#------------------------------------------------------------------------------
#$Date: 2017-10-04 22:50:59 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229271.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_7229271
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
'C62 H44 Co2 N12 O14, C5 H9 N O, 0.5(C10 H22 N2 O4)'
_chemical_formula_sum            'C72 H64 Co2 N14 O17'
_chemical_formula_weight         1515.23
_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                90.290(2)
_cell_angle_beta                 104.858(2)
_cell_angle_gamma                108.809(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8268(9)
_cell_length_b                   13.2214(12)
_cell_length_c                   14.1027(13)
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    205
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.276
_cell_volume                     1668.7(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12740
_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         25.679
_diffrn_reflns_theta_min         1.635
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0605 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9018. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.084
_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     541
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0386
_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)+(0.0760P)²+0.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01229b2.cif
_cod_data_source_block           mo_20170325-1_0m
_cod_database_code               7229271
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
 O8-C31 \\sim O7-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(O41) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) C39(0.5) H39A(0.5) H39B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 N37(0.5) C01D(0.5) C40(0.5) H40A(0.5) H40B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) O41(0.5) O11(0.5) H11A(0.5) H11B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) N0AA(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O10(0.5) O8(0.5)
5.a Free rotating group:
 O11(H11A,H11B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C39(H39A,H39B), C38(H38A,H38B), C40(H40A,H40B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C0AA(H0AA), C26(H26), C22(H22), C5(H5), C1(H1), C11(H11),
 C15(H15), C18(H18), C7(H7), C12(H12), C10(H10), C27(H27), C3(H3), C29(H29),
 C13(H13), C14(H14), C30(H30)
5.d Fitted pentagon refined as free rotating group:
 C39(C38,N37,C01D,C40), N0AA(C32,C33,C34,C35)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52664(3) 0.27659(2) 0.69613(2) 0.01564(11) Uani 1 1 d . . . . .
O1 O 0.32580(17) 0.25724(13) 0.59282(12) 0.0242(4) Uani 1 1 d . . . . .
O3 O -0.2547(2) 0.30575(14) 0.68781(13) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.26531(19) 0.27034(14) 0.73086(12) 0.0296(4) Uani 1 1 d . . . . .
N6 N 0.4023(2) 0.72420(14) 1.14930(13) 0.0189(4) Uani 1 1 d . . . . .
O5 O 0.0215(2) 0.31825(13) 0.27915(12) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.5233(2) 0.59747(14) 0.72612(13) 0.0188(4) Uani 1 1 d . . . . .
O4 O -0.39538(18) 0.28343(14) 0.53487(13) 0.0308(4) Uani 1 1 d . . . . .
O6 O 0.1627(2) 0.27963(16) -0.12260(14) 0.0423(5) Uani 1 1 d D . . . .
N1 N 0.5533(2) 0.44221(14) 0.70031(13) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.4747(2) 1.10769(14) 0.68084(14) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.3832(2) 0.74131(14) 0.99160(13) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.4357(2) 0.93735(15) 0.70616(14) 0.0259(4) Uani 1 1 d . . . . .
C21 C -0.1352(2) 0.31734(16) 0.55998(16) 0.0183(4) Uani 1 1 d . . . . .
C20 C -0.1333(2) 0.35177(17) 0.46689(16) 0.0199(5) Uani 1 1 d . . . . .
H20 H -0.2154 0.3681 0.4282 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2403(2) 0.27378(17) 0.63957(17) 0.0208(5) Uani 1 1 d . . . . .
C17 C 0.1076(2) 0.30097(17) 0.58102(16) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.5849(3) 0.50457(18) 0.62566(17) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.6146 0.4837 0.5725 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4875(3) 0.67972(16) 0.76939(16) 0.0189(4) Uani 1 1 d . . . . .
C0AA C 0.4590(3) 0.67094(17) 0.86122(16) 0.0204(5) Uani 1 1 d . . . . .
