# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_p150407k
_database_code_depnum_ccdc_archive 'CCDC 1473418'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H100 Cl6 Co6 Ho2 N8 O26, C H2 Cl2'
_chemical_formula_sum            'C75 H102 Cl8 Co6 Ho2 N8 O26'
_chemical_formula_weight         2498.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1CO1HO1
_chemical_oxdiff_usercomment     378
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'
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'
Cl Cl 0.1484 0.1585 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0733(4)
_cell_length_b                   14.5350(5)
_cell_length_c                   15.5037(5)
_cell_angle_alpha                112.470(3)
_cell_angle_beta                 101.631(2)
_cell_angle_gamma                109.979(3)
_cell_volume                     2544.77(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    121.9(2)
_cell_measurement_theta_max      29.1480
_cell_measurement_theta_min      3.3610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22147
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      121.9(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.6531
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497 -178.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   -3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   57.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega  -86.00    3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841  -19.0000    0.0000 89
;
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.0557999000
_diffrn_orient_matrix_UB_12      -0.0402337000
_diffrn_orient_matrix_UB_13      -0.0205189000
_diffrn_orient_matrix_UB_21      0.0147992000
_diffrn_orient_matrix_UB_22      -0.0439195000
_diffrn_orient_matrix_UB_23      -0.0160258000
_diffrn_orient_matrix_UB_31      0.0060191000
_diffrn_orient_matrix_UB_32      0.0007418000
_diffrn_orient_matrix_UB_33      0.0468340000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8042
_reflns_number_total             8963
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0395
_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)+(0.0488P)²+11.4144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C17
 1.52 with sigma of 0.02
 C20-C17A
 1.52 with sigma of 0.02
 C20-C18
 1.52 with sigma of 0.02
 C20-C18A
 1.52 with sigma of 0.02
 C20-C19
 1.52 with sigma of 0.02
 C20-C19A
 1.52 with sigma of 0.02
 C16-C17
 2.51 with sigma of 0.02
 C16-C17A
 2.51 with sigma of 0.02
 C16-C18
 2.51 with sigma of 0.02
 C16-C18A
 2.51 with sigma of 0.02
 C16-C19
 2.51 with sigma of 0.02
 C16-C19A
 2.51 with sigma of 0.02
 C17-C18
 2.51 with sigma of 0.02
 C17-C19
 2.51 with sigma of 0.02
 C18-C19
 2.51 with sigma of 0.02
 C17A-C18A
 2.51 with sigma of 0.02
 C17A-C19A
 2.51 with sigma of 0.02
 C18A-C19A
 2.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C17A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C18A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C17) = Uanis(C17A) = Uanis(C18) = Uanis(C18A) = Uanis(C19) = Uanis(C19A)
4. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(3)
 Fixed Sof: Cl4(0.5) Cl5(0.5) C38(0.5) H38A(0.5) H38B(0.5) C25B(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F),
 C25B(H25A,H25B,H25C), C1B(H1BA,H1BB,H1BC), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C17(H17A,H17B,H17C), C18A(H18D,H18E,H18F), C17A(H17D,H17E,H17F),
 C19A(H19D,H19E,H19F)
;
_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
Ho1 Ho 1.05494(2) 1.11553(2) 0.96346(2) 0.01535(8) Uani 1 1 d . . . . .
Co1 Co 1.04910(6) 0.98210(6) 0.72400(5) 0.01774(16) Uani 1 1 d . . . . .
Co2 Co 1.05851(6) 0.82733(5) 0.81575(5) 0.01681(16) Uani 1 1 d . . . . .
Co3 Co 0.81325(6) 0.83067(6) 0.78889(5) 0.02161(17) Uani 1 1 d . . . . .
Cl1 Cl 0.58762(15) 0.52586(15) 0.61113(14) 0.0519(5) Uani 1 1 d . . . . .
Cl2 Cl 0.55472(13) 0.75872(14) 0.60867(13) 0.0484(4) Uani 1 1 d . . . . .
Cl3 Cl 1.02774(13) 0.53062(13) 0.64789(12) 0.0385(4) Uani 1 1 d . . . . .
Cl4 Cl 0.5540(4) 0.1918(3) 0.6561(3) 0.0644(12) Uani 0.5 1 d . U P . .
Cl5 Cl 0.5390(6) 0.3815(6) 0.7841(8) 0.148(3) Uani 0.5 1 d . U P . .
C1 C 0.6953(6) 0.5817(6) 0.5769(5) 0.0427(16) Uani 1 1 d . . . . .
C2 C 0.6988(7) 0.5190(6) 0.4853(5) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.6426 0.4474 0.4385 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7874(6) 0.5667(7) 0.4671(6) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.7921 0.5271 0.4061 0.067 Uiso 1 1 calc R . . . .
C4 C 0.8677(7) 0.6679(5) 0.5332(5) 0.0490(19) Uani 1 1 d . . . . .
H4 H 0.9272 0.7008 0.5187 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8607(5) 0.7257(4) 0.6275(4) 0.0232(12) Uani 1 1 d . . . . .
C6 C 0.6627(5) 0.8897(5) 0.6511(4) 0.0281(13) Uani 1 1 d . . . . .
C7 C 0.6445(5) 0.9597(5) 0.6185(4) 0.0334(14) Uani 1 1 d . . . . .
H7 H 0.5753 0.9405 0.5770 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7345(5) 1.0607(5) 0.6507(4) 0.0331(14) Uani 1 1 d . . . . .
H8 H 0.7262 1.1119 0.6319 0.040 Uiso 1 1 calc R . . . .
C9 C 0.8354(5) 1.0852(5) 0.7102(4) 0.0264(12) Uani 1 1 d . . . . .
H9 H 0.8958 1.1528 0.7316 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8475(4) 1.0083(4) 0.7385(4) 0.0194(11) Uani 1 1 d . . . . .
C11 C 0.9510(4) 0.5492(5) 0.7215(4) 0.0247(12) Uani 1 1 d . . . . .
C12 C 0.8824(5) 0.4594(5) 0.7268(5) 0.0340(14) Uani 1 1 d . . . . .
H12 H 0.8766 0.3882 0.6923 0.041 Uiso 1 1 calc R . . . .
C13 C 0.8223(5) 0.4802(5) 0.7861(5) 0.0359(15) Uani 1 1 d . . . . .
H13 H 0.7770 0.4223 0.7936 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8285(5) 0.5850(4) 0.8341(4) 0.0270(12) Uani 1 1 d . . . . .
H14 H 0.7865 0.5984 0.8720 0.032 Uiso 1 1 calc R . . . .
C15 C 0.9004(4) 0.6706(4) 0.8235(4) 0.0186(11) Uani 1 1 d . . . . .
C20 C 1.1913(7) 1.3466(5) 0.8312(5) 0.055(2) Uani 1 1 d D . . . .
C16 C 1.1455(5) 1.2339(4) 0.8318(4) 0.0308(13) Uani 1 1 d D . . . .
C21 C 1.2786(5) 0.8492(5) 0.6561(5) 0.0317(13) Uani 1 1 d . . . . .
C22 C 1.1899(4) 0.8673(4) 0.6939(4) 0.0208(11) Uani 1 1 d . . . . .
C23 C 1.2262(14) 0.7913(16) 0.5406(11) 0.066(4) Uani 0.603(16) 1 d . . P A 1
H23A H 1.1677 0.7177 0.5153 0.099 Uiso 0.603(16) 1 calc GR . P A 1
H23B H 1.2802 0.7849 0.5129 0.099 Uiso 0.603(16) 1 calc GR . P A 1
H23C H 1.1978 0.8349 0.5213 0.099 Uiso 0.603(16) 1 calc GR . P A 1
C24 C 1.3698(10) 0.9645(12) 0.6928(12) 0.058(3) Uani 0.571(12) 1 d . . P A 1
H24A H 1.3426 1.0025 0.6636 0.088 Uiso 0.571(12) 1 calc GR . P A 1
H24B H 1.4284 0.9571 0.6730 0.088 Uiso 0.571(12) 1 calc GR . P A 1
H24C H 1.3964 1.0070 0.7651 0.088 Uiso 0.571(12) 1 calc GR . P A 1
C26 C 1.2177(5) 0.7653(5) 1.0217(4) 0.0238(12) Uani 1 1 d . . . . .
C27 C 1.1424(4) 0.8167(4) 1.0022(4) 0.0193(11) Uani 1 1 d . . . . .
C28 C 1.2359(5) 0.7083(5) 0.9251(4) 0.0304(13) Uani 1 1 d . . . . .
H28A H 1.1681 0.6450 0.8740 0.046 Uiso 1 1 calc GR . . . .
H28B H 1.2891 0.6832 0.9390 0.046 Uiso 1 1 calc GR . . . .
H28C H 1.2618 0.7608 0.9018 0.046 Uiso 1 1 calc GR . . . .
C29 C 1.3281(5) 0.8642(6) 1.1040(5) 0.0398(16) Uani 1 1 d . . . . .
H29A H 1.3582 0.9148 1.0799 0.060 Uiso 1 1 calc GR . . . .
H29B H 1.3779 0.8360 1.1197 0.060 Uiso 1 1 calc GR . . . .
H29C H 1.3169 0.9033 1.1637 0.060 Uiso 1 1 calc GR . . . .
C30 C 1.1696(6) 0.6821(6) 1.0573(5) 0.0395(16) Uani 1 1 d . . . . .
H30A H 1.1627 0.7206 1.1198 0.059 Uiso 1 1 calc GR . . . .
H30B H 1.2170 0.6497 1.0673 0.059 Uiso 1 1 calc GR . . . .
H30C H 1.0988 0.6238 1.0073 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.5631(5) 0.7512(5) 0.9074(4) 0.0306(13) Uani 1 1 d . . . . .
C32 C 0.6731(4) 0.7711(4) 0.8936(4) 0.0234(12) Uani 1 1 d . . . . .
C33 C 0.5585(6) 0.7175(8) 0.9888(6) 0.063(2) Uani 1 1 d . . . . .
H33A H 0.5680 0.6512 0.9708 0.095 Uiso 1 1 calc GR . . . .
H33B H 0.4889 0.7027 0.9947 0.095 Uiso 1 1 calc GR . . . .
H33C H 0.6159 0.7775 1.0522 0.095 Uiso 1 1 calc GR . . . .
C34 C 0.4682(5) 0.6618(6) 0.8087(5) 0.0500(19) Uani 1 1 d . . . . .
H34A H 0.4711 0.6848 0.7585 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.4006 0.6511 0.8181 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.4726 0.5925 0.7868 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.5597(6) 0.8631(6) 0.9390(7) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.6241 0.9215 0.9977 0.088 Uiso 1 1 calc GR . . . .
H35B H 0.4959 0.8578 0.9543 0.088 Uiso 1 1 calc GR . . . .
H35C H 0.5570 0.8801 0.8848 0.088 Uiso 1 1 calc GR . . . .
C36 C 0.8872(5) 0.9348(5) 0.5174(4) 0.0280(13) Uani 1 1 d . . . . .
C37 C 0.8041(6) 0.9263(6) 0.4376(5) 0.0440(17) Uani 1 1 d . . . . .
H37A H 0.7987 0.8753 0.3730 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.8239 0.9990 0.4432 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.7348 0.8991 0.4439 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.5277(14) 0.2980(14) 0.6685(13) 0.067(5) Uani 0.5 1 d . U P . .
H38A H 0.4538 0.2677 0.6216 0.080 Uiso 0.5 1 calc R . P . .
H38B H 0.5771 0.3436 0.6488 0.080 Uiso 0.5 1 calc R . P . .
N1 N 0.7747(4) 0.6897(4) 0.6506(3) 0.0253(10) Uani 1 1 d . . . . .
N2 N 0.7595(4) 0.9110(4) 0.7113(3) 0.0215(10) Uani 1 1 d . . . . .
N3 N 0.9631(4) 0.6538(3) 0.7702(3) 0.0204(9) Uani 1 1 d . . . . .
N4 N 0.9529(4) 0.9449(4) 0.5813(3) 0.0260(10) Uani 1 1 d . . . . .
O1 O 1.1116(3) 0.9974(3) 0.8648(2) 0.0177(7) Uani 1 1 d . . . . .
H1 H 1.1827 1.0381 0.8920 0.021 Uiso 1 1 d R . . . .
O2 O 0.8979(3) 0.9629(3) 0.9334(2) 0.0172(7) Uani 1 1 d . . . . .
H2A H 0.8517 0.9839 0.9531 0.021 Uiso 1 1 d R . . . .
O3 O 0.9422(3) 0.8204(3) 0.7011(3) 0.0303(9) Uani 1 1 d . . . . .
O4 O 0.9411(3) 1.0223(3) 0.7891(3) 0.0235(8) Uani 1 1 d . . . . .
O5 O 0.9151(3) 0.7745(3) 0.8652(2) 0.0180(7) Uani 1 1 d . . . . .
O6 O 1.1193(3) 1.2371(3) 0.9046(3) 0.0239(8) Uani 1 1 d . . . . .
O7 O 1.1361(3) 1.1473(3) 0.7595(3) 0.0283(9) Uani 1 1 d . . . . .
O8 O 1.1518(3) 0.9259(3) 0.6712(3) 0.0232(8) Uani 1 1 d . . . . .
O9 O 1.1633(3) 0.8228(3) 0.7458(3) 0.0249(8) Uani 1 1 d . . . . .
O10 O 1.1605(3) 0.8683(3) 0.9524(3) 0.0201(8) Uani 1 1 d . . . . .
O11 O 1.0702(3) 0.8099(3) 1.0394(3) 0.0221(8) Uani 1 1 d . . . . .
O12 O 0.6763(3) 0.7706(3) 0.8126(3) 0.0302(9) Uani 1 1 d . . . . .
O13 O 0.7519(3) 0.7918(3) 0.9645(3) 0.0247(8) Uani 1 1 d . . . . .
C23A C 1.284(2) 0.870(2) 0.5680(18) 0.066(4) Uani 0.397(16) 1 d . . P A 2
H23D H 1.2116 0.8307 0.5167 0.099 Uiso 0.397(16) 1 calc GR . P A 2
H23E H 1.3304 0.8431 0.5406 0.099 Uiso 0.397(16) 1 calc GR . P A 2
H23F H 1.3127 0.9489 0.5909 0.099 Uiso 0.397(16) 1 calc GR . P A 2
C24A C 1.3876(14) 0.9229(17) 0.7469(15) 0.058(3) Uani 0.429(12) 1 d . . P A 2
H24D H 1.4118 1.0000 0.7637 0.088 Uiso 0.429(12) 1 calc GR . P A 2
H24E H 1.4412 0.9004 0.7305 0.088 Uiso 0.429(12) 1 calc GR . P A 2
H24F H 1.3783 0.9144 0.8036 0.088 Uiso 0.429(12) 1 calc GR . P A 2
C25B C 1.2562(17) 0.7263(15) 0.6193(16) 0.062(5) Uani 0.5 1 d . . P A 2
H25A H 1.2563 0.7101 0.6738 0.092 Uiso 0.5 1 calc GR . P A 2
H25B H 1.3121 0.7154 0.5968 0.092 Uiso 0.5 1 calc GR . P A 2
H25C H 1.1861 0.6770 0.5644 0.092 Uiso 0.5 1 calc GR . P A 2
C1B C 1.3188(18) 0.787(2) 0.6948(19) 0.073(6) Uani 0.5 1 d . . P A 1
H1BA H 1.3379 0.8208 0.7665 0.110 Uiso 0.5 1 calc GR . P A 1
H1BB H 1.3823 0.7877 0.6803 0.110 Uiso 0.5 1 calc GR . P A 1
H1BC H 1.2628 0.7104 0.6629 0.110 Uiso 0.5 1 calc GR . P A 1
C19 C 1.2551(15) 1.4429(12) 0.9461(10) 0.079(2) Uani 0.516(12) 1 d D U P B 1
H19A H 1.2033 1.4526 0.9761 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H19B H 1.3000 1.5120 0.9496 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H19C H 1.3003 1.4223 0.9821 0.118 Uiso 0.516(12) 1 calc GR . P B 1
C18 C 1.1068(12) 1.3610(14) 0.7781(15) 0.079(2) Uani 0.516(12) 1 d D U P B 1
H18A H 1.0794 1.3095 0.7071 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H18B H 1.1358 1.4366 0.7894 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H18C H 1.0484 1.3465 0.8020 0.118 Uiso 0.516(12) 1 calc GR . P B 1
C17 C 1.2866(13) 1.3541(14) 0.7937(15) 0.079(2) Uani 0.516(12) 1 d D U P B 1
H17A H 1.3370 1.3403 0.8324 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H17B H 1.3240 1.4277 0.8019 0.118 Uiso 0.516(12) 1 calc GR . P B 1
H17C H 1.2579 1.2990 0.7236 0.118 Uiso 0.516(12) 1 calc GR . P B 1
C18A C 1.0977(13) 1.3832(14) 0.8357(17) 0.079(2) Uani 0.484(12) 1 d D U P B 2
H18D H 1.0349 1.3327 0.7735 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H18E H 1.1237 1.4582 0.8456 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H18F H 1.0777 1.3810 0.8908 0.118 Uiso 0.484(12) 1 calc GR . P B 2
C17A C 1.2157(18) 1.3364(14) 0.7399(12) 0.079(2) Uani 0.484(12) 1 d D U P B 2
H17D H 1.2551 1.2935 0.7276 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H17E H 1.2594 1.4099 0.7505 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H17F H 1.1485 1.2994 0.6826 0.118 Uiso 0.484(12) 1 calc GR . P B 2
C19A C 1.2889(13) 1.4372(13) 0.9282(12) 0.079(2) Uani 0.484(12) 1 d D U P B 2
H19D H 1.2674 1.4470 0.9848 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H19E H 1.3152 1.5065 0.9266 0.118 Uiso 0.484(12) 1 calc GR . P B 2
H19F H 1.3460 1.4154 0.9347 0.118 Uiso 0.484(12) 1 calc GR . 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
Ho1 Ho1 3.8755(5) 2_777 ?
Ho1 Co1 3.4373(7) . ?
Ho1 O1 2.312(3) . ?
Ho1 O2 2.404(3) 2_777 ?
Ho1 O2 2.338(3) . ?
Ho1 O4 2.384(3) . ?
Ho1 O5 2.373(3) 2_777 ?
Ho1 O6 2.292(3) . ?
Ho1 O11 2.363(4) 2_777 ?
Ho1 O13 2.361(4) 2_777 ?
Co1 N4 2.098(5) . ?
Co1 O1 2.075(3) . ?
Co1 O3 2.155(4) . ?
Co1 O4 2.107(4) . ?
Co1 O7 2.068(4) . ?
Co1 O8 2.048(4) . ?
Co2 N3 2.146(4) . ?
Co2 O1 2.079(3) . ?
Co2 O3 2.104(4) . ?
Co2 O5 2.295(4) . ?
Co2 O9 2.003(4) . ?
