#------------------------------------------------------------------------------
#$Date: 2017-10-04 22:50:59 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229273.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_7229273
loop_
_publ_author_name
'Meng, Xiangmin'
'Cui, Liansheng'
'Wang, Xingping'
'Zhang, Xiaoyin'
'Zhang, Xia'
'Bi, Shuang-Yu'
_publ_section_title
;
 Syntheses, structural diversity, magnetic properties and dyes absorption
 of various Co(II) MOFs based on a semi-flexible
 4-(3,5-dicarboxylatobenzyloxy)benzoic acid†
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01229B
_journal_year                    2017
_chemical_formula_moiety         'C104 H80 Co3 N16 O20, 6(H2 O)'
_chemical_formula_sum            'C104 H92 Co3 N16 O26'
_chemical_formula_weight         2158.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-27
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.22 svn.r3403 for OlexSys, GUI svn.r5332)
;
_audit_update_record
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.828(3)
_cell_angle_beta                 97.036(3)
_cell_angle_gamma                108.059(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5476(14)
_cell_length_b                   14.6312(19)
_cell_length_c                   15.3494(18)
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    205
_cell_measurement_theta_max      23.839
_cell_measurement_theta_min      2.171
_cell_volume                     2413.0(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      205
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18517
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.485
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0639 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.8294. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1117
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8820
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0484
_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)+(0.0790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6226
_reflns_number_total             8820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01229b2.cif
_cod_data_source_block           mo_zghy-2_0m
_cod_database_code               7229273
_shelx_shelxl_version_number     2014/7
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H10B-H10A
 0.85 with sigma of 0.02
 H10A-H10B
 1.46 with sigma of 0.02
 O10-H10B
 0.82 with sigma of 0.02
 H13B-H7
 2.2 with sigma of 0.02
3.a Free rotating group:
 O12(H12A,H12B), O13(H13A,H13B), O11(H11A,H11B)
3.b Rotating group:
 O10(H10A)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53)
3.e Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0000 1.0000 0.0000 0.02134(16) Uani 1 2 d S T P
Co2 Co 0.44426(4) 0.22413(3) 0.57795(3) 0.02355(14) Uani 1 1 d . . .
O1 O 0.3491(2) 0.26684(16) 0.66012(17) 0.0340(6) Uani 1 1 d . . .
O2 O 0.4064(2) 0.40028(17) 0.59779(16) 0.0331(6) Uani 1 1 d . . .
O3 O 0.2628(2) 0.67126(15) 0.69230(16) 0.0322(6) Uani 1 1 d . . .
O4 O 0.5167(2) 1.13183(16) 0.71939(16) 0.0347(6) Uani 1 1 d . . .
O5 O 0.4184(2) 1.08533(15) 0.57927(16) 0.0297(5) Uani 1 1 d . . .
O6 O 0.0622(2) 0.24357(18) 0.88020(18) 0.0409(7) Uani 1 1 d . . .
O7 O -0.0702(2) 0.32235(19) 0.85145(18) 0.0441(7) Uani 1 1 d . . .
H7 H -0.1264 0.2691 0.8446 0.066 Uiso 1 1 calc DR . .
O8 O 0.2630(2) 0.49776(18) 0.07022(17) 0.0395(6) Uani 1 1 d . . .
O9 O 1.0562(2) 0.80962(18) 0.56761(17) 0.0427(7) Uani 1 1 d . . .
O10 O 0.9647(2) 1.13282(17) -0.00746(17) 0.0301(5) Uani 1 1 d D . .
H10A H 0.8928 1.1278 0.0069 0.045 Uiso 1 1 d DGR . .
N1 N 0.8041(2) 0.92263(19) -0.01780(18) 0.0248(6) Uani 1 1 d . . .
N2 N 0.9906(2) 1.01892(19) 0.13709(18) 0.0253(6) Uani 1 1 d . . .
N3 N 0.9774(3) 0.97715(19) 0.26956(18) 0.0253(6) Uani 1 1 d . . .
N4 N 0.6269(2) 0.8167(2) -0.00430(19) 0.0281(7) Uani 1 1 d . . .
