#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504201.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_4504201
loop_
_publ_author_name
'Liu, Cai-Ming'
'Gao, Song'
'Zhang, De-Qing'
'Zhu, Dao-Ben'
_publ_section_title
;
 Three-Dimensional Eight- or Four-Connected Metal−Organic
 Frameworks Tuned by Hydrothermal Temperatures
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1312
_journal_paper_doi               10.1021/cg0700216
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C78 H54 Co4 N12 O20'
_chemical_formula_weight         1715.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.080(6)
_cell_length_b                   13.840(3)
_cell_length_c                   21.812(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7331(3)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector'
_diffrn_measurement_method       Oscillation
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29491
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.2014
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                5831
_reflns_number_total             8069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700216si20070108_015659.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.204878(19) 0.82014(3) 0.49494(2) 0.02736(14) Uani 1 1 d .
Co2 Co 0.35104(2) 0.87943(3) 0.55663(3) 0.02950(15) Uani 1 1 d .
C1 C 0.3274(2) 1.0665(2) 0.4804(2) 0.0447(10) Uani 1 1 d .
H1A H 0.3141 1.0272 0.4405 0.054 Uiso 1 1 calc R
C2 C 0.3207(2) 1.1644(3) 0.4708(2) 0.0445(10) Uani 1 1 d .
H2A H 0.3029 1.1902 0.4253 0.053 Uiso 1 1 calc R
C3 C 0.34071(16) 1.2252(2) 0.52964(19) 0.0325(7) Uani 1 1 d .
C4 C 0.36940(16) 1.1817(2) 0.5959(2) 0.0358(8) Uani 1 1 d .
H4A H 0.3857 1.2196 0.6366 0.043 Uiso 1 1 calc R
C5 C 0.37369(15) 1.0823(2) 0.6012(2) 0.0347(7) Uani 1 1 d .
H5A H 0.3922 1.0545 0.6461 0.042 Uiso 1 1 calc R
C6 C 0.33051(16) 1.3308(2) 0.5231(2) 0.0327(7) Uani 1 1 d .
C7 C 0.36477(16) 1.3940(2) 0.5776(2) 0.0359(8) Uani 1 1 d .
H7A H 0.3956 1.3707 0.6181 0.043 Uiso 1 1 calc R
C8 C 0.35241(16) 1.4911(2) 0.5708(2) 0.0373(8) Uani 1 1 d .
H8A H 0.3758 1.5322 0.6074 0.045 Uiso 1 1 calc R
C9 C 0.27574(17) 1.4694(2) 0.4609(2) 0.0384(8) Uani 1 1 d .
H9A H 0.2455 1.4952 0.4210 0.046 Uiso 1 1 calc R
C10 C 0.28539(18) 1.3709(2) 0.4635(2) 0.0400(9) Uani 1 1 d .
H10A H 0.2619 1.3316 0.4256 0.048 Uiso 1 1 calc R
C11 C 0.22058(17) 0.7690(3) 0.6366(2) 0.0375(8) Uani 1 1 d .
C12 C 0.21236(16) 0.8071(3) 0.6955(2) 0.0360(8) Uani 1 1 d .
C13 C 0.22540(18) 0.9030(3) 0.7159(2) 0.0440(9) Uani 1 1 d .
H13A H 0.2385 0.9415 0.6925 0.053 Uiso 1 1 calc R
C14 C 0.2196(2) 0.9430(3) 0.7698(2) 0.0527(11) Uani 1 1 d .
H14A H 0.2291 1.0071 0.7831 0.063 Uiso 1 1 calc R
C15 C 0.1993(2) 0.8860(3) 0.8036(3) 0.0571(12) Uani 1 1 d .
H15A H 0.1944 0.9125 0.8393 0.069 Uiso 1 1 calc R
C16 C 0.1863(2) 0.7917(3) 0.7852(3) 0.0577(12) Uani 1 1 d .
H16A H 0.1732 0.7542 0.8090 0.069 Uiso 1 1 calc R
C17 C 0.19226(19) 0.7500(3) 0.7309(2) 0.0431(9) Uani 1 1 d .