H0AA H 0.4674 0.6124 0.8970 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4181(3) 0.75001(17) 0.89870(16) 0.0212(5) Uani 1 1 d . . . . .
C26 C 0.0921(3) 0.43706(19) 0.15492(18) 0.0280(5) Uani 1 1 d . . . . .
H26 H 0.0778 0.4953 0.1845 0.034 Uiso 1 1 calc R . . . .
C22 C -0.0130(2) 0.29448(17) 0.61801(16) 0.0193(4) Uani 1 1 d . . . . .
H22 H -0.0119 0.2747 0.6821 0.023 Uiso 1 1 calc R . . . .
C6 C 0.4383(3) 0.84523(17) 0.75809(16) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.4777(3) 0.76673(17) 0.71741(16) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.4973 0.7725 0.6555 0.027 Uiso 1 1 calc R . . . .
C19 C -0.0112(3) 0.36212(17) 0.43083(16) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.5170(3) 0.49995(17) 0.75885(16) 0.0218(5) Uani 1 1 d . . . . .
H1 H 0.4900 0.4769 0.8164 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1543(3) 0.3600(2) 0.02240(18) 0.0290(5) Uani 1 1 d . . . . .
C11 C 0.2692(3) 0.74059(19) 1.10558(17) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.1982 0.7435 1.1383 0.030 Uiso 1 1 calc R . . . .
C15 C 0.4802(3) 1.03937(17) 0.74789(16) 0.0212(5) Uani 1 1 d . . . . .
H15 H 0.5111 1.0588 0.8162 0.025 Uiso 1 1 calc R . . . .
C23 C -0.2712(3) 0.30128(17) 0.59627(17) 0.0220(5) Uani 1 1 d . . . . .
C18 C 0.1071(3) 0.33438(18) 0.48791(17) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.1885 0.3384 0.4629 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4060(3) 0.83789(17) 0.84788(16) 0.0235(5) Uani 1 1 d . . . . .
H7 H 0.3766 0.8906 0.8739 0.028 Uiso 1 1 calc R . . . .
C25 C 0.0687(3) 0.34025(19) 0.19602(16) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.2563(3) 0.7518(2) 1.00925(17) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.1768 0.7643 0.9632 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4672(3) 0.72511(17) 1.07848(16) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.5603 0.7157 1.0871 0.026 Uiso 1 1 calc R . . . .
C27 C 0.1373(3) 0.4459(2) 0.06878(19) 0.0336(6) Uani 1 1 d . . . . .
H27 H 0.1569 0.5120 0.0413 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5672(3) 0.60004(18) 0.63996(17) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.5816 0.6568 0.5997 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1310(3) 0.2638(2) 0.06552(19) 0.0334(6) Uani 1 1 d . . . . .
H29 H 0.1425 0.2048 0.0351 0.040 Uiso 1 1 calc R . . . .
C24 C -0.0038(3) 0.4004(2) 0.33139(17) 0.0271(5) Uani 1 1 d . . . . .
H24A H -0.0977 0.4106 0.2965 0.033 Uiso 1 1 calc R . . . .
H24B H 0.0781 0.4686 0.3384 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4008(4) 0.9421(2) 0.60626(19) 0.0514(9) Uani 1 1 d . . . . .
H13 H 0.3669 0.8843 0.5573 0.062 Uiso 1 1 calc R . . . .
C31 C 0.1970(3) 0.3707(2) -0.0719(2) 0.0409(7) Uani 1 1 d D . . . .
C14 C 0.4253(4) 1.0468(2) 0.59256(19) 0.0449(8) Uani 1 1 d . . . . .
H14 H 0.4104 1.0740 0.5307 0.054 Uiso 1 1 calc R . . . .
C30 C 0.0911(3) 0.2546(2) 0.15256(19) 0.0338(6) Uani 1 1 d . . . . .
H30 H 0.0790 0.1903 0.1827 0.041 Uiso 1 1 calc R . . . .
