#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014838.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_7014838
loop_
_publ_author_name
'Constable, Edwin C.'
'Harris, Kate'
'Housecroft, Catherine E.'
'Neuburger, Markus'
_publ_section_title
;
 When is a metallopolymer not a metallopolymer? When it is a
 metallomacrocycle.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1524
_journal_page_last               1534
_journal_paper_doi               10.1039/c0dt01216e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C108 H96 Co3 N18 O12, 2(C2 H3 N), 9(F6 P), 3.5(H2 O)
;
_chemical_formula_sum            'C112 H109 Co3 F54 N20 O15.5 P9'
_chemical_formula_weight         3464.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-08-24
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                114.3039(15)
_cell_angle_beta                 107.0917(15)
_cell_angle_gamma                94.3568(13)
_cell_formula_units_Z            2
_cell_length_a                   19.4562(5)
_cell_length_b                   21.1099(6)
_cell_length_c                   23.1829(5)
_cell_measurement_reflns_used    27255
_cell_measurement_temperature    173
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     8079.8(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53869
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         1.032
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0818
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2137
_refine_ls_number_reflns         17780
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.0063022
_refine_ls_shift/su_mean         0.0000715
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
3.27 4.70 3.41 1.64 0.716
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2307
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1277
_reflns_limit_h_max              21
_reflns_limit_h_min              -23
_reflns_limit_k_max              22
_reflns_limit_k_min              -25
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11583
_reflns_number_total             28513
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1354
_oxford_refine_ls_scale          0.1851(4)
_oxford_reflns_number_all        28173
_oxford_reflns_threshold_expression_ref I>0.5\s(I)
_oxford_structure_analysis_title '9181220 kh131_173k'
_cod_data_source_file            C0DT01216E.TXT
_cod_data_source_block           KH131
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C112 H109 Co3 F54 N20 O15.50 P9'
_cod_database_code               7014838
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.64199(6) 0.15739(5) 0.23690(5) 0.0578 1.0000 Uani . . . . . .
Co2 Co 0.78943(8) 0.67863(6) 0.25363(7) 0.0919 1.0000 Uani . . . . . .
Co3 Co 0.80161(7) 0.68236(7) 0.78181(7) 0.0901 1.0000 Uani . . . . . .
N1 N 0.7363(3) 0.2218(3) 0.3044(3) 0.0642 1.0000 Uani . . . . . .
N2 N 0.6298(4) 0.1533(3) 0.3128(3) 0.0599 1.0000 Uani . . . . . .
N3 N 0.5433(3) 0.0936(3) 0.1908(3) 0.0567 1.0000 Uani . . . . . .
N4 N 0.6909(3) 0.0776(3) 0.2131(3) 0.0613 1.0000 Uani . . . . . .
N5 N 0.6580(4) 0.1611(3) 0.1624(3) 0.0640 1.0000 Uani . . . . . .
N6 N 0.5983(4) 0.2386(3) 0.2400(3) 0.0633 1.0000 Uani . . . . . .
N7 N 0.8441(5) 0.6214(4) 0.2899(5) 0.1110 1.0000 Uani . . . . . .
N8 N 0.7514(4) 0.5905(4) 0.1751(4) 0.0819 1.0000 Uani . . . . . .
N9 N 0.7231(4) 0.7105(3) 0.1953(4) 0.0808 1.0000 Uani . . . . . .
N10 N 0.7174(4) 0.6720(4) 0.2943(4) 0.0903 1.0000 Uani . . . . . .
N11 N 0.8275(7) 0.7678(5) 0.3316(5) 0.1099 1.0000 Uani . . . . . .
N12 N 0.8752(5) 0.7105(5) 0.2342(6) 0.1000 1.0000 Uani . . . . . .
N13 N 0.8833(4) 0.7100(4) 0.8685(4) 0.0887 1.0000 Uani . . . . . .
N14 N 0.8452(4) 0.7709(4) 0.7921(5) 0.0917 1.0000 Uani . . . . . .
N15 N 0.7328(5) 0.6796(5) 0.7000(5) 0.1095 1.0000 Uani . . . . . .
N16 N 0.7351(4) 0.7150(4) 0.8306(5) 0.0926 1.0000 Uani . . . . . .
N17 N 0.7595(4) 0.5950(4) 0.7730(4) 0.0906 1.0000 Uani . . . . . .
N18 N 0.8544(4) 0.6244(5) 0.7276(4) 0.1059 1.0000 Uani . . . . . .
C1 C 0.7861(5) 0.2574(4) 0.2939(4) 0.0813 1.0000 Uani . . . . . .
C2 C 0.8502(7) 0.3006(6) 0.3458(6) 0.1122 1.0000 Uani . . . . . .
C3 C 0.8625(7) 0.3063(6) 0.4078(6) 0.1203 1.0000 Uani . . . . . .
C4 C 0.8106(6) 0.2716(6) 0.4215(5) 0.1033 1.0000 Uani . . . . . .
C5 C 0.7465(5) 0.2290(4) 0.3676(4) 0.0743 1.0000 Uani . . . . . .
C6 C 0.6860(5) 0.1880(4) 0.3731(4) 0.0640 1.0000 Uani . . . . . .
C7 C 0.6811(5) 0.1803(4) 0.4267(4) 0.0739 1.0000 Uani . . . . . .
C8 C 0.6177(6) 0.1368(5) 0.4183(4) 0.0753 1.0000 Uani . . . . . .
C9 C 0.5601(5) 0.1020(5) 0.3560(5) 0.0784 1.0000 Uani . . . . . .
C10 C 0.5680(4) 0.1117(4) 0.3041(4) 0.0623 1.0000 Uani . . . . . .
C11 C 0.5159(4) 0.0794(4) 0.2336(4) 0.0652 1.0000 Uani . . . . . .
C12 C 0.4460(5) 0.0382(5) 0.2098(5) 0.0830 1.0000 Uani . . . . . .
C13 C 0.4038(5) 0.0129(5) 0.1428(5) 0.0856 1.0000 Uani . . . . . .
C14 C 0.4307(5) 0.0287(4) 0.1010(4) 0.0728 1.0000 Uani . . . . . .
C15 C 0.5017(4) 0.0691(4) 0.1269(4) 0.0603 1.0000 Uani . . . . . .
C16 C 0.7057(4) 0.0381(4) 0.2456(4) 0.0634 1.0000 Uani . . . . . .
C17 C 0.7441(5) -0.0154(5) 0.2254(5) 0.0770 1.0000 Uani . . . . . .
C18 C 0.7661(5) -0.0280(5) 0.1727(5) 0.0821 1.0000 Uani . . . . . .
C19 C 0.7505(5) 0.0129(5) 0.1383(4) 0.0739 1.0000 Uani . . . . . .
C20 C 0.7125(4) 0.0657(4) 0.1604(4) 0.0657 1.0000 Uani . . . . . .
C21 C 0.6930(4) 0.1140(4) 0.1292(4) 0.0625 1.0000 Uani . . . . . .
C22 C 0.7071(5) 0.1154(5) 0.0763(4) 0.0714 1.0000 Uani . . . . . .
C23 C 0.6872(5) 0.1671(5) 0.0585(4) 0.0785 1.0000 Uani . . . . . .
C24 C 0.6516(5) 0.2185(4) 0.0934(4) 0.0737 1.0000 Uani . . . . . .
C25 C 0.6374(4) 0.2135(4) 0.1466(4) 0.0619 1.0000 Uani . . . . . .
C26 C 0.6027(5) 0.2578(4) 0.1913(4) 0.0684 1.0000 Uani . . . . . .
C27 C 0.5754(6) 0.3141(4) 0.1875(4) 0.0883 1.0000 Uani . . . . . .
C28 C 0.5451(7) 0.3528(5) 0.2345(6) 0.0998 1.0000 Uani . . . . . .
C29 C 0.5392(6) 0.3309(5) 0.2825(5) 0.0961 1.0000 Uani . . . . . .
C30 C 0.5684(5) 0.2735(4) 0.2848(4) 0.0780 1.0000 Uani . . . . . .
C31 C 0.8918(7) 0.6437(6) 0.3519(7) 0.1261 1.0000 Uani . . . . . .
C32 C 0.9240(8) 0.5987(7) 0.3743(8) 0.1517 1.0000 Uani . . . . . .
C33 C 0.9092(8) 0.5296(8) 0.3309(8) 0.1477 1.0000 Uani . . . . . .
C34 C 0.8573(8) 0.5034(7) 0.2642(7) 0.1356 1.0000 Uani . . . . . .
C35 C 0.8261(6) 0.5511(5) 0.2461(6) 0.0994 1.0000 Uani . . . . . .
C36 C 0.7722(5) 0.5325(5) 0.1778(5) 0.0875 1.0000 Uani . . . . . .
C37 C 0.7420(5) 0.4677(5) 0.1226(6) 0.0863 1.0000 Uani . . . . . .
C38 C 0.6887(5) 0.4626(4) 0.0650(4) 0.0703 1.0000 Uani . . . . . .
C39 C 0.6697(5) 0.5249(4) 0.0629(4) 0.0702 1.0000 Uani . . . . . .
C40 C 0.7015(5) 0.5880(4) 0.1199(4) 0.0706 1.0000 Uani . . . . . .
C41 C 0.6870(5) 0.6585(4) 0.1305(5) 0.0770 1.0000 Uani . . . . . .
C42 C 0.6394(5) 0.6716(4) 0.0818(5) 0.0809 1.0000 Uani . . . . . .
C43 C 0.6273(6) 0.7396(5) 0.1000(5) 0.0933 1.0000 Uani . . . . . .
C44 C 0.6612(6) 0.7910(4) 0.1642(5) 0.0880 1.0000 Uani . . . . . .
C45 C 0.7105(5) 0.7754(4) 0.2113(5) 0.0887 1.0000 Uani . . . . . .
C46 C 0.6611(7) 0.6179(5) 0.2714(5) 0.0945 1.0000 Uani . . . . . .
C47 C 0.6142(8) 0.6176(6) 0.3058(7) 0.1171 1.0000 Uani . . . . . .
C48 C 0.6257(8) 0.6789(6) 0.3665(6) 0.1185 1.0000 Uani . . . . . .
C49 C 0.6851(9) 0.7354(6) 0.3884(6) 0.1206 1.0000 Uani . . . . . .
C50 C 0.7298(7) 0.7299(6) 0.3536(6) 0.1040 1.0000 Uani . . . . . .
C51 C 0.7941(8) 0.7863(6) 0.3741(7) 0.1090 1.0000 Uani . . . . . .
C52 C 0.8181(8) 0.8534(6) 0.4313(6) 0.1175 1.0000 Uani . . . . . .
C53 C 0.8794(11) 0.8995(7) 0.4400(7) 0.1369 1.0000 Uani . . . . . .
C54 C 0.9133(8) 0.8770(6) 0.3940(9) 0.1417 1.0000 Uani . . . . . .
C55 C 0.8895(8) 0.8105(6) 0.3390(8) 0.1121 1.0000 Uani . . . . . .
C56 C 0.9155(7) 0.7766(7) 0.2850(9) 0.1199 1.0000 Uani . . . . . .
C57 C 0.9796(9) 0.8052(8) 0.2787(10) 0.1327 1.0000 Uani . . . . . .
C58 C 0.9971(8) 0.7662(10) 0.2232(12) 0.1478 1.0000 Uani . . . . . .
C59 C 0.9549(8) 0.7005(8) 0.1738(8) 0.1261 1.0000 Uani . . . . . .
C60 C 0.8919(7) 0.6729(7) 0.1817(8) 0.1148 1.0000 Uani . . . . . .
C61 C 0.8969(7) 0.6736(6) 0.9029(7) 0.0992 1.0000 Uani . . . . . .
C62 C 0.9555(9) 0.7019(8) 0.9649(7) 0.1287 1.0000 Uani . . . . . .
C63 C 1.0014(9) 0.7663(8) 0.9883(6) 0.1254 1.0000 Uani . . . . . .
C64 C 0.9871(6) 0.8045(6) 0.9534(5) 0.0967 1.0000 Uani . . . . . .
C65 C 0.9278(5) 0.7769(6) 0.8931(5) 0.0846 1.0000 Uani . . . . . .
