#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031591.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_7031591
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 Gd2 N20 Ni8 O28, 2(N O3), 12(O)'
_chemical_formula_sum            'C102 H74 Gd2 N22 Ni8 O46'
_chemical_formula_weight         3127.86
_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                 114.989(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.148(5)
_cell_length_b                   21.542(6)
_cell_length_c                   17.094(5)
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.26
_cell_volume                     6057(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1604
_diffrn_reflns_av_unetI/netI     0.2151
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30239
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10614
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2288
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2826
_reflns_number_gt                4128
_reflns_number_total             10614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00465e2.cif
_cod_data_source_block           complex-2
_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               7031591
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 -0.0369(15) 1.0506(13) 0.7318(16) 0.096(7) Uani 1 1 d .
H1 H -0.0763 1.0366 0.6794 0.115 Uiso 1 1 calc R
C2 C -0.0173(16) 1.1155(13) 0.7439(17) 0.083(7) Uani 1 1 d .
C3 C -0.0536(14) 1.1614(11) 0.6838(16) 0.094(6) Uani 1 1 d .
H3 H -0.0952 1.1520 0.6302 0.113 Uiso 1 1 calc R
C4 C -0.0285(15) 1.2178(13) 0.7034(17) 0.094(6) Uani 1 1 d .
H4 H -0.0529 1.2482 0.6618 0.113 Uiso 1 1 calc R
C5 C 0.0346(17) 1.2370(14) 0.785(2) 0.104(8) Uani 1 1 d .
C6 C 0.0672(17) 1.1878(13) 0.842(2) 0.084(7) Uani 1 1 d .
C7 C 0.063(2) 1.2980(13) 0.809(2) 0.112(10) Uani 1 1 d .
H7 H 0.0430 1.3303 0.7692 0.135 Uiso 1 1 calc R
C8 C 0.122(2) 1.3093(13) 0.891(2) 0.115(10) Uani 1 1 d .
H8 H 0.1389 1.3499 0.9075 0.138 Uiso 1 1 calc R
C9 C 0.1561(15) 1.2621(10) 0.950(2) 0.112(10) Uani 1 1 d .
H9 H 0.1962 1.2705 1.0049 0.134 Uiso 1 1 calc R
C10 C 0.1287(16) 1.2008(10) 0.925(2) 0.079(7) Uani 1 1 d .
C11 C 0.2618(11) 0.8980(7) 1.2239(12) 0.056(5) Uani 1 1 d .
H11 H 0.2086 0.9091 1.1882 0.067 Uiso 1 1 calc R
C12 C 0.3239(11) 0.9144(8) 1.2034(11) 0.049(4) Uani 1 1 d .
C13 C 0.4040(12) 0.8951(6) 1.2565(10) 0.045(4) Uani 1 1 d .
C14 C 0.4214(13) 0.8580(8) 1.3318(11) 0.054(5) Uani 1 1 d .
C15 C 0.3554(15) 0.8436(8) 1.3525(14) 0.071(6) Uani 1 1 d .
H15 H 0.3651 0.8201 1.4015 0.085 Uiso 1 1 calc R
C16 C 0.2803(14) 0.8626(8) 1.3037(12) 0.061(5) Uani 1 1 d .
H16 H 0.2388 0.8534 1.3202 0.074 Uiso 1 1 calc R
C17 C 0.5399(12) 0.8967(7) 1.2791(11) 0.049(5) Uani 1 1 d .
C18 C 0.5604(12) 0.8587(7) 1.3527(12) 0.061(5) Uani 1 1 d .
H18 H 0.6142 0.8466 1.3835 0.073 Uiso 1 1 calc R
C19 C 0.5025(13) 0.8391(8) 1.3801(12) 0.061(5) Uani 1 1 d .
H19 H 0.5167 0.8142 1.4288 0.073 Uiso 1 1 calc R
C20 C 0.5975(13) 0.9205(8) 1.2500(13) 0.064(5) Uani 1 1 d .
