15519(17) 0.0679(9) Uani 1 1 d . . .
C22 C 0.2893(4) -0.3356(3) -0.0476(2) 0.0396(9) Uani 1 1 d U . .
H22A H 0.2395 -0.3308 -0.0873 0.048 Uiso 1 1 calc R . .
C8 C 0.4306(4) -0.0835(3) 0.1982(2) 0.0402(9) Uani 1 1 d U . .
H8A H 0.3557 -0.0612 0.2150 0.048 Uiso 1 1 calc R . .
H8B H 0.4224 -0.1011 0.1434 0.048 Uiso 1 1 calc R . .
C21 C 0.2699(4) -0.2922(3) 0.0273(2) 0.0398(9) Uani 1 1 d U . .
H21A H 0.2070 -0.2588 0.0369 0.048 Uiso 1 1 calc R . .
C30 C 1.3655(4) -0.0101(3) 0.5059(2) 0.0381(9) Uani 1 1 d U . .
C3 C 0.7938(4) 0.0668(3) 0.2486(2) 0.0392(8) Uani 1 1 d U . .
H3A H 0.8746 0.0568 0.2375 0.047 Uiso 1 1 calc R . .
C41 C 1.5772(3) 0.0732(2) 0.06362(19) 0.0320(8) Uani 1 1 d U . .
H41 H 1.6301 0.1226 0.1071 0.038 Uiso 1 1 calc R . .
C25 C 1.2084(4) 0.1635(3) 0.3916(2) 0.0389(9) Uani 1 1 d U . .
H25A H 1.1225 0.1407 0.3659 0.047 Uiso 1 1 calc R . .
C57 C 1.3815(4) 0.1302(3) 0.45530(19) 0.0341(8) Uani 1 1 d U . .
C46 C 0.8119(4) -0.1872(4) 0.0064(3) 0.0646(12) Uani 1 1 d U . .
H46A H 0.7898 -0.2061 0.0497 0.097 Uiso 1 1 calc R . .
H46B H 0.7605 -0.2387 -0.0391 0.097 Uiso 1 1 calc R . .
H46C H 0.7930 -0.1263 0.0118 0.097 Uiso 1 1 calc R . .
C17 C 0.3140(4) -0.2575(3) 0.1682(2) 0.0405(9) Uani 1 1 d U . .
H17A H 0.2350 -0.2371 0.1672 0.049 Uiso 1 1 calc R . .
H17B H 0.2966 -0.3099 0.1897 0.049 Uiso 1 1 calc R . .
C12 C 0.5828(4) -0.3301(3) 0.3323(2) 0.0435(9) Uani 1 1 d U . .
H12A H 0.6670 -0.3374 0.3315 0.052 Uiso 1 1 calc R . .
C31 C 1.1503(5) -0.0906(4) 0.5340(3) 0.0799(16) Uani 1 1 d U . .
H31A H 1.0719 -0.0723 0.5489 0.096 Uiso 1 1 calc R . .
H31B H 1.1945 -0.0976 0.5772 0.096 Uiso 1 1 calc R . .
C4 C 0.6781(4) -0.0115(3) 0.2185(2) 0.0440(9) Uani 1 1 d U . .
H4A H 0.6822 -0.0732 0.1875 0.053 Uiso 1 1 calc R . .
C44 C 1.0021(4) -0.1419(3) -0.0643(2) 0.0438(9) Uani 1 1 d U . .
H44A H 0.9856 -0.0794 -0.0585 0.053 Uiso 1 1 calc R . .
H44B H 0.9474 -0.1913 -0.1106 0.053 Uiso 1 1 calc R . .
C6 C 0.5536(4) 0.0926(3) 0.2808(2) 0.0369(8) Uani 1 1 d U . .
H6A H 0.4729 0.1018 0.2928 0.044 Uiso 1 1 calc R . .
C28 C 1.2535(4) 0.0992(3) 0.4162(2) 0.0408(9) Uani 1 1 d U . .
H28A H 1.1985 0.0349 0.4068 0.049 Uiso 1 1 calc R . .
C11 C 0.5613(4) -0.2493(3) 0.3203(2) 0.0463(10) Uani 1 1 d U . .
H11A H 0.6316 -0.2022 0.3119 0.056 Uiso 1 1 calc R . .
C55 C 0.8616(7) 0.6639(4) 0.1420(3) 0.0850(17) Uani 1 1 d U . .
