#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:39:40 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040332.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_7040332
loop_
_publ_author_name
'Li, Ke'
'Lv, Xiu-Xiu'
'Shi, Lu-Lu'
'Liu, Lu'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 A new strategy to obtain tetranuclear cobalt(ii) metal-organic frameworks
 based on the [Co4(μ3-OH)2] cluster: synthesis, structures and
 properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15078
_journal_page_last               15088
_journal_paper_doi               10.1039/c6dt02895k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C96 H120 Co8 N12 O33, 6(H2 O), 2(O)'
_chemical_formula_sum            'C96 H138 Co8 N12 O41'
_chemical_formula_weight         2587.62
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.07.05 svn.r3305 for OlexSys, GUI svn.r5199)
;
_audit_update_record
;
2016-07-11 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.925(3)
_cell_angle_beta                 92.684(3)
_cell_angle_gamma                109.885(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4659(4)
_cell_length_b                   13.4443(5)
_cell_length_c                   17.4957(6)
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.2720
_cell_volume                     2698.45(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27913
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.799
_diffrn_reflns_theta_min         2.821
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bLOCK
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+5.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9203
_reflns_number_total             11472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02895k2.cif
_cod_data_source_block           1
_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/RSC/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 7040332--7040334.cif.

 Adding full bibliography for 7040332--7040334.cif.
;
_cod_original_cell_volume        2698.45(18)
_cod_database_code               7040332
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.626
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H13-O13
 0.9 with sigma of 0.02
 H14-O14
 0.9 with sigma of 0.02
 C13-C23A
 1.52 with sigma of 0.02
 H15A-O15
 0.9 with sigma of 0.02
 H15B-O15
 0.9 with sigma of 0.02
 H15A-H15B
 1.4 with sigma of 0.02
 H16A-O16
 0.9 with sigma of 0.02
 H16B-O16
 0.9 with sigma of 0.02
 H16A-H16B
 1.4 with sigma of 0.02
 H17C-O17
 0.9 with sigma of 0.02
 H17D-O17
 0.9 with sigma of 0.02
 H17C-H17D
 1.4 with sigma of 0.02
 H18A-O18
 0.9 with sigma of 0.02
 H18B-O18
 0.9 with sigma of 0.02
 H18A-H18B
 1.4 with sigma of 0.02
 H19A-O19
 0.9 with sigma of 0.02
 H19B-O19
 0.9 with sigma of 0.02
 H19A-H19B
 1.4 with sigma of 0.02
 H14-O12_$1
 2.3 with sigma of 0.02
 H14-Co4
 2.5 with sigma of 0.02
 H17C-O7_$2
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: O2A(0.6) O2B(0.4) O20(0.5) O21(0.5) O22(0.5) C23A(0.6) C23B(0.4)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C32(H32), C41(H41), C45(H45)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15C,H15D), C16(H16C,H16D),
 C17(H17A,H17B), C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C46(H46A,H46B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Co1 Co 0.02895(4) 0.62543(4) 0.00546(3) 0.01979(12) Uani 1 1 d . .
Co2 Co -0.03165(4) 0.48356(4) 0.16221(3) 0.01872(12) Uani 1 1 d . .
Co3 Co 0.02589(4) -0.03207(4) 0.30181(3) 0.02030(13) Uani 1 1 d . .
Co4 Co 0.01701(4) -0.22388(4) 0.41337(3) 0.01777(12) Uani 1 1 d D .
O1 O -0.0837(3) 0.5881(3) -0.10891(17) 0.0399(8) Uani 1 1 d . .
O2A O -0.0992(5) 0.6911(5) -0.0069(3) 0.0391(13) Uani 0.6 1 d . P
O2B O -0.2378(6) 0.5051(6) -0.0670(5) 0.040(2) Uani 0.4 1 d . P
O3 O -0.1701(2) 0.9741(2) -0.23867(16) 0.0315(6) Uani 1 1 d . .
O4 O -0.0907(2) 0.8626(2) -0.29379(16) 0.0303(6) Uani 1 1 d . .
O5 O -0.1527(3) 0.3372(2) 0.15277(16) 0.0410(8) Uani 1 1 d . .
O6 O -0.1515(2) 0.2528(2) 0.03190(15) 0.0294(6) Uani 1 1 d . .
O7 O -0.0899(2) -0.0713(2) 0.18923(15) 0.0272(6) Uani 1 1 d D .
O8 O -0.1339(2) -0.0110(2) 0.30316(14) 0.0270(6) Uani 1 1 d . .
O9 O 0.1677(2) -0.2609(2) 0.41028(14) 0.0247(6) Uani 1 1 d . .
O10 O 0.0927(2) -0.2599(2) 0.52008(15) 0.0255(6) Uani 1 1 d . .
O11 O 0.1388(2) -0.69980(19) 0.54210(15) 0.0228(6) Uani 1 1 d . .
O12 O 0.0834(2) -0.59953(19) 0.63187(14) 0.0233(6) Uani 1 1 d D .
O13 O -0.0777(2) 0.4980(2) 0.05041(13) 0.0183(5) Uani 1 1 d D .
H13 H -0.1527(17) 0.483(3) 0.045(2) 0.022 Uiso 1 1 d DR .
O14 O -0.0095(3) -0.1823(2) 0.31373(15) 0.0296(6) Uani 1 1 d D .
H14 H -0.050(3) -0.2622(14) 0.2836(10) 0.036 Uiso 1 1 d DR .
O15 O 0.0243(2) 0.4795(2) 0.27826(14) 0.0259(6) Uani 1 1 d D .
H15A H 0.014(4) 0.4159(19) 0.290(2) 0.031 Uiso 1 1 d DR .
H15B H -0.004(3) 0.513(3) 0.3148(19) 0.031 Uiso 1 1 d DR .
O16 O -0.1507(3) 0.5526(3) 0.20904(16) 0.0338(7) Uani 1 1 d D .
H16A H -0.158(4) 0.610(3) 0.195(2) 0.041 Uiso 1 1 d DR .
H16B H -0.150(4) 0.564(3) 0.2605(11) 0.041 Uiso 1 1 d DR .
O17 O 0.0327(5) 0.9416(3) 0.0506(3) 0.0837(15) Uani 1 1 d D .
H17C H -0.028(4) 0.953(5) 0.0701(19) 0.100 Uiso 1 1 d DR .
H17D H 0.004(5) 0.8688(19) 0.033(4) 0.100 Uiso 1 1 d DR .
O18 O 0.0147(4) 0.3078(3) 0.34406(19) 0.0478(9) Uani 1 1 d D .
H18A H -0.022(4) 0.289(4) 0.385(2) 0.057 Uiso 1 1 d DR .
H18B H 0.054(4) 0.264(4) 0.335(3) 0.057 Uiso 1 1 d DR .
O19 O -0.1867(5) -0.2910(3) 0.1444(3) 0.0798(15) Uani 1 1 d D .
H19A H -0.140(5) -0.294(5) 0.107(3) 0.096 Uiso 1 1 d DR .
H19B H -0.167(5) -0.2191(19) 0.162(4) 0.096 Uiso 1 1 d DR .