C66 C 0.9061(5) 0.8102(5) 0.8483(5) 0.0821 1.0000 Uani . . . . . .
C67 C 0.9389(5) 0.8750(6) 0.8574(5) 0.0851 1.0000 Uani . . . . . .
C68 C 0.9090(5) 0.8980(6) 0.8088(5) 0.0884 1.0000 Uani . . . . . .
C69 C 0.8457(6) 0.8550(7) 0.7516(6) 0.1004 1.0000 Uani . . . . . .
C70 C 0.8151(6) 0.7921(7) 0.7447(5) 0.1008 1.0000 Uani . . . . . .
C71 C 0.7494(7) 0.7375(9) 0.6902(7) 0.1328 1.0000 Uani . . . . . .
C72 C 0.7102(9) 0.7432(11) 0.6350(10) 0.2038 1.0000 Uani . . . . . .
C73 C 0.6507(12) 0.6866(14) 0.5854(11) 0.2321 1.0000 Uani . . . . . .
C74 C 0.6305(10) 0.6314(12) 0.5986(11) 0.2097 1.0000 Uani . . . . . .
C75 C 0.6742(7) 0.6255(8) 0.6529(7) 0.1365 1.0000 Uani . . . . . .
C76 C 0.7252(6) 0.7813(5) 0.8585(7) 0.1118 1.0000 Uani . . . . . .
C77 C 0.6738(7) 0.7980(6) 0.8884(8) 0.1324 1.0000 Uani . . . . . .
C78 C 0.6326(7) 0.7436(6) 0.8938(9) 0.1410 1.0000 Uani . . . . . .
C79 C 0.6434(7) 0.6739(5) 0.8652(8) 0.1229 1.0000 Uani . . . . . .
C80 C 0.6933(5) 0.6611(5) 0.8333(6) 0.0922 1.0000 Uani . . . . . .
C81 C 0.7073(5) 0.5914(5) 0.7998(5) 0.0857 1.0000 Uani . . . . . .
C82 C 0.6762(6) 0.5288(5) 0.7952(5) 0.0884 1.0000 Uani . . . . . .
C83 C 0.6982(7) 0.4673(6) 0.7601(6) 0.0991 1.0000 Uani . . . . . .
C84 C 0.7529(7) 0.4721(6) 0.7326(6) 0.1054 1.0000 Uani . . . . . .
C85 C 0.7813(6) 0.5345(7) 0.7370(6) 0.1042 1.0000 Uani . . . . . .
C86 C 0.8348(6) 0.5535(7) 0.7107(6) 0.1170 1.0000 Uani . . . . . .
C87 C 0.8608(7) 0.5029(8) 0.6683(7) 0.1363 1.0000 Uani . . . . . .
C88 C 0.9089(8) 0.5237(11) 0.6428(8) 0.1639 1.0000 Uani . . . . . .
C89 C 0.9280(7) 0.5981(12) 0.6615(8) 0.1621 1.0000 Uani . . . . . .
C90 C 0.8977(6) 0.6461(7) 0.7037(6) 0.1257 1.0000 Uani . . . . . .
C91 C 0.6904(6) 0.2175(5) -0.0141(7) 0.1079 1.0000 Uani . . . . . .
C92 C 0.7121(8) 0.1944(7) -0.0802(6) 0.1108 1.0000 Uani . . . . . .
C93 C 0.6080(9) 0.1552(6) -0.1836(5) 0.1211 1.0000 Uani . . . . . .
C94 C 0.5586(7) 0.1975(5) -0.1582(5) 0.1039 1.0000 Uani . . . . . .
C95 C 0.5564(6) 0.3142(5) -0.0848(5) 0.0890 1.0000 Uani . . . . . .
C96 C 0.5997(6) 0.3902(5) -0.0457(5) 0.0855 1.0000 Uani . . . . . .
C97 C 0.8721(12) 0.9945(10) 0.5363(9) 0.1754 1.0000 Uani . . . . . .
C98 C 0.8963(9) 0.9755(8) 0.5900(8) 0.1857 1.0000 Uani D U . . . .
C99 C 0.9678(15) 0.9927(13) 0.6890(11) 0.1574 0.6000 Uani D U . . . .
C100 C 1.0361(12) 1.0378(9) 0.7437(8) 0.1810 1.0000 Uani D U . . . .
C101 C 1.0284(7) 1.0584(6) 0.8485(6) 0.1123 1.0000 Uani . . . . . .
C102 C 1.0015(5) 1.0054(6) 0.8679(5) 0.0921 1.0000 Uani . . . . . .
C103 C 0.6111(10) 0.3938(6) 0.7756(7) 0.1305 1.0000 Uani . . . . . .
C104 C 0.5801(10) 0.3172(8) 0.7520(10) 0.1477 1.0000 Uani . . . . . .
C105 C 0.5205(11) 0.2057(9) 0.6635(8) 0.1580 1.0000 Uani D U . . . .
C106 C 0.5669(18) 0.1537(16) 0.6394(13) 0.1610 0.5000 Uani D U . . . .
C107 C 0.5698(17) 0.0804(12) 0.5372(10) 0.1596 0.6500 Uani D U . . . .
C108 C 0.5511(10) 0.0842(10) 0.4713(10) 0.1372 0.6500 Uani D U . . . .
C199 C 1.038(2) 0.9950(18) 0.6756(11) 0.1740 0.4000 Uani D U . . . .
C206 C 0.5185(16) 0.1611(15) 0.5949(12) 0.1503 0.5000 Uani D U . . . .
C207 C 0.6495(18) 0.1245(18) 0.5753(15) 0.1224 0.3500 Uani D U . . . .
C208 C 0.6794(11) 0.1447(17) 0.5308(11) 0.1154 0.3500 Uani D U . . . .
O1 O 0.7016(4) 0.1640(4) 0.0037(3) 0.0963 1.0000 Uani . . . . . .
O2 O 0.6570(5) 0.1372(4) -0.1365(3) 0.1126 1.0000 Uani . . . . . .
O3 O 0.5995(4) 0.2708(3) -0.1139(3) 0.0985 1.0000 Uani . . . . . .
O4 O 0.6582(3) 0.3980(3) 0.0143(3) 0.0810 1.0000 Uani . . . . . .
O5 O 0.9085(7) 0.9659(4) 0.4893(5) 0.1543 1.0000 Uani . . . . . .
O6 O 0.9690(10) 1.0192(15) 0.6395(11) 0.1668 0.6000 Uani D U . . . .
O7 O 1.0563(4) 1.0232(5) 0.7964(4) 0.1154 1.0000 Uani . . . . . .
O8 O 0.9356(4) 0.9600(4) 0.8120(4) 0.1016 1.0000 Uani . . . . . .
O9 O 0.6716(5) 0.4024(4) 0.7517(5) 0.1225 1.0000 Uani . . . . . .
O10 O 0.5552(8) 0.2785(5) 0.6880(6) 0.1735 1.0000 Uani . . . . . .
O11 O 0.5603(17) 0.1525(13) 0.5739(11) 0.1611 0.5000 Uani D U . . . .
O12 O 0.6135(5) 0.1280(4) 0.4716(3) 0.1018 1.0000 Uani D U . . . .
O106 O 0.9763(11) 1.004(2) 0.6268(19) 0.1758 0.4000 Uani D U . . . .
O111 O 0.5965(14) 0.1636(12) 0.6002(10) 0.1373 0.5000 Uani D U . . . .
P1 P 0.8209(3) 0.5413(4) -0.0245(3) 0.1220 0.5000 Uani DG U . . . .
P2 P 0.8862(3) 0.2882(3) 0.6239(2) 0.1085 0.5000 Uani DG U . . . .
P3 P 0.3331(4) 0.0790(5) 0.4055(4) 0.1569 0.5000 Uani DG U . . . .
P4 P 0.2747(6) 0.1150(4) 0.4136(4) 0.1712 0.5000 Uani DG U . . . .
P5 P 0.1197(5) 0.2488(4) 0.4397(4) 0.1566 0.5000 Uani DG U . . . .
P6 P 1.0000 0.5000 0.5000 0.1433 1.0000 Uani DS U . . . .
P7 P 0.54990(13) -0.11972(12) 0.02920(11) 0.0701 1.0000 Uani . . . . . .
P8 P 0.49657(14) 0.46431(12) 0.11212(12) 0.0745 1.0000 Uani . . . . . .
P9 P 0.83451(13) -0.00669(13) -0.02696(12) 0.0758 1.0000 Uani . . . . . .
P10 P 0.6606(2) -0.06427(17) 0.3512(2) 0.1161 1.0000 Uani . . . . . .
P11 P 0.89242(19) 0.30352(17) 0.16236(17) 0.1039 1.0000 Uani . . . . . .
P12 P 0.5091(2) 0.47423(17) 0.61763(16) 0.1112 1.0000 Uani . . . . . .
F1 F 0.8958(4) 0.5976(6) 0.0147(4) 0.1728 0.5000 Uani DG U . . . .
F2 F 0.7475(4) 0.4859(5) -0.0625(4) 0.1427 0.5000 Uani DG U . . . .
F3 F 0.7820(5) 0.6004(5) 0.0047(6) 0.1917 0.5000 Uani DG U . . . .
F4 F 0.8629(6) 0.4834(6) -0.0519(6) 0.2254 0.5000 Uani DG U . . . .
F5 F 0.8112(6) 0.5556(7) -0.0857(4) 0.2133 0.5000 Uani DG U . . . .
F6 F 0.8332(5) 0.5270(5) 0.0377(4) 0.1269 0.5000 Uani DG U . . . .
F11 F 0.9541(4) 0.2572(5) 0.6147(5) 0.1487 0.5000 Uani DG U . . . .
F12 F 0.8171(4) 0.3169(5) 0.6299(5) 0.1509 0.5000 Uani DG U . . . .
F13 F 0.9337(5) 0.3443(4) 0.6952(3) 0.1814 0.5000 Uani DG U . . . .
F14 F 0.8386(5) 0.2303(4) 0.5506(3) 0.1524 0.5000 Uani DG U . . . .
F15 F 0.8683(5) 0.2364(5) 0.6516(5) 0.1501 0.5000 Uani DG U . . . .
F16 F 0.9038(5) 0.3386(4) 0.5945(4) 0.1184 0.5000 Uani DG U . . . .
F21 F 0.3773(7) 0.1559(6) 0.4372(7) 0.1977 0.5000 Uani DG U . . . .
F22 F 0.2886(7) 0.0019(6) 0.3743(7) 0.1780 0.5000 Uani DG U . . . .
F23 F 0.2925(7) 0.1029(8) 0.4567(6) 0.1873 0.5000 Uani DG U . . . .
F24 F 0.3734(7) 0.0543(9) 0.3548(6) 0.2195 0.5000 Uani DG U . . . .
F25 F 0.3934(6) 0.0647(7) 0.4566(6) 0.1717 0.5000 Uani DG U . . . .
F26 F 0.2721(6) 0.0931(8) 0.3552(6) 0.1724 0.5000 Uani DG U . . . .
F31 F 0.3220(9) 0.1906(5) 0.4639(6) 0.2005 0.5000 Uani DG U . . . .
F32 F 0.2284(9) 0.0396(5) 0.3608(6) 0.2118 0.5000 Uani DG U . . . .
F33 F 0.3400(8) 0.0828(8) 0.4361(8) 0.2217 0.5000 Uani DG U . . . .
F34 F 0.2066(8) 0.1461(8) 0.3968(8) 0.2139 0.5000 Uani DG U . . . .
F35 F 0.2522(10) 0.1090(7) 0.4697(6) 0.1806 0.5000 Uani DG U . . . .
F36 F 0.2915(10) 0.1228(8) 0.3554(6) 0.2041 0.5000 Uani DG U . . . .
F41 F 0.1638(7) 0.3002(7) 0.4235(7) 0.1846 0.5000 Uani DG U . . . .
F42 F 0.0778(8) 0.2085(7) 0.4671(8) 0.2142 0.5000 Uani DG U . . . .
F43 F 0.0812(8) 0.2120(7) 0.3639(4) 0.2510 0.5000 Uani DG U . . . .
F44 F 0.1696(7) 0.2937(7) 0.5138(4) 0.2009 0.5000 Uani DG U . . . .