H20 H 0.6524 0.9106 1.2774 0.076 Uiso 1 1 calc R
O11 O 0.9324(8) 0.8212(7) 0.8940(9) 0.146(7) Uani 1 1 d G
O9 O 0.1081(10) 0.0577(7) 0.6654(11) 0.267(18) Uani 1 1 d G
O6 O 0.0161(9) 0.7238(10) 0.0111(10) 0.261(15) Uani 1 1 d G
O8 O 0.6957(10) 0.7540(9) 0.1286(9) 0.269(14) Uani 1 1 d GU
O102 O 0.0064(11) 0.6075(9) 0.9959(13) 0.41(3) Uani 1 1 d G
C21 C 0.2485(12) 0.8931(9) 0.8345(12) 0.059(4) Uani 1 1 d .
C22 C 0.1691(12) 0.8747(8) 0.7861(11) 0.059(4) Uani 1 1 d .
H22 H 0.1269 0.8960 0.7915 0.071 Uiso 1 1 calc R
C23 C 0.1511(14) 0.8243(9) 0.7291(12) 0.076(6) Uani 1 1 d .
H23 H 0.0972 0.8128 0.6970 0.091 Uiso 1 1 calc R
C24 C 0.2106(12) 0.7928(8) 0.7205(12) 0.058(5) Uani 1 1 d .
H24 H 0.1973 0.7589 0.6834 0.070 Uiso 1 1 calc R
C25 C 0.2917(12) 0.8091(8) 0.7653(11) 0.049(4) Uani 1 1 d .
C26 C 0.3081(10) 0.8611(7) 0.8210(10) 0.046(4) Uani 1 1 d .
C27 C 0.4462(11) 0.8568(7) 0.8597(11) 0.048(3) Uani 1 1 d .
C28 C 0.4316(13) 0.8031(7) 0.8064(12) 0.059(5) Uani 1 1 d .
H28 H 0.4760 0.7824 0.8050 0.071 Uiso 1 1 calc R
C29 C 0.3566(12) 0.7810(8) 0.7580(12) 0.061(5) Uani 1 1 d .
H29 H 0.3489 0.7477 0.7207 0.073 Uiso 1 1 calc R
C30 C 0.5218(10) 0.8859(7) 0.9102(11) 0.048(3) Uani 1 1 d .
H30 H 0.5711 0.8694 0.9158 0.058 Uiso 1 1 calc R
C31 C 0.1398(13) 0.8486(10) 0.9752(12) 0.065(5) Uani 1 1 d .
H31 H 0.0881 0.8325 0.9607 0.078 Uiso 1 1 calc R
C32 C 0.2100(13) 0.8085(8) 1.0028(10) 0.055(5) Uani 1 1 d .
C33 C 0.2118(12) 0.7436(9) 1.0123(11) 0.055(5) Uani 1 1 d .
H33 H 0.1642 0.7214 0.9996 0.066 Uiso 1 1 calc R
C34 C 0.2820(17) 0.7149(9) 1.0393(12) 0.074(7) Uani 1 1 d .
H34 H 0.2830 0.6723 1.0482 0.089 Uiso 1 1 calc R
C35 C 0.3476(14) 0.8097(9) 1.0411(11) 0.066(6) Uani 1 1 d .
C36 C 0.3516(15) 0.7432(7) 1.0546(11) 0.053(5) Uani 1 1 d .
C37 C 0.4325(15) 0.7163(9) 1.0855(11) 0.066(6) Uani 1 1 d .
H37 H 0.4397 0.6743 1.0987 0.079 Uiso 1 1 calc R
C38 C 0.4951(14) 0.7506(9) 1.0950(11) 0.069(6) Uani 1 1 d .
H38 H 0.5452 0.7311 1.1124 0.083 Uiso 1 1 calc R
C39 C 0.4917(13) 0.8181(7) 1.0801(11) 0.058(5) Uani 1 1 d .