C18 C 0.16318(18) 0.5838(3) 0.7400(2) 0.0445(9) Uani 1 1 d .
C19 C 0.14664(19) 0.4905(3) 0.6967(2) 0.0453(9) Uani 1 1 d .
C20 C 0.13252(18) 0.3177(3) 0.7131(2) 0.0424(9) Uani 1 1 d .
C21 C 0.1191(2) 0.2886(3) 0.6454(2) 0.0600(12) Uani 1 1 d .
H21A H 0.1123 0.3347 0.6109 0.072 Uiso 1 1 calc R
C22 C 0.1156(3) 0.1918(4) 0.6289(3) 0.0780(18) Uani 1 1 d .
H22A H 0.1070 0.1730 0.5835 0.094 Uiso 1 1 calc R
C23 C 0.1250(3) 0.1217(3) 0.6798(3) 0.0721(17) Uani 1 1 d .
H23A H 0.1245 0.0564 0.6696 0.086 Uiso 1 1 calc R
C24 C 0.1350(2) 0.1513(3) 0.7455(2) 0.0564(12) Uani 1 1 d .
H24A H 0.1394 0.1047 0.7786 0.068 Uiso 1 1 calc R
C25 C 0.13885(16) 0.2479(3) 0.7641(2) 0.0390(8) Uani 1 1 d .
C26 C 0.14773(15) 0.2701(2) 0.83606(19) 0.0341(7) Uani 1 1 d .
C27 C 0.40327(15) 0.7479(2) 0.5104(2) 0.0367(8) Uani 1 1 d .
C28 C 0.43949(18) 0.7199(3) 0.4812(2) 0.0447(9) Uani 1 1 d .
C29 C 0.4366(2) 0.6236(3) 0.4601(4) 0.0700(16) Uani 1 1 d .
H29A H 0.4136 0.5808 0.4658 0.084 Uiso 1 1 calc R
C30 C 0.4676(3) 0.5910(4) 0.4309(4) 0.097(2) Uani 1 1 d .
H30A H 0.4652 0.5269 0.4168 0.116 Uiso 1 1 calc R
C31 C 0.5019(3) 0.6548(4) 0.4230(4) 0.089(2) Uani 1 1 d .
H31A H 0.5231 0.6332 0.4040 0.107 Uiso 1 1 calc R
C32 C 0.5050(2) 0.7490(4) 0.4427(3) 0.0702(16) Uani 1 1 d .
H32A H 0.5280 0.7910 0.4364 0.084 Uiso 1 1 calc R
N1 N 0.35226(12) 1.02437(19) 0.54445(16) 0.0325(6) Uani 1 1 d .
N2 N 0.30889(12) 1.52947(19) 0.51472(16) 0.0324(6) Uani 1 1 d .
N3 N 0.17541(17) 0.6543(2) 0.70803(19) 0.0483(9) Uani 1 1 d .
H3A H 0.1726 0.6390 0.6681 0.058 Uiso 1 1 calc R
N4 N 0.14047(16) 0.4162(2) 0.73202(18) 0.0440(8) Uani 1 1 d .
H4B H 0.1415 0.4307 0.7710 0.053 Uiso 1 1 calc R
N5 N 0.47689(15) 0.8794(2) 0.4925(2) 0.0460(8) Uani 1 1 d .
H5B H 0.4580 0.8934 0.5125 0.055 Uiso 1 1 calc R
O1 O 0.27772(10) 0.82935(14) 0.49308(12) 0.0276(5) Uani 1 1 d .
O2 O 0.23472(12) 0.83023(17) 0.60509(14) 0.0392(6) Uani 1 1 d .
O3 O 0.21327(16) 0.68087(18) 0.62172(17) 0.0540(8) Uani 1 1 d .
O4 O 0.13832(11) 0.35679(17) 0.84819(14) 0.0368(6) Uani 1 1 d .
O5 O 0.16281(12) 0.20330(18) 0.88085(14) 0.0433(6) Uani 1 1 d .
O6 O 0.13981(19) 0.4890(2) 0.63685(17) 0.0713(11) Uani 1 1 d .