N5 N 0.3212(2) 0.26154(19) 0.32060(18) 0.0258(6) Uani 1 1 d . . .
N6 N 0.7877(2) 0.43516(19) 0.60808(19) 0.0274(6) Uani 1 1 d . . .
N7 N 0.6232(2) 0.30821(19) 0.60219(18) 0.0258(6) Uani 1 1 d . . .
N8 N 0.3719(2) 0.21858(19) 0.44854(19) 0.0269(6) Uani 1 1 d . . .
C1 C 0.3492(3) 0.3526(2) 0.6505(2) 0.0281(8) Uani 1 1 d . . .
C2 C 0.2776(3) 0.3957(2) 0.7085(2) 0.0236(7) Uani 1 1 d . . .
C3 C 0.2878(3) 0.4930(2) 0.7137(2) 0.0237(7) Uani 1 1 d . . .
H3 H 0.3433 0.5328 0.6828 0.028 Uiso 1 1 calc R . .
C4 C 0.2179(3) 0.5330(2) 0.7634(2) 0.0238(7) Uani 1 1 d . . .
C5 C 0.1317(3) 0.4722(2) 0.8051(2) 0.0259(7) Uani 1 1 d . . .
H5 H 0.0795 0.4973 0.8356 0.031 Uiso 1 1 calc R . .
C6 C 0.1215(3) 0.3740(2) 0.8022(2) 0.0238(7) Uani 1 1 d . . .
C7 C 0.1966(3) 0.3375(2) 0.7555(2) 0.0221(7) Uani 1 1 d . . .
H7A H 0.1931 0.2725 0.7554 0.027 Uiso 1 1 calc R . .
C8 C 0.0314(3) 0.3081(2) 0.8489(2) 0.0282(8) Uani 1 1 d . . .
C9 C 0.2399(3) 0.6409(2) 0.7753(2) 0.0285(8) Uani 1 1 d . . .
H9A H 0.1673 0.6550 0.7922 0.034 Uiso 1 1 calc R . .
H9B H 0.3112 0.6755 0.8221 0.034 Uiso 1 1 calc R . .
C10 C 0.3104(3) 0.7695(2) 0.6900(2) 0.0250(7) Uani 1 1 d . . .
C11 C 0.3371(3) 0.8425(2) 0.7627(2) 0.0269(8) Uani 1 1 d . . .
H11 H 0.3215 0.8274 0.8189 0.032 Uiso 1 1 calc R . .
C12 C 0.3872(3) 0.9382(2) 0.7510(2) 0.0288(8) Uani 1 1 d . . .
H12 H 0.4085 0.9881 0.8007 0.035 Uiso 1 1 calc R . .
C13 C 0.4071(3) 0.9631(2) 0.6687(2) 0.0236(7) Uani 1 1 d . . .
C14 C 0.3776(3) 0.8883(2) 0.5962(2) 0.0288(8) Uani 1 1 d . . .
H14 H 0.3894 0.9035 0.5394 0.035 Uiso 1 1 calc R . .
C15 C 0.3315(3) 0.7925(2) 0.6071(2) 0.0334(8) Uani 1 1 d . . .
H15 H 0.3142 0.7424 0.5581 0.040 Uiso 1 1 calc R . .
C16 C 0.4523(3) 1.0672(2) 0.6565(2) 0.0257(7) Uani 1 1 d . . .
C17 C 0.7201(3) 0.2980(2) 0.6573(2) 0.0316(8) Uani 1 1 d . . .
H17 H 0.7162 0.2451 0.6875 0.038 Uiso 1 1 calc R . .
C18 C 0.8217(3) 0.3761(3) 0.6611(3) 0.0369(9) Uani 1 1 d . . .
H18 H 0.9006 0.3876 0.6939 0.044 Uiso 1 1 calc R . .
C19 C 0.6676(3) 0.3918(2) 0.5743(2) 0.0258(7) Uani 1 1 d . . .
H19 H 0.6211 0.4177 0.5357 0.031 Uiso 1 1 calc R . .
C20 C 0.8613(3) 0.5302(2) 0.5959(2) 0.0266(8) Uani 1 1 d . . .
C21 C 0.9205(3) 0.5993(2) 0.6695(2) 0.0291(8) Uani 1 1 d . . .
