#------------------------------------------------------------------------------
#$Date: 2017-04-04 15:55:14 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345211.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_4345211
loop_
_publ_author_name
'Chen, Qiang'
'Ma, Yuguang'
'Song, Wei-Chao'
'Chang, Ze'
'Li, Jian-Rong'
'Zhang, Jun'
'Sun, Hong-Wei'
'Balbuena, Perla B.'
'Bu, Xian-He'
_publ_section_title
;
 Why Porous Materials Have Selective Adsorptions: A Rational Aspect from
 Electrodynamics.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2614
_journal_page_last               2620
_journal_paper_doi               10.1021/acs.inorgchem.6b02746
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C116 H64 Co2 N18 O17'
_chemical_formula_weight         2099.71
_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                 103.206(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.614(8)
_cell_length_b                   18.976(4)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    17450
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.6
_cell_volume                     10586(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44897
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9262
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+32.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                8654
_reflns_number_total             9358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02746_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345211.cif.
;
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4345211
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.901000(13) 0.35351(2) 0.95937(3) 0.01445(15) Uani 1 1 d . . .
O1 O 0.93209(7) 0.41033(12) 1.06067(14) 0.0216(5) Uani 1 1 d . . .
O2 O 0.94863(7) 0.29915(12) 1.05032(14) 0.0222(5) Uani 1 1 d . . .
O3 O 0.85624(7) 0.31929(12) 1.01908(13) 0.0180(5) Uani 1 1 d . . .
O4 O 0.81899(7) 0.40483(12) 1.05890(15) 0.0251(6) Uani 1 1 d . . .
N1 N 0.86058(8) 0.43039(14) 0.89754(16) 0.0163(6) Uani 1 1 d . . .
N2 N 0.82208(8) 0.52525(14) 0.86495(16) 0.0178(6) Uani 1 1 d . . .
N3 N 0.84992(9) 1.16669(14) 0.84810(17) 0.0186(6) Uani 1 1 d . . .
N4 N 0.88097(8) 1.26878(14) 0.88180(16) 0.0179(6) Uani 1 1 d . . .
N5 N 0.51179(9) 0.89904(15) 0.87649(19) 0.0258(7) Uani 1 1 d . . .
N6 N 0.44878(9) 0.88412(15) 0.90088(18) 0.0213(6) Uani 1 1 d . . .
C1 C 0.95101(10) 0.35538(18) 1.0891(2) 0.0195(7) Uani 1 1 d . . .
C2 C 0.97641(10) 0.35695(17) 1.1721(2) 0.0189(7) Uani 1 1 d . . .
C3 C 0.95553(11) 0.35821(17) 1.2334(2) 0.0197(7) Uani 1 1 d . . .
C4 C 0.91051(11) 0.36066(19) 1.2194(2) 0.0250(8) Uani 1 1 d . . .
H4 H 0.8941 0.3619 1.1673 0.030 Uiso 1 1 calc R . .
C5 C 0.89124(12) 0.3613(2) 1.2802(2) 0.0329(9) Uani 1 1 d . . .
H5 H 0.8614 0.3622 1.2702 0.040 Uiso 1 1 calc R . .
C6 C 0.91503(12) 0.3606(2) 1.3583(2) 0.0351(10) Uani 1 1 d . . .
H6 H 0.9010 0.3611 1.4001 0.042 Uiso 1 1 calc R . .
C7 C 1.04235(12) 0.3591(2) 1.1259(2) 0.0283(8) Uani 1 1 d . . .
H7 H 1.0268 0.3592 1.0731 0.034 Uiso 1 1 calc R . .
C8 C 1.02053(11) 0.35741(17) 1.1876(2) 0.0206(7) Uani 1 1 d . . .
C9 C 0.82310(10) 0.34531(17) 1.03328(19) 0.0167(7) Uani 1 1 d . . .
C10 C 0.78511(10) 0.29613(17) 1.01647(19) 0.0159(7) Uani 1 1 d . . .
C11 C 0.75689(10) 0.29829(17) 0.9437(2) 0.0175(7) Uani 1 1 d . . .
C12 C 0.76296(11) 0.34486(19) 0.8832(2) 0.0240(8) Uani 1 1 d . . .
H12 H 0.7864 0.3759 0.8933 0.029 Uiso 1 1 calc R . .
C13 C 0.73626(13) 0.3458(2) 0.8124(2) 0.0326(9) Uani 1 1 d . . .
H13 H 0.7414 0.3766 0.7730 0.039 Uiso 1 1 calc R . .
C14 C 0.70044(13) 0.3008(2) 0.7961(2) 0.0326(9) Uani 1 1 d . . .