O7 O 0.1667(2) 0.5872(2) 0.79799(19) 0.0747(12) Uani 1 1 d .
O8 O 0.40509(11) 0.83503(17) 0.53079(16) 0.0413(6) Uani 1 1 d .
O9 O 0.37304(12) 0.68477(17) 0.51365(18) 0.0459(7) Uani 1 1 d .
O10 O 0.53506(17) 0.9505(2) 0.4603(2) 0.0706(11) Uani 1 1 d .
C33 C 0.47437(17) 0.7832(3) 0.4721(2) 0.0432(9) Uani 1 1 d .
C34 C 0.50475(18) 0.9532(3) 0.4854(2) 0.0467(10) Uani 1 1 d .
C37 C 0.5000 1.792(2) 0.7500 0.175(8) Uani 1 2 d S
C39 C 0.5046(6) 1.9425(16) 0.6975(8) 0.212(8) Uani 1 1 d .
H39A H 0.5058 1.9084 0.6616 0.254 Uiso 1 1 calc R
C35 C 0.4778(13) 1.647(2) 0.6858(17) 0.357(14) Uani 1 1 d U
H35A H 0.4627 1.6109 0.6441 0.429 Uiso 1 1 calc R
C38 C 0.5000 1.898(3) 0.7500 0.240(12) Uani 1 2 d SU
N7 N 0.5000 2.088(3) 0.7500 0.394(17) Uani 1 2 d SU
C36 C 0.4779(12) 1.747(2) 0.6838(16) 0.341(13) Uani 1 1 d U
H36A H 0.4644 1.7814 0.6417 0.409 Uiso 1 1 calc R
C40 C 0.5074(10) 2.0424(19) 0.7015(14) 0.300(13) Uani 1 1 d U
H40A H 0.5145 2.0775 0.6706 0.360 Uiso 1 1 calc R
N6 N 0.5000 1.602(3) 0.7500 0.45(2) Uani 1 2 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O9 174.35(11) . 7_566
O1 Co1 N2 94.05(10) . 7_576
O9 Co1 N2 83.83(10) 7_566 7_576
O1 Co1 O1 83.87(9) . 7_566
O9 Co1 O1 98.35(9) 7_566 7_566
N2 Co1 O1 177.58(11) 7_576 7_566
O1 Co1 O2 100.74(10) . .
O9 Co1 O2 84.51(12) 7_566 .
N2 Co1 O2 89.80(10) 7_576 .
O1 Co1 O2 89.37(9) 7_566 .
O1 Co1 O5 87.77(11) . 6_565
O9 Co1 O5 87.15(13) 7_566 6_565
N2 Co1 O5 93.78(10) 7_576 6_565
O1 Co1 O5 87.39(9) 7_566 6_565
O2 Co1 O5 170.52(11) . 6_565
O1 Co2 O8 112.23(10) . .
O1 Co2 O4 103.95(11) . 4_556
O8 Co2 O4 121.52(12) . 4_556
O1 Co2 N1 109.96(11) . .
O8 Co2 N1 101.88(11) . .
O4 Co2 N1 106.99(11) 4_556 .
N1 C1 C2 123.3(3) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 116.8(3) . .
C4 C3 C6 120.7(3) . .
C2 C3 C6 122.5(3) . .
C5 C4 C3 120.0(3) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N1 C5 C4 122.6(3) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
C10 C6 C7 117.3(3) . .
C10 C6 C3 121.5(3) . .
C7 C6 C3 121.2(3) . .
C8 C7 C6 119.3(4) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
N2 C8 C7 123.7(3) . .
N2 C8 H8A 118.2 . .
C7 C8 H8A 118.2 . .
N2 C9 C10 122.2(4) . .
N2 C9 H9A 118.9 . .
C10 C9 H9A 118.9 . .
C9 C10 C6 119.7(4) . .
C9 C10 H10A 120.1 . .
C6 C10 H10A 120.1 . .
O3 C11 O2 124.3(3) . .
O3 C11 C12 119.0(3) . .
O2 C11 C12 116.7(3) . .
