#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:29:11 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518760.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_4518760
loop_
_publ_author_name
'Ma, Yun-Xiang'
'Gao, Bin'
'Li, Yongxin'
'Wei, Wei'
'Zhao, Yanli'
'Ma, Jian-Fang'
_publ_section_title
;
 Macrocycle-Based Metal-Organic Frameworks with NO₂-Driven
 On/Off Switch of Conductivity.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              27066
_journal_page_last               27073
_journal_paper_doi               10.1021/acsami.1c05481
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C78 H82 Co2 N2 O38'
_chemical_formula_weight         1785.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.729(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4181(12)
_cell_length_b                   15.9230(15)
_cell_length_c                   21.1268(18)
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.8587
_cell_measurement_theta_min      2.4314
_cell_volume                     4117.4(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.760
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     2828
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1020P)²+22.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4415
_reflns_number_total             8142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c05481_si_002.cif
_cod_data_source_block           A-100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518759--4518761.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4518760
_shelx_shelxl_version_number     2018/3
_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_min   0.873
_shelx_estimated_absorpt_t_max   0.990
_exptl_absorpt_special_details
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Co1 Co 0.76727(15) 0.750000 0.95332(7) 0.0634(5) Uani 1 2 d DS T P . .
O1 O 1.0936(13) 0.8241(10) 1.0976(6) 0.122(5) Uani 0.5 1 d D . P A -1
H1A H 1.111636 0.773315 1.096530 0.183 Uiso 0.5 1 d R U P A -1
H1B H 1.142883 0.859766 1.108920 0.183 Uiso 0.5 1 d R U P A -1
O2 O 1.1190(17) 0.9599(12) 1.0229(7) 0.162(9) Uani 0.5 1 d D . P A -1
H2A H 1.183585 0.942866 1.025132 0.244 Uiso 0.5 1 d R U P A -1
H2B H 1.096924 1.000583 0.998912 0.244 Uiso 0.5 1 d R U P A -1
O3 O 1.1366(16) 0.8115(13) 0.9585(9) 0.168(8) Uani 0.5 1 d D . P A -1
H3A H 1.195792 0.817156 0.984074 0.252 Uiso 0.5 1 d R U P A -1
H3B H 1.129891 0.833126 0.921814 0.252 Uiso 0.5 1 d R U P A -1
Co2 Co 1.0063(2) 0.86007(19) 1.00450(12) 0.0836(9) Uani 0.5 1 d D . P A -1
C1 C 0.8529(14) 0.6179(17) 0.8746(10) 0.054(2) Uani 0.523(8) 1 d D U P B 1
C2 C 0.8243(13) 0.5680(12) 0.8145(6) 0.050(2) Uani 0.523(8) 1 d DG U P B 1
C3 C 0.7389(14) 0.5947(11) 0.7676(8) 0.048(2) Uani 0.523(8) 1 d DG U P B 1
H3 H 0.700375 0.644787 0.773823 0.057 Uiso 0.523(8) 1 calc R U P B 1
C4 C 0.7099(14) 0.5482(11) 0.7117(7) 0.044(2) Uani 0.523(8) 1 d DG U P B 1
C5 C 0.7663(16) 0.4750(11) 0.7026(7) 0.045(3) Uani 0.523(8) 1 d DG U P B 1
H5 H 0.746511 0.443165 0.664403 0.054 Uiso 0.523(8) 1 calc R U P B 1
C6 C 0.8517(18) 0.4483(12) 0.7495(9) 0.051(2) Uani 0.523(8) 1 d DG U P B 1
C7 C 0.8807(15) 0.4948(12) 0.8055(7) 0.052(2) Uani 0.523(8) 1 d DG U P B 1
H7 H 0.939091 0.476559 0.837552 0.062 Uiso 0.523(8) 1 calc R U P B 1
C8 C 0.9191(16) 0.3742(11) 0.7374(9) 0.055(3) Uani 0.523(8) 1 d D U P B 1
C9 C 0.6048(11) 0.5378(9) 0.6079(6) 0.039(3) Uani 0.523(8) 1 d D U P B 1
H9A H 0.588391 0.477954 0.614694 0.047 Uiso 0.523(8) 1 calc R U P B 1