H39 H 0.5376 0.8406 1.0864 0.069 Uiso 1 1 calc R
C40 C 0.4192(11) 0.8456(8) 1.0571(10) 0.047(4) Uani 1 1 d .
C41 C 0.5327(12) 0.9499(7) 0.7179(14) 0.054(5) Uani 1 1 d .
C42 C 0.4538(11) 0.9487(7) 0.6642(12) 0.053(4) Uani 1 1 d .
H42 H 0.4146 0.9507 0.6857 0.063 Uiso 1 1 calc R
C43 C 0.4304(12) 0.9442(7) 0.5738(12) 0.061(5) Uani 1 1 d .
H43 H 0.3752 0.9469 0.5379 0.073 Uiso 1 1 calc R
C44 C 0.4809(13) 0.9366(8) 0.5364(12) 0.064(5) Uani 1 1 d .
H44 H 0.4617 0.9309 0.4771 0.077 Uiso 1 1 calc R
C45 C 0.5655(13) 0.9375(7) 0.5915(11) 0.060(5) Uani 1 1 d .
C46 C 0.5880(12) 0.9423(7) 0.6796(12) 0.053(5) Uani 1 1 d .
C47 C 0.6282(12) 0.9342(8) 0.5652(13) 0.063(5) Uani 1 1 d .
H47 H 0.6147 0.9312 0.5065 0.076 Uiso 1 1 calc R
C48 C 0.7081(12) 0.9351(7) 0.6209(11) 0.054(5) Uani 1 1 d .
H48 H 0.7491 0.9321 0.6021 0.065 Uiso 1 1 calc R
C49 C 0.7246(10) 0.9410(7) 0.7081(11) 0.050(4) Uani 1 1 d .
C50 C 0.8054(11) 0.9441(7) 0.7785(12) 0.056(5) Uani 1 1 d .
H50 H 0.8516 0.9404 0.7683 0.067 Uiso 1 1 calc R
C54 C 0.6716(12) 0.8159(8) 0.8294(13) 0.076(3) Uani 1 1 d U
H54A H 0.6203 0.8289 0.7853 0.114 Uiso 1 1 calc R
H54B H 0.6643 0.7784 0.8557 0.114 Uiso 1 1 calc R
H54C H 0.7092 0.8084 0.8043 0.114 Uiso 1 1 calc R
Gd1 Gd 0.11029(6) 1.05223(4) 0.93694(6) 0.0593(4) Uani 1 1 d .
N1 N -0.0015(10) 1.0134(10) 0.7909(11) 0.075(5) Uani 1 1 d .
N2 N 0.0397(11) 1.1298(9) 0.8207(13) 0.071(5) Uani 1 1 d .
N3 N 0.4649(10) 0.9127(5) 1.2343(9) 0.049(4) Uani 1 1 d .
N4 N 0.5697(9) 0.9558(6) 1.1848(9) 0.053(4) Uani 1 1 d .
N5 N 0.2762(10) 0.8402(6) 1.0174(8) 0.046(4) Uani 1 1 d .
N6 N 0.1507(9) 0.9070(7) 0.9714(8) 0.054(4) Uani 1 1 d .
N7 N 0.3848(9) 0.8835(5) 0.8668(8) 0.047(4) Uani 1 1 d .
N8 N 0.5174(8) 0.9366(6) 0.9473(8) 0.042(3) Uani 1 1 d .
N9 N 0.6685(9) 0.9448(6) 0.7355(9) 0.050(4) Uani 1 1 d .
N10 N 0.8112(9) 0.9520(6) 0.8559(10) 0.051(4) Uani 1 1 d .
N11 N 0.1952(7) 0.9901(6) 0.5192(7) 0.033(3) Uani 1 1 d D
Ni1 Ni 0.26837(14) 0.93234(9) 1.00732(14) 0.0487(6) Uani 1 1 d .
Ni2 Ni 0.40305(13) 0.95753(9) 0.93694(13) 0.0429(6) Uani 1 1 d .
