#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031592.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_7031592
loop_
_publ_author_name
'Hossain, Sakiat'
'Das, Sourav'
'Chakraborty, Amit'
'Lloret, Francesc'
'Cano, Joan'
'Pardo, Emilio'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 S-shaped decanuclear heterometallic [Ni8Ln2] complexes [Ln(iii) = Gd, Tb,
 Dy and Ho]: theoretical modeling of the magnetic properties of the
 gadolinium analogue.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10164
_journal_page_last               10174
_journal_paper_doi               10.1039/c4dt00465e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C102 H74 Ho2 N20 Ni8 O28, 2(Cl O4), 2(C H3 O), 8(O), 4(H2 O)'
_chemical_formula_sum            'C104 H88 Cl2 Ho2 N20 Ni8 O50'
_chemical_formula_weight         3288.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.918(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.181(5)
_cell_length_b                   21.581(5)
_cell_length_c                   17.132(4)
_cell_measurement_reflns_used    2001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.26
_cell_volume                     6096(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.1879
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31486
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10733
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                4627
_reflns_number_total             10733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00465e2.cif
_cod_data_source_block           complex-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8745(13) 0.1968(10) 0.5736(15) 0.090(3) Uani 1 1 d .
C2 C 0.8483(12) 0.2563(10) 0.5518(14) 0.090(3) Uani 1 1 d .
H2 H 0.8076 0.2644 0.4975 0.108 Uiso 1 1 calc R
C3 C 0.8817(12) 0.3061(10) 0.6102(14) 0.090(3) Uani 1 1 d .
H3 H 0.8653 0.3466 0.5932 0.108 Uiso 1 1 calc R
C4 C 0.9390(12) 0.2937(10) 0.6929(14) 0.090(3) Uani 1 1 d .
H4 H 0.9577 0.3261 0.7322 0.108 Uiso 1 1 calc R
C5 C 0.9697(13) 0.2341(10) 0.7193(16) 0.090(3) Uani 1 1 d .
C6 C 0.9365(13) 0.1853(11) 0.6588(15) 0.090(3) Uani 1 1 d .
C7 C 1.0296(14) 0.2160(15) 0.7990(14) 0.109(9) Uani 1 1 d .
H7 H 1.0526 0.2458 0.8418 0.131 Uiso 1 1 calc R
C8 C 1.0549(14) 0.1575(13) 0.8158(16) 0.101(8) Uani 1 1 d .
H8 H 1.0964 0.1473 0.8687 0.121 Uiso 1 1 calc R
C9 C 1.0193(12) 0.1115(12) 0.7541(13) 0.079(6) Uani 1 1 d .
C10 C 1.0402(11) 0.0453(10) 0.7733(11) 0.071(5) Uani 1 1 d .
H10A H 1.0772 0.0306 0.8264 0.085 Uiso 1 1 calc R
C11 C 0.3268(9) 0.0854(6) 0.7043(9) 0.039(4) Uani 1 1 d .
C12 C 0.2631(9) 0.1020(6) 0.7262(9) 0.044(4) Uani 1 1 d .
H12 H 0.2098 0.0909 0.6913 0.053 Uiso 1 1 calc R
C13 C 0.2820(11) 0.1358(7) 0.8021(10) 0.052(4) Uani 1 1 d .
H13 H 0.2397 0.1454 0.8171 0.063 Uiso 1 1 calc R
C14 C 0.3559(11) 0.1552(7) 0.8542(10) 0.056(5) Uani 1 1 d .
H14 H 0.3645 0.1773 0.9039 0.067 Uiso 1 1 calc R
C15 C 0.4231(10) 0.1411(6) 0.8323(9) 0.044(4) Uani 1 1 d .
C16 C 0.4046(9) 0.1059(6) 0.7565(9) 0.038(4) Uani 1 1 d .
C17 C 0.5035(11) 0.1579(7) 0.8796(9) 0.053(4) Uani 1 1 d .