H21 H 0.9175 0.5835 0.7269 0.035 Uiso 1 1 calc R . .
C22 C 0.9853(3) 0.6933(3) 0.6578(2) 0.0319(8) Uani 1 1 d . . .
H22 H 1.0266 0.7418 0.7075 0.038 Uiso 1 1 calc R . .
C23 C 0.9884(3) 0.7150(2) 0.5728(2) 0.0306(8) Uani 1 1 d . . .
C24 C 0.9298(3) 0.6447(3) 0.4991(3) 0.0388(9) Uani 1 1 d . . .
H24 H 0.9331 0.6601 0.4415 0.047 Uiso 1 1 calc R . .
C25 C 0.8659(3) 0.5512(3) 0.5109(3) 0.0370(9) Uani 1 1 d . . .
H25 H 0.8260 0.5023 0.4614 0.044 Uiso 1 1 calc R . .
C26 C 1.0302(3) 0.8452(2) 0.4895(2) 0.0329(9) Uani 1 1 d . . .
C27 C 0.9255(3) 0.8689(3) 0.4722(3) 0.0381(9) Uani 1 1 d . . .
H27 H 0.8666 0.8564 0.5104 0.046 Uiso 1 1 calc R . .
C28 C 0.9061(3) 0.9110(3) 0.3990(2) 0.0331(8) Uani 1 1 d . . .
H28 H 0.8330 0.9259 0.3859 0.040 Uiso 1 1 calc R . .
C29 C 0.9951(3) 0.9314(2) 0.3444(2) 0.0258(7) Uani 1 1 d . . .
C30 C 1.0993(4) 0.9062(3) 0.3622(2) 0.0362(9) Uani 1 1 d . . .
H30 H 1.1587 0.9190 0.3246 0.043 Uiso 1 1 calc R . .
C31 C 1.1178(4) 0.8622(3) 0.4348(3) 0.0387(9) Uani 1 1 d . . .
H31 H 1.1888 0.8442 0.4467 0.046 Uiso 1 1 calc R . .
C32 C 1.0287(3) 0.9721(2) 0.1960(2) 0.0264(7) Uani 1 1 d . . .
H32 H 1.0854 0.9389 0.1877 0.032 Uiso 1 1 calc R . .
C33 C 0.9101(3) 1.0572(3) 0.1755(2) 0.0326(8) Uani 1 1 d . . .
H33 H 0.8676 1.0948 0.1487 0.039 Uiso 1 1 calc R . .
C34 C 0.9014(3) 1.0328(3) 0.2565(2) 0.0357(9) Uani 1 1 d . . .
H34 H 0.8532 1.0501 0.2965 0.043 Uiso 1 1 calc R . .
C35 C 0.3572(3) 0.2903(2) 0.4092(2) 0.0270(8) Uani 1 1 d . . .
H35 H 0.3703 0.3535 0.4390 0.032 Uiso 1 1 calc R . .
C36 C 0.3419(3) 0.1397(2) 0.3817(2) 0.0339(8) Uani 1 1 d . . .
H36 H 0.3427 0.0773 0.3899 0.041 Uiso 1 1 calc R . .
C37 C 0.3111(4) 0.1649(2) 0.3026(3) 0.0361(9) Uani 1 1 d . . .
H37 H 0.2876 0.1246 0.2466 0.043 Uiso 1 1 calc R . .
C38 C 0.3055(3) 0.3232(2) 0.2565(2) 0.0249(7) Uani 1 1 d . . .
C39 C 0.2167(3) 0.2871(2) 0.1805(2) 0.0295(8) Uani 1 1 d . . .
H39 H 0.1653 0.2216 0.1701 0.035 Uiso 1 1 calc R . .
C40 C 0.2039(3) 0.3473(2) 0.1203(2) 0.0311(8) Uani 1 1 d . . .
H40 H 0.1429 0.3233 0.0690 0.037 Uiso 1 1 calc R . .
C41 C 0.2822(3) 0.4445(2) 0.1356(2) 0.0288(8) Uani 1 1 d . . .
C42 C 0.3692(3) 0.4798(2) 0.2120(2) 0.0291(8) Uani 1 1 d . . .