H9B H 0.670468 0.540746 0.587225 0.047 Uiso 0.523(8) 1 calc R U P B 1
C10 C 0.5098(8) 0.5783(8) 0.5656(6) 0.037(2) Uani 0.523(8) 1 d DG U P B 1
C11 C 0.4085(9) 0.5391(8) 0.5584(6) 0.037(2) Uani 0.523(8) 1 d DG U P B 1
C12 C 0.3226(8) 0.5685(9) 0.5129(7) 0.038(2) Uani 0.523(8) 1 d DG U P B 1
C13 C 0.3380(10) 0.6370(10) 0.4747(8) 0.033(2) Uani 0.523(8) 1 d DG U P B 1
H13 H 0.279309 0.657121 0.443673 0.039 Uiso 0.523(8) 1 calc R U P B 1
C14 C 0.4394(11) 0.6763(9) 0.4820(8) 0.032(2) Uani 0.523(8) 1 d DG U P B 1
C15 C 0.5253(9) 0.6469(8) 0.5274(7) 0.038(2) Uani 0.523(8) 1 d DG U P B 1
C16 C 0.634(2) 0.750000 0.5861(9) 0.048(3) Uani 0.523(8) 2 d DS TU P B 1
H16A H 0.704418 0.750001 0.615875 0.057 Uiso 0.523(8) 2 calc R U P B 1
H16B H 0.571800 0.750000 0.610055 0.057 Uiso 0.523(8) 2 calc R U P B 1
C17 C 0.4633(19) 0.750000 0.4399(8) 0.032(3) Uani 0.523(8) 2 d DS TU P B 1
H17 H 0.543022 0.749999 0.437371 0.039 Uiso 0.523(8) 2 calc R U P B 1
C18 C 0.398(4) 0.750000 0.3720(10) 0.047(5) Uani 0.523(8) 2 d DS TU P B 1
H18A H 0.418702 0.700928 0.348601 0.070 Uiso 0.261(4) 1 calc R U P B 1
H18B H 0.320038 0.747717 0.373831 0.070 Uiso 0.523(8) 2 calc R U P B 1
H18C H 0.414317 0.801355 0.349722 0.070 Uiso 0.261(4) 1 calc R U P B 1
C19 C 0.3459(12) 0.4858(11) 0.6489(7) 0.046(2) Uani 0.523(8) 1 d D U P B 1
H19A H 0.380291 0.450600 0.685466 0.056 Uiso 0.523(8) 1 calc R U P B 1
H19B H 0.358601 0.545273 0.661651 0.056 Uiso 0.523(8) 1 calc R U P B 1
C20 C 0.1423(16) 0.5254(17) 0.4402(8) 0.041(4) Uani 0.523(8) 1 d D U P B 1
H20A H 0.140845 0.581752 0.421430 0.062 Uiso 0.523(8) 1 calc R U P B 1
H20B H 0.067544 0.507376 0.442296 0.062 Uiso 0.523(8) 1 calc R U P B 1
H20C H 0.175647 0.486043 0.413573 0.062 Uiso 0.523(8) 1 calc R U P B 1
C21 C 0.2096(11) 0.5271(10) 0.5082(7) 0.042(2) Uani 0.523(8) 1 d D U P B 1
H21 H 0.222485 0.467312 0.521888 0.050 Uiso 0.523(8) 1 calc R U P B 1
C22 C 0.1462(12) 0.5682(10) 0.5565(6) 0.041(2) Uani 0.523(8) 1 d DG U P B 1
C23 C 0.1632(11) 0.5367(8) 0.6188(6) 0.046(2) Uani 0.523(8) 1 d DG U P B 1
C24 C 0.1086(11) 0.5718(9) 0.6646(6) 0.049(2) Uani 0.523(8) 1 d DG U P B 1
C25 C 0.0370(12) 0.6384(9) 0.6483(6) 0.051(2) Uani 0.523(8) 1 d DG U P B 1
C26 C 0.0200(13) 0.6699(8) 0.5860(7) 0.047(2) Uani 0.523(8) 1 d DG U P B 1
C27 C 0.0746(14) 0.6349(10) 0.5402(6) 0.042(2) Uani 0.523(8) 1 d DG U P B 1
H27 H 0.062924 0.656423 0.497633 0.050 Uiso 0.523(8) 1 calc R U P B 1
C28 C -0.0493(16) 0.750000 0.5707(11) 0.049(3) Uani 0.523(8) 2 d DS TU P B 1
H28 H -0.101349 0.750000 0.601996 0.059 Uiso 0.523(8) 2 calc R U P B 1
C29 C -0.121(4) 0.750000 0.5048(14) 0.063(5) Uani 0.523(8) 2 d DS TU P B 1
H29A H -0.162277 0.802680 0.498699 0.094 Uiso 0.261(4) 1 calc R U P B 1
H29B H -0.075071 0.744730 0.471613 0.094 Uiso 0.523(8) 2 calc R U P B 1
H29C H -0.171972 0.702591 0.501710 0.094 Uiso 0.261(4) 1 calc R U P B 1
C30 C 0.1276(13) 0.5345(13) 0.7311(7) 0.058(3) Uani 0.523(8) 1 d D U P B 1
H30A H 0.075538 0.558023 0.757155 0.070 Uiso 0.523(8) 1 calc R U P B 1
H30B H 0.118989 0.472673 0.729227 0.070 Uiso 0.523(8) 1 calc R U P B 1
C31 C -0.006(2) 0.750000 0.7191(12) 0.060(3) Uani 0.523(8) 2 d DS TU P B 1
H31A H -0.044176 0.750000 0.756394 0.072 Uiso 0.523(8) 2 calc R U P B 1
H31B H 0.073139 0.750000 0.737709 0.072 Uiso 0.523(8) 2 calc R U P B 1
C32 C 0.2834(11) 0.5181(12) 0.8134(7) 0.072(3) Uani 0.523(8) 1 d DG U P B 1
C33 C 0.3953(12) 0.5286(13) 0.8324(9) 0.077(3) Uani 0.523(8) 1 d DG U P B 1
H33 H 0.434599 0.565119 0.808929 0.092 Uiso 0.523(8) 1 calc R U P B 1