H14 H 0.6817 0.3019 0.7460 0.039 Uiso 1 1 calc R . .
C15 C 0.80705(11) 0.2434(2) 1.1485(2) 0.0246(8) Uani 1 1 d . . .
H15 H 0.8315 0.2721 1.1597 0.030 Uiso 1 1 calc R . .
C16 C 0.77889(10) 0.24788(17) 1.0731(2) 0.0181(7) Uani 1 1 d . . .
C17 C 0.84434(11) 0.43013(18) 0.8181(2) 0.0215(7) Uani 1 1 d . . .
H17 H 0.8491 0.3944 0.7831 0.026 Uiso 1 1 calc R . .
C18 C 0.82068(11) 0.48817(18) 0.7973(2) 0.0238(8) Uani 1 1 d . . .
H18 H 0.8060 0.5009 0.7460 0.029 Uiso 1 1 calc R . .
C19 C 0.84666(10) 0.48842(16) 0.92368(19) 0.0155(7) Uani 1 1 d . . .
H19 H 0.8531 0.5026 0.9770 0.019 Uiso 1 1 calc R . .
C20 C 0.80275(10) 0.59226(17) 0.8698(2) 0.0179(7) Uani 1 1 d . . .
C21 C 0.76665(11) 0.61034(19) 0.8137(2) 0.0254(8) Uani 1 1 d . . .
H21 H 0.7543 0.5779 0.7739 0.031 Uiso 1 1 calc R . .
C22 C 0.74925(11) 0.67631(18) 0.8171(2) 0.0252(8) Uani 1 1 d . . .
H22 H 0.7248 0.6891 0.7787 0.030 Uiso 1 1 calc R . .
C23 C 0.76644(10) 0.72418(17) 0.8749(2) 0.0181(7) Uani 1 1 d . . .
C24 C 0.80239(10) 0.70497(17) 0.93067(19) 0.0186(7) Uani 1 1 d . . .
H24 H 0.8146 0.7371 0.9709 0.022 Uiso 1 1 calc R . .
C25 C 0.82037(10) 0.63925(17) 0.92767(19) 0.0177(7) Uani 1 1 d . . .
H25 H 0.8450 0.6266 0.9657 0.021 Uiso 1 1 calc R . .
C26 C 0.74733(10) 0.79486(17) 0.87760(19) 0.0176(7) Uani 1 1 d . . .
C27 C 0.70432(10) 0.80153(17) 0.87264(19) 0.0182(7) Uani 1 1 d . . .
H27 H 0.6871 0.7606 0.8662 0.022 Uiso 1 1 calc R . .
C28 C 0.68621(10) 0.86750(17) 0.87694(19) 0.0160(7) Uani 1 1 d . . .
C29 C 0.71191(10) 0.92673(17) 0.88271(19) 0.0167(7) Uani 1 1 d . . .
H29 H 0.7001 0.9719 0.8867 0.020 Uiso 1 1 calc R . .
C30 C 0.75463(10) 0.92158(17) 0.88285(19) 0.0165(7) Uani 1 1 d . . .
C31 C 0.77224(10) 0.85462(17) 0.8837(2) 0.0177(7) Uani 1 1 d . . .
H31 H 0.8017 0.8499 0.8885 0.021 Uiso 1 1 calc R . .
C32 C 0.77979(10) 0.98527(17) 0.87561(19) 0.0176(7) Uani 1 1 d . . .
C33 C 0.81448(10) 0.98133(18) 0.8412(2) 0.0199(7) Uani 1 1 d . . .
H33 H 0.8223 0.9368 0.8243 0.024 Uiso 1 1 calc R . .
C34 C 0.83774(11) 1.04055(18) 0.8310(2) 0.0215(7) Uani 1 1 d . . .
H34 H 0.8613 1.0366 0.8080 0.026 Uiso 1 1 calc R . .
C35 C 0.82597(10) 1.10529(18) 0.8550(2) 0.0186(7) Uani 1 1 d . . .
C36 C 0.79136(11) 1.11104(18) 0.8880(2) 0.0221(8) Uani 1 1 d . . .
H36 H 0.7832 1.1559 0.9033 0.026 Uiso 1 1 calc R . .
C37 C 0.76867(11) 1.05166(18) 0.8986(2) 0.0210(7) Uani 1 1 d . . .
H37 H 0.7452 1.0561 0.9220 0.025 Uiso 1 1 calc R . .
C38 C 0.87354(12) 1.18165(19) 0.7938(2) 0.0256(8) Uani 1 1 d . . .
