#------------------------------------------------------------------------------
#$Date: 2019-11-04 18:06:11 +0200 (Mon, 04 Nov 2019) $
#$Revision: 223204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127269.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_4127269
loop_
_publ_author_name
'Hu, Xiangquan'
'Chai, Jie'
'Zhang, Chen'
'Lang, Jinxin'
'Kelley, Steven P.'
'Feng, Sisi'
'Liu, Bin'
'Atwood, David A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Biomimetic Self-Assembly of CoII-Seamed Hexameric
 Metal-Organic Nanocapsules.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9151
_journal_page_last               9154
_journal_paper_doi               10.1021/jacs.9b02857
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '0.5(C576 H132 Co36 N16 O196), 5(O)'
_chemical_formula_sum            'C288 H378 Co18 N8 O103'
_chemical_formula_weight         6660.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.955(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.458(3)
_cell_length_b                   36.623(4)
_cell_length_c                   21.558(3)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.29
_cell_volume                     19324(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            96177
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        18.914
_diffrn_reflns_theta_max         18.914
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear reddish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       needle
_exptl_crystal_F_000             6944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     737
_refine_ls_restrained_S_all      1.567
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.1176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3582
_refine_ls_wR_factor_ref         0.3891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5505
_reflns_number_total             7820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02857_si_002.cif
_cod_data_source_block           s1_a_sq
_cod_depositor_comments          'Adding full bibliography for 4127269.cif.'
_cod_database_code               4127269
_shelx_shelxl_version_number     2017/1
_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   0.937
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2S-C5S
 1.4 with sigma of 0.02
 C4S-N2S
 1.4 with sigma of 0.02
 C4S-O2S
 1.2 with sigma of 0.02
 C1AA-C7AA = C7AA-C5AA = C5AA-C3AA = C54-C53 = C53-C52 = C52-C51 = C3AA-C60 =
 C30-C29 = C31-C30 = C32-C31 = C32-C33 = C41-C40 = C42-C41 = C43-C42 = C44-C43 =
  C8-C7 = C9-C8 = C10-C9 = C11-C10 = C19-C18 = C20-C19 = C21-C20 = C22-C21
 1.54 with sigma of 0.02
 C16-C17 \\sim C16-C15 \\sim C15-C14 \\sim C17-C12 \\sim C13-C12 \\sim C14-C13
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Co4A(0.8) Co1B(0.2) Co2'(0.25) Co1'(0.125) O5(0.91) O8(0.92)
 O2(0.92) Co1A(0.175) Co2(0.75) Co4B(0.2) O12(0.25) C55(0.5) C55'(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C29(H29), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B), C30(H30A,H30B), C3AA(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C28(H28), C5(H5), C39(H39), C64(H64), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co5 Co 0.58990(8) 0.29382(6) 0.50221(10) 0.0818(8) Uani 1 1 d . U . . .
Co3 Co 0.64399(8) 0.35194(6) 0.40424(11) 0.0889(9) Uani 1 1 d . U . . .
Co4A Co 0.70611(14) 0.35938(9) 0.59731(17) 0.0751(11) Uani 0.8 1 d . U . D .
Co1B Co 0.5539(9) 0.500000 0.8658(10) 0.048(4) Uani 0.4 2 d S TU P A 1
Co2' Co 0.7866(4) 0.55210(19) 0.7767(4) 0.073(2) Uani 0.25 1 d . U . B 2
Co1' Co 0.7258(5) 0.500000 0.8725(6) 0.079(3) Uani 0.25 2 d S TU P B 2
O7 O 0.5768(4) 0.2751(3) 0.5806(5) 0.080(3) Uani 1 1 d . U . . .
O4 O 0.4126(3) 0.3465(3) 0.6965(5) 0.079(3) Uani 1 1 d . U . . .
O6 O 0.4859(4) 0.2753(3) 0.5785(5) 0.078(3) Uani 1 1 d . U . . .
O15 O 0.6911(4) 0.3863(3) 0.3790(5) 0.082(3) Uani 1 1 d . U . . .
O5 O 0.4088(4) 0.3199(2) 0.5785(5) 0.069(3) Uani 0.91 1 d . U . . .
O16 O 0.6574(4) 0.4356(3) 0.2921(5) 0.086(3) Uani 1 1 d . U . . .
O8 O 0.6580(4) 0.3157(3) 0.5824(5) 0.077(3) Uani 0.92 1 d . U . D .
O9 O 0.7435(4) 0.3367(3) 0.6997(5) 0.089(3) Uani 1 1 d . U . . .
O3 O 0.4483(4) 0.3960(3) 0.7818(5) 0.090(3) Uani 1 1 d . U . . .
O14 O 0.6979(5) 0.3658(3) 0.5008(5) 0.102(3) Uani 1 1 d . U . . .
O17 O 0.6037(6) 0.500000 0.2578(8) 0.104(5) Uani 1 2 d S TU P . .
O13 O 0.7803(4) 0.3859(3) 0.6242(5) 0.099(3) Uani 1 1 d . U . . .
O2 O 0.5074(4) 0.4576(3) 0.8199(6) 0.098(4) Uani 0.92 1 d . U . . .