Co2 O10 2.033(3) . ?
Co3 N1 2.122(5) . ?
Co3 N2 2.167(4) . ?
Co3 O2 2.050(3) . ?
Co3 O5 2.230(4) . ?
Co3 O12 1.999(4) . ?
Cl1 C1 1.746(7) . ?
Cl2 C6 1.741(6) . ?
Cl3 C11 1.732(6) . ?
Cl4 C38 1.658(18) . ?
Cl5 C38 1.67(2) . ?
C1 C2 1.386(10) . ?
C1 N1 1.391(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.317(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(8) . ?
C5 N1 1.323(7) . ?
C5 O3 1.306(6) . ?
C6 C7 1.369(8) . ?
C6 N2 1.341(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(8) . ?
C10 N2 1.359(7) . ?
C10 O4 1.293(6) . ?
C11 C12 1.376(8) . ?
C11 N3 1.344(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(7) . ?
C15 N3 1.345(7) . ?
C15 O5 1.315(6) . ?
C20 C16 1.546(8) . ?
C20 C19 1.590(12) . ?
C20 C18 1.429(12) . ?
C20 C17 1.553(12) . ?
C20 C18A 1.585(13) . ?
C20 C17A 1.488(12) . ?
C20 C19A 1.517(13) . ?
C16 O6 1.244(7) . ?
C16 O7 1.268(7) . ?
C21 C22 1.540(8) . ?
C21 C23 1.533(16) . ?
C21 C24 1.512(15) . ?
C21 C23A 1.52(2) . ?
C21 C24A 1.529(19) . ?
C21 C25B 1.542(18) . ?
C21 C1B 1.463(17) . ?
C22 O8 1.267(6) . ?
C22 O9 1.249(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C27 1.535(7) . ?
C26 C28 1.531(8) . ?
C26 C29 1.544(8) . ?
C26 C30 1.525(8) . ?
C27 O10 1.271(6) . ?
C27 O11 1.259(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.549(8) . ?
C31 C33 1.523(9) . ?
C31 C34 1.512(8) . ?
C31 C35 1.529(9) . ?
C32 O12 1.263(7) . ?
C32 O13 1.247(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.455(8) . ?
C36 N4 1.133(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O1 H1 0.8731 . ?
O2 Ho1 2.404(3) 2_777 ?
O2 H2A 0.8674 . ?
O5 Ho1 2.373(3) 2_777 ?
O11 Ho1 2.363(4) 2_777 ?
O13 Ho1 2.361(4) 2_777 ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 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
Co1 Ho1 Ho1 106.346(14) . 2_777 ?
O1 Ho1 Ho1 84.07(8) . 2_777 ?
O1 Ho1 Co1 36.03(8) . . ?
O1 Ho1 O2 91.55(12) . . ?
O1 Ho1 O2 78.88(12) . 2_777 ?
O1 Ho1 O4 68.83(12) . . ?
O1 Ho1 O5 141.27(12) . 2_777 ?
O1 Ho1 O11 144.65(12) . 2_777 ?
O1 Ho1 O13 73.45(13) . 2_777 ?
O2 Ho1 Ho1 34.64(8) 2_777 2_777 ?
O2 Ho1 Ho1 35.76(8) . 2_777 ?
O2 Ho1 Co1 93.36(8) . . ?
O2 Ho1 Co1 113.37(8) 2_777 . ?
O2 Ho1 O2 70.40(13) . 2_777 ?
O2 Ho1 O4 72.46(12) . . ?
O2 Ho1 O5 94.42(12) . 2_777 ?
O2 Ho1 O11 79.96(12) . 2_777 ?
O2 Ho1 O13 144.59(12) . 2_777 ?
O4 Ho1 Ho1 102.17(9) . 2_777 ?
O4 Ho1 Co1 37.18(9) . . ?
O4 Ho1 O2 129.28(12) . 2_777 ?
O5 Ho1 Ho1 78.92(8) 2_777 2_777 ?
O5 Ho1 Co1 171.90(9) 2_777 . ?
O5 Ho1 O2 67.38(11) 2_777 2_777 ?
O5 Ho1 O4 148.81(12) 2_777 . ?
O6 Ho1 Ho1 173.65(9) . 2_777 ?
O6 Ho1 Co1 67.35(9) . . ?
O6 Ho1 O1 90.03(12) . . ?
O6 Ho1 O2 142.62(13) . . ?
O6 Ho1 O2 146.02(13) . 2_777 ?
O6 Ho1 O4 73.40(13) . . ?
O6 Ho1 O5 107.25(12) . 2_777 ?
O6 Ho1 O11 77.42(13) . 2_777 ?
O6 Ho1 O13 70.82(13) . 2_777 ?
O11 Ho1 Ho1 106.18(9) 2_777 2_777 ?
O11 Ho1 Co1 109.73(8) 2_777 . ?
O11 Ho1 O2 128.24(12) 2_777 2_777 ?
O11 Ho1 O4 75.91(12) 2_777 . ?
O11 Ho1 O5 73.95(12) 2_777 2_777 ?
O13 Ho1 Ho1 109.49(9) 2_777 2_777 ?
O13 Ho1 Co1 92.47(9) 2_777 . ?
O13 Ho1 O2 75.23(12) 2_777 2_777 ?
O13 Ho1 O4 127.04(13) 2_777 . ?
O13 Ho1 O5 79.86(12) 2_777 2_777 ?
O13 Ho1 O11 130.07(13) 2_777 2_777 ?
N4 Co1 Ho1 133.97(13) . . ?
N4 Co1 O3 91.26(16) . . ?
N4 Co1 O4 92.62(16) . . ?
O1 Co1 Ho1 40.95(9) . . ?
O1 Co1 N4 167.39(16) . . ?
O1 Co1 O3 78.21(14) . . ?
O1 Co1 O4 78.78(14) . . ?
O3 Co1 Ho1 91.61(11) . . ?
O4 Co1 Ho1 43.12(10) . . ?
O4 Co1 O3 79.62(16) . . ?
O7 Co1 Ho1 80.44(10) . . ?
O7 Co1 N4 89.95(17) . . ?
O7 Co1 O1 99.22(15) . . ?
O7 Co1 O3 169.99(16) . . ?
O7 Co1 O4 90.40(15) . . ?
O8 Co1 Ho1 132.31(11) . . ?
O8 Co1 N4 93.38(17) . . ?
O8 Co1 O1 94.04(14) . . ?
O8 Co1 O3 92.79(16) . . ?
O8 Co1 O4 170.42(15) . . ?
O8 Co1 O7 97.06(15) . . ?
N3 Co2 O5 59.96(14) . . ?
O1 Co2 N3 163.92(16) . . ?
O1 Co2 O3 79.28(14) . . ?
O1 Co2 O5 104.96(13) . . ?
O3 Co2 N3 92.62(16) . . ?
O3 Co2 O5 83.38(14) . . ?
O9 Co2 N3 102.84(16) . . ?
O9 Co2 O1 91.80(14) . . ?
O9 Co2 O3 95.16(16) . . ?
O9 Co2 O5 162.53(14) . . ?
O9 Co2 O10 97.14(15) . . ?
O10 Co2 N3 95.69(15) . . ?
O10 Co2 O1 88.98(14) . . ?
O10 Co2 O3 163.24(16) . . ?
O10 Co2 O5 88.22(13) . . ?
N1 Co3 N2 92.01(17) . . ?
N1 Co3 O5 87.36(15) . . ?
N2 Co3 O5 162.93(16) . . ?
O2 Co3 N1 160.86(16) . . ?
O2 Co3 N2 100.58(15) . . ?
O2 Co3 O5 76.37(13) . . ?
O12 Co3 N1 99.31(17) . . ?
O12 Co3 N2 95.79(17) . . ?
O12 Co3 O2 93.75(15) . . ?
O12 Co3 O5 101.15(15) . . ?
C2 C1 Cl1 120.9(5) . . ?
C2 C1 N1 125.4(6) . . ?
N1 C1 Cl1 113.6(5) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(7) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(7) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 124.7(6) . . ?
O3 C5 C4 121.7(6) . . ?
O3 C5 N1 113.6(5) . . ?
C7 C6 Cl2 118.9(5) . . ?
N2 C6 Cl2 115.5(4) . . ?
N2 C6 C7 125.6(6) . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.6(5) . . ?
C8 C7 H7 121.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 120.9(5) . . ?
O4 C10 C9 123.3(5) . . ?
O4 C10 N2 115.8(5) . . ?
C12 C11 Cl3 120.0(4) . . ?
N3 C11 Cl3 115.9(4) . . ?
N3 C11 C12 124.1(5) . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.8(5) . . ?
C13 C12 H12 121.6 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.5(5) . . ?
C15 C14 H14 121.3 . . ?
N3 C15 C14 122.5(5) . . ?
O5 C15 C14 124.2(5) . . ?
O5 C15 N3 113.4(4) . . ?
C16 C20 C19 106.6(8) . . ?
C16 C20 C17 107.4(7) . . ?
C16 C20 C18A 103.9(7) . . ?
C18 C20 C16 111.8(8) . . ?
C18 C20 C19 112.3(10) . . ?
C18 C20 C17 116.2(10) . . ?
C17 C20 C19 101.5(9) . . ?
C17A C20 C16 113.1(8) . . ?
C17A C20 C18A 111.1(10) . . ?
C17A C20 C19A 112.2(10) . . ?
C19A C20 C16 111.0(9) . . ?
C19A C20 C18A 105.0(9) . . ?
O6 C16 C20 115.6(5) . . ?
O6 C16 O7 125.7(5) . . ?
O7 C16 C20 118.7(5) . . ?
C22 C21 C25B 109.5(8) . . ?
C23 C21 C22 105.7(7) . . ?
C24 C21 C22 106.7(7) . . ?
C24 C21 C23 107.8(10) . . ?
C23A C21 C22 114.7(10) . . ?
C23A C21 C24A 112.2(14) . . ?
C23A C21 C25B 106.1(13) . . ?
C24A C21 C22 107.2(8) . . ?
C24A C21 C25B 106.9(12) . . ?
C1B C21 C22 110.9(8) . . ?
C1B C21 C23 114.5(13) . . ?
C1B C21 C24 110.8(12) . . ?
O8 C22 C21 118.1(5) . . ?
O9 C22 C21 115.9(5) . . ?
O9 C22 O8 126.0(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C29 106.3(4) . . ?
C28 C26 C27 109.3(4) . . ?
C28 C26 C29 108.8(5) . . ?
C30 C26 C27 111.0(5) . . ?
C30 C26 C28 110.9(5) . . ?
C30 C26 C29 110.5(5) . . ?
O10 C27 C26 117.0(5) . . ?
O11 C27 C26 119.1(5) . . ?
O11 C27 O10 123.8(5) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.3(5) . . ?
C33 C31 C35 110.6(6) . . ?
C34 C31 C32 110.4(5) . . ?
C34 C31 C33 110.3(6) . . ?
C34 C31 C35 109.4(6) . . ?
C35 C31 C32 105.7(5) . . ?
O12 C32 C31 116.2(5) . . ?
O13 C32 C31 118.0(5) . . ?
O13 C32 O12 125.6(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 177.9(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl4 C38 Cl5 115.9(11) . . ?
Cl4 C38 H38A 108.3 . . ?
Cl4 C38 H38B 108.3 . . ?
Cl5 C38 H38A 108.3 . . ?
Cl5 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C1 N1 Co3 144.7(4) . . ?
C5 N1 Co3 102.6(3) . . ?
C5 N1 C1 112.5(5) . . ?
C6 N2 Co3 135.0(4) . . ?
C6 N2 C10 117.0(5) . . ?
C10 N2 Co3 107.9(3) . . ?
C11 N3 Co2 145.9(4) . . ?
C11 N3 C15 117.9(5) . . ?
C15 N3 Co2 95.9(3) . . ?
C36 N4 Co1 163.0(5) . . ?
Ho1 O1 H1 102.1 . . ?
Co1 O1 Ho1 103.02(14) . . ?
Co1 O1 Co2 96.98(14) . . ?
Co1 O1 H1 110.5 . . ?
Co2 O1 Ho1 128.52(16) . . ?
Co2 O1 H1 114.3 . . ?
Ho1 O2 Ho1 109.60(13) . 2_777 ?
Ho1 O2 H2A 111.5 . . ?
Ho1 O2 H2A 103.9 2_777 . ?
Co3 O2 Ho1 117.75(15) . . ?
Co3 O2 Ho1 105.62(14) . 2_777 ?
Co3 O2 H2A 107.5 . . ?
Co2 O3 Co1 93.83(15) . . ?
C5 O3 Co1 138.2(3) . . ?
C5 O3 Co2 122.3(3) . . ?
Co1 O4 Ho1 99.70(14) . . ?
C10 O4 Ho1 135.4(3) . . ?
C10 O4 Co1 124.2(3) . . ?
Co2 O5 Ho1 117.29(14) . 2_777 ?
Co3 O5 Ho1 101.06(13) . 2_777 ?
Co3 O5 Co2 97.86(13) . . ?
C15 O5 Ho1 125.1(3) . 2_777 ?
C15 O5 Co2 90.1(3) . . ?
C15 O5 Co3 122.4(3) . . ?
C16 O6 Ho1 137.2(3) . . ?
C16 O7 Co1 127.1(3) . . ?
C22 O8 Co1 127.6(3) . . ?
C22 O9 Co2 130.9(4) . . ?
C27 O10 Co2 127.2(3) . . ?
C27 O11 Ho1 130.4(3) . 2_777 ?
C32 O12 Co3 124.8(3) . . ?
C32 O13 Ho1 141.7(3) . 2_777 ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C25B H25A 109.5 . . ?
C21 C25B H25B 109.5 . . ?
C21 C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C21 C1B H1BA 109.5 . . ?
C21 C1B H1BB 109.5 . . ?
C21 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18A H18D 109.5 . . ?
C20 C18A H18E 109.5 . . ?
C20 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20 C17A H17D 109.5 . . ?
C20 C17A H17E 109.5 . . ?
C20 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C20 C19A H19D 109.5 . . ?
C20 C19A H19E 109.5 . . ?
C20 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
Cl1 C1 C2 C3 -176.9(7) . . . . ?
Cl1 C1 N1 Co3 -11.1(10) . . . . ?
Cl1 C1 N1 C5 173.4(4) . . . . ?
Cl2 C6 C7 C8 -177.0(4) . . . . ?
Cl2 C6 N2 Co3 -10.7(7) . . . . ?
Cl2 C6 N2 C10 174.4(4) . . . . ?
Cl3 C11 C12 C13 -179.1(5) . . . . ?
Cl3 C11 N3 Co2 -12.9(9) . . . . ?
Cl3 C11 N3 C15 176.2(4) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C2 C1 N1 Co3 171.0(6) . . . . ?
C2 C1 N1 C5 -4.4(10) . . . . ?
C2 C3 C4 C5 2.1(13) . . . . ?
C3 C4 C5 N1 -6.5(10) . . . . ?
C3 C4 C5 O3 172.1(7) . . . . ?
C4 C5 N1 Co3 -170.1(5) . . . . ?
C4 C5 N1 C1 7.2(8) . . . . ?
C4 C5 O3 Co1 51.8(8) . . . . ?
C4 C5 O3 Co2 -93.8(6) . . . . ?
C6 C7 C8 C9 1.3(9) . . . . ?
C7 C6 N2 Co3 171.9(4) . . . . ?
C7 C6 N2 C10 -3.1(8) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C9 C10 N2 -2.6(8) . . . . ?
C8 C9 C10 O4 175.4(5) . . . . ?
C9 C10 N2 Co3 -172.1(4) . . . . ?
C9 C10 N2 C6 4.1(7) . . . . ?
C9 C10 O4 Ho1 86.2(6) . . . . ?
C9 C10 O4 Co1 -82.7(6) . . . . ?
C11 C12 C13 C14 2.4(9) . . . . ?
C12 C11 N3 Co2 167.6(5) . . . . ?
C12 C11 N3 C15 -3.3(8) . . . . ?
C12 C13 C14 C15 -2.1(9) . . . . ?
C13 C14 C15 N3 -0.9(8) . . . . ?
C13 C14 C15 O5 -179.7(5) . . . . ?
C14 C15 N3 Co2 -171.3(4) . . . . ?
C14 C15 N3 C11 3.5(8) . . . . ?
C14 C15 O5 Ho1 47.7(7) . . . 2_777 ?
C14 C15 O5 Co2 171.9(5) . . . . ?
C14 C15 O5 Co3 -88.7(5) . . . . ?
C20 C16 O6 Ho1 -176.9(4) . . . . ?
C20 C16 O7 Co1 -166.1(4) . . . . ?
C21 C22 O8 Co1 -171.5(4) . . . . ?
C21 C22 O9 Co2 177.2(4) . . . . ?
C23 C21 C22 O8 -59.4(9) . . . . ?
C23 C21 C22 O9 121.4(9) . . . . ?
C24 C21 C22 O8 55.2(9) . . . . ?
C24 C21 C22 O9 -124.1(8) . . . . ?
C26 C27 O10 Co2 117.0(4) . . . . ?
C26 C27 O11 Ho1 176.2(3) . . . 2_777 ?
C28 C26 C27 O10 -42.8(6) . . . . ?
C28 C26 C27 O11 140.2(5) . . . . ?
C29 C26 C27 O10 74.4(6) . . . . ?
C29 C26 C27 O11 -102.6(6) . . . . ?
C30 C26 C27 O10 -165.5(5) . . . . ?
C30 C26 C27 O11 17.5(7) . . . . ?
C31 C32 O12 Co3 163.9(4) . . . . ?
C31 C32 O13 Ho1 -153.1(4) . . . 2_777 ?
C33 C31 C32 O12 162.2(6) . . . . ?
C33 C31 C32 O13 -21.5(8) . . . . ?
C34 C31 C32 O12 40.1(7) . . . . ?
C34 C31 C32 O13 -143.6(6) . . . . ?
C35 C31 C32 O12 -78.1(7) . . . . ?
C35 C31 C32 O13 98.2(6) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C5 O3 Co1 -129.4(5) . . . . ?
N1 C5 O3 Co2 85.0(5) . . . . ?
N2 C6 C7 C8 0.4(9) . . . . ?
N2 C10 O4 Ho1 -95.6(5) . . . . ?
N2 C10 O4 Co1 95.5(5) . . . . ?
N3 C11 C12 C13 0.4(9) . . . . ?
N3 C15 O5 Ho1 -131.3(4) . . . 2_777 ?
N3 C15 O5 Co2 -7.1(4) . . . . ?
N3 C15 O5 Co3 92.3(5) . . . . ?
O3 C5 N1 Co3 11.2(5) . . . . ?
O3 C5 N1 C1 -171.5(5) . . . . ?
O4 C10 N2 Co3 9.7(5) . . . . ?
O4 C10 N2 C6 -174.1(5) . . . . ?
O5 C15 N3 Co2 7.6(4) . . . . ?
O5 C15 N3 C11 -177.5(4) . . . . ?
