#------------------------------------------------------------------------------
#$Date: 2021-10-03 22:13:40 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519049.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_4519049
loop_
_publ_author_name
'Zhao, Jian'
'Jiao, Zhuo-Hao'
'Hou, Sheng-Li'
'Ma, Yue'
'Zhao, Bin'
_publ_section_title
;
 Anchoring Ag(I) into Nitro-Functionalized Metal-Organic Frameworks:
 Effectively Catalyzing Cycloaddition of CO₂ with Propargylic
 Alcohols under Mild Conditions.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              45558
_journal_page_last               45565
_journal_paper_doi               10.1021/acsami.1c13438
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety
'C35 H24 Co1.5 N5 O9, C5 H4 N, 0.5(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C41.5 H32.5 Co1.5 N6.5 O10'
_chemical_formula_weight         870.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.740(4)
_cell_angle_beta                 97.790(4)
_cell_angle_gamma                108.442(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8396(5)
_cell_length_b                   11.4532(6)
_cell_length_c                   17.5160(9)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5810
_cell_measurement_theta_min      3.6550
_cell_volume                     1991.16(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.700
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             895
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+3.2931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                5502
_reflns_number_total             7000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c13438_si_002.cif
_cod_data_source_block           p180810c1_sqd
_cod_original_cell_volume        1991.16(17)
_cod_original_formula_sum        'C41.50 H32.50 Co1.50 N6.50 O10'
_cod_database_code               4519049
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-N01C \\sim N01C-O2
 with sigma of 0.02
 O1B-N01C \\sim N01C-O1A
 with sigma of 0.02
 O3-N01C \\sim N01C-O1B
 with sigma of 0.02
 O3-N01C \\sim N01C-O1A
 with sigma of 0.02
 O1B-N01C \\sim N01C-O2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
4. Others
 Sof(O3)=1-FVAR(1)
 Sof(O2)=FVAR(1)
 Sof(O1B)=1-FVAR(2)
 Sof(O1A)=FVAR(2)
 Fixed Sof: O0AA(0.5) N1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C7(0.5) H7(0.5) O1(0.5) H1A(0.5) H1B(0.5)
5.a Riding coordinates:
 O007(H00A,H00B), O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C019(H019), C01B(H01B), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C7(H7)
5.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co01 Co 0.72237(5) 0.51629(5) 0.86865(3) 0.01172(17) Uani 1 d . . 1 . . .
Co02 Co -0.5000 -0.5000 0.5000 0.0186(2) Uani 1 d . . 2 S T P
O003 O 0.5527(2) 0.4519(2) 0.78784(16) 0.0158(6) Uani 1 d . . 1 . . .
O004 O 0.3512(2) 0.4568(2) 1.02811(15) 0.0151(6) Uani 1 d . . 1 . . .
O005 O 0.1336(3) 0.3926(2) 1.01191(16) 0.0163(6) Uani 1 d . . 1 . . .
O006 O -0.3673(3) -0.3343(3) 0.58176(17) 0.0245(7) Uani 1 d . . 1 . . .
O007 O -0.5724(3) -0.3930(3) 0.43172(17) 0.0258(7) Uani 1 d . . 1 . . .
H00A H -0.6086 -0.3418 0.4526 0.039 Uiso 1 d . . 1 R . .
H00B H -0.5010 -0.3320 0.4350 0.039 Uiso 1 d . . 1 R . .
O008 O 0.4372(3) 0.3074(3) 0.67862(17) 0.0255(7) Uani 1 d . . 1 . . .
N009 N 0.7199(3) 1.3279(3) 0.8751(2) 0.0162(7) Uani 1 d . . 1 . . .
N00A N 0.8625(3) 0.5152(3) 0.79716(19) 0.0142(7) Uani 1 d . . 1 . . .
N00B N 0.7362(3) 0.7087(3) 0.86283(19) 0.0153(7) Uani 1 d . . 1 . . .
N00C N 1.3451(3) 0.4955(3) 0.5651(2) 0.0211(8) Uani 1 d . . 1 . . .
N00D N 0.3493(4) 0.6764(3) 0.8990(2) 0.0257(9) Uani 1 d . . 1 . . .
O00E O -0.4554(3) -0.1907(3) 0.5558(3) 0.0543(12) Uani 1 d . . 1 . . .
C00F C 0.2291(4) 0.3375(3) 0.9011(2) 0.0145(8) Uani 1 d . . 1 . . .
