# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Co2Ho2
_database_code_depnum_ccdc_archive 'CCDC 2204410'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H69 Co2 Ho2 N4 O20, 8(C H4 O), 3(N O3)'
_chemical_formula_sum            'C74 H101 Co2 Ho2 N7 O37'
_chemical_formula_weight         2128.33
_chemical_melting_point          ?
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'
Ho Ho -0.2175 4.6783 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.692(7)
_cell_length_b                   15.981(4)
_cell_length_c                   19.803(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.761(3)
_cell_angle_gamma                90
_cell_volume                     8389(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6799
_reflns_number_total             7366
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.104
_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)+(0.0201P)²+63.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O33-H33
 0.87 with sigma of 0.01
 Co1-H33
 2.803457 with sigma of 0.02
 C44-H33
 1.910224 with sigma of 0.02
 N1-O5 \\sim N1A-O5A
 with sigma of 0.02
 N1-O1 \\sim N1A-O1A
 with sigma of 0.02
 N1-O4 \\sim N1A-O4A
 with sigma of 0.02
 O1-O5 \\sim O1A-O5A
 with sigma of 0.04
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O4-O5 \\sim O4A-O5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N1A \\sim N1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4A \\sim O4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O5 \\sim O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1 \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O4A, O5A, O1A, N1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, O4, O5, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O4A)=Sof(N1A)=Sof(O5A)=Sof(O1A)=1-FVAR(1)
 Sof(N1)=Sof(O1)=Sof(O4)=Sof(O5)=FVAR(1)
 Fixed Sof: H62A(0.5) H62B(0.5) H62C(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C44(H44A,H44B)
6.c Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C62(H62A,H62B,
 H62C)
6.d Aromatic/amide H refined with riding coordinates:
 C33(H33A), C13(H13A), C12(H12), C42(H42), C17(H17), C41(H41), C14(H14),
 C37(H37), C19(H19), C39(H39), C20(H20), C40(H40), C34(H34), C22(H22), C21(H21),
  C32(H32)
6.e Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C3S(H3SA,H3SB,H3SC), C2S(H2SA,H2SB,H2SC), C1(H1A,H1B,H1C)
6.f Idealised tetrahedral OH refined as rotating group:
 O13(H13), O3S(H3S), O2S(H2S), O4S(H4S), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.55609(2) 0.33027(2) 0.84507(2) 0.01827(8) Uani 1 1 d . . . . .
Co1 Co 0.60753(2) 0.17668(4) 0.95913(3) 0.01621(15) Uani 1 1 d D . . . .
O11 O 0.61550(12) 0.2281(2) 0.86650(16) 0.0176(7) Uani 1 1 d . . . . .
C52 C 0.5773(2) 0.1526(4) 0.7006(3) 0.0327(14) Uani 1 1 d . . . . .
H52A H 0.564163 0.107570 0.669847 0.049 Uiso 1 1 calc R U . . .
H52B H 0.609520 0.172409 0.687396 0.049 Uiso 1 1 calc R U . . .
H52C H 0.582427 0.131473 0.747317 0.049 Uiso 1 1 calc R U . . .
O31 O 0.56178(12) 0.2806(2) 0.95673(17) 0.0215(8) Uani 1 1 d . . . . .
O61 O 0.53281(13) 0.4510(2) 0.79008(18) 0.0266(8) Uani 1 1 d . . . . .
O12 O 0.64100(12) 0.3543(2) 0.79659(17) 0.0208(8) Uani 1 1 d . . . . .
O32 O 0.48870(13) 0.3829(3) 0.91555(18) 0.0302(9) Uani 1 1 d . . . . .
O33 O 0.67689(12) 0.2379(2) 0.99702(17) 0.0198(7) Uani 1 1 d D . . . .
H33 H 0.6776(10) 0.2906(8) 1.0114(18) 0.030 Uiso 1 1 d D U . . .
O1W O 0.59992(14) 0.4335(2) 0.91236(19) 0.0306(9) Uani 1 1 d . . . . .
H1WA H 0.616113 0.410784 0.950077 0.046 Uiso 1 1 d R U . . .
H1WB H 0.624933 0.454884 0.891327 0.046 Uiso 1 1 d R U . . .
O13 O 0.53915(13) 0.1061(2) 0.93806(17) 0.0233(8) Uani 1 1 d . . . . .
H13 H 0.521724 0.134825 0.908482 0.035 Uiso 1 1 calc R U . . .
O3S O 0.65662(16) 0.5548(3) 0.8669(2) 0.0416(11) Uani 1 1 d . . . . .
H3S H 0.648105 0.579868 0.830036 0.062 Uiso 1 1 calc R U . . .
O2S O 0.74401(19) 0.6033(3) 1.1304(3) 0.0552(13) Uani 1 1 d . . . . .
H2S H 0.722303 0.565883 1.120289 0.083 Uiso 1 1 calc R U . . .
O4S O 0.59986(17) 0.2063(3) 1.2741(2) 0.0493(12) Uani 1 1 d . . . . .
H4S H 0.571019 0.185308 1.274209 0.074 Uiso 1 1 calc R U . . .
N31 N 0.60442(14) 0.1671(3) 1.0622(2) 0.0186(9) Uani 1 1 d . . . . .
N11 N 0.64317(14) 0.0719(3) 0.92629(19) 0.0168(9) Uani 1 1 d . . . . .
C25 C 0.6476(2) 0.4178(3) 0.7463(3) 0.0281(12) Uani 1 1 d . . . . .
H25A H 0.623212 0.462932 0.749660 0.042 Uiso 1 1 calc R U . . .
H25B H 0.681934 0.440364 0.754379 0.042 Uiso 1 1 calc R U . . .
H25C H 0.642204 0.392953 0.700758 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4530(2) 0.3283(5) 1.0850(3) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.427668 0.339692 1.113593 0.068 Uiso 1 1 calc R U . . .
C35 C 0.48761(19) 0.3487(4) 0.9802(3) 0.0281(13) Uani 1 1 d . . . . .
O71 O 0.54993(13) 0.2873(2) 0.73142(18) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.65823(17) 0.2187(3) 0.8382(2) 0.0146(10) Uani 1 1 d . . . . .
C36 C 0.52779(18) 0.2924(3) 0.9999(3) 0.0230(11) Uani 1 1 d . . . . .
C51 C 0.54088(18) 0.2223(3) 0.6962(2) 0.0194(11) Uani 1 1 d . . . . .
C13 C 0.7448(2) 0.2078(3) 0.7705(3) 0.0258(12) Uani 1 1 d . . . . .
H13A H 0.774243 0.203853 0.747896 0.031 Uiso 1 1 calc R U . . .
C12 C 0.73115(19) 0.1419(3) 0.8091(3) 0.0232(11) Uani 1 1 d . . . . .
H12 H 0.750973 0.092425 0.811923 0.028 Uiso 1 1 calc R U . . .
C42 C 0.72965(18) 0.0751(3) 1.1208(3) 0.0209(11) Uani 1 1 d . . . . .
H42 H 0.763848 0.080973 1.112709 0.025 Uiso 1 1 calc R U . . .
C17 C 0.67570(17) 0.0729(3) 0.8826(2) 0.0183(10) Uani 1 1 d . . . . .
H17 H 0.692526 0.021963 0.874915 0.022 Uiso 1 1 calc R U . . .
C11 C 0.68834(18) 0.1461(3) 0.8445(2) 0.0167(10) Uani 1 1 d . . . . .
C41 C 0.71690(19) 0.0135(3) 1.1654(3) 0.0261(12) Uani 1 1 d . . . . .
H41 H 0.742255 -0.022308 1.187214 0.031 Uiso 1 1 calc R U . . .
C14 C 0.71550(19) 0.2806(3) 0.7645(2) 0.0223(11) Uani 1 1 d . . . . .
H14 H 0.724623 0.326104 0.737556 0.027 Uiso 1 1 calc R U . . .
C15 C 0.67326(18) 0.2855(3) 0.7981(2) 0.0180(10) Uani 1 1 d . . . . .