O20 O -0.4182(7) -0.3976(6) 0.1160(5) 0.068(2) Uani 0.5 1 d . P
O21 O -0.3265(7) 0.4252(7) 0.0692(5) 0.070(2) Uani 0.5 1 d . P
O22 O -0.0623(7) 0.7338(6) 0.0397(5) 0.0509(18) Uani 0.5 1 d . P
N1 N 0.1189(3) 0.6925(2) 0.11789(17) 0.0257(7) Uani 1 1 d . .
N2 N 0.0994(3) 0.6350(2) 0.17698(16) 0.0195(6) Uani 1 1 d . .
N3 N 0.2288(3) 0.7927(2) 0.22358(17) 0.0196(6) Uani 1 1 d . .
N4 N 0.8910(3) 0.9840(2) 0.58319(17) 0.0211(7) Uani 1 1 d . .
N5 N 0.9042(3) 1.0595(2) 0.53614(17) 0.0198(6) Uani 1 1 d . .
N6 N 0.7896(3) 0.9040(2) 0.47053(17) 0.0195(6) Uani 1 1 d . .
C1 C 0.4105(3) 0.8611(3) 0.3138(2) 0.0200(7) Uani 1 1 d . .
C2 C 0.4728(3) 0.9279(3) 0.3825(2) 0.0240(8) Uani 1 1 d . .
H2 H 0.4485 0.9826 0.4080 0.029 Uiso 1 1 calc R .
C3 C 0.5703(3) 0.9155(3) 0.4144(2) 0.0232(8) Uani 1 1 d . .
H3 H 0.6115 0.9621 0.4609 0.028 Uiso 1 1 calc R .
C4 C 0.6076(3) 0.8350(3) 0.3782(2) 0.0200(7) Uani 1 1 d . .
C5 C 0.5438(3) 0.7665(3) 0.3100(2) 0.0232(8) Uani 1 1 d . .
H5 H 0.5671 0.7107 0.2852 0.028 Uiso 1 1 calc R .
C6 C 0.4464(3) 0.7792(3) 0.2783(2) 0.0234(8) Uani 1 1 d . .
H6 H 0.4043 0.7319 0.2323 0.028 Uiso 1 1 calc R .
C7 C 0.3101(3) 0.8844(3) 0.2800(2) 0.0246(8) Uani 1 1 d . .
H7A H 0.2691 0.9052 0.3227 0.030 Uiso 1 1 calc R .
H7B H 0.3393 0.9459 0.2541 0.030 Uiso 1 1 calc R .
C8 C 0.7155(3) 0.8183(3) 0.4064(2) 0.0235(8) Uani 1 1 d . .
H8A H 0.6935 0.7493 0.4238 0.028 Uiso 1 1 calc R .
H8B H 0.7601 0.8129 0.3622 0.028 Uiso 1 1 calc R .
C9 C 0.1964(4) 0.7871(3) 0.1473(2) 0.0291(9) Uani 1 1 d . .
H9 H 0.2255 0.8429 0.1198 0.035 Uiso 1 1 calc R .
C10 C 0.1667(3) 0.6969(3) 0.2390(2) 0.0206(8) Uani 1 1 d . .
H10 H 0.1710 0.6770 0.2876 0.025 Uiso 1 1 calc R .
C11 C 0.8220(3) 0.8913(3) 0.5427(2) 0.0198(7) Uani 1 1 d . .
H11 H 0.7983 0.8259 0.5606 0.024 Uiso 1 1 calc R .
C12 C 0.8436(3) 1.0094(3) 0.4695(2) 0.0205(8) Uani 1 1 d . .
H12 H 0.8380 1.0417 0.4267 0.025 Uiso 1 1 calc R .
C13 C -0.2339(4) 0.6552(5) -0.1315(3) 0.0473(14) Uani 1 1 d D .
C14 C -0.3079(5) 0.5647(4) -0.1987(4) 0.0597(17) Uani 1 1 d . .
H14A H -0.3546 0.5029 -0.1777 0.072 Uiso 1 1 calc R .
H14B H -0.2581 0.5407 -0.2334 0.072 Uiso 1 1 calc R .
C15 C -0.3124(4) 0.6932(5) -0.0780(3) 0.0497(14) Uani 1 1 d . .
H15C H -0.3593 0.6335 -0.0552 0.060 Uiso 1 1 calc R .
H15D H -0.2657 0.7518 -0.0354 0.060 Uiso 1 1 calc R .
C16 C -0.1596(4) 0.7503(4) -0.1664(2) 0.0336(10) Uani 1 1 d . .
H16C H -0.1114 0.8089 -0.1243 0.040 Uiso 1 1 calc R .
H16D H -0.1093 0.7266 -0.2006 0.040 Uiso 1 1 calc R .
C17 C -0.3120(3) 0.6994(3) -0.2793(2) 0.0289(9) Uani 1 1 d . .
H17A H -0.3611 0.7252 -0.3099 0.035 Uiso 1 1 calc R .
H17B H -0.2627 0.6751 -0.3141 0.035 Uiso 1 1 calc R .
C18 C -0.3863(4) 0.6056(4) -0.2450(3) 0.0415(11) Uani 1 1 d . .
H18 H -0.4344 0.5465 -0.2879 0.050 Uiso 1 1 calc R .
C19 C -0.2379(3) 0.7912(3) -0.2132(2) 0.0218(8) Uani 1 1 d . .
C20 C -0.4635(4) 0.6430(4) -0.1910(3) 0.0407(11) Uani 1 1 d . .
H20A H -0.5138 0.6690 -0.2204 0.049 Uiso 1 1 calc R .
H20B H -0.5118 0.5825 -0.1694 0.049 Uiso 1 1 calc R .
C21 C -0.3900(4) 0.7329(4) -0.1253(2) 0.0336(10) Uani 1 1 d . .
H21 H -0.4406 0.7570 -0.0905 0.040 Uiso 1 1 calc R .
C22 C -0.3165(4) 0.8284(3) -0.1593(2) 0.0294(9) Uani 1 1 d . .
H22A H -0.2701 0.8875 -0.1170 0.035 Uiso 1 1 calc R .
H22B H -0.3663 0.8547 -0.1889 0.035 Uiso 1 1 calc R .
C23A C -0.1351(6) 0.6423(6) -0.0781(4) 0.0225(13) Uani 0.6 1 d D P
C23B C -0.1816(8) 0.5720(8) -0.1032(5) 0.021(2) Uani 0.4 1 d . P
C24 C -0.1619(3) 0.8814(3) -0.2500(2) 0.0251(8) Uani 1 1 d . .
C25 C -0.2562(3) 0.1500(3) 0.1214(2) 0.0188(7) Uani 1 1 d . .
C26 C -0.1720(3) 0.1088(3) 0.1626(2) 0.0191(7) Uani 1 1 d . .
H26A H -0.1187 0.0946 0.1265 0.023 Uiso 1 1 calc R .
H26B H -0.1271 0.1639 0.2077 0.023 Uiso 1 1 calc R .