O1 O 0.6132(4) 0.4585(3) 0.9064(6) 0.104(3) Uani 1 1 d . U . . .
C12 C 0.4923(5) 0.3105(3) 0.7652(6) 0.063(3) Uani 1 1 d D U . . .
C59 C 0.7733(8) 0.500000 0.3652(9) 0.065(5) Uani 1 2 d S TU P . .
C23 C 0.6232(6) 0.2698(4) 0.7069(7) 0.069(3) Uani 1 1 d . U . . .
C7 C 0.4947(6) 0.3255(4) 0.8331(7) 0.076(3) Uani 1 1 d D U . . .
H7 H 0.456542 0.332666 0.822193 0.091 Uiso 1 1 calc R . . . .
C48 C 0.7794(5) 0.4188(3) 0.4373(7) 0.063(3) Uani 1 1 d . U . . .
C24 C 0.6197(6) 0.2823(4) 0.6436(8) 0.072(3) Uani 1 1 d . U . . .
C47 C 0.7359(6) 0.3973(4) 0.4380(8) 0.073(4) Uani 1 1 d . U . . .
C56 C 0.7450(5) 0.4665(3) 0.3462(7) 0.064(3) Uani 1 1 d . U . . .
C4 C 0.5276(6) 0.3594(4) 0.8539(8) 0.077(4) Uani 1 1 d . U . . .
C15 C 0.4902(5) 0.2854(3) 0.6420(7) 0.062(3) Uani 1 1 d D U . . .
C58 C 0.6594(9) 0.500000 0.2898(10) 0.077(5) Uani 1 2 d S TU P C .
C13 C 0.4528(5) 0.3212(4) 0.7020(6) 0.065(3) Uani 1 1 d D U . . .
C27 C 0.7099(6) 0.3024(4) 0.7708(7) 0.074(4) Uani 1 1 d . U . . .
C18 C 0.5767(6) 0.2477(4) 0.7060(7) 0.078(4) Uani 1 1 d D U . . .
C49 C 0.8204(5) 0.4289(4) 0.5022(7) 0.070(4) Uani 1 1 d . U . . .
H49 H 0.848378 0.444359 0.502926 0.083 Uiso 1 1 calc R . . . .
O11 O 0.7127(6) 0.4541(3) 0.9158(7) 0.141(5) Uani 1 1 d . U . . .
C28 C 0.6685(6) 0.2812(4) 0.7670(8) 0.077(4) Uani 1 1 d . U . . .
H28 H 0.670470 0.273080 0.809914 0.092 Uiso 1 1 calc R . . . .
C14 C 0.4504(5) 0.3091(3) 0.6405(7) 0.067(3) Uani 1 1 d D U . . .
C51 C 0.7751(5) 0.4300(4) 0.3686(7) 0.073(3) Uani 1 1 d D U . . .
C5 C 0.5846(6) 0.3607(4) 0.8985(7) 0.073(4) Uani 1 1 d . U . . .
H5 H 0.603543 0.338285 0.914401 0.087 Uiso 1 1 calc R . . . .
C45 C 0.7822(7) 0.3978(4) 0.5642(8) 0.085(4) Uani 1 1 d . U . . .
C57 C 0.6884(6) 0.4671(4) 0.3105(7) 0.074(4) Uani 1 1 d . U . . .
C26 C 0.7050(6) 0.3138(4) 0.7050(8) 0.078(4) Uani 1 1 d . U . . .
C29 C 0.7577(6) 0.3142(4) 0.8374(7) 0.081(4) Uani 1 1 d D U . . .
H29 H 0.788639 0.317762 0.825603 0.098 Uiso 1 1 calc R . . . .
O4AA O 0.8143(6) 0.4353(3) 0.7164(6) 0.132(5) Uani 1 1 d . U . . .
C60 C 0.8717(7) 0.4299(4) 0.6344(8) 0.097(4) Uani 1 1 d D U . . .
C61 C 0.8556(7) 0.4666(4) 0.6557(8) 0.096(4) Uani 1 1 d . U . . .
C34 C 0.7470(6) 0.3527(5) 0.8605(8) 0.093(4) Uani 1 1 d . U . . .
C50 C 0.8238(6) 0.4187(4) 0.5634(8) 0.076(4) Uani 1 1 d . U . . .
C3 C 0.5020(6) 0.3929(4) 0.8252(8) 0.083(4) Uani 1 1 d . U . . .
C8 C 0.5128(6) 0.2966(4) 0.8922(7) 0.085(4) Uani 1 1 d D U . . .
H8A H 0.551010 0.289380 0.905459 0.102 Uiso 1 1 calc R . . . .
H8B H 0.512040 0.307916 0.933425 0.102 Uiso 1 1 calc R . . . .
O10 O 0.7897(5) 0.3827(4) 0.7992(7) 0.141(5) Uani 1 1 d . U . . .
C46 C 0.7387(7) 0.3870(4) 0.5007(8) 0.081(4) Uani 1 1 d . U . . .
C25 C 0.6611(6) 0.3032(4) 0.6421(8) 0.074(4) Uani 1 1 d . U . . .