H55A H 0.7736 0.6294 0.1131 0.102 Uiso 1 1 calc R . .
H55B H 0.9079 0.7115 0.1196 0.102 Uiso 1 1 calc R . .
C32 C 1.1107(8) -0.1869(6) 0.4692(5) 0.131(2) Uani 1 1 d U . .
H32A H 1.1139 -0.1712 0.4229 0.157 Uiso 1 1 calc R . .
H32B H 1.1793 -0.2177 0.4715 0.157 Uiso 1 1 calc R . .
C33 C 0.9825(8) -0.2639(6) 0.4593(5) 0.127(2) Uani 1 1 d U . .
H33A H 0.9697 -0.2724 0.5079 0.152 Uiso 1 1 calc R . .
H33B H 0.9123 -0.2400 0.4456 0.152 Uiso 1 1 calc R . .
C20 C 0.4587(4) -0.3885(3) -0.0018(2) 0.0502(10) Uani 1 1 d U . .
H20A H 0.5238 -0.4199 -0.0109 0.060 Uiso 1 1 calc R . .
C34 C 0.9684(7) -0.3591(5) 0.4034(4) 0.124(2) Uani 1 1 d U . .
H34A H 0.8826 -0.4041 0.4014 0.186 Uiso 1 1 calc R . .
H34B H 1.0359 -0.3847 0.4168 0.186 Uiso 1 1 calc R . .
H34C H 0.9771 -0.3526 0.3545 0.186 Uiso 1 1 calc R . .
O1W O 0.2714(3) 0.5703(2) 0.55795(14) 0.0497(7) Uani 1 1 d . . .
H1WA H 0.2528 0.5669 0.6008 0.075 Uiso 1 1 d R . .
H1WB H 0.2780 0.6282 0.5577 0.075 Uiso 1 1 d R . .
C60 C 1.0069(10) 0.8903(7) 0.2395(5) 0.170(3) Uani 1 1 d DU . .
H60A H 1.0583 0.9452 0.2833 0.255 Uiso 1 1 calc R . .
H60B H 0.9305 0.9049 0.2231 0.255 Uiso 1 1 calc R . .
H60C H 1.0599 0.8798 0.1991 0.255 Uiso 1 1 calc R . .
C59 C 0.9611(10) 0.7936(7) 0.2607(6) 0.168(3) Uani 1 1 d DU . .
H59A H 1.0355 0.7675 0.2588 0.202 Uiso 1 1 calc R . .
H59B H 0.9460 0.8144 0.3134 0.202 Uiso 1 1 calc R . .
C58 C 0.8514(9) 0.7152(6) 0.2197(4) 0.132(2) Uani 1 1 d DU . .
H58B H 0.7761 0.7400 0.2203 0.158 Uiso 1 1 calc R . .
H58A H 0.8329 0.6674 0.2457 0.158 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'
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
O10 Co1 O6 86.52(9) . 1_665
O10 Co1 O1 89.83(9) . .
O6 Co1 O1 176.21(9) 1_665 .
O10 Co1 N1 178.50(10) . .
O6 Co1 N1 92.01(10) 1_665 .
O1 Co1 N1 91.64(10) . .
O10 Co1 N2 98.21(10) . .
O6 Co1 N2 90.55(10) 1_665 .
O1 Co1 N2 91.00(10) . .
N1 Co1 N2 82.09(10) . .
O10 Co1 N3 90.58(10) . .
O6 Co1 N3 91.37(9) 1_665 .
O1 Co1 N3 87.63(9) . .
N1 Co1 N3 89.17(10) . .
N2 Co1 N3 171.11(10) . .
C1 O1 Co1 130.2(2) . .
C16 O6 Co1 151.0(2) . 1_445
Co1 O10 H10A 109.2 . .
Co1 O10 H10B 109.3 . .
H10A O10 H10B 109.5 . .
C37 N1 C35 115.8(3) . .
C37 N1 Co1 124.5(2) . .
C35 N1 Co1 119.7(2) . .
O9 C42 C41 122.7(3) . 2_855
O9 C42 C40 117.9(3) . .
C41 C42 C40 119.4(3) 2_855 .
C42 O9 C43 118.6(3) . .
C47 N3 C49 115.9(3) . .
C47 N3 Co1 121.3(2) . .
C49 N3 Co1 122.8(2) . .
C26 N2 C25 116.2(3) . .
C26 N2 Co1 122.7(2) . .