C27 C -0.3232(3) 0.0630(3) 0.0497(2) 0.0233(8) Uani 1 1 d . .
H27A H -0.3756 0.0884 0.0219 0.028 Uiso 1 1 calc R .
H27B H -0.2697 0.0486 0.0139 0.028 Uiso 1 1 calc R .
C28 C -0.3399(3) 0.1711(3) 0.1775(2) 0.0232(8) Uani 1 1 d . .
H28A H -0.2975 0.2267 0.2231 0.028 Uiso 1 1 calc R .
H28B H -0.3932 0.1974 0.1515 0.028 Uiso 1 1 calc R .
C29 C -0.2404(3) 0.0043(3) 0.1896(2) 0.0186(7) Uani 1 1 d . .
C30 C -0.4071(3) 0.0669(3) 0.2038(2) 0.0239(8) Uani 1 1 d . .
H30 H -0.4613 0.0809 0.2401 0.029 Uiso 1 1 calc R .
C31 C -0.4741(3) -0.0188(3) 0.1326(2) 0.0287(9) Uani 1 1 d . .
H31A H -0.5178 -0.0857 0.1492 0.034 Uiso 1 1 calc R .
H31B H -0.5286 0.0060 0.1064 0.034 Uiso 1 1 calc R .
C32 C -0.3913(3) -0.0400(3) 0.0765(2) 0.0255(8) Uani 1 1 d . .
H32 H -0.4353 -0.0955 0.0305 0.031 Uiso 1 1 calc R .
C33 C -0.3082(3) -0.0820(3) 0.1179(2) 0.0229(8) Uani 1 1 d . .
H33A H -0.3516 -0.1491 0.1343 0.027 Uiso 1 1 calc R .
H33B H -0.2551 -0.0971 0.0820 0.027 Uiso 1 1 calc R .
C34 C -0.3234(3) 0.0276(3) 0.2455(2) 0.0216(8) Uani 1 1 d . .
H34A H -0.2802 0.0829 0.2910 0.026 Uiso 1 1 calc R .
H34B H -0.3662 -0.0381 0.2638 0.026 Uiso 1 1 calc R .
C35 C -0.1517(3) -0.0296(3) 0.2300(2) 0.0211(8) Uani 1 1 d . .
C36 C -0.1806(3) 0.2555(3) 0.0996(2) 0.0222(8) Uani 1 1 d . .
C37 C 0.2381(3) -0.3396(3) 0.50653(19) 0.0171(7) Uani 1 1 d . .
C38 C 0.3136(3) -0.3656(3) 0.4447(2) 0.0224(8) Uani 1 1 d . .
H38A H 0.3638 -0.2987 0.4311 0.027 Uiso 1 1 calc R .
H38B H 0.2650 -0.4117 0.3972 0.027 Uiso 1 1 calc R .
C39 C 0.1595(3) -0.4455(3) 0.5268(2) 0.0168(7) Uani 1 1 d . .
H39A H 0.1096 -0.4918 0.4799 0.020 Uiso 1 1 calc R .
H39B H 0.1106 -0.4295 0.5658 0.020 Uiso 1 1 calc R .
C40 C 0.3151(3) -0.2678(3) 0.5806(2) 0.0208(8) Uani 1 1 d . .
H40A H 0.3654 -0.2000 0.5685 0.025 Uiso 1 1 calc R .
H40B H 0.2674 -0.2506 0.6201 0.025 Uiso 1 1 calc R .
C41 C 0.3867(3) -0.4239(3) 0.4776(2) 0.0249(8) Uani 1 1 d . .
H41 H 0.4357 -0.4404 0.4381 0.030 Uiso 1 1 calc R .
C42 C 0.3071(3) -0.5302(3) 0.4972(2) 0.0229(8) Uani 1 1 d . .
H42A H 0.2584 -0.5768 0.4499 0.028 Uiso 1 1 calc R .
H42B H 0.3533 -0.5685 0.5169 0.028 Uiso 1 1 calc R .
C43 C 0.2319(3) -0.5051(3) 0.55915(19) 0.0174(7) Uani 1 1 d . .
C44 C 0.3084(3) -0.4316(3) 0.6334(2) 0.0201(7) Uani 1 1 d . .
H44A H 0.2604 -0.4152 0.6728 0.024 Uiso 1 1 calc R .
H44B H 0.3545 -0.4686 0.6550 0.024 Uiso 1 1 calc R .
C45 C 0.3878(3) -0.3264(3) 0.6128(2) 0.0235(8) Uani 1 1 d . .
H45 H 0.4376 -0.2794 0.6603 0.028 Uiso 1 1 calc R .
C46 C 0.4626(3) -0.3515(3) 0.5510(2) 0.0299(9) Uani 1 1 d . .
H46A H 0.5134 -0.2842 0.5384 0.036 Uiso 1 1 calc R .
H46B H 0.5105 -0.3879 0.5714 0.036 Uiso 1 1 calc R .
C47 C 0.1626(3) -0.2829(3) 0.4777(2) 0.0176(7) Uani 1 1 d . .
C48 C 0.1483(3) -0.6072(3) 0.57858(19) 0.0168(7) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2A Co1 O1 58.11(18) . .
O2A Co1 O22 24.7(2) . .
O2A Co1 N1 108.18(19) . .
O6 Co1 O1 90.12(12) 2_565 .
O6 Co1 O2A 93.97(18) 2_565 .
O6 Co1 O13 96.06(11) 2_565 2_565
O6 Co1 O13 172.49(11) 2_565 .
O6 Co1 O22 89.4(2) 2_565 .
O6 Co1 N1 86.67(11) 2_565 .
O13 Co1 O1 82.84(10) 2_565 .
O13 Co1 O1 95.92(11) . .
O13 Co1 O2A 139.64(18) 2_565 .
O13 Co1 O2A 93.02(18) . .
O13 Co1 O13 80.31(11) 2_565 .
O13 Co1 O22 164.2(2) 2_565 .
O13 Co1 O22 95.8(2) . .
O13 Co1 N1 88.53(11) . .
O13 Co1 N1 111.35(12) 2_565 .
O22 Co1 O1 82.3(2) . .
N1 Co1 O1 165.69(12) . .
N1 Co1 O22 83.7(2) . .
O5 Co2 O1 90.66(14) . 2_565
O5 Co2 O13 93.83(11) . .
O5 Co2 O15 90.06(11) . .
O5 Co2 O16 88.54(13) . .
O5 Co2 N2 177.00(12) . .
O13 Co2 O1 85.59(10) . 2_565
O13 Co2 O15 176.11(10) . .
O13 Co2 O16 91.55(11) . .
O13 Co2 N2 89.00(10) . .
O15 Co2 O1 94.52(11) . 2_565
O16 Co2 O1 176.97(11) . 2_565
O16 Co2 O15 88.40(11) . .
N2 Co2 O1 88.58(13) . 2_565
N2 Co2 O15 87.11(11) . .
N2 Co2 O16 92.36(12) . .
O3 Co3 O4 60.67(10) 2_565 2_565
O3 Co3 O7 88.45(11) 2_565 .