C13 C12 C17 118.4(3) . .
C13 C12 C11 118.5(3) . .
C17 C12 C11 123.1(3) . .
C14 C13 C12 122.0(4) . .
C14 C13 H13A 119.0 . .
C12 C13 H13A 119.0 . .
C13 C14 C15 118.8(4) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C16 C15 C14 120.7(4) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 121.1(4) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C16 C17 C12 119.0(4) . .
C16 C17 N3 121.6(3) . .
C12 C17 N3 119.3(3) . .
O7 C18 N3 127.2(4) . .
O7 C18 C19 121.0(4) . .
N3 C18 C19 111.7(3) . .
O6 C19 N4 127.1(4) . .
O6 C19 C18 120.8(3) . .
N4 C19 C18 112.2(3) . .
C21 C20 N4 120.7(4) . .
C21 C20 C25 119.8(4) . .
N4 C20 C25 119.4(3) . .
C22 C21 C20 120.4(4) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C23 120.5(4) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C22 118.6(4) . .
C24 C23 H23A 120.7 . .
C22 C23 H23A 120.7 . .
C23 C24 C25 122.5(4) . .
C23 C24 H24A 118.7 . .
C25 C24 H24A 118.7 . .
C24 C25 C20 117.9(4) . .
C24 C25 C26 117.0(3) . .
C20 C25 C26 125.0(3) . .
O5 C26 O4 123.5(3) . .
O5 C26 C25 118.7(3) . .
O4 C26 C25 117.8(3) . .
O9 C27 O8 123.4(3) . .
O9 C27 C28 118.1(3) . .
O8 C27 C28 118.5(3) . .
C29 C28 C33 118.6(4) . .
C29 C28 C27 116.6(4) . .
C33 C28 C27 124.8(3) . .
C30 C29 C28 121.0(4) . .
C30 C29 H29A 119.5 . .
C28 C29 H29A 119.5 . .
C31 C30 C29 119.2(5) . .
C31 C30 H30A 120.4 . .
C29 C30 H30A 120.4 . .
C32 C31 C30 120.8(4) . .
C32 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
C31 C32 C33 121.0(4) . .
C31 C32 H32A 119.5 . .
C33 C32 H32A 119.5 . .
C5 N1 C1 117.4(3) . .
C5 N1 Co2 120.1(2) . .
C1 N1 Co2 122.2(2) . .
C8 N2 C9 117.8(3) . .
C8 N2 Co1 121.6(2) . 7_576
C9 N2 Co1 120.5(2) . 7_576
C18 N3 C17 128.8(3) . .
C18 N3 H3A 115.6 . .
C17 N3 H3A 115.6 . .
C19 N4 C20 128.1(3) . .
C19 N4 H4B 115.9 . .
C20 N4 H4B 115.9 . .
C34 N5 C33 128.9(3) . .
C34 N5 H5B 115.6 . .
C33 N5 H5B 115.6 . .
Co2 O1 Co1 135.35(12) . .
Co2 O1 Co1 99.49(10) . 7_566
Co1 O1 Co1 96.13(9) . 7_566
C11 O2 Co1 121.0(2) . .
C26 O4 Co2 115.4(2) . 4_546
C26 O5 Co1 141.0(2) . 6_566
C27 O8 Co2 119.6(2) . .
C27 O9 Co1 136.6(2) . 7_566
C32 C33 N5 122.0(4) . .
C32 C33 C28 119.4(4) . .
N5 C33 C28 118.6(3) . .
O10 C34 N5 127.4(4) . .
O10 C34 C34 121.3(4) . 5_676
N5 C34 C34 111.3(4) . 5_676
C36 C37 C36 127(4) . 2_656
C36 C37 C38 116.4(18) . .
C36 C37 C38 116.4(18) 2_656 .
C38 C39 C40 115(2) . .
C38 C39 H39A 122.3 . .
C40 C39 H39A 122.3 . .
N6 C35 C36 119(4) . .
N6 C35 H35A 120.6 . .
C36 C35 H35A 120.6 . .