C25 N2 Co1 119.0(2) . .
C54 O7 C55 117.5(3) . .
C24 O3 H3 108.9 . .
C44 C45 C46 113.3(4) . .
C44 C45 H45A 108.9 . .
C46 C45 H45A 108.9 . .
C44 C45 H45B 108.9 . .
C46 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
C8 N4 C9 111.0(3) . .
C8 N4 C17 110.3(3) . .
C9 N4 C17 110.6(3) . .
O6 C16 O5 123.4(3) . .
O6 C16 C15 118.5(3) . .
O5 C16 C15 118.1(3) . .
C36 C39 C38 115.7(3) . .
C36 C39 C40 119.4(3) . .
C38 C39 C40 124.9(3) . .
C5 C2 C3 117.8(3) . .
C5 C2 C1 120.0(3) . .
C3 C2 C1 122.2(3) . .
C50 C51 C48 115.9(3) . .
C50 C51 C52 123.7(3) . .
C48 C51 C52 120.2(3) . .
C14 C13 C10 120.5(3) . .
C14 C13 H13A 119.8 . .
C10 C13 H13A 119.8 . .
C51 C50 C49 120.4(3) . .
C51 C50 H50A 119.8 . .
C49 C50 H50A 119.8 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C14 C15 C12 118.4(3) . .
C14 C15 C16 121.9(3) . .
C12 C15 C16 119.7(3) . .
C53 C52 C54 117.6(3) . .
C53 C52 C51 118.6(3) . .
C54 C52 C51 123.7(3) . .
C2 C5 C6 120.8(3) . .
C2 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C41 C40 C42 117.6(3) . .
C41 C40 C39 118.5(3) . .
C42 C40 C39 123.8(3) . .
C56 C29 C30 118.3(3) . .
C56 C29 C57 119.0(3) . .
C30 C29 C57 122.7(3) . .
C30 O8 C31 121.3(3) . .
N1 C37 C38 124.0(3) . .
N1 C37 H37A 118.0 . .
C38 C37 H37A 118.0 . .
C54 C53 C52 123.3(3) 2_765 .
C54 C53 H53 118.4 2_765 .
C52 C53 H53 118.4 . .
C22 C23 C20 118.6(4) . .
C22 C23 C24 122.5(3) . .
C20 C23 C24 118.9(4) . .
C47 C48 C51 120.0(3) . .
C47 C48 H48A 120.0 . .
C51 C48 H48A 120.0 . .
O2 C1 O1 124.8(3) . .
O2 C1 C2 118.0(3) . .
O1 C1 C2 117.2(3) . .
C15 C14 C13 121.2(3) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C20 C19 C18 121.7(4) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.2 . .
C11 C10 C13 118.1(3) . .
C11 C10 C9 119.6(3) . .
C13 C10 C9 122.2(3) . .
N1 C35 C36 123.6(3) . .
N1 C35 H35A 118.2 . .
C36 C35 H35A 118.2 . .
N4 C9 C10 110.5(3) . .
N4 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N4 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C6 C7 C4 118.1(3) . .
C6 C7 C8 121.3(3) . .
C4 C7 C8 120.5(3) . .
N3 C47 C48 124.3(3) . .
N3 C47 H47A 117.9 . .
C48 C47 H47A 117.9 . .
C26 C27 C57 120.7(3) . .
C26 C27 H27A 119.7 . .
C57 C27 H27A 119.7 . .
C21 C18 C19 117.8(4) . .
C21 C18 C17 121.1(4) . .
C19 C18 C17 121.1(3) . .
O4 C24 O3 123.1(4) . .
O4 C24 C23 122.6(4) . .
O3 C24 C23 114.3(3) . .
C29 C56 C30 123.2(3) . 2_856
C29 C56 H56 118.4 . .
C30 C56 H56 118.4 2_856 .
N2 C26 C27 123.5(3) . .
N2 C26 H26A 118.2 . .
C27 C26 H26A 118.2 . .
N3 C49 C50 123.3(3) . .
N3 C49 H49A 118.4 . .
C50 C49 H49A 118.4 . .
O9 C43 C44 108.5(3) . .
O9 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
O9 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
O7 C54 C53 123.4(3) . 2_765
O7 C54 C52 117.5(3) . .
C53 C54 C52 119.1(3) 2_765 .
C35 C36 C39 120.6(3) . .
C35 C36 H36A 119.7 . .