O3 Co3 C24 30.47(11) 2_565 2_565
O3 Co3 C35 109.96(11) 2_565 .
O4 Co3 O7 90.02(10) 2_565 .
O4 Co3 C24 30.31(11) 2_565 2_565
O4 Co3 C35 82.65(11) 2_565 .
O7 Co3 C24 87.26(11) . 2_565
O7 Co3 C35 30.45(11) . .
O8 Co3 O3 133.14(11) . 2_565
O8 Co3 O4 83.95(11) . 2_565
O8 Co3 O7 60.00(10) . .
O8 Co3 N4 108.53(11) . 2_666
O8 Co3 C24 108.47(12) . 2_565
O8 Co3 C35 30.00(11) . .
O14 Co3 O3 113.78(12) . 2_565
O14 Co3 O4 171.70(12) . 2_565
O14 Co3 O7 96.13(10) . .
O14 Co3 O8 103.95(12) . .
O14 Co3 N4 87.56(11) . 2_666
O14 Co3 C24 144.18(13) . 2_565
O14 Co3 C35 105.44(12) . .
N4 Co3 O3 100.07(12) 2_666 2_565
N4 Co3 O4 87.48(11) 2_666 2_565
N4 Co3 O7 168.48(11) 2_666 .
N4 Co3 C24 96.14(12) 2_666 2_565
N4 Co3 C35 138.03(12) 2_666 .
C24 Co3 C35 95.43(12) 2_565 .
O9 Co4 O10 59.87(9) . .
O9 Co4 O11 130.12(10) . 2_546
O9 Co4 O12 88.13(10) . 2_546
O9 Co4 C47 30.23(10) . .
O10 Co4 O12 91.26(10) . 2_546
O10 Co4 C47 29.92(10) . .
O11 Co4 O10 82.07(10) 2_546 .
O11 Co4 O12 59.85(9) 2_546 2_546
O11 Co4 C47 105.09(11) 2_546 .
O12 Co4 C47 86.60(10) 2_546 .
O14 Co4 O9 107.01(11) . .
O14 Co4 O10 165.70(11) . .
O14 Co4 O11 112.06(11) . 2_546
O14 Co4 O12 94.08(10) . 2_546
O14 Co4 N5 88.53(11) . 2_666
O14 Co4 C47 137.24(12) . .
N5 Co4 O9 96.87(11) 2_666 .
N5 Co4 O10 87.61(10) 2_666 .
N5 Co4 O11 113.59(11) 2_666 2_546
N5 Co4 O12 173.44(11) 2_666 2_546
N5 Co4 C47 95.58(11) 2_666 .
Co2 O1 Co1 87.38(10) 2_565 .
C23A O1 Co1 89.3(3) . .
C23A O1 Co2 170.4(4) . 2_565
C23B O1 Co1 115.2(5) . .
C23B O1 Co2 142.7(6) . 2_565
C23B O1 C23A 46.5(5) . .
O22 O2A Co1 81.9(6) . .
O22 O2A C23A 169.2(9) . .
C23A O2A Co1 95.4(4) . .
C23B O2B C23A 24.8(5) . .
C24 O3 Co3 90.5(2) . 2_565
C24 O4 Co3 89.2(2) . 2_565
C36 O5 Co2 130.7(3) . .
C36 O6 Co1 126.1(2) . 2_565
C35 O7 Co3 85.6(2) . .
C35 O8 Co3 93.0(2) . .
C47 O9 Co4 93.0(2) . .
C47 O10 Co4 86.5(2) . .
C48 O11 Co4 93.1(2) . 2_546
C48 O12 Co4 86.82(19) . 2_546
Co1 O13 Co1 99.69(11) 2_565 .
Co1 O13 Co2 95.10(10) 2_565 .
Co1 O13 H13 114(3) 2_565 .
Co1 O13 H13 119(3) . .
Co2 O13 Co1 118.50(11) . .
Co2 O13 H13 108(3) . .
Co3 O14 Co4 123.79(13) . .
Co3 O14 H14 142.1(10) . .
Co4 O14 H14 93.8(9) . .
Co2 O15 H15A 118(3) . .
Co2 O15 H15B 114(3) . .
H15A O15 H15B 106(3) . .
Co2 O16 H16A 122(3) . .
Co2 O16 H16B 116(3) . .
H16A O16 H16B 106(3) . .
H17C O17 H17D 101(3) . .
H18A O18 H18B 103(3) . .
H19A O19 H19B 102(3) . .
O2A O22 Co1 73.4(6) . .
N2 N1 Co1 121.2(2) . .
C9 N1 Co1 131.8(3) . .
C9 N1 N2 106.9(3) . .
N1 N2 Co2 121.5(2) . .
C10 N2 Co2 130.9(2) . .
C10 N2 N1 107.2(3) . .
C9 N3 C7 128.6(3) . .
C10 N3 C7 125.9(3) . .
C10 N3 C9 105.4(3) . .
N5 N4 Co3 120.0(2) . 2_666
C11 N4 Co3 132.7(2) . 2_666
C11 N4 N5 107.3(3) . .
N4 N5 Co4 118.9(2) . 2_666
C12 N5 Co4 132.5(2) . 2_666
C12 N5 N4 107.4(3) . .
C11 N6 C8 126.5(3) . .
C12 N6 C8 127.8(3) . .
C12 N6 C11 105.7(3) . .
C2 C1 C6 118.3(3) . .
C2 C1 C7 118.1(3) . .
C6 C1 C7 123.5(3) . .
C1 C2 H2 119.3 . .
C1 C2 C3 121.3(3) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.8 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3 119.8 . .
C3 C4 C5 118.4(3) . .
C3 C4 C8 124.4(3) . .
C5 C4 C8 117.2(3) . .
C4 C5 H5 119.5 . .
C6 C5 C4 121.0(3) . .
C6 C5 H5 119.5 . .
C1 C6 H6 119.7 . .
C5 C6 C1 120.6(3) . .
C5 C6 H6 119.7 . .
N3 C7 C1 113.7(3) . .
N3 C7 H7A 108.8 . .
N3 C7 H7B 108.8 . .
C1 C7 H7A 108.8 . .
C1 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N6 C8 C4 114.7(3) . .
N6 C8 H8A 108.6 . .
N6 C8 H8B 108.6 . .
C4 C8 H8A 108.6 . .
C4 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
N1 C9 N3 109.9(3) . .
N1 C9 H9 125.0 . .
N3 C9 H9 125.0 . .
N2 C10 N3 110.5(3) . .
N2 C10 H10 124.8 . .
N3 C10 H10 124.8 . .
N4 C11 N6 109.4(3) . .
N4 C11 H11 125.3 . .
N6 C11 H11 125.3 . .
N5 C12 N6 110.2(3) . .
N5 C12 H12 124.9 . .
N6 C12 H12 124.9 . .
C14 C13 C16 108.5(4) . .
C14 C13 C23A 122.3(5) . .
C14 C13 C23B 89.3(5) . .
C15 C13 C14 109.3(4) . .
C15 C13 C16 109.2(4) . .
C15 C13 C23A 108.1(4) . .
C15 C13 C23B 116.6(5) . .