C00G C 0.4491(4) 0.3612(4) 0.7481(2) 0.0164(9) Uani 1 d . . 1 . . .
C00H C 0.3403(4) 0.3745(3) 0.8666(2) 0.0135(8) Uani 1 d . . 1 . . .
H00H H 0.4188 0.4362 0.8959 0.016 Uiso 1 calc . . 1 R . .
C00I C 0.2376(4) 0.4000(3) 0.9850(2) 0.0137(8) Uani 1 d . . 1 . . .
C00J C 1.0715(4) 0.4966(4) 0.7820(2) 0.0160(8) Uani 1 d . . 1 . . .
H00J H 1.1509 0.4904 0.8051 0.019 Uiso 1 calc . . 1 R . .
C00K C 0.5108(4) 0.8387(4) 1.0032(2) 0.0189(9) Uani 1 d . . 1 . . .
H00K H 0.5794 0.8594 1.0467 0.023 Uiso 1 calc . . 1 R . .
C00L C 0.9790(4) 0.5066(4) 0.8270(2) 0.0187(9) Uani 1 d . . 1 . . .
H00L H 0.9983 0.5076 0.8805 0.022 Uiso 1 calc . . 1 R . .
C00M C 0.7900(4) 1.3030(4) 0.9352(2) 0.0174(9) Uani 1 d . . 1 . . .
H00M H 0.8357 1.3685 0.9791 0.021 Uiso 1 calc . . 1 R . .
C00N C 0.7981(4) 1.1847(4) 0.9356(2) 0.0172(9) Uani 1 d . . 1 . . .
H00N H 0.8494 1.1725 0.9785 0.021 Uiso 1 calc . . 1 R . .
C00O C 0.1128(4) 0.2421(4) 0.8578(2) 0.0169(9) Uani 1 d . . 1 . . .
H00O H 0.0383 0.2190 0.8804 0.020 Uiso 1 calc . . 1 R . .
C00P C 0.7294(4) 1.0850(4) 0.8718(2) 0.0151(8) Uani 1 d . . 1 . . .
C00Q C 0.6557(4) 1.2308(4) 0.8130(3) 0.0236(10) Uani 1 d . . 1 . . .
H00Q H 0.6085 1.2461 0.7697 0.028 Uiso 1 calc . . 1 R . .
C00R C 0.7333(4) 0.9553(4) 0.8685(2) 0.0148(8) Uani 1 d . . 1 . . .
C00S C 0.6316(4) 0.7300(4) 0.8254(2) 0.0170(9) Uani 1 d . . 1 . . .
H00S H 0.5582 0.6607 0.7975 0.020 Uiso 1 calc . . 1 R . .
C00T C 0.8363(4) 0.5110(4) 0.7200(2) 0.0220(9) Uani 1 d . . 1 . . .
H00T H 0.7550 0.5148 0.6979 0.026 Uiso 1 calc . . 1 R . .
C00U C 0.4484(4) 0.7140(4) 0.9619(3) 0.0221(9) Uani 1 d . . 1 . . .
H00U H 0.4776 0.6529 0.9791 0.026 Uiso 1 calc . . 1 R . .
C00V C 1.0461(4) 0.4956(4) 0.7023(2) 0.0175(9) Uani 1 d . . 1 . . .
C00W C 1.2830(4) 0.5496(4) 0.6882(3) 0.0226(10) Uani 1 d . . 1 . . .
H00W H 1.3099 0.5876 0.7418 0.027 Uiso 1 calc . . 1 R . .
C00X C 1.3760(4) 0.5492(4) 0.6417(3) 0.0240(10) Uani 1 d . . 1 . . .
H00X H 1.4653 0.5887 0.6655 0.029 Uiso 1 calc . . 1 R . .
C00Y C 0.3334(4) 0.3191(4) 0.7888(2) 0.0154(8) Uani 1 d . . 1 . . .
C00Z C 1.1484(4) 0.4928(4) 0.6541(2) 0.0205(9) Uani 1 d . . 1 . . .
C010 C 0.6271(4) 0.8499(4) 0.8261(2) 0.0175(9) Uani 1 d . . 1 . . .
H010 H 0.5530 0.8595 0.7981 0.021 Uiso 1 calc . . 1 R . .
C011 C 0.6556(4) 1.1100(4) 0.8098(2) 0.0213(9) Uani 1 d . . 1 . . .
