# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_Co2Dy2
_database_code_depnum_ccdc_archive 'CCDC 1577165'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 Co2 Dy2 N2 O20'
_chemical_formula_sum            'C66 H64 Co2 Dy2 N2 O20'
_chemical_formula_weight         1648.05
_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'
Dy Dy -0.1892 4.4098 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.513(2)
_cell_length_b                   23.560(4)
_cell_length_c                   12.192(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.435(2)
_cell_angle_gamma                90
_cell_volume                     3297.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10577
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0154
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23401
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -118.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.1411
	          2theta: -27.5896
scan:
	Number of images: 280
	           Slice: -118.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.1411
	          2theta: -27.5896
scan:
	Number of images: 160
	           Slice: -118.0000 - -38.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.1411
	          2theta: -27.5896
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_number_total             7681
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0498
_diffrn_orient_matrix_UB_12      0.0081
_diffrn_orient_matrix_UB_13      -0.0738
_diffrn_orient_matrix_UB_21      0.0351
_diffrn_orient_matrix_UB_22      -0.0064
_diffrn_orient_matrix_UB_23      0.0230
_diffrn_orient_matrix_UB_31      0.0132
_diffrn_orient_matrix_UB_32      -0.0755
_diffrn_orient_matrix_UB_33      -0.0413
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6219
_reflns_number_total             6676
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.083
_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)+(0.0431P)²+2.8400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.054) H4(0.075) H5(0.078) H6(0.072) H7(0.056) H10(0.051)
 H11(0.07) H12(0.078) H13(0.076) H14(0.056) H16(0.056) H18(0.055) H19(0.065)
 H20(0.064) H21(0.069) H24(0.059) H25(0.089) H26(0.097) H27(0.085) H28(0.059)
 H29A(0.061) H29B(0.061) H30A(0.043) H30B(0.043) H31A(0.062) H31B(0.062)
 H32A(0.049) H32B(0.049) H33A(0.097) H33B(0.097) H33C(0.097)
 Fixed X: H3(0.7186) H4(0.8708) H5(1.0417) H6(1.0594) H7(0.9059) H10(0.6311)
 H11(0.6959) H12(0.7461) H13(0.7333) H14(0.6701) H16(0.4317) H18(0.4206)
 H19(0.3279) H20(0.2958) H21(0.3493) H24(0.824) H25(0.955) H26(1.0942)
 H27(1.1036) H28(0.9715) H29A(0.7771) H29B(0.7878) H30A(0.6031) H30B(0.5835)
 H31A(0.82) H31B(0.6885) H32A(0.6952) H32B(0.7897) H33A(0.9172) H33B(0.9476)
 H33C(0.9317)
 Fixed Y: H3(-0.1121) H4(-0.1647) H5(-0.1729) H6(-0.1303) H7(-0.0777)
 H10(0.113) H11(0.1929) H12(0.2727) H13(0.2721) H14(0.1918) H16(0.2)
 H18(0.1885) H19(0.2751) H20(0.3263) H21(0.289) H24(0.1153) H25(0.1719)
 H26(0.2215) H27(0.217) H28(0.1616) H29A(-0.1057) H29B(-0.0566) H30A(-0.0913)
 H30B(-0.0886) H31A(-0.0727) H31B(-0.0778) H32A(-0.0205) H32B(0.019)
 H33A(0.0065) H33B(-0.0503) H33C(0.0058)
 Fixed Z: H3(0.4112) H4(0.4045) H5(0.571) H6(0.7492) H7(0.7567) H10(0.2527)
 H11(0.1898) H12(0.309) H13(0.4909) H14(0.5569) H16(0.6562) H18(0.9788)
 H19(0.9485) H20(0.7772) H21(0.6322) H24(0.708) H25(0.6685) H26(0.8189)
 H27(1.011) H28(1.0531) H29A(0.9892) H29B(0.9072) H30A(0.816) H30B(0.9352)
 H31A(1.2131) H31B(1.1251) H32A(1.283) H32B(1.2672) H33A(1.0392) H33B(1.112)
 H33C(1.173)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Dy1 Dy 0.55810(2) 0.02748(2) 0.67290(2) 0.02495(6) Uani 1 1 d . . . . .
Co1 Co 0.65881(3) 0.04349(2) 0.98568(3) 0.02839(9) Uani 1 1 d . . . . .
O1 O 0.7107(2) -0.03198(10) 0.6856(2) 0.0457(6) Uani 1 1 d . . . . .
O2 O 0.6110(2) -0.04505(11) 0.4938(2) 0.0454(6) Uani 1 1 d . . . . .
O3 O 0.6190(2) 0.08696(10) 0.55969(19) 0.0415(5) Uani 1 1 d . . . . .
O4 O 0.4526(2) -0.05579(10) 0.62868(19) 0.0413(5) Uani 1 1 d . . . . .
O5 O 0.5408(2) 0.10852(9) 0.93988(19) 0.0386(5) Uani 1 1 d . . . . .
O6 O 0.4819(2) 0.10078(10) 0.7429(2) 0.0430(6) Uani 1 1 d . . . . .
O7 O 0.7966(2) 0.09847(10) 1.0121(2) 0.0438(5) Uani 1 1 d . . . . .
O8 O 0.7212(2) 0.07022(11) 0.8260(2) 0.0467(6) Uani 1 1 d . . . . .
O9 O 0.6315(2) 0.02823(9) 1.13736(19) 0.0350(5) Uani 1 1 d . . . . .
O10 O 0.57306(18) -0.01370(9) 0.85857(17) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.7815(2) -0.02762(11) 1.0614(2) 0.0337(6) Uani 1 1 d . . . . .
C1 C 0.6997(3) -0.05339(13) 0.5872(3) 0.0337(6) Uani 1 1 d . . . . .
C2 C 0.7967(3) -0.08888(13) 0.5832(3) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.7871(3) -0.11541(16) 0.4793(3) 0.0450(8) Uani 1 1 d . . . . .
H3 H 0.7186 -0.1121 0.4112 0.054 Uiso 1 1 calc R . . . .
C4 C 0.8783(4) -0.14687(19) 0.4753(4) 0.0624(11) Uani 1 1 d . . . . .
H4 H 0.8708 -0.1647 0.4045 0.075 Uiso 1 1 calc R . . . .
C5 C 0.9800(4) -0.15212(19) 0.5747(4) 0.0649(12) Uani 1 1 d . . . . .
H5 H 1.0417 -0.1729 0.5710 0.078 Uiso 1 1 calc R . . . .
C6 C 0.9909(3) -0.1264(2) 0.6812(4) 0.0596(11) Uani 1 1 d . . . . .
H6 H 1.0594 -0.1303 0.7492 0.072 Uiso 1 1 calc R . . . .
C7 C 0.8992(3) -0.09489(17) 0.6856(3) 0.0470(8) Uani 1 1 d . . . . .
H7 H 0.9059 -0.0777 0.7567 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6001(3) 0.09165(13) 0.4506(3) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.6441(3) 0.14407(13) 0.4116(3) 0.0328(6) Uani 1 1 d . . . . .
C10 C 0.6520(3) 0.14500(15) 0.3014(3) 0.0424(8) Uani 1 1 d . . . . .
H10 H 0.6311 0.1130 0.2527 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6903(4) 0.19270(18) 0.2636(4) 0.0583(10) Uani 1 1 d . . . . .
H11 H 0.6959 0.1929 0.1898 0.070 Uiso 1 1 calc R . . . .
C12 C 0.7205(4) 0.24027(18) 0.3348(4) 0.0648(12) Uani 1 1 d . . . . .
H12 H 0.7461 0.2727 0.3090 0.078 Uiso 1 1 calc R . . . .
C13 C 0.7128(4) 0.23983(17) 0.4430(4) 0.0630(12) Uani 1 1 d . . . . .
H13 H 0.7333 0.2721 0.4909 0.076 Uiso 1 1 calc R . . . .
C14 C 0.6748(3) 0.19182(15) 0.4827(3) 0.0469(8) Uani 1 1 d . . . . .
H14 H 0.6701 0.1918 0.5569 0.056 Uiso 1 1 calc R . . . .
C15 C 0.4912(3) 0.12730(13) 0.8360(3) 0.0310(6) Uani 1 1 d . . . . .
C16 C 0.4127(4) 0.21538(15) 0.7163(3) 0.0468(9) Uani 1 1 d . . . . .
H16 H 0.4317 0.2000 0.6562 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4353(3) 0.18478(14) 0.8203(2) 0.0310(6) Uani 1 1 d . . . . .
C18 C 0.4047(3) 0.20811(15) 0.9078(3) 0.0462(8) Uani 1 1 d . . . . .