C16 C13 C23A 98.5(4) . .
C16 C13 C23B 121.3(5) . .
C23A C13 C23B 34.3(4) . .
C13 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C13 C14 C18 110.0(4) . .
H14A C14 H14B 108.2 . .
C18 C14 H14A 109.7 . .
C18 C14 H14B 109.7 . .
C13 C15 H15C 109.8 . .
C13 C15 H15D 109.8 . .
H15C C15 H15D 108.2 . .
C21 C15 C13 109.5(4) . .
C21 C15 H15C 109.8 . .
C21 C15 H15D 109.8 . .
C13 C16 H16C 109.8 . .
C13 C16 H16D 109.8 . .
H16C C16 H16D 108.2 . .
C19 C16 C13 109.6(3) . .
C19 C16 H16C 109.8 . .
C19 C16 H16D 109.8 . .
H17A C17 H17B 108.2 . .
C18 C17 H17A 109.7 . .
C18 C17 H17B 109.7 . .
C18 C17 C19 109.7(3) . .
C19 C17 H17A 109.7 . .
C19 C17 H17B 109.7 . .
C14 C18 H18 109.5 . .
C17 C18 C14 108.9(4) . .
C17 C18 H18 109.5 . .
C20 C18 C14 109.6(4) . .
C20 C18 C17 109.9(4) . .
C20 C18 H18 109.5 . .
C17 C19 C16 109.3(3) . .
C17 C19 C22 109.1(3) . .
C22 C19 C16 109.6(3) . .
C24 C19 C16 108.2(3) . .
C24 C19 C17 108.0(3) . .
C24 C19 C22 112.6(3) . .
C18 C20 H20A 109.8 . .
C18 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C21 C20 C18 109.4(4) . .
C21 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C15 C21 H21 109.0 . .
C15 C21 C22 109.8(4) . .
C20 C21 C15 110.4(4) . .
C20 C21 H21 109.0 . .
C20 C21 C22 109.5(3) . .
C22 C21 H21 109.0 . .
C19 C22 H22A 109.9 . .
C19 C22 H22B 109.9 . .
C21 C22 C19 109.1(3) . .
C21 C22 H22A 109.9 . .
C21 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
O1 C23A O2A 117.1(5) . .
O1 C23A O2B 82.0(5) . .
O1 C23A C13 116.8(5) . .
O2A C23A O2B 102.5(5) . .
O2A C23A C13 125.9(6) . .
C13 C23A O2B 89.4(4) . .
C23B C23A O1 65.2(8) . .
C23B C23A O2A 135.4(9) . .
C23B C23A O2B 33.2(7) . .
C23B C23A C13 74.1(7) . .
O1 C23B O2B 122.0(9) . .
O1 C23B C13 117.0(7) . .
O2B C23B C13 120.1(8) . .
C23A C23B O1 68.3(7) . .
C23A C23B O2B 122.0(10) . .
C23A C23B C13 71.7(7) . .
O3 C24 Co3 59.0(2) . 2_565
O3 C24 C19 121.6(3) . .
O4 C24 Co3 60.5(2) . 2_565
O4 C24 O3 119.2(4) . .
O4 C24 C19 119.1(3) . .
C19 C24 Co3 175.7(3) . 2_565
C27 C25 C26 108.6(3) . .
C28 C25 C26 109.8(3) . .
C28 C25 C27 109.6(3) . .
C28 C25 C36 110.6(3) . .
C36 C25 C26 105.3(3) . .
C36 C25 C27 112.9(3) . .
C25 C26 H26A 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
C29 C26 C25 109.4(3) . .
C29 C26 H26A 109.8 . .
C29 C26 H26B 109.8 . .
C25 C27 H27A 109.8 . .
C25 C27 H27B 109.8 . .
H27A C27 H27B 108.3 . .
C32 C27 C25 109.2(3) . .
C32 C27 H27A 109.8 . .
C32 C27 H27B 109.8 . .
C25 C28 H28A 109.7 . .
C25 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C30 C28 C25 109.7(3) . .
C30 C28 H28A 109.7 . .
C30 C28 H28B 109.7 . .
C33 C29 C26 109.1(3) . .
C34 C29 C26 109.2(3) . .
C34 C29 C33 109.7(3) . .
C35 C29 C26 105.9(3) . .
C35 C29 C33 111.4(3) . .
C35 C29 C34 111.5(3) . .
C28 C30 H30 109.4 . .
C28 C30 C34 109.3(3) . .
C31 C30 C28 109.4(3) . .
C31 C30 H30 109.4 . .
C31 C30 C34 109.8(3) . .
C34 C30 H30 109.4 . .
C30 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C32 C31 C30 109.6(3) . .
C32 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C27 C32 H32 109.1 . .
C27 C32 C33 109.7(3) . .
C31 C32 C27 110.5(3) . .
C31 C32 H32 109.1 . .
C31 C32 C33 109.2(3) . .
C33 C32 H32 109.1 . .
C29 C33 C32 108.9(3) . .
C29 C33 H33A 109.9 . .
C29 C33 H33B 109.9 . .
C32 C33 H33A 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C29 C34 C30 109.8(3) . .
C29 C34 H34A 109.7 . .
C29 C34 H34B 109.7 . .
C30 C34 H34A 109.7 . .
C30 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O7 C35 Co3 63.92(19) . .
O7 C35 C29 119.6(3) . .
O8 C35 Co3 57.03(19) . .
O8 C35 O7 119.6(3) . .
O8 C35 C29 120.7(3) . .
C29 C35 Co3 164.5(2) . .
O5 C36 O6 125.8(4) . .
O5 C36 C25 115.4(3) . .
O6 C36 C25 118.8(3) . .
C38 C37 C39 109.2(3) . .
C40 C37 C38 109.4(3) . .
C40 C37 C39 108.9(3) . .
C47 C37 C38 112.1(3) . .
C47 C37 C39 108.0(3) . .
C47 C37 C40 109.3(3) . .
C37 C38 H38A 109.9 . .
C37 C38 H38B 109.9 . .
C37 C38 C41 109.1(3) . .
H38A C38 H38B 108.3 . .
C41 C38 H38A 109.9 . .
C41 C38 H38B 109.9 . .
C37 C39 H39A 109.6 . .
C37 C39 H39B 109.6 . .
C37 C39 C43 110.4(3) . .
H39A C39 H39B 108.1 . .
C43 C39 H39A 109.6 . .
C43 C39 H39B 109.6 . .
C37 C40 H40A 109.7 . .
C37 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C45 C40 C37 109.9(3) . .
C45 C40 H40A 109.7 . .
C45 C40 H40B 109.7 . .
C38 C41 H41 109.3 . .
C38 C41 C42 109.5(3) . .
C42 C41 H41 109.3 . .
C46 C41 C38 109.6(3) . .
C46 C41 H41 109.3 . .
C46 C41 C42 109.8(3) . .
C41 C42 H42A 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C43 C42 C41 109.5(3) . .
C43 C42 H42A 109.8 . .
C43 C42 H42B 109.8 . .
C42 C43 C39 108.9(3) . .