H17 H 0.5172 0.1818 0.9290 0.064 Uiso 1 1 calc R
C18 C 0.5618(9) 0.1406(7) 0.8557(9) 0.047(4) Uani 1 1 d .
H18 H 0.6154 0.1525 0.8873 0.056 Uiso 1 1 calc R
C19 C 0.5394(9) 0.1035(6) 0.7807(9) 0.038(3) Uani 1 1 d .
C20 C 0.5973(10) 0.0788(6) 0.7504(9) 0.049(4) Uani 1 1 d .
H20 H 0.6522 0.0884 0.7778 0.058 Uiso 1 1 calc R
C21 C 0.5813(10) -0.1540(6) 0.4435(8) 0.042(4) Uani 1 1 d .
C22 C 0.5092(9) -0.1821(6) 0.4189(8) 0.037(3) Uani 1 1 d .
H22 H 0.4635 -0.1591 0.4113 0.044 Uiso 1 1 calc R
C23 C 0.5028(11) -0.2456(7) 0.4046(9) 0.050(4) Uani 1 1 d .
H23 H 0.4519 -0.2637 0.3871 0.060 Uiso 1 1 calc R
C24 C 0.5669(12) -0.2833(8) 0.4146(9) 0.058(5) Uani 1 1 d .
H24 H 0.5600 -0.3256 0.4038 0.069 Uiso 1 1 calc R
C25 C 0.6448(12) -0.2551(7) 0.4424(9) 0.049(4) Uani 1 1 d .
C26 C 0.6507(10) -0.1906(6) 0.4580(8) 0.041(4) Uani 1 1 d .
C27 C 0.7166(14) -0.2856(8) 0.4594(10) 0.068(5) Uani 1 1 d .
H27 H 0.7159 -0.3285 0.4529 0.081 Uiso 1 1 calc R
C28 C 0.7874(11) -0.2553(8) 0.4851(9) 0.055(5) Uani 1 1 d .
H28 H 0.8349 -0.2766 0.4946 0.066 Uiso 1 1 calc R
C29 C 0.7886(9) -0.1922(7) 0.4971(8) 0.041(4) Uani 1 1 d .
C30 C 0.8618(11) -0.1515(8) 0.5243(9) 0.059(5) Uani 1 1 d .
H30 H 0.9132 -0.1673 0.5368 0.071 Uiso 1 1 calc R
C31 C 0.5349(9) 0.0516(6) 0.2211(10) 0.044(4) Uani 1 1 d .
C32 C 0.4551(8) 0.0518(6) 0.1652(8) 0.040(4) Uani 1 1 d .
H32 H 0.4162 0.0485 0.1870 0.048 Uiso 1 1 calc R
C33 C 0.4297(10) 0.0566(6) 0.0763(10) 0.051(4) Uani 1 1 d .
H33 H 0.3744 0.0562 0.0408 0.062 Uiso 1 1 calc R
C34 C 0.4836(10) 0.0621(6) 0.0393(9) 0.049(4) Uani 1 1 d .
H34 H 0.4650 0.0655 -0.0200 0.058 Uiso 1 1 calc R
C35 C 0.5684(10) 0.0623(6) 0.0937(10) 0.047(4) Uani 1 1 d .
C36 C 0.5899(9) 0.0571(6) 0.1814(10) 0.043(4) Uani 1 1 d .
C37 C 0.7279(9) 0.0585(6) 0.2111(10) 0.043(4) Uani 1 1 d .
C38 C 0.8078(9) 0.0553(7) 0.2802(10) 0.053(4) Uani 1 1 d .
H38 H 0.8544 0.0582 0.2706 0.064 Uiso 1 1 calc R
C39 C 0.7094(10) 0.0627(7) 0.1235(10) 0.054(4) Uani 1 1 d .
H39 H 0.7506 0.0641 0.1049 0.064 Uiso 1 1 calc R
C40 C 0.6320(11) 0.0649(6) 0.0669(11) 0.054(4) Uani 1 1 d .
H40 H 0.6195 0.0682 0.0085 0.065 Uiso 1 1 calc R
C41 C 0.7540(9) -0.1077(6) 0.6665(8) 0.037(3) Uani 1 1 d .