O6 C16 O7 Co1 12.9(9) . . . . ?
O7 C16 O6 Ho1 4.1(10) . . . . ?
O8 C22 O9 Co2 -2.0(8) . . . . ?
O9 C22 O8 Co1 7.7(8) . . . . ?
O10 C27 O11 Ho1 -0.6(7) . . . 2_777 ?
O11 C27 O10 Co2 -66.1(6) . . . . ?
O12 C32 O13 Ho1 22.8(9) . . . 2_777 ?
O13 C32 O12 Co3 -12.1(8) . . . . ?
C23A C21 C22 O8 -19.5(14) . . . . ?
C23A C21 C22 O9 161.2(13) . . . . ?
C24A C21 C22 O8 105.7(10) . . . . ?
C24A C21 C22 O9 -73.6(11) . . . . ?
C25B C21 C22 O8 -138.7(10) . . . . ?
C25B C21 C22 O9 42.1(11) . . . . ?
C1B C21 C22 O8 176.0(12) . . . . ?
C1B C21 C22 O9 -3.2(13) . . . . ?
C19 C20 C16 O6 32.5(11) . . . . ?
C19 C20 C16 O7 -148.5(9) . . . . ?
C18 C20 C16 O6 -90.7(11) . . . . ?
C18 C20 C16 O7 88.4(11) . . . . ?
C17 C20 C16 O6 140.7(9) . . . . ?
C17 C20 C16 O7 -40.3(11) . . . . ?
C18A C20 C16 O6 -56.5(11) . . . . ?
C18A C20 C16 O7 122.6(10) . . . . ?
C17A C20 C16 O6 -177.0(10) . . . . ?
C17A C20 C16 O7 2.0(12) . . . . ?
C19A C20 C16 O6 55.8(11) . . . . ?
C19A C20 C16 O7 -125.1(10) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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_p150407x
_database_code_depnum_ccdc_archive 'CCDC 1473417'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            Y2Co6C75H102N8O26Cl8
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H100 Cl6 Co6 N8 O26 Y2, C H2 Cl2'
_chemical_formula_sum            'C75 H102 Cl8 Co6 N8 O26 Y2'
_chemical_formula_weight         2346.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1CO1Y1
_chemical_oxdiff_usercomment     376
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0304(5)
_cell_length_b                   14.5043(5)
_cell_length_c                   15.4525(7)
_cell_angle_alpha                112.538(4)
_cell_angle_beta                 101.249(3)
_cell_angle_gamma                110.012(3)
_cell_volume                     2528.90(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    121(1)
_cell_measurement_theta_max      28.7490
_cell_measurement_theta_min      3.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      121(1)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.8448
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   53.00   79.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   45.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   60.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   35.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -57.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00   51.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   75.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   -6.00   21.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  -55.00   60.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -19.0000  -60.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0565169000
_diffrn_orient_matrix_UB_12      -0.0312745000
_diffrn_orient_matrix_UB_13      -0.0310125000
_diffrn_orient_matrix_UB_21      0.0092507000
_diffrn_orient_matrix_UB_22      0.0262080000
_diffrn_orient_matrix_UB_23      -0.0301053000
_diffrn_orient_matrix_UB_31      0.0095626000
_diffrn_orient_matrix_UB_32      -0.0434982000
_diffrn_orient_matrix_UB_33      -0.0317522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7510
_reflns_number_total             8913
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.038
_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)+(0.0650P)²+6.7730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C15
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22 \\sim C22A \\sim C23 \\sim C23A \\sim C24B \\sim C24A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C18 \\sim C18A \\sim C17 \\sim C17A \\sim C19 \\sim C19A \\sim C38: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C23A)
\\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C38) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C24A) = Uanis(C24B)
Uanis(C23) = Uanis(C23A)
Uanis(C22) = Uanis(C22A)
Uanis(C17) = Uanis(C17A)
4. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(5)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(5)
 Fixed Sof: Cl4(0.5) Cl5(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C38(0.5) H38A(0.5) H38B(0.5)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C22A(H22D,H22E,H22F), C23A(H23D,
 H23E,H23F), C24B(H24D,H24E,H24F), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_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
Y1 Y 0.55573(3) 0.61598(3) 0.46361(3) 0.01441(12) Uani 1 1 d . . . . .
Co1 Co 0.55052(5) 0.48251(5) 0.22400(4) 0.01682(15) Uani 1 1 d . . . . .
Co2 Co 0.55938(5) 0.32718(5) 0.31559(4) 0.01596(15) Uani 1 1 d . . . . .
Co3 Co 0.31508(5) 0.33059(5) 0.28844(4) 0.01903(15) Uani 1 1 d . . . . .
Cl1 Cl 0.05832(11) 0.25795(12) 0.10650(11) 0.0434(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08867(11) 0.02642(12) 0.11198(12) 0.0442(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52836(11) 0.03009(11) 0.14565(11) 0.0372(3) Uani 1 1 d . . . . .
Cl4 Cl 0.0520(3) 0.6911(3) 0.1549(3) 0.0688(11) Uani 0.5 1 d . . P . .
Cl5 Cl 0.0442(5) 0.8830(5) 0.2926(7) 0.154(3) Uani 0.5 1 d . . P . .
C1 C 0.1650(4) 0.3895(4) 0.1509(4) 0.0268(11) Uani 1 1 d . . . . .
C2 C 0.1465(4) 0.4609(5) 0.1196(4) 0.0314(12) Uani 1 1 d . . . . .
H2 H 0.0773 0.4414 0.0781 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2360(4) 0.5636(5) 0.1528(4) 0.0318(12) Uani 1 1 d . . . . .
H3 H 0.2272 0.6153 0.1349 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3375(4) 0.5881(4) 0.2124(4) 0.0253(10) Uani 1 1 d . . . . .
H4 H 0.3979 0.6562 0.2345 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3489(4) 0.5098(4) 0.2393(3) 0.0202(10) Uani 1 1 d . . . . .
C6 C 0.1966(4) 0.0823(5) 0.0774(4) 0.0349(12) Uani 1 1 d . . . . .
C7 C 0.1982(5) 0.0192(5) -0.0151(4) 0.0431(14) Uani 1 1 d . . . . .
H7 H 0.1412 -0.0520 -0.0616 0.052 Uiso 1 1 calc R . . . .
C8 C 0.2876(5) 0.0665(5) -0.0346(5) 0.0478(16) Uani 1 1 d . . . . .
H8 H 0.2912 0.0272 -0.0966 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3715(5) 0.1694(5) 0.0339(4) 0.0380(13) Uani 1 1 d . . . . .
H9 H 0.4322 0.2012 0.0199 0.046 Uiso 1 1 calc R . . . .
C10 C 0.4513(4) 0.0484(4) 0.2200(4) 0.0236(10) Uani 1 1 d . . . . .
C11 C 0.3830(4) -0.0412(4) 0.2251(4) 0.0315(12) Uani 1 1 d . . . . .
H11 H 0.3778 -0.1123 0.1905 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3218(4) -0.0214(4) 0.2842(4) 0.0341(12) Uani 1 1 d . . . . .
H12 H 0.2755 -0.0800 0.2905 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3285(4) 0.0837(4) 0.3335(4) 0.0249(10) Uani 1 1 d . . . . .
H13 H 0.2868 0.0970 0.3722 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4005(3) 0.1695(4) 0.3232(3) 0.0181(9) Uani 1 1 d . . . . .
C15 C 0.6920(6) 0.8461(5) 0.3292(5) 0.0548(19) Uani 1 1 d D . . . .
C16 C 0.6471(4) 0.7347(4) 0.3313(4) 0.0271(11) Uani 1 1 d . . . . .
C17 C 0.7348(16) 0.8377(12) 0.2438(14) 0.085(4) Uani 0.588(15) 1 d . U P A 1
H17A H 0.7798 0.8005 0.2429 0.128 Uiso 0.588(15) 1 calc GR . P A 1
H17B H 0.7772 0.9118 0.2549 0.128 Uiso 0.588(15) 1 calc GR . P A 1
H17C H 0.6740 0.7955 0.1802 0.128 Uiso 0.588(15) 1 calc GR . P A 1
C18 C 0.7627(19) 0.944(3) 0.4471(17) 0.066(5) Uani 0.5 1 d . U P A 2
H18A H 0.7138 0.9548 0.4809 0.099 Uiso 0.5 1 calc GR . P A 2
H18B H 0.8073 1.0127 0.4499 0.099 Uiso 0.5 1 calc GR . P A 2
H18C H 0.8087 0.9213 0.4798 0.099 Uiso 0.5 1 calc GR . P A 2
C19 C 0.596(2) 0.887(2) 0.345(3) 0.080(5) Uani 0.41(2) 1 d . U P A 1
H19A H 0.5286 0.8359 0.2873 0.120 Uiso 0.41(2) 1 calc GR . P A 1
H19B H 0.6194 0.9614 0.3524 0.120 Uiso 0.41(2) 1 calc GR . P A 1
H19C H 0.5842 0.8889 0.4047 0.120 Uiso 0.41(2) 1 calc GR . P A 1
C17A C 0.804(2) 0.8604(18) 0.308(2) 0.085(4) Uani 0.412(15) 1 d . U P A 2
H17D H 0.8409 0.8317 0.3417 0.128 Uiso 0.412(15) 1 calc GR . P A 2
H17E H 0.8508 0.9386 0.3329 0.128 Uiso 0.412(15) 1 calc GR . P A 2
H17F H 0.7862 0.8193 0.2365 0.128 Uiso 0.412(15) 1 calc GR . P A 2
C18A C 0.7863(17) 0.938(3) 0.4243(16) 0.066(5) Uani 0.5 1 d D U P A 1
H18D H 0.7670 0.9418 0.4814 0.099 Uiso 0.5 1 calc GR . P A 1
H18E H 0.8044 1.0084 0.4246 0.099 Uiso 0.5 1 calc GR . P A 1
H18F H 0.8483 0.9234 0.4280 0.099 Uiso 0.5 1 calc GR . P A 1
C19A C 0.6059(13) 0.8627(13) 0.2848(18) 0.080(5) Uani 0.59(2) 1 d . U P A 2
H19D H 0.5714 0.8098 0.2137 0.120 Uiso 0.59(2) 1 calc GR . P A 2
H19E H 0.6346 0.9378 0.2945 0.120 Uiso 0.59(2) 1 calc GR . P A 2
H19F H 0.5531 0.8519 0.3159 0.120 Uiso 0.59(2) 1 calc GR . P A 2
C20 C 0.7806(4) 0.3495(4) 0.1548(4) 0.0285(11) Uani 1 1 d . . . . .
C21 C 0.6910(4) 0.3670(4) 0.1925(3) 0.0208(10) Uani 1 1 d . . . . .
C22 C 0.7293(12) 0.2883(14) 0.0402(10) 0.059(3) Uani 0.546(12) 1 d . U P B 1
H22A H 0.6653 0.2193 0.0172 0.089 Uiso 0.546(12) 1 calc GR . P B 1
H22B H 0.7811 0.2720 0.0128 0.089 Uiso 0.546(12) 1 calc GR . P B 1
H22C H 0.7092 0.3348 0.0181 0.089 Uiso 0.546(12) 1 calc GR . P B 1
C23 C 0.8711(9) 0.4667(11) 0.1924(11) 0.058(2) Uani 0.527(10) 1 d . U P B 1
H23A H 0.8417 0.5066 0.1678 0.086 Uiso 0.527(10) 1 calc GR . P B 1
H23B H 0.9279 0.4608 0.1683 0.086 Uiso 0.527(10) 1 calc GR . P B 1
H23C H 0.9007 0.5066 0.2650 0.086 Uiso 0.527(10) 1 calc GR . P B 1
C24A C 0.7626(11) 0.2269(11) 0.1238(12) 0.053(2) Uani 0.558(11) 1 d . U P B 2
H24A H 0.7594 0.2130 0.1794 0.080 Uiso 0.558(11) 1 calc GR . P B 2
H24B H 0.8221 0.2180 0.1064 0.080 Uiso 0.558(11) 1 calc GR . P B 2
H24C H 0.6951 0.1744 0.0666 0.080 Uiso 0.558(11) 1 calc GR . P B 2
C22A C 0.7835(15) 0.3666(17) 0.0665(13) 0.059(3) Uani 0.454(12) 1 d . U P B 2
H22D H 0.7102 0.3326 0.0191 0.089 Uiso 0.454(12) 1 calc GR . P B 2
H22E H 0.8239 0.3325 0.0346 0.089 Uiso 0.454(12) 1 calc GR . P B 2
H22F H 0.8184 0.4456 0.0886 0.089 Uiso 0.454(12) 1 calc GR . P B 2
C23A C 0.8891(10) 0.4229(13) 0.2457(12) 0.058(2) Uani 0.473(10) 1 d . U P B 2
H23D H 0.9020 0.4997 0.2756 0.086 Uiso 0.473(10) 1 calc GR . P B 2
H23E H 0.9475 0.4174 0.2241 0.086 Uiso 0.473(10) 1 calc GR . P B 2
H23F H 0.8858 0.3977 0.2947 0.086 Uiso 0.473(10) 1 calc GR . P B 2
C24B C 0.8244(14) 0.2897(15) 0.1976(15) 0.053(2) Uani 0.442(11) 1 d . U P B 1
H24D H 0.8597 0.3356 0.2698 0.080 Uiso 0.442(11) 1 calc GR . P B 1
H24E H 0.8763 0.2749 0.1697 0.080 Uiso 0.442(11) 1 calc GR . P B 1
H24F H 0.7653 0.2199 0.1810 0.080 Uiso 0.442(11) 1 calc GR . P B 1
C25 C 0.7171(4) 0.2633(4) 0.5200(4) 0.0221(10) Uani 1 1 d . . . . .
C26 C 0.6419(4) 0.3155(4) 0.5019(3) 0.0184(9) Uani 1 1 d . . . . .
C27 C 0.7349(4) 0.2069(4) 0.4237(4) 0.0309(12) Uani 1 1 d . . . . .
H27A H 0.6671 0.1436 0.3729 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.7884 0.1819 0.4369 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.7604 0.2596 0.4001 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.8269(4) 0.3609(5) 0.6021(4) 0.0366(13) Uani 1 1 d . . . . .
H28A H 0.8576 0.4121 0.5784 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.8763 0.3319 0.6171 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.8156 0.3997 0.6622 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.6683(5) 0.1802(5) 0.5555(5) 0.0392(14) Uani 1 1 d . . . . .
H29A H 0.6602 0.2184 0.6177 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.7160 0.1480 0.5662 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.5980 0.1215 0.5051 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.3879(4) 0.4356(4) 0.0188(4) 0.0264(11) Uani 1 1 d . . . . .
C31 C 0.3041(5) 0.4274(5) -0.0602(4) 0.0408(14) Uani 1 1 d . . . . .
H31A H 0.2981 0.3761 -0.1253 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.3238 0.5002 -0.0548 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.2351 0.4006 -0.0528 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.0636(4) 0.2519(4) 0.4073(4) 0.0273(11) Uani 1 1 d . . . . .
C33 C 0.1730(3) 0.2724(4) 0.3935(4) 0.0209(10) Uani 1 1 d . . . . .
C34 C 0.0576(5) 0.2185(7) 0.4886(5) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.0577 0.1471 0.4670 0.089 Uiso 1 1 calc GR . . . .
H34B H -0.0085 0.2130 0.5001 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.1196 0.2742 0.5501 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.0598(5) 0.3638(5) 0.4392(6) 0.0552(18) Uani 1 1 d . . . . .
H35A H 0.1226 0.4218 0.4993 0.083 Uiso 1 1 calc GR . . . .
H35B H -0.0056 0.3575 0.4522 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.0601 0.3825 0.3859 0.083 Uiso 1 1 calc GR . . . .
C36 C -0.0307(4) 0.1616(5) 0.3076(5) 0.0454(15) Uani 1 1 d . . . . .
H36A H -0.0263 0.1841 0.2571 0.068 Uiso 1 1 calc GR . . . .
H36B H -0.0989 0.1514 0.3161 0.068 Uiso 1 1 calc GR . . . .
H36C H -0.0264 0.0921 0.2867 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.3637(4) 0.2269(4) 0.1279(3) 0.0201(9) Uani 1 1 d . . . . .
C38 C 0.0257(12) 0.7999(14) 0.1737(12) 0.074(4) Uani 0.5 1 d . U P . .
H38A H 0.0721 0.8456 0.1518 0.089 Uiso 0.5 1 calc R . P . .
H38B H -0.0496 0.7709 0.1309 0.089 Uiso 0.5 1 calc R . P . .
N1 N 0.2622(3) 0.4122(3) 0.2111(3) 0.0205(8) Uani 1 1 d . . . . .
N2 N 0.2754(3) 0.1874(3) 0.1489(3) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.4635(3) 0.1525(3) 0.2692(3) 0.0177(8) Uani 1 1 d . . . . .
N4 N 0.4542(3) 0.4451(3) 0.0810(3) 0.0246(9) Uani 1 1 d . . . . .
O1 O 0.6122(2) 0.4979(2) 0.3646(2) 0.0160(6) Uani 1 1 d . . . . .
H1 H 0.6818 0.5356 0.3963 0.019 Uiso 1 1 d R . . . .
O2 O 0.3988(2) 0.4627(2) 0.4333(2) 0.0154(6) Uani 1 1 d . . . . .
H2A H 0.3590 0.4918 0.4562 0.018 Uiso 1 1 d R . . . .
O3 O 0.4434(2) 0.5243(3) 0.2897(2) 0.0199(7) Uani 1 1 d . . . . .
O4 O 0.4429(2) 0.3216(3) 0.2022(2) 0.0250(7) Uani 1 1 d . . . . .
O5 O 0.4156(2) 0.2742(2) 0.3656(2) 0.0163(6) Uani 1 1 d . . . . .
O6 O 0.6221(3) 0.7380(3) 0.4052(2) 0.0236(7) Uani 1 1 d . . . . .
O7 O 0.6378(3) 0.6475(3) 0.2590(3) 0.0265(7) Uani 1 1 d . . . . .
O8 O 0.6528(2) 0.4252(3) 0.1703(2) 0.0224(7) Uani 1 1 d . . . . .
O9 O 0.6637(3) 0.3221(3) 0.2448(2) 0.0235(7) Uani 1 1 d . . . . .
O10 O 0.6605(2) 0.3671(3) 0.4517(2) 0.0200(7) Uani 1 1 d . . . . .
O11 O 0.5695(2) 0.3084(3) 0.5384(2) 0.0203(7) Uani 1 1 d . . . . .
O12 O 0.1775(3) 0.2719(3) 0.3125(2) 0.0275(7) Uani 1 1 d . . . . .
O13 O 0.2519(2) 0.2916(3) 0.4640(2) 0.0230(7) Uani 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
Y1 Y1 3.8751(8) 2_666 ?
Y1 Co1 3.4300(7) . ?
Y1 O1 2.302(3) . ?