C6 C 0.6133(6) 0.3920(4) 0.9197(8) 0.087(4) Uani 1 1 d . U . . .
C52 C 0.8309(6) 0.4316(4) 0.3688(8) 0.081(4) Uani 1 1 d D U . . .
C38 C 0.7088(6) 0.3883(5) 0.9205(8) 0.084(4) Uani 1 1 d . U . . .
C39 C 0.7191(6) 0.3561(4) 0.9011(8) 0.082(4) Uani 1 1 d . U . . .
H39 H 0.707280 0.334640 0.915022 0.098 Uiso 1 1 calc R . . . .
C19 C 0.5940(5) 0.2199(4) 0.7648(7) 0.082(4) Uani 1 1 d D U . . .
H19A H 0.607752 0.233207 0.809580 0.098 Uiso 1 1 calc R . . . .
H19B H 0.624537 0.205211 0.765701 0.098 Uiso 1 1 calc R . . . .
C2 C 0.5328(7) 0.4250(4) 0.8459(9) 0.091(5) Uani 1 1 d . U . . .
C1 C 0.5863(6) 0.4247(4) 0.8906(8) 0.087(4) Uani 1 1 d . U . . .
C64 C 0.8676(9) 0.500000 0.6370(11) 0.091(6) Uani 1 2 d S TU P . .
H64 H 0.885828 0.500001 0.608646 0.109 Uiso 1 2 calc RS T P . .
C40 C 0.6769(6) 0.3923(4) 0.9649(8) 0.098(4) Uani 1 1 d D U . . .
H40 H 0.686872 0.416599 0.988683 0.118 Uiso 1 1 calc R . . . .
C30 C 0.7771(6) 0.2865(4) 0.8943(7) 0.098(5) Uani 1 1 d D U . . .
H30A H 0.782502 0.263049 0.875456 0.118 Uiso 1 1 calc R . . . .
H30B H 0.748125 0.282740 0.908944 0.118 Uiso 1 1 calc R . . . .
C62 C 0.8286(9) 0.4682(5) 0.6988(9) 0.113(5) Uani 1 1 d . U . . .
C41 C 0.6939(7) 0.3627(4) 1.0227(8) 0.098(5) Uiso 1 1 d D U . . .
C9 C 0.4772(8) 0.2622(5) 0.8726(10) 0.127(6) Uiso 1 1 d D U . . .
C3AA C 0.9264(6) 0.4301(5) 0.6318(8) 0.104(5) Uani 1 1 d D U . . .
H3AA H 0.925869 0.449375 0.599300 0.125 Uiso 1 1 calc R . . . .
H3AB H 0.931572 0.406317 0.613670 0.125 Uiso 1 1 calc R . . . .
C35 C 0.7633(7) 0.3843(5) 0.8394(9) 0.106(5) Uani 1 1 d . U . . .
C37 C 0.7247(8) 0.4204(5) 0.9006(10) 0.113(5) Uani 1 1 d . U . . .
O7W O 0.6564(7) 0.3927(5) 0.6160(9) 0.193(7) Uiso 1 1 d . U . . .
C33 C 0.8269(8) 0.2434(5) 1.0315(10) 0.125(6) Uiso 1 1 d D U . . .
C31 C 0.8295(6) 0.2962(4) 0.9577(8) 0.101(5) Uiso 1 1 d D U . . .
C36 C 0.7507(9) 0.4183(6) 0.8585(11) 0.129(6) Uani 1 1 d . U . . .
C32 C 0.8599(9) 0.2627(5) 1.0025(11) 0.150(8) Uiso 1 1 d D U . . .
C63 C 0.8119(12) 0.500000 0.7217(13) 0.122(8) Uani 1 2 d S TU P . .
C20 C 0.5481(8) 0.1940(5) 0.7589(10) 0.136(7) Uiso 1 1 d D U . . .
Co1A Co 0.5619(10) 0.500000 0.8466(12) 0.050(5) Uani 0.35 2 d S TU P A 2
O1W O 0.5381(12) 0.500000 0.9448(15) 0.230(12) Uiso 1 2 d S TU P . .
O3W O 0.5665(9) 0.4532(6) 0.3464(12) 0.251(10) Uiso 1 1 d . U . . .
C5AA C 0.9750(10) 0.4369(7) 0.7044(11) 0.177(9) Uiso 1 1 d D U . . .
C53 C 0.8622(9) 0.3950(5) 0.3874(11) 0.145(7) Uiso 1 1 d D U . . .
O4W O 0.5794(9) 0.4515(6) 0.1315(12) 0.250(9) Uiso 1 1 d . U . . .
C7AA C 1.0304(13) 0.4332(10) 0.7021(18) 0.233(14) Uiso 1 1 d D U . . .
C54 C 0.8297(12) 0.3643(8) 0.3401(15) 0.204(11) Uiso 1 1 d D U . . .
C42 C 0.6714(12) 0.3724(8) 1.0755(14) 0.202(11) Uiso 1 1 d D U . . .
O1S O 0.6272(4) 0.2455(3) 0.4933(6) 0.091(3) Uiso 1 1 d . U . . .