H011 H 0.6063 1.0455 0.7661 0.026 Uiso 1 calc . . 1 R . .
C012 C 0.2168(4) 0.2224(4) 0.7464(2) 0.0184(9) Uani 1 d . . 1 . . .
H012 H 0.2123 0.1851 0.6942 0.022 Uiso 1 calc . . 1 R . .
C013 C 0.8415(4) 0.9333(4) 0.9072(3) 0.0209(9) Uani 1 d . . 1 . . .
H013 H 0.9151 1.0008 0.9367 0.025 Uiso 1 calc . . 1 R . .
C014 C 0.8396(4) 0.8113(4) 0.9018(3) 0.0198(9) Uani 1 d . . 1 . . .
H014 H 0.9147 0.7995 0.9268 0.024 Uiso 1 calc . . 1 R . .
C015 C 0.4696(4) 0.9326(4) 0.9789(2) 0.0183(9) Uani 1 d . . 1 . . .
C016 C 0.1080(4) 0.1814(4) 0.7809(2) 0.0192(9) Uani 1 d . . 1 . . .
C017 C -0.3658(4) -0.2233(5) 0.5882(3) 0.0278(11) Uani 1 d . . 1 . . .
C018 C -0.2437(4) -0.1191(4) 0.6403(3) 0.0232(10) Uani 1 d . . 1 . . .
C019 C -0.1462(4) -0.1489(4) 0.6831(3) 0.0244(10) Uani 1 d . . 1 . . .
H019 H -0.1548 -0.2329 0.6811 0.029 Uiso 1 calc . . 1 R . .
C01A C -0.0144(4) 0.0762(4) 0.7341(2) 0.0208(9) Uani 1 d . . 1 . . .
C01B C 0.9244(4) 0.5013(5) 0.6715(3) 0.0280(11) Uani 1 d . . 1 . . .
H01B H 0.9019 0.4986 0.6179 0.034 Uiso 1 calc . . 1 R . .
N01C N 0.0638(4) -0.0902(4) 0.7739(3) 0.0515(14) Uani 1 d . . 1 D . .
C01D C 1.2170(4) 0.4383(5) 0.5332(3) 0.0350(12) Uani 1 d . . 1 . . .
H01D H 1.1932 0.3971 0.4801 0.042 Uiso 1 calc . . 1 R . .
C01E C -0.0351(4) -0.0521(4) 0.7294(3) 0.0240(10) Uani 1 d A . 1 . . .
C01F C 0.3665(4) 0.8936(4) 0.9135(3) 0.0247(10) Uani 1 d . . 1 . . .
H01F H 0.3352 0.9524 0.8948 0.030 Uiso 1 calc . . 1 R . .
C01G C 1.1168(4) 0.4365(5) 0.5747(3) 0.0370(13) Uani 1 d . . 1 . . .
H01G H 1.0284 0.3975 0.5490 0.044 Uiso 1 calc . . 1 R . .
C01H C 0.3106(5) 0.7673(4) 0.8761(3) 0.0282(10) Uani 1 d . . 1 . . .
H01H H 0.2418 0.7439 0.8324 0.034 Uiso 1 calc . . 1 R . .
C01I C -0.2277(4) 0.0069(4) 0.6447(3) 0.0318(11) Uani 1 d . . 1 . . .
H01I H -0.2939 0.0280 0.6169 0.038 Uiso 1 calc . . 1 R . .
C01J C -0.1131(4) 0.1029(4) 0.6903(3) 0.0283(11) Uani 1 d . . 1 . . .
H01J H -0.1035 0.1868 0.6911 0.034 Uiso 1 calc . . 1 R . .
O1B O 0.0759(15) -0.1900(11) 0.7447(11) 0.054(5) Uani 0.38(2) d A 2 1 D U .
O2 O 0.1194(6) -0.0216(5) 0.8438(3) 0.046(2) Uani 0.630(9) d A 1 1 D . .
O3 O 0.1871(8) -0.0315(9) 0.7675(7) 0.047(4) Uani 0.370(9) d A 2 1 D . .
O0AA O 0.0862(11) -0.2608(10) 0.5920(7) 0.084(3) Uani 0.50 d . . 1 . . .
O1A O 0.0388(8) -0.1944(6) 0.7836(7) 0.045(3) Uani 0.62(2) d A 1 1 D U .
N1 N 0.2319(14) -0.0820(9) 0.5790(7) 0.079(4) Uani 0.50 d . . 1 . . .