C38 C 0.64313(18) 0.1173(3) 1.0994(2) 0.0205(11) Uani 1 1 d . . . . .
C37 C 0.57034(19) 0.2008(4) 1.0943(3) 0.0255(12) Uani 1 1 d . . . . .
H37 H 0.571802 0.189138 1.141537 0.031 Uiso 1 1 calc R U . . .
C4S C 0.6356(3) 0.1576(5) 1.3160(4) 0.066(2) Uani 1 1 d . . . . .
H4SA H 0.669774 0.177169 1.310738 0.100 Uiso 1 1 calc R U . . .
H4SB H 0.632285 0.098725 1.302497 0.100 Uiso 1 1 calc R U . . .
H4SC H 0.629559 0.163466 1.363609 0.100 Uiso 1 1 calc R U . . .
C24 C 0.5399(2) 0.0204(4) 0.9159(3) 0.0336(14) Uani 1 1 d . . . . .
H24A H 0.544862 0.018672 0.867163 0.040 Uiso 1 1 calc R U . . .
H24B H 0.506983 -0.006068 0.920933 0.040 Uiso 1 1 calc R U . . .
C43 C 0.69312(18) 0.1290(3) 1.0876(2) 0.0196(11) Uani 1 1 d . . . . .
C19 C 0.6707(2) -0.0543(3) 0.9910(3) 0.0260(12) Uani 1 1 d . . . . .
H19 H 0.704931 -0.037456 0.992132 0.031 Uiso 1 1 calc R U . . .
C44 C 0.71303(19) 0.1958(4) 1.0449(3) 0.0275(12) Uani 1 1 d D . . . .
H44A H 0.730191 0.238418 1.075725 0.033 Uiso 1 1 calc R U . . .
H44B H 0.738920 0.170369 1.019385 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6305(2) 0.0555(4) 1.1438(3) 0.0265(12) Uani 1 1 d . . . . .
H39 H 0.596180 0.048083 1.150994 0.032 Uiso 1 1 calc R U . . .
C18 C 0.63235(19) -0.0055(3) 0.9578(3) 0.0219(11) Uani 1 1 d . . . . .
C23 C 0.5814(2) -0.0281(3) 0.9565(3) 0.0274(12) Uani 1 1 d . . . . .
C20 C 0.6585(2) -0.1281(4) 1.0225(3) 0.0370(15) Uani 1 1 d . . . . .
H20 H 0.684474 -0.162177 1.044983 0.044 Uiso 1 1 calc R U . . .
C31 C 0.52970(19) 0.2552(4) 1.0648(3) 0.0283(13) Uani 1 1 d . . . . .
C40 C 0.6675(2) 0.0043(4) 1.1779(3) 0.0286(13) Uani 1 1 d . . . . .
H40 H 0.658728 -0.036545 1.209335 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4508(2) 0.3659(5) 1.0213(3) 0.0458(18) Uani 1 1 d . . . . .
H34 H 0.424004 0.403098 1.006389 0.055 Uiso 1 1 calc R U . . .
C3S C 0.6855(3) 0.6098(4) 0.9129(4) 0.0494(18) Uani 1 1 d . . . . .
H3SA H 0.693790 0.581672 0.956801 0.074 Uiso 1 1 calc R U . . .
H3SB H 0.665859 0.660404 0.919262 0.074 Uiso 1 1 calc R U . . .
H3SC H 0.716702 0.625060 0.894375 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5703(2) -0.1033(4) 0.9887(3) 0.0399(16) Uani 1 1 d . . . . .
H22 H 0.536269 -0.120807 0.988163 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6090(3) -0.1518(4) 1.0213(3) 0.0447(17) Uani 1 1 d . . . . .
H21 H 0.601020 -0.202284 1.043110 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4919(2) 0.2746(5) 1.1067(3) 0.0473(19) Uani 1 1 d . . . . .
H32 H 0.493428 0.250098 1.150650 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4531(3) 0.4495(5) 0.8978(4) 0.063(2) Uani 1 1 d . . . . .
H45A H 0.456672 0.469420 0.851830 0.094 Uiso 1 1 calc R U . . .
H45B H 0.418753 0.428594 0.899379 0.094 Uiso 1 1 calc R U . . .
H45C H 0.459745 0.495658 0.930199 0.094 Uiso 1 1 calc R U . . .
O54 O 0.49985(13) 0.2161(2) 0.65597(17) 0.0254(8) Uani 1 1 d . . . . .
C61 C 0.500000 0.4882(4) 0.750000 0.0235(16) Uani 1 2 d S T P . .
C62 C 0.500000 0.5826(5) 0.750000 0.050(3) Uani 1 2 d S T P . .
H62A H 0.527295 0.603039 0.783350 0.075 Uiso 0.5 1 calc R U P A -1
H62B H 0.505128 0.603039 0.704664 0.075 Uiso 0.5 1 calc R U P A -1
H62C H 0.467577 0.603039 0.761985 0.075 Uiso 0.5 1 calc R U P A -1
C2S C 0.7306(4) 0.6761(5) 1.0918(4) 0.073(3) Uani 1 1 d . . . . .
H2SA H 0.707197 0.709784 1.115118 0.109 Uiso 1 1 calc R U . . .
H2SB H 0.714283 0.660012 1.046762 0.109 Uiso 1 1 calc R U . . .
H2SC H 0.760971 0.708850 1.086915 0.109 Uiso 1 1 calc R U . . .
N3 N 0.500000 0.0707(5) 1.250000 0.0426(19) Uani 1 2 d S T P . .
O2 O 0.5403(2) 0.0338(3) 1.2490(3) 0.088(2) Uani 1 1 d . . . . .
O3 O 0.500000 0.1480(5) 1.250000 0.082(3) Uani 1 2 d S T P . .
N1 N 0.6753(4) 0.4476(7) 1.0511(8) 0.026(3) Uani 0.508(10) 1 d D U P B 1
O1 O 0.6429(3) 0.3885(5) 1.0367(5) 0.034(2) Uani 0.508(10) 1 d D U P B 1
O4 O 0.7196(3) 0.4336(6) 1.0460(5) 0.050(3) Uani 0.508(10) 1 d D U P B 1
O5 O 0.6631(4) 0.5145(6) 1.0716(8) 0.068(4) Uani 0.508(10) 1 d D U P B 1
O4A O 0.6815(8) 0.4360(13) 1.0267(7) 0.092(7) Uani 0.492(10) 1 d D U P B 2
N1A N 0.6642(5) 0.4256(7) 1.0817(6) 0.034(3) Uani 0.492(10) 1 d D U P B 2
O5A O 0.6657(3) 0.4786(6) 1.1257(6) 0.047(3) Uani 0.492(10) 1 d D U P B 2
O1A O 0.6462(4) 0.3545(6) 1.0925(6) 0.059(4) Uani 0.492(10) 1 d D U P B 2
O6 O 0.6294(2) 0.6394(3) 0.7531(2) 0.0542(13) Uani 1 1 d . . . . .
H6 H 0.619048 0.687258 0.762239 0.081 Uiso 1 1 calc R U . . .
C1 C 0.6307(5) 0.6335(8) 0.6927(6) 0.120(4) Uani 1 1 d . U . . .
H1A H 0.596265 0.632227 0.669307 0.180 Uiso 1 1 calc R U . . .
H1B H 0.648311 0.581895 0.682840 0.180 Uiso 1 1 calc R U . . .
H1C H 0.648742 0.681733 0.676666 0.180 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ho1 O11 2.281(3) . ?
Ho1 O31 2.337(3) . ?
Ho1 O61 2.266(4) . ?
Ho1 O12 2.592(3) . ?
Ho1 O32 2.546(3) . ?
Ho1 O1W 2.345(4) . ?
Ho1 O71 2.340(3) . ?
Ho1 O54 2.356(4) 2_656 ?
Co1 O11 2.044(3) . ?
Co1 O31 2.059(3) . ?
Co1 O33 2.150(3) . ?