F45 F 0.0660(7) 0.2993(7) 0.4488(7) 0.1886 0.5000 Uani DG U . . . .
F46 F 0.1776(7) 0.2008(7) 0.4338(7) 0.1960 0.5000 Uani DG U . . . .
F51 F 0.9255(9) 0.5227(8) 0.4949(6) 0.2325 1.0000 Uani D U . . . .
F53 F 1.0254(6) 0.5520(4) 0.4749(3) 0.1730 1.0000 Uani D U . . . .
F55 F 1.0331(6) 0.5571(4) 0.5748(3) 0.1561 1.0000 Uani D U . . . .
F61 F 0.5086(3) -0.1910(4) 0.0220(3) 0.1186 1.0000 Uani . . . . . .
F62 F 0.5912(3) -0.0476(3) 0.0357(3) 0.1123 1.0000 Uani . . . . . .
F63 F 0.4749(3) -0.0953(3) 0.0130(3) 0.1055 1.0000 Uani . . . . . .
F64 F 0.6263(3) -0.1438(3) 0.0439(3) 0.1047 1.0000 Uani . . . . . .
F65 F 0.5333(3) -0.1583(3) -0.0504(3) 0.1017 1.0000 Uani . . . . . .
F66 F 0.5658(4) -0.0806(4) 0.1073(3) 0.1293 1.0000 Uani . . . . . .
F71 F 0.5164(3) 0.5491(3) 0.1441(3) 0.1004 1.0000 Uani . . . . . .
F72 F 0.4756(3) 0.3792(3) 0.0801(3) 0.0907 1.0000 Uani . . . . . .
F73 F 0.4901(3) 0.4703(3) 0.1816(2) 0.0902 1.0000 Uani . . . . . .
F74 F 0.5005(3) 0.4587(3) 0.0429(3) 0.0994 1.0000 Uani . . . . . .
F75 F 0.5821(3) 0.4651(3) 0.1398(3) 0.0920 1.0000 Uani . . . . . .
F76 F 0.4104(3) 0.4630(3) 0.0850(3) 0.0947 1.0000 Uani . . . . . .
F81 F 0.9146(4) 0.0117(4) -0.0242(4) 0.1646 1.0000 Uani . . . . . .
F82 F 0.7528(4) -0.0245(5) -0.0305(4) 0.1445 1.0000 Uani . . . . . .
F83 F 0.8146(6) 0.0544(4) -0.0441(4) 0.1826 1.0000 Uani . . . . . .
F84 F 0.8521(5) -0.0705(4) -0.0123(4) 0.1488 1.0000 Uani . . . . . .
F85 F 0.8609(3) 0.0471(4) 0.0504(3) 0.1138 1.0000 Uani . . . . . .
F86 F 0.8068(3) -0.0604(3) -0.1059(3) 0.1041 1.0000 Uani . . . . . .
F91 F 0.7378(4) -0.0742(3) 0.3400(4) 0.1197 1.0000 Uani . . . . . .
F92 F 0.5844(6) -0.0565(5) 0.3599(6) 0.1713 1.0000 Uani . . . . . .
F93 F 0.6871(4) 0.0182(3) 0.3780(4) 0.1348 1.0000 Uani . . . . . .
F94 F 0.6370(6) -0.1469(4) 0.3220(6) 0.1863 1.0000 Uani . . . . . .
F95 F 0.6954(7) -0.0575(7) 0.4220(5) 0.2012 1.0000 Uani . . . . . .
F96 F 0.6266(4) -0.0724(4) 0.2770(4) 0.1352 1.0000 Uani . . . . . .
F101 F 0.9451(7) 0.3609(6) 0.1624(6) 0.2111 1.0000 Uani . . . . . .
F102 F 0.8398(5) 0.2462(5) 0.1632(5) 0.1627 1.0000 Uani . . . . . .
F103 F 0.8245(5) 0.3362(5) 0.1443(5) 0.1877 1.0000 Uani . . . . . .
F104 F 0.9582(4) 0.2679(4) 0.1807(4) 0.1452 1.0000 Uani . . . . . .
F105 F 0.9093(4) 0.3523(4) 0.2404(4) 0.1396 1.0000 Uani . . . . . .
F106 F 0.8738(5) 0.2527(5) 0.0867(4) 0.1642 1.0000 Uani . . . . . .
F111 F 0.4718(8) 0.4018(5) 0.5562(5) 0.2242 1.0000 Uani . . . . . .
F112 F 0.5487(4) 0.5495(3) 0.6803(4) 0.1412 1.0000 Uani . . . . . .
F113 F 0.5272(5) 0.4377(5) 0.6668(5) 0.1557 1.0000 Uani . . . . . .
F114 F 0.4981(7) 0.5128(7) 0.5732(6) 0.2300 1.0000 Uani . . . . . .
F115 F 0.4329(5) 0.4830(6) 0.6265(6) 0.1780 1.0000 Uani . . . . . .
F116 F 0.5920(5) 0.4682(4) 0.6160(5) 0.1631 1.0000 Uani . . . . . .
N501 N 0.8313(8) 0.8094(8) 0.1537(9) 0.1611 1.0000 Uani D U . . . .
N502 N 0.9330(12) 0.1555(10) 0.2451(12) 0.1204 0.5000 Uani D U . . . .
N503 N 0.5406(18) 0.2813(13) 0.4321(12) 0.1697 0.5000 Uani D U . . . .
C501 C 0.8147(12) 0.7869(11) 0.0954(11) 0.1673 1.0000 Uani D U . . . .
C502 C 0.7782(14) 0.7650(14) 0.0218(11) 0.2262 1.0000 Uani D U . . . .
C503 C 0.8995(11) 0.1375(11) 0.2745(12) 0.1171 0.5000 Uani D U . . . .
C504 C 0.8698(11) 0.1314(11) 0.3246(12) 0.1184 0.5000 Uani D U . . . .
C505 C 0.5600(18) 0.2853(14) 0.4887(12) 0.1573 0.5000 Uani D U . . . .
C506 C 0.5975(17) 0.2961(11) 0.5601(12) 0.1494 0.5000 Uani D U . . . .
O501 O 0.970(2) 0.492(2) 0.851(2) 0.2402 0.5000 Uani . U . . . .
O502 O 1.030(2) 0.4859(17) 0.845(2) 0.2252 0.5000 Uani . U . . . .
O503 O 0.737(3) 0.450(6) 0.370(3) 0.2625 0.2500 Uani . U . . . .
O504 O 0.735(3) 0.445(6) 0.327(3) 0.2683 0.2500 Uani . U . . . .
O505 O 0.678(3) 0.414(3) 0.4963(18) 0.2273 0.2500 Uani . . . . . .
O506 O 0.2247(15) -0.0423(15) 0.2027(11) 0.1642 0.5000 Uani . . . . . .
O507 O 0.867(2) 0.131(3) 0.8369(18) 0.2752 0.5000 Uani . . . . . .
O508 O 0.903(3) 0.101(2) 0.447(2) 0.2560 0.4500 Uani . U . . . .
O509 O 0.949(4) 0.172(4) 0.505(3) 0.2641 0.3000 Uani . U . . . .
H11 H 0.7765 0.2526 0.2452 0.0851 1.0000 Uiso . . . . . .
H21 H 0.8891 0.3291 0.3371 0.1238 1.0000 Uiso . . . . . .
H31 H 0.9125 0.3378 0.4471 0.1162 1.0000 Uiso . . . . . .
H41 H 0.8195 0.2774 0.4704 0.1105 1.0000 Uiso . . . . . .
H71 H 0.7243 0.2064 0.4739 0.0810 1.0000 Uiso . . . . . .
H91 H 0.5123 0.0695 0.3496 0.0948 1.0000 Uiso . . . . . .
H121 H 0.4254 0.0265 0.2422 0.1030 1.0000 Uiso . . . . . .
H131 H 0.3506 -0.0189 0.1234 0.0946 1.0000 Uiso . . . . . .
H141 H 0.3980 0.0106 0.0500 0.0827 1.0000 Uiso . . . . . .
H151 H 0.5228 0.0803 0.0946 0.0686 1.0000 Uiso . . . . . .
H161 H 0.6884 0.0471 0.2865 0.0733 1.0000 Uiso . . . . . .
H171 H 0.7560 -0.0458 0.2517 0.0899 1.0000 Uiso . . . . . .
H181 H 0.7947 -0.0683 0.1575 0.0981 1.0000 Uiso . . . . . .
H191 H 0.7669 0.0041 0.0969 0.0849 1.0000 Uiso . . . . . .
H221 H 0.7327 0.0779 0.0496 0.0857 1.0000 Uiso . . . . . .
H241 H 0.6369 0.2583 0.0794 0.0805 1.0000 Uiso . . . . . .
H271 H 0.5773 0.3280 0.1494 0.1022 1.0000 Uiso . . . . . .
H281 H 0.5268 0.3981 0.2341 0.1174 1.0000 Uiso . . . . . .
H291 H 0.5133 0.3574 0.3163 0.1096 1.0000 Uiso . . . . . .
H301 H 0.5667 0.2579 0.3219 0.0916 1.0000 Uiso . . . . . .
H311 H 0.9055 0.6982 0.3854 0.1341 1.0000 Uiso . . . . . .
H321 H 0.9597 0.6181 0.4246 0.1516 1.0000 Uiso . . . . . .
H331 H 0.9360 0.4947 0.3460 0.1654 1.0000 Uiso . . . . . .
H341 H 0.8431 0.4490 0.2302 0.1464 1.0000 Uiso . . . . . .
H371 H 0.7590 0.4220 0.1235 0.1088 1.0000 Uiso . . . . . .
H391 H 0.6322 0.5226 0.0188 0.0833 1.0000 Uiso . . . . . .
H421 H 0.6131 0.6310 0.0321 0.0898 1.0000 Uiso . . . . . .
H431 H 0.5916 0.7511 0.0638 0.0999 1.0000 Uiso . . . . . .
H441 H 0.6507 0.8422 0.1787 0.1002 1.0000 Uiso . . . . . .
H451 H 0.7382 0.8161 0.2606 0.0923 1.0000 Uiso . . . . . .
H461 H 0.6517 0.5734 0.2251 0.0983 1.0000 Uiso . . . . . .
H471 H 0.5715 0.5732 0.2874 0.1221 1.0000 Uiso . . . . . .
H481 H 0.5912 0.6824 0.3943 0.1331 1.0000 Uiso . . . . . .
H491 H 0.6946 0.7825 0.4326 0.1184 1.0000 Uiso . . . . . .
H521 H 0.7909 0.8682 0.4659 0.1163 1.0000 Uiso . . . . . .
H541 H 0.9596 0.9118 0.4009 0.1301 1.0000 Uiso . . . . . .
H571 H 1.0129 0.8553 0.3157 0.1420 1.0000 Uiso . . . . . .
H581 H 1.0445 0.7873 0.2184 0.1655 1.0000 Uiso . . . . . .
H591 H 0.9689 0.6718 0.1315 0.1448 1.0000 Uiso . . . . . .
H601 H 0.8587 0.6224 0.1455 0.1281 1.0000 Uiso . . . . . .
H611 H 0.8636 0.6229 0.8838 0.1213 1.0000 Uiso . . . . . .
H621 H 0.9641 0.6736 0.9934 0.1549 1.0000 Uiso . . . . . .
H631 H 1.0474 0.7860 1.0332 0.1448 1.0000 Uiso . . . . . .
H641 H 1.0209 0.8549 0.9720 0.1058 1.0000 Uiso . . . . . .
H671 H 0.9858 0.9070 0.9003 0.0984 1.0000 Uiso . . . . . .
H691 H 0.8228 0.8718 0.7149 0.1150 1.0000 Uiso . . . . . .
H721 H 0.7235 0.7886 0.6292 0.2137 1.0000 Uiso . . . . . .
H731 H 0.6224 0.6862 0.5392 0.2386 1.0000 Uiso . . . . . .
H741 H 0.5809 0.5933 0.5660 0.2130 1.0000 Uiso . . . . . .
H751 H 0.6627 0.5796 0.6584 0.1409 1.0000 Uiso . . . . . .
H761 H 0.7582 0.8221 0.8574 0.1374 1.0000 Uiso . . . . . .
H771 H 0.6651 0.8499 0.9071 0.1575 1.0000 Uiso . . . . . .