C42 C43 C44 109.8(3) . .
C44 C43 C39 108.7(3) . .
C48 C43 C39 107.0(3) . .
C48 C43 C42 111.9(3) . .
C48 C43 C44 110.4(3) . .
C43 C44 H44A 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
C45 C44 C43 109.3(3) . .
C45 C44 H44A 109.8 . .
C45 C44 H44B 109.8 . .
C40 C45 C44 109.5(3) . .
C40 C45 H45 109.4 . .
C44 C45 H45 109.4 . .
C46 C45 C40 109.1(3) . .
C46 C45 C44 110.1(3) . .
C46 C45 H45 109.4 . .
C41 C46 C45 109.7(3) . .
C41 C46 H46A 109.7 . .
C41 C46 H46B 109.7 . .
C45 C46 H46A 109.7 . .
C45 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
O9 C47 Co4 56.79(18) . .
O9 C47 C37 120.4(3) . .
O10 C47 Co4 63.61(18) . .
O10 C47 O9 119.6(3) . .
O10 C47 C37 120.0(3) . .
C37 C47 Co4 168.9(2) . .
O11 C48 O12 118.7(3) . .
O11 C48 C43 121.8(3) . .
O12 C48 C43 119.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.267(3) .
Co1 O2A 2.092(5) .
Co1 O6 2.050(3) 2_565
Co1 O13 2.082(2) .
Co1 O13 2.064(3) 2_565
Co1 O22 2.160(7) .
Co1 N1 2.105(3) .
Co2 O1 2.150(3) 2_565
Co2 O5 2.005(3) .
Co2 O13 2.072(2) .
Co2 O15 2.132(3) .
Co2 O16 2.127(3) .
Co2 N2 2.098(3) .
Co3 O3 2.142(3) 2_565
Co3 O4 2.175(3) 2_565
Co3 O7 2.258(3) .
Co3 O8 2.106(3) .
Co3 O14 1.966(3) .
Co3 N4 2.107(3) 2_666
Co3 C24 2.499(4) 2_565
Co3 C35 2.507(4) .
Co4 O9 2.101(3) .
Co4 O10 2.251(2) .
Co4 O11 2.120(3) 2_546
Co4 O12 2.251(2) 2_546
Co4 O14 1.967(3) .
Co4 N5 2.097(3) 2_666
Co4 C47 2.508(3) .
O1 Co2 2.150(3) 2_565
O1 C23A 1.204(7) .
O1 C23B 1.177(10) .
O2A O22 0.911(8) .
O2A C23A 1.283(9) .
O2B C23A 1.902(10) .
O2B C23B 1.229(11) .
O3 Co3 2.142(3) 2_565
O3 C24 1.267(5) .
O4 Co3 2.175(3) 2_565
O4 C24 1.261(5) .
O5 C36 1.245(4) .
O6 Co1 2.050(3) 2_565
O6 C36 1.252(4) .
O7 C35 1.274(5) .
O8 C35 1.255(4) .
O9 C47 1.264(4) .
O10 C47 1.254(4) .
O11 Co4 2.120(3) 2_546
O11 C48 1.261(4) .
O12 Co4 2.251(2) 2_546
O12 C48 1.277(4) .
O13 Co1 2.064(3) 2_565
O13 H13 0.884(19) .
O14 H14 1.048(16) .
O15 H15A 0.881(18) .
O15 H15B 0.878(18) .
O16 H16A 0.878(18) .
O16 H16B 0.887(18) .
O17 H17C 0.892(19) .
O17 H17D 0.91(2) .
O18 H18A 0.896(19) .
O18 H18B 0.885(19) .
O19 H19A 0.91(2) .
O19 H19B 0.90(2) .
N1 N2 1.377(4) .
N1 C9 1.307(5) .
N2 C10 1.304(4) .
N3 C7 1.469(4) .
N3 C9 1.358(5) .
N3 C10 1.338(5) .
N4 Co3 2.107(3) 2_666
N4 N5 1.386(4) .
N4 C11 1.306(4) .
N5 Co4 2.097(3) 2_666
N5 C12 1.299(4) .
N6 C8 1.475(4) .
N6 C11 1.364(4) .
N6 C12 1.350(5) .
C1 C2 1.386(5) .
C1 C6 1.388(5) .
C1 C7 1.508(5) .
C2 H2 0.9400 .
C2 C3 1.386(5) .
C3 H3 0.9400 .
C3 C4 1.386(5) .
C4 C5 1.392(5) .
C4 C8 1.512(5) .
C5 H5 0.9400 .
C5 C6 1.386(5) .
C6 H6 0.9400 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 H9 0.9400 .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.535(8) .
C13 C15 1.534(6) .
C13 C16 1.543(6) .
C13 C23A 1.585(7) .
C13 C23B 1.606(10) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 C18 1.536(7) .
C15 H15C 0.9800 .
C15 H15D 0.9800 .
C15 C21 1.528(6) .
C16 H16C 0.9800 .
C16 H16D 0.9800 .
C16 C19 1.541(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 C18 1.525(6) .
C17 C19 1.531(5) .
C18 H18 0.9900 .
C18 C20 1.525(6) .
C19 C22 1.535(5) .
C19 C24 1.525(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 C21 1.513(6) .
C21 H21 0.9900 .
C21 C22 1.534(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23A C23B 0.940(10) .
C24 Co3 2.499(4) 2_565
C25 C26 1.545(5) .
C25 C27 1.540(5) .
C25 C28 1.528(5) .
C25 C36 1.536(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 C29 1.542(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 C32 1.523(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 C30 1.528(5) .
C29 C33 1.538(5) .
C29 C34 1.528(5) .
C29 C35 1.520(5) .
C30 H30 0.9900 .
C30 C31 1.526(5) .
C30 C34 1.529(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 C32 1.520(6) .
C32 H32 0.9900 .
C32 C33 1.544(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C37 C38 1.539(5) .
C37 C39 1.540(5) .
C37 C40 1.535(5) .
C37 C47 1.515(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 C41 1.540(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 C43 1.543(5) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 C45 1.532(5) .
C41 H41 0.9900 .
C41 C42 1.542(5) .
C41 C46 1.524(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 C43 1.534(5) .
C43 C44 1.540(5) .
C43 C48 1.518(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 C45 1.539(5) .
C45 H45 0.9900 .
C45 C46 1.528(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 O21 0.884(19) 2.13(2) 2.971(8) 158(4) .
O14 H14 O16 1.048(16) 2.465(17) 3.512(4) 177(2) 1_545
O15 H15A O18 0.881(18) 1.87(2) 2.722(4) 162(4) .
O15 H15B O12 0.878(18) 1.92(2) 2.770(4) 163(4) 2_556
O16 H16A O19 0.878(18) 1.842(19) 2.705(5) 167(4) 1_565
O16 H16B O12 0.887(18) 1.93(2) 2.769(4) 157(4) 2_556
O17 H17C O7 0.892(19) 2.29(2) 2.926(5) 128(3) 1_565
O17 H17D O22 0.91(2) 1.75(4) 2.606(9) 155(7) .