Co1 O13 2.144(3) . ?
Co1 N31 2.058(4) . ?
Co1 N11 2.068(4) . ?
O11 C16 1.337(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.475(7) . ?
O31 C36 1.331(6) . ?
O61 C61 1.260(5) . ?
O12 C25 1.447(6) . ?
O12 C15 1.394(6) . ?
O32 C35 1.396(6) . ?
O32 C45 1.441(7) . ?
O33 H33 0.888(10) . ?
O33 C44 1.438(6) . ?
O1W H1WA 0.8948 . ?
O1W H1WB 0.8951 . ?
O13 H13 0.8400 . ?
O13 C24 1.440(6) . ?
O3S H3S 0.8400 . ?
O3S C3S 1.425(7) . ?
O2S H2S 0.8400 . ?
O2S C2S 1.414(8) . ?
O4S H4S 0.8400 . ?
O4S C4S 1.421(8) . ?
N31 C38 1.436(6) . ?
N31 C37 1.288(6) . ?
N11 C17 1.296(6) . ?
N11 C18 1.430(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33A 0.9500 . ?
C33 C34 1.392(9) . ?
C33 C32 1.376(9) . ?
C35 C36 1.419(7) . ?
C35 C34 1.377(7) . ?
O71 C51 1.258(6) . ?
C16 C11 1.408(7) . ?
C16 C15 1.417(7) . ?
C36 C31 1.411(7) . ?
C51 O54 1.280(6) . ?
C13 H13A 0.9500 . ?
C13 C12 1.375(7) . ?
C13 C14 1.400(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(7) . ?
C42 C43 1.405(7) . ?
C17 H17 0.9500 . ?
C17 C11 1.454(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C38 C43 1.394(7) . ?
C38 C39 1.391(7) . ?
C37 H37 0.9500 . ?
C37 C31 1.458(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.505(8) . ?
C43 C44 1.499(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(7) . ?
C19 C20 1.392(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.395(8) . ?
C18 C23 1.406(7) . ?
C23 C22 1.407(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(9) . ?
C31 C32 1.414(7) . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.388(9) . ?
C21 H21 0.9500 . ?
C32 H32 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C61 C62 1.508(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3 O2 1.229(6) 2_657 ?
N3 O2 1.229(6) . ?
N3 O3 1.236(10) . ?
N1 O1 1.290(14) . ?
N1 O4 1.220(14) . ?
N1 O5 1.201(12) . ?
O4A N1A 1.243(16) . ?
N1A O5A 1.212(11) . ?
N1A O1A 1.260(14) . ?
O6 H6 0.8400 . ?
O6 C1 1.206(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
O11 Ho1 O31 67.33(11) . . ?
O11 Ho1 O12 63.64(11) . . ?
O11 Ho1 O32 130.93(12) . . ?
O11 Ho1 O1W 96.23(12) . . ?
O11 Ho1 O71 86.40(12) . . ?
O11 Ho1 O54 82.72(12) . 2_656 ?
O31 Ho1 O12 116.01(11) . . ?
O31 Ho1 O32 64.22(11) . . ?
O31 Ho1 O1W 74.28(13) . . ?
O31 Ho1 O71 143.07(12) . . ?
O31 Ho1 O54 73.49(12) . 2_656 ?
O61 Ho1 O11 147.59(12) . . ?
O61 Ho1 O31 136.67(12) . . ?
O61 Ho1 O12 84.15(12) . . ?
O61 Ho1 O32 79.08(13) . . ?
O61 Ho1 O1W 76.37(13) . . ?
O61 Ho1 O71 78.68(13) . . ?
O61 Ho1 O54 121.16(13) . 2_656 ?
O32 Ho1 O12 149.20(12) . . ?
O1W Ho1 O12 72.94(12) . . ?
O1W Ho1 O32 78.08(13) . . ?
O1W Ho1 O54 145.39(13) . 2_656 ?
O71 Ho1 O12 69.69(11) . . ?
O71 Ho1 O32 130.54(12) . . ?
O71 Ho1 O1W 136.62(13) . . ?
O71 Ho1 O54 77.96(12) . 2_656 ?
O54 Ho1 O12 133.82(12) 2_656 . ?
O54 Ho1 O32 76.87(13) 2_656 . ?
O11 Co1 O31 77.24(13) . . ?
O11 Co1 O33 87.36(13) . . ?
O11 Co1 O13 102.29(13) . . ?
O11 Co1 N31 160.16(16) . . ?
O11 Co1 N11 86.73(14) . . ?
O31 Co1 O33 97.17(14) . . ?
O31 Co1 O13 86.02(14) . . ?
O31 Co1 N11 159.96(14) . . ?
O13 Co1 O33 170.31(13) . . ?
N31 Co1 O31 89.43(15) . . ?
N31 Co1 O33 79.72(14) . . ?
N31 Co1 O13 91.20(14) . . ?
N31 Co1 N11 108.97(16) . . ?
N11 Co1 O33 93.98(14) . . ?
N11 Co1 O13 85.73(15) . . ?
Co1 O11 Ho1 108.13(13) . . ?
C16 O11 Ho1 127.7(3) . . ?
C16 O11 Co1 121.0(3) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
Co1 O31 Ho1 105.56(13) . . ?
C36 O31 Ho1 125.9(3) . . ?
C36 O31 Co1 123.1(3) . . ?
C61 O61 Ho1 146.7(4) . . ?
C25 O12 Ho1 122.8(3) . . ?
C15 O12 Ho1 116.1(3) . . ?
C15 O12 C25 116.2(4) . . ?
C35 O32 Ho1 117.7(3) . . ?
C35 O32 C45 115.4(4) . . ?
C45 O32 Ho1 126.7(3) . . ?
Co1 O33 H33 121.9(17) . . ?
C44 O33 Co1 120.0(3) . . ?
C44 O33 H33 104.2(16) . . ?
Ho1 O1W H1WA 110.4 . . ?
Ho1 O1W H1WB 110.7 . . ?
H1WA O1W H1WB 103.3 . . ?
Co1 O13 H13 103.7 . . ?
C24 O13 Co1 121.2(3) . . ?
C24 O13 H13 109.5 . . ?
C3S O3S H3S 109.5 . . ?
C2S O2S H2S 109.5 . . ?
C4S O4S H4S 109.5 . . ?
C38 N31 Co1 116.0(3) . . ?
C37 N31 Co1 124.9(4) . . ?
C37 N31 C38 119.1(4) . . ?
C17 N11 Co1 124.7(3) . . ?
C17 N11 C18 119.1(4) . . ?
C18 N11 Co1 116.1(3) . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
O32 C35 C36 113.8(4) . . ?
C34 C35 O32 123.9(5) . . ?
C34 C35 C36 122.2(5) . . ?
C51 O71 Ho1 139.7(3) . . ?
O11 C16 C11 124.1(4) . . ?
O11 C16 C15 117.5(4) . . ?
C11 C16 C15 118.3(4) . . ?
O31 C36 C35 117.6(5) . . ?
O31 C36 C31 124.8(5) . . ?
C31 C36 C35 117.5(4) . . ?
O71 C51 C52 120.6(5) . . ?
O71 C51 O54 120.3(5) . . ?
O54 C51 C52 119.2(5) . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13A 120.0 . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.5(5) . . ?
C43 C42 H42 119.2 . . ?
N11 C17 H17 117.6 . . ?
N11 C17 C11 124.8(4) . . ?
C11 C17 H17 117.6 . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 C17 123.0(4) . . ?
C12 C11 C17 118.1(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
O12 C15 C16 113.0(4) . . ?
C14 C15 O12 125.0(4) . . ?
C14 C15 C16 122.0(5) . . ?
C43 C38 N31 119.1(4) . . ?
C39 C38 N31 120.2(4) . . ?
C39 C38 C43 120.6(5) . . ?
N31 C37 H37 117.0 . . ?
N31 C37 C31 126.0(5) . . ?
C31 C37 H37 117.0 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O13 C24 H24A 109.4 . . ?