H18 H 0.4206 0.1885 0.9788 0.055 Uiso 1 1 calc R . . . .
C19 C 0.3508(4) 0.26036(16) 0.8905(4) 0.0543(10) Uani 1 1 d . . . . .
H19 H 0.3279 0.2751 0.9485 0.065 Uiso 1 1 calc R . . . .
C20 C 0.3306(4) 0.29074(16) 0.7878(4) 0.0535(10) Uani 1 1 d . . . . .
H20 H 0.2958 0.3263 0.7772 0.064 Uiso 1 1 calc R . . . .
C21 C 0.3621(4) 0.26839(16) 0.7013(4) 0.0575(11) Uani 1 1 d . . . . .
H21 H 0.3493 0.2890 0.6322 0.069 Uiso 1 1 calc R . . . .
C22 C 0.7956(3) 0.09904(13) 0.9084(3) 0.0334(6) Uani 1 1 d . . . . .
C23 C 0.8834(3) 0.13323(13) 0.8838(3) 0.0348(7) Uani 1 1 d . . . . .
C24 C 0.8795(3) 0.13598(17) 0.7692(4) 0.0495(9) Uani 1 1 d . . . . .
H24 H 0.8240 0.1153 0.7080 0.059 Uiso 1 1 calc R . . . .
C25 C 0.9583(4) 0.1695(2) 0.7460(5) 0.0738(14) Uani 1 1 d . . . . .
H25 H 0.9550 0.1719 0.6685 0.089 Uiso 1 1 calc R . . . .
C26 C 1.0411(4) 0.1992(2) 0.8356(6) 0.0812(16) Uani 1 1 d . . . . .
H26 H 1.0942 0.2215 0.8189 0.097 Uiso 1 1 calc R . . . .
C27 C 1.0468(4) 0.19657(19) 0.9503(5) 0.0705(13) Uani 1 1 d . . . . .
H27 H 1.1036 0.2170 1.0110 0.085 Uiso 1 1 calc R . . . .
C28 C 0.9680(3) 0.16356(15) 0.9756(4) 0.0489(9) Uani 1 1 d . . . . .
H28 H 0.9715 0.1616 1.0531 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7497(3) -0.06801(17) 0.9591(3) 0.0506(9) Uani 1 1 d . . . . .
H29A H 0.7771 -0.1057 0.9892 0.061 Uiso 1 1 calc R . . . .
H29B H 0.7878 -0.0566 0.9072 0.061 Uiso 1 1 calc R . . . .
C30 C 0.6202(3) -0.06963(13) 0.8887(3) 0.0362(7) Uani 1 1 d . . . . .
H30A H 0.6031 -0.0913 0.8160 0.043 Uiso 1 1 calc R . . . .
H30B H 0.5835 -0.0886 0.9352 0.043 Uiso 1 1 calc R . . . .
C31 C 0.7535(4) -0.05170(18) 1.1583(3) 0.0519(9) Uani 1 1 d . . . . .
H31A H 0.8200 -0.0727 1.2131 0.062 Uiso 1 1 calc R . . . .
H31B H 0.6885 -0.0778 1.1251 0.062 Uiso 1 1 calc R . . . .
C32 C 0.7223(3) -0.00465(16) 1.2251(3) 0.0405(7) Uani 1 1 d . . . . .
H32A H 0.6952 -0.0205 1.2830 0.049 Uiso 1 1 calc R . . . .
H32B H 0.7897 0.0190 1.2672 0.049 Uiso 1 1 calc R . . . .
C33 C 0.9050(3) -0.0154(2) 1.0997(5) 0.0650(12) Uani 1 1 d . . . . .
H33A H 0.9172 0.0065 1.0392 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.9476 -0.0503 1.1120 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.9317 0.0058 1.1730 0.097 Uiso 1 1 calc GR . . . .
H9 H 0.562(4) 0.0223(15) 1.139(4) 0.047(11) Uiso 1 1 d . . . . .


_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
Dy1 O1 2.323(2) . ?
Dy1 O2 2.315(2) 3_656 ?
Dy1 O3 2.299(2) . ?
Dy1 O4 2.305(2) . ?
Dy1 O6 2.295(2) . ?
Dy1 O8 2.374(2) . ?
Dy1 O10 2.4008(19) . ?
Co1 O5 2.045(2) . ?
Co1 O7 2.077(2) . ?
Co1 O9 2.042(2) . ?
Co1 O10 2.011(2) . ?
Co1 N1 2.211(2) . ?
O1 C1 1.257(4) . ?
O2 Dy1 2.315(2) 3_656 ?
O2 C1 1.250(4) . ?
O3 C8 1.260(4) . ?
O4 C8 1.255(4) 3_656 ?
O5 C15 1.249(4) . ?
O6 C15 1.260(4) . ?
O7 C22 1.259(4) . ?
O8 C22 1.263(4) . ?
O9 C32 1.438(4) . ?
O9 H9 0.89(5) . ?
O10 C30 1.431(4) . ?
N1 C29 1.492(5) . ?
N1 C31 1.473(5) . ?
N1 C33 1.455(5) . ?
C1 C2 1.490(4) . ?
C2 C3 1.375(5) . ?
C2 C7 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9300 . ?
C8 O4 1.255(4) 3_656 ?
C8 C9 1.504(4) . ?
C9 C10 1.385(4) . ?
C9 C14 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.501(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C16 C21 1.379(5) . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.485(4) . ?
C23 C24 1.381(5) . ?
C23 C28 1.394(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.502(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.516(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
O1 Dy1 O8 77.08(9) . . ?
O1 Dy1 O10 86.54(8) . . ?
O2 Dy1 O1 127.32(9) 3_656 . ?
O2 Dy1 O8 144.53(9) 3_656 . ?
O2 Dy1 O10 126.99(8) 3_656 . ?
O3 Dy1 O1 87.01(9) . . ?
O3 Dy1 O2 76.65(9) . 3_656 ?
O3 Dy1 O4 132.36(8) . . ?
O3 Dy1 O8 80.03(8) . . ?
O3 Dy1 O10 153.15(7) . . ?
O4 Dy1 O1 83.19(9) . . ?
O4 Dy1 O2 73.06(9) . 3_656 ?
O4 Dy1 O8 141.09(8) . . ?
O4 Dy1 O10 72.50(7) . . ?
O6 Dy1 O1 151.76(9) . . ?
O6 Dy1 O2 79.75(9) . 3_656 ?
O6 Dy1 O3 92.89(9) . . ?
O6 Dy1 O4 116.32(9) . . ?
O6 Dy1 O8 75.11(9) . . ?
O6 Dy1 O10 80.89(8) . . ?
O8 Dy1 O10 73.13(8) . . ?
O5 Co1 O7 92.28(10) . . ?
O5 Co1 N1 170.95(9) . . ?
O7 Co1 N1 90.69(10) . . ?
O9 Co1 O5 90.95(9) . . ?
O9 Co1 O7 113.40(10) . . ?
O9 Co1 N1 80.03(9) . . ?
O10 Co1 O5 100.69(9) . . ?
O10 Co1 O7 133.86(9) . . ?
O10 Co1 O9 110.47(9) . . ?
O10 Co1 N1 83.29(9) . . ?
C1 O1 Dy1 113.8(2) . . ?
C1 O2 Dy1 176.9(2) . 3_656 ?
C8 O3 Dy1 136.0(2) . . ?
C8 O4 Dy1 146.1(2) 3_656 . ?
C15 O5 Co1 123.8(2) . . ?
C15 O6 Dy1 143.6(2) . . ?
C22 O7 Co1 100.08(19) . . ?
C22 O8 Dy1 170.3(2) . . ?
Co1 O9 H9 124(3) . . ?
C32 O9 Co1 113.69(19) . . ?
C32 O9 H9 113(3) . . ?
Co1 O10 Dy1 105.87(9) . . ?
C30 O10 Dy1 118.92(17) . . ?
C30 O10 Co1 112.34(17) . . ?
C29 N1 Co1 102.96(19) . . ?
C31 N1 Co1 106.2(2) . . ?
C31 N1 C29 110.8(3) . . ?
C33 N1 Co1 117.1(2) . . ?
C33 N1 C29 106.9(3) . . ?
C33 N1 C31 112.4(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 O1 121.8(3) . . ?
O2 C1 C2 119.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C7 119.3(3) . . ?
C7 C2 C1 119.9(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
O3 C8 C9 117.8(3) . . ?
O4 C8 O3 125.0(3) 3_656 . ?
O4 C8 C9 117.1(3) 3_656 . ?
C10 C9 C8 119.7(3) . . ?
C14 C9 C8 121.1(3) . . ?
C14 C9 C10 119.2(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O5 C15 O6 124.6(3) . . ?
O5 C15 C17 117.9(3) . . ?