C2 C 0.1130(17) -0.0405(13) 0.5454(7) 0.072(5) Uani 0.50 d . . 1 . . .
H2A H 0.0929 0.0108 0.5878 0.108 Uiso 0.50 calc . . 1 GR . .
H2B H 0.0362 -0.1143 0.5218 0.108 Uiso 0.50 calc . . 1 GR . .
H2C H 0.1379 0.0071 0.5063 0.108 Uiso 0.50 calc . . 1 GR . .
C3 C 0.3665(13) 0.0232(16) 0.5913(10) 0.084(5) Uani 0.50 d . . 1 . . .
H3A H 0.4147 0.0005 0.5526 0.127 Uiso 0.50 calc . . 1 GR . .
H3B H 0.4164 0.0347 0.6433 0.127 Uiso 0.50 calc . . 1 GR . .
H3C H 0.3530 0.1004 0.5856 0.127 Uiso 0.50 calc . . 1 GR . .
C7 C 0.195(2) -0.1979(16) 0.5949(11) 0.102(6) Uani 0.50 d . . 1 . . .
H7 H 0.2613 -0.2296 0.6092 0.122 Uiso 0.50 calc . . 1 R . .
O1 O 0.3766(13) -0.1226(14) 0.6800(10) 0.152(6) Uani 0.50 d . . 1 . . .
H1A H 0.3822 -0.0485 0.6755 0.228 Uiso 0.50 d . . 1 R . .
H1B H 0.3087 -0.1546 0.6990 0.228 Uiso 0.50 d . . 1 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
_geom_angle_publ_flag
O003 Co01 O004 100.06(11) . 2_667 ?
O003 Co01 O005 159.52(10) . 2_667 ?
O003 Co01 N009 93.40(12) . 1_545 ?
O003 Co01 N00A 101.59(12) . . ?
O003 Co01 N00B 88.97(12) . . ?
O003 Co01 C00I 129.64(12) . 2_667 ?
O004 Co01 O005 60.08(10) 2_667 2_667 ?
O004 Co01 N009 93.92(11) 2_667 1_545 ?
O004 Co01 N00A 158.35(12) 2_667 . ?
O004 Co01 N00B 87.47(11) 2_667 . ?
O004 Co01 C00I 30.07(11) 2_667 2_667 ?
O005 Co01 C00I 30.13(11) 2_667 2_667 ?
N009 Co01 O005 92.97(11) 1_545 2_667 ?
N009 Co01 N00B 177.00(12) 1_545 . ?
N009 Co01 C00I 95.99(12) 1_545 2_667 ?
N00A Co01 O005 98.34(11) . 2_667 ?
N00A Co01 N009 84.99(12) . 1_545 ?
N00A Co01 N00B 92.74(12) . . ?
N00A Co01 C00I 128.44(13) . 2_667 ?
N00B Co01 O005 85.41(11) . 2_667 ?
N00B Co01 C00I 83.88(12) . 2_667 ?
O006 Co02 O006 180.000(1) . 2_446 ?
O006 Co02 N00C 91.24(12) . 1_345 ?
O006 Co02 N00C 91.24(12) 2_446 2_656 ?
O006 Co02 N00C 88.76(12) . 2_656 ?
O006 Co02 N00C 88.76(12) 2_446 1_345 ?
O007 Co02 O006 88.33(12) . 2_446 ?
O007 Co02 O006 91.67(12) 2_446 2_446 ?
O007 Co02 O006 88.33(12) 2_446 . ?
O007 Co02 O006 91.67(12) . . ?
O007 Co02 O007 180.000(1) . 2_446 ?
O007 Co02 N00C 91.66(12) 2_446 1_345 ?
O007 Co02 N00C 91.66(12) . 2_656 ?
O007 Co02 N00C 88.34(12) 2_446 2_656 ?
O007 Co02 N00C 88.34(12) . 1_345 ?
N00C Co02 N00C 180.0 2_656 1_345 ?
C00G O003 Co01 150.5(3) . . ?
C00I O004 Co01 93.7(2) . 2_667 ?
C00I O005 Co01 84.4(2) . 2_667 ?
C017 O006 Co02 128.1(3) . . ?
C00M N009 Co01 123.7(3) . 1_565 ?
C00M N009 C00Q 116.3(3) . . ?
C00Q N009 Co01 119.7(3) . 1_565 ?