O13 C24 H24B 109.4 . . ?
O13 C24 C23 111.3(4) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C42 C43 C44 115.4(4) . . ?
C38 C43 C42 117.7(5) . . ?
C38 C43 C44 126.9(5) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.3(5) . . ?
C20 C19 H19 120.3 . . ?
O33 C44 C43 116.8(4) . . ?
O33 C44 H44A 108.1 . . ?
O33 C44 H44B 108.1 . . ?
C43 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C19 C18 N11 121.1(4) . . ?
C19 C18 C23 121.5(5) . . ?
C23 C18 N11 117.4(5) . . ?
C18 C23 C24 121.8(5) . . ?
C18 C23 C22 117.7(5) . . ?
C22 C23 C24 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C36 C31 C37 124.2(4) . . ?
C36 C31 C32 119.4(5) . . ?
C32 C31 C37 116.3(5) . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(6) . . ?
C35 C34 H34 120.3 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 O54 Ho1 116.1(3) . 2_656 ?
O61 C61 O61 123.6(7) 2_656 . ?
O61 C61 C62 118.2(3) 2_656 . ?
O61 C61 C62 118.2(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2 N3 O2 122.7(9) 2_657 . ?
O2 N3 O3 118.6(5) 2_657 . ?
O2 N3 O3 118.6(5) . . ?
O4 N1 O1 118.6(10) . . ?
O5 N1 O1 121.7(12) . . ?
O5 N1 O4 119.7(11) . . ?
O4A N1A O1A 117.2(14) . . ?
O5A N1A O4A 123.5(17) . . ?
O5A N1A O1A 119.3(13) . . ?
C1 O6 H6 109.5 . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O11 C16 C11 -167.7(3) . . . . ?
Ho1 O11 C16 C15 10.7(6) . . . . ?
Ho1 O31 C36 C35 -8.6(6) . . . . ?
Ho1 O31 C36 C31 173.7(4) . . . . ?
Ho1 O61 C61 O61 -19.3(4) . . . 2_656 ?
Ho1 O61 C61 C62 160.7(4) . . . . ?
Ho1 O12 C15 C16 -11.8(5) . . . . ?
Ho1 O12 C15 C14 167.9(4) . . . . ?
Ho1 O32 C35 C36 4.7(6) . . . . ?
Ho1 O32 C35 C34 -174.2(5) . . . . ?
Ho1 O71 C51 C52 -69.7(7) . . . . ?
Ho1 O71 C51 O54 110.4(5) . . . . ?
Co1 O11 C16 C11 34.9(6) . . . . ?
Co1 O11 C16 C15 -146.6(3) . . . . ?
Co1 O31 C36 C35 -158.8(4) . . . . ?
Co1 O31 C36 C31 23.5(7) . . . . ?
Co1 O33 C44 C43 -24.9(6) . . . . ?
Co1 O13 C24 C23 43.6(6) . . . . ?
Co1 N31 C38 C43 46.6(6) . . . . ?
Co1 N31 C38 C39 -130.1(4) . . . . ?
Co1 N31 C37 C31 -3.6(8) . . . . ?
Co1 N11 C17 C11 -6.8(7) . . . . ?
Co1 N11 C18 C19 -123.0(4) . . . . ?
Co1 N11 C18 C23 54.1(5) . . . . ?
O11 C16 C11 C12 176.5(4) . . . . ?
O11 C16 C11 C17 0.4(7) . . . . ?
O11 C16 C15 O12 2.5(6) . . . . ?
O11 C16 C15 C14 -177.3(4) . . . . ?
C52 C51 O54 Ho1 178.8(4) . . . 2_656 ?
O31 C36 C31 C37 2.1(9) . . . . ?
O31 C36 C31 C32 178.3(5) . . . . ?
O32 C35 C36 O31 1.8(7) . . . . ?
O32 C35 C36 C31 179.6(5) . . . . ?
O32 C35 C34 C33 179.9(6) . . . . ?
O13 C24 C23 C18 -60.2(7) . . . . ?
O13 C24 C23 C22 126.6(5) . . . . ?
N31 C38 C43 C42 -175.3(4) . . . . ?
N31 C38 C43 C44 7.3(8) . . . . ?
N31 C38 C39 C40 177.1(5) . . . . ?
N31 C37 C31 C36 -13.4(9) . . . . ?
N31 C37 C31 C32 170.3(6) . . . . ?
N11 C17 C11 C16 -16.1(8) . . . . ?
N11 C17 C11 C12 167.8(5) . . . . ?
N11 C18 C23 C24 8.0(7) . . . . ?
N11 C18 C23 C22 -178.6(5) . . . . ?
C25 O12 C15 C16 -167.8(4) . . . . ?
C25 O12 C15 C14 11.9(7) . . . . ?
C35 C36 C31 C37 -175.6(5) . . . . ?
C35 C36 C31 C32 0.5(8) . . . . ?
O71 C51 O54 Ho1 -1.2(6) . . . 2_656 ?
C36 C35 C34 C33 1.1(10) . . . . ?
C36 C31 C32 C33 0.8(10) . . . . ?
C13 C12 C11 C16 2.1(7) . . . . ?
C13 C12 C11 C17 178.3(5) . . . . ?
C13 C14 C15 O12 179.7(5) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C42 C41 C40 C39 2.0(8) . . . . ?
C42 C43 C44 O33 164.5(4) . . . . ?
C17 N11 C18 C19 53.6(7) . . . . ?
C17 N11 C18 C23 -129.2(5) . . . . ?
C11 C16 C15 O12 -179.0(4) . . . . ?
C11 C16 C15 C14 1.3(7) . . . . ?
C41 C42 C43 C38 -1.6(7) . . . . ?
C41 C42 C43 C44 176.1(5) . . . . ?
C14 C13 C12 C11 -1.4(8) . . . . ?
C15 C16 C11 C12 -2.0(7) . . . . ?
C15 C16 C11 C17 -178.0(4) . . . . ?
C38 N31 C37 C31 177.7(5) . . . . ?
C38 C43 C44 O33 -18.0(8) . . . . ?
C38 C39 C40 C41 -2.2(8) . . . . ?
C37 N31 C38 C43 -134.6(5) . . . . ?
C37 N31 C38 C39 48.7(7) . . . . ?
C37 C31 C32 C33 177.2(7) . . . . ?
C24 C23 C22 C21 174.5(6) . . . . ?
C43 C42 C41 C40 -0.1(8) . . . . ?
C43 C38 C39 C40 0.4(8) . . . . ?
C19 C18 C23 C24 -174.8(5) . . . . ?
C19 C18 C23 C22 -1.5(8) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C39 C38 C43 C42 1.5(7) . . . . ?
C39 C38 C43 C44 -176.0(5) . . . . ?
C18 N11 C17 C11 176.8(4) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C18 C23 C22 C21 1.0(9) . . . . ?
C23 C22 C21 C20 -0.4(10) . . . . ?
C20 C19 C18 N11 178.3(5) . . . . ?
C20 C19 C18 C23 1.3(8) . . . . ?
C34 C33 C32 C31 -1.2(12) . . . . ?
C34 C35 C36 O31 -179.4(5) . . . . ?
C34 C35 C36 C31 -1.5(8) . . . . ?
C32 C33 C34 C35 0.2(12) . . . . ?
C45 O32 C35 C36 -171.1(6) . . . . ?
C45 O32 C35 C34 10.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_co2ho2              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co2Yb2
_database_code_depnum_ccdc_archive 'CCDC 2204411'
loop_
_audit_author_name
_audit_author_address
'NAUSHAD AHMED'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H69 Co2 N4 O20 Yb2, 8(C H4 O), 3(N O3)'
_chemical_formula_sum            'C74 H101 Co2 N7 O37 Yb2'
_chemical_formula_weight         2144.55
_chemical_melting_point          ?