O7 O 0.2232(8) 0.4592(5) -0.1124(5) 0.0524(16) Uani 0.5 1 d D U P A 1
C39 C 0.0630(7) 0.0228(6) 0.4082(3) 0.069(2) Uani 0.5 1 d . U P B 1
H39A H 0.1209 0.0915 0.4478 0.082 Uiso 0.5 1 calc R . P B 1
H39B H 0.0494 -0.0340 0.4528 0.082 Uiso 0.5 1 calc R . P B 1
C38 C 0.1396(5) 0.0024(6) 0.3414(4) 0.079(3) Uani 0.5 1 d G U P B 1
H38A H 0.1623 -0.0639 0.3544 0.095 Uiso 0.5 1 calc R . P B 1
H38B H 0.2338 0.0616 0.3493 0.095 Uiso 0.5 1 calc R . P B 1
N37 N 0.0459(6) -0.0073(4) 0.2443(3) 0.0491(16) Uani 0.5 1 d G U P B 1
C01D C -0.0886(5) 0.0070(5) 0.2510(4) 0.0470(16) Uani 0.5 1 d G U P B 1
C40 C -0.0780(5) 0.0256(5) 0.3523(4) 0.0553(19) Uani 0.5 1 d G U P B 1
H40A H -0.0870 0.0957 0.3653 0.066 Uiso 0.5 1 calc R . P B 1
H40B H -0.1586 -0.0299 0.3704 0.066 Uiso 0.5 1 calc R . P B 1
C9 C 0.0781(11) -0.0236(8) 0.1557(9) 0.062(3) Uani 0.5 1 d . U P B 1
H9A H 0.1667 0.0341 0.1517 0.093 Uiso 0.5 1 calc GR . P B 1
H9B H -0.0056 -0.0247 0.1008 0.093 Uiso 0.5 1 calc GR . P B 1
H9C H 0.0955 -0.0916 0.1529 0.093 Uiso 0.5 1 calc GR . P B 1
O41 O -0.1900(6) -0.0011(6) 0.1734(4) 0.0676(15) Uani 0.5 1 d . U P B 1
O11 O 0.6717(7) 0.9773(7) 0.9807(5) 0.099(2) Uani 0.5 1 d . U P . .
H11A H 0.7435 1.0060 0.9546 0.149 Uiso 0.5 1 d G . P . .
H11B H 0.7075 0.9618 1.0389 0.149 Uiso 0.5 1 d G . P . .
C36 C 0.1594(12) 0.0333(7) 0.8680(8) 0.079(3) Uani 0.5 1 d . . P C 2
H36A H 0.1454 0.0750 0.9193 0.119 Uiso 0.5 1 calc GR . P C 2
H36B H 0.2522 0.0722 0.8528 0.119 Uiso 0.5 1 calc GR . P C 2
H36C H 0.1634 -0.0351 0.8907 0.119 Uiso 0.5 1 calc GR . P C 2
N0AA N 0.0397(6) 0.0156(4) 0.7831(4) 0.0512(15) Uani 0.5 1 d . . P C 2
C32 C -0.1017(7) 0.0222(6) 0.7832(4) 0.072(3) Uani 0.5 1 d G U P C 2
C33 C -0.1921(6) 0.0028(6) 0.6842(5) 0.072(3) Uani 0.5 1 d G U P C 2
H33A H -0.2820 -0.0599 0.6773 0.087 Uiso 0.5 1 calc R . P C 2
H33B H -0.2229 0.0650 0.6652 0.087 Uiso 0.5 1 calc R . P C 2
C34 C -0.1066(8) -0.0158(7) 0.6229(3) 0.102(4) Uani 0.5 1 d G U P C 2
H34A H -0.1560 -0.0874 0.5870 0.123 Uiso 0.5 1 calc R . P C 2
H34B H -0.0969 0.0375 0.5749 0.123 Uiso 0.5 1 calc R . P C 2
C35 C 0.0366(6) -0.0079(6) 0.6840(5) 0.070(2) Uani 0.5 1 d G . P C 2
H35A H 0.0552 -0.0757 0.6771 0.083 Uiso 0.5 1 calc R . P C 2
H35B H 0.1143 0.0492 0.6650 0.083 Uiso 0.5 1 calc R . P C 2
O10 O -0.1264(11) 0.0382(7) 0.8619(7) 0.097(3) Uani 0.5 1 d . . P C 2
O8 O 0.2967(8) 0.4487(5) -0.0820(5) 0.0630(19) Uani 0.5 1 d D U P A 2
H6 H 0.188(6) 0.284(4) -0.178(2) 0.107(17) 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
O1 Co1 O3 133.89(7) . 1_655
O1 Co1 N6 135.80(7) . 2_667
O1 Co1 N1 84.82(7) . .