C34 C 0.4497(10) 0.4857(12) 0.8856(9) 0.082(3) Uani 0.523(8) 1 d DG U P B 1
C35 C 0.3923(12) 0.4323(11) 0.9199(7) 0.081(3) Uani 0.523(8) 1 d DG U P B 1
H35 H 0.429470 0.402975 0.956271 0.097 Uiso 0.523(8) 1 calc R U P B 1
C36 C 0.2803(12) 0.4218(10) 0.9009(7) 0.079(3) Uani 0.523(8) 1 d DG U P B 1
C37 C 0.2259(10) 0.4647(11) 0.8477(7) 0.077(3) Uani 0.523(8) 1 d DG U P B 1
H37 H 0.149396 0.457544 0.834726 0.092 Uiso 0.523(8) 1 calc R U P B 1
C38 C 0.2195(14) 0.3676(13) 0.9407(8) 0.080(3) Uani 0.523(8) 1 d D U P B 1
C39 C 0.5703(15) 0.4941(15) 0.9036(12) 0.089(4) Uani 0.523(8) 1 d D U P B 1
O6 O 0.7773(8) 0.6470(6) 0.8986(5) 0.052(2) Uani 0.523(8) 1 d D U P B 1
O7 O 0.9558(8) 0.6365(8) 0.8916(6) 0.065(3) Uani 0.523(8) 1 d D U P B 1
O8 O 1.0040(12) 0.3591(10) 0.7759(9) 0.063(4) Uani 0.523(8) 1 d D U P B 1
O9 O 0.8919(17) 0.3323(14) 0.6865(9) 0.054(5) Uani 0.523(8) 1 d D U P B 1
O10 O 0.6246(10) 0.5804(9) 0.6679(6) 0.038(2) Uani 0.523(8) 1 d D U P B 1
O11 O 0.6257(10) 0.6850(8) 0.5366(6) 0.044(2) Uani 0.523(8) 1 d D U P B 1
O12 O 0.3981(10) 0.4694(7) 0.5959(6) 0.044(2) Uani 0.523(8) 1 d D U P B 1
O13 O 0.2328(9) 0.4705(7) 0.6378(7) 0.045(2) Uani 0.523(8) 1 d D U P B 1
O14 O -0.0237(11) 0.6653(8) 0.6937(7) 0.059(2) Uani 0.523(8) 1 d D U P B 1
O15 O 0.2381(12) 0.5572(11) 0.7579(7) 0.064(3) Uani 0.523(8) 1 d D U P B 1
O16 O 0.1200(13) 0.3579(13) 0.9229(8) 0.106(4) Uani 0.523(8) 1 d D U P B 1
O17 O 0.2795(12) 0.3204(10) 0.9775(6) 0.078(3) Uani 0.523(8) 1 d D U P B 1
O18 O 0.6207(16) 0.4404(13) 0.9378(10) 0.115(5) Uani 0.523(8) 1 d D U P B 1
O19 O 0.6095(16) 0.5604(13) 0.8804(11) 0.106(5) Uani 0.523(8) 1 d D U P B 1
H19 H 0.671753 0.570790 0.901378 0.159 Uiso 0.523(8) 1 calc R U P B 1
C1A C 0.8602(16) 0.6233(19) 0.8695(11) 0.056(3) Uani 0.477(8) 1 d D U P B 2
C2A C 0.8236(15) 0.5723(13) 0.8108(8) 0.050(2) Uani 0.477(8) 1 d DG U P B 2
C3A C 0.7309(15) 0.5943(12) 0.7673(9) 0.048(2) Uani 0.477(8) 1 d DG U P B 2
H3AA H 0.692398 0.644327 0.773462 0.057 Uiso 0.477(8) 1 calc R U P B 2
C4A C 0.6946(15) 0.5430(12) 0.7148(8) 0.046(2) Uani 0.477(8) 1 d DG U P B 2
C5A C 0.7510(18) 0.4697(12) 0.7057(9) 0.045(3) Uani 0.477(8) 1 d DG U P B 2
H5A H 0.726213 0.434649 0.669838 0.054 Uiso 0.477(8) 1 calc R U P B 2
C6A C 0.8437(19) 0.4478(13) 0.7492(10) 0.051(2) Uani 0.477(8) 1 d DG U P B 2
C7A C 0.8799(17) 0.4991(14) 0.8017(9) 0.052(2) Uani 0.477(8) 1 d DG U P B 2
H7A H 0.943251 0.484054 0.831420 0.062 Uiso 0.477(8) 1 calc R U P B 2
C8A C 0.8979(18) 0.3650(12) 0.7435(10) 0.055(3) Uani 0.477(8) 1 d D U P B 2
C9A C 0.5735(12) 0.5220(10) 0.6169(7) 0.040(3) Uani 0.477(8) 1 d D U P B 2
H9AA H 0.549306 0.464441 0.625416 0.048 Uiso 0.477(8) 1 calc R U P B 2
H9AB H 0.639770 0.517444 0.596832 0.048 Uiso 0.477(8) 1 calc R U P B 2
C10A C 0.4849(9) 0.5657(8) 0.5715(7) 0.036(2) Uani 0.477(8) 1 d DG U P B 2
C11A C 0.3802(9) 0.5318(8) 0.5619(7) 0.038(2) Uani 0.477(8) 1 d DG U P B 2
C12A C 0.2987(9) 0.5666(10) 0.5162(8) 0.034(2) Uani 0.477(8) 1 d DG U P B 2
C13A C 0.3219(11) 0.6352(11) 0.4802(9) 0.033(2) Uani 0.477(8) 1 d DG U P B 2
H13A H 0.266172 0.659007 0.448933 0.040 Uiso 0.477(8) 1 calc R U P B 2
C14A C 0.4265(12) 0.6691(9) 0.4898(9) 0.033(2) Uani 0.477(8) 1 d DG U P B 2
C15A C 0.5080(10) 0.6344(9) 0.5355(8) 0.036(2) Uani 0.477(8) 1 d DG U P B 2
C16A C 0.631(3) 0.750000 0.5699(11) 0.046(3) Uani 0.477(8) 2 d DS TU P B 2
H16C H 0.709644 0.750000 0.588636 0.055 Uiso 0.477(8) 2 calc R U P B 2