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.7585(7)
_cell_length_b                   16.0409(5)
_cell_length_c                   19.8206(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.400(3)
_cell_angle_gamma                90
_cell_volume                     8454.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4050
_cell_measurement_theta_min      1.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Red Orange'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      '100 (2)'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6042
_reflns_number_total             7455
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+23.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O33-H33
 0.85 with sigma of 0.01
 O13-H13
 0.85 with sigma of 0.01
 C44-H33
 1.887058 with sigma of 0.02
 C24-H13
 1.90588 with sigma of 0.02
 O1-N2 \\sim O1A-N2A
 with sigma of 0.02
 N2-O2 \\sim N2A-O2A
 with sigma of 0.02
 N2-O4 \\sim N2A-O4A
 with sigma of 0.02
 O4-O2 \\sim O4A-O2A
 with sigma of 0.04
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2A \\sim O2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O1A \\sim O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O4A \\sim O4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 O2A, N2A, O1A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O4, O2, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2A)=Sof(O4A)=Sof(N2A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(N2)=Sof(O4)=Sof(O2)=FVAR(1)
 Fixed Sof: H52A(0.5) H52B(0.5) H52C(0.5)
6.a Rotating group:
 O3W(H3WA,H3WB)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C17(H17), C32(H32), C39(H39), C19(H19), C12(H12), C13(H13A),
 C14(H14), C34(H34), C22(H22), C33(H33A), C40(H40), C41(H41), C42(H42),
 C21(H21), C20(H20)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C52(H52A,H52B,H52C), C72(H72A,H72B,H72C), C2S(H2SA,H2SB,
 H2SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C45(H45A,H45B,H45C), C1S(H1SA,
 H1SB,H1SC)
6.e Idealised tetrahedral OH refined as rotating group:
 O2S(H2S), O3S(H3S), O4S(H4S), O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.44340(2) 0.66795(2) 0.65441(2) 0.02112(9) Uani 1 1 d . . . . .
Co1 Co 0.39315(3) 0.81934(4) 0.54196(3) 0.01990(17) Uani 1 1 d . . . . .
O11 O 0.38506(12) 0.7675(2) 0.63386(17) 0.0207(8) Uani 1 1 d . . . . .
O31 O 0.43890(12) 0.7165(2) 0.54425(16) 0.0222(8) Uani 1 1 d . . . . .
O33 O 0.32369(13) 0.7609(2) 0.50459(18) 0.0244(8) Uani 1 1 d D . . . .
H33 H 0.3316(17) 0.7127(15) 0.4919(17) 0.037 Uiso 1 1 d D U . . .
O12 O 0.35967(13) 0.6431(2) 0.70424(17) 0.0242(8) Uani 1 1 d . . . . .
O32 O 0.51072(14) 0.6136(2) 0.58551(19) 0.0333(10) Uani 1 1 d . . . . .
O13 O 0.46179(13) 0.8875(2) 0.56392(18) 0.0275(9) Uani 1 1 d D . . . .
H13 H 0.4809(18) 0.8586(16) 0.5920(18) 0.041 Uiso 1 1 d D U . . .
O72 O 0.49897(13) 0.7758(2) 0.84360(18) 0.0300(9) Uani 1 1 d . . . . .
O71 O 0.44832(13) 0.7131(2) 0.76425(18) 0.0268(9) Uani 1 1 d . . . . .
O51 O 0.46734(14) 0.5516(2) 0.71019(18) 0.0289(9) Uani 1 1 d . . . . .
O3W O 0.40183(14) 0.5658(2) 0.58955(18) 0.0297(9) Uani 1 1 d . . . . .
H3WA H 0.381722 0.540877 0.613142 0.045 Uiso 1 1 d R U . . .
H3WB H 0.382833 0.588386 0.557371 0.045 Uiso 1 1 d R U . . .
N31 N 0.39756(16) 0.8293(3) 0.4397(2) 0.0228(10) Uani 1 1 d . . . . .
N11 N 0.35875(15) 0.9237(3) 0.5756(2) 0.0211(10) Uani 1 1 d . . . . .
O2S O 0.34152(17) 0.4471(3) 0.6326(2) 0.0444(11) Uani 1 1 d . . . . .
H2S H 0.352187 0.420302 0.667667 0.067 Uiso 1 1 calc R U . . .
O3S O 0.37057(19) 0.3592(3) 0.7439(2) 0.0506(12) Uani 1 1 d . . . . .
H3S H 0.383674 0.313080 0.736194 0.076 Uiso 1 1 calc R U . . .
O4S O 0.4006(2) 0.2059(3) 0.7243(3) 0.0584(13) Uani 1 1 d . . . . .
H4S H 0.427815 0.179722 0.732057 0.088 Uiso 1 1 calc R U . . .
C37 C 0.4319(2) 0.7960(3) 0.4085(3) 0.0256(12) Uani 1 1 d . . . . .
H37 H 0.430875 0.807630 0.361370 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4721(2) 0.7424(3) 0.4378(3) 0.0262(12) Uani 1 1 d . . . . .
O101 O 0.500000 0.1501(5) 0.750000 0.070(2) Uani 1 2 d S T P . .
C35 C 0.5127(2) 0.6491(3) 0.5218(3) 0.0269(13) Uani 1 1 d . . . . .
C36 C 0.47334(19) 0.7038(3) 0.5016(3) 0.0248(12) Uani 1 1 d . . . . .
N101 N 0.500000 0.0719(5) 0.750000 0.044(2) Uani 1 2 d S T P . .
C38 C 0.3595(2) 0.8794(3) 0.4025(2) 0.0239(12) Uani 1 1 d . . . . .
O102 O 0.4602(2) 0.0355(3) 0.7517(3) 0.085(2) Uani 1 1 d . . . . .
C17 C 0.32664(19) 0.9242(3) 0.6198(3) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.310315 0.975267 0.627950 0.029 Uiso 1 1 calc R U . . .
C15 C 0.32853(18) 0.7112(3) 0.7041(3) 0.0216(12) Uani 1 1 d . . . . .
C18 C 0.3702(2) 1.0009(3) 0.5444(3) 0.0237(12) Uani 1 1 d . . . . .
C23 C 0.4214(2) 1.0228(3) 0.5473(3) 0.0292(13) Uani 1 1 d . . . . .
C32 C 0.5104(2) 0.7234(4) 0.3971(3) 0.0369(15) Uani 1 1 d . . . . .
H32 H 0.509472 0.747990 0.353400 0.044 Uiso 1 1 calc R U . . .
C71 C 0.45895(19) 0.7740(3) 0.8030(3) 0.0238(12) Uani 1 1 d . . . . .
C39 C 0.3723(2) 0.9421(4) 0.3590(3) 0.0298(13) Uani 1 1 d . . . . .
H39 H 0.406642 0.950300 0.352558 0.036 Uiso 1 1 calc R U . . .
O1S O 0.25478(19) 0.3927(3) 0.3719(2) 0.0561(13) Uani 1 1 d . . . . .
H1S H 0.272722 0.431842 0.389216 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3531(2) 0.5804(3) 0.7550(3) 0.0322(14) Uani 1 1 d . . . . .
H25A H 0.378252 0.536419 0.752899 0.048 Uiso 1 1 calc R U . . .
H25B H 0.319311 0.556367 0.746328 0.048 Uiso 1 1 calc R U . . .
H25C H 0.357201 0.606088 0.800153 0.048 Uiso 1 1 calc R U . . .
C16 C 0.34358(18) 0.7781(3) 0.6637(2) 0.0187(11) Uani 1 1 d . . . . .
C19 C 0.3332(2) 1.0501(3) 0.5112(3) 0.0294(13) Uani 1 1 d . . . . .
H19 H 0.298886 1.034036 0.509608 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2722(2) 0.8568(3) 0.6944(3) 0.0260(12) Uani 1 1 d . . . . .
H12 H 0.253051 0.906760 0.692351 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4614(2) 0.9723(4) 0.5878(3) 0.0352(15) Uani 1 1 d D . . . .
H24A H 0.494660 0.997946 0.584318 0.042 Uiso 1 1 calc R U . . .