O2S O 0.6876(6) 0.3044(4) 0.3965(7) 0.137(4) Uiso 1 1 d D U . . .
Co2 Co 0.57407(9) 0.44895(6) 0.24304(15) 0.0823(10) Uani 0.75 1 d . U . C 2
Co4B Co 0.7286(7) 0.3457(5) 0.6038(10) 0.089(4) Uani 0.2 1 d . U . D 2
N1S N 0.6295(8) 0.1972(6) 0.4286(11) 0.167(7) Uiso 1 1 d . U . . .
C1S C 0.6140(10) 0.2337(7) 0.4362(13) 0.150(8) Uiso 1 1 d . U . . .
C3S C 0.6198(13) 0.1844(9) 0.3585(17) 0.217(12) Uiso 1 1 d . U . . .
C2S C 0.6633(12) 0.1727(9) 0.4929(16) 0.206(12) Uiso 1 1 d . U . . .
O8W O 1.000000 0.500000 0.500000 0.26(2) Uiso 1 4 d S TU P . .
N2S N 0.7267(19) 0.2723(12) 0.339(2) 0.341(19) Uiso 1 1 d D U . . .
C6S C 0.774(2) 0.2896(15) 0.319(3) 0.36(3) Uiso 1 1 d . U . . .
O9W O 0.5491(10) 0.3469(6) 0.5114(12) 0.251(9) Uiso 1 1 d . U . . .
O5W O 0.5939(10) 0.4026(7) 0.4087(13) 0.278(11) Uiso 1 1 d . U . . .
C5S C 0.7320(16) 0.2418(12) 0.383(2) 0.245(15) Uiso 1 1 d D U . . .
O2W O 0.5786(12) 0.500000 0.7743(15) 0.226(12) Uiso 1 2 d S TU P . .
C44 C 0.6621(11) 0.3578(8) 1.1868(15) 0.188(10) Uiso 1 1 d D U . . .
C10 C 0.4165(10) 0.2698(9) 0.8458(16) 0.201(11) Uiso 1 1 d D U . . .
C21 C 0.5677(13) 0.1643(8) 0.8192(14) 0.210(12) Uiso 1 1 d D U . . .
C43 C 0.6877(17) 0.3464(11) 1.1382(18) 0.297(19) Uiso 1 1 d D U . . .
C22 C 0.5124(15) 0.1540(11) 0.815(2) 0.283(18) Uiso 1 1 d D U . . .
C11 C 0.375(2) 0.2382(14) 0.812(3) 0.43(3) Uiso 1 1 d D U . . .
O12 O 0.7510(13) 0.5448(9) 0.8339(17) 0.067(9) Uiso 0.25 1 d . U . . .
O0AA O 0.769(2) 0.3010(15) 0.596(2) 0.47(2) Uiso 1 1 d . U . . .
C1AA C 1.0821(18) 0.4453(14) 0.770(2) 0.36(2) Uiso 1 1 d D U . . .
C4S C 0.7094(18) 0.3053(13) 0.358(2) 0.31(2) Uiso 1 1 d D U . . .
C55 C 0.862(2) 0.3244(16) 0.360(3) 0.19(2) Uiso 0.5 1 d . U . . .
C55' C 0.828(3) 0.4366(19) 0.302(4) 0.23(3) Uiso 0.5 1 d . U . . .
C16 C 0.5312(5) 0.2736(3) 0.7046(6) 0.062(3) Uani 1 1 d D U . . .
C17 C 0.5321(5) 0.2876(3) 0.7644(7) 0.064(3) Uani 1 1 d D U . . .
H17 H 0.561729 0.281011 0.807673 0.077 Uiso 1 1 calc R . . . .
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
O7 Co5 O6 95.6(4) . 2_656
O7 Co5 O8 82.3(4) . .
O7 Co5 O1S 94.1(4) . .
O7 Co5 O9W 86.3(6) . .
O6 Co5 O9W 90.3(7) 2_656 .
O5 Co5 O7 168.3(4) 2_656 .
O5 Co5 O6 80.7(4) 2_656 2_656
O5 Co5 O8 100.2(4) 2_656 .
O5 Co5 O1S 97.0(4) 2_656 .
O5 Co5 O9W 82.7(7) 2_656 .
O8 Co5 O6 173.8(4) . 2_656
O8 Co5 O1S 96.3(4) . .
O8 Co5 O9W 83.7(7) . .
O1S Co5 O6 89.6(4) . 2_656
O1S Co5 O9W 179.6(7) . .
O4 Co3 O15 92.6(4) 2_656 .
O4 Co3 O2S 91.2(5) 2_656 .
O4 Co3 O5W 86.7(7) 2_656 .
O15 Co3 O2S 92.0(5) . .
O15 Co3 O5W 88.7(7) . .
O5 Co3 O4 82.9(4) 2_656 2_656
O5 Co3 O15 174.6(4) 2_656 .
O5 Co3 O2S 90.9(5) 2_656 .
O5 Co3 O5W 88.2(7) 2_656 .
O14 Co3 O4 170.9(4) . 2_656
O14 Co3 O15 82.0(4) . .