O6 C15 C17 117.5(3) . . ?
C17 C16 H16 119.7 . . ?
C21 C16 H16 119.7 . . ?
C21 C16 C17 120.5(3) . . ?
C16 C17 C15 120.0(3) . . ?
C18 C17 C15 121.2(3) . . ?
C18 C17 C16 118.7(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
O7 C22 O8 120.2(3) . . ?
O7 C22 C23 119.7(3) . . ?
O8 C22 C23 120.1(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 C28 119.9(3) . . ?
C28 C23 C22 120.2(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
N1 C29 H29A 109.4 . . ?
N1 C29 H29B 109.4 . . ?
N1 C29 C30 111.3(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
O10 C30 C29 111.4(3) . . ?
O10 C30 H30A 109.4 . . ?
O10 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N1 C31 H31A 109.6 . . ?
N1 C31 H31B 109.6 . . ?
N1 C31 C32 110.1(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
O9 C32 C31 106.8(3) . . ?
O9 C32 H32A 110.4 . . ?
O9 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Dy1 O1 C1 O2 -3.5(4) . . . . ?
Dy1 O1 C1 C2 175.6(2) . . . . ?
Dy1 O3 C8 O4 -10.3(5) . . . 3_656 ?
Dy1 O3 C8 C9 169.8(2) . . . . ?
Dy1 O6 C15 O5 -19.6(6) . . . . ?
Dy1 O6 C15 C17 162.4(3) . . . . ?
Dy1 O10 C30 C29 91.0(3) . . . . ?
Co1 O5 C15 O6 19.7(5) . . . . ?
Co1 O5 C15 C17 -162.3(2) . . . . ?
Co1 O7 C22 O8 0.2(3) . . . . ?
Co1 O7 C22 C23 -179.0(2) . . . . ?
Co1 O9 C32 C31 -42.5(3) . . . . ?
Co1 O10 C30 C29 -33.4(3) . . . . ?
Co1 N1 C29 C30 -38.3(3) . . . . ?
Co1 N1 C31 C32 -38.0(3) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
O1 C1 C2 C7 -3.7(5) . . . . ?
O2 C1 C2 C3 -3.8(5) . . . . ?
O2 C1 C2 C7 175.4(3) . . . . ?
O3 C8 C9 C10 163.8(3) . . . . ?
O3 C8 C9 C14 -17.5(5) . . . . ?
O4 C8 C9 C10 -16.0(5) 3_656 . . . ?
O4 C8 C9 C14 162.7(3) 3_656 . . . ?
O5 C15 C17 C16 159.3(3) . . . . ?
O5 C15 C17 C18 -21.1(5) . . . . ?
O6 C15 C17 C16 -22.5(5) . . . . ?
O6 C15 C17 C18 157.0(3) . . . . ?
O7 C22 C23 C24 -177.2(3) . . . . ?
O7 C22 C23 C28 1.4(5) . . . . ?
O8 C22 C23 C24 3.5(5) . . . . ?
O8 C22 C23 C28 -177.9(3) . . . . ?
N1 C29 C30 O10 49.8(4) . . . . ?
N1 C31 C32 O9 53.5(4) . . . . ?
C1 C2 C3 C4 178.2(4) . . . . ?
C1 C2 C7 C6 -178.0(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C2 -0.3(7) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C8 C9 C10 C11 179.0(3) . . . . ?
C8 C9 C14 C13 -178.7(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C9 C14 C13 0.0(6) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
C15 C17 C18 C19 -178.3(4) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C16 C21 C20 -1.8(7) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C18 C19 C20 C21 1.4(7) . . . . ?
C19 C20 C21 C16 0.7(7) . . . . ?
C21 C16 C17 C15 -179.5(4) . . . . ?
C21 C16 C17 C18 0.9(6) . . . . ?
C22 C23 C24 C25 177.5(4) . . . . ?
C22 C23 C28 C27 -178.0(3) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C28 C23 C24 C25 -1.1(6) . . . . ?
C29 N1 C31 C32 -149.2(3) . . . . ?
C31 N1 C29 C30 74.9(4) . . . . ?
C33 N1 C29 C30 -162.3(3) . . . . ?
C33 N1 C31 C32 91.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co2Y2
_database_code_depnum_ccdc_archive 'CCDC 1577167'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 Co2 N2 O20 Y2'
_chemical_formula_sum            'C66 H64 Co2 N2 O20 Y2'
_chemical_formula_weight         1500.87
_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'
Y Y -2.7962 3.5667 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.481(7)
_cell_length_b                   23.401(13)
_cell_length_c                   12.163(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.477(11)
_cell_angle_gamma                90
_cell_volume                     3258(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6766
_cell_measurement_theta_min      2.4856
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21346
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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                5173
_reflns_number_total             5690
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+2.8156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.054) H8(0.053) H12(0.057) H3A(0.05) H3B(0.05) H29(0.057)
 H19(0.055) H5A(0.045) H5B(0.045) H22(0.059) H15(0.055) H33(0.057) H31(0.066)
 H26(0.061) H32(0.066) H4A(0.066) H4B(0.066) H9(0.072) H10A(0.079) H30(0.073)
 H2A(0.064) H2B(0.064) H11(0.075) H1A(0.1) H1B(0.1) H1C(0.1) H18(0.079)
 H16(0.074) H25(0.09) H17(0.081) H23(0.093) H24(0.101)
 Fixed X: H8(0.3696) H12(0.3314) H3A(0.6931) H3B(0.7888) H29(0.4321)
 H19(0.7203) H5A(0.6025) H5B(0.5821) H22(0.8227) H15(0.9025) H33(0.4208)
 H31(0.2937) H26(0.9705) H32(0.3279) H4A(0.7748) H4B(0.7871) H9(0.3056)
 H10A(0.2547) H30(0.3473) H2A(0.8212) H2B(0.6894) H11(0.2696) H1A(0.9173)
 H1B(0.9475) H1C(0.9265) H18(0.8751) H16(1.0596) H25(1.1027) H17(1.0451)
 H23(0.9546) H24(1.0914)
 Fixed Y: H8(-0.1118) H12(-0.1914) H3A(-0.0218) H3B(0.0181) H29(0.1999) H19(-
 0.1126) H5A(-0.0907) H5B(-0.0885) H22(0.1155) H15(-0.0765) H33(0.1889)
 H31(0.3268) H26(0.1615) H32(0.2755) H4A(-0.1062) H4B(-0.057) H9(-0.1926) H10A(-
 0.2722) H30(0.289) H2A(-0.0727) H2B(-0.0791) H11(-0.2728) H1A(0.0007) H1B(-
 0.0499) H1C(0.0115) H18(-0.1657) H16(-0.1281) H25(0.2173) H17(-0.1727)
 H23(0.1707) H24(0.2218)
 Fixed Z: H8(0.746) H12(0.4432) H3A(1.2805) H3B(1.2672) H29(0.6577)
 H19(0.4103) H5A(0.8145) H5B(0.9336) H22(0.7052) H15(0.7566) H33(0.9795)
 H31(0.7778) H26(1.0511) H32(0.9491) H4A(0.9888) H4B(0.9069) H9(0.8105)
 H10A(0.6921) H30(0.6321) H2A(1.2125) H2B(1.125) H11(0.5097) H1A(1.0327)
 H1B(1.1246) H1C(1.1633) H18(0.4077) H16(0.7527) H25(1.0069) H17(0.578)
 H23(0.6666) H24(0.814)
;
_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
Y1 Y 0.55758(3) 0.02805(2) 0.67373(3) 0.02639(15) Uani 1 1 d . . . . .
Co1 Co 0.65837(5) 0.04352(2) 0.98561(5) 0.02946(17) Uani 1 1 d D . . . .
O9 O 0.5725(2) -0.01331(12) 0.8583(2) 0.0290(6) Uani 1 1 d . . . . .
O3 O 0.4535(3) -0.05499(13) 0.6279(3) 0.0430(8) Uani 1 1 d . . . . .
O10 O 0.6321(3) 0.02811(13) 1.1377(3) 0.0358(7) Uani 1 1 d D . . . .
H10 H 0.5702(16) 0.0263(19) 1.152(3) 0.054 Uiso 1 1 d DR . . . .
O6 O 0.5412(3) 0.10908(13) 0.9412(3) 0.0391(7) Uani 1 1 d . . . . .
O2 O 0.6174(3) 0.08652(13) 0.5599(3) 0.0404(8) Uani 1 1 d . . . . .
O4 O 0.7066(3) -0.03121(14) 0.6819(3) 0.0448(8) Uani 1 1 d . . . . .
O8 O 0.7955(3) 0.09841(14) 1.0105(3) 0.0448(8) Uani 1 1 d . . . . .