H24B H 0.455392 0.972597 0.636142 0.042 Uiso 1 1 calc R U . . .
C11 C 0.31426(19) 0.8511(3) 0.6576(3) 0.0226(12) Uani 1 1 d . . . . .
C13 C 0.2583(2) 0.7913(4) 0.7334(3) 0.0319(14) Uani 1 1 d . . . . .
H13A H 0.229451 0.796076 0.756990 0.038 Uiso 1 1 calc R U . . .
C52 C 0.500000 0.4221(5) 0.750000 0.043(2) Uani 1 2 d S T P . .
H52A H 0.468023 0.401727 0.763424 0.064 Uiso 0.5 1 calc R U P A -1
H52B H 0.527760 0.401727 0.782212 0.064 Uiso 0.5 1 calc R U P A -1
H52C H 0.504217 0.401727 0.704363 0.064 Uiso 0.5 1 calc R U P A -1
C14 C 0.2863(2) 0.7186(3) 0.7382(3) 0.0256(12) Uani 1 1 d . . . . .
H14 H 0.276487 0.673584 0.764935 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5504(2) 0.6324(4) 0.4811(3) 0.0380(15) Uani 1 1 d . . . . .
H34 H 0.576939 0.595135 0.496006 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4330(2) 1.0960(4) 0.5150(3) 0.0405(16) Uani 1 1 d . . . . .
H22 H 0.467242 1.111669 0.515178 0.049 Uiso 1 1 calc R U . . .
C43 C 0.30908(19) 0.8674(3) 0.4129(3) 0.0225(12) Uani 1 1 d . . . . .
C51 C 0.500000 0.5152(5) 0.750000 0.0269(18) Uani 1 2 d S T P . .
C33 C 0.5487(2) 0.6708(4) 0.4188(3) 0.0429(17) Uani 1 1 d . . . . .
H33A H 0.574594 0.660493 0.390669 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2891(2) 0.7981(4) 0.4536(3) 0.0354(15) Uani 1 1 d D . . . .
H44A H 0.260436 0.820225 0.475634 0.042 Uiso 1 1 calc R U . . .
H44B H 0.275808 0.753856 0.421698 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3360(2) 0.9923(4) 0.3253(3) 0.0352(14) Uani 1 1 d . . . . .
H40 H 0.345250 1.033862 0.294773 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2859(2) 0.9823(4) 0.3359(3) 0.0365(14) Uani 1 1 d . . . . .
H41 H 0.260673 1.017471 0.313694 0.044 Uiso 1 1 calc R U . . .
C72 C 0.4250(2) 0.8466(4) 0.8005(3) 0.0420(16) Uani 1 1 d . . . . .
H72A H 0.429925 0.876353 0.843874 0.063 Uiso 1 1 calc R U . . .
H72B H 0.390080 0.827661 0.791959 0.063 Uiso 1 1 calc R U . . .
H72C H 0.432543 0.884056 0.763845 0.063 Uiso 1 1 calc R U . . .
C42 C 0.2735(2) 0.9200(3) 0.3793(3) 0.0285(13) Uani 1 1 d . . . . .
H42 H 0.239186 0.913052 0.386372 0.034 Uiso 1 1 calc R U . . .
C2S C 0.3119(3) 0.3943(4) 0.5874(4) 0.0527(18) Uani 1 1 d . . . . .
H2SA H 0.302546 0.423660 0.544481 0.079 Uiso 1 1 calc R U . . .
H2SB H 0.281410 0.378380 0.607422 0.079 Uiso 1 1 calc R U . . .
H2SC H 0.331146 0.344140 0.578869 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3960(3) 1.1466(4) 0.4826(3) 0.0458(18) Uani 1 1 d . . . . .
H21 H 0.404941 1.197216 0.462257 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3463(3) 1.1239(4) 0.4797(3) 0.0431(17) Uani 1 1 d . . . . .
H20 H 0.320936 1.158136 0.456557 0.052 Uiso 1 1 calc R U . . .
C3S C 0.3684(3) 0.3676(5) 0.8115(4) 0.059(2) Uani 1 1 d . . . . .
H3SA H 0.347669 0.416077 0.819829 0.089 Uiso 1 1 calc R U . . .
H3SB H 0.402459 0.375571 0.834475 0.089 Uiso 1 1 calc R U . . .
H3SC H 0.353615 0.317340 0.829099 0.089 Uiso 1 1 calc R U . . .
C4S C 0.3653(3) 0.1562(5) 0.6844(4) 0.071(2) Uani 1 1 d . . . . .
H4SA H 0.370202 0.162316 0.636402 0.107 Uiso 1 1 calc R U . . .
H4SB H 0.331163 0.174078 0.691234 0.107 Uiso 1 1 calc R U . . .
H4SC H 0.369849 0.097663 0.697840 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5436(3) 0.5429(5) 0.6008(4) 0.082(3) Uani 1 1 d . . . . .
H45A H 0.535853 0.516726 0.643043 0.123 Uiso 1 1 calc R U . . .
H45B H 0.578658 0.561759 0.605979 0.123 Uiso 1 1 calc R U . . .
H45C H 0.538565 0.502413 0.563628 0.123 Uiso 1 1 calc R U . . .
C1S C 0.2658(4) 0.3185(5) 0.4099(4) 0.073(3) Uani 1 1 d . . . . .
H1SA H 0.252720 0.270323 0.383086 0.109 Uiso 1 1 calc R U . . .
H1SB H 0.249931 0.321088 0.452072 0.109 Uiso 1 1 calc R U . . .
H1SC H 0.302272 0.313017 0.420637 0.109 Uiso 1 1 calc R U . . .
O1 O 0.3561(2) 0.6091(3) 0.4656(3) 0.0379(16) Uani 0.808(9) 1 d D U P B 1
N2 N 0.3234(3) 0.5516(5) 0.4492(4) 0.0318(19) Uani 0.808(9) 1 d D . P B 1
O4 O 0.3374(2) 0.4848(4) 0.4319(4) 0.065(2) Uani 0.808(9) 1 d D U P B 1
O2 O 0.2787(2) 0.5680(4) 0.4499(4) 0.060(2) Uani 0.808(9) 1 d D U P B 1
O2A O 0.318(2) 0.573(3) 0.4719(19) 0.115(18) Uani 0.192(9) 1 d D U P B 2
O4A O 0.3333(12) 0.5234(18) 0.3730(16) 0.081(10) Uani 0.192(9) 1 d D U P B 2
N2A N 0.3365(12) 0.5739(17) 0.4183(16) 0.051(8) Uani 0.192(9) 1 d D . P B 2
O1A O 0.3545(13) 0.6457(16) 0.4062(19) 0.096(12) Uani 0.192(9) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 O11 2.239(3) . ?
Yb1 O31 2.308(3) . ?
Yb1 O12 2.578(3) . ?
Yb1 O32 2.533(3) . ?
Yb1 O72 2.315(4) 2_656 ?
Yb1 O71 2.284(3) . ?
Yb1 O51 2.226(4) . ?
Yb1 O3W 2.292(4) . ?
Yb1 H3WA 2.6921 . ?
Yb1 H3WB 2.6945 . ?
Co1 O11 2.036(3) . ?
Co1 O31 2.052(3) . ?
Co1 O33 2.139(4) . ?
Co1 O13 2.140(4) . ?
Co1 N31 2.050(4) . ?
Co1 N11 2.056(4) . ?
O11 C16 1.326(5) . ?
O31 C36 1.334(6) . ?
O33 H33 0.847(10) . ?
O33 C44 1.424(7) . ?
O12 C15 1.374(6) . ?
O12 C25 1.447(6) . ?
O32 C35 1.391(6) . ?
O32 C45 1.446(7) . ?
O13 H13 0.851(10) . ?
O13 C24 1.439(7) . ?
O72 C71 1.266(6) . ?
O71 C71 1.255(6) . ?
O51 C51 1.255(5) . ?
O3W H3WA 0.8513 . ?
O3W H3WB 0.8507 . ?
N31 C37 1.280(6) . ?