C42 C 0.6910(9) -0.1391(7) 0.6775(9) 0.044(4) Uani 1 1 d .
C43 C 0.7070(10) -0.1910(7) 0.7315(9) 0.043(4) Uani 1 1 d .
C44 C 0.7873(10) -0.2093(7) 0.7768(9) 0.050(4) Uani 1 1 d .
H44 H 0.7991 -0.2439 0.8123 0.060 Uiso 1 1 calc R
C45 C 0.8487(12) -0.1774(9) 0.7700(11) 0.071(5) Uani 1 1 d .
H45 H 0.9022 -0.1890 0.8030 0.085 Uiso 1 1 calc R
C46 C 0.8318(9) -0.1272(8) 0.7135(9) 0.055(4) Uani 1 1 d .
H46 H 0.8743 -0.1068 0.7077 0.066 Uiso 1 1 calc R
C47 C 0.5221(10) 0.1129(7) 0.4086(9) 0.049(4) Uani 1 1 d .
H47 H 0.5709 0.1277 0.4108 0.058 Uiso 1 1 calc R
C48 C 0.4461(9) 0.1444(6) 0.3613(9) 0.037(3) Uani 1 1 d .
C49 C 0.4366(10) 0.1964(6) 0.3087(9) 0.047(4) Uani 1 1 d .
H49 H 0.4812 0.2154 0.3056 0.056 Uiso 1 1 calc R
C50 C 0.3599(11) 0.2180(7) 0.2622(9) 0.051(4) Uani 1 1 d .
H50 H 0.3521 0.2516 0.2255 0.062 Uiso 1 1 calc R
C51 C 0.6744(11) 0.1877(8) 0.3288(10) 0.071(3) Uani 1 1 d U
H51A H 0.6238 0.1756 0.2831 0.107 Uiso 1 1 calc R
H51B H 0.7137 0.1949 0.3060 0.107 Uiso 1 1 calc R
H51C H 0.6669 0.2251 0.3551 0.107 Uiso 1 1 calc R
C52 C 0.655(4) 0.244(3) 0.541(4) 0.40(5) Uani 1 1 d .
H52A H 0.6726 0.2113 0.5152 0.601 Uiso 1 1 calc R
H52B H 0.6675 0.2834 0.5228 0.601 Uiso 1 1 calc R
H52C H 0.5977 0.2412 0.5237 0.601 Uiso 1 1 calc R
O25 O 0.0108(15) 0.3937(18) 0.513(2) 0.323(16) Uani 1 1 d GU
O26 O 0.8134(18) 0.207(2) 0.807(2) 0.43(2) Uani 1 1 d GU
Cl1 Cl 0.7993(6) 0.9908(5) 0.9731(6) 0.156(3) Uani 1 1 d D
Ho1 Ho 0.89108(5) 0.04972(4) 0.56455(5) 0.0542(3) Uani 1 1 d .
N1 N 0.6697(8) 0.0557(5) 0.2369(7) 0.048(3) Uani 1 1 d .
N2 N 0.8110(7) 0.0478(5) 0.3572(8) 0.043(3) Uani 1 1 d .
N3 N 0.9606(9) 0.1268(8) 0.6794(9) 0.071(4) Uani 1 1 d .
N4 N 1.0013(9) 0.0108(8) 0.7085(9) 0.065(4) Uani 1 1 d .
N5 N 0.6157(8) -0.1173(5) 0.6342(7) 0.041(3) Uani 1 1 d .
N6 N 0.7218(8) -0.1603(6) 0.4806(7) 0.046(3) Uani 1 1 d .
N7 N 0.8494(8) -0.0938(6) 0.5291(8) 0.048(3) Uani 1 1 d .
N8 N 0.4649(7) 0.0873(5) 0.7341(6) 0.034(3) Uani 1 1 d .
N9 N 0.5689(7) 0.0429(5) 0.6840(7) 0.037(3) Uani 1 1 d .