H16D H 0.592291 0.750001 0.607206 0.055 Uiso 0.477(8) 2 calc R U P B 2
C17A C 0.451(2) 0.750000 0.4537(9) 0.030(3) Uani 0.477(8) 2 d DS TU P B 2
H17A H 0.530836 0.750000 0.452896 0.036 Uiso 0.477(8) 2 calc R U P B 2
C18A C 0.394(4) 0.750000 0.3838(11) 0.041(5) Uani 0.477(8) 2 d DS TU P B 2
H18D H 0.411151 0.802088 0.362943 0.061 Uiso 0.239(4) 1 calc R U P B 2
H18E H 0.418967 0.701810 0.361400 0.061 Uiso 0.239(4) 1 calc R U P B 2
H18F H 0.314506 0.746102 0.382025 0.061 Uiso 0.477(8) 2 calc R U P B 2
C19A C 0.3092(13) 0.4781(12) 0.6525(8) 0.046(3) Uani 0.477(8) 1 d D U P B 2
H19C H 0.339581 0.438064 0.686752 0.055 Uiso 0.477(8) 1 calc R U P B 2
H19D H 0.328294 0.535537 0.668600 0.055 Uiso 0.477(8) 1 calc R U P B 2
C20A C 0.1151(19) 0.539(2) 0.4418(9) 0.048(5) Uani 0.477(8) 1 d D U P B 2
H20D H 0.154470 0.512406 0.410666 0.073 Uiso 0.477(8) 1 calc R U P B 2
H20E H 0.044142 0.511448 0.440352 0.073 Uiso 0.477(8) 1 calc R U P B 2
H20F H 0.103746 0.598625 0.431156 0.073 Uiso 0.477(8) 1 calc R U P B 2
C21A C 0.1823(11) 0.5305(11) 0.5096(8) 0.041(2) Uani 0.477(8) 1 d D U P B 2
H21A H 0.189214 0.469218 0.519685 0.049 Uiso 0.477(8) 1 calc R U P B 2
C22A C 0.1238(14) 0.5713(11) 0.5601(7) 0.042(2) Uani 0.477(8) 1 d DG U P B 2
C23A C 0.1375(12) 0.5425(9) 0.6231(7) 0.045(2) Uani 0.477(8) 1 d DG U P B 2
C24A C 0.0819(13) 0.5810(10) 0.6671(6) 0.050(2) Uani 0.477(8) 1 d DG U P B 2
C25A C 0.0125(14) 0.6482(10) 0.6481(7) 0.052(2) Uani 0.477(8) 1 d DG U P B 2
C26A C -0.0012(15) 0.6770(9) 0.5851(8) 0.047(2) Uani 0.477(8) 1 d DG U P B 2
C27A C 0.0545(15) 0.6386(11) 0.5411(7) 0.042(2) Uani 0.477(8) 1 d DG U P B 2
H27A H 0.045106 0.658241 0.498102 0.051 Uiso 0.477(8) 1 calc R U P B 2
C28A C -0.0772(18) 0.750000 0.5628(12) 0.050(3) Uani 0.477(8) 2 d DS TU P B 2
H28A H -0.136593 0.750002 0.589471 0.060 Uiso 0.477(8) 2 calc R U P B 2
C29A C -0.131(4) 0.750000 0.4928(16) 0.064(5) Uani 0.477(8) 2 d DS TU P B 2
H29D H -0.177796 0.799630 0.483986 0.096 Uiso 0.239(4) 1 calc R U P B 2
H29E H -0.074529 0.751223 0.465475 0.096 Uiso 0.477(8) 2 calc R U P B 2
H29F H -0.175313 0.699148 0.483541 0.096 Uiso 0.239(4) 1 calc R U P B 2
C30A C 0.1018(15) 0.5509(14) 0.7357(8) 0.058(3) Uani 0.477(8) 1 d D U P B 2
H30C H 0.047894 0.576193 0.759621 0.070 Uiso 0.477(8) 1 calc R U P B 2
H30D H 0.094929 0.489028 0.737229 0.070 Uiso 0.477(8) 1 calc R U P B 2
C31A C 0.021(2) 0.750000 0.7307(13) 0.062(3) Uani 0.477(8) 2 d DS TU P B 2
H31C H 0.011826 0.750001 0.776253 0.075 Uiso 0.477(8) 2 calc R U P B 2
H31D H 0.099769 0.750000 0.726833 0.075 Uiso 0.477(8) 2 calc R U P B 2
C32A C 0.2620(13) 0.5349(14) 0.8163(8) 0.074(3) Uani 0.477(8) 1 d DG U P B 2
C33A C 0.3746(13) 0.5458(15) 0.8302(10) 0.078(3) Uani 0.477(8) 1 d DG U P B 2
H33A H 0.410430 0.579455 0.802985 0.093 Uiso 0.477(8) 1 calc R U P B 2
C34A C 0.4347(11) 0.5074(14) 0.8839(10) 0.082(3) Uani 0.477(8) 1 d DG U P B 2
C35A C 0.3823(13) 0.4582(12) 0.9237(8) 0.083(3) Uani 0.477(8) 1 d DG U P B 2
H35A H 0.423396 0.431975 0.960450 0.099 Uiso 0.477(8) 1 calc R U P B 2
C36A C 0.2697(13) 0.4473(11) 0.9098(8) 0.079(3) Uani 0.477(8) 1 d DG U P B 2
C37A C 0.2096(11) 0.4856(12) 0.8561(8) 0.075(3) Uani 0.477(8) 1 d DG U P B 2
H37A H 0.132625 0.478194 0.846639 0.090 Uiso 0.477(8) 1 calc R U P B 2
C38A C 0.2097(15) 0.3975(14) 0.9526(9) 0.078(3) Uani 0.477(8) 1 d D U P B 2
C39A C 0.5524(17) 0.5287(17) 0.9028(13) 0.089(4) Uani 0.477(8) 1 d D U P B 2
O6A O 0.8043(10) 0.6848(8) 0.8775(5) 0.061(3) Uani 0.477(8) 1 d D U P B 2