C39 C36 H36A 119.7 . .
C23 C22 C21 120.2(4) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
N4 C8 C7 113.4(3) . .
N4 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
N4 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C18 C21 C22 121.3(4) . .
C18 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
O8 C30 C56 124.3(3) . 2_856
O8 C30 C29 117.1(3) . .
C56 C30 C29 118.5(3) 2_856 .
C4 C3 C2 121.3(4) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C42 C41 C40 123.0(3) 2_855 .
C42 C41 H41 118.5 2_855 .
C40 C41 H41 118.5 . .
N2 C25 C28 123.8(3) . .
N2 C25 H25A 118.1 . .
C28 C25 H25A 118.1 . .
C27 C57 C28 115.5(3) . .
C27 C57 C29 121.5(3) . .
C28 C57 C29 122.9(3) . .
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 . .
N4 C17 C18 112.2(3) . .
N4 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
N4 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C11 C12 C15 120.4(4) . .
C11 C12 H12A 119.8 . .
C15 C12 H12A 119.8 . .
O8 C31 C32 110.8(5) . .
O8 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
O8 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
C3 C4 C7 120.9(4) . .
C3 C4 H4A 119.5 . .
C7 C4 H4A 119.5 . .
C45 C44 C43 115.9(3) . .
C45 C44 H44A 108.3 . .
C43 C44 H44A 108.3 . .
C45 C44 H44B 108.3 . .
C43 C44 H44B 108.3 . .
H44A C44 H44B 107.4 . .
C7 C6 C5 121.1(4) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C25 C28 C57 120.2(3) . .
C25 C28 H28A 119.9 . .
C57 C28 H28A 119.9 . .
C12 C11 C10 121.1(3) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
O7 C55 C58 110.1(5) . .
O7 C55 H55A 109.6 . .
C58 C55 H55A 109.6 . .
O7 C55 H55B 109.6 . .
C58 C55 H55B 109.6 . .
H55A C55 H55B 108.2 . .
C33 C32 C31 122.0(7) . .
C33 C32 H32A 106.8 . .
C31 C32 H32A 106.8 . .
C33 C32 H32B 106.8 . .
C31 C32 H32B 106.8 . .
H32A C32 H32B 106.7 . .
C34 C33 C32 115.6(7) . .
C34 C33 H33A 108.4 . .
C32 C33 H33A 108.4 . .
C34 C33 H33B 108.4 . .
C32 C33 H33B 108.4 . .
H33A C33 H33B 107.4 . .
C19 C20 C23 120.4(4) . .
C19 C20 H20A 119.8 . .
C23 C20 H20A 119.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
H1WA O1W H1WB 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C59 C60 121.1(9) . .
C58 C59 H59A 107.1 . .
C60 C59 H59A 107.1 . .
C58 C59 H59B 107.1 . .
C60 C59 H59B 107.1 . .
H59A C59 H59B 106.8 . .
C59 C58 C55 116.0(8) . .
C59 C58 H58B 108.3 . .
C55 C58 H58B 108.3 . .
C59 C58 H58A 108.3 . .
C55 C58 H58A 108.3 . .
H58B C58 H58A 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.073(2) .
Co1 O6 2.091(2) 1_665
Co1 O1 2.129(2) .
Co1 N1 2.192(3) .
Co1 N2 2.201(3) .
Co1 N3 2.208(2) .
O1 C1 1.269(4) .
O6 C16 1.261(4) .
O6 Co1 2.091(2) 1_445
O10 H10A 0.8499 .
O10 H10B 0.8501 .
O5 C16 1.267(4) .
N1 C37 1.340(4) .
N1 C35 1.340(4) .
C42 O9 1.370(4) .
C42 C41 1.385(5) 2_855
C42 C40 1.404(4) .
O9 C43 1.426(4) .
N3 C47 1.334(4) .
N3 C49 1.348(4) .
N2 C26 1.333(4) .
N2 C25 1.343(4) .
O2 C1 1.250(4) .
O7 C54 1.363(4) .
O7 C55 1.410(5) .
O3 C24 1.327(4) .
O3 H3 0.8500 .
C45 C44 1.499(6) .
C45 C46 1.515(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
N4 C8 1.465(4) .
N4 C9 1.469(4) .
N4 C17 1.471(4) .
C16 C15 1.504(5) .
C39 C36 1.390(5) .
C39 C38 1.393(5) .