H781 H 0.5946 0.7552 0.9188 0.1689 1.0000 Uiso . . . . . .
H791 H 0.6137 0.6326 0.8683 0.1476 1.0000 Uiso . . . . . .
H821 H 0.6368 0.5268 0.8173 0.1078 1.0000 Uiso . . . . . .
H841 H 0.7717 0.4265 0.7087 0.1172 1.0000 Uiso . . . . . .
H871 H 0.8442 0.4489 0.6553 0.1438 1.0000 Uiso . . . . . .
H881 H 0.9307 0.4866 0.6108 0.1631 1.0000 Uiso . . . . . .
H891 H 0.9647 0.6166 0.6436 0.1697 1.0000 Uiso . . . . . .
H901 H 0.9103 0.7003 0.7161 0.1331 1.0000 Uiso . . . . . .
H911 H 0.7246 0.2665 0.0247 0.1203 1.0000 Uiso . . . . . .
H912 H 0.6350 0.2212 -0.0252 0.1203 1.0000 Uiso . . . . . .
H921 H 0.7621 0.1782 -0.0714 0.1489 1.0000 Uiso . . . . . .
H922 H 0.7175 0.2379 -0.0906 0.1489 1.0000 Uiso . . . . . .
H931 H 0.6400 0.1841 -0.1979 0.1537 1.0000 Uiso . . . . . .
H932 H 0.5758 0.1076 -0.2261 0.1537 1.0000 Uiso . . . . . .
H941 H 0.5154 0.1955 -0.1990 0.1166 1.0000 Uiso . . . . . .
H942 H 0.5373 0.1774 -0.1310 0.1166 1.0000 Uiso . . . . . .
H951 H 0.5086 0.3102 -0.1231 0.1034 1.0000 Uiso . . . . . .
H952 H 0.5418 0.2981 -0.0520 0.1034 1.0000 Uiso . . . . . .
H961 H 0.6228 0.4032 -0.0760 0.1019 1.0000 Uiso . . . . . .
H962 H 0.5647 0.4240 -0.0312 0.1019 1.0000 Uiso . . . . . .
H971 H 0.8840 1.0501 0.5564 0.1818 1.0000 Uiso . . . . . .
H972 H 0.8151 0.9739 0.5109 0.1818 1.0000 Uiso . . . . . .
H981 H 0.8578 0.9829 0.6146 0.1923 1.0000 Uiso . . . . . .
H982 H 0.8992 0.9217 0.5697 0.1923 1.0000 Uiso . . . . . .
H991 H 0.9217 1.0015 0.7039 0.1767 0.6000 Uiso . . . . . .
H992 H 0.9683 0.9385 0.6704 0.1767 0.6000 Uiso . . . . . .
H1001 H 1.0303 1.0907 0.7617 0.1972 0.6000 Uiso . . . . . .
H1002 H 1.0783 1.0322 0.7235 0.1972 0.6000 Uiso . . . . . .
H1003 H 1.0690 1.0881 0.7610 0.1972 0.4000 Uiso . . . . . .
H1004 H 0.9807 1.0412 0.7356 0.1972 0.4000 Uiso . . . . . .
H1011 H 1.0706 1.0993 0.8906 0.1193 1.0000 Uiso . . . . . .
H1012 H 0.9850 1.0799 0.8308 0.1193 1.0000 Uiso . . . . . .
H1021 H 0.9895 1.0311 0.9121 0.1093 1.0000 Uiso . . . . . .
H1022 H 1.0409 0.9757 0.8756 0.1093 1.0000 Uiso . . . . . .
H1031 H 0.6315 0.4199 0.8287 0.1662 1.0000 Uiso . . . . . .
H1032 H 0.5694 0.4164 0.7569 0.1662 1.0000 Uiso . . . . . .
H1041 H 0.6218 0.2962 0.7733 0.1999 1.0000 Uiso . . . . . .
H1042 H 0.5365 0.3143 0.7694 0.1999 1.0000 Uiso . . . . . .
H1051 H 0.5086 0.2003 0.7027 0.1926 0.5000 Uiso . . . . . .
H1052 H 0.4712 0.1927 0.6227 0.1926 0.5000 Uiso . . . . . .
H1053 H 0.5500 0.1863 0.6961 0.1926 0.5000 Uiso . . . . . .
H1054 H 0.4662 0.2028 0.6629 0.1926 0.5000 Uiso . . . . . .
H1061 H 0.6219 0.1719 0.6730 0.1985 0.5000 Uiso . . . . . .
H1062 H 0.5455 0.1030 0.6329 0.1985 0.5000 Uiso . . . . . .
H1071 H 0.6239 0.0746 0.5554 0.1942 0.6500 Uiso . . . . . .
H1072 H 0.5326 0.0406 0.5356 0.1942 0.6500 Uiso . . . . . .
H1081 H 0.5386 0.0325 0.4316 0.1643 0.6500 Uiso . . . . . .
H1082 H 0.5051 0.1071 0.4645 0.1643 0.6500 Uiso . . . . . .
H1991 H 1.0881 1.0130 0.6732 0.1854 0.4000 Uiso . . . . . .
H1992 H 1.0311 0.9410 0.6646 0.1854 0.4000 Uiso . . . . . .
H2061 H 0.4905 0.1084 0.5772 0.1778 0.5000 Uiso . . . . . .
H2062 H 0.4923 0.1813 0.5619 0.1778 0.5000 Uiso . . . . . .
H2071 H 0.6946 0.1323 0.6177 0.1455 0.3500 Uiso . . . . . .
H2072 H 0.6232 0.0701 0.5475 0.1455 0.3500 Uiso . . . . . .
H2081 H 0.7174 0.1144 0.5167 0.1381 0.3500 Uiso . . . . . .
H2082 H 0.7050 0.1992 0.5554 0.1381 0.3500 Uiso . . . . . .
H5021 H 0.8112 0.7386 -0.0045 0.2594 1.0000 Uiso . . . . . .
H5022 H 0.7710 0.8104 0.0148 0.2594 1.0000 Uiso . . . . . .
H5023 H 0.7265 0.7306 0.0035 0.2594 1.0000 Uiso . . . . . .
H5041 H 0.8287 0.0844 0.3006 0.1258 0.5000 Uiso . . . . . .
H5042 H 0.9127 0.1302 0.3638 0.1258 0.5000 Uiso . . . . . .
H5043 H 0.8473 0.1756 0.3445 0.1258 0.5000 Uiso . . . . . .
H5061 H 0.5584 0.2774 0.5759 0.2212 0.5000 Uiso . . . . . .
H5062 H 0.6200 0.3507 0.5924 0.2212 0.5000 Uiso . . . . . .
H5063 H 0.6394 0.2679 0.5614 0.2212 0.5000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.7(3) yes
N1 . Co1 . N3 . 164.7(3) yes
N2 . Co1 . N3 . 82.1(3) yes
N1 . Co1 . N4 . 90.3(3) yes
N2 . Co1 . N4 . 96.3(3) yes
N3 . Co1 . N4 . 92.6(2) yes
N1 . Co1 . N5 . 95.7(3) yes
N2 . Co1 . N5 . 177.8(3) yes
N3 . Co1 . N5 . 99.6(3) yes
N4 . Co1 . N5 . 82.1(3) yes
N1 . Co1 . N6 . 90.9(3) yes
N2 . Co1 . N6 . 99.2(3) yes
N3 . Co1 . N6 . 90.3(2) yes
N4 . Co1 . N6 . 164.4(3) yes
N5 . Co1 . N6 . 82.3(3) yes
N7 . Co2 . N8 . 82.1(3) yes
N7 . Co2 . N9 . 164.2(3) yes
N8 . Co2 . N9 . 82.1(3) yes
N7 . Co2 . N10 . 91.2(4) yes
N8 . Co2 . N10 . 98.7(3) yes
N9 . Co2 . N10 . 90.6(3) yes
N7 . Co2 . N11 . 98.6(4) yes
N8 . Co2 . N11 . 179.1(4) yes
N9 . Co2 . N11 . 97.2(3) yes
N10 . Co2 . N11 . 81.7(5) yes
N7 . Co2 . N12 . 90.7(4) yes
N8 . Co2 . N12 . 96.7(4) yes
N9 . Co2 . N12 . 91.8(3) yes
N10 . Co2 . N12 . 164.5(4) yes
N11 . Co2 . N12 . 82.8(6) yes
N13 . Co3 . N14 . 83.3(4) yes
N13 . Co3 . N15 . 165.0(4) yes
N14 . Co3 . N15 . 81.7(4) yes
N13 . Co3 . N16 . 90.2(3) yes
N14 . Co3 . N16 . 98.3(3) yes
N15 . Co3 . N16 . 91.5(4) yes
N13 . Co3 . N17 . 95.8(4) yes
N14 . Co3 . N17 . 179.1(4) yes
N15 . Co3 . N17 . 99.2(4) yes
N16 . Co3 . N17 . 81.6(3) yes
N13 . Co3 . N18 . 93.1(3) yes
N14 . Co3 . N18 . 97.2(4) yes
N15 . Co3 . N18 . 89.2(4) yes
N16 . Co3 . N18 . 164.5(4) yes
N17 . Co3 . N18 . 83.0(4) yes
Co1 . N1 . C1 . 126.9(6) yes
Co1 . N1 . C5 . 112.6(5) yes
C1 . N1 . C5 . 120.6(7) yes
Co1 . N2 . C6 . 118.5(5) yes
Co1 . N2 . C10 . 118.9(5) yes
C6 . N2 . C10 . 122.5(6) yes
Co1 . N3 . C11 . 113.6(5) yes
Co1 . N3 . C15 . 126.7(5) yes
C11 . N3 . C15 . 119.5(6) yes
Co1 . N4 . C16 . 126.0(5) yes
Co1 . N4 . C20 . 114.1(5) yes
C16 . N4 . C20 . 119.8(7) yes
Co1 . N5 . C21 . 118.7(5) yes
Co1 . N5 . C25 . 118.2(5) yes
C21 . N5 . C25 . 123.0(7) yes
Co1 . N6 . C26 . 113.3(5) yes
Co1 . N6 . C30 . 124.7(6) yes
C26 . N6 . C30 . 122.0(7) yes
Co2 . N7 . C31 . 127.0(7) yes
Co2 . N7 . C35 . 113.9(6) yes
C31 . N7 . C35 . 119.0(8) yes
Co2 . N8 . C36 . 118.8(6) yes
Co2 . N8 . C40 . 118.2(5) yes
C36 . N8 . C40 . 122.8(8) yes
Co2 . N9 . C41 . 114.0(5) yes
Co2 . N9 . C45 . 127.8(6) yes
C41 . N9 . C45 . 118.2(7) yes
Co2 . N10 . C46 . 127.6(8) yes
Co2 . N10 . C50 . 113.1(8) yes
C46 . N10 . C50 . 119.3(11) yes
Co2 . N11 . C51 . 119.2(10) yes
Co2 . N11 . C55 . 117.5(11) yes
C51 . N11 . C55 . 123.3(12) yes
Co2 . N12 . C56 . 110.5(11) yes
Co2 . N12 . C60 . 124.6(9) yes
C56 . N12 . C60 . 124.9(13) yes
Co3 . N13 . C61 . 127.4(8) yes
Co3 . N13 . C65 . 112.4(7) yes
C61 . N13 . C65 . 120.1(10) yes
Co3 . N14 . C66 . 116.8(8) yes
Co3 . N14 . C70 . 119.4(7) yes
C66 . N14 . C70 . 123.8(9) yes
Co3 . N15 . C71 . 114.3(8) yes
Co3 . N15 . C75 . 126.2(10) yes
C71 . N15 . C75 . 119.5(11) yes
Co3 . N16 . C76 . 127.1(7) yes
Co3 . N16 . C80 . 113.6(6) yes
C76 . N16 . C80 . 119.2(8) yes
Co3 . N17 . C81 . 119.8(6) yes
Co3 . N17 . C85 . 118.7(8) yes
C81 . N17 . C85 . 121.4(9) yes
Co3 . N18 . C86 . 112.4(7) yes
Co3 . N18 . C90 . 126.1(9) yes
C86 . N18 . C90 . 121.2(10) yes
N1 . C1 . C2 . 120.9(9) yes
N1 . C1 . H11 . 119.6 no
C2 . C1 . H11 . 119.5 no
C1 . C2 . C3 . 119.5(10) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 121.5(9) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 116.9(9) yes
C3 . C4 . H41 . 121.5 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . N1 . 120.7(8) yes
C4 . C5 . C6 . 123.9(8) yes
N1 . C5 . C6 . 115.4(7) yes
C5 . C6 . N2 . 110.7(6) yes
C5 . C6 . C7 . 129.9(8) yes