O7A O 0.9279(12) 0.5902(9) 0.9166(6) 0.077(4) Uani 0.477(8) 1 d D U P B 2
O8A O 0.9675(15) 0.3386(12) 0.7885(9) 0.075(5) Uani 0.477(8) 1 d D U P B 2
O9A O 0.8605(17) 0.3221(14) 0.6942(10) 0.052(5) Uani 0.477(8) 1 d D U P B 2
O10A O 0.5987(12) 0.5668(10) 0.6757(7) 0.043(3) Uani 0.477(8) 1 d D U P B 2
O11A O 0.6130(11) 0.6645(8) 0.5446(7) 0.043(2) Uani 0.477(8) 1 d D U P B 2
O12A O 0.3581(10) 0.4633(8) 0.5982(7) 0.043(2) Uani 0.477(8) 1 d D U P B 2
O13A O 0.1953(11) 0.4700(8) 0.6403(8) 0.046(2) Uani 0.477(8) 1 d D U P B 2
O14A O -0.0429(12) 0.6865(10) 0.6917(8) 0.058(3) Uani 0.477(8) 1 d D U P B 2
O15A O 0.2106(14) 0.5764(12) 0.7633(7) 0.067(3) Uani 0.477(8) 1 d D U P B 2
O16A O 0.1094(12) 0.4046(9) 0.9444(6) 0.068(3) Uani 0.477(8) 1 d D U P B 2
O17A O 0.2590(14) 0.3553(11) 0.9973(7) 0.080(3) Uani 0.477(8) 1 d D U P B 2
O18A O 0.6177(18) 0.4863(14) 0.9389(11) 0.114(5) Uani 0.477(8) 1 d D U P B 2
O19A O 0.5772(16) 0.5970(13) 0.8751(12) 0.099(5) Uani 0.477(8) 1 d D U P B 2
H19E H 0.521542 0.627622 0.866545 0.149 Uiso 0.477(8) 1 calc R U P B 2
C40 C 0.4942(17) 0.7313(14) 0.7243(8) 0.108(8) Uani 0.5 1 d D U P C -1
H40 H 0.525188 0.720884 0.686875 0.129 Uiso 0.5 1 calc R U P C -1
C41 C 0.342(2) 0.760(5) 0.7819(12) 0.159(13) Uani 0.5 1 d D U P C -1
H41A H 0.262228 0.768083 0.772889 0.239 Uiso 0.5 1 calc R U P C -1
H41B H 0.359165 0.711888 0.810628 0.239 Uiso 0.5 1 calc R U P C -1
H41C H 0.376480 0.810623 0.802370 0.239 Uiso 0.5 1 calc R U P C -1
C42 C 0.3145(15) 0.741(3) 0.6543(9) 0.115(9) Uani 0.5 1 d D U P C -1
H42A H 0.237697 0.750529 0.657520 0.172 Uiso 0.5 1 calc R U P C -1
H42B H 0.339231 0.783946 0.627065 0.172 Uiso 0.5 1 calc R U P C -1
H42C H 0.321917 0.685211 0.635327 0.172 Uiso 0.5 1 calc R U P C -1
N1 N 0.3828(12) 0.7441(19) 0.7201(6) 0.105(5) Uani 0.5 1 d D U P C -1
O20 O 0.5525(14) 0.734(2) 0.7781(8) 0.168(11) Uani 0.5 1 d . U P C -1
O4 O 0.9352(8) 0.750000 0.9898(4) 0.082(3) Uani 1 2 d S T P A .
O5 O 0.5995(11) 0.7741(10) 0.9093(7) 0.110(7) Uani 0.5 1 d . . P B -1
H5B H 0.596996 0.830569 0.890658 0.164 Uiso 0.5 1 d R U P B -1
H5C H 0.577606 0.732818 0.875148 0.164 Uiso 0.5 1 d R U P B -1
O21 O 0.0477(6) 0.239(3) 0.8450(4) 0.041(7) Uani 0.5 1 d . . P D -1
H21B H 0.070373 0.231363 0.808657 0.061 Uiso 0.5 1 d R U P D -1
H21C H 0.092977 0.215856 0.875820 0.061 Uiso 0.5 1 d R U P D -1
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
_geom_angle_publ_flag
O17 Co1 O17 68.0(9) 2_657 3_667 ?
O17 Co1 O6 90.9(5) 2_657 4_575 ?
O17 Co1 O6 157.5(6) 3_667 4_575 ?
O17 Co1 O6 157.5(6) 2_657 . ?
O17 Co1 O6 91.0(5) 3_667 . ?
O6 Co1 O6 108.4(6) 4_575 . ?
O17 Co1 O6A 115.0(5) 2_657 4_575 ?
O17 Co1 O6A 174.7(5) 3_667 4_575 ?
O6 Co1 O6A 24.3(4) 4_575 4_575 ?
O6 Co1 O6A 85.4(6) . 4_575 ?
O17 Co1 O17A 21.8(5) 2_657 2_657 ?
O17 Co1 O17A 89.7(8) 3_667 2_657 ?
O6 Co1 O17A 69.8(5) 4_575 2_657 ?
O6 Co1 O17A 173.9(5) . 2_657 ?
O6A Co1 O17A 155.2(7) . 2_657 ?
O6A Co1 O17A 93.5(6) 4_575 2_657 ?
O17 Co1 O17A 89.7(8) 2_657 3_667 ?
O17 Co1 O17A 21.8(5) 3_667 3_667 ?
O6 Co1 O17A 173.9(5) 4_575 3_667 ?
O6 Co1 O17A 69.8(5) . 3_667 ?
O17 Co1 O4 97.2(5) 2_657 . ?
O17 Co1 O4 97.2(5) 3_667 . ?
O6 Co1 O4 93.3(3) 4_575 . ?
O6 Co1 O4 93.3(3) . . ?
O6A Co1 O4 86.9(4) . . ?
O6A Co1 O4 86.9(4) 4_575 . ?
O17A Co1 O4 92.7(5) 2_657 . ?
O17A Co1 O4 92.7(5) 3_667 . ?
O17 Co1 O5 80.7(6) 2_657 . ?
O17 Co1 O5 92.1(6) 3_667 . ?
O6 Co1 O5 76.0(5) 4_575 . ?
O6 Co1 O5 92.6(5) . . ?
O4 Co1 O5 169.0(5) . . ?
Co2 O1 H1A 109.1 . . ?
Co2 O1 H1B 108.1 . . ?
H1A O1 H1B 118.3 . . ?