Y1 O2 2.397(3) 2_666 ?
Y1 O2 2.337(3) . ?
Y1 O3 2.376(3) . ?
Y1 O5 2.364(3) 2_666 ?
Y1 O6 2.289(3) . ?
Y1 O11 2.371(3) 2_666 ?
Y1 O13 2.352(3) 2_666 ?
Co1 N4 2.102(4) . ?
Co1 O1 2.069(3) . ?
Co1 O3 2.099(3) . ?
Co1 O4 2.151(3) . ?
Co1 O7 2.065(3) . ?
Co1 O8 2.047(3) . ?
Co2 N3 2.154(4) . ?
Co2 O1 2.083(3) . ?
Co2 O4 2.105(3) . ?
Co2 O5 2.293(3) . ?
Co2 O9 1.995(3) . ?
Co2 O10 2.027(3) . ?
Co3 N1 2.172(4) . ?
Co3 N2 2.139(4) . ?
Co3 O2 2.051(3) . ?
Co3 O5 2.227(3) . ?
Co3 O12 1.997(3) . ?
Cl1 C1 1.730(5) . ?
Cl2 C6 1.744(5) . ?
Cl3 C10 1.734(5) . ?
Cl4 C38 1.674(17) . ?
Cl5 C38 1.673(18) . ?
C1 C2 1.376(7) . ?
C1 N1 1.340(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C5 N1 1.347(6) . ?
C5 O3 1.300(5) . ?
C6 C7 1.381(8) . ?
C6 N2 1.359(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(8) . ?
C9 H9 0.9300 . ?
C9 C37 1.419(7) . ?
C10 C11 1.367(7) . ?
C10 N3 1.334(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(6) . ?
C14 N3 1.349(6) . ?
C14 O5 1.321(5) . ?
C15 C16 1.536(7) . ?
C15 C17 1.534(15) . ?
C15 C18 1.63(2) . ?
C15 C19 1.68(3) . ?
C15 C17A 1.63(2) . ?
C15 C18A 1.490(17) . ?
C15 C19A 1.412(17) . ?
C16 O6 1.246(6) . ?
C16 O7 1.270(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20 C21 1.542(6) . ?
C20 C22 1.517(15) . ?
C20 C23 1.521(14) . ?
C20 C24A 1.565(12) . ?
C20 C22A 1.482(17) . ?
C20 C23A 1.527(15) . ?
C20 C24B 1.489(16) . ?
C21 O8 1.257(5) . ?
C21 O9 1.255(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25 C26 1.536(6) . ?
C25 C27 1.517(6) . ?
C25 C28 1.535(7) . ?
C25 C29 1.520(7) . ?
C26 O10 1.273(5) . ?
C26 O11 1.247(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.457(7) . ?
C30 N4 1.127(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.535(6) . ?
C32 C34 1.516(7) . ?
C32 C35 1.529(7) . ?
C32 C36 1.520(7) . ?
C33 O12 1.263(6) . ?
C33 O13 1.254(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N2 1.336(6) . ?
C37 O4 1.299(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O1 H1 0.8577 . ?
O2 Y1 2.397(3) 2_666 ?
O2 H2A 0.8598 . ?
O5 Y1 2.364(3) 2_666 ?
O11 Y1 2.370(3) 2_666 ?
O13 Y1 2.352(3) 2_666 ?

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
Co1 Y1 Y1 106.209(18) . 2_666 ?
O1 Y1 Y1 84.05(7) . 2_666 ?
O1 Y1 Co1 35.95(7) . . ?
O1 Y1 O2 91.10(10) . . ?
O1 Y1 O2 79.27(10) . 2_666 ?
O1 Y1 O3 68.79(10) . . ?
O1 Y1 O5 141.62(10) . 2_666 ?
O1 Y1 O11 144.64(11) . 2_666 ?
O1 Y1 O13 73.88(11) . 2_666 ?
O2 Y1 Y1 35.57(7) . 2_666 ?
O2 Y1 Y1 34.54(7) 2_666 2_666 ?
O2 Y1 Co1 113.64(7) 2_666 . ?
O2 Y1 Co1 92.96(7) . . ?
O2 Y1 O2 70.12(11) . 2_666 ?
O2 Y1 O3 72.60(10) . . ?
O2 Y1 O5 94.69(10) . 2_666 ?
O2 Y1 O11 80.31(10) . 2_666 ?
O2 Y1 O13 144.33(10) . 2_666 ?
O3 Y1 Y1 102.38(7) . 2_666 ?
O3 Y1 Co1 37.08(7) . . ?
O3 Y1 O2 129.64(10) . 2_666 ?
O5 Y1 Y1 79.11(7) 2_666 2_666 ?
O5 Y1 Co1 172.08(7) 2_666 . ?
O5 Y1 O2 67.35(9) 2_666 2_666 ?
O5 Y1 O3 148.57(10) 2_666 . ?
O5 Y1 O11 73.61(10) 2_666 2_666 ?
O6 Y1 Y1 173.53(8) . 2_666 ?
O6 Y1 Co1 67.43(8) . . ?
O6 Y1 O1 89.80(10) . . ?
O6 Y1 O2 143.04(11) . . ?
O6 Y1 O2 145.83(11) . 2_666 ?
O6 Y1 O3 73.38(11) . . ?
O6 Y1 O5 107.09(11) . 2_666 ?
O6 Y1 O11 77.83(11) . 2_666 ?
O6 Y1 O13 70.56(11) . 2_666 ?
O11 Y1 Y1 106.13(7) 2_666 2_666 ?
O11 Y1 Co1 109.79(8) 2_666 . ?
O11 Y1 O2 127.82(10) 2_666 2_666 ?
O11 Y1 O3 75.92(10) 2_666 . ?
O13 Y1 Y1 109.44(8) 2_666 2_666 ?
O13 Y1 Co1 92.95(8) 2_666 . ?
O13 Y1 O2 75.30(10) 2_666 2_666 ?
O13 Y1 O3 127.26(10) 2_666 . ?
O13 Y1 O5 79.62(10) 2_666 2_666 ?
O13 Y1 O11 129.82(11) 2_666 2_666 ?
N4 Co1 Y1 133.98(11) . . ?
N4 Co1 O4 91.20(14) . . ?
O1 Co1 Y1 40.77(8) . . ?
O1 Co1 N4 167.21(13) . . ?
O1 Co1 O3 78.71(11) . . ?
O1 Co1 O4 78.13(12) . . ?
O3 Co1 Y1 43.03(8) . . ?
O3 Co1 N4 92.57(13) . . ?
O3 Co1 O4 79.63(12) . . ?
O4 Co1 Y1 91.25(9) . . ?
O7 Co1 Y1 80.55(9) . . ?
O7 Co1 N4 90.06(15) . . ?
O7 Co1 O1 99.21(13) . . ?
O7 Co1 O3 90.09(12) . . ?
O7 Co1 O4 169.69(12) . . ?
O8 Co1 Y1 132.41(9) . . ?
O8 Co1 N4 93.30(14) . . ?
O8 Co1 O1 94.26(12) . . ?
O8 Co1 O3 170.66(12) . . ?
O8 Co1 O4 93.00(12) . . ?
O8 Co1 O7 97.15(12) . . ?
N3 Co2 O5 60.10(12) . . ?
O1 Co2 N3 163.89(12) . . ?
O1 Co2 O4 78.85(12) . . ?
O1 Co2 O5 104.94(10) . . ?
O4 Co2 N3 92.60(13) . . ?
O4 Co2 O5 83.06(11) . . ?
O9 Co2 N3 102.48(13) . . ?
O9 Co2 O1 91.99(12) . . ?
O9 Co2 O4 95.47(13) . . ?
O9 Co2 O5 162.31(12) . . ?
O9 Co2 O10 97.34(13) . . ?
O10 Co2 N3 95.74(13) . . ?
O10 Co2 O1 89.30(12) . . ?
O10 Co2 O4 162.82(13) . . ?
O10 Co2 O5 88.12(11) . . ?
N1 Co3 O5 163.23(12) . . ?
N2 Co3 N1 92.27(14) . . ?
N2 Co3 O5 87.79(12) . . ?
O2 Co3 N1 100.44(13) . . ?
O2 Co3 N2 161.30(13) . . ?
O2 Co3 O5 76.09(11) . . ?
O12 Co3 N1 95.38(14) . . ?
O12 Co3 N2 99.05(14) . . ?
O12 Co3 O2 93.40(12) . . ?
O12 Co3 O5 101.17(12) . . ?
C2 C1 Cl1 118.9(4) . . ?
N1 C1 Cl1 116.3(4) . . ?
N1 C1 C2 124.7(5) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.1(5) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.6(4) . . ?
O3 C5 C4 122.5(4) . . ?
O3 C5 N1 115.9(4) . . ?
C7 C6 Cl2 120.0(4) . . ?
N2 C6 Cl2 114.4(4) . . ?
N2 C6 C7 125.5(5) . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.6(5) . . ?
C8 C7 H7 121.7 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C37 117.7(5) . . ?
C37 C9 H9 121.1 . . ?
C11 C10 Cl3 119.9(4) . . ?
N3 C10 Cl3 116.0(3) . . ?
N3 C10 C11 124.1(4) . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.0(4) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.5(4) . . ?
C14 C13 H13 121.3 . . ?
N3 C14 C13 122.2(4) . . ?
O5 C14 C13 124.5(4) . . ?
O5 C14 N3 113.3(4) . . ?
C16 C15 C18 105.6(14) . . ?
C16 C15 C19 102.2(8) . . ?
C16 C15 C17A 105.8(8) . . ?
C17 C15 C16 112.5(7) . . ?
C17 C15 C19 124.2(14) . . ?
C17A C15 C18 90.8(14) . . ?
C18A C15 C16 112.0(16) . . ?
C18A C15 C17 105.6(13) . . ?
C18A C15 C19 99.7(16) . . ?
C19A C15 C16 110.8(8) . . ?
C19A C15 C18 111.3(17) . . ?
C19A C15 C17A 129.0(14) . . ?
O6 C16 C15 116.2(4) . . ?
O6 C16 O7 125.3(4) . . ?
O7 C16 C15 118.5(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C19A H19D 109.5 . . ?
C15 C19A H19E 109.5 . . ?
C15 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C24A 109.3(5) . . ?
C22 C20 C21 106.3(6) . . ?
C22 C20 C23 109.7(9) . . ?
C23 C20 C21 105.9(5) . . ?
C22A C20 C21 114.4(7) . . ?
C22A C20 C24A 107.5(9) . . ?
C22A C20 C23A 114.0(10) . . ?
C23A C20 C21 107.3(6) . . ?
C23A C20 C24A 103.7(9) . . ?
C24B C20 C21 110.6(6) . . ?
C24B C20 C22 114.3(10) . . ?
C24B C20 C23 109.7(9) . . ?
O8 C21 C20 118.3(4) . . ?
O9 C21 C20 116.1(4) . . ?
O9 C21 O8 125.6(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24A H24A 109.5 . . ?
C20 C24A H24B 109.5 . . ?
C20 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C24B H24D 109.5 . . ?
C20 C24B H24E 109.5 . . ?
C20 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C27 C25 C26 109.4(4) . . ?
C27 C25 C28 109.0(4) . . ?
C27 C25 C29 111.1(4) . . ?
C28 C25 C26 106.5(4) . . ?
C29 C25 C26 110.5(4) . . ?
C29 C25 C28 110.2(4) . . ?
O10 C26 C25 116.5(4) . . ?
O11 C26 C25 119.5(4) . . ?
O11 C26 O10 123.9(4) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 178.0(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 111.2(4) . . ?
C34 C32 C35 110.1(5) . . ?
C34 C32 C36 110.4(5) . . ?
C35 C32 C33 105.4(4) . . ?
C36 C32 C33 109.9(4) . . ?
C36 C32 C35 109.8(5) . . ?
O12 C33 C32 116.9(4) . . ?
O13 C33 C32 118.1(4) . . ?
O13 C33 O12 124.9(4) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C9 123.1(5) . . ?
O4 C37 C9 123.0(4) . . ?
O4 C37 N2 113.9(4) . . ?
Cl4 C38 H38A 108.3 . . ?
Cl4 C38 H38B 108.3 . . ?
Cl5 C38 Cl4 115.9(9) . . ?
Cl5 C38 H38A 108.3 . . ?
Cl5 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C1 N1 Co3 134.0(3) . . ?
C1 N1 C5 117.6(4) . . ?
C5 N1 Co3 108.2(3) . . ?
C6 N2 Co3 144.4(3) . . ?
C37 N2 Co3 100.3(3) . . ?
C37 N2 C6 115.1(4) . . ?
C10 N3 Co2 145.9(3) . . ?
C10 N3 C14 118.0(4) . . ?
C14 N3 Co2 95.7(3) . . ?
C30 N4 Co1 161.7(4) . . ?
Y1 O1 H1 100.8 . . ?
Co1 O1 Y1 103.28(11) . . ?
Co1 O1 Co2 96.94(12) . . ?
Co1 O1 H1 116.9 . . ?
Co2 O1 Y1 128.67(13) . . ?
Co2 O1 H1 111.1 . . ?
Y1 O2 Y1 109.88(11) . 2_666 ?
Y1 O2 H2A 104.4 . . ?
Y1 O2 H2A 105.7 2_666 . ?
Co3 O2 Y1 105.74(11) . 2_666 ?
Co3 O2 Y1 117.84(13) . . ?
Co3 O2 H2A 112.8 . . ?
Co1 O3 Y1 99.89(11) . . ?
C5 O3 Y1 135.4(3) . . ?
C5 O3 Co1 124.3(3) . . ?
Co2 O4 Co1 93.81(12) . . ?
C37 O4 Co1 137.4(3) . . ?
C37 O4 Co2 121.7(3) . . ?
Co2 O5 Y1 117.38(12) . 2_666 ?
Co3 O5 Y1 101.35(11) . 2_666 ?
Co3 O5 Co2 97.20(11) . . ?
C14 O5 Y1 125.4(3) . 2_666 ?
C14 O5 Co2 90.3(2) . . ?
C14 O5 Co3 121.9(3) . . ?
C16 O6 Y1 137.5(3) . . ?
C16 O7 Co1 127.2(3) . . ?
C21 O8 Co1 128.0(3) . . ?
C21 O9 Co2 131.0(3) . . ?
C26 O10 Co2 127.4(3) . . ?
C26 O11 Y1 130.5(3) . 2_666 ?
C33 O12 Co3 125.1(3) . . ?
C33 O13 Y1 141.8(3) . 2_666 ?

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
Cl1 C1 C2 C3 -176.6(4) . . . . ?
Cl1 C1 N1 Co3 -12.0(6) . . . . ?
Cl1 C1 N1 C5 174.1(3) . . . . ?
Cl2 C6 C7 C8 -177.0(5) . . . . ?
Cl2 C6 N2 Co3 -12.2(8) . . . . ?
Cl2 C6 N2 C37 173.6(3) . . . . ?
Cl3 C10 C11 C12 -178.6(4) . . . . ?
Cl3 C10 N3 Co2 -12.7(8) . . . . ?
Cl3 C10 N3 C14 176.2(3) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C1 N1 Co3 171.0(4) . . . . ?
C2 C1 N1 C5 -3.0(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 N1 -2.1(7) . . . . ?
C3 C4 C5 O3 175.4(4) . . . . ?
C4 C5 N1 Co3 -171.6(3) . . . . ?
C4 C5 N1 C1 3.8(6) . . . . ?
C4 C5 O3 Y1 86.4(5) . . . . ?
C4 C5 O3 Co1 -84.4(5) . . . . ?
C6 C7 C8 C9 1.2(10) . . . . ?
C7 C6 N2 Co3 169.6(4) . . . . ?
C7 C6 N2 C37 -4.6(7) . . . . ?
C7 C8 C9 C37 0.2(9) . . . . ?
C8 C9 C37 N2 -4.1(8) . . . . ?
C8 C9 C37 O4 174.2(5) . . . . ?
C9 C37 N2 Co3 -170.6(4) . . . . ?
C9 C37 N2 C6 6.0(6) . . . . ?
C9 C37 O4 Co1 49.7(6) . . . . ?
C9 C37 O4 Co2 -92.3(5) . . . . ?
C10 C11 C12 C13 1.2(8) . . . . ?
C11 C10 N3 Co2 167.5(4) . . . . ?
C11 C10 N3 C14 -3.5(7) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C12 C13 C14 N3 -1.4(7) . . . . ?
C12 C13 C14 O5 179.7(4) . . . . ?
C13 C14 N3 Co2 -171.4(4) . . . . ?
C13 C14 N3 C10 3.6(6) . . . . ?
C13 C14 O5 Y1 47.2(6) . . . 2_666 ?
C13 C14 O5 Co2 171.8(4) . . . . ?
C13 C14 O5 Co3 -89.5(5) . . . . ?
C15 C16 O6 Y1 -178.7(4) . . . . ?
C15 C16 O7 Co1 -165.4(4) . . . . ?
C17 C15 C16 O6 172.3(10) . . . . ?
C17 C15 C16 O7 -7.9(12) . . . . ?
C18 C15 C16 O6 34.7(13) . . . . ?
C18 C15 C16 O7 -145.5(11) . . . . ?
C19 C15 C16 O6 -52.3(13) . . . . ?
C19 C15 C16 O7 127.5(12) . . . . ?
C17A C15 C16 O6 130.2(11) . . . . ?
C17A C15 C16 O7 -50.0(12) . . . . ?
C18A C15 C16 O6 53.5(13) . . . . ?
C18A C15 C16 O7 -126.7(12) . . . . ?
C19A C15 C16 O6 -85.9(13) . . . . ?
C19A C15 C16 O7 93.9(13) . . . . ?
C20 C21 O8 Co1 -170.7(3) . . . . ?
C20 C21 O9 Co2 176.4(3) . . . . ?
C22 C20 C21 O8 -61.7(8) . . . . ?
C22 C20 C21 O9 119.4(8) . . . . ?
C23 C20 C21 O8 55.0(8) . . . . ?
C23 C20 C21 O9 -124.0(7) . . . . ?
C24A C20 C21 O8 -142.3(7) . . . . ?
C24A C20 C21 O9 38.7(8) . . . . ?
C22A C20 C21 O8 -21.7(11) . . . . ?
C22A C20 C21 O9 159.4(9) . . . . ?
C23A C20 C21 O8 105.8(8) . . . . ?
C23A C20 C21 O9 -73.2(8) . . . . ?
C24B C20 C21 O8 173.7(9) . . . . ?
C24B C20 C21 O9 -5.2(10) . . . . ?
C25 C26 O10 Co2 116.9(4) . . . . ?
C25 C26 O11 Y1 176.3(3) . . . 2_666 ?
C27 C25 C26 O10 -42.5(5) . . . . ?
C27 C25 C26 O11 139.4(4) . . . . ?
C28 C25 C26 O10 75.2(5) . . . . ?
C28 C25 C26 O11 -102.9(5) . . . . ?