N31 C38 1.435(7) . ?
N11 C17 1.294(6) . ?
N11 C18 1.433(6) . ?
O2S H2S 0.8400 . ?
O2S C2S 1.411(7) . ?
O3S H3S 0.8400 . ?
O3S C3S 1.353(8) . ?
O4S H4S 0.8400 . ?
O4S C4S 1.410(9) . ?
C37 H37 0.9500 . ?
C37 C31 1.448(8) . ?
C31 C36 1.405(7) . ?
C31 C32 1.406(7) . ?
O101 N101 1.254(9) . ?
C35 C36 1.395(7) . ?
C35 C34 1.386(7) . ?
N101 O102 1.220(6) 2_656 ?
N101 O102 1.220(6) . ?
C38 C39 1.392(7) . ?
C38 C43 1.400(7) . ?
C17 H17 0.9500 . ?
C17 C11 1.449(7) . ?
C15 C16 1.423(7) . ?
C15 C14 1.384(7) . ?
C18 C23 1.409(7) . ?
C18 C19 1.376(8) . ?
C23 C24 1.501(8) . ?
C23 C22 1.389(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(8) . ?
C71 C72 1.474(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(8) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.422(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 C11 1.408(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(7) . ?
C12 C13 1.379(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C13 H13A 0.9500 . ?
C13 C14 1.383(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.494(10) . ?
C14 H14 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(9) . ?
C43 C44 1.506(7) . ?
C43 C42 1.387(7) . ?
C33 H33A 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.390(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C42 H42 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.373(9) . ?
C20 H20 0.9500 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O1 N2 1.287(9) . ?
N2 O4 1.198(8) . ?
N2 O2 1.225(10) . ?
O2A N2A 1.23(2) . ?
O4A N2A 1.205(18) . ?
N2A O1A 1.28(2) . ?

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
O11 Yb1 O31 68.01(11) . . ?
O11 Yb1 O12 64.01(11) . . ?
O11 Yb1 O32 132.12(12) . . ?
O11 Yb1 O72 85.40(13) . 2_656 ?
O11 Yb1 O71 84.95(13) . . ?
O11 Yb1 O3W 97.05(13) . . ?
O11 Yb1 H3WA 95.4 . . ?
O11 Yb1 H3WB 81.7 . . ?
O31 Yb1 O12 117.29(11) . . ?
O31 Yb1 O32 64.62(12) . . ?
O31 Yb1 O72 74.26(13) . 2_656 ?
O31 Yb1 H3WA 90.1 . . ?
O31 Yb1 H3WB 61.4 . . ?
O12 Yb1 H3WA 58.0 . . ?
O12 Yb1 H3WB 73.8 . . ?
O32 Yb1 O12 148.62(12) . . ?
O32 Yb1 H3WA 91.4 . . ?
O32 Yb1 H3WB 81.9 . . ?
O72 Yb1 O12 135.62(12) 2_656 . ?
O72 Yb1 O32 75.76(13) 2_656 . ?
O72 Yb1 H3WA 162.9 2_656 . ?
O72 Yb1 H3WB 135.5 2_656 . ?
O71 Yb1 O31 141.80(13) . . ?
O71 Yb1 O12 69.15(12) . . ?
O71 Yb1 O32 130.85(13) . . ?
O71 Yb1 O72 77.24(12) . 2_656 ?
O71 Yb1 O3W 137.22(12) . . ?
O71 Yb1 H3WA 119.9 . . ?
O71 Yb1 H3WB 142.8 . . ?
O51 Yb1 O11 147.61(12) . . ?
O51 Yb1 O31 137.23(12) . . ?
O51 Yb1 O12 83.94(12) . . ?
O51 Yb1 O32 78.28(12) . . ?
O51 Yb1 O72 117.62(14) . 2_656 ?
O51 Yb1 O71 79.04(13) . . ?
O51 Yb1 O3W 76.96(14) . . ?
O51 Yb1 H3WA 69.4 . . ?
O51 Yb1 H3WB 94.3 . . ?
O3W Yb1 O31 74.90(13) . . ?
O3W Yb1 O12 73.51(12) . . ?
O3W Yb1 O32 77.38(13) . . ?
O3W Yb1 O72 145.52(13) . 2_656 ?
O3W Yb1 H3WA 17.4 . . ?
O3W Yb1 H3WB 17.3 . . ?
H3WA Yb1 H3WB 28.9 . . ?
O11 Co1 O31 76.97(13) . . ?
O11 Co1 O33 87.47(14) . . ?
O11 Co1 O13 101.60(14) . . ?
O11 Co1 N31 160.10(15) . . ?
O11 Co1 N11 86.92(14) . . ?
O31 Co1 O33 98.52(14) . . ?
O31 Co1 O13 84.84(14) . . ?
O31 Co1 N11 159.17(15) . . ?
O33 Co1 O13 170.85(14) . . ?
N31 Co1 O31 89.11(15) . . ?
N31 Co1 O33 80.52(15) . . ?
N31 Co1 O13 91.07(15) . . ?
N31 Co1 N11 109.53(17) . . ?
N11 Co1 O33 93.79(15) . . ?
N11 Co1 O13 85.60(15) . . ?
Co1 O11 Yb1 108.21(13) . . ?
C16 O11 Yb1 127.7(3) . . ?
C16 O11 Co1 121.7(3) . . ?
Co1 O31 Yb1 105.08(13) . . ?
C36 O31 Yb1 125.5(3) . . ?
C36 O31 Co1 124.1(3) . . ?
Co1 O33 H33 105(3) . . ?
C44 O33 Co1 122.2(3) . . ?
C44 O33 H33 110(2) . . ?
C15 O12 Yb1 115.4(3) . . ?
C15 O12 C25 115.6(4) . . ?
C25 O12 Yb1 123.5(3) . . ?
C35 O32 Yb1 116.7(3) . . ?
C35 O32 C45 115.2(4) . . ?
C45 O32 Yb1 127.6(3) . . ?
Co1 O13 H13 107(3) . . ?
C24 O13 Co1 120.8(3) . . ?
C24 O13 H13 109(2) . . ?
C71 O72 Yb1 120.6(3) . 2_656 ?
C71 O71 Yb1 144.6(3) . . ?
C51 O51 Yb1 147.6(4) . . ?
Yb1 O3W H3WA 109.0 . . ?
Yb1 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 104.5 . . ?
C37 N31 Co1 124.7(4) . . ?
C37 N31 C38 119.5(4) . . ?
C38 N31 Co1 115.8(3) . . ?
C17 N11 Co1 125.5(3) . . ?
C17 N11 C18 118.4(4) . . ?
C18 N11 Co1 116.0(3) . . ?
C2S O2S H2S 109.5 . . ?
C3S O3S H3S 109.5 . . ?
C4S O4S H4S 109.5 . . ?
N31 C37 H37 116.7 . . ?
N31 C37 C31 126.5(5) . . ?
C31 C37 H37 116.7 . . ?
C36 C31 C37 124.4(4) . . ?
C36 C31 C32 118.4(5) . . ?
C32 C31 C37 117.0(5) . . ?
O32 C35 C36 114.5(4) . . ?
C34 C35 O32 123.6(5) . . ?
C34 C35 C36 122.0(5) . . ?
O31 C36 C31 123.7(5) . . ?
O31 C36 C35 117.8(5) . . ?
C35 C36 C31 118.5(4) . . ?
O102 N101 O101 118.6(4) 2_656 . ?
O102 N101 O101 118.6(4) . . ?
O102 N101 O102 122.7(9) 2_656 . ?
C39 C38 N31 120.8(5) . . ?
C39 C38 C43 119.9(5) . . ?
C43 C38 N31 119.2(4) . . ?
N11 C17 H17 118.3 . . ?
N11 C17 C11 123.5(5) . . ?
C11 C17 H17 118.3 . . ?
O12 C15 C16 113.0(4) . . ?
O12 C15 C14 126.5(4) . . ?
C14 C15 C16 120.5(5) . . ?