N2 . C6 . C7 . 119.4(8) yes
C6 . C7 . C8 . 118.7(8) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 121.1(8) yes
C7 . C8 . O12 . 118.7(8) yes
C9 . C8 . O12 . 120.2(9) yes
C8 . C9 . C10 . 117.6(8) yes
C8 . C9 . H91 . 121.2 no
C10 . C9 . H91 . 121.2 no
C9 . C10 . N2 . 120.7(8) yes
C9 . C10 . C11 . 127.6(8) yes
N2 . C10 . C11 . 111.7(6) yes
C10 . C11 . N3 . 113.6(7) yes
C10 . C11 . C12 . 125.6(8) yes
N3 . C11 . C12 . 120.8(8) yes
C11 . C12 . C13 . 118.5(8) yes
C11 . C12 . H121 . 120.8 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C14 . 120.3(8) yes
C12 . C13 . H131 . 119.9 no
C14 . C13 . H131 . 119.8 no
C13 . C14 . C15 . 119.1(8) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . N3 . 121.7(8) yes
C14 . C15 . H151 . 119.1 no
N3 . C15 . H151 . 119.2 no
N4 . C16 . C17 . 120.4(8) yes
N4 . C16 . H161 . 119.9 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.5(8) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 119.4(8) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 118.0(8) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 121.0 no
C19 . C20 . N4 . 121.8(8) yes
C19 . C20 . C21 . 123.9(8) yes
N4 . C20 . C21 . 114.2(7) yes
C20 . C21 . N5 . 110.8(7) yes
C20 . C21 . C22 . 128.2(8) yes
N5 . C21 . C22 . 121.0(8) yes
C21 . C22 . C23 . 118.0(8) yes
C21 . C22 . H221 . 121.0 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 122.3(8) yes
C22 . C23 . O1 . 114.6(9) yes
C24 . C23 . O1 . 123.1(9) yes
C23 . C24 . C25 . 116.9(7) yes
C23 . C24 . H241 . 121.5 no
C25 . C24 . H241 . 121.6 no
C24 . C25 . N5 . 118.7(8) yes
C24 . C25 . C26 . 129.4(7) yes
N5 . C25 . C26 . 111.8(7) yes
C25 . C26 . N6 . 114.3(6) yes
C25 . C26 . C27 . 125.5(8) yes
N6 . C26 . C27 . 120.2(8) yes
C26 . C27 . C28 . 119.3(9) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 119.4(8) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 119.1(9) yes
C28 . C29 . H291 . 120.4 no
C30 . C29 . H291 . 120.5 no
C29 . C30 . N6 . 119.8(9) yes
C29 . C30 . H301 . 120.0 no
N6 . C30 . H301 . 120.2 no
N7 . C31 . C32 . 123.0(11) yes
N7 . C31 . H311 . 118.5 no
C32 . C31 . H311 . 118.5 no
C31 . C32 . C33 . 118.8(12) yes
C31 . C32 . H321 . 120.7 no
C33 . C32 . H321 . 120.6 no
C32 . C33 . C34 . 119.9(11) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 117.9(11) yes
C33 . C34 . H341 . 121.0 no
C35 . C34 . H341 . 121.1 no
C34 . C35 . N7 . 121.4(10) yes
C34 . C35 . C36 . 124.5(10) yes
N7 . C35 . C36 . 114.1(7) yes
C35 . C36 . N8 . 110.9(8) yes
C35 . C36 . C37 . 129.6(8) yes
N8 . C36 . C37 . 119.5(9) yes
C36 . C37 . C38 . 119.3(7) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 120.3 no
C37 . C38 . C39 . 119.8(8) yes
C37 . C38 . O4 . 116.8(7) yes
C39 . C38 . O4 . 123.5(8) yes
C38 . C39 . C40 . 118.0(8) yes
C38 . C39 . H391 . 121.0 no
C40 . C39 . H391 . 121.0 no
C39 . C40 . N8 . 120.4(7) yes
C39 . C40 . C41 . 127.4(7) yes
N8 . C40 . C41 . 112.3(7) yes
C40 . C41 . N9 . 113.3(7) yes
C40 . C41 . C42 . 124.5(8) yes
N9 . C41 . C42 . 122.1(7) yes
C41 . C42 . C43 . 118.4(8) yes
C41 . C42 . H421 . 120.8 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 120.1(8) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 120.0 no
C43 . C44 . C45 . 119.3(8) yes
C43 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . N9 . 121.9(8) yes
C44 . C45 . H451 . 119.0 no
N9 . C45 . H451 . 119.1 no
N10 . C46 . C47 . 122.9(10) yes
N10 . C46 . H461 . 118.6 no
C47 . C46 . H461 . 118.5 no
C46 . C47 . C48 . 117.7(11) yes
C46 . C47 . H471 . 121.2 no
C48 . C47 . H471 . 121.1 no
C47 . C48 . C49 . 117.5(13) yes
C47 . C48 . H481 . 121.3 no
C49 . C48 . H481 . 121.2 no
C48 . C49 . C50 . 120.8(11) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 119.5 no
N10 . C50 . C49 . 121.7(12) yes
N10 . C50 . C51 . 114.4(14) yes
C49 . C50 . C51 . 123.9(12) yes
C50 . C51 . N11 . 111.4(12) yes
C50 . C51 . C52 . 127.0(16) yes
N11 . C51 . C52 . 121.5(13) yes
C51 . C52 . C53 . 117.5(15) yes
C51 . C52 . H521 . 121.3 no
C53 . C52 . H521 . 121.2 no
C52 . C53 . C54 . 118.6(12) yes
C52 . C53 . O5 . 126.3(19) yes
C54 . C53 . O5 . 115.1(17) yes
C53 . C54 . C55 . 122.9(16) yes
C53 . C54 . H541 . 118.4 no
C55 . C54 . H541 . 118.7 no
C54 . C55 . N11 . 116.2(17) yes
C54 . C55 . C56 . 132.3(16) yes
N11 . C55 . C56 . 111.5(12) yes
C55 . C56 . N12 . 117.7(13) yes
C55 . C56 . C57 . 125.7(14) yes
N12 . C56 . C57 . 116.6(17) yes
C56 . C57 . C58 . 118.8(15) yes
C56 . C57 . H571 . 120.6 no
C58 . C57 . H571 . 120.6 no
C57 . C58 . C59 . 122.2(17) yes
C57 . C58 . H581 . 118.9 no
C59 . C58 . H581 . 118.9 no
C58 . C59 . C60 . 117.8(16) yes
C58 . C59 . H591 . 121.1 no
C60 . C59 . H591 . 121.0 no
C59 . C60 . N12 . 119.6(12) yes
C59 . C60 . H601 . 120.2 no
N12 . C60 . H601 . 120.2 no
N13 . C61 . C62 . 120.4(11) yes
N13 . C61 . H611 . 119.8 no
C62 . C61 . H611 . 119.8 no
C61 . C62 . C63 . 120.1(12) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 120.0 no
C62 . C63 . C64 . 119.7(12) yes
C62 . C63 . H631 . 120.2 no
C64 . C63 . H631 . 120.1 no
C63 . C64 . C65 . 119.6(11) yes
C63 . C64 . H641 . 120.1 no
C65 . C64 . H641 . 120.2 no
N13 . C65 . C64 . 119.9(10) yes
N13 . C65 . C66 . 113.5(9) yes
C64 . C65 . C66 . 126.5(10) yes
C65 . C66 . N14 . 113.9(9) yes
C65 . C66 . C67 . 127.9(9) yes
N14 . C66 . C67 . 118.2(10) yes
C66 . C67 . C68 . 119.2(9) yes
C66 . C67 . H671 . 120.4 no
C68 . C67 . H671 . 120.4 no
C67 . C68 . C69 . 120.0(10) yes
C67 . C68 . O8 . 124.8(9) yes
C69 . C68 . O8 . 115.1(10) yes
C68 . C69 . C70 . 119.0(11) yes
C68 . C69 . H691 . 120.6 no
C70 . C69 . H691 . 120.4 no
N14 . C70 . C69 . 119.9(10) yes
N14 . C70 . C71 . 110.5(12) yes
C69 . C70 . C71 . 129.6(12) yes
C70 . C71 . N15 . 114.1(12) yes
C70 . C71 . C72 . 123.4(14) yes
N15 . C71 . C72 . 122.5(12) yes
C71 . C72 . C73 . 118.2(17) yes
C71 . C72 . H721 . 120.9 no
C73 . C72 . H721 . 120.9 no
C72 . C73 . C74 . 118.6(17) yes
C72 . C73 . H731 . 120.7 no
C74 . C73 . H731 . 120.7 no
C73 . C74 . C75 . 120.7(13) yes
C73 . C74 . H741 . 119.6 no
C75 . C74 . H741 . 119.7 no
C74 . C75 . N15 . 119.6(14) yes
C74 . C75 . H751 . 120.1 no
N15 . C75 . H751 . 120.3 no
N16 . C76 . C77 . 122.5(10) yes
N16 . C76 . H761 . 118.8 no
C77 . C76 . H761 . 118.7 no
C76 . C77 . C78 . 118.6(10) yes
C76 . C77 . H771 . 120.7 no
C78 . C77 . H771 . 120.8 no
C77 . C78 . C79 . 118.9(10) yes
C77 . C78 . H781 . 120.5 no
C79 . C78 . H781 . 120.6 no
C78 . C79 . C80 . 118.7(10) yes
C78 . C79 . H791 . 120.6 no
C80 . C79 . H791 . 120.7 no
N16 . C80 . C79 . 121.9(8) yes
N16 . C80 . C81 . 114.2(8) yes
C79 . C80 . C81 . 123.9(9) yes
C80 . C81 . N17 . 110.7(8) yes
C80 . C81 . C82 . 127.9(9) yes
N17 . C81 . C82 . 121.4(8) yes
C81 . C82 . C83 . 118.2(10) yes
C81 . C82 . H821 . 120.9 no
C83 . C82 . H821 . 120.9 no
C82 . C83 . C84 . 119.7(10) yes
C82 . C83 . O9 . 124.1(11) yes
C84 . C83 . O9 . 116.2(10) yes
C83 . C84 . C85 . 120.4(10) yes
C83 . C84 . H841 . 119.8 no
C85 . C84 . H841 . 119.8 no
N17 . C85 . C84 . 118.7(11) yes
N17 . C85 . C86 . 109.6(11) yes
C84 . C85 . C86 . 131.7(11) yes
C85 . C86 . N18 . 116.2(9) yes
C85 . C86 . C87 . 121.8(13) yes
N18 . C86 . C87 . 121.8(13) yes
C86 . C87 . C88 . 119.2(15) yes
C86 . C87 . H871 . 120.4 no
C88 . C87 . H871 . 120.3 no
C87 . C88 . C89 . 117.3(12) yes
C87 . C88 . H881 . 121.5 no
C89 . C88 . H881 . 121.2 no
C88 . C89 . C90 . 119.9(13) yes
C88 . C89 . H891 . 120.2 no
C90 . C89 . H891 . 119.9 no
C89 . C90 . N18 . 120.5(14) yes