C29 C25 C26 O10 -165.2(4) . . . . ?
C29 C25 C26 O11 16.8(6) . . . . ?
C32 C33 O12 Co3 164.9(3) . . . . ?
C32 C33 O13 Y1 -152.6(4) . . . 2_666 ?
C34 C32 C33 O12 162.2(5) . . . . ?
C34 C32 C33 O13 -19.9(7) . . . . ?
C35 C32 C33 O12 -78.6(6) . . . . ?
C35 C32 C33 O13 99.3(5) . . . . ?
C36 C32 C33 O12 39.7(6) . . . . ?
C36 C32 C33 O13 -142.4(5) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
N1 C5 O3 Y1 -95.9(5) . . . . ?
N1 C5 O3 Co1 93.3(4) . . . . ?
N2 C6 C7 C8 1.1(9) . . . . ?
N2 C37 O4 Co1 -131.9(4) . . . . ?
N2 C37 O4 Co2 86.1(4) . . . . ?
N3 C10 C11 C12 1.1(8) . . . . ?
N3 C14 O5 Y1 -131.7(3) . . . 2_666 ?
N3 C14 O5 Co2 -7.1(3) . . . . ?
N3 C14 O5 Co3 91.5(4) . . . . ?
O3 C5 N1 Co3 10.7(4) . . . . ?
O3 C5 N1 C1 -173.9(4) . . . . ?
O4 C37 N2 Co3 11.0(4) . . . . ?
O4 C37 N2 C6 -172.4(4) . . . . ?
O5 C14 N3 Co2 7.6(4) . . . . ?
O5 C14 N3 C10 -177.4(4) . . . . ?
O6 C16 O7 Co1 14.3(7) . . . . ?
O7 C16 O6 Y1 1.5(8) . . . . ?
O8 C21 O9 Co2 -2.5(7) . . . . ?
O9 C21 O8 Co1 8.2(7) . . . . ?
O10 C26 O11 Y1 -1.5(7) . . . 2_666 ?
O11 C26 O10 Co2 -65.2(6) . . . . ?
O12 C33 O13 Y1 25.1(8) . . . 2_666 ?
O13 C33 O12 Co3 -12.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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_p150407y
_database_code_depnum_ccdc_archive 'CCDC 1473416'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H100 Cl6 Co6 Dy2 N8 O26, 0.5(C Cl2)'
_chemical_formula_sum            'C74.50 H101 Cl7 Co6 Dy2 N8 O26'
_chemical_formula_weight         2451.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1CO1DY1
_chemical_oxdiff_usercomment     375
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1416(3)
_cell_length_b                   14.4081(4)
_cell_length_c                   15.5303(4)
_cell_angle_alpha                112.142(2)
_cell_angle_beta                 100.552(2)
_cell_angle_gamma                111.525(2)
_cell_volume                     2529.79(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10549
_cell_measurement_temperature    121.1(2)
_cell_measurement_theta_max      28.3600
_cell_measurement_theta_min      3.1040
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    2.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1225
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_temperature      121.1(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.6336
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   19.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   70.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497 -178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega  -70.00  -43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841 -178.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  -63.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841 -178.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  -19.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841   37.0000   60.0000 72
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0574536000
_diffrn_orient_matrix_UB_12      0.0234595000
_diffrn_orient_matrix_UB_13      0.0125816000
_diffrn_orient_matrix_UB_21      -0.0051705000
_diffrn_orient_matrix_UB_22      0.0096180000
_diffrn_orient_matrix_UB_23      -0.0417661000
_diffrn_orient_matrix_UB_31      0.0070224000
_diffrn_orient_matrix_UB_32      0.0549712000
_diffrn_orient_matrix_UB_33      0.0303575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7944
_reflns_number_total             8902
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+9.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-Cl5
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Fixed Sof: Cl4(0.25) C38(0.25) Cl5(0.25)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,
 H24F), C25A(H25D,H25E,H25F)
;
_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 0.43678(2) 0.37926(2) 0.53318(2) 0.01949(7) Uani 1 1 d . . . . .
Co1 Co 0.44366(5) 0.51327(5) 0.77277(5) 0.02238(14) Uani 1 1 d . . . . .
Co2 Co 0.44429(5) 0.67610(5) 0.68597(4) 0.02106(14) Uani 1 1 d . . . . .
Co3 Co 0.68519(5) 0.66504(5) 0.71136(5) 0.02736(16) Uani 1 1 d . . . . .
Cl1 Cl 0.93719(13) 0.72887(15) 0.88922(13) 0.0617(5) Uani 1 1 d . . . . .
Cl2 Cl 0.91873(15) 0.97406(16) 0.89133(16) 0.0725(5) Uani 1 1 d . . . . .
Cl3 Cl 0.48373(14) 0.97819(13) 0.85618(12) 0.0530(4) Uani 1 1 d . . . . .
C1 C 0.8254(5) 0.5962(5) 0.8435(4) 0.0374(13) Uani 1 1 d . . . . .
C2 C 0.8372(5) 0.5209(5) 0.8729(4) 0.0382(13) Uani 1 1 d . . . . .
H2 H 0.9048 0.5378 0.9136 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7440(5) 0.4189(5) 0.8391(4) 0.0390(13) Uani 1 1 d . . . . .
H3 H 0.7488 0.3649 0.8560 0.047 Uiso 1 1 calc R . . . .
C4 C 0.6446(5) 0.3967(5) 0.7808(4) 0.0347(12) Uani 1 1 d . . . . .
H4 H 0.5818 0.3284 0.7580 0.042 Uiso 1 1 calc R . . . .
C5 C 0.6403(4) 0.4799(4) 0.7565(3) 0.0259(10) Uani 1 1 d . . . . .
C6 C 0.8075(5) 0.9169(6) 0.9243(5) 0.0539(17) Uani 1 1 d . . . . .
C7 C 0.8021(6) 0.9799(6) 1.0142(5) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.8582 1.0531 1.0606 0.078 Uiso 1 1 calc R . . . .
C8 C 0.7113(6) 0.9299(7) 1.0315(5) 0.0623(19) Uani 1 1 d . . . . .
H8 H 0.7076 0.9678 1.0932 0.075 Uiso 1 1 calc R . . . .
C9 C 0.6282(6) 0.8298(5) 0.9640(5) 0.0550(17) Uani 1 1 d . . . . .
H9 H 0.5650 0.7979 0.9757 0.066 Uiso 1 1 calc R . . . .
C10 C 0.6389(4) 0.7722(4) 0.8721(4) 0.0300(11) Uani 1 1 d . . . . .
C11 C 0.5634(5) 0.9601(4) 0.7849(4) 0.0380(13) Uani 1 1 d . . . . .
C12 C 0.6374(6) 1.0512(5) 0.7827(5) 0.0568(18) Uani 1 1 d . . . . .
H12 H 0.6452 1.1238 0.8176 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7004(6) 1.0317(5) 0.7264(6) 0.0598(19) Uani 1 1 d . . . . .
H13 H 0.7507 1.0921 0.7226 0.072 Uiso 1 1 calc R . . . .
C14 C 0.6897(5) 0.9237(4) 0.6756(4) 0.0392(13) Uani 1 1 d . . . . .
H14 H 0.7326 0.9103 0.6387 0.047 Uiso 1 1 calc R . . . .
C15 C 0.6116(4) 0.8362(4) 0.6824(3) 0.0257(10) Uani 1 1 d . . . . .
C16 C 0.2554(7) 0.1402(5) 0.6504(5) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.3244(5) 0.2558(4) 0.6576(4) 0.0349(12) Uani 1 1 d . . . . .
C18 C 0.3306(9) 0.1248(7) 0.7184(7) 0.117(5) Uani 1 1 d . . . . .
H18A H 0.3931 0.1314 0.7001 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.2927 0.0508 0.7123 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.3544 0.1825 0.7863 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.2072(6) 0.0442(5) 0.5460(5) 0.0563(18) Uani 1 1 d . . . . .
H19A H 0.1631 0.0580 0.5026 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.1626 -0.0258 0.5441 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.2650 0.0386 0.5240 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.1545(8) 0.1406(6) 0.6797(7) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.1799 0.1930 0.7498 0.128 Uiso 1 1 calc GR . . . .
H20B H 0.1056 0.0653 0.6660 0.128 Uiso 1 1 calc GR . . . .
H20C H 0.1166 0.1639 0.6413 0.128 Uiso 1 1 calc GR . . . .
C21 C 0.2165(4) 0.6458(5) 0.8415(4) 0.0345(12) Uani 1 1 d . . . . .
C22 C 0.3081(4) 0.6317(4) 0.8063(3) 0.0253(10) Uani 1 1 d . . . . .
C23 C 0.2344(10) 0.7682(10) 0.8719(10) 0.058(3) Uani 0.660(9) 1 d . . P A 1
H23A H 0.3013 0.8222 0.9292 0.088 Uiso 0.660(9) 1 calc GR . P A 1
H23B H 0.1742 0.7750 0.8883 0.088 Uiso 0.660(9) 1 calc GR . P A 1
H23C H 0.2388 0.7832 0.8172 0.088 Uiso 0.660(9) 1 calc GR . P A 1
C24 C 0.1087(8) 0.5625(11) 0.7516(10) 0.073(4) Uani 0.660(9) 1 d . . P A 1
H24A H 0.1125 0.5786 0.6974 0.109 Uiso 0.660(9) 1 calc GR . P A 1
H24B H 0.0498 0.5707 0.7699 0.109 Uiso 0.660(9) 1 calc GR . P A 1
H24C H 0.0960 0.4859 0.7311 0.109 Uiso 0.660(9) 1 calc GR . P A 1
C25 C 0.2164(12) 0.6298(14) 0.9333(10) 0.073(4) Uani 0.660(9) 1 d . . P A 1
H25A H 0.1903 0.5506 0.9140 0.110 Uiso 0.660(9) 1 calc GR . P A 1
H25B H 0.1693 0.6548 0.9608 0.110 Uiso 0.660(9) 1 calc GR . P A 1
H25C H 0.2895 0.6739 0.9827 0.110 Uiso 0.660(9) 1 calc GR . P A 1
C26 C 0.9401(4) 0.7351(5) 0.5935(4) 0.0350(12) Uani 1 1 d . . . . .
C27 C 0.8326(4) 0.7230(4) 0.6085(4) 0.0287(11) Uani 1 1 d . . . . .
C28 C 0.9373(5) 0.6201(5) 0.5673(6) 0.0561(18) Uani 1 1 d . . . . .
H28A H 0.9342 0.6048 0.6221 0.084 Uiso 1 1 calc GR . . . .
H28B H 1.0022 0.6227 0.5551 0.084 Uiso 1 1 calc GR . . . .
H28C H 0.8739 0.5607 0.5083 0.084 Uiso 1 1 calc GR . . . .
C29 C 1.0361(5) 0.8283(5) 0.6907(5) 0.0510(16) Uani 1 1 d . . . . .
H29A H 1.0372 0.9000 0.7071 0.077 Uiso 1 1 calc GR . . . .
H29B H 1.1032 0.8331 0.6827 0.077 Uiso 1 1 calc GR . . . .
H29C H 1.0286 0.8105 0.7435 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.9493(5) 0.7622(6) 0.5091(5) 0.0515(16) Uani 1 1 d . . . . .
H30A H 0.8855 0.7057 0.4494 0.077 Uiso 1 1 calc GR . . . .
H30B H 1.0134 0.7621 0.4969 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.9549 0.8361 0.5274 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.3037(4) 0.7555(4) 0.4891(4) 0.0307(11) Uani 1 1 d . . . . .
C32 C 0.3715(4) 0.6964(4) 0.5041(3) 0.0232(10) Uani 1 1 d . . . . .
C33 C 0.3630(6) 0.8459(6) 0.4616(6) 0.063(2) Uani 1 1 d . . . . .
H33A H 0.4315 0.9038 0.5158 0.094 Uiso 1 1 calc GR . . . .
H33B H 0.3184 0.8797 0.4494 0.094 Uiso 1 1 calc GR . . . .
H33C H 0.3764 0.8110 0.4023 0.094 Uiso 1 1 calc GR . . . .
C34 C 0.1942(5) 0.6617(6) 0.4026(5) 0.0573(18) Uani 1 1 d . . . . .
H34A H 0.2080 0.6223 0.3451 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.1515 0.6956 0.3862 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.1547 0.6086 0.4226 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.2809(5) 0.8071(6) 0.5832(4) 0.0468(15) Uani 1 1 d . . . . .
H35A H 0.2487 0.7496 0.6015 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.2313 0.8356 0.5704 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.3483 0.8686 0.6369 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.6062(5) 0.5624(5) 0.9760(4) 0.0366(13) Uani 1 1 d . . . . .
C37 C 0.6922(5) 0.5785(6) 1.0586(5) 0.0548(18) Uani 1 1 d . . . . .
H37A H 0.6799 0.5055 1.0517 0.082 Uiso 1 1 calc GR . . . .
H37B H 0.6900 0.6234 1.1215 0.082 Uiso 1 1 calc GR . . . .
H37C H 0.7626 0.6172 1.0565 0.082 Uiso 1 1 calc GR . . . .
N1 N 0.7311(3) 0.5774(4) 0.7847(3) 0.0291(9) Uani 1 1 d . . . . .
N2 N 0.7275(3) 0.8081(4) 0.8506(3) 0.0329(10) Uani 1 1 d . . . . .
N3 N 0.5472(3) 0.8537(3) 0.7344(3) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.5382(4) 0.5482(4) 0.9136(3) 0.0318(10) Uani 1 1 d . . . . .
O1 O 0.3850(3) 0.5021(2) 0.6345(2) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.3153 0.4668 0.6036 0.026 Uiso 1 1 d R . . . .
O2 O 0.5999(3) 0.5345(2) 0.5657(2) 0.0213(7) Uani 1 1 d . . . . .
H2A H 0.6378 0.5026 0.5436 0.026 Uiso 1 1 d R . . . .
O3 O 0.5482(3) 0.4685(3) 0.7065(2) 0.0298(8) Uani 1 1 d . . . . .
O4 O 0.5570(3) 0.6779(3) 0.7977(3) 0.0362(9) Uani 1 1 d . . . . .
O5 O 0.5912(3) 0.7290(3) 0.6384(2) 0.0225(7) Uani 1 1 d . . . . .
O6 O 0.3602(3) 0.2534(3) 0.5892(3) 0.0317(8) Uani 1 1 d . . . . .
O7 O 0.3435(3) 0.3459(3) 0.7332(3) 0.0336(8) Uani 1 1 d . . . . .
O8 O 0.3447(3) 0.5723(3) 0.8286(2) 0.0277(7) Uani 1 1 d . . . . .
O9 O 0.3379(3) 0.6786(3) 0.7553(2) 0.0286(8) Uani 1 1 d . . . . .
O10 O 0.8247(3) 0.7226(3) 0.6881(3) 0.0363(9) Uani 1 1 d . . . . .
O11 O 0.7569(3) 0.7093(3) 0.5397(3) 0.0289(8) Uani 1 1 d . . . . .
O12 O 0.3477(3) 0.6411(3) 0.5513(2) 0.0238(7) Uani 1 1 d . . . . .
O13 O 0.4439(3) 0.7021(3) 0.4674(2) 0.0273(7) Uani 1 1 d . . . . .
C23A C 0.180(2) 0.711(2) 0.803(2) 0.058(3) Uani 0.340(9) 1 d . . P A 2
H23D H 0.2424 0.7819 0.8220 0.088 Uiso 0.340(9) 1 calc GR . P A 2
H23E H 0.1283 0.7254 0.8295 0.088 Uiso 0.340(9) 1 calc GR . P A 2
H23F H 0.1467 0.6674 0.7308 0.088 Uiso 0.340(9) 1 calc GR . P A 2
C24A C 0.1253(17) 0.527(2) 0.801(2) 0.073(4) Uani 0.340(9) 1 d . . P A 2
H24D H 0.1069 0.4834 0.7306 0.109 Uiso 0.340(9) 1 calc GR . P A 2
H24E H 0.0622 0.5301 0.8132 0.109 Uiso 0.340(9) 1 calc GR . P A 2
H24F H 0.1489 0.4902 0.8346 0.109 Uiso 0.340(9) 1 calc GR . P A 2
C25A C 0.266(2) 0.707(3) 0.952(2) 0.073(4) Uani 0.340(9) 1 d . . P A 2
H25D H 0.2960 0.6664 0.9739 0.110 Uiso 0.340(9) 1 calc GR . P A 2
H25E H 0.2112 0.7122 0.9786 0.110 Uiso 0.340(9) 1 calc GR . P A 2
H25F H 0.3235 0.7824 0.9744 0.110 Uiso 0.340(9) 1 calc GR . P A 2
Cl4 Cl 0.9477(8) 0.3205(9) 0.8656(8) 0.108(4) Uani 0.25 1 d . U P . .
C38 C 0.991(3) 0.225(3) 0.8578(19) 0.073(9) Uani 0.25 1 d D U P . .
Cl5 Cl 0.9733(16) 0.147(2) 0.7379(19) 0.240(10) Uani 0.25 1 d D U P . .


_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 Dy1 3.8957(4) 2_666 ?
Dy1 Co1 3.4492(7) . ?
Dy1 O1 2.328(3) . ?
Dy1 O2 2.407(3) 2_666 ?
Dy1 O2 2.349(3) . ?
Dy1 O3 2.395(3) . ?
Dy1 O5 2.391(3) 2_666 ?
Dy1 O6 2.305(3) . ?
Dy1 O11 2.372(3) 2_666 ?
Dy1 O13 2.381(3) 2_666 ?
Co1 N4 2.104(4) . ?
Co1 O1 2.077(3) . ?
Co1 O3 2.101(3) . ?
Co1 O4 2.154(3) . ?
Co1 O7 2.063(3) . ?
Co1 O8 2.048(3) . ?
Co2 N3 2.156(4) . ?
Co2 O1 2.080(3) . ?
Co2 O4 2.115(3) . ?
Co2 O5 2.296(3) . ?
Co2 O9 2.007(3) . ?
Co2 O12 2.037(3) . ?
Co3 N1 2.174(4) . ?
Co3 N2 2.132(5) . ?
Co3 O2 2.058(3) . ?
Co3 O5 2.244(3) . ?
Co3 O10 1.999(4) . ?
Cl1 C1 1.734(6) . ?
Cl2 C6 1.754(7) . ?
Cl3 C11 1.737(6) . ?
C1 C2 1.374(8) . ?
C1 N1 1.338(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(7) . ?
C5 N1 1.349(6) . ?
C5 O3 1.304(6) . ?
C6 C7 1.384(9) . ?
C6 N2 1.385(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.353(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.314(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(8) . ?
C10 N2 1.325(7) . ?
C10 O4 1.302(6) . ?
C11 C12 1.364(8) . ?
C11 N3 1.337(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(7) . ?
C15 N3 1.352(6) . ?
C15 O5 1.320(5) . ?