H38 H 0.8762 1.1535 0.7504 0.031 Uiso 1 1 calc R . .
C39 C 0.89203(11) 1.24429(19) 0.8152(2) 0.0238(8) Uani 1 1 d . . .
H39 H 0.9101 1.2682 0.7883 0.029 Uiso 1 1 calc R . .
C40 C 0.85567(11) 1.22081(18) 0.8991(2) 0.0214(7) Uani 1 1 d . . .
H40 H 0.8429 1.2238 0.9425 0.026 Uiso 1 1 calc R . .
C41 C 0.64051(10) 0.87463(17) 0.87468(19) 0.0161(7) Uani 1 1 d . . .
C42 C 0.62034(11) 0.93933(18) 0.8622(2) 0.0213(7) Uani 1 1 d . . .
H42 H 0.6360 0.9795 0.8532 0.026 Uiso 1 1 calc R . .
C43 C 0.57842(10) 0.94719(18) 0.8623(2) 0.0220(8) Uani 1 1 d . . .
H43 H 0.5656 0.9923 0.8536 0.026 Uiso 1 1 calc R . .
C44 C 0.55502(10) 0.88938(18) 0.8751(2) 0.0208(7) Uani 1 1 d . . .
C45 C 0.57401(11) 0.82395(18) 0.8873(2) 0.0232(8) Uani 1 1 d . . .
H45 H 0.5581 0.7839 0.8957 0.028 Uiso 1 1 calc R . .
C46 C 0.61604(11) 0.81680(18) 0.8873(2) 0.0207(7) Uani 1 1 d . . .
H46 H 0.6288 0.7716 0.8960 0.025 Uiso 1 1 calc R . .
C47 C 0.48853(14) 0.9584(3) 0.8511(4) 0.071(2) Uani 1 1 d . . .
H47 H 0.4976 0.9988 0.8275 0.085 Uiso 1 1 calc R . .
C48 C 0.45041(14) 0.9481(2) 0.8660(4) 0.0566(16) Uani 1 1 d . . .
H48 H 0.4277 0.9807 0.8541 0.068 Uiso 1 1 calc R . .
C49 C 0.48629(10) 0.85586(17) 0.9051(2) 0.0187(7) Uani 1 1 d . . .
H49 H 0.4943 0.8104 0.9259 0.022 Uiso 1 1 calc R . .
O5 O 0.84077(11) 0.15686(17) 0.5620(2) 0.0525(9) Uani 1 1 d . . .
N7 N 0.82648(17) 0.0436(2) 0.5836(3) 0.0634(13) Uani 1 1 d . . .
C50 C 0.81612(17) 0.1100(2) 0.5695(3) 0.0460(12) Uani 1 1 d . A .
C51 C 0.8703(6) 0.0262(8) 0.6131(10) 0.084(5) Uani 0.50 1 d P A 1
C51' C 0.8673(5) 0.0147(8) 0.5623(11) 0.084(4) Uani 0.50 1 d P A 2
C52 C 0.7959(3) -0.0084(3) 0.5963(4) 0.096(3) Uani 1 1 d . A .
O6 O 0.5335(3) 0.5584(5) 0.3167(6) 0.094(3) Uani 0.50 1 d P B 1
O6' O 0.5017(3) 0.5185(6) 0.4224(6) 0.094(3) Uani 0.50 1 d P B 2
N8 N 0.55737(19) 0.6035(3) 0.4343(3) 0.0801(16) Uani 1 1 d . B .
C53 C 0.5296(3) 0.5615(4) 0.3887(5) 0.100(3) Uani 1 1 d . . .
C54 C 0.5614(2) 0.6087(4) 0.5173(4) 0.083(2) Uani 1 1 d . . .
C55 C 0.5875(3) 0.6481(4) 0.4010(5) 0.108(3) Uani 1 1 d . . .
O7 O 0.47370(12) 0.7047(2) 0.5271(2) 0.0646(11) Uani 1 1 d . . .
N9 N 0.43967(15) 0.6713(3) 0.4046(3) 0.0709(14) Uani 1 1 d . . .
C56 C 0.47163(15) 0.6996(3) 0.4561(3) 0.0502(12) Uani 1 1 d . . .
C57 C 0.4397(3) 0.6704(4) 0.3209(4) 0.101(3) Uani 1 1 d . . .
C58 C 0.4028(3) 0.6478(7) 0.4265(6) 0.156(5) Uani 1 1 d . . .