N10 N 0.5179(7) 0.0629(5) 0.4475(7) 0.040(3) Uani 1 1 d .
Ni1 Ni 0.59657(10) -0.04228(8) 0.56279(11) 0.0347(4) Uani 1 1 d .
Ni2 Ni 0.55403(11) -0.03005(8) 0.36299(11) 0.0371(5) Uani 1 1 d .
Ni3 Ni 0.70052(11) 0.04552(8) 0.36232(11) 0.0420(5) Uani 1 1 d .
Ni4 Ni 0.73204(11) -0.06822(8) 0.49291(11) 0.0403(5) Uani 1 1 d .
O1 O 0.7325(5) -0.0585(4) 0.6111(6) 0.043(2) Uani 1 1 d .
O2 O 0.8673(11) 1.0230(10) 1.0396(13) 0.242(14) Uani 1 1 d D
O4 O 0.796(3) 0.9704(14) 0.8912(14) 0.43(3) Uani 1 1 d DU
O5 O 0.7955(13) 0.9379(9) 1.0218(13) 0.210(12) Uani 1 1 d D
O6 O 0.3142(5) 0.0499(4) 0.6359(5) 0.041(2) Uani 1 1 d .
O7 O 0.6232(6) 0.0223(4) 0.6559(5) 0.040(2) Uani 1 1 d .
O9 O 0.6962(8) 0.1173(7) 0.6065(8) 0.118(5) Uani 1 1 d GU
H9A H 0.7204 0.1365 0.6539 0.177 Uiso 1 1 d G
H9B H 0.6566 0.0970 0.6076 0.177 Uiso 1 1 d G
O8 O 0.8921(9) 0.0580(11) 0.8331(8) 0.233(12) Uani 1 1 d GU
O10 O 1.0183(7) -0.0515(6) 0.7226(7) 0.075(3) Uani 1 1 d .
O11 O 0.8448(7) 0.1476(5) 0.5223(7) 0.074(4) Uani 1 1 d .
O12 O 0.8348(6) 0.0366(5) 0.6654(6) 0.060(3) Uani 1 1 d .
H12A H 0.8068 0.0016 0.6558 0.090 Uiso 1 1 d R
H12B H 0.8732 0.0351 0.7190 0.090 Uiso 1 1 d R
O13 O 1.0229(6) 0.0570(5) 0.5648(7) 0.069(3) Uani 1 1 d .
H13A H 1.0544 0.0287 0.5983 0.104 Uiso 1 1 d R
H13B H 1.0196 0.0514 0.5133 0.104 Uiso 1 1 d R
O14 O 0.5935(5) -0.0926(4) 0.4572(5) 0.034(2) Uani 1 1 d .
O15 O 0.9143(6) -0.0555(5) 0.5598(6) 0.053(3) Uani 1 1 d .
O17 O 0.8845(6) 0.0455(5) 0.4246(6) 0.060(3) Uani 1 1 d .
O18 O 0.5846(6) 0.0246(4) 0.4741(5) 0.040(2) Uani 1 1 d .
O19 O 0.7032(7) 0.1386(5) 0.3931(7) 0.071(3) Uani 1 1 d .
O20 O 0.5654(5) 0.0452(4) 0.3045(6) 0.039(2) Uani 1 1 d .
O21 O 0.7508(6) 0.0261(4) 0.4899(6) 0.043(2) Uani 1 1 d .
O22 O 0.9334(8) 0.1814(8) 0.4011(10) 0.140(6) Uani 1 1 d GU
H22A H 0.9232 0.1488 0.4228 0.210 Uiso 1 1 d G
H22B H 0.8924 0.1907 0.3551 0.210 Uiso 1 1 d G
O23 O 0.0213(11) 0.2844(15) 0.5093(16) 0.245(12) Uani 1 1 d GU
O24 O 0.6987(17) 0.2393(17) 0.638(3) 0.294(18) Uani 1 1 d .
O3 O 0.7328(11) 1.0360(10) 0.9402(14) 0.216(10) Uani 1 1 d DU
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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 '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
O11 C1 C2 125(2) . .