C16 C17 1.538(7) . ?
C16 C18 1.493(11) . ?
C16 C19 1.490(9) . ?
C16 C20 1.577(10) . ?
C17 O6 1.251(6) . ?
C17 O7 1.271(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.545(7) . ?
C21 C23 1.548(12) . ?
C21 C24 1.525(12) . ?
C21 C25 1.528(12) . ?
C21 C23A 1.47(2) . ?
C21 C24A 1.51(3) . ?
C21 C25A 1.47(3) . ?
C22 O8 1.267(6) . ?
C22 O9 1.255(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.536(7) . ?
C26 C28 1.534(8) . ?
C26 C29 1.519(8) . ?
C26 C30 1.517(8) . ?
C27 O10 1.264(6) . ?
C27 O11 1.261(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.538(6) . ?
C31 C33 1.527(8) . ?
C31 C34 1.537(8) . ?
C31 C35 1.524(7) . ?
C32 O12 1.273(5) . ?
C32 O13 1.252(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.475(8) . ?
C36 N4 1.128(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1 H1 0.8575 . ?
O2 Dy1 2.407(3) 2_666 ?
O2 H2A 0.8632 . ?
O5 Dy1 2.391(3) 2_666 ?
O11 Dy1 2.372(3) 2_666 ?
O13 Dy1 2.380(3) 2_666 ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
Cl4 C38 1.68(4) . ?
C38 Cl5 1.685(18) . ?

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
Co1 Dy1 Dy1 105.820(13) . 2_666 ?
O1 Dy1 Dy1 83.85(7) . 2_666 ?
O1 Dy1 Co1 35.94(7) . . ?
O1 Dy1 O2 90.98(11) . . ?
O1 Dy1 O2 79.04(10) . 2_666 ?
O1 Dy1 O3 68.65(11) . . ?
O1 Dy1 O5 141.68(10) . 2_666 ?
O1 Dy1 O11 73.66(11) . 2_666 ?
O1 Dy1 O13 144.64(11) . 2_666 ?
O2 Dy1 Dy1 35.48(7) . 2_666 ?
O2 Dy1 Dy1 34.50(7) 2_666 2_666 ?
O2 Dy1 Co1 92.67(8) . . ?
O2 Dy1 Co1 113.32(7) 2_666 . ?
O2 Dy1 O2 69.99(12) . 2_666 ?
O2 Dy1 O3 72.48(11) . . ?
O2 Dy1 O5 94.07(10) . 2_666 ?
O2 Dy1 O11 143.69(11) . 2_666 ?
O2 Dy1 O13 80.20(11) . 2_666 ?
O3 Dy1 Dy1 102.08(9) . 2_666 ?
O3 Dy1 Co1 36.87(8) . . ?
O3 Dy1 O2 129.24(11) . 2_666 ?
O5 Dy1 Dy1 78.71(7) 2_666 2_666 ?
O5 Dy1 Co1 172.95(8) 2_666 . ?
O5 Dy1 O2 67.28(10) 2_666 2_666 ?
O5 Dy1 O3 148.39(11) 2_666 . ?
O6 Dy1 Dy1 172.66(9) . 2_666 ?
O6 Dy1 Co1 67.09(9) . . ?
O6 Dy1 O1 89.03(11) . . ?
O6 Dy1 O2 145.28(12) . 2_666 ?
O6 Dy1 O2 143.41(12) . . ?
O6 Dy1 O3 73.52(13) . . ?
O6 Dy1 O5 108.17(11) . 2_666 ?
O6 Dy1 O11 70.55(12) . 2_666 ?
O6 Dy1 O13 78.88(12) . 2_666 ?
O11 Dy1 Dy1 108.90(8) 2_666 2_666 ?
O11 Dy1 Co1 93.19(8) 2_666 . ?
O11 Dy1 O2 74.81(11) 2_666 2_666 ?
O11 Dy1 O3 127.46(12) 2_666 . ?
O11 Dy1 O5 80.13(11) 2_666 2_666 ?
O11 Dy1 O13 130.47(12) 2_666 2_666 ?
O13 Dy1 Dy1 106.03(8) 2_666 2_666 ?
O13 Dy1 Co1 109.81(8) 2_666 . ?
O13 Dy1 O2 127.81(11) 2_666 2_666 ?
O13 Dy1 O3 76.05(11) 2_666 . ?
O13 Dy1 O5 73.48(11) 2_666 2_666 ?
N4 Co1 Dy1 133.84(12) . . ?
N4 Co1 O4 90.52(15) . . ?
O1 Co1 Dy1 41.13(8) . . ?
O1 Co1 N4 166.81(15) . . ?
O1 Co1 O3 79.20(12) . . ?
O1 Co1 O4 78.30(13) . . ?
O3 Co1 Dy1 43.14(9) . . ?
O3 Co1 N4 92.18(15) . . ?
O3 Co1 O4 80.53(15) . . ?
O4 Co1 Dy1 91.92(11) . . ?
O7 Co1 Dy1 80.38(10) . . ?
O7 Co1 N4 92.45(16) . . ?
O7 Co1 O1 97.69(13) . . ?
O7 Co1 O3 91.54(14) . . ?
O7 Co1 O4 171.64(15) . . ?
O8 Co1 Dy1 132.88(10) . . ?
O8 Co1 N4 92.96(15) . . ?
O8 Co1 O1 94.57(13) . . ?
O8 Co1 O3 171.72(13) . . ?
O8 Co1 O4 92.93(14) . . ?
O8 Co1 O7 94.72(14) . . ?
N3 Co2 O5 60.08(13) . . ?
O1 Co2 N3 163.50(14) . . ?
O1 Co2 O4 79.11(13) . . ?
O1 Co2 O5 104.48(12) . . ?
O4 Co2 N3 92.25(14) . . ?
O4 Co2 O5 82.34(13) . . ?
O9 Co2 N3 103.68(15) . . ?
O9 Co2 O1 91.22(13) . . ?
O9 Co2 O4 95.48(14) . . ?
O9 Co2 O5 163.34(13) . . ?
O9 Co2 O12 97.74(13) . . ?
O12 Co2 N3 95.16(14) . . ?
O12 Co2 O1 89.73(12) . . ?
O12 Co2 O4 162.87(14) . . ?
O12 Co2 O5 88.01(12) . . ?
N1 Co3 O5 163.40(14) . . ?
N2 Co3 N1 92.48(16) . . ?
N2 Co3 O5 87.18(14) . . ?
O2 Co3 N1 100.88(14) . . ?
O2 Co3 N2 161.01(15) . . ?
O2 Co3 O5 76.16(11) . . ?
O10 Co3 N1 94.75(16) . . ?
O10 Co3 N2 99.49(16) . . ?
O10 Co3 O2 92.85(14) . . ?
O10 Co3 O5 101.68(14) . . ?
C2 C1 Cl1 119.3(4) . . ?
N1 C1 Cl1 115.9(4) . . ?
N1 C1 C2 124.8(5) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.0(5) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(5) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.0(5) . . ?
O3 C5 C4 122.1(5) . . ?
O3 C5 N1 115.9(4) . . ?
C7 C6 Cl2 121.2(5) . . ?
C7 C6 N2 125.4(6) . . ?
N2 C6 Cl2 113.3(5) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 C6 116.9(6) . . ?
C8 C7 H7 121.6 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(7) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.2(7) . . ?
C10 C9 H9 121.4 . . ?
N2 C10 C9 125.7(5) . . ?
O4 C10 C9 121.2(5) . . ?
O4 C10 N2 113.0(5) . . ?
C12 C11 Cl3 120.3(4) . . ?
N3 C11 Cl3 116.1(4) . . ?
N3 C11 C12 123.6(5) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(5) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 116.9(6) . . ?
C15 C14 H14 121.5 . . ?
N3 C15 C14 122.4(4) . . ?
O5 C15 C14 124.3(5) . . ?
O5 C15 N3 113.3(4) . . ?
C17 C16 C20 109.3(5) . . ?
C18 C16 C17 106.3(6) . . ?
C18 C16 C20 113.4(7) . . ?
C19 C16 C17 112.0(5) . . ?
C19 C16 C18 110.6(6) . . ?
C19 C16 C20 105.4(7) . . ?
O6 C17 C16 116.8(5) . . ?
O6 C17 O7 125.1(5) . . ?
O7 C17 C16 118.1(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.4(5) . . ?
C24 C21 C22 107.0(6) . . ?
C24 C21 C23 107.9(8) . . ?
C24 C21 C25 113.2(9) . . ?
C25 C21 C22 112.5(5) . . ?
C25 C21 C23 106.8(8) . . ?
C23A C21 C22 109.7(9) . . ?
C23A C21 C24A 111.8(15) . . ?
C23A C21 C25A 111.9(14) . . ?
C24A C21 C22 106.0(10) . . ?
C25A C21 C22 105.2(10) . . ?
C25A C21 C24A 111.9(15) . . ?
O8 C22 C21 118.0(4) . . ?
O9 C22 C21 116.3(4) . . ?
O9 C22 O8 125.6(4) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 106.4(4) . . ?
C29 C26 C27 109.2(5) . . ?
C29 C26 C28 109.7(5) . . ?
C30 C26 C27 111.0(5) . . ?
C30 C26 C28 109.9(5) . . ?
C30 C26 C29 110.4(5) . . ?
O10 C27 C26 116.9(5) . . ?
O11 C27 C26 118.7(5) . . ?
O11 C27 O10 124.4(5) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.2(4) . . ?
C33 C31 C34 110.0(5) . . ?
C34 C31 C32 106.4(4) . . ?
C35 C31 C32 110.1(4) . . ?
C35 C31 C33 111.4(5) . . ?
C35 C31 C34 108.7(5) . . ?
O12 C32 C31 117.1(4) . . ?
O13 C32 C31 119.2(4) . . ?
O13 C32 O12 123.7(4) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 177.9(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 N1 Co3 134.8(4) . . ?
C1 N1 C5 117.3(4) . . ?
C5 N1 Co3 107.8(3) . . ?
C6 N2 Co3 145.8(4) . . ?
C10 N2 Co3 102.0(3) . . ?
C10 N2 C6 112.1(5) . . ?
C11 N3 Co2 145.7(4) . . ?
C11 N3 C15 118.3(4) . . ?
C15 N3 Co2 95.8(3) . . ?
C36 N4 Co1 161.9(4) . . ?
Dy1 O1 H1 101.9 . . ?
Co1 O1 Dy1 102.93(12) . . ?
Co1 O1 Co2 96.99(13) . . ?
Co1 O1 H1 117.3 . . ?
Co2 O1 Dy1 129.13(15) . . ?
Co2 O1 H1 109.5 . . ?
Dy1 O2 Dy1 110.01(12) . 2_666 ?
Dy1 O2 H2A 103.0 . . ?
Dy1 O2 H2A 107.9 2_666 . ?
Co3 O2 Dy1 117.30(14) . . ?
Co3 O2 Dy1 106.06(12) . 2_666 ?
Co3 O2 H2A 112.2 . . ?
Co1 O3 Dy1 99.99(13) . . ?
C5 O3 Dy1 135.7(3) . . ?
C5 O3 Co1 123.9(3) . . ?
Co2 O4 Co1 93.67(13) . . ?
C10 O4 Co1 137.5(3) . . ?
C10 O4 Co2 122.4(3) . . ?
Co2 O5 Dy1 117.67(13) . 2_666 ?
Co3 O5 Dy1 100.86(12) . 2_666 ?
Co3 O5 Co2 98.00(12) . . ?
C15 O5 Dy1 125.1(3) . 2_666 ?
C15 O5 Co2 90.4(3) . . ?
C15 O5 Co3 122.0(3) . . ?
C17 O6 Dy1 136.5(3) . . ?
C17 O7 Co1 128.2(3) . . ?
C22 O8 Co1 127.5(3) . . ?
C22 O9 Co2 131.2(3) . . ?
C27 O10 Co3 125.7(3) . . ?
C27 O11 Dy1 141.4(3) . 2_666 ?
C32 O12 Co2 127.2(3) . . ?
C32 O13 Dy1 130.9(3) . 2_666 ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C25A H25D 109.5 . . ?
C21 C25A H25E 109.5 . . ?
C21 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Cl4 C38 Cl5 109(2) . . ?

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
Cl1 C1 C2 C3 176.3(4) . . . . ?
Cl1 C1 N1 Co3 11.2(7) . . . . ?
Cl1 C1 N1 C5 -173.3(4) . . . . ?
Cl2 C6 C7 C8 177.8(6) . . . . ?
Cl2 C6 N2 Co3 9.3(10) . . . . ?
Cl2 C6 N2 C10 -172.6(4) . . . . ?
Cl3 C11 C12 C13 178.4(6) . . . . ?
Cl3 C11 N3 Co2 11.1(9) . . . . ?
Cl3 C11 N3 C15 -176.3(4) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C2 C1 N1 Co3 -172.0(4) . . . . ?
C2 C1 N1 C5 3.4(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 N1 3.1(8) . . . . ?
C3 C4 C5 O3 -175.9(5) . . . . ?
C4 C5 N1 Co3 171.9(4) . . . . ?
C4 C5 N1 C1 -4.8(7) . . . . ?
C4 C5 O3 Dy1 -85.8(6) . . . . ?
C4 C5 O3 Co1 84.5(5) . . . . ?
C6 C7 C8 C9 -4.7(12) . . . . ?
C7 C6 N2 Co3 -173.4(6) . . . . ?
C7 C6 N2 C10 4.7(9) . . . . ?
C7 C8 C9 C10 2.8(11) . . . . ?
C8 C9 C10 N2 3.6(9) . . . . ?
C8 C9 C10 O4 -173.5(6) . . . . ?
C9 C10 N2 Co3 172.0(5) . . . . ?
C9 C10 N2 C6 -6.9(8) . . . . ?
C9 C10 O4 Co1 -53.4(7) . . . . ?
C9 C10 O4 Co2 90.2(5) . . . . ?
C11 C12 C13 C14 -1.0(11) . . . . ?
C12 C11 N3 Co2 -169.0(5) . . . . ?
C12 C11 N3 C15 3.6(8) . . . . ?
C12 C13 C14 C15 1.2(10) . . . . ?
C13 C14 C15 N3 1.0(8) . . . . ?
C13 C14 C15 O5 179.8(5) . . . . ?
C14 C15 N3 Co2 172.5(4) . . . . ?
C14 C15 N3 C11 -3.3(7) . . . . ?
C14 C15 O5 Dy1 -47.9(6) . . . 2_666 ?
C14 C15 O5 Co2 -172.9(5) . . . . ?
C14 C15 O5 Co3 87.4(5) . . . . ?
C16 C17 O6 Dy1 165.8(4) . . . . ?
C16 C17 O7 Co1 173.8(4) . . . . ?
C18 C16 C17 O6 98.9(7) . . . . ?
C18 C16 C17 O7 -79.0(8) . . . . ?
C19 C16 C17 O6 -22.0(9) . . . . ?
C19 C16 C17 O7 160.1(6) . . . . ?
C20 C16 C17 O6 -138.4(6) . . . . ?
C20 C16 C17 O7 43.7(8) . . . . ?
C21 C22 O8 Co1 167.8(3) . . . . ?
C21 C22 O9 Co2 -175.3(3) . . . . ?
C23 C21 C22 O8 142.9(7) . . . . ?
C23 C21 C22 O9 -38.8(8) . . . . ?
C24 C21 C22 O8 -100.4(8) . . . . ?
C24 C21 C22 O9 77.8(8) . . . . ?
C25 C21 C22 O8 24.4(9) . . . . ?
C25 C21 C22 O9 -157.3(8) . . . . ?
C26 C27 O10 Co3 -161.4(3) . . . . ?
C26 C27 O11 Dy1 149.0(4) . . . 2_666 ?
C28 C26 C27 O10 73.8(6) . . . . ?
C28 C26 C27 O11 -103.2(6) . . . . ?
C29 C26 C27 O10 -44.6(6) . . . . ?
C29 C26 C27 O11 138.5(5) . . . . ?
C30 C26 C27 O10 -166.6(5) . . . . ?
C30 C26 C27 O11 16.4(7) . . . . ?
C31 C32 O12 Co2 -115.5(4) . . . . ?
C31 C32 O13 Dy1 -177.9(3) . . . 2_666 ?
C33 C31 C32 O12 162.5(5) . . . . ?
C33 C31 C32 O13 -19.5(7) . . . . ?
C34 C31 C32 O12 -78.3(6) . . . . ?
C34 C31 C32 O13 99.7(5) . . . . ?
C35 C31 C32 O12 39.3(6) . . . . ?
C35 C31 C32 O13 -142.8(5) . . . . ?
N1 C1 C2 C3 -0.4(8) . . . . ?
N1 C5 O3 Dy1 95.2(5) . . . . ?
N1 C5 O3 Co1 -94.5(4) . . . . ?
N2 C6 C7 C8 0.7(12) . . . . ?
N2 C10 O4 Co1 129.1(4) . . . . ?
N2 C10 O4 Co2 -87.2(5) . . . . ?
N3 C11 C12 C13 -1.4(11) . . . . ?
N3 C15 O5 Dy1 130.9(3) . . . 2_666 ?
N3 C15 O5 Co2 6.0(4) . . . . ?
N3 C15 O5 Co3 -93.7(4) . . . . ?
O3 C5 N1 Co3 -9.1(5) . . . . ?
O3 C5 N1 C1 174.3(4) . . . . ?
O4 C10 N2 Co3 -10.7(5) . . . . ?
O4 C10 N2 C6 170.4(5) . . . . ?
O5 C15 N3 Co2 -6.4(4) . . . . ?
O5 C15 N3 C11 177.8(4) . . . . ?
O6 C17 O7 Co1 -3.9(8) . . . . ?
O7 C17 O6 Dy1 -16.4(9) . . . . ?
O8 C22 O9 Co2 2.7(7) . . . . ?
O9 C22 O8 Co1 -10.2(7) . . . . ?
O10 C27 O11 Dy1 -27.7(8) . . . 2_666 ?
O11 C27 O10 Co3 15.3(7) . . . . ?
O12 C32 O13 Dy1 -0.1(7) . . . 2_666 ?
O13 C32 O12 Co2 66.7(6) . . . . ?
C23A C21 C22 O8 -176.2(12) . . . . ?
C23A C21 C22 O9 2.0(13) . . . . ?
C24A C21 C22 O8 -55.3(13) . . . . ?
C24A C21 C22 O9 122.9(13) . . . . ?
C25A C21 C22 O8 63.3(13) . . . . ?