C00L N00A Co01 120.0(3) . . ?
C00T N00A Co01 122.5(3) . . ?
C00T N00A C00L 117.2(3) . . ?
C00S N00B Co01 119.9(3) . . ?
C014 N00B Co01 123.6(3) . . ?
C014 N00B C00S 116.2(3) . . ?
C00X N00C Co02 119.8(3) . 1_765 ?
C00X N00C C01D 116.7(4) . . ?
C01D N00C Co02 123.4(3) . 1_765 ?
C00U N00D C01H 116.1(4) . . ?
C00H C00F C00I 119.2(3) . . ?
C00O C00F C00H 119.9(4) . . ?
C00O C00F C00I 120.8(3) . . ?
O003 C00G C00Y 117.4(3) . . ?
O008 C00G O003 124.2(4) . . ?
O008 C00G C00Y 118.5(3) . . ?
C00Y C00H C00F 119.9(4) . . ?
O004 C00I Co01 56.24(19) . 2_667 ?
O004 C00I O005 121.3(4) . . ?
O004 C00I C00F 117.9(3) . . ?
O005 C00I Co01 65.5(2) . 2_667 ?
O005 C00I C00F 120.7(3) . . ?
C00F C00I Co01 170.0(3) . 2_667 ?
C00L C00J C00V 119.9(4) . . ?
C00U C00K C015 119.5(4) . . ?
N00A C00L C00J 123.0(4) . . ?
N009 C00M C00N 123.5(4) . . ?
C00P C00N C00M 119.5(4) . . ?
C016 C00O C00F 120.2(4) . . ?
C00N C00P C00R 122.4(4) . . ?
C00N C00P C011 117.2(4) . . ?
C011 C00P C00R 120.4(4) . . ?
N009 C00Q C011 123.8(4) . . ?
C010 C00R C00P 120.9(4) . . ?
C010 C00R C013 116.6(4) . . ?
C013 C00R C00P 122.5(4) . . ?
N00B C00S C010 123.5(4) . . ?
N00A C00T C01B 122.9(4) . . ?
N00D C00U C00K 124.0(4) . . ?
C00J C00V C00Z 120.5(4) . . ?
C01B C00V C00J 116.8(4) . . ?
C01B C00V C00Z 122.7(4) . . ?
C00X C00W C00Z 119.5(4) . . ?
N00C C00X C00W 123.7(4) . . ?
C00H C00Y C00G 121.5(3) . . ?
C00H C00Y C012 119.5(4) . . ?
C012 C00Y C00G 119.0(4) . . ?
C00W C00Z C00V 120.6(4) . . ?
C01G C00Z C00V 122.7(4) . . ?
C01G C00Z C00W 116.7(4) . . ?
C00R C010 C00S 119.9(4) . . ?
C00Q C011 C00P 119.6(4) . . ?
C016 C012 C00Y 121.2(4) . . ?
C014 C013 C00R 119.9(4) . . ?
N00B C014 C013 123.9(4) . . ?
C00K C015 C015 122.3(5) . 2_677 ?
C01F C015 C00K 116.6(4) . . ?
C01F C015 C015 121.1(5) . 2_677 ?
C00O C016 C01A 121.1(4) . . ?
C012 C016 C00O 119.2(4) . . ?
C012 C016 C01A 119.7(4) . . ?
O006 C017 C018 116.9(4) . . ?
O00E C017 O006 125.8(4) . . ?
O00E C017 C018 117.2(4) . . ?
C019 C018 C017 120.2(4) . . ?
C019 C018 C01I 119.0(4) . . ?
C01I C018 C017 120.8(4) . . ?
C018 C019 C01E 119.1(4) . . ?
C01E C01A C016 124.0(4) . . ?
C01J C01A C016 120.0(4) . . ?
C01J C01A C01E 116.0(4) . . ?
C00T C01B C00V 120.1(4) . . ?
O1B N01C C01E 117.3(7) . . ?
O1B N01C O2 126.4(8) . . ?
O1B N01C O3 88.2(10) . . ?
O2 N01C C01E 115.9(5) . . ?
O2 N01C O3 76.4(6) . . ?
O3 N01C C01E 114.1(6) . . ?
O1A N01C C01E 121.5(5) . . ?
O1A N01C O1B 40.6(7) . . ?
O1A N01C O2 103.0(7) . . ?
O1A N01C O3 116.4(7) . . ?