O1 Co1 N4 88.52(7) . 1_545
O3 Co1 N6 90.31(7) 1_655 2_667
O3 Co1 N1 92.23(7) 1_655 .
O3 Co1 N4 92.83(7) 1_655 1_545
N6 Co1 N1 94.93(7) 2_667 .
N6 Co1 N4 89.41(7) 2_667 1_545
N1 Co1 N4 173.31(7) . 1_545
C16 O1 Co1 106.34(14) . .
C23 O3 Co1 102.07(15) . 1_455
C11 N6 Co1 120.31(14) . 2_667
C10 N6 Co1 133.50(16) . 2_667
C10 N6 C11 105.61(19) . .
C25 O5 C24 119.38(18) . .
C1 N2 C4 127.20(18) . .
C1 N2 C3 106.31(18) . .
C3 N2 C4 126.47(18) . .
C31 O6 H6 115(3) . .
C2 N1 Co1 123.57(15) . .
C1 N1 Co1 129.28(15) . .
C1 N1 C2 105.91(18) . .
C15 N4 Co1 130.56(16) . 1_565
C15 N4 C14 105.21(19) . .
C14 N4 Co1 124.23(16) . 1_565
C12 N5 C8 125.43(19) . .
C10 N5 C8 127.7(2) . .
C10 N5 C12 106.81(19) . .
C15 N3 C6 125.62(19) . .
C15 N3 C13 106.78(19) . .
C13 N3 C6 127.4(2) . .
C20 C21 C23 120.1(2) . .
C22 C21 C20 119.9(2) . .
C22 C21 C23 119.97(19) . .
C21 C20 H20 119.7 . .
C19 C20 C21 120.6(2) . .
C19 C20 H20 119.7 . .
O1 C16 C17 117.0(2) . .
O2 C16 O1 122.0(2) . .
O2 C16 C17 120.9(2) . .
C22 C17 C16 121.9(2) . .
C18 C17 C16 118.6(2) . .
C18 C17 C22 119.5(2) . .
N1 C2 H2 125.0 . .
C3 C2 N1 110.0(2) . .
C3 C2 H2 125.0 . .
C0AA C4 N2 120.35(18) . .
C5 C4 N2 118.88(19) . .
C5 C4 C0AA 120.7(2) . .
C4 C0AA H0AA 120.7 . .
C8 C0AA C4 118.60(19) . .
C8 C0AA H0AA 120.7 . .
C0AA C8 N5 119.87(19) . .
C0AA C8 C7 122.0(2) . .
C7 C8 N5 118.11(19) . .
C25 C26 H26 120.9 . .
C25 C26 C27 118.2(2) . .
C27 C26 H26 120.9 . .
C21 C22 C17 119.8(2) . .
C21 C22 H22 120.1 . .
C17 C22 H22 120.1 . .
C5 C6 N3 118.5(2) . .
C7 C6 N3 119.58(19) . .
C7 C6 C5 121.9(2) . .