O11 C1 C6 117(2) . .
C2 C1 C6 118(2) . .
C1 C2 C3 122(2) . .
C4 C3 C2 119(2) . .
C3 C4 C5 122(2) . .
C7 C5 C4 128(2) . .
C7 C5 C6 115(2) . .
C4 C5 C6 117(2) . .
N3 C6 C5 121(2) . .
N3 C6 C1 117.4(19) . .
C5 C6 C1 121(2) . .
C8 C7 C5 122(2) . .
C7 C8 C9 120(2) . .
N3 C9 C8 119(2) . .
N3 C9 C10 118.9(17) . .
C8 C9 C10 122(2) . .
N4 C10 C9 111.9(17) . .
O6 C11 C16 119.9(13) . .
O6 C11 C12 121.6(14) . .
C16 C11 C12 118.5(14) . .
C13 C12 C11 118.2(14) . .
C14 C13 C12 124.7(15) . .
C13 C14 C15 118.9(14) . .
C17 C15 C16 117.4(14) . .
C17 C15 C14 126.0(14) . .
C16 C15 C14 116.6(15) . .
N8 C16 C11 116.5(13) . .
N8 C16 C15 120.5(14) . .
C11 C16 C15 122.9(14) . .
C18 C17 C15 121.5(14) . .
C17 C18 C19 118.1(14) . .
N8 C19 C18 122.4(13) . .
N8 C19 C20 114.0(12) . .
C18 C19 C20 123.6(13) . .
N9 C20 C19 116.9(14) . .
C22 C21 O14 124.5(14) . .
C22 C21 C26 118.9(13) . .
O14 C21 C26 116.6(13) . .
C21 C22 C23 120.1(15) . .
C24 C23 C22 123.9(16) . .
C23 C24 C25 117.5(15) . .
C27 C25 C26 116.2(17) . .
C27 C25 C24 125.7(16) . .
C26 C25 C24 118.0(15) . .
N6 C26 C25 121.2(15) . .
N6 C26 C21 117.0(13) . .
C25 C26 C21 121.6(16) . .
C28 C27 C25 121.8(17) . .
C27 C28 C29 118.9(16) . .
N6 C29 C28 121.9(16) . .
N6 C29 C30 112.3(14) . .
C28 C29 C30 125.6(15) . .
N7 C30 C29 115.7(14) . .
O20 C31 C32 127.3(14) . .
O20 C31 C36 118.0(13) . .
C32 C31 C36 114.7(14) . .
C31 C32 C33 122.1(14) . .
C34 C33 C32 122.3(15) . .
C33 C34 C35 118.9(14) . .
C36 C35 C40 117.3(15) . .
C36 C35 C34 116.1(14) . .
C40 C35 C34 126.6(15) . .
N1 C36 C35 119.3(14) . .
N1 C36 C31 114.8(13) . .
C35 C36 C31 125.9(15) . .
N1 C37 C39 120.2(15) . .
N1 C37 C38 113.6(14) . .
C39 C37 C38 126.2(14) . .
N2 C38 C37 115.9(13) . .
C40 C39 C37 119.2(15) . .
C39 C40 C35 121.4(15) . .
C46 C41 O1 124.8(14) . .
C46 C41 C42 118.1(13) . .
O1 C41 C42 117.1(13) . .
N5 C42 C43 121.7(14) . .
N5 C42 C41 117.2(13) . .
C43 C42 C41 121.1(14) . .
C44 C43 C50 125.7(14) . 3_656
C44 C43 C42 118.1(15) . .
C50 C43 C42 116.1(14) 3_656 .
C45 C44 C43 121.1(15) . .
C44 C45 C46 120.2(16) . .
C41 C46 C45 121.2(15) . .
N10 C47 C48 115.8(14) . .
N5 C48 C49 121.5(14) 3_656 .
N5 C48 C47 113.7(13) 3_656 .
C49 C48 C47 124.5(14) . .
C50 C49 C48 117.9(14) . .