Co2 O2 H2A 111.4 . . ?
Co2 O2 H2B 109.4 . . ?
H2A O2 H2B 119.7 . . ?
Co2 O3 H3A 108.2 . . ?
Co2 O3 H3B 107.6 . . ?
H3A O3 H3B 119.2 . . ?
O4 Co2 O2 165.5(8) . . ?
O4 Co2 O1 92.9(5) . . ?
O2 Co2 O1 79.4(7) . . ?
O4 Co2 O3 87.7(6) . . ?
O2 Co2 O3 80.1(8) . . ?
O1 Co2 O3 90.9(8) . . ?
O6 C1 O7 125.7(13) . . ?
O6 C1 C2 117.6(11) . . ?
O7 C1 C2 115.9(11) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.2(9) . . ?
C7 C2 C1 120.8(9) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O10 C4 C5 124.5(8) . . ?
O10 C4 C3 115.5(8) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 119.6(8) . . ?
C5 C6 C8 120.1(9) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O8 C8 O9 122.1(14) . . ?
O8 C8 C6 118.7(12) . . ?
O9 C8 C6 119.1(12) . . ?
O10 C9 C10 109.1(9) . . ?
O10 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O10 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 118.6(8) . . ?
C15 C10 C9 120.8(8) . . ?
O12 C11 C10 117.9(7) . . ?
O12 C11 C12 122.1(7) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C21 120.9(7) . . ?
C11 C12 C21 119.1(7) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C17 117.2(9) . . ?
C13 C14 C17 122.8(8) . . ?
O11 C15 C14 121.5(7) . . ?
O11 C15 C10 118.5(7) . . ?
C14 C15 C10 120.0 . . ?
O11 C16 O11 90.2(16) . 4_575 ?
O11 C16 H16A 113.6 . . ?
O11 C16 H16A 113.6 4_575 . ?
O11 C16 H16B 113.6 . . ?
O11 C16 H16B 113.6 4_575 . ?
H16A C16 H16B 110.9 . . ?
C18 C17 C14 115.0(13) . 4_575 ?
C18 C17 C14 115.0(11) . . ?
C14 C17 C14 100(2) 4_575 . ?
C18 C17 H17 108.8 . . ?
C14 C17 H17 108.8 4_575 . ?
C14 C17 H17 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18D 97(3) . 4_575 ?
H18A C18 H18D 19.8 . 4_575 ?
H18B C18 H18D 101.1 . 4_575 ?
H18C C18 H18D 129.0 . 4_575 ?
C17 C18 H18E 96(3) . 4_575 ?
H18A C18 H18E 118.2 . 4_575 ?
H18B C18 H18E 112.9 . 4_575 ?
H18C C18 H18E 13.4 . 4_575 ?
C17 C18 H18F 101(3) . 4_575 ?
H18A C18 H18F 118.5 . 4_575 ?
H18B C18 H18F 10.3 . 4_575 ?
H18C C18 H18F 108.8 . 4_575 ?
O13 C19 O12 114.5(10) . . ?
O13 C19 H19A 108.6 . . ?
O12 C19 H19A 108.6 . . ?
O13 C19 H19B 108.6 . . ?
O12 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 111.7(11) . . ?
C20 C21 C12 114.5(11) . . ?
C22 C21 C12 109.8(10) . . ?
C20 C21 H21 106.8 . . ?
C22 C21 H21 106.8 . . ?
C12 C21 H21 106.8 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 117.5(8) . . ?
C27 C22 C21 122.5(8) . . ?
O13 C23 C24 117.4(8) . . ?
O13 C23 C22 122.6(8) . . ?
C24 C23 C22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C30 121.7(9) . . ?
C23 C24 C30 118.3(9) . . ?
O14 C25 C26 122.0(8) . . ?
O14 C25 C24 117.7(8) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C28 119.2(9) . . ?
C27 C26 C28 120.4(9) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C29 C28 C26 114.4(11) . . ?
C29 C28 C26 114.4(14) . 4_575 ?
C26 C28 C26 112(2) . 4_575 ?
C29 C28 H28 105.1 . . ?
C26 C28 H28 105.1 . . ?
C26 C28 H28 105.1 4_575 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5(8) . 4_575 ?
H29A C29 H29A 117.7 . 4_575 ?
H29B C29 H29A 100.8 . 4_575 ?
H29C C29 H29A 9.8 . 4_575 ?
C28 C29 H29B 109(2) . 4_575 ?
H29A C29 H29B 100.8 . 4_575 ?
H29B C29 H29B 9.8 . 4_575 ?
H29C C29 H29B 117.7 . 4_575 ?
H29A C29 H29B 109.5 4_575 4_575 ?
C28 C29 H29C 109.5(12) . 4_575 ?
H29A C29 H29C 9.8 . 4_575 ?
H29B C29 H29C 117.7 . 4_575 ?
H29C C29 H29C 100.8 . 4_575 ?
H29A C29 H29C 109.5 4_575 4_575 ?
H29B C29 H29C 109.5 4_575 4_575 ?
C28 C29 H29D 127(3) . 4_575 ?
H29A C29 H29D 106.1 . 4_575 ?
H29B C29 H29D 93.6 . 4_575 ?
H29C C29 H29D 19.5 . 4_575 ?
H29A C29 H29D 17.6 4_575 4_575 ?
H29B C29 H29D 100.7 4_575 4_575 ?
H29C C29 H29D 99.4 4_575 4_575 ?
C28 C29 H29E 113(5) . 4_575 ?
H29A C29 H29E 104.3 . 4_575 ?
H29B C29 H29E 5.4 . 4_575 ?
H29C C29 H29E 110.8 . 4_575 ?
H29A C29 H29E 102.5 4_575 4_575 ?
H29B C29 H29E 7.0 4_575 4_575 ?
H29C C29 H29E 112.4 4_575 4_575 ?