C4 C5 C6 119.0(2) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C20 C19 C18 118.8(2) . .
C20 C19 C24 122.3(2) . .
C18 C19 C24 118.9(2) . .
N2 C1 H1 124.2 . .
N1 C1 N2 111.62(19) . .
N1 C1 H1 124.2 . .
C27 C28 C29 118.8(2) . .
C27 C28 C31 120.5(2) . .
C29 C28 C31 120.7(2) . .
N6 C11 H11 125.0 . .
C12 C11 N6 109.9(2) . .
C12 C11 H11 125.0 . .
N4 C15 N3 111.5(2) . .
N4 C15 H15 124.3 . .
N3 C15 H15 124.3 . .
O3 C23 C21 118.1(2) . .
O4 C23 O3 122.8(2) . .
O4 C23 C21 119.1(2) . .
C17 C18 C19 121.3(2) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C8 C7 H7 121.1 . .
C6 C7 C8 117.8(2) . .
C6 C7 H7 121.1 . .
O5 C25 C26 125.3(2) . .
O5 C25 C30 114.0(2) . .
C26 C25 C30 120.7(2) . .
N5 C12 H12 126.9 . .
C11 C12 N5 106.2(2) . .
C11 C12 H12 126.9 . .
N6 C10 N5 111.4(2) . .
N6 C10 H10 124.3 . .
N5 C10 H10 124.3 . .
C26 C27 H27 119.1 . .
C28 C27 C26 121.8(2) . .
C28 C27 H27 119.1 . .
N2 C3 H3 126.9 . .
C2 C3 N2 106.13(19) . .
C2 C3 H3 126.9 . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.2(2) . .
C30 C29 H29 119.9 . .
O5 C24 C19 105.76(19) . .
O5 C24 H24A 110.6 . .
O5 C24 H24B 110.6 . .
C19 C24 H24A 110.6 . .
C19 C24 H24B 110.6 . .
H24A C24 H24B 108.7 . .
N3 C13 H13 127.1 . .
C14 C13 N3 105.8(2) . .
C14 C13 H13 127.1 . .
O6 C31 C28 113.5(2) . .
O7 C31 O6 121.2(4) . .
O7 C31 C28 122.3(4) . .
O8 C31 O6 121.0(4) . .
O8 C31 C28 120.6(4) . .
N4 C14 H14 124.7 . .
C13 C14 N4 110.7(2) . .
C13 C14 H14 124.6 . .
C25 C30 H30 119.9 . .
C29 C30 C25 120.2(2) . .
C29 C30 H30 119.9 . .
H39A C39 H39B 108.4 . .
C38 C39 H39A 110.1 . .
C38 C39 H39B 110.1 . .
C38 C39 C40 108.0 . .
C40 C39 H39A 110.1 . .
C40 C39 H39B 110.1 . .
C39 C38 H38A 110.1 . .
C39 C38 H38B 110.1 . .
C39 C38 N37 108.0 . .
H38A C38 H38B 108.4 . .
N37 C38 H38A 110.1 . .
N37 C38 H38B 110.1 . .
C38 N37 C01D 108.0 . .
C9 N37 C38 127.7(6) . .
C9 N37 C01D 124.3(6) . .
C40 C01D N37 108.0 . .
O41 C01D N37 119.0(6) . .
O41 C01D C40 133.0(6) . .
C39 C40 C01D 108.0 . .
C39 C40 H40A 110.1 . .
C39 C40 H40B 110.1 . .
C01D C40 H40A 110.1 . .
C01D C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
N37 C9 H9A 109.5 . .
N37 C9 H9B 109.5 . .
N37 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
H11A O11 H11B 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N0AA C36 H36A 109.5 . .
N0AA C36 H36B 109.5 . .
N0AA C36 H36C 109.5 . .
C36 N0AA C32 124.0(7) . .
C36 N0AA C35 128.0(7) . .
C35 N0AA C32 108.0 . .
N0AA C32 C33 108.0 . .