C89 . C90 . H901 . 119.7 no
N18 . C90 . H901 . 119.8 no
C92 . C91 . O1 . 104.0(8) yes
C92 . C91 . H911 . 110.7 no
O1 . C91 . H911 . 110.8 no
C92 . C91 . H912 . 110.9 no
O1 . C91 . H912 . 110.7 no
H911 . C91 . H912 . 109.7 no
C91 . C92 . O2 . 110.6(10) yes
C91 . C92 . H921 . 109.2 no
O2 . C92 . H921 . 109.0 no
C91 . C92 . H922 . 109.1 no
O2 . C92 . H922 . 109.0 no
H921 . C92 . H922 . 109.8 no
C94 . C93 . O2 . 114.9(9) yes
C94 . C93 . H931 . 108.2 no
O2 . C93 . H931 . 108.0 no
C94 . C93 . H932 . 108.0 no
O2 . C93 . H932 . 108.1 no
H931 . C93 . H932 . 109.7 no
C93 . C94 . O3 . 108.9(11) yes
C93 . C94 . H941 . 109.4 no
O3 . C94 . H941 . 109.6 no
C93 . C94 . H942 . 109.6 no
O3 . C94 . H942 . 109.5 no
H941 . C94 . H942 . 109.8 no
C96 . C95 . O3 . 109.2(8) yes
C96 . C95 . H951 . 109.4 no
O3 . C95 . H951 . 109.5 no
C96 . C95 . H952 . 109.5 no
O3 . C95 . H952 . 109.4 no
H951 . C95 . H952 . 109.8 no
C95 . C96 . O4 . 109.0(7) yes
C95 . C96 . H961 . 109.6 no
O4 . C96 . H961 . 109.5 no
C95 . C96 . H962 . 109.4 no
O4 . C96 . H962 . 109.5 no
H961 . C96 . H962 . 109.8 no
C98 . C97 . O5 . 110.7(19) yes
C98 . C97 . H971 . 109.3 no
O5 . C97 . H971 . 109.0 no
C98 . C97 . H972 . 109.0 no
O5 . C97 . H972 . 108.8 no
H971 . C97 . H972 . 110.0 no
C97 . C98 . O6 . 111.7(15) yes
C97 . C98 . O106 . 109.9(19) yes
O6 . C98 . O106 . 16(3) yes
C97 . C98 . H981 . 108.5 no
O6 . C98 . H981 . 108.9 no
O106 . C98 . H981 . 122.7 no
C97 . C98 . H982 . 109.1 no
O6 . C98 . H982 . 108.9 no
O106 . C98 . H982 . 95.9 no
H981 . C98 . H982 . 109.6 no
C100 . C99 . O6 . 99.5(15) yes
C100 . C99 . O106 . 101.7(17) yes
O6 . C99 . O106 . 14(3) yes
C100 . C99 . H991 . 111.6 no
O6 . C99 . H991 . 111.6 no
O106 . C99 . H991 . 122.2 no
C100 . C99 . H992 . 112.3 no
O6 . C99 . H992 . 112.1 no
O106 . C99 . H992 . 98.8 no
H991 . C99 . H992 . 109.5 no
C99 . C100 . C199 . 60.9(18) yes
C99 . C100 . O7 . 115.7(15) yes
C199 . C100 . O7 . 127.1(18) yes
C99 . C100 . H1001 . 108.1 no
C199 . C100 . H1001 . 123.8 no
O7 . C100 . H1001 . 107.8 no
C99 . C100 . H1002 . 107.6 no
C199 . C100 . H1002 . 46.7 no
O7 . C100 . H1002 . 107.8 no
H1001 . C100 . H1002 . 109.8 no
C99 . C100 . H1003 . 137.0 no
C199 . C100 . H1003 . 105.1 no
O7 . C100 . H1003 . 105.0 no
H1001 . C100 . H1003 . 42.7 no
H1002 . C100 . H1003 . 70.5 no
C99 . C100 . H1004 . 48.0 no
C199 . C100 . H1004 . 104.8 no
O7 . C100 . H1004 . 104.7 no
H1001 . C100 . H1004 . 67.8 no
H1002 . C100 . H1004 . 146.2 no
H1003 . C100 . H1004 . 109.7 no
C102 . C101 . O7 . 108.2(10) yes
C102 . C101 . H1011 . 109.7 no
O7 . C101 . H1011 . 109.7 no
C102 . C101 . H1012 . 109.9 no
O7 . C101 . H1012 . 109.7 no
H1011 . C101 . H1012 . 109.7 no
C101 . C102 . O8 . 105.5(8) yes
C101 . C102 . H1021 . 110.3 no
O8 . C102 . H1021 . 110.3 no
C101 . C102 . H1022 . 110.5 no
O8 . C102 . H1022 . 110.5 no
H1021 . C102 . H1022 . 109.7 no
C104 . C103 . O9 . 111.1(10) yes
C104 . C103 . H1031 . 109.0 no
O9 . C103 . H1031 . 108.9 no
C104 . C103 . H1032 . 109.2 no
O9 . C103 . H1032 . 108.9 no
H1031 . C103 . H1032 . 109.8 no
C103 . C104 . O10 . 115.6(13) yes
C103 . C104 . H1041 . 108.0 no
O10 . C104 . H1041 . 107.9 no
C103 . C104 . H1042 . 107.7 no
O10 . C104 . H1042 . 107.8 no
H1041 . C104 . H1042 . 109.8 no
C106 . C105 . C206 . 49.7(15) yes
C106 . C105 . O10 . 114.0(18) yes
C206 . C105 . O10 . 111.8(15) yes
C106 . C105 . H1051 . 108.3 no
C206 . C105 . H1051 . 139.6 no
O10 . C105 . H1051 . 108.3 no
C106 . C105 . H1052 . 108.3 no
C206 . C105 . H1052 . 62.0 no
O10 . C105 . H1052 . 108.2 no
H1051 . C105 . H1052 . 109.6 no
C106 . C105 . H1053 . 61.2 no
C206 . C105 . H1053 . 108.9 no
O10 . C105 . H1053 . 108.9 no
H1051 . C105 . H1053 . 51.5 no
H1052 . C105 . H1053 . 142.3 no
C106 . C105 . H1054 . 136.8 no
C206 . C105 . H1054 . 108.8 no
O10 . C105 . H1054 . 108.8 no
H1051 . C105 . H1054 . 61.1 no
H1052 . C105 . H1054 . 50.9 no
H1053 . C105 . H1054 . 109.6 no
C105 . C106 . O11 . 101.4(17) yes
C105 . C106 . H1061 . 111.5 no
O11 . C106 . H1061 . 111.5 no
C105 . C106 . H1062 . 111.4 no
O11 . C106 . H1062 . 111.3 no
H1061 . C106 . H1062 . 109.5 no
C108 . C107 . O11 . 93.5(16) yes
C108 . C107 . O111 . 108.4(17) yes
O11 . C107 . O111 . 25.8(15) yes
C108 . C107 . H1071 . 113.3 no
O11 . C107 . H1071 . 113.3 no
O111 . C107 . H1071 . 87.9 no
C108 . C107 . H1072 . 113.3 no
O11 . C107 . H1072 . 113.3 no
O111 . C107 . H1072 . 122.0 no
H1071 . C107 . H1072 . 109.6 no
C107 . C108 . O12 . 110.4(15) yes
C107 . C108 . H1081 . 109.2 no
O12 . C108 . H1081 . 109.4 no
C107 . C108 . H1082 . 109.1 no
O12 . C108 . H1082 . 109.2 no
H1081 . C108 . H1082 . 109.6 no
C100 . C199 . O106 . 108(3) yes
C100 . C199 . H1991 . 109.8 no
O106 . C199 . H1991 . 109.8 no
C100 . C199 . H1992 . 110.2 no
O106 . C199 . H1992 . 110.1 no
H1991 . C199 . H1992 . 109.5 no
C105 . C206 . O111 . 106(2) yes
C105 . C206 . H2061 . 110.3 no
O111 . C206 . H2061 . 110.2 no
C105 . C206 . H2062 . 110.4 no
O111 . C206 . H2062 . 110.3 no
H2061 . C206 . H2062 . 109.5 no
C208 . C207 . O111 . 117(2) yes
C208 . C207 . H2071 . 107.4 no
O111 . C207 . H2071 . 107.6 no
C208 . C207 . H2072 . 107.5 no
O111 . C207 . H2072 . 107.6 no
H2071 . C207 . H2072 . 109.5 no
C207 . C208 . O12 . 103.5(18) yes
C207 . C208 . H2081 . 110.9 no
O12 . C208 . H2081 . 110.9 no
C207 . C208 . H2082 . 111.0 no
O12 . C208 . H2082 . 111.0 no
H2081 . C208 . H2082 . 109.4 no
C91 . O1 . C23 . 119.0(9) yes
C93 . O2 . C92 . 116.2(8) yes
C94 . O3 . C95 . 112.3(9) yes
C96 . O4 . C38 . 118.4(6) yes
C97 . O5 . C53 . 117.7(16) yes
C99 . O6 . C98 . 94.9(14) yes
C101 . O7 . C100 . 116.1(13) yes
C102 . O8 . C68 . 118.0(8) yes
C103 . O9 . C83 . 118.3(8) yes
C105 . O10 . C104 . 116.9(11) yes
C106 . O11 . C107 . 100.2(19) yes
C108 . O12 . C208 . 110.5(13) yes
C108 . O12 . C8 . 125.6(10) yes
C208 . O12 . C8 . 121.8(12) yes
C199 . O106 . C98 . 139(4) yes
C199 . O106 . C99 . 57(2) yes
C98 . O106 . C99 . 89(2) yes
C206 . O111 . C207 . 146(2) yes
C206 . O111 . C107 . 88.5(18) yes
C207 . O111 . C107 . 58.0(19) yes
F1 . P1 . F2 . 179.475 yes
F1 . P1 . F3 . 89.054(3) yes
F2 . P1 . F3 . 90.963(3) yes
F1 . P1 . F4 . 88.997(3) yes
F2 . P1 . F4 . 90.979(3) yes
F3 . P1 . F4 . 177.910 yes
F1 . P1 . F5 . 89.644(3) yes
F2 . P1 . F5 . 90.881(3) yes
F3 . P1 . F5 . 90.980 yes
F4 . P1 . F5 . 89.764 yes
F1 . P1 . F6 . 89.073 yes
F2 . P1 . F6 . 90.402 yes
F3 . P1 . F6 . 90.041 yes
F4 . P1 . F6 . 89.172 yes
F5 . P1 . F6 . 178.347 yes
F11 . P2 . F12 . 177.659 yes
F11 . P2 . F13 . 90.275(3) yes
F12 . P2 . F13 . 92.034(3) yes
F11 . P2 . F14 . 88.747(3) yes
F12 . P2 . F14 . 88.943(3) yes
F13 . P2 . F14 . 179.006 yes
F11 . P2 . F15 . 89.615 yes
F12 . P2 . F15 . 90.752 yes
F13 . P2 . F15 . 90.524(3) yes
F14 . P2 . F15 . 89.650(3) yes
F11 . P2 . F16 . 89.765 yes
F12 . P2 . F16 . 89.819 yes
F13 . P2 . F16 . 90.676(3) yes
F14 . P2 . F16 . 89.140(3) yes
F15 . P2 . F16 . 178.653 yes
F21 . P3 . F22 . 179.540 yes
F21 . P3 . F23 . 90.025(3) yes
F22 . P3 . F23 . 89.568(3) yes
F21 . P3 . F24 . 90.634 yes
F22 . P3 . F24 . 89.771 yes
F23 . P3 . F24 . 179.163 yes
F21 . P3 . F25 . 89.777(3) yes
F22 . P3 . F25 . 90.004(3) yes
F23 . P3 . F25 . 89.327 yes
F24 . P3 . F25 . 90.160 yes
F21 . P3 . F26 . 90.709(3) yes
F22 . P3 . F26 . 89.504(3) yes
F23 . P3 . F26 . 89.826 yes
F24 . P3 . F26 . 90.681 yes
F25 . P3 . F26 . 179.023 yes
F31 . P4 . F32 . 177.489 yes
F31 . P4 . F33 . 90.090(3) yes