O7 O 0.7208(3) 0.06996(14) 0.8243(3) 0.0475(8) Uani 1 1 d . . . . .
O1 O 0.3892(3) 0.04601(15) 0.5106(3) 0.0473(8) Uani 1 1 d . . . . .
O5 O 0.4831(3) 0.10098(13) 0.7444(3) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.7799(3) -0.02793(15) 1.0598(3) 0.0335(8) Uani 1 1 d . . . . .
C7 C 0.3569(4) -0.14381(18) 0.5888(4) 0.0330(10) Uani 1 1 d . . . . .
C28 C 0.4347(4) 0.18502(19) 0.8204(4) 0.0322(10) Uani 1 1 d . . . . .
C20 C 0.7950(4) 0.09891(18) 0.9069(4) 0.0338(10) Uani 1 1 d . . . . .
C14 C 0.7966(4) -0.08865(18) 0.5826(4) 0.0333(10) Uani 1 1 d . . . . .
C21 C 0.8824(4) 0.13313(18) 0.8817(4) 0.0357(10) Uani 1 1 d . . . . .
C13 C 0.6981(4) -0.05310(19) 0.5844(4) 0.0354(10) Uani 1 1 d . . . . .
C27 C 0.4910(4) 0.12790(18) 0.8363(4) 0.0322(9) Uani 1 1 d . . . . .
C8 C 0.3491(4) -0.1442(2) 0.6977(4) 0.0440(12) Uani 1 1 d . . . . .
H8 H 0.3696 -0.1118 0.7460 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4012(4) -0.09138(19) 0.5491(4) 0.0347(10) Uani 1 1 d . . . . .
C12 C 0.3267(5) -0.1916(2) 0.5176(4) 0.0471(12) Uani 1 1 d . . . . .
H12 H 0.3314 -0.1914 0.4432 0.057 Uiso 1 1 calc R . . . .
C3 C 0.7211(4) -0.0055(2) 1.2236(4) 0.0413(11) Uani 1 1 d D . . . .
H3A H 0.6931 -0.0218 1.2805 0.050 Uiso 1 1 calc R . . . .
H3B H 0.7888 0.0181 1.2672 0.050 Uiso 1 1 calc R . . . .
C29 C 0.4123(5) 0.2153(2) 0.7177(4) 0.0477(13) Uani 1 1 d . . . . .
H29 H 0.4321 0.1999 0.6577 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7885(5) -0.1156(2) 0.4793(4) 0.0457(12) Uani 1 1 d . . . . .
H19 H 0.7203 -0.1126 0.4103 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6195(4) -0.06917(19) 0.8877(4) 0.0377(10) Uani 1 1 d . . . . .
H5A H 0.6025 -0.0907 0.8145 0.045 Uiso 1 1 calc R . . . .
H5B H 0.5821 -0.0885 0.9336 0.045 Uiso 1 1 calc R . . . .
C22 C 0.8788(4) 0.1360(2) 0.7669(5) 0.0489(12) Uani 1 1 d . . . . .
H22 H 0.8227 0.1155 0.7052 0.059 Uiso 1 1 calc R . . . .
C15 C 0.8976(4) -0.0939(2) 0.6860(4) 0.0459(12) Uani 1 1 d . . . . .
H15 H 0.9025 -0.0765 0.7566 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4044(5) 0.2086(2) 0.9081(4) 0.0472(12) Uani 1 1 d . . . . .
H33 H 0.4208 0.1889 0.9795 0.057 Uiso 1 1 calc R . . . .
C31 C 0.3291(5) 0.2911(2) 0.7885(5) 0.0550(14) Uani 1 1 d . . . . .
H31 H 0.2937 0.3268 0.7778 0.066 Uiso 1 1 calc R . . . .
C26 C 0.9666(4) 0.1634(2) 0.9732(5) 0.0506(13) Uani 1 1 d . . . . .
H26 H 0.9705 0.1615 1.0511 0.061 Uiso 1 1 calc R . . . .
C32 C 0.3504(5) 0.2607(2) 0.8906(5) 0.0549(14) Uani 1 1 d . . . . .
H32 H 0.3279 0.2755 0.9491 0.066 Uiso 1 1 calc R . . . .
C4 C 0.7482(5) -0.0682(2) 0.9585(5) 0.0550(14) Uani 1 1 d . . . . .
H4A H 0.7748 -0.1062 0.9888 0.066 Uiso 1 1 calc R . . . .
H4B H 0.7871 -0.0570 0.9069 0.066 Uiso 1 1 calc R . . . .
C9 C 0.3109(5) -0.1925(3) 0.7364(5) 0.0601(15) Uani 1 1 d . . . . .
H9 H 0.3056 -0.1926 0.8105 0.072 Uiso 1 1 calc R . . . .
C10 C 0.2809(5) -0.2398(2) 0.6661(5) 0.0657(17) Uani 1 1 d . . . . .
H10A H 0.2547 -0.2722 0.6921 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3607(5) 0.2685(2) 0.7018(5) 0.0605(15) Uani 1 1 d . . . . .
H30 H 0.3473 0.2890 0.6321 0.073 Uiso 1 1 calc R . . . .
C2 C 0.7535(5) -0.0522(2) 1.1575(5) 0.0531(13) Uani 1 1 d . . . . .
H2A H 0.8212 -0.0727 1.2125 0.064 Uiso 1 1 calc R . . . .
H2B H 0.6894 -0.0791 1.1250 0.064 Uiso 1 1 calc R . . . .
C11 C 0.2892(5) -0.2401(2) 0.5570(5) 0.0629(16) Uani 1 1 d . . . . .
H11 H 0.2696 -0.2728 0.5097 0.075 Uiso 1 1 calc R . . . .
C1 C 0.9032(5) -0.0153(3) 1.0984(6) 0.0666(17) Uani 1 1 d . . . . .
H1A H 0.9173 0.0007 1.0327 0.100 Uiso 1 1 calc GR . . . .
H1B H 0.9475 -0.0499 1.1246 0.100 Uiso 1 1 calc GR . . . .
H1C H 0.9265 0.0115 1.1633 0.100 Uiso 1 1 calc GR . . . .
C18 C 0.8811(5) -0.1473(3) 0.4777(6) 0.0654(16) Uani 1 1 d . . . . .
H18 H 0.8751 -0.1657 0.4077 0.079 Uiso 1 1 calc R . . . .
C16 C 0.9912(5) -0.1251(3) 0.6839(5) 0.0616(15) Uani 1 1 d . . . . .
H16 H 1.0596 -0.1281 0.7527 0.074 Uiso 1 1 calc R . . . .
C25 C 1.0455(5) 0.1966(3) 0.9465(7) 0.0748(19) Uani 1 1 d . . . . .
H25 H 1.1027 0.2173 1.0069 0.090 Uiso 1 1 calc R . . . .
C17 C 0.9825(5) -0.1517(3) 0.5796(6) 0.0678(17) Uani 1 1 d . . . . .
H17 H 1.0451 -0.1727 0.5780 0.081 Uiso 1 1 calc R . . . .
C23 C 0.9574(6) 0.1690(3) 0.7441(7) 0.077(2) Uani 1 1 d . . . . .
H23 H 0.9546 0.1707 0.6666 0.093 Uiso 1 1 calc R . . . .
C24 C 1.0390(6) 0.1991(3) 0.8316(8) 0.084(2) Uani 1 1 d . . . . .
H24 H 1.0914 0.2218 0.8140 0.101 Uiso 1 1 calc R . . . .


_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
Y1 Co1 3.507(2) . ?
Y1 O9 2.383(3) . ?
Y1 O3 2.280(3) . ?
Y1 O2 2.274(3) . ?
Y1 O4 2.290(3) . ?
Y1 O7 2.344(3) . ?
Y1 O1 2.282(3) . ?
Y1 O5 2.270(3) . ?
Co1 O9 1.998(3) . ?
Co1 O10 2.035(3) . ?
Co1 O6 2.038(3) . ?
Co1 O8 2.064(3) . ?
Co1 N1 2.195(4) . ?
O9 C5 1.419(5) . ?
O3 C6 1.254(5) . ?
O10 H10 0.859(9) . ?
O10 C3 1.421(5) . ?
O6 C27 1.256(5) . ?
O2 C6 1.257(5) 3_656 ?
O4 C13 1.257(5) . ?
O8 C20 1.258(5) . ?
O7 C20 1.258(5) . ?
O1 C13 1.243(6) 3_656 ?
O5 C27 1.253(5) . ?
N1 C4 1.474(6) . ?
N1 C2 1.467(6) . ?
N1 C1 1.450(7) . ?
C7 C8 1.367(6) . ?
C7 C6 1.502(6) . ?