H42 H 0.4209 0.5452 0.2228 0.035 Uiso 1 1 calc R . .
C43 C 0.3806(3) 0.4194(2) 0.2727(2) 0.0279(8) Uani 1 1 d . . .
H43 H 0.4396 0.4439 0.3251 0.034 Uiso 1 1 calc R . .
C44 C 0.3607(3) 0.5776(2) 0.0577(2) 0.0309(8) Uani 1 1 d . . .
C45 C 0.4027(4) 0.6637(3) 0.1158(3) 0.0403(10) Uani 1 1 d . . .
H45 H 0.3705 0.6695 0.1688 0.048 Uiso 1 1 calc R . .
C46 C 0.4928(4) 0.7421(3) 0.0961(3) 0.0389(9) Uani 1 1 d . . .
H46 H 0.5236 0.8011 0.1364 0.047 Uiso 1 1 calc R . .
C47 C 0.5372(3) 0.7339(2) 0.0182(2) 0.0265(8) Uani 1 1 d . . .
C48 C 0.4946(3) 0.6480(3) -0.0404(2) 0.0321(8) Uani 1 1 d . . .
H48 H 0.5257 0.6431 -0.0939 0.039 Uiso 1 1 calc R . .
C50 C 0.4055(3) 0.5681(2) -0.0210(2) 0.0324(8) Uani 1 1 d . . .
H50 H 0.3762 0.5086 -0.0608 0.039 Uiso 1 1 calc R . .
C51 C 0.6006(4) 0.8789(3) -0.0577(3) 0.0503(12) Uani 1 1 d . . .
H51 H 0.5217 0.8769 -0.0839 0.060 Uiso 1 1 calc R . .
C52 C 0.7098(3) 0.9435(3) -0.0654(3) 0.0385(9) Uani 1 1 d . . .
H52 H 0.7196 0.9948 -0.0983 0.046 Uiso 1 1 calc R . .
C53 C 0.7499(3) 0.8461(2) 0.0174(2) 0.0265(7) Uani 1 1 d . . .
H53 H 0.7929 0.8156 0.0537 0.032 Uiso 1 1 calc R . .
O12 O 0.2651(3) 0.8586(2) 0.1633(2) 0.0495(7) Uani 1 1 d . . .
H12A H 0.3347 0.8484 0.1724 0.074 Uiso 1 1 d G . .
H12B H 0.2480 0.8796 0.2132 0.074 Uiso 1 1 d G . .
O13 O -0.0966(4) 0.3872(3) 1.0172(2) 0.0756(10) Uani 1 1 d . . .
H13A H -0.0507 0.3743 1.0592 0.113 Uiso 1 1 d G . .
H13B H -0.0734 0.3746 0.9673 0.113 Uiso 1 1 d DG . .
O11 O 0.7623(3) 0.1944(3) 0.0315(2) 0.0638(9) Uani 1 1 d . . .
H11A H 0.7297 0.1672 -0.0225 0.096 Uiso 1 1 d G . .
H11B H 0.8011 0.2553 0.0329 0.096 Uiso 1 1 d G . .
H10B H 0.958(4) 1.174(4) -0.036(4) 0.17(4) Uiso 1 1 d D . .
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 O10 180.00(13) 2_775 .
O10 Co1 N1 90.31(9) . .
O10 Co1 N1 90.31(9) 2_775 2_775
O10 Co1 N1 89.69(9) . 2_775
O10 Co1 N1 89.69(9) 2_775 .
N1 Co1 N1 180.0 2_775 .
N2 Co1 O10 90.80(10) 2_775 .
N2 Co1 O10 89.20(10) 2_775 2_775
N2 Co1 O10 89.20(10) . .
N2 Co1 O10 90.80(10) . 2_775
N2 Co1 N1 94.84(10) 2_775 .
N2 Co1 N1 85.16(10) . .
N2 Co1 N1 85.16(10) 2_775 2_775
N2 Co1 N1 94.84(10) . 2_775
N2 Co1 N2 180.0 . 2_775
O1 Co2 O5 108.33(10) . 1_545
O1 Co2 N7 112.52(10) . .