O15 C30 C24 104.8(10) . . ?
O15 C30 H30A 110.8 . . ?
C24 C30 H30A 110.8 . . ?
O15 C30 H30B 110.8 . . ?
C24 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O14 C31 O14 136(2) 4_575 . ?
O14 C31 H31A 103.2 4_575 . ?
O14 C31 H31A 103.2 . . ?
O14 C31 H31B 103.2 4_575 . ?
O14 C31 H31B 103.2 . . ?
H31A C31 H31B 105.2 . . ?
O15 C32 C33 116.1(9) . . ?
O15 C32 C37 123.7(9) . . ?
C33 C32 C37 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C39 119.6(10) . . ?
C35 C34 C39 120.4(10) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C38 118.9(9) . . ?
C37 C36 C38 121.0(9) . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
O17 C38 O16 125.5(16) . . ?
O17 C38 C36 113.3(14) . . ?
O16 C38 C36 118.3(13) . . ?
O18 C39 O19 127.4(18) . . ?
O18 C39 C34 118.8(16) . . ?
O19 C39 C34 113.8(16) . . ?
C1 O6 Co1 131.7(13) . . ?
C4 O10 C9 114.7(9) . . ?
C15 O11 C16 111.4(13) . . ?
C11 O12 C19 114.0(10) . . ?
C23 O13 C19 118.4(10) . . ?
C25 O14 C31 118.3(15) . . ?
C32 O15 C30 116.8(10) . . ?
C38 O17 Co1 125.5(12) . 3_667 ?
C39 O19 H19 109.5 . . ?
O6A C1A O7A 121.6(14) . . ?
O6A C1A C2A 116.7(12) . . ?
O7A C1A C2A 119.0(14) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 121.1(9) . . ?
C7A C2A C1A 118.8(10) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
O10A C4A C3A 116.5(9) . . ?
O10A C4A C5A 123.5(9) . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C8A 120.2(9) . . ?
C7A C6A C8A 119.5(9) . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
O8A C8A O9A 123.8(15) . . ?
O8A C8A C6A 120.1(13) . . ?
O9A C8A C6A 115.8(13) . . ?
O10A C9A C10A 110.7(11) . . ?
O10A C9A H9AA 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
O10A C9A H9AB 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 108.1 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A C9A 118.6(8) . . ?
C15A C10A C9A 121.1(8) . . ?
O12A C11A C10A 119.5(7) . . ?
O12A C11A C12A 120.5(7) . . ?
C10A C11A C12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C21A 121.4(8) . . ?
C11A C12A C21A 118.5(8) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C17A 119.6(9) . . ?
C13A C14A C17A 120.2(9) . . ?
O11A C15A C14A 121.4(8) . . ?
O11A C15A C10A 118.5(8) . . ?
C14A C15A C10A 120.0 . . ?
O11A C16A H16C 103.0 . . ?
O11A C16A H16C 103.0 4_575 . ?
O11A C16A H16D 103.0 . . ?
O11A C16A H16D 103.0 4_575 . ?
H16C C16A H16D 105.1 . . ?
C18A C17A C14A 112.3(10) . . ?
C18A C17A H17A 106.5 . . ?
C14A C17A H17A 106.5 . . ?
C14A C17A H17A 106.5 4_575 . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H18A C18A H18C 88.1 4_575 4_575 ?
H18A C18A H18D 100.4 4_575 4_575 ?
H18C C18A H18D 12.8 4_575 4_575 ?
H18A C18A H18E 11.0 4_575 4_575 ?
H18C C18A H18E 97.6 4_575 4_575 ?
H18A C18A H18F 108.1 4_575 4_575 ?
H18C C18A H18F 110.5 4_575 4_575 ?
O13A C19A O12A 113.3(11) . . ?
O13A C19A H19C 108.9 . . ?
O12A C19A H19C 108.9 . . ?
O13A C19A H19D 108.9 . . ?
O12A C19A H19D 108.9 . . ?
H19C C19A H19D 107.7 . . ?
C21A C20A H20D 109.5 . . ?
C21A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A C20A 111.4(12) . . ?
C22A C21A C12A 109.0(10) . . ?
C20A C21A C12A 113.9(13) . . ?
C22A C21A H21A 107.4 . . ?
C20A C21A H21A 107.4 . . ?
C12A C21A H21A 107.4 . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A C21A 122.1(8) . . ?
C27A C22A C21A 117.9(8) . . ?
O13A C23A C24A 119.3(9) . . ?
O13A C23A C22A 120.2(9) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C30A 118.9(9) . . ?
C25A C24A C30A 121.0(10) . . ?
O14A C25A C24A 120.1(9) . . ?
O14A C25A C26A 119.9(9) . . ?
C24A C25A C26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A C28A 118.9(10) . . ?
C25A C26A C28A 121.1(10) . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
C29A C28A C26A 116.7(14) . . ?
C29A C28A H28A 107.7 . . ?
C26A C28A H28A 107.7 . . ?
C26A C28A H28A 107.7 4_575 . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
H29A C29A H29B 121.7 4_575 4_575 ?
H29A C29A H29C 115.8 4_575 4_575 ?
H29B C29A H29C 121.1 4_575 4_575 ?
O15A C30A C24A 106.9(11) . . ?
O15A C30A H30C 110.3 . . ?
C24A C30A H30C 110.3 . . ?
O15A C30A H30D 110.3 . . ?
C24A C30A H30D 110.3 . . ?
H30C C30A H30D 108.6 . . ?
O14A C31A O14A 88(2) 4_575 . ?
O14A C31A H31C 114.0 4_575 . ?
O14A C31A H31C 114.0 . . ?
O14A C31A H31D 114.0 4_575 . ?
O14A C31A H31D 114.0 . . ?
H31C C31A H31D 111.2 . . ?
O15A C32A C33A 115.3(9) . . ?