C7 C12 1.371(6) . ?
C28 C27 1.486(6) . ?
C28 C29 1.365(6) . ?
C28 C33 1.380(6) . ?
C20 C21 1.480(6) . ?
C14 C13 1.492(6) . ?
C14 C19 1.373(6) . ?
C14 C15 1.386(6) . ?
C21 C22 1.381(7) . ?
C21 C26 1.383(7) . ?
C13 O1 1.243(6) 3_656 ?
C8 H8 0.9300 . ?
C8 C9 1.380(7) . ?
C6 O2 1.257(5) 3_656 ?
C12 H12 0.9300 . ?
C12 C11 1.385(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.505(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.491(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.369(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(7) . ?
C31 C30 1.371(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(8) . ?
C32 H32 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.357(8) . ?
C10 H10A 0.9300 . ?
C10 C11 1.371(8) . ?
C30 H30 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.369(10) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.343(10) . ?
C24 H24 0.9300 . ?

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
O9 Y1 Co1 33.20(7) . . ?
O3 Y1 Co1 106.05(8) . . ?
O3 Y1 O9 72.98(11) . . ?
O3 Y1 O4 82.43(13) . . ?
O3 Y1 O7 141.36(12) . . ?
O3 Y1 O1 72.94(12) . . ?
O2 Y1 Co1 122.22(8) . . ?
O2 Y1 O9 153.74(10) . . ?
O2 Y1 O3 131.09(11) . . ?
O2 Y1 O4 86.14(13) . . ?
O2 Y1 O7 80.20(12) . . ?
O2 Y1 O1 76.80(13) . . ?
O4 Y1 Co1 94.61(9) . . ?
O4 Y1 O9 87.48(11) . . ?
O4 Y1 O7 77.37(13) . . ?
O7 Y1 Co1 44.46(9) . . ?
O7 Y1 O9 73.54(11) . . ?
O1 Y1 Co1 136.95(9) . . ?
O1 Y1 O9 126.38(12) . . ?
O1 Y1 O4 126.86(13) . . ?
O1 Y1 O7 144.59(13) . . ?
O5 Y1 Co1 62.45(8) . . ?
O5 Y1 O9 80.72(11) . . ?
O5 Y1 O3 117.02(13) . . ?
O5 Y1 O2 93.52(13) . . ?
O5 Y1 O4 152.48(12) . . ?
O5 Y1 O7 75.48(13) . . ?
O5 Y1 O1 79.43(12) . . ?
O9 Co1 Y1 40.77(8) . . ?
O9 Co1 O10 110.82(13) . . ?
O9 Co1 O6 100.88(13) . . ?
O9 Co1 O8 133.28(13) . . ?
O9 Co1 N1 83.18(13) . . ?
O10 Co1 Y1 147.83(10) . . ?
O10 Co1 O6 90.92(12) . . ?
O10 Co1 O8 113.67(13) . . ?
O10 Co1 N1 80.01(13) . . ?
O6 Co1 Y1 83.14(8) . . ?
O6 Co1 O8 92.05(14) . . ?
O6 Co1 N1 170.90(13) . . ?
O8 Co1 Y1 98.16(9) . . ?
O8 Co1 N1 90.98(14) . . ?
N1 Co1 Y1 104.92(10) . . ?
Co1 O9 Y1 106.03(13) . . ?
C5 O9 Y1 118.7(2) . . ?
C5 O9 Co1 112.2(2) . . ?
C6 O3 Y1 147.0(3) . . ?
Co1 O10 H10 132.8(17) . . ?
C3 O10 Co1 113.8(3) . . ?
C3 O10 H10 109.0(16) . . ?
C27 O6 Co1 123.3(3) . . ?
C6 O2 Y1 136.8(3) 3_656 . ?
C13 O4 Y1 116.3(3) . . ?
C20 O8 Co1 100.7(3) . . ?
C20 O7 Y1 169.4(3) . . ?
C13 O1 Y1 174.2(3) 3_656 . ?
C27 O5 Y1 144.9(3) . . ?
C4 N1 Co1 103.4(3) . . ?
C2 N1 Co1 106.7(3) . . ?
C2 N1 C4 110.9(4) . . ?
C1 N1 Co1 116.7(3) . . ?
C1 N1 C4 107.2(4) . . ?
C1 N1 C2 111.6(4) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 C12 119.9(4) . . ?
C12 C7 C6 120.5(4) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 C33 118.8(4) . . ?
C33 C28 C27 121.3(4) . . ?
O8 C20 O7 120.2(4) . . ?
O8 C20 C21 120.2(4) . . ?
O7 C20 C21 119.6(4) . . ?
C19 C14 C13 120.6(4) . . ?
C19 C14 C15 119.8(4) . . ?
C15 C14 C13 119.6(4) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 C26 119.8(5) . . ?
C26 C21 C20 119.8(4) . . ?
O4 C13 C14 118.7(4) . . ?
O1 C13 O4 122.4(4) 3_656 . ?
O1 C13 C14 118.9(4) 3_656 . ?
O6 C27 C28 117.8(4) . . ?
O5 C27 O6 124.1(4) . . ?
O5 C27 C28 118.1(4) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
O3 C6 O2 124.4(4) . 3_656 ?
O3 C6 C7 117.1(4) . . ?
O2 C6 C7 118.4(4) 3_656 . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.7(5) . . ?
C11 C12 H12 120.1 . . ?
O10 C3 H3A 110.1 . . ?
O10 C3 H3B 110.1 . . ?
O10 C3 C2 107.9(4) . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
O9 C5 H5A 109.2 . . ?
O9 C5 H5B 109.2 . . ?
O9 C5 C4 112.0(4) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C21 C26 H26 120.6 . . ?
C21 C26 C25 118.7(6) . . ?
C25 C26 H26 120.6 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C31 C32 H32 119.6 . . ?
N1 C4 C5 111.1(4) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10A 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10A 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
N1 C2 C3 110.2(4) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.8 . . ?

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
Y1 O9 C5 C4 91.4(4) . . . . ?
Y1 O3 C6 O2 -6.7(9) . . . 3_656 ?
Y1 O3 C6 C7 174.1(4) . . . . ?
Y1 O4 C13 O1 -4.1(6) . . . 3_656 ?
Y1 O4 C13 C14 175.6(3) . . . . ?
Y1 O7 C20 O8 68.0(18) . . . . ?
Y1 O7 C20 C21 -112.6(16) . . . . ?
Y1 O5 C27 O6 -18.8(8) . . . . ?
Y1 O5 C27 C28 162.9(4) . . . . ?
Co1 O9 C5 C4 -32.9(4) . . . . ?
Co1 O10 C3 C2 -41.1(5) . . . . ?
Co1 O6 C27 O5 18.6(6) . . . . ?
Co1 O6 C27 C28 -163.0(3) . . . . ?
Co1 O8 C20 O7 0.3(5) . . . . ?
Co1 O8 C20 C21 -179.2(3) . . . . ?
Co1 N1 C4 C5 -37.6(5) . . . . ?
Co1 N1 C2 C3 -36.6(5) . . . . ?
O9 C5 C4 N1 49.1(5) . . . . ?
O10 C3 C2 N1 51.7(5) . . . . ?
O8 C20 C21 C22 -176.9(4) . . . . ?
O8 C20 C21 C26 1.7(6) . . . . ?
O7 C20 C21 C22 3.7(6) . . . . ?
O7 C20 C21 C26 -177.7(4) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C7 C12 C11 C10 0.9(9) . . . . ?
C28 C29 C30 C31 -1.3(9) . . . . ?
C28 C33 C32 C31 -2.3(9) . . . . ?
C20 C21 C22 C23 178.0(5) . . . . ?
C20 C21 C26 C25 -178.0(5) . . . . ?
C14 C19 C18 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C21 C26 C25 C24 0.0(9) . . . . ?
C13 C14 C19 C18 178.4(5) . . . . ?
C13 C14 C15 C16 -177.6(5) . . . . ?
C27 C28 C29 C30 -179.7(5) . . . . ?
C27 C28 C33 C32 -178.6(5) . . . . ?
C8 C7 C6 O3 15.6(6) . . . . ?
C8 C7 C6 O2 -163.7(4) . . . 3_656 ?
C8 C7 C12 C11 -0.4(8) . . . . ?
C8 C9 C10 C11 0.5(10) . . . . ?
C6 C7 C8 C9 -178.7(5) . . . . ?
C6 C7 C12 C11 178.2(5) . . . . ?
C12 C7 C8 C9 0.0(8) . . . . ?
C12 C7 C6 O3 -163.0(4) . . . . ?
C12 C7 C6 O2 17.7(7) . . . 3_656 ?
C29 C28 C27 O6 159.2(5) . . . . ?