C49 C50 C43 121.5(14) . 3_656
O5 Cl1 O4 109.3(9) . .
O5 Cl1 O2 99.2(14) . .
O4 Cl1 O2 125(2) . .
O5 Cl1 O3 121.2(15) . .
O4 Cl1 O3 98.0(17) . .
O2 Cl1 O3 105.8(9) . .
O11 Ho1 O15 161.2(3) . .
O11 Ho1 O17 81.9(4) . .
O15 Ho1 O17 81.8(3) . .
O11 Ho1 O12 97.3(4) . .
O15 Ho1 O12 92.8(3) . .
O17 Ho1 O12 152.6(3) . .
O11 Ho1 O21 81.9(3) . .
O15 Ho1 O21 86.6(3) . .
O17 Ho1 O21 82.0(3) . .
O12 Ho1 O21 70.8(3) . .
O11 Ho1 O13 100.1(4) . .
O15 Ho1 O13 82.4(4) . .
O17 Ho1 O13 68.1(4) . .
O12 Ho1 O13 138.1(4) . .
O21 Ho1 O13 149.2(3) . .
O11 Ho1 N3 68.1(5) . .
O15 Ho1 N3 130.2(5) . .
O17 Ho1 N3 128.7(4) . .
O12 Ho1 N3 74.5(4) . .
O21 Ho1 N3 130.1(4) . .
O13 Ho1 N3 77.3(4) . .
O11 Ho1 N4 129.9(5) . .
O15 Ho1 N4 68.6(4) . .
O17 Ho1 N4 130.4(4) . .
O12 Ho1 N4 70.3(4) . .
O21 Ho1 N4 132.1(4) . .
O13 Ho1 N4 69.3(4) . .
N3 Ho1 N4 61.8(6) . .
C37 N1 C36 122.7(13) . .
C37 N1 Ni3 118.0(11) . .
C36 N1 Ni3 119.3(10) . .
C38 N2 O17 118.4(12) . .
C38 N2 Ni3 114.8(9) . .
O17 N2 Ni3 126.7(9) . .
C9 N3 C6 122.3(19) . .
C9 N3 Ho1 122.6(14) . .
C6 N3 Ho1 115.1(13) . .
C10 N4 O10 114.5(16) . .
C10 N4 Ho1 124.5(14) . .
O10 N4 Ho1 120.8(10) . .
C48 N5 C42 121.3(13) 3_656 .
C48 N5 Ni1 118.4(11) 3_656 .
C42 N5 Ni1 120.3(10) . .
C29 N6 C26 119.5(13) . .
C29 N6 Ni4 117.3(11) . .
C26 N6 Ni4 123.1(10) . .
C30 N7 O15 118.2(14) . .
C30 N7 Ni4 116.0(12) . .
O15 N7 Ni4 125.7(9) . .
C19 N8 C16 120.1(12) . .
C19 N8 Ni2 116.8(9) . 3_656
C16 N8 Ni2 122.9(9) . 3_656
C20 N9 O7 115.7(12) . .
C20 N9 Ni2 113.1(11) . 3_656
O7 N9 Ni2 131.2(8) . 3_656
C47 N10 O18 116.0(13) . .
C47 N10 Ni1 114.5(11) . 3_656
O18 N10 Ni1 128.0(8) . 3_656
N5 Ni1 O7 99.0(4) . .
N5 Ni1 O18 168.4(4) . .
O7 Ni1 O18 90.8(3) . .
N5 Ni1 N10 77.5(5) . 3_656
O7 Ni1 N10 96.6(4) . 3_656
O18 Ni1 N10 107.6(4) . 3_656
N5 Ni1 O14 92.5(4) . .
O7 Ni1 O14 162.4(4) . .
O18 Ni1 O14 76.6(3) . .
N10 Ni1 O14 99.0(4) 3_656 .
N5 Ni1 O1 76.6(4) . .
O7 Ni1 O1 87.5(4) . .
O18 Ni1 O1 97.9(4) . .
N10 Ni1 O1 154.1(4) 3_656 .
O14 Ni1 O1 82.2(3) . .