O18 H18A O10 0.896(19) 1.95(2) 2.845(4) 175(5) 2_556
O18 H18B O4 0.885(19) 1.94(3) 2.789(4) 160(5) 2_565
O19 H19A O22 0.91(2) 1.57(3) 2.449(10) 163(6) 1_545
O19 H19B O7 0.90(2) 1.85(3) 2.735(5) 165(6) .
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
Co1 O1 C23A O2A 3.3(6) . .
Co1 O1 C23A O2B -96.7(3) . .
Co1 O1 C23A C13 178.0(5) . .
Co1 O1 C23A C23B -126.8(7) . .
Co1 O1 C23B O2B -52.8(12) . .
Co1 O1 C23B C13 116.5(6) . .
Co1 O1 C23B C23A 62.2(7) . .
Co1 O2A C23A O1 -3.6(7) . .
Co1 O2A C23A O2B 83.7(4) . .
Co1 O2A C23A C13 -177.8(5) . .
Co1 O2A C23A C23B 77.7(13) . .
Co1 O6 C36 O5 11.2(6) 2_565 .
Co1 O6 C36 C25 -168.0(2) 2_565 .
Co1 N1 N2 Co2 -6.1(4) . .
Co1 N1 N2 C10 -179.9(3) . .
Co1 N1 C9 N3 179.7(3) . .
Co2 O1 C23B O2B 69.5(13) 2_565 .
Co2 O1 C23B C13 -121.2(7) 2_565 .
Co2 O1 C23B C23A -175.5(6) 2_565 .
Co2 O5 C36 O6 -14.0(6) . .
Co2 O5 C36 C25 165.3(3) . .
Co2 N2 C10 N3 -172.5(2) . .
Co3 O3 C24 O4 -6.3(4) 2_565 .
Co3 O3 C24 C19 175.0(3) 2_565 .
Co3 O4 C24 O3 6.2(4) 2_565 .
Co3 O4 C24 C19 -175.0(3) 2_565 .
Co3 O7 C35 O8 -12.8(3) . .
Co3 O7 C35 C29 162.9(3) . .
Co3 O8 C35 O7 13.8(4) . .
Co3 O8 C35 C29 -161.9(3) . .
Co3 N4 N5 Co4 -10.6(3) 2_666 2_666
Co3 N4 N5 C12 -179.2(2) 2_666 .
Co3 N4 C11 N6 178.6(3) 2_666 .
Co4 O9 C47 O10 -10.9(3) . .
Co4 O9 C47 C37 167.4(3) . .
Co4 O10 C47 O9 10.2(3) . .
Co4 O10 C47 C37 -168.1(3) . .
Co4 O11 C48 O12 12.3(3) 2_546 .
Co4 O11 C48 C43 -165.8(3) 2_546 .
Co4 O12 C48 O11 -11.5(3) 2_546 .
Co4 O12 C48 C43 166.6(3) 2_546 .
Co4 N5 C12 N6 -165.8(3) 2_666 .
O1 C23A C23B O2B 115.1(12) . .
O1 C23A C23B C13 -130.4(5) . .
O2A C23A C23B O1 -104.3(11) . .
O2A C23A C23B O2B 11(2) . .
O2A C23A C23B C13 125.4(11) . .
O2B C23A C23B O1 -115.1(12) . .
O2B C23A C23B C13 114.6(12) . .
O22 O2A C23A O1 71(5) . .
O22 O2A C23A O2B 158(4) . .
O22 O2A C23A C13 -103(4) . .
O22 O2A C23A C23B 152(4) . .
N1 N2 C10 N3 0.5(4) . .
N2 N1 C9 N3 0.5(5) . .
N4 N5 C12 N6 0.7(4) . .
N5 N4 C11 N6 -0.1(4) . .
C1 C2 C3 C4 -0.4(6) . .
C2 C1 C6 C5 -1.5(6) . .
C2 C1 C7 N3 -161.4(3) . .
C2 C3 C4 C5 -0.9(6) . .
C2 C3 C4 C8 177.2(4) . .
C3 C4 C5 C6 1.0(6) . .
C3 C4 C8 N6 -8.1(5) . .
C4 C5 C6 C1 0.2(6) . .
C5 C4 C8 N6 170.0(3) . .
C6 C1 C2 C3 1.6(6) . .
C6 C1 C7 N3 21.2(5) . .
C7 N3 C9 N1 -177.6(4) . .
C7 N3 C10 N2 177.3(3) . .
C7 C1 C2 C3 -175.9(4) . .
C7 C1 C6 C5 175.9(4) . .
C8 N6 C11 N4 177.7(3) . .
C8 N6 C12 N5 -177.9(3) . .
C8 C4 C5 C6 -177.2(4) . .
C9 N1 N2 Co2 173.2(3) . .
C9 N1 N2 C10 -0.6(4) . .
C9 N3 C7 C1 -120.5(4) . .
C9 N3 C10 N2 -0.2(4) . .
C10 N3 C7 C1 62.6(5) . .
C10 N3 C9 N1 -0.2(5) . .
C11 N4 N5 Co4 168.3(2) . 2_666
C11 N4 N5 C12 -0.4(4) . .
C11 N6 C8 C4 121.0(4) . .
C11 N6 C12 N5 -0.7(4) . .
C12 N6 C8 C4 -62.4(5) . .
C12 N6 C11 N4 0.5(4) . .
C13 C14 C18 C17 61.0(5) . .
C13 C14 C18 C20 -59.2(5) . .
C13 C15 C21 C20 60.0(5) . .
C13 C15 C21 C22 -60.9(6) . .
C13 C16 C19 C17 -60.0(5) . .
C13 C16 C19 C22 59.5(5) . .
C13 C16 C19 C24 -177.4(4) . .
C13 C23A C23B O1 130.4(5) . .
C13 C23A C23B O2B -114.6(12) . .
C14 C13 C15 C21 -58.6(5) . .
C14 C13 C16 C19 59.7(5) . .
C14 C13 C23A O1 33.4(8) . .
C14 C13 C23A O2A -152.3(6) . .
C14 C13 C23A O2B -47.2(6) . .
C14 C13 C23A C23B -17.3(9) . .
C14 C13 C23B O1 112.8(8) . .
C14 C13 C23B O2B -77.7(9) . .
C14 C13 C23B C23A 165.4(7) . .
C14 C18 C20 C21 59.6(5) . .
C15 C13 C14 C18 58.6(5) . .
C15 C13 C16 C19 -59.4(5) . .
C15 C13 C23A O1 161.7(6) . .
C15 C13 C23A O2A -24.1(9) . .
C15 C13 C23A O2B 81.0(5) . .
C15 C13 C23A C23B 110.9(8) . .
C15 C13 C23B O1 -135.9(7) . .
C15 C13 C23B O2B 33.7(11) . .
C15 C13 C23B C23A -83.3(8) . .
C15 C21 C22 C19 60.5(5) . .
C16 C13 C14 C18 -60.4(5) . .
C16 C13 C15 C21 60.0(6) . .
C16 C13 C23A O1 -84.8(6) . .
C16 C13 C23A O2A 89.4(7) . .