O10 C32 N0AA 119.4(7) . .
O10 C32 C33 132.6(7) . .
C32 C33 H33A 110.1 . .
C32 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C34 C33 C32 108.0 . .
C34 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
C33 C34 H34A 110.1 . .
C33 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
C35 C34 C33 108.0 . .
C35 C34 H34A 110.1 . .
C35 C34 H34B 110.1 . .
N0AA C35 C34 108.0 . .
N0AA C35 H35A 110.1 . .
N0AA C35 H35B 110.1 . .
C34 C35 H35A 110.1 . .
C34 C35 H35B 110.1 . .
H35A C35 H35B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0686(16) .
Co1 O3 2.0917(17) 1_655
Co1 N6 2.1127(18) 2_667
Co1 N1 2.1185(17) .
Co1 N4 2.1207(18) 1_545
O1 C16 1.261(3) .
O3 Co1 2.0917(17) 1_455
O3 C23 1.258(3) .
O2 C16 1.251(3) .
N6 Co1 2.1127(18) 2_667
N6 C11 1.382(3) .
N6 C10 1.314(3) .
O5 C25 1.367(3) .
O5 C24 1.430(3) .
N2 C4 1.424(3) .
N2 C1 1.360(3) .
N2 C3 1.387(3) .
O4 C23 1.251(3) .
O6 C31 1.297(3) .
O6 H6 0.871(19) .
N1 C2 1.377(3) .
N1 C1 1.308(3) .
N4 Co1 2.1206(18) 1_565
N4 C15 1.314(3) .
N4 C14 1.364(3) .
N5 C8 1.433(3) .
N5 C12 1.380(3) .
N5 C10 1.352(3) .
N3 C6 1.428(3) .
N3 C15 1.355(3) .
N3 C13 1.369(3) .
C21 C20 1.394(3) .
C21 C22 1.391(3) .
C21 C23 1.504(3) .
C20 H20 0.9400 .
C20 C19 1.387(3) .
C16 C17 1.505(3) .
C17 C22 1.392(3) .
C17 C18 1.387(3) .
C2 H2 0.9400 .
C2 C3 1.350(3) .
C4 C0AA 1.391(3) .
C4 C5 1.383(3) .
C0AA H0AA 0.9400 .
C0AA C8 1.381(3) .
C8 C7 1.390(3) .
C26 H26 0.9400 .
C26 C25 1.383(3) .
C26 C27 1.390(3) .
C22 H22 0.9400 .
C6 C5 1.386(3) .
C6 C7 1.379(3) .
C5 H5 0.9400 .
C19 C18 1.390(3) .
C19 C24 1.505(3) .
C1 H1 0.9400 .
C28 C27 1.384(4) .
C28 C29 1.389(4) .
C28 C31 1.489(3) .
C11 H11 0.9400 .
C11 C12 1.345(3) .
C15 H15 0.9400 .
C18 H18 0.9400 .
C7 H7 0.9400 .
C25 C30 1.389(4) .
C12 H12 0.9400 .
C10 H10 0.9400 .
C27 H27 0.9400 .
C3 H3 0.9400 .
C29 H29 0.9400 .
C29 C30 1.376(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C13 H13 0.9400 .
C13 C14 1.351(4) .
C31 O7 1.283(6) .
C31 O8 1.210(6) .
C14 H14 0.9400 .
C30 H30 0.9400 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 C38 1.4200 .
C39 C40 1.4200 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 N37 1.4200 .
N37 C01D 1.4200 .
N37 C9 1.397(12) .
C01D C40 1.4200 .
C01D O41 1.254(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
O11 H11A 0.8601 .
O11 H11B 0.8602 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C36 N0AA 1.404(11) .
N0AA C32 1.4200 .
N0AA C35 1.4200 .
C32 C33 1.4200 .
C32 O10 1.226(9) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 C34 1.4200 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 C35 1.4200 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