C39 C40 1.487(4) .
C2 C5 1.385(5) .
C2 C3 1.386(5) .
C2 C1 1.504(5) .
C51 C50 1.383(5) .
C51 C48 1.397(5) .
C51 C52 1.492(4) .
C13 C14 1.383(5) .
C13 C10 1.390(5) .
C13 H13A 0.9300 .
C50 C49 1.387(4) .
C50 H50A 0.9300 .
C38 C37 1.383(5) .
C38 H38A 0.9300 .
C15 C14 1.371(5) .
C15 C12 1.399(5) .
C52 C53 1.387(5) .
C52 C54 1.407(5) .
C5 C6 1.392(5) .
C5 H5A 0.9300 .
C40 C41 1.397(5) .
C29 C56 1.387(5) .
C29 C30 1.401(5) .
C29 C57 1.490(4) .
O8 C30 1.361(5) .
O8 C31 1.430(5) .
C37 H37A 0.9300 .
C53 C54 1.383(4) 2_765
C53 H53 0.9300 .
C23 C22 1.380(5) .
C23 C20 1.396(5) .
C23 C24 1.485(5) .
C48 C47 1.375(4) .
C48 H48A 0.9300 .
C14 H14A 0.9300 .
C19 C20 1.371(6) .
C19 C18 1.385(5) .
C19 H19A 0.9300 .
C10 C11 1.388(5) .
C10 C9 1.504(5) .
C35 C36 1.379(5) .
C35 H35A 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C7 C6 1.377(5) .
C7 C4 1.386(5) .
C7 C8 1.500(5) .
C47 H47A 0.9300 .
C27 C26 1.378(4) .
C27 C57 1.391(5) .
C27 H27A 0.9300 .
C18 C21 1.381(5) .
C18 C17 1.510(5) .
C24 O4 1.203(4) .
C56 C30 1.391(5) 2_856
C56 H56 0.9300 .
C26 H26A 0.9300 .
C49 H49A 0.9300 .
C43 C44 1.510(5) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C54 C53 1.383(4) 2_765
C36 H36A 0.9300 .
C22 C21 1.394(5) .
C22 H22A 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C21 H21A 0.9300 .
C30 C56 1.391(5) 2_856
C3 C4 1.382(5) .
C3 H3A 0.9300 .
C41 C42 1.385(5) 2_855
C41 H41 0.9300 .
C25 C28 1.375(5) .
C25 H25A 0.9300 .
C57 C28 1.395(5) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C12 C11 1.373(5) .
C12 H12A 0.9300 .
C31 C32 1.486(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C4 H4A 0.9300 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C6 H6A 0.9300 .
C28 H28A 0.9300 .
C11 H11A 0.9300 .
C55 C58 1.435(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C32 C33 1.477(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.430(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C20 H20A 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
C60 C59 1.576(10) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C59 C58 1.379(9) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C58 H58B 0.9700 .
C58 H58A 0.9700 .
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
O10 Co1 O1 C1 9.9(3) . . . .
O6 Co1 O1 C1 -5.9(15) 1_665 . . .
N1 Co1 O1 C1 -169.8(3) . . . .
N2 Co1 O1 C1 108.1(3) . . . .
N3 Co1 O1 C1 -80.7(3) . . . .
O10 Co1 N1 C37 -176(46) . . . .
O6 Co1 N1 C37 173.0(3) 1_665 . . .
O1 Co1 N1 C37 -8.0(3) . . . .
N2 Co1 N1 C37 82.7(3) . . . .
N3 Co1 N1 C37 -95.6(3) . . . .
O10 Co1 N1 C35 3(4) . . . .
O6 Co1 N1 C35 -8.5(2) 1_665 . . .
O1 Co1 N1 C35 170.4(2) . . . .
N2 Co1 N1 C35 -98.8(3) . . . .
N3 Co1 N1 C35 82.8(2) . . . .
C41 C42 O9 C43 2.7(5) 2_855 . . .
C40 C42 O9 C43 -178.0(3) . . . .
O10 Co1 N3 C47 135.1(3) . . . .
O6 Co1 N3 C47 48.5(3) 1_665 . . .
O1 Co1 N3 C47 -135.1(3) . . . .
N1 Co1 N3 C47 -43.5(3) . . . .
N2 Co1 N3 C47 -53.9(8) . . . .
O10 Co1 N3 C49 -45.1(3) . . . .