O14 Co3 O5 102.1(4) . 2_656
O14 Co3 O2S 96.3(5) . .
O14 Co3 O5W 85.8(7) . .
O2S Co3 O5W 177.8(7) . .
O8 Co4A O9 80.1(4) . .
O8 Co4A O13 154.7(4) . .
O14 Co4A O8 99.8(4) . .
O14 Co4A O9 153.4(5) . .
O14 Co4A O13 82.5(4) . .
O14 Co4A O7W 111.8(6) . .
O13 Co4A O9 86.7(4) . .
O7W Co4A O8 93.4(6) . .
O7W Co4A O9 94.7(6) . .
O7W Co4A O13 109.2(6) . .
Co4B Co4A O8 85.7(16) . .
Co4B Co4A O9 65.4(15) . .
Co4B Co4A O14 88.1(16) . .
Co4B Co4A O13 69.1(16) . .
Co4B Co4A O7W 159.9(17) . .
O2 Co1B O2 104.1(12) 6_565 .
O2 Co1B O1 81.0(4) 6_565 6_565
O2 Co1B O1 81.0(4) . .
O2 Co1B O1 168.9(9) . 6_565
O2 Co1B O1 168.9(9) 6_565 .
O2 Co1B O2W 87.0(8) 6_565 .
O2 Co1B O2W 87.0(8) . .
O1 Co1B O1 92.3(11) . 6_565
O1 Co1B O2W 83.5(8) 6_565 .
O1 Co1B O2W 83.5(8) . .
O1W Co1B O2 95.1(9) . .
O1W Co1B O2 95.1(9) . 6_565
O1W Co1B O1 94.3(10) . 6_565
O1W Co1B O1 94.3(10) . .
O1W Co1B O2W 176.7(17) . .
O4AA Co2' C63 64.2(7) 6_565 .
O4AA Co2' O12 171.9(12) 6_565 .
O12 Co2' C63 122.1(12) . .
O11 Co1' O11 111.5(9) . 6_565
O11 Co1' O12 72.2(10) . 6_565
O11 Co1' O12 72.2(10) 6_565 .
O11 Co1' O12 171.7(12) 6_565 6_565
O11 Co1' O12 171.7(12) . .
O12 Co1' O12 103.1(19) 6_565 .
C24 O7 Co5 111.6(8) . .
C13 O4 Co3 110.3(7) . 2_656
C15 O6 Co5 109.9(7) . 2_656
C47 O15 Co3 110.0(8) . .
Co5 O5 Co3 137.2(5) 2_656 2_656
C14 O5 Co5 112.1(7) . 2_656
C14 O5 Co3 109.8(7) . 2_656
C57 O16 Co2 109.8(8) . .
Co5 O8 Co4B 142.4(7) . .
Co4A O8 Co5 136.9(5) . .
Co4A O8 Co4B 21.2(4) . .
C25 O8 Co5 108.4(9) . .
C25 O8 Co4A 111.7(9) . .
C25 O8 Co4B 108.7(10) . .
C26 O9 Co4A 107.0(8) . .
C26 O9 Co4B 112.8(10) . .
Co4B O9 Co4A 20.7(4) . .
C3 O3 Co2 111.5(9) . 2_656
Co3 O14 Co4A 137.2(6) . .
Co3 O14 Co4B 139.4(7) . .
Co4A O14 Co4B 20.9(4) . .
C46 O14 Co3 111.4(9) . .
C46 O14 Co4A 111.2(9) . .
C46 O14 Co4B 105.2(10) . .
C58 O17 Co2 111.2(4) . 6_565
C58 O17 Co2 111.2(4) . .
Co2 O17 Co2 137.5(8) 6_565 .
C45 O13 Co4A 109.4(9) . .
C45 O13 Co4B 111.0(10) . .
Co4B O13 Co4A 21.3(4) . .
Co1B O2 Co2 136.1(8) . 2_656
C2 O2 Co1B 112.8(11) . .
C2 O2 Co1A 112.0(11) . .
C2 O2 Co2 109.7(9) . 2_656
Co2 O2 Co1A 137.9(8) 2_656 .
C1 O1 Co1B 108.2(10) . .
C1 O1 Co1A 111.1(10) . .
C13 C12 C7 121.4(11) . .
C13 C12 C17 116.0(12) . .
C17 C12 C7 122.4(11) . .
C56 C59 C56 121.0(18) 6_565 .
C24 C23 C18 118.8(13) . .
C28 C23 C24 116.4(13) . .
C28 C23 C18 124.6(13) . .
C12 C7 H7 106.4 . .
C12 C7 C8 113.3(11) . .
C4 C7 C12 110.2(11) . .
C4 C7 H7 106.4 . .
C4 C7 C8 113.5(12) . .
C8 C7 H7 106.4 . .
C47 C48 C51 118.1(12) . .
C49 C48 C47 115.6(12) . .
C49 C48 C51 126.2(12) . .
O7 C24 C23 123.6(13) . .
O7 C24 C25 115.8(13) . .
C25 C24 C23 120.7(14) . .
O15 C47 C48 123.4(13) . .
O15 C47 C46 117.5(13) . .
C46 C47 C48 119.1(14) . .