C25A C21 C22 O9 -118.5(12) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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_p150407j
_database_code_depnum_ccdc_archive 'CCDC 1508887'
_audit_update_record             
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H100 Cl6 Co6 Gd2 N8 O26, C H2 Cl2'
_chemical_formula_sum            'C75 H102 Cl8 Co6 Gd2 N8 O26'
_chemical_formula_weight         2483.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1MN1
_chemical_oxdiff_usercomment     ZXQ
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'
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'
Cl Cl 0.1484 0.1585 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1100(6)
_cell_length_b                   14.4733(7)
_cell_length_c                   15.5524(7)
_cell_angle_alpha                112.443(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                110.312(4)
_cell_volume                     2547.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10361
_cell_measurement_temperature    122.2(3)
_cell_measurement_theta_max      28.7130
_cell_measurement_theta_min      3.3340
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.878
_diffrn_ambient_temperature      122.2(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.6178
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   77.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   57.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -19.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497 -178.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5841    0.0000   60.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0122056000
_diffrn_orient_matrix_UB_12      0.0576215000
_diffrn_orient_matrix_UB_13      0.0252523000
_diffrn_orient_matrix_UB_21      -0.0566100000
_diffrn_orient_matrix_UB_22      -0.0161782000
_diffrn_orient_matrix_UB_23      -0.0142484000
_diffrn_orient_matrix_UB_31      0.0012485000
_diffrn_orient_matrix_UB_32      -0.0027488000
_diffrn_orient_matrix_UB_33      0.0447510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7961
_reflns_number_total             8978
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.061
_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)+(0.0400P)²+8.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C16 = C18-C16 = C19-C16 = C19A-C16 = C20-C16 = C20A-C16
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C24 \\sim C38 \\sim Cl5 \\sim C18A \\sim C16:
within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C20A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(5)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(5)
 Fixed Sof: Cl4(0.5) Cl5(0.5) C38(0.5) H38A(0.5) H38B(0.5) C23A(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C23(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
5.a Riding coordinates:
 O1(H1), O2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C23A(H23A,H23B,H23C),
 C23(H23D,H23E,H23F)
;
_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
Gd1 Gd 0.44211(2) 0.38064(2) 0.03524(2) 0.01680(8) Uani 1 1 d . . . . .
Co1 Co 0.44858(5) 0.51746(6) 0.27536(5) 0.01889(15) Uani 1 1 d . . . . .
Co2 Co 0.44209(5) 0.67445(5) 0.18515(4) 0.01795(15) Uani 1 1 d . . . . .
Co3 Co 0.68679(6) 0.66962(6) 0.21201(5) 0.02337(17) Uani 1 1 d . . . . .
Cl1 Cl 0.94172(13) 0.73868(15) 0.39037(12) 0.0526(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91345(15) 0.97459(16) 0.38986(14) 0.0585(5) Uani 1 1 d . . . . .
Cl3 Cl 0.47296(13) 0.97203(13) 0.35358(11) 0.0429(4) Uani 1 1 d . . . . .
Cl4 Cl 0.9499(4) 0.3132(4) 0.3528(4) 0.0894(16) Uani 0.5 1 d . . P . .
Cl5 Cl 0.9542(6) 0.1226(7) 0.2085(7) 0.164(3) Uani 0.5 1 d . U P . .
C1 C 0.8332(4) 0.6073(5) 0.3468(4) 0.0313(13) Uani 1 1 d . . . . .
C2 C 0.8506(5) 0.5345(6) 0.3767(4) 0.0362(14) Uani 1 1 d . . . . .
H2 H 0.9197 0.5525 0.4166 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7597(5) 0.4326(5) 0.3442(4) 0.0360(14) Uani 1 1 d . . . . .
H3 H 0.7672 0.3804 0.3621 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6594(5) 0.4093(5) 0.2859(4) 0.0290(12) Uani 1 1 d . . . . .
H4 H 0.5986 0.3413 0.2639 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6491(4) 0.4882(4) 0.2597(3) 0.0209(11) Uani 1 1 d . . . . .
C6 C 0.8041(5) 0.9177(6) 0.4229(5) 0.0476(17) Uani 1 1 d . . . . .
C7 C 0.8004(6) 0.9810(6) 0.5147(5) 0.058(2) Uani 1 1 d . . . . .
H7 H 0.8568 1.0527 0.5617 0.070 Uiso 1 1 calc R . . . .
C8 C 0.7107(6) 0.9326(7) 0.5316(5) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.7054 0.9719 0.5922 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6310(6) 0.8323(6) 0.4652(4) 0.0488(18) Uani 1 1 d . . . . .
H9 H 0.5707 0.7997 0.4792 0.059 Uiso 1 1 calc R . . . .
C10 C 0.6376(4) 0.7738(4) 0.3717(4) 0.0244(11) Uani 1 1 d . . . . .
C11 C 0.5512(5) 0.9547(5) 0.2808(4) 0.0305(13) Uani 1 1 d . . . . .
C12 C 0.6196(5) 1.0448(5) 0.2770(4) 0.0383(14) Uani 1 1 d . . . . .
H12 H 0.6246 1.1159 0.3112 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6821(5) 1.0257(5) 0.2194(5) 0.0422(15) Uani 1 1 d . . . . .
H13 H 0.7289 1.0845 0.2134 0.051 Uiso 1 1 calc R . . . .
C14 C 0.6747(5) 0.9194(5) 0.1711(4) 0.0308(13) Uani 1 1 d . . . . .
H14 H 0.7172 0.9061 0.1337 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6025(4) 0.8339(4) 0.1801(3) 0.0210(11) Uani 1 1 d . . . . .
C16 C 0.2939(6) 0.1527(6) 0.1705(5) 0.0594(17) Uani 1 1 d D U . . .
C17 C 0.3456(5) 0.2638(5) 0.1686(4) 0.0311(13) Uani 1 1 d . . . . .
C18 C 0.3943(13) 0.1264(16) 0.1908(17) 0.073(3) Uani 0.56(3) 1 d D U P A 1
H18A H 0.4224 0.1214 0.1386 0.110 Uiso 0.56(3) 1 calc GR . P A 1
H18B H 0.3703 0.0560 0.1914 0.110 Uiso 0.56(3) 1 calc GR . P A 1
H18C H 0.4507 0.1858 0.2546 0.110 Uiso 0.56(3) 1 calc GR . P A 1
C19 C 0.203(5) 0.058(4) 0.076(4) 0.067(4) Uani 0.31(9) 1 d D U P A 1
H19A H 0.1437 0.0751 0.0641 0.100 Uiso 0.31(9) 1 calc GR . P A 1
H19B H 0.1791 -0.0094 0.0822 0.100 Uiso 0.31(9) 1 calc GR . P A 1
H19C H 0.2276 0.0461 0.0214 0.100 Uiso 0.31(9) 1 calc GR . P A 1
C20 C 0.2622(15) 0.1644(13) 0.2617(11) 0.073(3) Uani 0.528(12) 1 d D U P A 1
H20A H 0.3253 0.2193 0.3225 0.109 Uiso 0.528(12) 1 calc GR . P A 1
H20B H 0.2348 0.0928 0.2601 0.109 Uiso 0.528(12) 1 calc GR . P A 1
H20C H 0.2068 0.1884 0.2596 0.109 Uiso 0.528(12) 1 calc GR . P A 1
C21 C 0.2197(5) 0.6490(5) 0.3420(4) 0.0313(13) Uani 1 1 d . . . . .
C22 C 0.3090(4) 0.6328(4) 0.3056(4) 0.0236(11) Uani 1 1 d . . . . .
C24 C 0.2723(13) 0.7136(15) 0.4584(10) 0.058(3) Uani 0.547(13) 1 d . U P B 1
H24A H 0.3067 0.6757 0.4809 0.087 Uiso 0.547(13) 1 calc GR . P B 1
H24B H 0.2170 0.7158 0.4853 0.087 Uiso 0.547(13) 1 calc GR . P B 1
H24C H 0.3260 0.7892 0.4812 0.087 Uiso 0.547(13) 1 calc GR . P B 1
C25 C 0.1304(10) 0.5314(12) 0.3070(12) 0.058(3) Uani 0.530(11) 1 d . . P B 1
H25A H 0.1065 0.4864 0.2355 0.088 Uiso 0.530(11) 1 calc GR . P B 1
H25B H 0.0698 0.5369 0.3237 0.088 Uiso 0.530(11) 1 calc GR . P B 1
H25C H 0.1584 0.4967 0.3396 0.088 Uiso 0.530(11) 1 calc GR . P B 1
C26 C 0.2851(4) 0.7392(5) -0.0179(4) 0.0249(11) Uani 1 1 d . . . . .
C27 C 0.3603(4) 0.6883(4) 0.0002(3) 0.0205(11) Uani 1 1 d . . . . .
C28 C 0.2658(5) 0.7946(5) 0.0783(4) 0.0374(14) Uani 1 1 d . . . . .
H28A H 0.2382 0.7402 0.0998 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.2138 0.8209 0.0653 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.3335 0.8572 0.1301 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.1762(5) 0.6408(6) -0.1003(5) 0.0481(17) Uani 1 1 d . . . . .
H29A H 0.1890 0.5989 -0.1576 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.1288 0.6697 -0.1195 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.1425 0.5921 -0.0753 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.3348(6) 0.8254(6) -0.0509(5) 0.0483(18) Uani 1 1 d . . . . .
H30A H 0.4054 0.8833 -0.0005 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.2881 0.8589 -0.0595 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.3421 0.7883 -0.1133 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.9380(4) 0.7480(5) 0.0952(4) 0.0323(13) Uani 1 1 d . . . . .
C32 C 0.8293(4) 0.7298(4) 0.1087(4) 0.0249(11) Uani 1 1 d . . . . .
C33 C 0.9452(5) 0.7796(7) 0.0131(5) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.8853 0.7211 -0.0489 0.088 Uiso 1 1 calc GR . . . .
H33B H 1.0128 0.7880 0.0048 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.9421 0.8495 0.0316 0.088 Uiso 1 1 calc GR . . . .
C34 C 1.0333(5) 0.8388(6) 0.1934(5) 0.0503(18) Uani 1 1 d . . . . .
H34A H 1.0333 0.9100 0.2115 0.075 Uiso 1 1 calc GR . . . .
H34B H 1.1005 0.8440 0.1856 0.075 Uiso 1 1 calc GR . . . .
H34C H 1.0264 0.8196 0.2454 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.9412(6) 0.6345(6) 0.0652(6) 0.0558(19) Uani 1 1 d . . . . .
H35A H 0.9434 0.6185 0.1198 0.084 Uiso 1 1 calc GR . . . .
H35B H 1.0050 0.6395 0.0502 0.084 Uiso 1 1 calc GR . . . .
H35C H 0.8771 0.5752 0.0070 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.6096(5) 0.5606(5) 0.4787(4) 0.0267(12) Uani 1 1 d . . . . .
C37 C 0.6913(5) 0.5664(6) 0.5564(4) 0.0420(16) Uani 1 1 d . . . . .
H37A H 0.6730 0.4917 0.5464 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.6933 0.6124 0.6212 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.7616 0.5989 0.5532 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.977(2) 0.204(2) 0.327(2) 0.133(6) Uani 0.5 1 d . U P . .
H38A H 1.0526 0.2327 0.3671 0.159 Uiso 0.5 1 calc R . P . .
H38B H 0.9330 0.1562 0.3494 0.159 Uiso 0.5 1 calc R . P . .
N1 N 0.7375(3) 0.5861(4) 0.2878(3) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.7250(3) 0.8106(4) 0.3504(3) 0.0266(10) Uani 1 1 d . . . . .
N3 N 0.5382(3) 0.8495(3) 0.2324(3) 0.0214(9) Uani 1 1 d . . . . .
N4 N 0.5445(4) 0.5536(4) 0.4172(3) 0.0265(10) Uani 1 1 d . . . . .
O1 O 0.3868(3) 0.5027(3) 0.1356(2) 0.0181(7) Uani 1 1 d . . . . .
H1 H 0.3166 0.4675 0.1070 0.022 Uiso 1 1 d R . . . .
O2 O 0.6032(3) 0.5382(3) 0.0680(2) 0.0185(7) Uani 1 1 d . . . . .
H2A H 0.6385 0.5035 0.0421 0.022 Uiso 1 1 d R . . . .
O3 O 0.5552(3) 0.4752(3) 0.2109(2) 0.0244(8) Uani 1 1 d . . . . .
O4 O 0.5572(3) 0.6795(3) 0.2985(3) 0.0314(9) Uani 1 1 d . . . . .
O5 O 0.5868(3) 0.7287(3) 0.1377(2) 0.0196(7) Uani 1 1 d . . . . .
O6 O 0.3732(3) 0.2592(3) 0.0966(3) 0.0267(8) Uani 1 1 d . . . . .
O7 O 0.3576(3) 0.3526(3) 0.2403(3) 0.0297(9) Uani 1 1 d . . . . .
O8 O 0.3475(3) 0.5747(3) 0.3284(2) 0.0243(8) Uani 1 1 d . . . . .
O9 O 0.3369(3) 0.6784(3) 0.2540(3) 0.0259(8) Uani 1 1 d . . . . .
O10 O 0.3430(3) 0.6356(3) 0.0494(2) 0.0213(7) Uani 1 1 d . . . . .
O11 O 0.4326(3) 0.6966(3) -0.0363(2) 0.0229(8) Uani 1 1 d . . . . .
O12 O 0.8242(3) 0.7291(3) 0.1883(2) 0.0311(9) Uani 1 1 d . . . . .
O13 O 0.7522(3) 0.7129(3) 0.0392(3) 0.0265(8) Uani 1 1 d . . . . .
C20A C 0.1853(14) 0.1440(15) 0.1911(15) 0.073(3) Uani 0.472(12) 1 d D . P A 2
H20D H 0.2043 0.2050 0.2562 0.109 Uiso 0.472(12) 1 calc GR . P A 2
H20E H 0.1477 0.0733 0.1891 0.109 Uiso 0.472(12) 1 calc GR . P A 2
H20F H 0.1387 0.1486 0.1405 0.109 Uiso 0.472(12) 1 calc GR . P A 2
C18A C 0.3706(19) 0.139(2) 0.232(2) 0.073(3) Uani 0.44(3) 1 d D U P A 2
H18D H 0.4269 0.1374 0.2066 0.110 Uiso 0.44(3) 1 calc GR . P A 2
H18E H 0.3342 0.0695 0.2326 0.110 Uiso 0.44(3) 1 calc GR . P A 2
H18F H 0.4026 0.2010 0.2998 0.110 Uiso 0.44(3) 1 calc GR . P A 2
C19A C 0.228(2) 0.0555(17) 0.0597(15) 0.067(4) Uani 0.69(9) 1 d D . P A 2
H19D H 0.1814 0.0753 0.0244 0.100 Uiso 0.69(9) 1 calc GR . P A 2
H19E H 0.1839 -0.0127 0.0590 0.100 Uiso 0.69(9) 1 calc GR . P A 2
H19F H 0.2774 0.0440 0.0276 0.100 Uiso 0.69(9) 1 calc GR . P A 2
C24A C 0.2152(16) 0.6313(18) 0.4295(12) 0.058(3) Uani 0.453(13) 1 d . . P B 2
H24D H 0.1890 0.5525 0.4088 0.087 Uiso 0.453(13) 1 calc GR . P B 2
H24E H 0.1667 0.6561 0.4549 0.087 Uiso 0.453(13) 1 calc GR . P B 2
H24F H 0.2870 0.6739 0.4813 0.087 Uiso 0.453(13) 1 calc GR . P B 2
C25A C 0.1117(11) 0.5738(15) 0.2511(13) 0.058(3) Uani 0.470(11) 1 d . . P B 2
H25D H 0.1198 0.5877 0.1967 0.088 Uiso 0.470(11) 1 calc GR . P B 2
H25E H 0.0558 0.5906 0.2686 0.088 Uiso 0.470(11) 1 calc GR . P B 2
H25F H 0.0916 0.4960 0.2307 0.088 Uiso 0.470(11) 1 calc GR . P B 2
C23A C 0.2397(15) 0.7716(14) 0.3759(14) 0.057(4) Uani 0.5 1 d . . P B 2
H23A H 0.3021 0.8221 0.4378 0.085 Uiso 0.5 1 calc GR . P B 2
H23B H 0.1766 0.7781 0.3856 0.085 Uiso 0.5 1 calc GR . P B 2
H23C H 0.2527 0.7909 0.3252 0.085 Uiso 0.5 1 calc GR . P B 2
C23 C 0.1760(15) 0.7083(18) 0.2993(16) 0.067(5) Uani 0.5 1 d . . P B 1
H23D H 0.2315 0.7845 0.3270 0.100 Uiso 0.5 1 calc GR . P B 1
H23E H 0.1139 0.7088 0.3156 0.100 Uiso 0.5 1 calc GR . P B 1
H23F H 0.1543 0.6698 0.2276 0.100 Uiso 0.5 1 calc GR . P B 1


_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 3.9350(5) 2_665 ?
Gd1 Co1 3.4598(7) . ?
Gd1 O1 2.344(3) . ?
Gd1 O2 2.434(3) 2_665 ?
Gd1 O2 2.385(3) . ?
Gd1 O3 2.409(3) . ?
Gd1 O5 2.404(3) 2_665 ?
Gd1 O6 2.324(3) . ?
Gd1 O11 2.398(3) 2_665 ?
Gd1 O13 2.382(3) 2_665 ?
Co1 N4 2.104(4) . ?
Co1 O1 2.075(3) . ?
Co1 O3 2.099(3) . ?
Co1 O4 2.150(4) . ?
Co1 O7 2.061(4) . ?
Co1 O8 2.041(3) . ?
Co2 N3 2.145(4) . ?
Co2 O1 2.083(3) . ?
Co2 O4 2.110(3) . ?
Co2 O5 2.290(3) . ?
Co2 O9 1.997(3) . ?
Co2 O10 2.030(3) . ?
Co3 N1 2.173(4) . ?
Co3 N2 2.124(5) . ?
Co3 O2 2.044(3) . ?
Co3 O5 2.238(3) . ?
Co3 O12 2.001(4) . ?
Cl1 C1 1.734(6) . ?
Cl2 C6 1.754(7) . ?
Cl3 C11 1.739(6) . ?
Cl4 C38 1.68(3) . ?
Cl5 C38 1.66(3) . ?
C1 C2 1.377(8) . ?
C1 N1 1.330(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(7) . ?
C5 N1 1.356(7) . ?
C5 O3 1.300(6) . ?
C6 C7 1.394(9) . ?
C6 N2 1.375(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.348(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.306(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(8) . ?
C10 N2 1.325(7) . ?
C10 O4 1.295(6) . ?
C11 C12 1.358(8) . ?
C11 N3 1.341(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(7) . ?
C15 N3 1.352(6) . ?
C15 O5 1.320(6) . ?
C16 C17 1.532(9) . ?
C16 C18 1.595(15) . ?
C16 C19 1.477(19) . ?
C16 C20 1.536(12) . ?
C16 C20A 1.600(14) . ?
C16 C18A 1.423(15) . ?
C16 C19A 1.558(15) . ?
C17 O6 1.242(6) . ?
C17 O7 1.267(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.533(7) . ?
C21 C24 1.549(14) . ?
C21 C25 1.522(15) . ?
C21 C24A 1.486(17) . ?