C29 C28 C27 O5 -22.4(7) . . . . ?
C29 C28 C33 C32 1.6(8) . . . . ?
C19 C14 C13 O4 176.8(4) . . . . ?
C19 C14 C13 O1 -3.5(7) . . . 3_656 ?
C19 C14 C15 C16 1.7(8) . . . . ?
C19 C18 C17 C16 0.8(10) . . . . ?
C22 C21 C26 C25 0.6(7) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C15 C14 C13 O4 -3.9(7) . . . . ?
C15 C14 C13 O1 175.8(4) . . . 3_656 ?
C15 C14 C19 C18 -0.9(8) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C33 C28 C27 O6 -20.7(6) . . . . ?
C33 C28 C27 O5 157.7(5) . . . . ?
C33 C28 C29 C30 0.2(8) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C26 C25 C24 C23 -0.7(11) . . . . ?
C32 C31 C30 C29 0.6(9) . . . . ?
C4 N1 C2 C3 -148.6(4) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C30 C31 C32 C33 1.2(9) . . . . ?
C2 N1 C4 C5 76.4(5) . . . . ?
C1 N1 C4 C5 -161.5(4) . . . . ?
C1 N1 C2 C3 91.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co2Gd2
_database_code_depnum_ccdc_archive 'CCDC 1577166'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 Co2 Gd2 N2 O20'
_chemical_formula_sum            'C66 H64 Co2 Gd2 N2 O20'
_chemical_formula_weight         1637.55
_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'
Gd Gd -0.1653 3.9035 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.454(5)
_cell_length_b                   23.648(9)
_cell_length_c                   12.216(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.724(7)
_cell_angle_gamma                90
_cell_volume                     3294(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.0149
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21016
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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                4928
_reflns_number_total             5735
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.054) H3A(0.046) H3B(0.046) H22(0.057) H5A(0.051) H5B(0.051)
 H24(0.066) H29(0.057) H26(0.055) H33(0.059) H12(0.055) H15(0.051) H19(0.057)
 H8(0.054) H2A(0.073) H2B(0.073) H25(0.068) H1A(0.117) H1B(0.117) H1C(0.117)
 H23(0.073) H16(0.072) H4A(0.077) H4B(0.077) H18(0.072) H11(0.073) H10A(0.081)
 H9(0.073) H30(0.086) H32(0.082) H17(0.079) H31(0.099)
 Fixed X: H10(0.5699) H3A(0.6069) H3B(0.5832) H22(0.4357) H5A(0.6947)
 H5B(0.7905) H24(0.3004) H29(0.8268) H26(0.4205) H33(0.9724) H12(0.7151)
 H15(0.6331) H19(0.673) H8(0.9099) H2A(0.7788) H2B(0.7914) H25(0.3305)
 H1A(0.9183) H1B(0.9514) H1C(0.9323) H23(0.3511) H16(0.6942) H4A(0.8233)
 H4B(0.6912) H18(0.7346) H11(0.8653) H10A(1.0401) H9(1.0616) H30(0.957)
 H32(1.103) H17(0.7464) H31(1.0965)
 Fixed Y: H10(0.0285) H3A(-0.0908) H3B(-0.0889) H22(0.1998) H5A(-0.0195)
 H5B(0.0201) H24(0.3263) H29(0.1157) H26(0.1878) H33(0.1629) H12(-0.1099)
 H15(0.1131) H19(0.1925) H8(-0.0804) H2A(-0.1045) H2B(-0.0566) H25(0.2755)
 H1A(0.0009) H1B(-0.0489) H1C(0.0121) H23(0.2884) H16(0.1937) H4A(-0.0704) H4B(-
 0.0766) H18(0.2727) H11(-0.1628) H10A(-0.173) H9(-0.1329) H30(0.1725)
 H32(0.2179) H17(0.2732) H31(0.2225)
 Fixed Z: H10(1.1515) H3A(0.8182) H3B(0.9351) H22(0.6582) H5A(1.2834)
 H5B(1.2699) H24(0.7784) H29(0.7116) H26(0.9767) H33(1.0562) H12(0.4118)
 H15(0.2522) H19(0.5542) H8(0.7584) H2A(0.9971) H2B(0.9143) H25(0.948)
 H1A(1.0315) H1B(1.124) H1C(1.163) H23(0.6323) H16(0.188) H4A(1.2167)
 H4B(1.1285) H18(0.4909) H11(0.3997) H10A(0.5639) H9(0.7458) H30(0.6721)
 H32(1.0157) H17(0.309) H31(0.8255)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Gd1 Gd 0.55918(2) 0.02688(2) 0.67194(2) 0.02618(10) Uani 1 1 d . . . . .
Co1 Co 0.65966(6) 0.04346(3) 0.98642(6) 0.02943(18) Uani 1 1 d . . . . .
O9 O 0.5743(3) -0.01396(14) 0.8604(3) 0.0283(8) Uani 1 1 d . . . . .
O4 O 0.6223(3) 0.08768(17) 0.5598(3) 0.0416(10) Uani 1 1 d . . . . .
O10 O 0.6322(3) 0.02907(16) 1.1375(3) 0.0359(9) Uani 1 1 d . . . . .
H10 H 0.5699 0.0285 1.1515 0.054 Uiso 1 1 d R . . . .
O6 O 0.5408(3) 0.10818(16) 0.9387(3) 0.0386(9) Uani 1 1 d . . . . .
O5 O 0.4819(3) 0.10048(16) 0.7425(3) 0.0423(10) Uani 1 1 d . . . . .
O8 O 0.7984(3) 0.09833(18) 1.0150(3) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.7175(4) -0.03278(18) 0.6926(3) 0.0480(11) Uani 1 1 d . . . . .
O1 O 0.4505(3) -0.05657(17) 0.6297(3) 0.0420(10) Uani 1 1 d . . . . .
O2 O 0.3876(3) 0.04365(17) 0.4991(4) 0.0432(10) Uani 1 1 d . . . . .
O7 O 0.7236(3) 0.07028(18) 0.8274(3) 0.0470(10) Uani 1 1 d . . . . .
N1 N 0.7832(4) -0.02698(19) 1.0639(4) 0.0326(10) Uani 1 1 d . . . . .
C20 C 0.4912(5) 0.1271(2) 0.8355(5) 0.0311(12) Uani 1 1 d . . . . .
C27 C 0.7981(5) 0.0990(2) 0.9117(5) 0.0359(13) Uani 1 1 d . . . . .
C13 C 0.6030(5) 0.0921(2) 0.4502(5) 0.0328(12) Uani 1 1 d . . . . .
C7 C 0.7975(4) -0.0890(2) 0.5839(5) 0.0337(13) Uani 1 1 d . . . . .
C6 C 0.7026(5) -0.0530(2) 0.5926(5) 0.0332(12) Uani 1 1 d . . . . .
C3 C 0.6217(5) -0.0695(2) 0.8908(5) 0.0383(12) Uani 1 1 d . U . . .
H3A H 0.6069 -0.0908 0.8182 0.046 Uiso 1 1 calc R . . . .
H3B H 0.5832 -0.0889 0.9351 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8848(4) 0.1340(2) 0.8869(5) 0.0343(13) Uani 1 1 d . . . . .
C14 C 0.6465(5) 0.1450(2) 0.4112(4) 0.0335(13) Uani 1 1 d . . . . .
C22 C 0.4150(5) 0.2149(3) 0.7172(5) 0.0476(16) Uani 1 1 d . . . . .
H22 H 0.4357 0.1998 0.6582 0.057 Uiso 1 1 calc R . . . .
C5 C 0.7230(5) -0.0035(3) 1.2267(5) 0.0424(15) Uani 1 1 d . . . . .
H5A H 0.6947 -0.0195 1.2834 0.051 Uiso 1 1 calc R . . . .
H5B H 0.7905 0.0201 1.2699 0.051 Uiso 1 1 calc R . . . .
C24 C 0.3340(6) 0.2905(3) 0.7886(5) 0.0550(17) Uani 1 1 d . . . . .
H24 H 0.3004 0.3263 0.7784 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4349(4) 0.1843(2) 0.8189(4) 0.0321(12) Uani 1 1 d . . . . .
C29 C 0.8821(5) 0.1367(3) 0.7728(5) 0.0473(15) Uani 1 1 d . . . . .
H29 H 0.8268 0.1157 0.7116 0.057 Uiso 1 1 calc R . . . .
C26 C 0.4053(5) 0.2077(3) 0.9062(5) 0.0460(16) Uani 1 1 d . . . . .
H26 H 0.4205 0.1878 0.9767 0.055 Uiso 1 1 calc R . . . .