C59 C56 C51 121.4(12) . .
C57 C56 C59 118.5(13) . .
C57 C56 C51 119.9(12) . .
C5 C4 C7 124.6(13) . .
C3 C4 C7 118.9(13) . .
C3 C4 C5 116.4(14) . .
O6 C15 C14 115.9(11) . .
O6 C15 C16 123.8(11) . .
C16 C15 C14 120.3(12) . .
O17 C58 C57 120.5(10) . .
O17 C58 C57 120.5(10) . 6_565
C57 C58 C57 118(2) 6_565 .
C12 C13 O4 121.0(11) . .
C12 C13 C14 122.8(12) . .
C14 C13 O4 116.1(10) . .
C28 C27 C26 114.2(14) . .
C28 C27 C29 124.8(13) . .
C26 C27 C29 121.0(13) . .
C23 C18 C19 114.0(12) . .
C23 C18 C16 109.8(11) . .
C19 C18 C16 111.6(11) . .
C48 C49 H49 117.1 . .
C50 C49 C48 125.8(14) . .
C50 C49 H49 117.1 . .
C37 O11 Co1' 121.9(13) . .
C23 C28 H28 116.5 . .
C27 C28 C23 127.1(15) . .
C27 C28 H28 116.5 . .
O5 C14 C15 120.3(11) . .
O5 C14 C13 120.3(11) . .
C13 C14 C15 119.3(12) . .
C48 C51 C56 110.0(10) . .
C48 C51 C52 112.4(11) . .
C52 C51 C56 111.3(11) . .
C4 C5 H5 118.1 . .
C6 C5 C4 123.7(14) . .
C6 C5 H5 118.1 . .
O13 C45 C46 116.4(14) . .
C50 C45 O13 124.5(14) . .
C50 C45 C46 119.1(14) . .
O16 C57 C56 122.3(12) . .
O16 C57 C58 116.0(13) . .
C56 C57 C58 121.6(14) . .
O9 C26 C27 121.6(13) . .
O9 C26 C25 116.1(13) . .
C25 C26 C27 122.3(14) . .
C27 C29 H29 105.6 . .
C27 C29 C34 110.7(12) . .
C34 C29 H29 105.6 . .
C30 C29 C27 114.9(12) . .
C30 C29 H29 105.6 . .
C30 C29 C34 113.5(13) . .
C62 O4AA Co2' 103.7(12) . 6_565
C61 C60 C50 107.1(12) . .
C3AA C60 C61 115.1(14) . .
C3AA C60 C50 111.8(13) . .
C64 C61 C60 123.2(18) . .
C64 C61 C62 114.6(18) . .
C62 C61 C60 122.1(15) . .
C39 C34 C29 120.7(14) . .
C35 C34 C29 120.6(16) . .
C35 C34 C39 118.6(17) . .
C49 C50 C45 118.6(14) . .
C49 C50 C60 123.5(14) . .
C45 C50 C60 117.9(14) . .
O3 C3 C4 123.2(14) . .
O3 C3 C2 117.8(13) . .
C2 C3 C4 118.9(14) . .
C7 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C9 C8 C7 114.1(13) . .
C9 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
O14 C46 C47 118.6(14) . .
O14 C46 C45 119.7(14) . .
C47 C46 C45 121.8(15) . .
O8 C25 C24 121.2(14) . .
O8 C25 C26 119.4(13) . .
C24 C25 C26 119.2(14) . .
C5 C6 C1 117.7(14) . .
C5 C6 C40 122.3(14) . .
C1 C6 C40 119.2(14) . .
C51 C52 C53 113.9(13) . .
C55' C52 C51 114(3) . .
C55' C52 C53 98(3) . .
C39 C38 C40 122.2(15) . .
C39 C38 C37 121.1(18) . .
C37 C38 C40 116.7(16) . .
C34 C39 H39 119.0 . .
C38 C39 C34 121.9(16) . .
C38 C39 H39 119.0 . .
C18 C19 H19A 108.7 . .
C18 C19 H19B 108.7 . .
C18 C19 C20 114.2(13) . .
H19A C19 H19B 107.6 . .
C20 C19 H19A 108.7 . .
C20 C19 H19B 108.7 . .
O2 C2 C3 118.7(14) . .
C1 C2 O2 119.3(14) . .
C1 C2 C3 122.0(15) . .
C6 C1 O1 122.2(14) . .
C2 C1 O1 116.9(14) . .
C2 C1 C6 120.9(15) . .
C61 C64 C61 126(3) . 6_565
C61 C64 H64 117.1 . .
C61 C64 H64 117.1 6_565 .
C6 C40 C38 113.1(12) . .
C6 C40 H40 107.2 . .
C38 C40 H40 107.2 . .
C41 C40 C6 109.8(13) . .
C41 C40 C38 112.0(13) . .
C41 C40 H40 107.2 . .
C29 C30 H30A 108.5 . .
C29 C30 H30B 108.5 . .
C29 C30 C31 115.1(13) . .
H30A C30 H30B 107.5 . .
C31 C30 H30A 108.5 . .
C31 C30 H30B 108.5 . .