C39 C38 C39 126(4) . 2_656
C39 C38 C37 117.2(18) . .
C39 C38 C37 117.2(17) 2_656 .
C40 N7 C40 123(5) . 2_656
C35 C36 C37 115(3) . .
C35 C36 H36A 122.7 . .
C37 C36 H36A 122.7 . .
N7 C40 C39 120(3) . .
N7 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C35 N6 C35 126(6) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.070(2) .
Co1 O9 2.101(3) 7_566
Co1 N2 2.108(3) 7_576
Co1 O1 2.112(2) 7_566
Co1 O2 2.115(3) .
Co1 O5 2.178(3) 6_565
Co2 O1 1.943(3) .
Co2 O8 1.964(3) .
Co2 O4 1.968(3) 4_556
Co2 N1 2.026(3) .
C1 N1 1.341(5) .
C1 C2 1.370(5) .
C1 H1A 0.9300 .
C2 C3 1.395(5) .
C2 H2A 0.9300 .
C3 C4 1.389(5) .
C3 C6 1.482(4) .
C4 C5 1.382(5) .
C4 H4A 0.9300 .
C5 N1 1.338(4) .
C5 H5A 0.9300 .
C6 C10 1.396(6) .
C6 C7 1.399(5) .
C7 C8 1.377(5) .
C7 H7A 0.9300 .
C8 N2 1.330(5) .
C8 H8A 0.9300 .
C9 N2 1.355(5) .
C9 C10 1.386(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O3 1.252(4) .
C11 O2 1.273(4) .
C11 C12 1.511(5) .
C12 C13 1.389(5) .
C12 C17 1.405(5) .
C13 C14 1.381(5) .
C13 H13A 0.9300 .
C14 C15 1.383(6) .
C14 H14A 0.9300 .
C15 C16 1.361(6) .
C15 H15A 0.9300 .
C16 C17 1.400(5) .
C16 H16A 0.9300 .
C17 N3 1.411(5) .
C18 O7 1.218(5) .
C18 N3 1.340(5) .
C18 C19 1.529(6) .
C19 O6 1.220(5) .
C19 N4 1.347(5) .
C20 C21 1.388(6) .
C20 N4 1.409(5) .
C20 C25 1.415(5) .
C21 C22 1.378(6) .
C21 H21A 0.9300 .
C22 C23 1.396(7) .
C22 H22A 0.9300 .
C23 C24 1.376(7) .
C23 H23A 0.9300 .
C24 C25 1.385(5) .
C24 H24A 0.9300 .
C25 C26 1.493(5) .
C26 O5 1.255(4) .
C26 O4 1.284(4) .
C27 O9 1.245(4) .
C27 O8 1.277(4) .
C27 C28 1.496(5) .
C28 C29 1.399(5) .
C28 C33 1.401(5) .
C29 C30 1.386(7) .
C29 H29A 0.9300 .
C30 C31 1.379(8) .
C30 H30A 0.9300 .
C31 C32 1.362(7) .
C31 H31A 0.9300 .
C32 C33 1.389(6) .
C32 H32A 0.9300 .
N2 Co1 2.108(3) 7_576
N3 H3A 0.8600 .
N4 H4B 0.8600 .
N5 C34 1.342(5) .
N5 C33 1.394(5) .
N5 H5B 0.8600 .
O1 Co1 2.112(2) 7_566
O4 Co2 1.968(3) 4_546
O5 Co1 2.178(3) 6_566
O9 Co1 2.101(3) 7_566
O10 C34 1.223(5) .
C34 C34 1.526(8) 5_676
C37 C36 1.40(3) .
C37 C36 1.40(3) 2_656
C37 C38 1.46(3) .
C39 C38 1.36(2) .
C39 C40 1.39(3) .
C39 H39A 0.9300 .
C35 N6 1.36(3) .
C35 C36 1.39(3) .
C35 H35A 0.9300 .
C38 C39 1.36(2) 2_656
N7 C40 1.34(3) .
N7 C40 1.34(3) 2_656
C36 H36A 0.9300 .
C40 H40A 0.9300 .
N6 C35 1.36(3) 2_656