O6 Co1 N3 C49 -131.7(3) 1_665 . . .
O1 Co1 N3 C49 44.7(3) . . . .
N1 Co1 N3 C49 136.3(3) . . . .
N2 Co1 N3 C49 125.9(7) . . . .
O10 Co1 N2 C26 -87.7(3) . . . .
O6 Co1 N2 C26 -1.2(3) 1_665 . . .
O1 Co1 N2 C26 -177.7(3) . . . .
N1 Co1 N2 C26 90.8(3) . . . .
N3 Co1 N2 C26 101.3(7) . . . .
O10 Co1 N2 C25 109.3(3) . . . .
O6 Co1 N2 C25 -164.2(3) 1_665 . . .
O1 Co1 N2 C25 19.3(3) . . . .
N1 Co1 N2 C25 -72.2(3) . . . .
N3 Co1 N2 C25 -61.7(8) . . . .
Co1 O6 C16 O5 -106.6(5) 1_445 . . .
Co1 O6 C16 C15 70.8(6) 1_445 . . .
C48 C51 C50 C49 -4.8(5) . . . .
C52 C51 C50 C49 170.2(3) . . . .
C36 C39 C38 C37 2.9(5) . . . .
C40 C39 C38 C37 -178.0(3) . . . .
O6 C16 C15 C14 -5.4(5) . . . .
O5 C16 C15 C14 172.1(3) . . . .
O6 C16 C15 C12 177.7(3) . . . .
O5 C16 C15 C12 -4.8(5) . . . .
C50 C51 C52 C53 -139.6(4) . . . .
C48 C51 C52 C53 35.1(5) . . . .
C50 C51 C52 C54 36.8(5) . . . .
C48 C51 C52 C54 -148.4(4) . . . .
C3 C2 C5 C6 0.5(5) . . . .
C1 C2 C5 C6 -179.4(3) . . . .
O9 C42 C40 C41 179.7(3) . . . .
C41 C42 C40 C41 -1.0(5) 2_855 . . .
O9 C42 C40 C39 -3.9(5) . . . .
C41 C42 C40 C39 175.4(3) 2_855 . . .
C36 C39 C40 C41 25.7(5) . . . .
C38 C39 C40 C41 -153.3(3) . . . .
C36 C39 C40 C42 -150.6(3) . . . .
C38 C39 C40 C42 30.4(5) . . . .
C35 N1 C37 C38 -1.4(5) . . . .
Co1 N1 C37 C38 177.1(2) . . . .
C39 C38 C37 N1 -2.2(5) . . . .
C54 C52 C53 C54 0.0(6) . . . 2_765
C51 C52 C53 C54 176.7(3) . . . 2_765
C50 C51 C48 C47 3.6(5) . . . .
C52 C51 C48 C47 -171.6(3) . . . .
Co1 O1 C1 O2 -2.6(5) . . . .
Co1 O1 C1 C2 177.16(19) . . . .
C5 C2 C1 O2 6.8(5) . . . .
C3 C2 C1 O2 -173.2(3) . . . .
C5 C2 C1 O1 -173.0(3) . . . .
C3 C2 C1 O1 7.1(5) . . . .
C12 C15 C14 C13 5.3(5) . . . .
C16 C15 C14 C13 -171.5(3) . . . .
C10 C13 C14 C15 -1.6(5) . . . .
C14 C13 C10 C11 -3.2(5) . . . .
C14 C13 C10 C9 173.7(3) . . . .
C37 N1 C35 C36 4.2(5) . . . .
Co1 N1 C35 C36 -174.4(3) . . . .
C8 N4 C9 C10 -167.8(3) . . . .
C17 N4 C9 C10 69.5(4) . . . .
C11 C10 C9 N4 66.2(4) . . . .
C13 C10 C9 N4 -110.8(4) . . . .
C49 N3 C47 C48 -3.0(5) . . . .
Co1 N3 C47 C48 176.8(3) . . . .
C51 C48 C47 N3 0.3(6) . . . .
C20 C19 C18 C21 -2.2(6) . . . .
C20 C19 C18 C17 175.4(4) . . . .
C22 C23 C24 O4 -176.5(4) . . . .
C20 C23 C24 O4 1.3(6) . . . .
C22 C23 C24 O3 3.8(5) . . . .
C20 C23 C24 O3 -178.4(3) . . . .