O8 O 0.9375(3) 0.0285(5) 0.7931(5) 0.068(3) Uani 0.50 1 d PU C 1
O8' O 0.9221(5) 0.0261(8) 0.7510(10) 0.049(4) Uani 0.25 1 d PU D 2
O9 O 0.4746(3) 0.6130(7) 0.7494(7) 0.128(4) Uani 0.50 1 d PU . 3
O9' O 0.4557(6) 0.6262(10) 0.6727(10) 0.081(5) Uani 0.25 1 d PU E 4
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
O3 Co1 N1 92.74(10) . .
O3 Co1 N4 86.48(10) . 1_545
N1 Co1 N4 97.48(11) . 1_545
O3 Co1 O1 89.52(9) . .
N1 Co1 O1 101.76(10) . .
N4 Co1 O1 160.51(10) 1_545 .
O3 Co1 N6 177.07(10) . 3_545
N1 Co1 N6 90.17(11) . 3_545
N4 Co1 N6 92.80(11) 1_545 3_545
O1 Co1 N6 90.23(11) . 3_545
O3 Co1 O2 87.03(9) . .
N1 Co1 O2 162.46(10) . .
N4 Co1 O2 100.00(10) 1_545 .
O1 Co1 O2 60.71(9) . .
N6 Co1 O2 90.30(10) 3_545 .
O3 Co1 C1 86.05(10) . .
N1 Co1 C1 132.05(11) . .
N4 Co1 C1 130.16(11) 1_545 .
O1 Co1 C1 30.40(10) . .
N6 Co1 C1 92.26(11) 3_545 .
O2 Co1 C1 30.42(10) . .
C1 O1 Co1 90.5(2) . .
C1 O2 Co1 86.7(2) . .
C9 O3 Co1 134.9(2) . .
C19 N1 C17 105.9(3) . .
C19 N1 Co1 129.0(2) . .
C17 N1 Co1 125.1(2) . .
C19 N2 C18 107.1(3) . .
C19 N2 C20 127.4(3) . .
C18 N2 C20 125.4(3) . .
C40 N3 C38 106.7(3) . .
C40 N3 C35 124.2(3) . .
C38 N3 C35 129.0(3) . .
C40 N4 C39 105.3(3) . .
C40 N4 Co1 119.8(2) . 1_565
C39 N4 Co1 134.5(2) . 1_565
C49 N5 C47 106.2(3) . .
C49 N5 C44 128.8(3) . .
C47 N5 C44 125.0(3) . .
C49 N6 C48 104.8(3) . .
C49 N6 Co1 129.1(2) . 3_455
C48 N6 Co1 124.4(3) . 3_455
O1 C1 O2 121.6(3) . .
O1 C1 C2 118.8(3) . .
O2 C1 C2 119.6(3) . .
O1 C1 Co1 59.08(17) . .
O2 C1 Co1 62.89(18) . .
C2 C1 Co1 172.6(2) . .
C3 C2 C8 120.6(3) . .
C3 C2 C1 119.3(3) . .
C8 C2 C1 120.1(3) . .
C2 C3 C8 119.6(3) . 2_757
C2 C3 C4 121.9(3) . .
C8 C3 C4 118.6(3) 2_757 .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.9(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 120.7(4) 2_757 .
C7 C6 H6 119.7 2_757 .
C5 C6 H6 119.7 . .
C6 C7 C8 120.7(4) 2_757 .
C6 C7 H7 119.6 2_757 .
C8 C7 H7 119.6 . .
C2 C8 C7 121.4(3) . .
C2 C8 C3 119.8(3) . 2_757
C7 C8 C3 118.8(3) . 2_757
O4 C9 O3 126.8(3) . .
O4 C9 C10 118.6(3) . .
O3 C9 C10 114.6(3) . .
C11 C10 C16 119.9(3) . .
C11 C10 C9 119.8(3) . .
C16 C10 C9 120.4(3) . .
C10 C11 C12 121.6(3) . .
C10 C11 C16 120.4(3) . 7_657
C12 C11 C16 117.9(3) . 7_657
C13 C12 C11 121.7(3) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.2(4) 7_657 .
C15 C14 H14 119.9 7_657 .
C13 C14 H14 119.9 . .
C14 C15 C16 121.4(3) 7_657 .
C14 C15 H15 119.3 7_657 .
C16 C15 H15 119.3 . .
C10 C16 C15 122.0(3) . .
C10 C16 C11 119.7(3) . 7_657
C15 C16 C11 118.3(3) . 7_657
C18 C17 N1 109.7(3) . .
C18 C17 H17 125.2 . .
N1 C17 H17 125.2 . .
C17 C18 N2 106.3(3) . .
C17 C18 H18 126.9 . .
N2 C18 H18 126.9 . .