O1 Co2 N8 111.96(11) . .
O5 Co2 N7 113.88(10) 1_545 .
O5 Co2 N8 100.21(10) 1_545 .
N7 Co2 N8 109.35(11) . .
C1 O1 Co2 109.4(2) . .
C10 O3 C9 118.7(3) . .
C16 O5 Co2 113.3(2) . 1_565
C8 O7 H7 109.5 . .
C41 O8 C44 119.5(3) . .
C23 O9 C26 117.7(3) . .
Co1 O10 H10A 109.3 . .
Co1 O10 H10B 149(5) . .
H10A O10 H10B 89.0 . .
C52 N1 Co1 128.0(2) . .
C53 N1 Co1 126.7(2) . .
C53 N1 C52 105.3(3) . .
C32 N2 Co1 126.5(2) . .
C32 N2 C33 105.3(3) . .
C33 N2 Co1 125.3(2) . .
C32 N3 C29 126.4(3) . .
C32 N3 C34 106.4(3) . .
C34 N3 C29 127.1(3) . .
C51 N4 C47 125.3(3) . .
C53 N4 C47 128.4(3) . .
C53 N4 C51 106.2(3) . .
C35 N5 C37 107.1(3) . .
C35 N5 C38 126.0(3) . .
C37 N5 C38 126.7(3) . .
C18 N6 C20 127.4(3) . .
C19 N6 C18 107.3(3) . .
C19 N6 C20 125.1(3) . .
C17 N7 Co2 128.7(2) . .
C19 N7 Co2 125.0(2) . .
C19 N7 C17 105.9(3) . .
C35 N8 Co2 128.3(2) . .
C35 N8 C36 105.5(3) . .
C36 N8 Co2 125.8(2) . .
O1 C1 C2 116.0(3) . .
O2 C1 O1 123.6(3) . .
O2 C1 C2 120.3(3) . .
C3 C2 C1 120.5(3) . .
C3 C2 C7 119.1(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C3 C4 C5 118.6(3) . .
C3 C4 C9 120.1(3) . .
C5 C4 C9 121.2(3) . .
C4 C5 H5 119.5 . .
C4 C5 C6 120.9(3) . .
C6 C5 H5 119.5 . .
C5 C6 C8 121.6(3) . .
C7 C6 C5 118.9(3) . .
C7 C6 C8 119.5(3) . .
C2 C7 H7A 119.5 . .
C6 C7 C2 120.9(3) . .
C6 C7 H7A 119.5 . .
O6 C8 O7 125.5(3) . .
O6 C8 C6 117.4(3) . .
O7 C8 C6 117.1(3) . .
O3 C9 C4 107.2(3) . .
O3 C9 H9A 110.3 . .
O3 C9 H9B 110.3 . .
C4 C9 H9A 110.3 . .
C4 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
O3 C10 C11 124.8(3) . .
O3 C10 C15 114.8(3) . .
C11 C10 C15 120.4(3) . .
C10 C11 H11 120.7 . .
C10 C11 C12 118.5(3) . .
C12 C11 H11 120.7 . .
C11 C12 H12 118.9 . .
C13 C12 C11 122.2(3) . .
C13 C12 H12 118.9 . .
C12 C13 C14 118.2(3) . .
C12 C13 C16 121.2(3) . .
C14 C13 C16 120.5(3) . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C10 C15 H15 119.9 . .
C14 C15 C10 120.2(3) . .
C14 C15 H15 119.9 . .
O4 C16 O5 123.1(3) . .
O4 C16 C13 120.5(3) . .
O5 C16 C13 116.3(3) . .
N7 C17 H17 125.5 . .
C18 C17 N7 109.0(3) . .
C18 C17 H17 125.5 . .
N6 C18 H18 126.7 . .
C17 C18 N6 106.7(3) . .
C17 C18 H18 126.7 . .
N6 C19 H19 124.4 . .
N7 C19 N6 111.1(3) . .
N7 C19 H19 124.4 . .
C21 C20 N6 118.8(3) . .
C21 C20 C25 121.7(3) . .
C25 C20 N6 119.4(3) . .
C20 C21 H21 120.5 . .
C20 C21 C22 118.9(3) . .