O20 Ni2 N8 96.0(4) . 3_656
O20 Ni2 O14 153.4(4) . .
N8 Ni2 O14 97.7(4) 3_656 .
O20 Ni2 N9 104.1(4) . 3_656
N8 Ni2 N9 79.1(5) 3_656 3_656
O14 Ni2 N9 100.8(4) . 3_656
O20 Ni2 O18 87.4(3) . .
N8 Ni2 O18 173.9(4) 3_656 .
O14 Ni2 O18 77.3(3) . .
N9 Ni2 O18 105.1(4) 3_656 .
N1 Ni3 O21 168.8(5) . .
N1 Ni3 N2 77.6(5) . .
O21 Ni3 N2 92.7(4) . .
N1 Ni3 O19 97.6(4) . .
O21 Ni3 O19 88.5(4) . .
N2 Ni3 O19 93.9(5) . .
N1 Ni3 O6 98.4(4) . 3_656
O21 Ni3 O6 77.4(3) . 3_656
N2 Ni3 O6 99.2(4) . 3_656
O19 Ni3 O6 161.1(4) . 3_656
N1 Ni3 O20 76.4(5) . .
O21 Ni3 O20 113.0(4) . .
N2 Ni3 O20 154.0(4) . .
O19 Ni3 O20 91.1(4) . .
O6 Ni3 O20 83.1(3) 3_656 .
N6 Ni4 N7 78.6(5) . .
N6 Ni4 O1 99.7(4) . .
N7 Ni4 O1 99.2(4) . .
N6 Ni4 O6 95.8(4) . 3_656
N7 Ni4 O6 106.5(4) . 3_656
O1 Ni4 O6 152.1(4) . 3_656
N6 Ni4 O21 170.1(4) . .
N7 Ni4 O21 96.4(5) . .
O1 Ni4 O21 89.5(4) . .
O6 Ni4 O21 77.2(4) 3_656 .
N6 Ni4 O14 73.2(4) . .
N7 Ni4 O14 151.3(4) . .
O1 Ni4 O14 80.8(3) . .
O6 Ni4 O14 81.7(3) 3_656 .
O21 Ni4 O14 112.2(3) . .
C41 O1 Ni4 119.4(8) . .
C41 O1 Ni1 108.6(8) . .
Ni4 O1 Ni1 96.1(4) . .
C11 O6 Ni4 132.6(8) . 3_656
C11 O6 Ni3 122.1(8) . 3_656
Ni4 O6 Ni3 102.2(4) 3_656 3_656
N9 O7 Ni1 123.0(7) . .
C1 O11 Ho1 122.3(13) . .
C21 O14 Ni2 123.4(7) . .
C21 O14 Ni1 127.1(8) . .
Ni2 O14 Ni1 102.6(4) . .
C21 O14 Ni4 109.9(8) . .
Ni2 O14 Ni4 92.2(3) . .
Ni1 O14 Ni4 91.3(3) . .
N7 O15 Ho1 118.1(8) . .
N2 O17 Ho1 118.6(8) . .
N10 O18 Ni1 118.3(7) . .
N10 O18 Ni2 100.2(6) . .
Ni1 O18 Ni2 100.5(4) . .
C51 O19 Ni3 123.4(9) . .
C31 O20 Ni2 124.0(8) . .
C31 O20 Ni3 111.5(8) . .
Ni2 O20 Ni3 96.3(4) . .
Ni3 O21 Ni4 103.1(4) . .
Ni3 O21 Ho1 115.5(4) . .
Ni4 O21 Ho1 110.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O11 1.34(2) .
C1 C2 1.37(3) .
C1 C6 1.44(3) .
C2 C3 1.42(2) .
C3 C4 1.39(3) .
C4 C5 1.40(3) .
C5 C7 1.40(3) .
C5 C6 1.42(3) .
C6 N3 1.34(2) .
C7 C8 1.33(3) .
C8 C9 1.39(3) .
C9 N3 1.32(2) .
C9 C10 1.48(3) .
C10 N4 1.275(19) .