C30 C29 C56 C30 -0.7(6) . . . 2_856
C57 C29 C56 C30 -179.9(3) . . . 2_856
C25 N2 C26 C27 1.5(5) . . . .
Co1 N2 C26 C27 -162.0(3) . . . .
C57 C27 C26 N2 -0.4(6) . . . .
C47 N3 C49 C50 1.8(5) . . . .
Co1 N3 C49 C50 -178.0(3) . . . .
C51 C50 C49 N3 2.2(6) . . . .
C42 O9 C43 C44 179.5(3) . . . .
C55 O7 C54 C53 -4.5(6) . . . 2_765
C55 O7 C54 C52 173.5(4) . . . .
C53 C52 C54 O7 -178.1(3) . . . .
C51 C52 C54 O7 5.4(5) . . . .
C53 C52 C54 C53 0.0(6) . . . 2_765
C51 C52 C54 C53 -176.5(3) . . . 2_765
N1 C35 C36 C39 -3.4(5) . . . .
C38 C39 C36 C35 -0.4(5) . . . .
C40 C39 C36 C35 -179.4(3) . . . .
C20 C23 C22 C21 -2.2(6) . . . .
C24 C23 C22 C21 175.6(3) . . . .
C9 N4 C8 C7 68.8(4) . . . .
C17 N4 C8 C7 -168.2(3) . . . .
C6 C7 C8 N4 -122.8(4) . . . .
C4 C7 C8 N4 59.3(5) . . . .
C19 C18 C21 C22 2.1(6) . . . .
C17 C18 C21 C22 -175.4(3) . . . .
C23 C22 C21 C18 0.1(6) . . . .
C31 O8 C30 C56 -8.7(7) . . . 2_856
C31 O8 C30 C29 174.4(4) . . . .
C56 C29 C30 O8 177.7(3) . . . .
C57 C29 C30 O8 -3.0(5) . . . .
C56 C29 C30 C56 0.6(6) . . . 2_856
C57 C29 C30 C56 179.9(3) . . . 2_856
C5 C2 C3 C4 0.3(5) . . . .
C1 C2 C3 C4 -179.8(3) . . . .
C42 C40 C41 C42 1.0(6) . . . 2_855
C39 C40 C41 C42 -175.6(3) . . . 2_855
C26 N2 C25 C28 -1.4(6) . . . .
Co1 N2 C25 C28 162.7(3) . . . .
C26 C27 C57 C28 -0.8(6) . . . .
C26 C27 C57 C29 176.0(4) . . . .
C56 C29 C57 C27 -35.6(5) . . . .
C30 C29 C57 C27 145.1(4) . . . .
C56 C29 C57 C28 140.9(4) . . . .
C30 C29 C57 C28 -38.4(6) . . . .
C8 N4 C17 C18 74.0(4) . . . .
C9 N4 C17 C18 -162.8(3) . . . .
C21 C18 C17 N4 -114.4(4) . . . .
C19 C18 C17 N4 68.1(5) . . . .
C14 C15 C12 C11 -4.2(6) . . . .
C16 C15 C12 C11 172.7(3) . . . .
C30 O8 C31 C32 -73.3(6) . . . .
C2 C3 C4 C7 -0.2(6) . . . .
C6 C7 C4 C3 -0.7(5) . . . .
C8 C7 C4 C3 177.3(3) . . . .
C46 C45 C44 C43 -177.7(4) . . . .
O9 C43 C44 C45 -63.5(4) . . . .
C4 C7 C6 C5 1.5(5) . . . .
C8 C7 C6 C5 -176.4(3) . . . .
C2 C5 C6 C7 -1.4(5) . . . .
N2 C25 C28 C57 0.3(6) . . . .
C27 C57 C28 C25 0.8(6) . . . .
C29 C57 C28 C25 -175.8(4) . . . .
C15 C12 C11 C10 -0.6(6) . . . .
C13 C10 C11 C12 4.3(6) . . . .
C9 C10 C11 C12 -172.7(4) . . . .
C54 O7 C55 C58 -172.9(5) . . . .
O8 C31 C32 C33 -151.2(7) . . . .
C31 C32 C33 C34 -168.7(7) . . . .
C18 C19 C20 C23 0.0(6) . . . .
C22 C23 C20 C19 2.2(6) . . . .
C24 C23 C20 C19 -175.7(4) . . . .
C60 C59 C58 C55 65.7(12) . . . .
O7 C55 C58 C59 81.4(9) . . . .