N1 C19 N2 111.1(3) . .
N1 C19 H19 124.5 . .
N2 C19 H19 124.5 . .
C25 C20 C21 120.4(3) . .
C25 C20 N2 120.4(3) . .
C21 C20 N2 119.2(3) . .
C22 C21 C20 118.8(3) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C21 C22 C23 121.7(3) . .
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C22 C23 C24 118.7(3) . .
C22 C23 C26 121.0(3) . .
C24 C23 C26 120.4(3) . .
C25 C24 C23 120.3(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C20 C25 C24 120.2(3) . .
C20 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C31 C26 C27 119.7(3) . .
C31 C26 C23 119.9(3) . .
C27 C26 C23 120.3(3) . .
C26 C27 C28 120.8(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 118.3(3) . .
C29 C28 C41 120.7(3) . .
C27 C28 C41 121.0(3) . .
C28 C29 C30 121.8(3) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C31 C30 C29 118.2(3) . .
C31 C30 C32 120.6(3) . .
C29 C30 C32 121.0(3) . .
C26 C31 C30 120.9(3) . .
C26 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C37 C32 C33 117.5(3) . .
C37 C32 C30 121.7(3) . .
C33 C32 C30 120.7(3) . .
C34 C33 C32 122.0(3) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
C35 C34 C33 118.8(3) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 120.5(3) . .
C34 C35 N3 120.4(3) . .
C36 C35 N3 119.1(3) . .
C37 C36 C35 120.3(3) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C32 120.9(3) . .
C36 C37 H37 119.6 . .
C32 C37 H37 119.6 . .
C39 C38 N3 105.8(3) . .
C39 C38 H38 127.1 . .
N3 C38 H38 127.1 . .
C38 C39 N4 110.3(3) . .
C38 C39 H39 124.9 . .
N4 C39 H39 124.9 . .
N4 C40 N3 111.9(3) . .
N4 C40 H40 124.0 . .
N3 C40 H40 124.0 . .
C42 C41 C46 116.8(3) . .
C42 C41 C28 121.4(3) . .
C46 C41 C28 121.8(3) . .
C43 C42 C41 122.1(3) . .
C43 C42 H42 119.0 . .
C41 C42 H42 119.0 . .
C42 C43 C44 120.0(3) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 119.5(3) . .
C45 C44 N5 121.5(3) . .
C43 C44 N5 119.0(3) . .
C46 C45 C44 119.9(3) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C41 121.6(3) . .
C45 C46 H46 119.2 . .
C41 C46 H46 119.2 . .
C48 C47 N5 106.5(4) . .
C48 C47 H47 126.7 . .
N5 C47 H47 126.7 . .
C47 C48 N6 110.5(4) . .
C47 C48 H48 124.8 . .
N6 C48 H48 124.8 . .
N6 C49 N5 112.0(3) . .
N6 C49 H49 124.0 . .
N5 C49 H49 124.0 . .
C50 N7 C51 118.6(8) . .
C50 N7 C52 121.6(6) . .
C51 N7 C52 116.5(9) . .
C50 N7 C51' 119.3(7) . .
C51 N7 C51' 34.6(7) . .
C52 N7 C51' 116.7(7) . .
O5 C50 N7 124.7(5) . .
C53 N8 C54 123.0(8) . .
C53 N8 C55 121.1(7) . .
C54 N8 C55 115.9(6) . .
O6 C53 N8 114.0(10) . .
O6 C53 O6' 125.8(9) . .
N8 C53 O6' 119.8(8) . .
C56 N9 C58 121.8(6) . .
C56 N9 C57 120.4(6) . .
C58 N9 C57 117.5(6) . .
O7 C56 N9 124.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.087(2) .
Co1 N1 2.095(3) .
Co1 N4 2.112(3) 1_545
Co1 O1 2.129(2) .
Co1 N6 2.134(3) 3_545
Co1 O2 2.213(2) .
Co1 C1 2.482(4) .
O1 C1 1.256(4) .
O2 C1 1.259(4) .
O3 C9 1.264(4) .
O4 C9 1.234(4) .
N1 C19 1.313(4) .
N1 C17 1.376(4) .
N2 C19 1.348(4) .
N2 C18 1.374(4) .
N2 C20 1.430(4) .
N3 C40 1.348(4) .
N3 C38 1.386(5) .
N3 C35 1.424(4) .
N4 C40 1.310(4) .
N4 C39 1.382(5) .
N4 Co1 2.112(3) 1_565
N5 C49 1.344(4) .
N5 C47 1.375(5) .
N5 C44 1.428(4) .