C22 C21 H21 120.5 . .
C21 C22 H22 120.2 . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
O9 C23 C22 115.6(3) . .
C24 C23 O9 123.3(3) . .
C24 C23 C22 121.1(3) . .
C23 C24 H24 120.4 . .
C23 C24 C25 119.1(3) . .
C25 C24 H24 120.4 . .
C20 C25 C24 119.6(4) . .
C20 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C27 C26 O9 120.5(3) . .
C27 C26 C31 121.5(3) . .
C31 C26 O9 117.8(3) . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.8(3) . .
C28 C27 H27 120.1 . .
C27 C28 H28 120.2 . .
C27 C28 C29 119.6(3) . .
C29 C28 H28 120.2 . .
C28 C29 N3 120.1(3) . .
C30 C29 N3 120.1(3) . .
C30 C29 C28 119.8(3) . .
C29 C30 H30 119.7 . .
C29 C30 C31 120.7(3) . .
C31 C30 H30 119.7 . .
C26 C31 C30 118.6(4) . .
C26 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
N2 C32 N3 112.1(3) . .
N2 C32 H32 123.9 . .
N3 C32 H32 123.9 . .
N2 C33 H33 125.0 . .
C34 C33 N2 110.0(3) . .
C34 C33 H33 125.0 . .
N3 C34 H34 126.8 . .
C33 C34 N3 106.3(3) . .
C33 C34 H34 126.8 . .
N5 C35 H35 124.3 . .
N8 C35 N5 111.3(3) . .
N8 C35 H35 124.3 . .
N8 C36 H36 124.9 . .
C37 C36 N8 110.2(3) . .
C37 C36 H36 124.9 . .
N5 C37 H37 127.0 . .
C36 C37 N5 105.9(3) . .
C36 C37 H37 127.0 . .
C39 C38 N5 121.0(3) . .
C43 C38 N5 118.6(3) . .
C43 C38 C39 120.4(3) . .
C38 C39 H39 120.1 . .
C40 C39 C38 119.8(3) . .
C40 C39 H39 120.1 . .
C39 C40 H40 120.1 . .
C39 C40 C41 119.8(3) . .
C41 C40 H40 120.1 . .
O8 C41 C40 115.0(3) . .
C42 C41 O8 125.3(3) . .
C42 C41 C40 119.8(3) . .
C41 C42 H42 119.9 . .
C41 C42 C43 120.2(3) . .
C43 C42 H42 119.9 . .
C38 C43 H43 120.0 . .
C42 C43 C38 119.9(3) . .
C42 C43 H43 120.0 . .
C45 C44 O8 122.3(3) . .
C45 C44 C50 121.1(3) . .
C50 C44 O8 116.4(3) . .
C44 C45 H45 120.3 . .
C44 C45 C46 119.5(3) . .
C46 C45 H45 120.3 . .
C45 C46 H46 120.0 . .
C47 C46 C45 120.1(3) . .
C47 C46 H46 120.0 . .
C46 C47 N4 120.2(3) . .
C46 C47 C48 120.5(3) . .
C48 C47 N4 119.3(3) . .
C47 C48 H48 119.9 . .
C47 C48 C50 120.2(3) . .
C50 C48 H48 119.9 . .
C44 C50 C48 118.7(3) . .
C44 C50 H50 120.7 . .
C48 C50 H50 120.7 . .
N4 C51 H51 126.6 . .
C52 C51 N4 106.8(3) . .
C52 C51 H51 126.6 . .
N1 C52 H52 125.3 . .
C51 C52 N1 109.4(3) . .
C51 C52 H52 125.3 . .
N1 C53 N4 112.3(3) . .
N1 C53 H53 123.9 . .
N4 C53 H53 123.9 . .
H12A O12 H12B 109.5 . .
H13A O13 H13B 109.4 . .
H11A O11 H11B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.118(2) .
Co1 O10 2.118(2) 2_775
Co1 N1 2.159(3) .
Co1 N1 2.159(3) 2_775
Co1 N2 2.110(3) 2_775
Co1 N2 2.110(3) .
Co2 O1 1.941(2) .
Co2 O5 1.962(2) 1_545
Co2 N7 2.012(3) .