O15A C32A C37A 124.7(9) . . ?
C33A C32A C37A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A C39A 120.4(11) . . ?
C33A C34A C39A 119.1(10) . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A C38A 118.3(10) . . ?
C35A C36A C38A 121.7(10) . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
O17A C38A O16A 121.1(15) . . ?
O17A C38A C36A 121.2(14) . . ?
O16A C38A C36A 117.5(13) . . ?
O18A C39A O19A 124.3(18) . . ?
O18A C39A C34A 124.1(18) . . ?
O19A C39A C34A 111.6(16) . . ?
C1A O6A Co1 136.6(14) . . ?
C4A O10A C9A 115.1(10) . . ?
C15A O11A C16A 117.4(15) . . ?
C11A O12A C19A 118.1(11) . . ?
C23A O13A C19A 115.9(11) . . ?
C25A O14A C31A 113.4(15) . . ?
C32A O15A C30A 118.3(11) . . ?
C39A O19A H19E 109.5 . . ?
O20 C40 N1 118.4(17) . . ?
O20 C40 H40 120.8 . . ?
N1 C40 H40 120.8 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 N1 C41 116.9(11) . . ?
C40 N1 C42 117.1(10) . . ?
C41 N1 C42 126.0(18) . . ?
Co2 O4 Co1 116.8(3) . . ?
Co1 O5 H5B 107.3 . . ?
Co1 O5 H5C 108.9 . . ?
H5B O5 H5C 109.5 . . ?
H21B O21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O17 2.004(14) 2_657 ?
Co1 O17 2.004(14) 3_667 ?
Co1 O6 2.022(8) 4_575 ?
Co1 O6 2.022(8) . ?
Co1 O6A 2.026(8) . ?
Co1 O6A 2.026(9) 4_575 ?
Co1 O17A 2.030(15) 2_657 ?
Co1 O17A 2.030(16) 3_667 ?
Co1 O4 2.098(10) . ?
Co1 O5 2.167(13) . ?
O1 Co2 2.156(12) . ?
O1 H1A 0.8400 . ?
O1 H1B 0.8394 . ?
O2 Co2 2.110(11) . ?
O2 H2A 0.8400 . ?
O2 H2B 0.8392 . ?
O3 Co2 2.167(15) . ?
O3 H3A 0.8399 . ?
O3 H3B 0.8401 . ?
Co2 O4 1.963(5) . ?
C1 O6 1.230(15) . ?
C1 O7 1.301(19) . ?
C1 C2 1.489(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 O10 1.382(7) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C8 1.493(10) . ?
C7 H7 0.9500 . ?
C8 O8 1.241(11) . ?
C8 O9 1.263(11) . ?
C9 O10 1.421(9) . ?
C9 C10 1.500(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 O12 1.383(8) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C21 1.538(10) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C17 1.532(9) . ?
C15 O11 1.371(8) . ?
C16 O11 1.462(11) . ?
C16 O11 1.462(11) 4_575 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(14) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.87(3) 4_575 ?
C18 H18E 0.85(4) 4_575 ?
C18 H18F 1.10(10) 4_575 ?
C19 O13 1.406(12) . ?
C19 O12 1.409(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.537(10) . ?
C21 H21 1.0000 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 O13 1.379(8) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C30 1.506(9) . ?
C25 O14 1.385(9) . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C28 1.541(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.520(17) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 4_575 ?
C29 H29B 0.9800 4_575 ?
C29 H29C 0.9800 4_575 ?
C29 H29D 1.10(5) 4_575 ?
C29 H29E 1.09(10) 4_575 ?
C30 O15 1.439(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O14 1.455(11) 4_575 ?
C31 O14 1.455(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O15 1.362(9) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.487(15) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 C38 1.495(13) . ?
C37 H37 0.9500 . ?
C38 O17 1.237(14) . ?
C38 O16 1.239(14) . ?
C39 O18 1.222(19) . ?
C39 O19 1.292(18) . ?
O19 H19 0.8400 . ?
C1A O6A 1.228(15) . ?
C1A O7A 1.30(2) . ?
C1A C2A 1.488(10) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9500 . ?
C4A O10A 1.383(8) . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C8A 1.494(10) . ?
C7A H7A 0.9500 . ?
C8A O8A 1.245(11) . ?
C8A O9A 1.267(11) . ?
C9A O10A 1.421(10) . ?
C9A C10A 1.502(9) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A O12A 1.388(8) . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C21A 1.540(10) . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C17A 1.551(9) . ?
C15A O11A 1.371(9) . ?
C16A O11A 1.465(10) . ?
C16A O11A 1.465(10) 4_575 ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.526(14) . ?
C17A H17A 1.0000 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A H18D 0.9801 4_575 ?
C18A H18E 0.9800 4_575 ?
C18A H18F 0.9800 4_575 ?
C19A O13A 1.400(13) . ?
C19A O12A 1.406(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.536(11) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.534(10) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A O13A 1.375(9) . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C30A 1.507(10) . ?
C25A O14A 1.381(9) . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C28A 1.521(10) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.518(18) . ?
C28A H28A 1.0000 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A O15A 1.437(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A O14A 1.455(12) 4_575 ?
C31A O14A 1.455(12) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A O15A 1.363(9) . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.488(15) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A C38A 1.493(13) . ?
C37A H37A 0.9500 . ?
C38A O17A 1.233(14) . ?
C38A O16A 1.234(15) . ?
C39A O18A 1.219(19) . ?
C39A O19A 1.297(18) . ?
O19A H19E 0.8400 . ?
C40 O20 1.24(2) . ?
C40 N1 1.39(2) . ?
C40 H40 0.9500 . ?
C41 N1 1.501(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N1 1.503(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 H5B 0.9800 . ?
O5 H5C 0.9799 . ?
O21 H21B 0.8701 . ?
O21 H21C 0.8700 . ?