N6 C49 1.322(4) .
N6 C48 1.366(5) .
N6 Co1 2.134(3) 3_455
C1 C2 1.504(5) .
C2 C3 1.400(5) .
C2 C8 1.402(5) .
C3 C8 1.429(5) 2_757
C3 C4 1.433(5) .
C4 C5 1.358(6) .
C4 H4 0.9500 .
C5 C6 1.413(6) .
C5 H5 0.9500 .
C6 C7 1.354(5) 2_757
C6 H6 0.9500 .
C7 C6 1.354(5) 2_757
C7 C8 1.427(5) .
C7 H7 0.9500 .
C8 C3 1.429(5) 2_757
C9 C10 1.525(4) .
C10 C11 1.395(5) .
C10 C16 1.401(5) .
C11 C12 1.430(5) .
C11 C16 1.435(5) 7_657
C12 C13 1.347(5) .
C12 H12 0.9500 .
C13 C14 1.422(5) .
C13 H13 0.9500 .
C14 C15 1.350(5) 7_657
C14 H14 0.9500 .
C15 C14 1.350(5) 7_657
C15 C16 1.431(5) .
C15 H15 0.9500 .
C16 C11 1.435(5) 7_657
C17 C18 1.346(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C25 1.375(5) .
C20 C21 1.395(5) .
C21 C22 1.381(5) .
C21 H21 0.9500 .
C22 C23 1.383(5) .
C22 H22 0.9500 .
C23 C24 1.394(5) .
C23 C26 1.484(4) .
C24 C25 1.384(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.385(5) .
C26 C27 1.391(5) .
C27 C28 1.393(5) .
C27 H27 0.9500 .
C28 C29 1.392(5) .
C28 C41 1.488(4) .
C29 C30 1.396(5) .
C29 H29 0.9500 .
C30 C31 1.393(4) .
C30 C32 1.482(4) .
C31 H31 0.9500 .
C32 C37 1.396(5) .
C32 C33 1.402(5) .
C33 C34 1.390(5) .
C33 H33 0.9500 .
C34 C35 1.382(5) .
C34 H34 0.9500 .
C35 C36 1.385(5) .
C36 C37 1.384(5) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.347(5) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.386(5) .
C41 C46 1.404(5) .
C42 C43 1.376(5) .
C42 H42 0.9500 .
C43 C44 1.384(5) .
C43 H43 0.9500 .
C44 C45 1.382(5) .
C45 C46 1.377(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.343(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H49 0.9500 .
O5 C50 1.225(6) .
N7 C50 1.314(6) .
N7 C51 1.443(17) .
N7 C52 1.457(8) .
N7 C51' 1.564(16) .
O6 C53 1.301(12) .
O6' C53 1.448(13) .
N8 C53 1.329(9) .
N8 C54 1.439(8) .
N8 C55 1.512(10) .
O7 C56 1.238(6) .
N9 C56 1.327(7) .
N9 C58 1.417(9) .
N9 C57 1.471(9) .
O9 O9 1.65(2) 2_656
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_4
O3 Co1 O1 C1 83.0(2) . .
N1 Co1 O1 C1 175.70(19) . .
N4 Co1 O1 C1 5.0(4) 1_545 .
N6 Co1 O1 C1 -94.1(2) 3_545 .
O2 Co1 O1 C1 -3.86(18) . .
O3 Co1 O2 C1 -87.3(2) . .
N1 Co1 O2 C1 2.4(4) . .
N4 Co1 O2 C1 -173.15(19) 1_545 .
O1 Co1 O2 C1 3.86(18) . .
N6 Co1 O2 C1 94.0(2) 3_545 .
N1 Co1 O3 C9 -19.2(3) . .
N4 Co1 O3 C9 -116.5(3) 1_545 .
O1 Co1 O3 C9 82.6(3) . .
N6 Co1 O3 C9 167.7(19) 3_545 .
O2 Co1 O3 C9 143.3(3) . .
C1 Co1 O3 C9 112.8(3) . .
O3 Co1 N1 C19 68.7(3) . .
N4 Co1 N1 C19 155.5(3) 1_545 .
O1 Co1 N1 C19 -21.4(3) . .
N6 Co1 N1 C19 -111.7(3) 3_545 .
O2 Co1 N1 C19 -20.1(5) . .
C1 Co1 N1 C19 -18.5(3) . .
O3 Co1 N1 C17 -113.8(3) . .
N4 Co1 N1 C17 -27.0(3) 1_545 .
O1 Co1 N1 C17 156.1(3) . .
N6 Co1 N1 C17 65.8(3) 3_545 .