C11 O6 1.337(15) .
C11 C16 1.390(19) .
C11 C12 1.406(18) .
C12 C13 1.402(19) .
C13 C14 1.33(2) .
C14 C15 1.45(2) .
C15 C17 1.39(2) .
C15 C16 1.418(18) .
C16 N8 1.366(17) .
C17 C18 1.34(2) .
C18 C19 1.420(18) .
C19 N8 1.296(16) .
C19 C20 1.46(2) .
C20 N9 1.291(16) .
C21 C22 1.341(18) .
C21 O14 1.347(15) .
C21 C26 1.419(19) .
C22 C23 1.389(18) .
C23 C24 1.37(2) .
C24 C25 1.43(2) .
C25 C27 1.38(2) .
C25 C26 1.412(19) .
C26 N6 1.350(18) .
C27 C28 1.34(2) .
C28 C29 1.38(2) .
C29 N6 1.319(17) .
C29 C30 1.50(2) .
C30 N7 1.275(18) .
C31 O20 1.305(16) .
C31 C32 1.360(18) .
C31 C36 1.43(2) .
C32 C33 1.397(18) .
C33 C34 1.38(2) .
C34 C35 1.43(2) .
C35 C36 1.390(19) .
C35 C40 1.41(2) .
C36 N1 1.360(18) .
C37 N1 1.309(17) .
C37 C39 1.397(19) .
C37 C38 1.44(2) .
C38 N2 1.306(17) .
C39 C40 1.33(2) .
C41 C46 1.366(18) .
C41 O1 1.368(15) .
C41 C42 1.411(19) .
C42 N5 1.336(17) .
C42 C43 1.404(19) .
C43 C44 1.390(19) .
C43 C50 1.39(2) 3_656
C44 C45 1.36(2) .
C45 C46 1.40(2) .
C47 N10 1.287(16) .
C47 C48 1.44(2) .
C48 N5 1.298(16) 3_656
C48 C49 1.403(18) .
C49 C50 1.364(19) .
C50 C43 1.39(2) 3_656
C51 O19 1.458(17) .
C52 O24 1.52(5) .
Cl1 O5 1.432(9) .
Cl1 O4 1.450(10) .
Cl1 O2 1.457(9) .
Cl1 O3 1.470(9) .
Ho1 O11 2.276(12) .
Ho1 O15 2.316(11) .
Ho1 O17 2.351(10) .
Ho1 O12 2.367(10) .
Ho1 O21 2.378(9) .
Ho1 O13 2.399(11) .
Ho1 N3 2.477(14) .
Ho1 N4 2.576(15) .
N1 Ni3 1.991(12) .
N2 O17 1.349(14) .
N2 Ni3 2.049(12) .
N4 O10 1.379(17) .
N5 C48 1.298(16) 3_656
N5 Ni1 1.970(11) .
N6 Ni4 2.000(12) .
N7 O15 1.352(14) .
N7 Ni4 2.031(13) .
N8 Ni2 1.982(11) 3_656
N9 O7 1.343(13) .
N9 Ni2 2.051(11) 3_656
N10 O18 1.377(13) .
N10 Ni1 2.062(12) 3_656
Ni1 O7 2.017(8) .
Ni1 O18 2.039(9) .
Ni1 N10 2.062(12) 3_656
Ni1 O14 2.091(8) .
Ni1 O1 2.279(9) .
Ni2 O20 1.965(9) .
Ni2 N8 1.982(11) 3_656
Ni2 O14 1.992(8) .
Ni2 N9 2.051(11) 3_656
Ni2 O18 2.105(9) .
Ni3 O21 2.026(9) .
Ni3 O19 2.072(11) .
Ni3 O6 2.077(9) 3_656
Ni3 O20 2.228(9) .
Ni4 O1 2.031(9) .
Ni4 O6 2.043(9) 3_656
Ni4 O21 2.068(8) .
Ni4 O14 2.387(9) .
O6 Ni4 2.043(9) 3_656
O6 Ni3 2.077(9) 3_656