C21 C25A 1.528(16) . ?
C21 C23A 1.545(16) . ?
C21 C23 1.483(15) . ?
C22 O8 1.263(6) . ?
C22 O9 1.258(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.528(7) . ?
C26 C28 1.532(7) . ?
C26 C29 1.532(8) . ?
C26 C30 1.528(8) . ?
C27 O10 1.271(6) . ?
C27 O11 1.252(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.534(7) . ?
C31 C33 1.521(8) . ?
C31 C34 1.518(8) . ?
C31 C35 1.547(9) . ?
C32 O12 1.257(6) . ?
C32 O13 1.250(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.452(8) . ?
C36 N4 1.133(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O1 H1 0.8620 . ?
O2 Gd1 2.434(3) 2_665 ?
O2 H2A 0.8709 . ?
O5 Gd1 2.404(3) 2_665 ?
O11 Gd1 2.398(3) 2_665 ?
O13 Gd1 2.382(3) 2_665 ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 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
Co1 Gd1 Gd1 105.369(15) . 2_665 ?
O1 Gd1 Gd1 83.37(8) . 2_665 ?
O1 Gd1 Co1 35.77(7) . . ?
O1 Gd1 O2 90.49(11) . . ?
O1 Gd1 O2 78.76(11) . 2_665 ?
O1 Gd1 O3 68.17(11) . . ?
O1 Gd1 O5 141.08(11) . 2_665 ?
O1 Gd1 O11 144.92(11) . 2_665 ?
O1 Gd1 O13 74.36(12) . 2_665 ?
O2 Gd1 Gd1 35.68(7) . 2_665 ?
O2 Gd1 Gd1 34.86(7) 2_665 2_665 ?
O2 Gd1 Co1 112.99(8) 2_665 . ?
O2 Gd1 Co1 92.22(8) . . ?
O2 Gd1 O2 70.54(12) . 2_665 ?
O2 Gd1 O3 72.00(11) . . ?
O2 Gd1 O5 94.44(11) . 2_665 ?
O2 Gd1 O11 80.12(12) . 2_665 ?
O3 Gd1 Gd1 101.64(9) . 2_665 ?
O3 Gd1 Co1 36.67(8) . . ?
O3 Gd1 O2 128.97(11) . 2_665 ?
O5 Gd1 Gd1 78.64(8) 2_665 2_665 ?
O5 Gd1 Co1 172.74(8) 2_665 . ?
O5 Gd1 O2 66.79(11) 2_665 2_665 ?
O5 Gd1 O3 149.30(11) 2_665 . ?
O6 Gd1 Gd1 171.81(8) . 2_665 ?
O6 Gd1 Co1 66.58(8) . . ?
O6 Gd1 O1 88.84(11) . . ?
O6 Gd1 O2 145.43(12) . 2_665 ?
O6 Gd1 O2 142.42(12) . . ?
O6 Gd1 O3 72.95(12) . . ?
O6 Gd1 O5 109.20(12) . 2_665 ?
O6 Gd1 O11 79.12(12) . 2_665 ?
O6 Gd1 O13 70.79(12) . 2_665 ?
O11 Gd1 Gd1 105.94(8) 2_665 2_665 ?
O11 Gd1 Co1 110.35(8) 2_665 . ?
O11 Gd1 O2 127.74(11) 2_665 2_665 ?
O11 Gd1 O3 76.79(11) 2_665 . ?
O11 Gd1 O5 73.74(11) 2_665 2_665 ?
O13 Gd1 Gd1 109.26(8) 2_665 2_665 ?
O13 Gd1 Co1 93.43(9) 2_665 . ?
O13 Gd1 O2 74.80(11) 2_665 2_665 ?
O13 Gd1 O2 144.27(12) 2_665 . ?
O13 Gd1 O3 127.46(12) 2_665 . ?
O13 Gd1 O5 79.46(12) 2_665 2_665 ?
O13 Gd1 O11 129.87(12) 2_665 2_665 ?
N4 Co1 Gd1 133.43(12) . . ?
N4 Co1 O4 91.12(16) . . ?
O1 Co1 Gd1 41.34(9) . . ?
O1 Co1 N4 167.38(16) . . ?
O1 Co1 O3 79.34(13) . . ?
O1 Co1 O4 78.45(13) . . ?
O3 Co1 Gd1 43.27(9) . . ?
O3 Co1 N4 91.94(15) . . ?
O3 Co1 O4 79.94(15) . . ?
O4 Co1 Gd1 91.97(10) . . ?
O7 Co1 Gd1 80.67(10) . . ?
O7 Co1 N4 90.22(16) . . ?
O7 Co1 O1 98.99(14) . . ?
O7 Co1 O3 91.11(15) . . ?
O7 Co1 O4 170.99(15) . . ?
O8 Co1 Gd1 132.52(10) . . ?
O8 Co1 N4 93.65(15) . . ?
O8 Co1 O1 93.97(13) . . ?
O8 Co1 O3 171.05(14) . . ?
O8 Co1 O4 92.96(15) . . ?
O8 Co1 O7 95.85(15) . . ?
N3 Co2 O5 60.14(14) . . ?
O1 Co2 N3 164.57(15) . . ?
O1 Co2 O4 79.19(14) . . ?
O1 Co2 O5 105.51(12) . . ?
O4 Co2 N3 92.63(15) . . ?
O4 Co2 O5 82.86(13) . . ?
O9 Co2 N3 102.47(15) . . ?
O9 Co2 O1 91.41(14) . . ?
O9 Co2 O4 95.59(15) . . ?
O9 Co2 O5 162.32(14) . . ?
O9 Co2 O10 97.44(14) . . ?
O10 Co2 N3 95.49(14) . . ?
O10 Co2 O1 89.27(13) . . ?
O10 Co2 O4 162.79(15) . . ?
O10 Co2 O5 88.06(12) . . ?
N1 Co3 O5 162.54(15) . . ?
N2 Co3 N1 92.16(16) . . ?
N2 Co3 O5 86.97(14) . . ?
O2 Co3 N1 100.36(14) . . ?
O2 Co3 N2 160.91(15) . . ?
O2 Co3 O5 76.75(12) . . ?
O12 Co3 N1 95.87(16) . . ?
O12 Co3 N2 99.82(16) . . ?
O12 Co3 O2 93.22(14) . . ?
O12 Co3 O5 101.46(14) . . ?
C2 C1 Cl1 118.8(4) . . ?
N1 C1 Cl1 116.2(4) . . ?
N1 C1 C2 125.0(5) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(5) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(5) . . ?
O3 C5 C4 122.6(5) . . ?
O3 C5 N1 116.2(4) . . ?
C7 C6 Cl2 120.5(5) . . ?
N2 C6 Cl2 114.2(5) . . ?
N2 C6 C7 125.2(6) . . ?
C6 C7 H7 121.8 . . ?
C8 C7 C6 116.4(6) . . ?
C8 C7 H7 121.8 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(7) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.6(5) . . ?
O4 C10 C9 122.6(5) . . ?
O4 C10 N2 113.8(5) . . ?
C12 C11 Cl3 119.9(4) . . ?
N3 C11 Cl3 115.2(4) . . ?
N3 C11 C12 125.0(5) . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 116.9(5) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
N3 C15 C14 122.7(5) . . ?
O5 C15 C14 124.5(5) . . ?
O5 C15 N3 112.8(4) . . ?
C17 C16 C18 102.2(8) . . ?
C17 C16 C20 114.2(8) . . ?
C17 C16 C20A 106.5(8) . . ?
C17 C16 C19A 107.9(12) . . ?
C19 C16 C17 115(3) . . ?
C19 C16 C18 110(3) . . ?
C19 C16 C20 111(3) . . ?
C20 C16 C18 103.5(13) . . ?
C18A C16 C17 112.5(11) . . ?
C18A C16 C20A 118.7(16) . . ?
C18A C16 C19A 116.7(16) . . ?
C19A C16 C20A 92.4(17) . . ?
O6 C17 C16 116.9(5) . . ?
O6 C17 O7 125.3(5) . . ?
O7 C17 C16 117.9(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 106.0(6) . . ?
C22 C21 C23A 109.2(7) . . ?
C25 C21 C22 106.5(6) . . ?
C25 C21 C24 109.0(9) . . ?
C24A C21 C22 114.9(8) . . ?
C24A C21 C25A 113.2(11) . . ?
C24A C21 C23A 106.0(11) . . ?
C25A C21 C22 107.2(7) . . ?
C25A C21 C23A 105.9(10) . . ?
C23 C21 C22 110.7(7) . . ?
C23 C21 C24 113.6(11) . . ?
C23 C21 C25 110.6(11) . . ?
O8 C22 C21 118.2(5) . . ?
O9 C22 C21 116.3(5) . . ?
O9 C22 O8 125.6(5) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 109.6(4) . . ?
C27 C26 C29 106.5(4) . . ?
C28 C26 C29 108.9(5) . . ?
C30 C26 C27 110.3(4) . . ?
C30 C26 C28 110.7(5) . . ?
C30 C26 C29 110.8(5) . . ?
O10 C27 C26 117.1(4) . . ?
O11 C27 C26 119.5(4) . . ?
O11 C27 O10 123.3(4) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 106.2(5) . . ?
C33 C31 C32 111.2(5) . . ?
C33 C31 C35 109.8(6) . . ?
C34 C31 C32 110.5(5) . . ?
C34 C31 C33 110.1(5) . . ?
C34 C31 C35 108.9(5) . . ?
O12 C32 C31 116.4(5) . . ?
O13 C32 C31 118.2(5) . . ?
O13 C32 O12 125.3(5) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 178.5(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl4 C38 H38A 108.0 . . ?
Cl4 C38 H38B 108.0 . . ?
Cl5 C38 Cl4 117.3(16) . . ?
Cl5 C38 H38A 108.0 . . ?
Cl5 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C1 N1 Co3 134.1(4) . . ?
C1 N1 C5 117.6(5) . . ?
C5 N1 Co3 108.1(3) . . ?
C6 N2 Co3 144.2(4) . . ?
C10 N2 Co3 102.3(3) . . ?
C10 N2 C6 113.4(5) . . ?
C11 N3 Co2 146.6(4) . . ?
C11 N3 C15 117.0(5) . . ?
C15 N3 Co2 96.1(3) . . ?
C36 N4 Co1 161.7(4) . . ?
Gd1 O1 H1 104.0 . . ?
Co1 O1 Gd1 102.89(13) . . ?
Co1 O1 Co2 96.82(13) . . ?
Co1 O1 H1 114.9 . . ?
Co2 O1 Gd1 128.79(15) . . ?
Co2 O1 H1 109.5 . . ?
Gd1 O2 Gd1 109.46(12) . 2_665 ?
Gd1 O2 H2A 100.0 . . ?
Gd1 O2 H2A 106.4 2_665 . ?
Co3 O2 Gd1 117.99(14) . . ?
Co3 O2 Gd1 105.88(14) . 2_665 ?
Co3 O2 H2A 116.6 . . ?
Co1 O3 Gd1 100.06(13) . . ?
C5 O3 Gd1 133.9(3) . . ?
C5 O3 Co1 125.5(3) . . ?
Co2 O4 Co1 93.76(14) . . ?
C10 O4 Co1 138.1(3) . . ?
C10 O4 Co2 121.9(3) . . ?
Co2 O5 Gd1 117.24(14) . 2_665 ?
Co3 O5 Gd1 100.92(12) . 2_665 ?
Co3 O5 Co2 98.24(12) . . ?
C15 O5 Gd1 124.6(3) . 2_665 ?
C15 O5 Co2 90.5(3) . . ?
C15 O5 Co3 122.7(3) . . ?
C17 O6 Gd1 137.5(4) . . ?
C17 O7 Co1 127.7(3) . . ?
C22 O8 Co1 128.0(3) . . ?
C22 O9 Co2 130.8(3) . . ?
C27 O10 Co2 128.5(3) . . ?
C27 O11 Gd1 130.0(3) . 2_665 ?
C32 O12 Co3 125.5(3) . . ?
C32 O13 Gd1 141.3(3) . 2_665 ?
C16 C20A H20D 109.5 . . ?
C16 C20A H20E 109.5 . . ?
C16 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C25A H25D 109.5 . . ?
C21 C25A H25E 109.5 . . ?
C21 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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
Cl1 C1 C2 C3 176.6(4) . . . . ?
Cl1 C1 N1 Co3 11.2(7) . . . . ?
Cl1 C1 N1 C5 -174.4(4) . . . . ?
Cl2 C6 C7 C8 176.8(6) . . . . ?
Cl2 C6 N2 Co3 10.4(10) . . . . ?
Cl2 C6 N2 C10 -172.9(4) . . . . ?
Cl3 C11 C12 C13 178.4(5) . . . . ?
Cl3 C11 N3 Co2 13.4(8) . . . . ?
Cl3 C11 N3 C15 -176.0(4) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C1 N1 Co3 -170.4(4) . . . . ?
C2 C1 N1 C5 4.0(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 N1 2.5(8) . . . . ?
C3 C4 C5 O3 -174.8(5) . . . . ?
C4 C5 N1 Co3 171.5(4) . . . . ?
C4 C5 N1 C1 -4.3(7) . . . . ?
C4 C5 O3 Gd1 -86.2(6) . . . . ?
C4 C5 O3 Co1 83.9(6) . . . . ?
C6 C7 C8 C9 -0.6(13) . . . . ?
C7 C6 N2 Co3 -171.5(6) . . . . ?
C7 C6 N2 C10 5.2(10) . . . . ?
C7 C8 C9 C10 -1.8(12) . . . . ?
C8 C9 C10 N2 6.4(10) . . . . ?
C8 C9 C10 O4 -172.8(6) . . . . ?
C9 C10 N2 Co3 170.4(5) . . . . ?
C9 C10 N2 C6 -7.6(8) . . . . ?
C9 C10 O4 Co1 -51.0(8) . . . . ?
C9 C10 O4 Co2 92.9(6) . . . . ?
C11 C12 C13 C14 -1.4(9) . . . . ?
C12 C11 N3 Co2 -167.1(5) . . . . ?
C12 C11 N3 C15 3.5(8) . . . . ?
C12 C13 C14 C15 1.4(9) . . . . ?
C13 C14 C15 N3 1.1(8) . . . . ?
C13 C14 C15 O5 179.6(5) . . . . ?
C14 C15 N3 Co2 171.4(4) . . . . ?
C14 C15 N3 C11 -3.4(7) . . . . ?
C14 C15 O5 Gd1 -47.7(6) . . . 2_665 ?
C14 C15 O5 Co2 -171.8(5) . . . . ?
C14 C15 O5 Co3 88.0(5) . . . . ?
C16 C17 O6 Gd1 174.7(4) . . . . ?
C16 C17 O7 Co1 167.4(4) . . . . ?
C18 C16 C17 O6 68.7(11) . . . . ?
C18 C16 C17 O7 -110.8(10) . . . . ?
C19 C16 C17 O6 -51(4) . . . . ?
C19 C16 C17 O7 130(4) . . . . ?
C20 C16 C17 O6 179.8(10) . . . . ?
C20 C16 C17 O7 0.2(12) . . . . ?
C21 C22 O8 Co1 169.9(3) . . . . ?
C21 C22 O9 Co2 -176.4(3) . . . . ?
C24 C21 C22 O8 62.5(9) . . . . ?
C24 C21 C22 O9 -118.3(8) . . . . ?
C25 C21 C22 O8 -53.6(9) . . . . ?
C25 C21 C22 O9 125.7(8) . . . . ?
C26 C27 O10 Co2 -116.1(4) . . . . ?
C26 C27 O11 Gd1 -175.5(3) . . . 2_665 ?
C28 C26 C27 O10 42.2(6) . . . . ?
C28 C26 C27 O11 -140.1(5) . . . . ?
C29 C26 C27 O10 -75.4(6) . . . . ?
C29 C26 C27 O11 102.2(6) . . . . ?
C30 C26 C27 O10 164.3(5) . . . . ?
C30 C26 C27 O11 -18.1(7) . . . . ?
C31 C32 O12 Co3 -163.5(4) . . . . ?
C31 C32 O13 Gd1 150.8(4) . . . 2_665 ?
C33 C31 C32 O12 -164.2(6) . . . . ?
C33 C31 C32 O13 18.3(7) . . . . ?
C34 C31 C32 O12 -41.6(7) . . . . ?
C34 C31 C32 O13 140.9(5) . . . . ?
C35 C31 C32 O12 76.4(6) . . . . ?
C35 C31 C32 O13 -101.1(6) . . . . ?
N1 C1 C2 C3 -1.8(9) . . . . ?
N1 C5 O3 Gd1 96.4(5) . . . . ?
N1 C5 O3 Co1 -93.5(5) . . . . ?
N2 C6 C7 C8 -1.2(12) . . . . ?
N2 C10 O4 Co1 129.7(5) . . . . ?
N2 C10 O4 Co2 -86.4(5) . . . . ?
N3 C11 C12 C13 -1.1(9) . . . . ?
N3 C15 O5 Gd1 131.0(3) . . . 2_665 ?
N3 C15 O5 Co2 6.8(4) . . . . ?
N3 C15 O5 Co3 -93.3(4) . . . . ?
O3 C5 N1 Co3 -11.1(5) . . . . ?
O3 C5 N1 C1 173.2(4) . . . . ?
O4 C10 N2 Co3 -10.4(5) . . . . ?
O4 C10 N2 C6 171.6(5) . . . . ?
O5 C15 N3 Co2 -7.3(4) . . . . ?
O5 C15 N3 C11 177.9(4) . . . . ?
O6 C17 O7 Co1 -12.1(9) . . . . ?
O7 C17 O6 Gd1 -5.8(10) . . . . ?
O8 C22 O9 Co2 2.8(8) . . . . ?
O9 C22 O8 Co1 -9.3(7) . . . . ?
O10 C27 O11 Gd1 2.0(7) . . . 2_665 ?
O11 C27 O10 Co2 66.4(6) . . . . ?
O12 C32 O13 Gd1 -26.4(9) . . . 2_665 ?
O13 C32 O12 Co3 13.8(8) . . . . ?
C20A C16 C17 O6 -131.1(9) . . . . ?
C20A C16 C17 O7 49.4(10) . . . . ?
C18A C16 C17 O6 97.2(16) . . . . ?
C18A C16 C17 O7 -82.3(16) . . . . ?
C19A C16 C17 O6 -33.0(16) . . . . ?
C19A C16 C17 O7 147.5(15) . . . . ?
C24A C21 C22 O8 21.3(11) . . . . ?
C24A C21 C22 O9 -159.4(10) . . . . ?
C25A C21 C22 O8 -105.5(9) . . . . ?
C25A C21 C22 O9 73.8(9) . . . . ?
C23A C21 C22 O8 140.2(9) . . . . ?
C23A C21 C22 O9 -40.5(10) . . . . ?
C23 C21 C22 O8 -173.8(10) . . . . ?
C23 C21 C22 O9 5.4(12) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