Co2 N8 2.041(3) .
O1 C1 1.280(4) .
O2 C1 1.247(4) .
O3 C9 1.426(4) .
O3 C10 1.377(4) .
O4 C16 1.245(4) .
O5 Co2 1.962(2) 1_565
O5 C16 1.286(4) .
O6 C8 1.234(4) .
O7 H7 0.8300 .
O7 C8 1.259(4) .
O8 C41 1.379(4) .
O8 C44 1.402(4) .
O9 C23 1.380(4) .
O9 C26 1.399(4) .
O10 H10A 0.8686 .
O10 H10B 0.80(2) .
N1 C52 1.370(4) .
N1 C53 1.315(4) .
N2 C32 1.310(4) .
N2 C33 1.380(4) .
N3 C29 1.421(4) .
N3 C32 1.343(4) .
N3 C34 1.383(4) .
N4 C47 1.438(4) .
N4 C51 1.371(5) .
N4 C53 1.337(4) .
N5 C35 1.348(4) .
N5 C37 1.373(4) .
N5 C38 1.443(4) .
N6 C18 1.365(4) .
N6 C19 1.340(4) .
N6 C20 1.436(4) .
N7 C17 1.376(4) .
N7 C19 1.316(4) .
N8 C35 1.315(4) .
N8 C36 1.374(4) .
C1 C2 1.498(4) .
C2 C3 1.384(4) .
C2 C7 1.391(4) .
C3 H3 0.9400 .
C3 C4 1.383(4) .
C4 C5 1.391(4) .
C4 C9 1.503(4) .
C5 H5 0.9400 .
C5 C6 1.399(4) .
C6 C7 1.379(4) .
C6 C8 1.500(4) .
C7 H7A 0.9400 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 C11 1.382(4) .
C10 C15 1.385(5) .
C11 H11 0.9400 .
C11 C12 1.383(4) .
C12 H12 0.9400 .
C12 C13 1.382(5) .
C13 C14 1.393(4) .
C13 C16 1.492(4) .
C14 H14 0.9400 .
C14 C15 1.376(5) .
C15 H15 0.9400 .
C17 H17 0.9400 .
C17 C18 1.350(5) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C21 1.370(5) .
C20 C25 1.378(5) .
C21 H21 0.9400 .
C21 C22 1.392(5) .
C22 H22 0.9400 .
C22 C23 1.381(5) .
C23 C24 1.379(5) .
C24 H24 0.9400 .
C24 C25 1.384(5) .
C25 H25 0.9400 .
C26 C27 1.362(5) .
C26 C31 1.375(5) .
C27 H27 0.9400 .
C27 C28 1.371(5) .
C28 H28 0.9400 .
C28 C29 1.389(5) .
C29 C30 1.370(5) .
C30 H30 0.9400 .
C30 C31 1.378(5) .
C31 H31 0.9400 .
C32 H32 0.9400 .
C33 H33 0.9400 .
C33 C34 1.342(5) .
C34 H34 0.9400 .
C35 H35 0.9400 .
C36 H36 0.9400 .
C36 C37 1.348(5) .
C37 H37 0.9400 .
C38 C39 1.384(5) .
C38 C43 1.380(4) .
C39 H39 0.9400 .
C39 C40 1.376(5) .
C40 H40 0.9400 .
C40 C41 1.403(5) .
C41 C42 1.377(5) .
C42 H42 0.9400 .
C42 C43 1.380(5) .
C43 H43 0.9400 .
C44 C45 1.366(5) .
C44 C50 1.380(5) .
C45 H45 0.9400 .
C45 C46 1.382(5) .
C46 H46 0.9400 .
C46 C47 1.364(5) .
C47 C48 1.367(5) .
C48 H48 0.9400 .
C48 C50 1.388(5) .
C50 H50 0.9400 .
C51 H51 0.9400 .
C51 C52 1.349(5) .
C52 H52 0.9400 .
C53 H53 0.9400 .
O12 H12A 0.8601 .
O12 H12B 0.8599 .
O13 H13A 0.8600 .
O13 H13B 0.8601 .
O11 H11A 0.8599 .
O11 H11B 0.8600 .