N00C C01D C01G 123.6(4) . . ?
C019 C01E C01A 123.5(4) . . ?
C019 C01E N01C 116.3(4) . . ?
C01A C01E N01C 120.1(4) . . ?
C01H C01F C015 119.8(4) . . ?
C00Z C01G C01D 119.8(4) . . ?
N00D C01H C01F 124.0(4) . . ?
C018 C01I C01J 120.9(4) . . ?
C01A C01J C01I 121.5(4) . . ?
N01C O1B O3 48.2(6) . . ?
N01C O3 O1B 43.6(6) . . ?
C3 N1 C2 111.9(12) . . ?
C7 N1 C2 114.7(14) . . ?
C7 N1 C3 133.2(17) . . ?
O0AA C7 N1 125(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O003 2.003(3) . ?
Co01 O004 2.088(3) 2_667 ?
Co01 O005 2.291(3) 2_667 ?
Co01 N009 2.171(3) 1_545 ?
Co01 N00A 2.097(3) . ?
Co01 N00B 2.182(3) . ?
Co01 C00I 2.506(4) 2_667 ?
Co02 O006 2.125(3) . ?
Co02 O006 2.125(3) 2_446 ?
Co02 O007 2.097(3) . ?
Co02 O007 2.097(3) 2_446 ?
Co02 N00C 2.145(3) 2_656 ?
Co02 N00C 2.145(3) 1_345 ?
O003 C00G 1.277(5) . ?
O004 Co01 2.088(3) 2_667 ?
O004 C00I 1.258(5) . ?
O005 Co01 2.291(3) 2_667 ?
O005 C00I 1.264(5) . ?
O006 C017 1.252(6) . ?
O008 C00G 1.236(5) . ?
N009 Co01 2.171(3) 1_565 ?
N009 C00M 1.338(5) . ?
N009 C00Q 1.341(5) . ?
N00A C00L 1.339(5) . ?
N00A C00T 1.332(5) . ?
N00B C00S 1.343(5) . ?
N00B C014 1.338(5) . ?
N00C Co02 2.145(3) 1_765 ?
N00C C00X 1.327(5) . ?
N00C C01D 1.327(5) . ?
N00D C00U 1.333(6) . ?
N00D C01H 1.339(6) . ?
O00E C017 1.248(6) . ?
C00F C00H 1.400(5) . ?
C00F C00I 1.498(5) . ?
C00F C00O 1.396(5) . ?
C00G C00Y 1.513(5) . ?
C00H C00Y 1.384(5) . ?
C00I Co01 2.506(4) 2_667 ?
C00J C00L 1.377(6) . ?
C00J C00V 1.383(6) . ?
C00K C00U 1.388(6) . ?
C00K C015 1.394(6) . ?
C00M C00N 1.386(6) . ?
C00N C00P 1.383(6) . ?
C00O C016 1.394(6) . ?
C00P C00R 1.491(5) . ?
C00P C011 1.385(6) . ?
C00Q C011 1.375(6) . ?
C00R C010 1.386(5) . ?
C00R C013 1.388(6) . ?
C00S C010 1.387(6) . ?
C00T C01B 1.379(6) . ?
C00V C00Z 1.487(5) . ?
C00V C01B 1.382(6) . ?
C00W C00X 1.379(6) . ?
C00W C00Z 1.392(6) . ?
C00Y C012 1.398(5) . ?
C00Z C01G 1.377(6) . ?
C012 C016 1.384(6) . ?
C013 C014 1.378(6) . ?
C015 C015 1.485(8) 2_677 ?
C015 C01F 1.388(6) . ?
C016 C01A 1.498(5) . ?
C017 C018 1.521(6) . ?
C018 C019 1.377(6) . ?
C018 C01I 1.385(6) . ?
C019 C01E 1.387(6) . ?
C01A C01E 1.401(6) . ?
C01A C01J 1.375(6) . ?
N01C C01E 1.460(6) . ?
N01C O1B 1.226(11) . ?
N01C O2 1.286(7) . ?
N01C O3 1.323(8) . ?
N01C O1A 1.185(7) . ?
C01D C01G 1.383(6) . ?
C01F C01H 1.380(6) . ?
C01I C01J 1.400(6) . ?
O1B O3 1.775(16) . ?
O0AA C7 1.16(2) . ?
N1 C2 1.584(19) . ?
N1 C3 1.531(16) . ?
N1 C7 1.35(2) . ?
