#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:15:18 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041675
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Wang, Jin'
'Bao, Dong-Xu'
'Xiang, Shuo'
'Liu, Ya-Jun'
'Li, Yun-Chun'
_publ_section_title
;
 The ferromagnetic [Ln2Co6] heterometallic complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2196
_journal_page_last               2203
_journal_paper_doi               10.1039/c6dt04375e
_journal_volume                  46
_journal_year                    2017
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                112.470(3)
_cell_angle_beta                 101.631(2)
_cell_angle_gamma                109.979(3)
_cell_formula_units_Z            1
_cell_length_a                   14.0733(4)
_cell_length_b                   14.5350(5)
_cell_length_c                   15.5037(5)
_cell_measurement_reflns_used    12974
_cell_measurement_temperature    121.9(2)
_cell_measurement_theta_max      29.1480
_cell_measurement_theta_min      3.3610
_cell_volume                     2544.77(19)
_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)
;
_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_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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_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_source                   'SuperNova (Mo) X-ray Source'
_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_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.630
_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
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.133
_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_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0395
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8042
_reflns_number_total             8963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04375e2.cif
_cod_data_source_block           p150407k
_cod_depositor_comments
'Adding full bibliography for 7041675--7041678.cif.'
_cod_original_cell_volume        2544.77(16)
_cod_database_code               7041675
_chemical_oxdiff_formula         C1H1O1N1CO1HO1
_chemical_oxdiff_usercomment     378
_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.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) .