C16 C13 C23A O2B -165.5(4) . .
C16 C13 C23A C23B -135.6(8) . .
C16 C13 C23B O1 1.4(11) . .
C16 C13 C23B O2B 171.0(7) . .
C16 C13 C23B C23A 54.1(9) . .
C16 C19 C22 C21 -59.8(4) . .
C16 C19 C24 O3 -124.6(4) . .
C16 C19 C24 O4 56.6(4) . .
C17 C18 C20 C21 -60.1(5) . .
C17 C19 C22 C21 59.9(4) . .
C17 C19 C24 O3 117.1(4) . .
C17 C19 C24 O4 -61.6(4) . .
C18 C17 C19 C16 60.4(4) . .
C18 C17 C19 C22 -59.4(4) . .
C18 C17 C19 C24 177.9(3) . .
C18 C20 C21 C15 -60.4(5) . .
C18 C20 C21 C22 60.7(5) . .
C19 C17 C18 C14 -60.6(5) . .
C19 C17 C18 C20 59.5(5) . .
C20 C21 C22 C19 -60.9(4) . .
C22 C19 C24 O3 -3.4(5) . .
C22 C19 C24 O4 177.9(3) . .
C23A O1 C23B O2B -115.1(12) . .
C23A O1 C23B C13 54.3(7) . .
C23A O2A O22 Co1 -76(4) . .
C23A O2B C23B O1 82.9(12) . .
C23A O2B C23B C13 -86.2(14) . .
C23A C13 C14 C18 -173.7(4) . .
C23A C13 C15 C21 166.2(5) . .
C23A C13 C16 C19 -172.0(4) . .
C23A C13 C23B O1 -52.6(7) . .
C23A C13 C23B O2B 116.9(12) . .
C23B O1 C23A O2A 130.1(10) . .
C23B O1 C23A O2B 30.1(6) . .
C23B O1 C23A C13 -55.2(7) . .
C23B C13 C14 C18 176.6(5) . .
C23B C13 C15 C21 -157.8(5) . .
C23B C13 C16 C19 160.5(5) . .
C23B C13 C23A O1 50.8(8) . .
C23B C13 C23A O2A -135.0(11) . .
C23B C13 C23A O2B -29.9(7) . .
C24 C19 C22 C21 179.8(3) . .
C25 C26 C29 C33 60.7(4) . .
C25 C26 C29 C34 -59.2(4) . .
C25 C26 C29 C35 -179.3(3) . .
C25 C27 C32 C31 59.1(4) . .
C25 C27 C32 C33 -61.4(4) . .
C25 C28 C30 C31 -60.1(4) . .
C25 C28 C30 C34 60.2(4) . .
C26 C25 C27 C32 61.1(4) . .
C26 C25 C28 C30 -59.5(4) . .
C26 C25 C36 O5 -82.7(4) . .
C26 C25 C36 O6 96.6(4) . .
C26 C29 C33 C32 -60.0(4) . .
C26 C29 C34 C30 60.5(4) . .
C26 C29 C35 Co3 24.4(11) . .
C26 C29 C35 O7 -74.5(4) . .
C26 C29 C35 O8 101.1(4) . .
C27 C25 C26 C29 -60.9(4) . .
C27 C25 C28 C30 59.6(4) . .
C27 C25 C36 O5 159.1(3) . .
C27 C25 C36 O6 -21.6(5) . .
C27 C32 C33 C29 60.7(4) . .
C28 C25 C26 C29 59.0(4) . .
C28 C25 C27 C32 -58.8(4) . .
C28 C25 C36 O5 35.8(4) . .
C28 C25 C36 O6 -144.9(3) . .
C28 C30 C31 C32 59.8(4) . .
C28 C30 C34 C29 -61.0(4) . .
C30 C31 C32 C27 -59.8(4) . .
C30 C31 C32 C33 60.9(4) . .
C31 C30 C34 C29 59.1(4) . .
C31 C32 C33 C29 -60.5(4) . .
C33 C29 C34 C30 -59.1(4) . .
C33 C29 C35 Co3 142.8(9) . .
C33 C29 C35 O7 43.9(5) . .
C33 C29 C35 O8 -140.4(3) . .
C34 C29 C33 C32 59.6(4) . .
C34 C29 C35 Co3 -94.2(10) . .
C34 C29 C35 O7 166.9(3) . .
C34 C29 C35 O8 -17.5(5) . .
C34 C30 C31 C32 -60.2(4) . .
C35 C29 C33 C32 -176.5(3) . .
C35 C29 C34 C30 177.1(3) . .
C36 C25 C26 C29 178.1(3) . .
C36 C25 C27 C32 177.4(3) . .
C36 C25 C28 C30 -175.3(3) . .
C37 C38 C41 C42 60.6(4) . .
C37 C38 C41 C46 -59.9(4) . .
C37 C39 C43 C42 -59.6(4) . .
C37 C39 C43 C44 60.0(4) . .
C37 C39 C43 C48 179.2(3) . .
C37 C40 C45 C44 -60.6(4) . .
C37 C40 C45 C46 60.0(4) . .
C38 C37 C39 C43 59.8(3) . .
C38 C37 C40 C45 -59.7(4) . .
C38 C37 C47 Co4 71.0(14) . .
C38 C37 C47 O9 -1.1(5) . .
C38 C37 C47 O10 177.2(3) . .
C38 C41 C42 C43 -60.9(4) . .
C38 C41 C46 C45 60.7(4) . .
C39 C37 C38 C41 -59.8(4) . .
C39 C37 C40 C45 59.5(4) . .
C39 C37 C47 Co4 -49.3(14) . .
C39 C37 C47 O9 -121.4(3) . .
C39 C37 C47 O10 57.0(4) . .
C39 C43 C44 C45 -60.0(4) . .
C39 C43 C48 O11 114.1(3) . .
C39 C43 C48 O12 -64.0(4) . .
C40 C37 C38 C41 59.2(4) . .
C40 C37 C39 C43 -59.6(4) . .
C40 C37 C47 Co4 -167.6(12) . .
C40 C37 C47 O9 120.3(4) . .
C40 C37 C47 O10 -61.4(4) . .
C40 C45 C46 C41 -60.4(4) . .
C41 C42 C43 C39 59.8(4) . .
C41 C42 C43 C44 -59.2(4) . .
C41 C42 C43 C48 177.8(3) . .
C42 C41 C46 C45 -59.7(4) . .
C42 C43 C44 C45 59.1(4) . .
C42 C43 C48 O11 -5.1(4) . .
C42 C43 C48 O12 176.8(3) . .
C43 C44 C45 C40 60.7(4) . .
C43 C44 C45 C46 -59.3(4) . .
C44 C43 C48 O11 -127.8(3) . .
C44 C43 C48 O12 54.1(4) . .
C44 C45 C46 C41 59.8(4) . .
C46 C41 C42 C43 59.5(4) . .
C47 C37 C38 C41 -179.4(3) . .
C47 C37 C39 C43 -178.1(3) . .
C47 C37 C40 C45 177.3(3) . .
C48 C43 C44 C45 -177.1(3) . .