F32 . P4 . F33 . 89.987(3) yes
F31 . P4 . F34 . 90.266(3) yes
F32 . P4 . F34 . 89.928(3) yes
F33 . P4 . F34 . 173.813 yes
F31 . P4 . F35 . 90.493 yes
F32 . P4 . F35 . 92.015(3) yes
F33 . P4 . F35 . 85.811 yes
F34 . P4 . F35 . 88.009 yes
F31 . P4 . F36 . 90.009(3) yes
F32 . P4 . F36 . 87.499(3) yes
F33 . P4 . F36 . 98.617 yes
F34 . P4 . F36 . 87.560 yes
F35 . P4 . F36 . 175.543 yes
F41 . P5 . F42 . 170.501 yes
F41 . P5 . F43 . 82.376 yes
F42 . P5 . F43 . 105.699 yes
F41 . P5 . F44 . 86.930(3) yes
F42 . P5 . F44 . 85.181 yes
F43 . P5 . F44 . 169.008 yes
F41 . P5 . F45 . 87.602 yes
F42 . P5 . F45 . 87.155 yes
F43 . P5 . F45 . 91.793 yes
F44 . P5 . F45 . 90.289(3) yes
F41 . P5 . F46 . 91.146 yes
F42 . P5 . F46 . 93.695 yes
F43 . P5 . F46 . 90.795 yes
F44 . P5 . F46 . 86.868(3) yes
F45 . P5 . F46 . 176.952 yes
F53 2_766 P6 . F51 2_766 92.0(7) yes
F53 2_766 P6 . F55 2_766 92.4(3) yes
F51 2_766 P6 . F55 2_766 89.4(6) yes
F53 2_766 P6 . F51 . 88.0(7) yes
F51 2_766 P6 . F51 . 179.993 yes
F55 2_766 P6 . F51 . 90.6(6) yes
F53 2_766 P6 . F53 . 179.993 yes
F51 2_766 P6 . F53 . 88.0(7) yes
F55 2_766 P6 . F53 . 87.6(3) yes
F51 . P6 . F53 . 92.0(7) yes
F53 2_766 P6 . F55 . 87.6(3) yes
F51 2_766 P6 . F55 . 90.6(6) yes
F55 2_766 P6 . F55 . 179.993 yes
F51 . P6 . F55 . 89.4(6) yes
F53 . P6 . F55 . 92.4(3) yes
F61 . P7 . F62 . 179.4(3) yes
F61 . P7 . F63 . 90.8(4) yes
F62 . P7 . F63 . 88.8(3) yes
F61 . P7 . F64 . 90.3(3) yes
F62 . P7 . F64 . 90.0(3) yes
F63 . P7 . F64 . 178.3(4) yes
F61 . P7 . F65 . 88.7(4) yes
F62 . P7 . F65 . 90.8(4) yes
F63 . P7 . F65 . 87.6(3) yes
F64 . P7 . F65 . 91.2(3) yes
F61 . P7 . F66 . 92.0(4) yes
F62 . P7 . F66 . 88.5(4) yes
F63 . P7 . F66 . 91.7(4) yes
F64 . P7 . F66 . 89.5(4) yes
F65 . P7 . F66 . 179.0(4) yes
F71 . P8 . F72 . 179.2(4) yes
F71 . P8 . F73 . 89.9(3) yes
F72 . P8 . F73 . 89.7(3) yes
F71 . P8 . F74 . 89.9(3) yes
F72 . P8 . F74 . 90.5(3) yes
F73 . P8 . F74 . 178.3(4) yes
F71 . P8 . F75 . 89.9(3) yes
F72 . P8 . F75 . 90.8(3) yes
F73 . P8 . F75 . 89.9(3) yes
F74 . P8 . F75 . 91.8(3) yes
F71 . P8 . F76 . 90.5(3) yes
F72 . P8 . F76 . 88.8(3) yes
F73 . P8 . F76 . 89.3(3) yes
F74 . P8 . F76 . 89.0(3) yes
F75 . P8 . F76 . 179.1(3) yes
F81 . P9 . F82 . 178.9(6) yes
F81 . P9 . F83 . 91.2(6) yes
F82 . P9 . F83 . 87.8(6) yes
F81 . P9 . F84 . 90.0(6) yes
F82 . P9 . F84 . 91.0(5) yes
F83 . P9 . F84 . 177.7(4) yes
F81 . P9 . F85 . 88.7(4) yes
F82 . P9 . F85 . 91.7(4) yes
F83 . P9 . F85 . 89.2(4) yes
F84 . P9 . F85 . 92.8(4) yes
F81 . P9 . F86 . 91.7(4) yes
F82 . P9 . F86 . 87.9(3) yes
F83 . P9 . F86 . 89.8(4) yes
F84 . P9 . F86 . 88.2(4) yes
F85 . P9 . F86 . 178.9(4) yes
F91 . P10 . F92 . 178.3(5) yes
F91 . P10 . F93 . 88.6(4) yes
F92 . P10 . F93 . 92.6(5) yes
F91 . P10 . F94 . 88.6(4) yes
F92 . P10 . F94 . 90.2(5) yes
F93 . P10 . F94 . 176.8(5) yes
F91 . P10 . F95 . 89.0(6) yes
F92 . P10 . F95 . 92.2(6) yes
F93 . P10 . F95 . 91.5(6) yes
F94 . P10 . F95 . 90.0(7) yes
F91 . P10 . F96 . 89.1(4) yes
F92 . P10 . F96 . 89.6(5) yes
F93 . P10 . F96 . 89.0(4) yes
F94 . P10 . F96 . 89.4(6) yes
F95 . P10 . F96 . 178.1(6) yes
F101 . P11 . F102 . 179.4(6) yes
F101 . P11 . F103 . 92.8(7) yes
F102 . P11 . F103 . 87.4(6) yes
F101 . P11 . F104 . 90.0(6) yes
F102 . P11 . F104 . 89.9(5) yes
F103 . P11 . F104 . 177.2(6) yes
F101 . P11 . F105 . 89.3(6) yes
F102 . P11 . F105 . 90.1(5) yes
F103 . P11 . F105 . 89.7(5) yes
F104 . P11 . F105 . 90.2(4) yes
F101 . P11 . F106 . 93.7(6) yes
F102 . P11 . F106 . 86.9(6) yes
F103 . P11 . F106 . 90.6(5) yes
F104 . P11 . F106 . 89.3(5) yes
F105 . P11 . F106 . 176.9(6) yes
F111 . P12 . F112 . 178.6(7) yes
F111 . P12 . F113 . 91.1(6) yes
F112 . P12 . F113 . 89.8(5) yes
F111 . P12 . F114 . 92.0(7) yes
F112 . P12 . F114 . 87.1(6) yes
F113 . P12 . F114 . 175.4(6) yes
F111 . P12 . F115 . 90.1(7) yes
F112 . P12 . F115 . 91.0(5) yes
F113 . P12 . F115 . 91.6(5) yes
F114 . P12 . F115 . 91.9(7) yes
F111 . P12 . F116 . 93.9(6) yes
F112 . P12 . F116 . 85.1(4) yes
F113 . P12 . F116 . 84.9(5) yes
F114 . P12 . F116 . 91.5(7) yes
F115 . P12 . F116 . 174.7(6) yes
N501 . C501 . C502 . 167(2) yes
C501 . C502 . H5021 . 109.5 no
C501 . C502 . H5022 . 109.4 no
H5021 . C502 . H5022 . 109.7 no
C501 . C502 . H5023 . 109.2 no
H5021 . C502 . H5023 . 109.5 no
H5022 . C502 . H5023 . 109.4 no
N502 . C503 . C504 . 166(2) yes
C503 . C504 . H5041 . 109.3 no
C503 . C504 . H5042 . 109.2 no
H5041 . C504 . H5042 . 109.8 no
C503 . C504 . H5043 . 109.1 no
H5041 . C504 . H5043 . 109.7 no
H5042 . C504 . H5043 . 109.7 no
N503 . C505 . C506 . 170(3) yes
C505 . C506 . H5061 . 109.3 no
C505 . C506 . H5062 . 109.2 no
H5061 . C506 . H5062 . 109.5 no
C505 . C506 . H5063 . 109.4 no
H5061 . C506 . H5063 . 109.7 no
H5062 . C506 . H5063 . 109.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.961(6) yes
Co1 . N2 . 1.879(6) yes
Co1 . N3 . 1.964(6) yes
Co1 . N4 . 1.957(6) yes
Co1 . N5 . 1.874(6) yes
Co1 . N6 . 1.955(6) yes
Co2 . N7 . 1.950(7) yes
Co2 . N8 . 1.879(7) yes
Co2 . N9 . 1.951(6) yes
Co2 . N10 . 1.931(10) yes
Co2 . N11 . 1.887(10) yes
Co2 . N12 . 1.990(11) yes
Co3 . N13 . 1.981(9) yes
Co3 . N14 . 1.882(8) yes
Co3 . N15 . 1.948(10) yes
Co3 . N16 . 1.945(7) yes
Co3 . N17 . 1.864(9) yes
Co3 . N18 . 1.953(8) yes
N1 . C1 . 1.320(10) yes
N1 . C5 . 1.360(10) yes
N2 . C6 . 1.349(9) yes
N2 . C10 . 1.346(10) yes
N3 . C11 . 1.376(10) yes
N3 . C15 . 1.310(9) yes
N4 . C16 . 1.331(9) yes
N4 . C20 . 1.342(10) yes
N5 . C21 . 1.351(10) yes
N5 . C25 . 1.353(9) yes
N6 . C26 . 1.370(10) yes
N6 . C30 . 1.322(10) yes
N7 . C31 . 1.319(13) yes
N7 . C35 . 1.352(12) yes
N8 . C36 . 1.339(10) yes
N8 . C40 . 1.338(10) yes
N9 . C41 . 1.364(10) yes
N9 . C45 . 1.326(11) yes
N10 . C46 . 1.324(13) yes
N10 . C50 . 1.348(14) yes
N11 . C51 . 1.282(16) yes
N11 . C55 . 1.374(17) yes
N12 . C56 . 1.375(15) yes
N12 . C60 . 1.301(17) yes
N13 . C61 . 1.305(13) yes
N13 . C65 . 1.390(12) yes
N14 . C66 . 1.358(12) yes
N14 . C70 . 1.347(13) yes
N15 . C71 . 1.365(16) yes
N15 . C75 . 1.356(14) yes
N16 . C76 . 1.335(12) yes
N16 . C80 . 1.381(12) yes
N17 . C81 . 1.350(12) yes
N17 . C85 . 1.386(13) yes
N18 . C86 . 1.372(16) yes
N18 . C90 . 1.285(14) yes
C1 . C2 . 1.371(13) yes
C1 . H11 . 1.047 no
C2 . C3 . 1.338(16) yes
C2 . H21 . 1.048 no
C3 . C4 . 1.388(16) yes
C3 . H31 . 1.048 no
C4 . C5 . 1.383(12) yes
C4 . H41 . 1.047 no
C5 . C6 . 1.476(12) yes
C6 . C7 . 1.347(11) yes
C7 . C8 . 1.393(13) yes
C7 . H71 . 1.048 no
C8 . C9 . 1.390(12) yes
C8 . O12 . 1.347(10) yes
C9 . C10 . 1.348(11) yes
C9 . H91 . 1.048 no
C10 . C11 . 1.472(11) yes
C11 . C12 . 1.376(11) yes
C12 . C13 . 1.368(13) yes
C12 . H121 . 1.049 no
C13 . C14 . 1.365(13) yes
C13 . H131 . 1.048 no
C14 . C15 . 1.381(11) yes
C14 . H141 . 1.048 no
C15 . H151 . 1.048 no
C16 . C17 . 1.397(11) yes
C16 . H161 . 1.047 no
C17 . C18 . 1.344(13) yes
C17 . H171 . 1.048 no
C18 . C19 . 1.393(12) yes
C18 . H181 . 1.048 no
C19 . C20 . 1.389(11) yes
C19 . H191 . 1.048 no
C20 . C21 . 1.486(11) yes
C21 . C22 . 1.346(11) yes
C22 . C23 . 1.361(13) yes
C22 . H221 . 1.047 no
C23 . C24 . 1.426(13) yes
C23 . O1 . 1.357(10) yes
C24 . C25 . 1.383(11) yes
C24 . H241 . 1.047 no
C25 . C26 . 1.454(12) yes
C26 . C27 . 1.361(12) yes
C27 . C28 . 1.387(15) yes
C27 . H271 . 1.047 no
C28 . C29 . 1.398(15) yes
C28 . H281 . 1.048 no
C29 . C30 . 1.390(12) yes
C29 . H291 . 1.047 no
C30 . H301 . 1.048 no
C31 . C32 . 1.366(16) yes