C33 C 0.9692(5) 0.1647(3) 0.9789(6) 0.0495(16) Uani 1 1 d . . . . .
H33 H 0.9724 0.1629 1.0562 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7849(5) -0.1141(3) 0.4790(5) 0.0454(15) Uani 1 1 d . . . . .
H12 H 0.7151 -0.1099 0.4118 0.055 Uiso 1 1 calc R . . . .
C15 C 0.6533(5) 0.1452(3) 0.3002(5) 0.0429(15) Uani 1 1 d . . . . .
H15 H 0.6331 0.1131 0.2522 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6773(5) 0.1927(3) 0.4799(5) 0.0471(16) Uani 1 1 d . . . . .
H19 H 0.6730 0.1925 0.5542 0.057 Uiso 1 1 calc R . . . .
C8 C 0.9017(5) -0.0965(3) 0.6860(5) 0.0449(15) Uani 1 1 d . . . . .
H8 H 0.9099 -0.0804 0.7584 0.054 Uiso 1 1 calc R . . . .
C2 C 0.7516(6) -0.0672(3) 0.9651(6) 0.0604(18) Uani 1 1 d . U . . .
H2A H 0.7788 -0.1045 0.9971 0.073 Uiso 1 1 calc R . . . .
H2B H 0.7914 -0.0566 0.9143 0.073 Uiso 1 1 calc R . . . .
C25 C 0.3528(6) 0.2605(3) 0.8899(6) 0.0566(18) Uani 1 1 d . . . . .
H25 H 0.3305 0.2755 0.9480 0.068 Uiso 1 1 calc R . . . .
C1 C 0.9068(6) -0.0147(3) 1.0986(8) 0.078(2) Uani 1 1 d . . . . .
H1A H 0.9183 0.0009 1.0315 0.117 Uiso 1 1 calc GR . . . .
H1B H 0.9514 -0.0489 1.1240 0.117 Uiso 1 1 calc GR . . . .
H1C H 0.9323 0.0121 1.1630 0.117 Uiso 1 1 calc GR . . . .
C23 C 0.3644(6) 0.2680(3) 0.7017(6) 0.0611(19) Uani 1 1 d . . . . .
H23 H 0.3511 0.2884 0.6323 0.073 Uiso 1 1 calc R . . . .
C16 C 0.6900(6) 0.1931(3) 0.2623(6) 0.0603(19) Uani 1 1 d . . . . .
H16 H 0.6942 0.1937 0.1880 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7557(6) -0.0501(3) 1.1611(6) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.8233 -0.0704 1.2167 0.077 Uiso 1 1 calc R . . . .
H4B H 0.6912 -0.0766 1.1285 0.077 Uiso 1 1 calc R . . . .
C18 C 0.7143(6) 0.2407(3) 0.4426(6) 0.0604(19) Uani 1 1 d . . . . .
H18 H 0.7346 0.2727 0.4909 0.072 Uiso 1 1 calc R . . . .
C11 C 0.8751(6) -0.1458(3) 0.4717(6) 0.0608(19) Uani 1 1 d . . . . .
H11 H 0.8653 -0.1628 0.3997 0.073 Uiso 1 1 calc R . . . .
C10 C 0.9790(6) -0.1524(3) 0.5699(7) 0.068(2) Uani 1 1 d . . . . .
H10A H 1.0401 -0.1730 0.5639 0.081 Uiso 1 1 calc R . . . .
C9 C 0.9922(6) -0.1280(3) 0.6785(6) 0.0607(19) Uani 1 1 d . . . . .
H9 H 1.0616 -0.1329 0.7458 0.073 Uiso 1 1 calc R . . . .
C30 C 0.9600(6) 0.1701(4) 0.7493(7) 0.072(2) Uani 1 1 d . . . . .
H30 H 0.9570 0.1725 0.6721 0.086 Uiso 1 1 calc R . . . .
C32 C 1.0467(6) 0.1973(3) 0.9546(7) 0.068(2) Uani 1 1 d . . . . .
H32 H 1.1030 0.2179 1.0157 0.082 Uiso 1 1 calc R . . . .
C17 C 0.7210(6) 0.2409(3) 0.3349(6) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.7464 0.2732 0.3090 0.079 Uiso 1 1 calc R . . . .
C31 C 1.0427(6) 0.2001(4) 0.8408(9) 0.083(3) Uani 1 1 d . . . . .
H31 H 1.0965 0.2225 0.8255 0.099 Uiso 1 1 calc R . . . .


_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
Gd1 Gd1 4.0563(16) 3_656 ?
Gd1 O9 2.433(3) . ?
Gd1 O4 2.330(3) . ?
Gd1 O5 2.317(4) . ?
Gd1 O3 2.354(4) . ?
Gd1 O1 2.331(4) . ?
Gd1 O2 2.356(4) . ?
Gd1 O2 2.950(4) 3_656 ?
Gd1 O7 2.392(4) . ?
Gd1 C6 3.015(5) . ?
Co1 O9 2.007(3) . ?
Co1 O10 2.036(3) . ?
Co1 O6 2.044(4) . ?
Co1 O8 2.075(4) . ?
Co1 N1 2.206(4) . ?
O9 C3 1.427(6) . ?
O4 C13 1.265(6) . ?
O10 H10 0.8593 . ?
O10 C5 1.439(6) . ?
O6 C20 1.243(6) . ?
O5 C20 1.263(6) . ?
O8 C27 1.261(6) . ?
O3 C6 1.254(6) . ?
O1 C13 1.257(6) 3_656 ?
O2 Gd1 2.950(4) 3_656 ?
O2 C6 1.246(6) 3_656 ?
O7 C27 1.271(6) . ?
N1 C2 1.460(8) . ?
N1 C1 1.452(8) . ?
N1 C4 1.466(7) . ?
C20 C21 1.499(7) . ?
C27 C28 1.484(7) . ?
C13 O1 1.257(6) 3_656 ?
C13 C14 1.514(7) . ?
C7 C6 1.494(7) . ?
C7 C12 1.363(7) . ?
C7 C8 1.403(7) . ?
C6 O2 1.246(6) 3_656 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.505(8) . ?
C28 C29 1.381(7) . ?
C28 C33 1.396(8) . ?
C14 C15 1.392(7) . ?
C14 C19 1.365(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.371(7) . ?
C22 C23 1.384(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.511(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(8) . ?
C24 C23 1.371(8) . ?
C21 C26 1.376(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.358(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.370(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C25 H25 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.392(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.352(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(9) . ?
C10 H10A 0.9300 . ?
C10 C9 1.395(9) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.373(11) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(10) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?

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
O9 Gd1 Gd1 135.49(8) . 3_656 ?
O9 Gd1 O2 119.47(11) . 3_656 ?
O9 Gd1 C6 103.00(13) . . ?
O4 Gd1 Gd1 69.66(9) . 3_656 ?
O4 Gd1 O9 152.30(12) . . ?
O4 Gd1 O3 88.08(14) . . ?
O4 Gd1 O1 134.07(12) . . ?
O4 Gd1 O2 76.59(13) . . ?
O4 Gd1 O2 72.97(13) . 3_656 ?
O4 Gd1 O7 79.54(13) . . ?
O4 Gd1 C6 79.28(14) . . ?
O5 Gd1 Gd1 126.06(9) . 3_656 ?
O5 Gd1 O9 80.30(12) . . ?
O5 Gd1 O4 92.54(14) . . ?
O5 Gd1 O3 149.98(14) . . ?
O5 Gd1 O1 115.30(14) . . ?
O5 Gd1 O2 81.04(13) . . ?
O5 Gd1 O2 159.04(12) . 3_656 ?
O5 Gd1 O7 74.53(14) . . ?
O5 Gd1 C6 168.21(14) . . ?
O3 Gd1 Gd1 82.12(9) . 3_656 ?
O3 Gd1 O9 85.30(12) . . ?
O3 Gd1 O2 127.99(13) . . ?
O3 Gd1 O2 47.14(12) . 3_656 ?
O3 Gd1 O7 76.09(15) . . ?
O3 Gd1 C6 23.07(14) . . ?
O1 Gd1 Gd1 64.44(8) . 3_656 ?
O1 Gd1 O9 71.97(12) . . ?
O1 Gd1 O3 84.43(15) . . ?
O1 Gd1 O2 68.92(12) . 3_656 ?
O1 Gd1 O2 72.99(14) . . ?
O1 Gd1 O7 140.76(14) . . ?
O1 Gd1 C6 76.38(14) . . ?
O2 Gd1 Gd1 35.00(8) 3_656 3_656 ?
O2 Gd1 Gd1 45.89(9) . 3_656 ?
O2 Gd1 O9 127.72(12) . . ?
O2 Gd1 O2 80.89(13) . 3_656 ?