O2 Co1 N1 C17 157.4(3) . .
C1 Co1 N1 C17 159.0(2) . .
Co1 O1 C1 O2 7.0(3) . .
Co1 O1 C1 C2 -171.9(3) . .
Co1 O2 C1 O1 -6.7(3) . .
Co1 O2 C1 C2 172.1(3) . .
O3 Co1 C1 O1 -95.80(19) . .
N1 Co1 C1 O1 -5.7(3) . .
N4 Co1 C1 O1 -177.82(17) 1_545 .
N6 Co1 C1 O1 86.6(2) 3_545 .
O2 Co1 C1 O1 173.3(3) . .
O3 Co1 C1 O2 90.86(19) . .
N1 Co1 C1 O2 -179.01(17) . .
N4 Co1 C1 O2 8.8(2) 1_545 .
O1 Co1 C1 O2 -173.3(3) . .
N6 Co1 C1 O2 -86.7(2) 3_545 .
O3 Co1 C1 C2 -20.8(18) . .
N1 Co1 C1 C2 69.3(19) . .
N4 Co1 C1 C2 -102.8(18) 1_545 .
O1 Co1 C1 C2 75.0(18) . .
N6 Co1 C1 C2 161.6(18) 3_545 .
O2 Co1 C1 C2 -111.7(19) . .
O1 C1 C2 C3 72.9(4) . .
O2 C1 C2 C3 -106.0(4) . .
Co1 C1 C2 C3 2(2) . .
O1 C1 C2 C8 -106.9(4) . .
O2 C1 C2 C8 74.3(4) . .
Co1 C1 C2 C8 -177.8(17) . .
C8 C2 C3 C8 -2.2(4) . 2_757
C1 C2 C3 C8 178.0(3) . 2_757
C8 C2 C3 C4 177.4(3) . .
C1 C2 C3 C4 -2.3(5) . .
C2 C3 C4 C5 179.5(4) . .
C8 C3 C4 C5 -0.8(5) 2_757 .
C3 C4 C5 C6 0.9(6) . .
C4 C5 C6 C7 -0.1(7) . 2_757
C3 C2 C8 C7 -177.4(3) . .
C1 C2 C8 C7 2.4(5) . .
C3 C2 C8 C3 0.8(4) . 2_757
C1 C2 C8 C3 -179.4(3) . 2_757
C6 C7 C8 C2 179.0(4) 2_757 .
C6 C7 C8 C3 0.8(6) 2_757 2_757
Co1 O3 C9 O4 -48.4(5) . .
Co1 O3 C9 C10 131.9(3) . .
O4 C9 C10 C11 87.4(4) . .
O3 C9 C10 C11 -92.8(4) . .
O4 C9 C10 C16 -93.9(4) . .
O3 C9 C10 C16 85.9(4) . .
C16 C10 C11 C12 -177.6(3) . .
C9 C10 C11 C12 1.1(5) . .
C16 C10 C11 C16 1.0(5) . 7_657
C9 C10 C11 C16 179.7(3) . 7_657
C10 C11 C12 C13 178.4(4) . .
C16 C11 C12 C13 -0.2(5) 7_657 .
C11 C12 C13 C14 1.2(6) . .
C12 C13 C14 C15 -0.2(7) . 7_657
C11 C10 C16 C15 179.7(3) . .
C9 C10 C16 C15 1.0(5) . .
C11 C10 C16 C11 -1.0(5) . 7_657
C9 C10 C16 C11 -179.7(3) . 7_657
C14 C15 C16 C10 176.6(4) 7_657 .
C14 C15 C16 C11 -2.8(5) 7_657 7_657
C19 N1 C17 C18 -0.1(4) . .
Co1 N1 C17 C18 -178.1(2) . .
N1 C17 C18 N2 -0.2(4) . .
C19 N2 C18 C17 0.4(4) . .
C20 N2 C18 C17 177.1(3) . .
C17 N1 C19 N2 0.3(4) . .
Co1 N1 C19 N2 178.2(2) . .
C18 N2 C19 N1 -0.4(4) . .
C20 N2 C19 N1 -177.1(3) . .
C19 N2 C20 C25 26.8(5) . .
C18 N2 C20 C25 -149.3(3) . .
C19 N2 C20 C21 -155.4(3) . .
C18 N2 C20 C21 28.5(5) . .
C25 C20 C21 C22 0.5(5) . .
N2 C20 C21 C22 -177.3(3) . .
C20 C21 C22 C23 -0.7(6) . .
C21 C22 C23 C24 0.4(5) . .
C21 C22 C23 C26 180.0(3) . .