C31 . H311 . 1.047 no
C32 . C33 . 1.336(18) yes
C32 . H321 . 1.048 no
C33 . C34 . 1.417(18) yes
C33 . H331 . 1.049 no
C34 . C35 . 1.360(14) yes
C34 . H341 . 1.047 no
C35 . C36 . 1.486(14) yes
C36 . C37 . 1.360(13) yes
C37 . C38 . 1.386(12) yes
C37 . H371 . 1.049 no
C38 . C39 . 1.407(11) yes
C38 . O4 . 1.320(9) yes
C39 . C40 . 1.361(11) yes
C39 . H391 . 1.048 no
C40 . C41 . 1.468(11) yes
C41 . C42 . 1.375(11) yes
C42 . C43 . 1.380(12) yes
C42 . H421 . 1.047 no
C43 . C44 . 1.347(13) yes
C43 . H431 . 1.047 no
C44 . C45 . 1.396(13) yes
C44 . H441 . 1.048 no
C45 . H451 . 1.047 no
C46 . C47 . 1.378(17) yes
C46 . H461 . 1.048 no
C47 . C48 . 1.407(16) yes
C47 . H471 . 1.047 no
C48 . C49 . 1.400(18) yes
C48 . H481 . 1.047 no
C49 . C50 . 1.331(18) yes
C49 . H491 . 1.046 no
C50 . C51 . 1.472(18) yes
C51 . C52 . 1.405(16) yes
C52 . C53 . 1.39(2) yes
C52 . H521 . 1.046 no
C53 . C54 . 1.36(2) yes
C53 . O5 . 1.331(15) yes
C54 . C55 . 1.37(2) yes
C54 . H541 . 1.047 no
C55 . C56 . 1.42(2) yes
C56 . C57 . 1.42(2) yes
C57 . C58 . 1.37(2) yes
C57 . H571 . 1.047 no
C58 . C59 . 1.37(2) yes
C58 . H581 . 1.048 no
C59 . C60 . 1.410(19) yes
C59 . H591 . 1.046 no
C60 . H601 . 1.048 no
C61 . C62 . 1.395(17) yes
C61 . H611 . 1.048 no
C62 . C63 . 1.365(18) yes
C62 . H621 . 1.048 no
C63 . C64 . 1.350(16) yes
C63 . H631 . 1.047 no
C64 . C65 . 1.380(14) yes
C64 . H641 . 1.048 no
C65 . C66 . 1.462(14) yes
C66 . C67 . 1.370(13) yes
C67 . C68 . 1.397(14) yes
C67 . H671 . 1.047 no
C68 . C69 . 1.407(13) yes
C68 . O8 . 1.332(12) yes
C69 . C70 . 1.339(15) yes
C69 . H691 . 1.047 no
C70 . C71 . 1.479(16) yes
C71 . C72 . 1.34(2) yes
C72 . C73 . 1.40(2) yes
C72 . H721 . 1.046 no
C73 . C74 . 1.38(3) yes
C73 . H731 . 1.046 no
C74 . C75 . 1.36(2) yes
C74 . H741 . 1.049 no
C75 . H751 . 1.045 no
C76 . C77 . 1.367(15) yes
C76 . H761 . 1.048 no
C77 . C78 . 1.421(17) yes
C77 . H771 . 1.047 no
C78 . C79 . 1.404(15) yes
C78 . H781 . 1.049 no
C79 . C80 . 1.363(14) yes
C79 . H791 . 1.048 no
C80 . C81 . 1.445(12) yes
C81 . C82 . 1.359(13) yes
C82 . C83 . 1.396(14) yes
C82 . H821 . 1.047 no
C83 . C84 . 1.409(16) yes
C83 . O9 . 1.340(13) yes
C84 . C85 . 1.342(16) yes
C84 . H841 . 1.048 no
C85 . C86 . 1.458(17) yes
C86 . C87 . 1.368(15) yes
C87 . C88 . 1.38(2) yes
C87 . H871 . 1.047 no
C88 . C89 . 1.43(2) yes
C88 . H881 . 1.048 no
C89 . C90 . 1.40(2) yes
C89 . H891 . 1.049 no
C90 . H901 . 1.048 no
C91 . C92 . 1.598(16) yes
C91 . O1 . 1.365(12) yes
C91 . H911 . 1.048 no
C91 . H912 . 1.049 no
C92 . O2 . 1.412(15) yes
C92 . H921 . 1.048 no
C92 . H922 . 1.048 no
C93 . C94 . 1.449(17) yes
C93 . O2 . 1.424(14) yes
C93 . H931 . 1.049 no
C93 . H932 . 1.048 no
C94 . O3 . 1.451(11) yes
C94 . H941 . 1.048 no
C94 . H942 . 1.048 no
C95 . C96 . 1.500(13) yes
C95 . O3 . 1.393(12) yes
C95 . H951 . 1.048 no
C95 . H952 . 1.049 no
C96 . O4 . 1.452(11) yes
C96 . H961 . 1.048 no
C96 . H962 . 1.048 no
C97 . C98 . 1.42(2) yes
C97 . O5 . 1.42(2) yes
C97 . H971 . 1.045 no
C97 . H972 . 1.048 no
C98 . O6 . 1.466(10) yes
C98 . O106 . 1.473(10) yes
C98 . H981 . 1.050 no
C98 . H982 . 1.048 no
C99 . C100 . 1.451(17) yes
C99 . O6 . 1.475(10) yes
C99 . O106 . 1.61(6) yes
C99 . H991 . 1.055 no
C99 . H992 . 1.045 no
C100 . C199 . 1.472(19) yes
C100 . O7 . 1.337(15) yes
C100 . H1001 . 1.047 no
C100 . H1002 . 1.049 no
C100 . H1003 . 1.047 no
C100 . H1004 . 1.051 no
C101 . C102 . 1.481(16) yes
C101 . O7 . 1.418(14) yes
C101 . H1011 . 1.049 no
C101 . H1012 . 1.048 no
C102 . O8 . 1.434(11) yes
C102 . H1021 . 1.049 no
C102 . H1022 . 1.047 no
C103 . C104 . 1.485(18) yes
C103 . O9 . 1.471(16) yes
C103 . H1031 . 1.048 no
C103 . H1032 . 1.048 no
C104 . O10 . 1.274(18) yes
C104 . H1041 . 1.048 no
C104 . H1042 . 1.048 no
C105 . C106 . 1.508(18) yes
C105 . C206 . 1.462(18) yes
C105 . O10 . 1.428(16) yes
C105 . H1051 . 1.049 no
C105 . H1052 . 1.050 no
C105 . H1053 . 1.049 no
C105 . H1054 . 1.049 no
C106 . O11 . 1.475(10) yes
C106 . H1061 . 1.049 no
C106 . H1062 . 1.050 no
C107 . C108 . 1.499(17) yes
C107 . O11 . 1.464(10) yes
C107 . O111 . 1.67(3) yes
C107 . H1071 . 1.050 no
C107 . H1072 . 1.049 no
C108 . O12 . 1.467(9) yes
C108 . H1081 . 1.048 no
C108 . H1082 . 1.050 no
C199 . O106 . 1.474(10) yes
C199 . H1991 . 1.051 no
C199 . H1992 . 1.049 no
C206 . O111 . 1.482(10) yes
C206 . H2061 . 1.050 no
C206 . H2062 . 1.049 no
C207 . C208 . 1.505(18) yes
C207 . O111 . 1.470(10) yes
C207 . H2071 . 1.050 no
C207 . H2072 . 1.050 no
C208 . O12 . 1.467(10) yes
C208 . H2081 . 1.052 no
C208 . H2082 . 1.049 no
P1 . F1 . 1.559 yes
P1 . F2 . 1.530 yes
P1 . F3 . 1.530 yes
P1 . F4 . 1.543 yes
P1 . F5 . 1.530 yes
P1 . F6 . 1.549 yes
P2 . F11 . 1.549 yes
P2 . F12 . 1.536 yes
P2 . F13 . 1.521 yes
P2 . F14 . 1.55944(5) yes
P2 . F15 . 1.542 yes
P2 . F16 . 1.547 yes
P3 . F21 . 1.532 yes
P3 . F22 . 1.541 yes
P3 . F23 . 1.550 yes
P3 . F24 . 1.540 yes
P3 . F25 . 1.550 yes
P3 . F26 . 1.542 yes
P4 . F31 . 1.53873(5) yes
P4 . F32 . 1.54055(5) yes
P4 . F33 . 1.545 yes
P4 . F34 . 1.541 yes
P4 . F35 . 1.538 yes
P4 . F36 . 1.545 yes
P5 . F41 . 1.561 yes
P5 . F42 . 1.561 yes
P5 . F43 . 1.505 yes
P5 . F44 . 1.527 yes
P5 . F45 . 1.545 yes
P5 . F46 . 1.570 yes
P6 . F53 2_766 1.551(6) yes
P6 . F51 2_766 1.548(17) yes
P6 . F55 2_766 1.542(6) yes
P6 . F51 . 1.548(17) yes
P6 . F53 . 1.551(6) yes
P6 . F55 . 1.542(6) yes
P7 . F61 . 1.571(6) yes
P7 . F62 . 1.592(6) yes
P7 . F63 . 1.578(6) yes
P7 . F64 . 1.595(6) yes
P7 . F65 . 1.596(6) yes
P7 . F66 . 1.568(6) yes
P8 . F71 . 1.593(5) yes
P8 . F72 . 1.600(5) yes
P8 . F73 . 1.606(6) yes
P8 . F74 . 1.584(6) yes
P8 . F75 . 1.593(6) yes
P8 . F76 . 1.602(6) yes
P9 . F81 . 1.554(7) yes
P9 . F82 . 1.576(7) yes
P9 . F83 . 1.542(8) yes
P9 . F84 . 1.557(7) yes
P9 . F85 . 1.570(6) yes
P9 . F86 . 1.596(6) yes
P10 . F91 . 1.612(8) yes
P10 . F92 . 1.566(9) yes
P10 . F93 . 1.571(7) yes
P10 . F94 . 1.561(8) yes
P10 . F95 . 1.521(10) yes
P10 . F96 . 1.580(8) yes
P11 . F101 . 1.527(9) yes
P11 . F102 . 1.534(9) yes
P11 . F103 . 1.564(8) yes
P11 . F104 . 1.573(8) yes
P11 . F105 . 1.583(8) yes
P11 . F106 . 1.541(8) yes
P12 . F111 . 1.525(8) yes
P12 . F112 . 1.577(7) yes
P12 . F113 . 1.596(9) yes
P12 . F114 . 1.534(10) yes
P12 . F115 . 1.569(10) yes
P12 . F116 . 1.638(10) yes
N501 . C501 . 1.161(16) yes
N502 . C503 . 1.213(17) yes
N503 . C505 . 1.218(17) yes
C501 . C502 . 1.490(10) yes
C502 . H5021 . 1.048 no
C502 . H5022 . 1.049 no
C502 . H5023 . 1.051 no
C503 . C504 . 1.486(10) yes
C504 . H5041 . 1.048 no
C504 . H5042 . 1.048 no
C504 . H5043 . 1.050 no
C505 . C506 . 1.511(10) yes
C506 . H5061 . 1.051 no
C506 . H5062 . 1.050 no
C506 . H5063 . 1.046 no
O501 . O502 . 1.22(4) yes
O503 . O504 . 0.94(6) yes
O508 . O509 . 1.51(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C54 . H541 . O6 2_776 152 1.05 2.55 3.51(2) yes
C54 . H541 . O106 2_776 153 1.05 2.48 3.45(2) yes
C57 . H571 . O6 2_776 147 1.05 2.37 3.30(2) yes
C100 . H1003 . N501 2_776 152 1.05 2.44 3.40(2) yes
C99 . H1004 . C101 . 129 1.08 2.36 3.16(2) yes
C199 . H1992 . C504 2_766 129 1.05 2.57 3.33(2) yes
C504 . H5041 . C16 . 144 1.05 2.27 3.17(2) yes
C504 . H5041 . C17 . 165 1.05 2.22 3.25(2) yes
C504 . H5042 . O508 . 128 1.05 2.32 3.08(2) yes
C504 . H5043 . N1 . 138 1.05 2.52 3.37(2) yes
C504 . H5043 . C3 . 150 1.05 2.48 3.43(2) yes
C504 . H5043 . C4 . 162 1.05 2.41 3.42(2) yes
C504 . H5043 . C5 . 152 1.05 2.42 3.38(2) yes