O2 Gd1 O7 144.80(14) . . ?
O2 Gd1 C6 24.09(12) 3_656 . ?
O2 Gd1 C6 104.98(15) . . ?
O7 Gd1 Gd1 142.64(9) . 3_656 ?
O7 Gd1 O9 72.75(12) . . ?
O7 Gd1 O2 116.13(13) . 3_656 ?
O7 Gd1 C6 95.48(15) . . ?
C6 Gd1 Gd1 59.08(11) . 3_656 ?
O9 Co1 O10 110.58(15) . . ?
O9 Co1 O6 100.85(15) . . ?
O9 Co1 O8 134.47(14) . . ?
O9 Co1 N1 83.16(16) . . ?
O10 Co1 O6 90.99(14) . . ?
O10 Co1 O8 112.60(15) . . ?
O10 Co1 N1 80.05(15) . . ?
O6 Co1 O8 92.20(17) . . ?
O6 Co1 N1 171.01(14) . . ?
O8 Co1 N1 90.59(17) . . ?
Co1 O9 Gd1 105.82(14) . . ?
C3 O9 Gd1 118.5(3) . . ?
C3 O9 Co1 112.8(3) . . ?
C13 O4 Gd1 135.1(3) . . ?
Co1 O10 H10 132.7 . . ?
C5 O10 Co1 114.1(3) . . ?
C5 O10 H10 109.7 . . ?
C20 O6 Co1 124.5(3) . . ?
C20 O5 Gd1 143.9(4) . . ?
C27 O8 Co1 100.0(3) . . ?
C6 O3 Gd1 109.6(4) . . ?
C13 O1 Gd1 144.9(3) 3_656 . ?
Gd1 O2 Gd1 99.11(13) . 3_656 ?
C6 O2 Gd1 179.3(4) 3_656 . ?
C6 O2 Gd1 80.9(3) 3_656 3_656 ?
C27 O7 Gd1 170.3(4) . . ?
C2 N1 Co1 103.1(3) . . ?
C2 N1 C4 110.7(5) . . ?
C1 N1 Co1 116.6(4) . . ?
C1 N1 C2 105.8(5) . . ?
C1 N1 C4 113.8(5) . . ?
C4 N1 Co1 106.2(3) . . ?
O6 C20 O5 124.1(5) . . ?
O6 C20 C21 118.5(4) . . ?
O5 C20 C21 117.4(5) . . ?
O8 C27 O7 120.7(5) . . ?
O8 C27 C28 120.1(5) . . ?
O7 C27 C28 119.1(5) . . ?
O4 C13 C14 117.5(5) . . ?
O1 C13 O4 125.5(5) 3_656 . ?
O1 C13 C14 117.0(4) 3_656 . ?
C12 C7 C6 121.3(5) . . ?
C12 C7 C8 119.7(5) . . ?
C8 C7 C6 119.0(5) . . ?
O3 C6 Gd1 47.4(3) . . ?
O3 C6 C7 118.4(5) . . ?
O2 C6 Gd1 75.0(3) 3_656 . ?
O2 C6 O3 122.3(5) 3_656 . ?
O2 C6 C7 119.3(5) 3_656 . ?
C7 C6 Gd1 165.3(4) . . ?
O9 C3 H3A 109.5 . . ?
O9 C3 H3B 109.5 . . ?
O9 C3 C2 110.7(5) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 C33 119.5(5) . . ?
C33 C28 C27 120.0(5) . . ?
C15 C14 C13 118.6(5) . . ?
C19 C14 C13 122.4(5) . . ?
C19 C14 C15 119.0(5) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
O10 C5 H5A 110.4 . . ?
O10 C5 H5B 110.4 . . ?
O10 C5 C4 106.6(4) . . ?
H5A C5 H5B 108.6 . . ?
C4 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C23 C24 H24 120.0 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 C26 118.9(5) . . ?
C26 C21 C20 120.9(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.4(6) . . ?
C32 C33 H33 120.3 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C19 H19 119.1 . . ?
C14 C19 C18 121.9(5) . . ?
C18 C19 H19 119.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
N1 C2 C3 112.9(5) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
N1 C4 C5 111.0(5) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C19 C18 H18 120.4 . . ?
C17 C18 C19 119.2(6) . . ?
C17 C18 H18 120.4 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C11 C10 H10A 120.2 . . ?
C11 C10 C9 119.5(6) . . ?
C9 C10 H10A 120.2 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(7) . . ?
C31 C30 H30 120.4 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?

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
Gd1 O9 C3 C2 92.9(4) . . . . ?
Gd1 O4 C13 O1 -9.8(9) . . . 3_656 ?
Gd1 O4 C13 C14 169.4(3) . . . . ?
Gd1 O5 C20 O6 -20.2(10) . . . . ?
Gd1 O5 C20 C21 162.1(4) . . . . ?
Gd1 O3 C6 O2 -3.5(7) . . . 3_656 ?
Gd1 O3 C6 C7 175.7(4) . . . . ?
Co1 O9 C3 C2 -31.5(5) . . . . ?
Co1 O10 C5 C4 -41.4(6) . . . . ?
Co1 O6 C20 O5 20.1(8) . . . . ?
Co1 O6 C20 C21 -162.2(3) . . . . ?
Co1 O8 C27 O7 0.2(6) . . . . ?
Co1 O8 C27 C28 179.7(4) . . . . ?
Co1 N1 C2 C3 -37.2(6) . . . . ?
Co1 N1 C4 C5 -37.3(6) . . . . ?
O9 C3 C2 N1 47.9(6) . . . . ?
O4 C13 C14 C15 164.2(5) . . . . ?
O4 C13 C14 C19 -17.0(8) . . . . ?
O10 C5 C4 N1 52.3(7) . . . . ?
O6 C20 C21 C22 157.9(5) . . . . ?
O6 C20 C21 C26 -20.2(8) . . . . ?
O5 C20 C21 C22 -24.2(8) . . . . ?
O5 C20 C21 C26 157.6(5) . . . . ?
O8 C27 C28 C29 -177.4(5) . . . . ?
O8 C27 C28 C33 2.1(8) . . . . ?
O1 C13 C14 C15 -16.5(8) 3_656 . . . ?
O1 C13 C14 C19 162.3(6) 3_656 . . . ?
O7 C27 C28 C29 2.1(8) . . . . ?
O7 C27 C28 C33 -178.4(5) . . . . ?
C20 C21 C26 C25 -179.8(6) . . . . ?
C27 C28 C29 C30 178.3(6) . . . . ?
C27 C28 C33 C32 -178.9(6) . . . . ?
C13 C14 C15 C16 178.6(6) . . . . ?
C13 C14 C19 C18 -178.7(6) . . . . ?
C7 C12 C11 C10 -0.2(11) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
C6 C7 C12 C11 178.0(6) . . . . ?
C6 C7 C8 C9 -177.7(6) . . . . ?
C28 C29 C30 C31 1.3(11) . . . . ?
C28 C33 C32 C31 -0.1(10) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C14 C19 C18 C17 -0.2(11) . . . . ?
C22 C21 C26 C25 2.0(9) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C21 C26 C25 C24 -2.3(10) . . . . ?
C29 C28 C33 C32 0.6(9) . . . . ?
C29 C30 C31 C32 -0.8(12) . . . . ?
C33 C28 C29 C30 -1.2(9) . . . . ?
C33 C32 C31 C30 0.2(12) . . . . ?
C12 C7 C6 Gd1 -170.1(12) . . . . ?
C12 C7 C6 O3 177.3(5) . . . . ?
C12 C7 C6 O2 -3.4(8) . . . 3_656 ?
C12 C7 C8 C9 1.9(9) . . . . ?
C12 C11 C10 C9 1.6(11) . . . . ?
C15 C14 C19 C18 0.2(9) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C19 C14 C15 C16 -0.3(9) . . . . ?
C19 C18 C17 C16 0.4(11) . . . . ?
C8 C7 C6 Gd1 9.5(17) . . . . ?
C8 C7 C6 O3 -3.1(8) . . . . ?
C8 C7 C6 O2 176.2(5) . . . 3_656 ?
C8 C7 C12 C11 -1.6(9) . . . . ?
C2 N1 C4 C5 -148.6(5) . . . . ?
C25 C24 C23 C22 -0.4(11) . . . . ?
C1 N1 C2 C3 -160.2(5) . . . . ?
C1 N1 C4 C5 92.4(6) . . . . ?
C23 C22 C21 C20 -179.2(6) . . . . ?
C23 C22 C21 C26 -0.9(9) . . . . ?
C23 C24 C25 C26 1.4(11) . . . . ?
C4 N1 C2 C3 76.1(6) . . . . ?
C11 C10 C9 C8 -1.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