C22 C23 C24 C25 0.2(5) . .
C26 C23 C24 C25 -179.5(3) . .
C21 C20 C25 C24 0.0(5) . .
N2 C20 C25 C24 177.8(3) . .
C23 C24 C25 C20 -0.3(5) . .
C22 C23 C26 C31 -129.3(4) . .
C24 C23 C26 C31 50.3(5) . .
C22 C23 C26 C27 49.6(5) . .
C24 C23 C26 C27 -130.8(3) . .
C31 C26 C27 C28 -2.7(5) . .
C23 C26 C27 C28 178.5(3) . .
C26 C27 C28 C29 2.9(5) . .
C26 C27 C28 C41 -177.7(3) . .
C27 C28 C29 C30 1.2(5) . .
C41 C28 C29 C30 -178.3(3) . .
C28 C29 C30 C31 -5.4(5) . .
C28 C29 C30 C32 169.6(3) . .
C27 C26 C31 C30 -1.7(5) . .
C23 C26 C31 C30 177.1(3) . .
C29 C30 C31 C26 5.6(5) . .
C32 C30 C31 C26 -169.4(3) . .
C31 C30 C32 C37 -159.5(3) . .
C29 C30 C32 C37 25.6(5) . .
C31 C30 C32 C33 24.0(5) . .
C29 C30 C32 C33 -150.9(3) . .
C37 C32 C33 C34 1.0(5) . .
C30 C32 C33 C34 177.6(3) . .
C32 C33 C34 C35 -0.6(5) . .
C33 C34 C35 C36 -0.6(5) . .
C33 C34 C35 N3 177.8(3) . .
C40 N3 C35 C34 -145.8(3) . .
C38 N3 C35 C34 29.6(5) . .
C40 N3 C35 C36 32.6(5) . .
C38 N3 C35 C36 -152.0(4) . .
C34 C35 C36 C37 1.3(5) . .
N3 C35 C36 C37 -177.1(3) . .
C35 C36 C37 C32 -0.9(5) . .
C33 C32 C37 C36 -0.3(5) . .
C30 C32 C37 C36 -176.8(3) . .
C40 N3 C38 C39 -0.3(4) . .
C35 N3 C38 C39 -176.4(3) . .
N3 C38 C39 N4 0.5(4) . .
C40 N4 C39 C38 -0.5(4) . .
Co1 N4 C39 C38 171.3(3) 1_565 .
C39 N4 C40 N3 0.4(4) . .
Co1 N4 C40 N3 -173.0(2) 1_565 .
C38 N3 C40 N4 -0.1(4) . .
C35 N3 C40 N4 176.3(3) . .
C29 C28 C41 C42 13.4(5) . .
C27 C28 C41 C42 -166.1(3) . .
C29 C28 C41 C46 -164.8(3) . .
C27 C28 C41 C46 15.8(5) . .
C46 C41 C42 C43 0.3(5) . .
C28 C41 C42 C43 -178.0(3) . .
C41 C42 C43 C44 -0.1(6) . .
C42 C43 C44 C45 -0.3(6) . .
C42 C43 C44 N5 178.8(3) . .
C49 N5 C44 C45 16.1(6) . .
C47 N5 C44 C45 -167.3(5) . .
C49 N5 C44 C43 -162.9(4) . .
C47 N5 C44 C43 13.6(6) . .
C43 C44 C45 C46 0.5(5) . .
N5 C44 C45 C46 -178.5(3) . .
C44 C45 C46 C41 -0.3(5) . .
C42 C41 C46 C45 -0.1(5) . .
C28 C41 C46 C45 178.2(3) . .
C49 N5 C47 C48 0.3(7) . .
C44 N5 C47 C48 -176.8(5) . .
N5 C47 C48 N6 0.5(7) . .
C49 N6 C48 C47 -1.2(6) . .
Co1 N6 C48 C47 165.2(4) 3_455 .
C48 N6 C49 N5 1.4(5) . .
Co1 N6 C49 N5 -164.0(2) 3_455 .
C47 N5 C49 N6 -1.1(5) . .
C44 N5 C49 N6 175.9(3) . .
C51 N7 C50 O5 17.7(10) . .
C52 N7 C50 O5 176.4(5) . .
C51' N7 C50 O5 -22.1(11) . .
C54 N8 C53 O6 -173.4(7) . .
C55 N8 C53 O6 5.5(10) . .
C54 N8 C53 O6' 0.1(11) . .
C55 N8 C53 O6' 178.9(7) . .
C58 N9 C56 O7 4.3(11) . .
C57 N9 C56 O7 177.5(6) . .