O4AA C62 C61 116.1(16) . .
O4AA C62 C63 116(2) . .
C63 C62 C61 127(2) . .
C40 C41 C42 110.5(17) . .
C10 C9 C8 114.0(19) . .
C60 C3AA H3AA 109.2 . .
C60 C3AA H3AB 109.2 . .
C60 C3AA C5AA 111.9(16) . .
H3AA C3AA H3AB 107.9 . .
C5AA C3AA H3AA 109.2 . .
C5AA C3AA H3AB 109.2 . .
C34 C35 C36 118.8(19) . .
O10 C35 C34 121.2(18) . .
O10 C35 C36 119.9(18) . .
O11 C37 C38 123.5(19) . .
O11 C37 C36 117.5(19) . .
C38 C37 C36 118.8(19) . .
C30 C31 C32 113.7(15) . .
C35 C36 O12 132(2) . 6_565
C37 C36 C35 120.6(19) . .
C37 C36 O12 106(2) . 6_565
C33 C32 C31 112.2(16) . .
C62 C63 Co2' 172.7(17) . .
C62 C63 Co2' 172.7(17) 6_565 6_565
C62 C63 Co2' 75.1(10) 6_565 .
C62 C63 Co2' 75.1(10) . 6_565
C62 C63 C62 110(3) . 6_565
C19 C20 C21 113.2(18) . .
O2 Co1A O2 98.5(12) 6_565 .
O2 Co1A O1 79.9(4) . .
O2 Co1A O1 158.8(11) . 6_565
O2 Co1A O1 158.8(11) 6_565 .
O2 Co1A O1 79.9(4) 6_565 6_565
O1 Co1A O1 94.0(12) 6_565 .
O2W Co1A O2 101.3(11) . .
O2W Co1A O2 101.3(11) . 6_565
O2W Co1A O1 99.7(10) . .
O2W Co1A O1 99.7(10) . 6_565
C3AA C5AA C7AA 111(2) . .
C54 C53 C52 112.5(19) . .
C5AA C7AA C1AA 115(3) . .
C53 C54 C55 113(3) . .
C43 C42 C41 116(2) . .
C1S O1S Co5 117.8(14) . .
C4S O2S Co3 119(3) . .
O16 Co2 O3W 94.8(6) . .
O3 Co2 O16 92.3(4) 2_656 .
O3 Co2 O2 82.2(4) 2_656 2_656
O3 Co2 O3W 99.7(7) 2_656 .
O17 Co2 O16 82.3(5) . .
O17 Co2 O3 169.8(6) . 2_656
O17 Co2 O2 101.7(5) . 2_656
O17 Co2 O3W 89.5(8) . .
O2 Co2 O16 169.9(5) 2_656 .
O2 Co2 O3W 94.5(7) 2_656 .
Co4A Co4B O8 73.1(15) . .
Co4A Co4B O9 93.9(17) . .
Co4A Co4B O14 71.0(14) . .
Co4A Co4B O13 89.6(17) . .
Co4A Co4B O0AA 162(3) . .
O8 Co4B O14 93.6(8) . .
O9 Co4B O8 82.6(7) . .
O9 Co4B O14 164.9(10) . .
O9 Co4B O13 96.2(9) . .
O9 Co4B O0AA 95.4(15) . .
O13 Co4B O8 162.5(9) . .
O13 Co4B O14 83.0(7) . .
O13 Co4B O0AA 105.1(16) . .
O0AA Co4B O8 92.4(16) . .
O0AA Co4B O14 99.5(16) . .
C1S N1S C3S 119(2) . .
C1S N1S C2S 122(2) . .
C3S N1S C2S 119(2) . .
O1S C1S N1S 119(2) . .
C5S N2S C6S 128(4) . .
C4S N2S C6S 99(4) . .
C4S N2S C5S 115(5) . .
N2S C5S O0AA 158(4) . 7_656
C9 C10 C11 119(3) . .
C22 C21 C20 99(2) . .
C42 C43 C44 112(3) . .
Co2' O12 Co1' 136.5(19) . .
C36 O12 Co2' 101(2) 6_565 .
C36 O12 Co1' 122(2) 6_565 .
C5S O0AA Co4B 133(3) 7_656 .
O2S C4S N2S 120(4) . .
C15 C16 C18 120.2(11) . .
C17 C16 C15 117.5(12) . .
C17 C16 C18 122.2(11) . .
C12 C17 H17 118.0 . .
C16 C17 C12 123.9(12) . .
C16 C17 H17 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co5 O7 2.003(9) .
Co5 O6 2.131(9) 2_656
Co5 O5 1.999(9) 2_656
Co5 O8 2.047(10) .
Co5 O1S 2.095(10) .
Co5 O9W 2.30(2) .
Co3 O4 2.027(9) 2_656
Co3 O15 2.049(9) .
Co3 O5 2.026(9) 2_656
Co3 O14 1.997(11) .
Co3 O2S 2.161(14) .
Co3 O5W 2.34(3) .
Co4A O8 2.007(11) .
Co4A O9 2.137(10) .
Co4A O14 2.002(10) .
Co4A O13 2.088(11) .
Co4A O7W 2.004(18) .