C23 C18 N11 116.9(5) . . ?
C19 C18 N11 121.6(5) . . ?
C19 C18 C23 121.5(5) . . ?
C18 C23 C24 121.3(5) . . ?
C22 C23 C18 117.2(6) . . ?
C22 C23 C24 121.4(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
O72 C71 Yb1 39.2(2) . 2_656 ?
O72 C71 C72 118.6(5) . . ?
O71 C71 Yb1 82.5(3) . 2_656 ?
O71 C71 O72 121.6(5) . . ?
O71 C71 C72 119.8(5) . . ?
C72 C71 Yb1 157.6(4) . 2_656 ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C1S O1S H1S 109.5 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C16 C15 117.3(4) . . ?
O11 C16 C11 123.6(4) . . ?
C11 C16 C15 119.1(4) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(5) . . ?
O13 C24 C23 111.5(5) . . ?
O13 C24 H24A 109.3 . . ?
O13 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C16 C11 C17 124.1(4) . . ?
C16 C11 C12 118.5(5) . . ?
C12 C11 C17 117.2(5) . . ?
C12 C13 H13A 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13A 119.9 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.9(6) . . ?
C33 C34 H34 120.6 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 H22 119.1 . . ?
C38 C43 C44 125.8(5) . . ?
C42 C43 C38 117.9(5) . . ?
C42 C43 C44 116.1(5) . . ?
O51 C51 O51 124.5(7) 2_656 . ?
O51 C51 C52 117.8(4) 2_656 . ?
O51 C51 C52 117.8(4) . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
O33 C44 C43 116.7(5) . . ?
O33 C44 H44A 108.1 . . ?
O33 C44 H44B 108.1 . . ?
C43 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C43 C42 H42 118.7 . . ?
C41 C42 C43 122.6(5) . . ?
C41 C42 H42 118.7 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O4 N2 O1 119.2(8) . . ?
O4 N2 O2 122.1(8) . . ?
O2 N2 O1 118.7(7) . . ?
O2A N2A O1A 112(3) . . ?
O4A N2A O2A 129(3) . . ?
O4A N2A O1A 117(3) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O11 C16 C15 -13.1(6) . . . . ?
Yb1 O11 C16 C11 166.8(4) . . . . ?
Yb1 O31 C36 C31 -172.3(4) . . . . ?
Yb1 O31 C36 C35 7.8(7) . . . . ?
Yb1 O12 C15 C16 12.4(5) . . . . ?
Yb1 O12 C15 C14 -167.8(4) . . . . ?
Yb1 O32 C35 C36 -6.7(6) . . . . ?
Yb1 O32 C35 C34 173.0(5) . . . . ?
Yb1 O72 C71 O71 2.4(6) 2_656 . . . ?
Yb1 O72 C71 C72 -176.0(4) 2_656 . . . ?
Yb1 O71 C71 Yb1 -105.0(5) . . . 2_656 ?
Yb1 O71 C71 O72 -106.5(6) . . . . ?
Yb1 O71 C71 C72 71.9(7) . . . . ?
Yb1 O51 C51 O51 20.2(4) . . . 2_656 ?
Yb1 O51 C51 C52 -159.8(4) . . . . ?
Co1 O11 C16 C15 147.2(4) . . . . ?
Co1 O11 C16 C11 -33.0(6) . . . . ?
Co1 O31 C36 C31 -21.8(7) . . . . ?
Co1 O31 C36 C35 158.3(4) . . . . ?
Co1 O33 C44 C43 16.9(7) . . . . ?
Co1 O13 C24 C23 -45.1(5) . . . . ?
Co1 N31 C37 C31 3.3(8) . . . . ?
Co1 N31 C38 C39 129.4(4) . . . . ?
Co1 N31 C38 C43 -47.4(6) . . . . ?
Co1 N11 C17 C11 6.8(7) . . . . ?
Co1 N11 C18 C23 -55.8(5) . . . . ?
Co1 N11 C18 C19 122.0(4) . . . . ?
O11 C16 C11 C17 -2.0(8) . . . . ?
O11 C16 C11 C12 -177.0(5) . . . . ?
O12 C15 C16 O11 -1.8(7) . . . . ?
O12 C15 C16 C11 178.4(4) . . . . ?
O12 C15 C14 C13 -179.9(5) . . . . ?
O32 C35 C36 O31 0.2(7) . . . . ?
O32 C35 C36 C31 -179.8(5) . . . . ?
O32 C35 C34 C33 179.9(6) . . . . ?
N31 C37 C31 C36 14.7(9) . . . . ?
N31 C37 C31 C32 -170.0(5) . . . . ?
N31 C38 C39 C40 -177.5(5) . . . . ?
N31 C38 C43 C44 -8.5(8) . . . . ?
N31 C38 C43 C42 176.2(5) . . . . ?
N11 C17 C11 C16 16.5(8) . . . . ?
N11 C17 C11 C12 -168.5(5) . . . . ?
N11 C18 C23 C24 -6.6(7) . . . . ?
N11 C18 C23 C22 177.6(5) . . . . ?
N11 C18 C19 C20 -178.1(5) . . . . ?
C37 N31 C38 C39 -49.1(7) . . . . ?
C37 N31 C38 C43 134.1(5) . . . . ?
C37 C31 C36 O31 -4.3(9) . . . . ?
C37 C31 C36 C35 175.7(5) . . . . ?
C37 C31 C32 C33 -177.2(6) . . . . ?
C31 C32 C33 C34 1.8(10) . . . . ?
C35 C34 C33 C32 -0.8(10) . . . . ?
C36 C31 C32 C33 -1.6(9) . . . . ?
C36 C35 C34 C33 -0.3(9) . . . . ?
C38 N31 C37 C31 -178.4(5) . . . . ?
C38 C39 C40 C41 1.8(9) . . . . ?
C38 C43 C44 O33 24.1(8) . . . . ?
C38 C43 C42 C41 0.8(8) . . . . ?
C17 N11 C18 C23 126.9(5) . . . . ?
C17 N11 C18 C19 -55.3(7) . . . . ?
C15 C16 C11 C17 177.9(5) . . . . ?
C15 C16 C11 C12 2.9(8) . . . . ?
C18 N11 C17 C11 -176.2(5) . . . . ?
C18 C23 C24 O13 60.2(6) . . . . ?
C18 C23 C22 C21 1.5(9) . . . . ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C23 C18 C19 C20 -0.4(8) . . . . ?
C23 C22 C21 C20 -2.1(10) . . . . ?
C32 C31 C36 O31 -179.5(5) . . . . ?
C32 C31 C36 C35 0.5(8) . . . . ?
C39 C38 C43 C44 174.7(5) . . . . ?
C39 C38 C43 C42 -0.6(8) . . . . ?
C39 C40 C41 C42 -1.5(9) . . . . ?
C25 O12 C15 C16 167.4(4) . . . . ?
C25 O12 C15 C14 -12.8(7) . . . . ?
C16 C15 C14 C13 -0.2(8) . . . . ?
C19 C18 C23 C24 175.6(5) . . . . ?
C19 C18 C23 C22 -0.2(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C24 C23 C22 C21 -174.4(5) . . . . ?
C11 C12 C13 C14 1.3(9) . . . . ?
C13 C12 C11 C17 -178.2(5) . . . . ?
C13 C12 C11 C16 -2.9(8) . . . . ?
C14 C15 C16 O11 178.4(5) . . . . ?
C14 C15 C16 C11 -1.4(8) . . . . ?
C34 C35 C36 O31 -179.6(5) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C22 C23 C24 O13 -124.2(5) . . . . ?
C22 C21 C20 C19 1.4(9) . . . . ?
C43 C38 C39 C40 -0.7(8) . . . . ?
C44 C43 C42 C41 -174.9(5) . . . . ?
C40 C41 C42 C43 0.2(9) . . . . ?
C42 C43 C44 O33 -160.5(5) . . . . ?
C45 O32 C35 C36 166.0(6) . . . . ?
C45 O32 C35 C34 -14.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