Co4A Co4B 0.757(13) .
Co1B O2 1.969(18) .
Co1B O2 1.969(18) 6_565
Co1B O1 2.106(19) 6_565
Co1B O1 2.106(19) .
Co1B O1W 1.94(3) .
Co1B O2W 2.36(3) .
Co2' O4AA 1.836(14) 6_565
Co2' C63 2.50(2) .
Co2' O12 1.91(3) .
Co1' O11 2.033(13) 6_565
Co1' O11 2.033(13) .
Co1' O12 2.09(3) .
Co1' O12 2.09(3) 6_565
O7 C24 1.360(16) .
O4 C13 1.405(15) .
O6 C15 1.369(15) .
O15 C47 1.369(16) .
O5 C14 1.367(14) .
O16 C57 1.383(16) .
O16 Co2 2.097(9) .
O8 C25 1.333(15) .
O8 Co4B 2.09(2) .
O9 C26 1.393(17) .
O9 Co4B 1.95(2) .
O3 C3 1.347(16) .
O3 Co2 2.031(9) 2_656
O14 C46 1.365(17) .
O14 Co4B 2.12(2) .
O17 C58 1.36(2) .
O17 Co2 2.006(6) .
O17 Co2 2.006(6) 6_565
O13 C45 1.389(17) .
O13 Co4B 1.95(2) .
O2 C2 1.368(17) .
O2 Co1A 2.049(19) .
O2 Co2 2.047(10) 2_656
O1 C1 1.402(17) .
O1 Co1A 2.08(2) .
C12 C7 1.537(17) .
C12 C13 1.359(12) .
C12 C17 1.384(12) .
C59 C56 1.409(15) 6_565
C59 C56 1.409(15) .
C23 C24 1.402(18) .
C23 C18 1.503(19) .
C23 C28 1.392(19) .
C7 H7 1.0000 .
C7 C4 1.480(19) .
C7 C8 1.555(14) .
C48 C47 1.437(18) .
C48 C49 1.390(17) .
C48 C51 1.488(18) .
C24 C25 1.381(19) .
C47 C46 1.371(19) .
C56 C51 1.532(18) .
C56 C57 1.387(18) .
C4 C5 1.418(19) .
C4 C3 1.411(19) .
C15 C14 1.385(12) .
C15 C16 1.378(12) .
C58 C57 1.400(17) .
C58 C57 1.400(17) 6_565
C13 C14 1.371(12) .
C27 C28 1.349(19) .
C27 C26 1.425(18) .
C27 C29 1.504(19) .
C18 C19 1.522(14) .
C18 C16 1.559(18) .
C49 H49 0.9500 .
C49 C50 1.332(17) .
O11 C37 1.36(2) .
C28 H28 0.9500 .
C51 C52 1.530(14) .
C5 H5 0.9500 .
C5 C6 1.349(19) .
C45 C50 1.38(2) .
C45 C46 1.40(2) .
C26 C25 1.400(19) .
C29 H29 1.0000 .
C29 C34 1.57(2) .
C29 C30 1.492(14) .
O4AA C62 1.37(2) .
C60 C61 1.55(2) .
C60 C50 1.55(2) .
C60 C3AA 1.528(16) .
C61 C64 1.374(19) .
C61 C62 1.43(2) .
C34 C39 1.40(2) .
C34 C35 1.39(2) .
C3 C2 1.40(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.531(16) .
O10 C35 1.36(2) .
C6 C1 1.40(2) .
C6 C40 1.57(2) .
C52 C53 1.545(16) .
C52 C55' 1.41(7) .
C38 C39 1.324(19) .
C38 C40 1.57(2) .
C38 C37 1.39(2) .
C39 H39 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.536(16) .
C2 C1 1.34(2) .
C64 H64 0.9500 .
C40 H40 1.0000 .
C40 C41 1.556(15) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.510(15) .
C62 C63 1.42(2) .
C41 C42 1.562(18) .
C9 C10 1.523(18) .
C3AA H3AA 0.9900 .
C3AA H3AB 0.9900 .
C3AA C5AA 1.550(17) .
C35 C36 1.40(3) .
C37 C36 1.39(3) .
C33 C32 1.494(17) .
C31 C32 1.549(16) .
C36 O12 1.45(4) 6_565
C20 C21 1.589(18) .
Co1A O2W 1.81(4) .
O3W Co2 2.34(2) .
C5AA C7AA 1.552(19) .
C53 C54 1.509(18) .
C7AA C1AA 1.57(2) .
C54 C55 1.67(6) .
C42 C43 1.545(19) .
O1S C1S 1.20(2) .
O2S C4S 1.218(19) .
Co4B O0AA 2.02(5) .
N1S C1S 1.44(3) .
N1S C3S 1.49(3) .
N1S C2S 1.55(3) .
N2S C6S 1.67(6) .
N2S C5S 1.43(2) .
N2S C4S 1.43(2) .
C5S O0AA 1.64(5) 7_656
C44 C43 1.560(19) .
C10 C11 1.56(2) .
C21 C22 1.532(19) .
C16 C17 1.377(12) .
C17 H17 0.9500 .