Ni3 Ni 0.55372(14) 1.03050(9) 0.86284(14) 0.0476(6) Uani 1 1 d .
Ni4 Ni 0.69930(14) 0.95404(9) 0.86048(14) 0.0501(6) Uani 1 1 d .
O1 O 0.1677(7) 1.0382(5) 0.8347(8) 0.065(3) Uani 1 1 d .
H1A H 0.1907 1.0017 0.8413 0.098 Uiso 1 1 d R
H1B H 0.1300 1.0408 0.7818 0.098 Uiso 1 1 d R
O2 O -0.0244(7) 1.0585(6) 0.9349(8) 0.073(4) Uani 1 1 d .
H2A H -0.0469 1.0226 0.9243 0.110 Uiso 1 1 d R
H2B H -0.0201 1.0710 0.9843 0.110 Uiso 1 1 d R
O3 O 0.1993(13) 0.9362(8) 0.4956(18) 0.29(2) Uani 1 1 d D
O5 O 0.2549(11) 1.0213(11) 0.5636(15) 0.33(3) Uani 1 1 d D
O7 O 0.6953(11) 0.8817(7) 0.1095(12) 0.130(6) Uani 1 1 d G
O12 O 0.8843(7) 0.9527(5) 0.9223(8) 0.060(3) Uani 1 1 d .
O13 O -0.0199(8) 0.9505(7) 0.7744(9) 0.083(4) Uani 1 1 d .
O14 O 0.1559(9) 1.1516(6) 0.9776(9) 0.090(4) Uani 1 1 d .
O15 O 0.0851(7) 0.9433(6) 0.9398(7) 0.060(3) Uani 1 1 d .
O16 O 0.4061(6) 0.9082(4) 1.0419(7) 0.045(3) Uani 1 1 d .
O17 O 0.3131(7) 0.9500(4) 1.1367(7) 0.049(3) Uani 1 1 d .
O18 O 0.6237(7) 0.9780(5) 1.1567(7) 0.055(3) Uani 1 1 d .
O19 O 0.5858(7) 0.9753(4) 0.9742(7) 0.051(3) Uani 1 1 d .
O20 O 0.5656(7) 0.9548(5) 0.8054(8) 0.056(3) Uani 1 1 d .
O21 O 0.7017(8) 0.8614(5) 0.8907(9) 0.076(3) Uani 1 1 d .
O22 O 0.7487(7) 0.9728(5) 0.9900(7) 0.053(3) Uani 1 1 d .
O23 O 0.2678(7) 0.9426(5) 0.8895(7) 0.053(3) Uani 1 1 d .
O4 O 0.1351(13) 1.0236(10) 0.4708(16) 0.265(14) 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'
Gd Gd -0.1653 3.9035 '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
N1 C1 C2 120(2) . .
N1 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
N2 C2 C3 120(3) . .
N2 C2 C1 114(2) . .
C3 C2 C1 126(3) . .
C4 C3 C2 119(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 125(3) . .
C3 C4 H4 117.6 . .
C5 C4 H4 117.6 . .
C6 C5 C7 121(3) . .
C6 C5 C4 113(3) . .
C7 C5 C4 126(3) . .
N2 C6 C5 121(3) . .
N2 C6 C10 120(2) . .
C5 C6 C10 118(3) . .
C8 C7 C5 119(3) . .
C8 C7 H7 120.3 . .
C5 C7 H7 120.3 . .
C9 C8 C7 122(3) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 119(3) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
O14 C10 C9 124(3) . .
O14 C10 C6 115(2) . .
C9 C10 C6 121(2) . .
C12 C11 C16 118.9(18) . .
C12 C11 H11 120.5 . .
C16 C11 H11 120.5 . .
O17 C12 C11 122.5(17) . .
O17 C12 C13 117.6(14) . .
C11 C12 C13 119.9(16) . .
N3 C13 C12 118.3(15) . .
N3 C13 C14 120.6(17) . .
C12 C13 C14 121.2(16) . .
C19 C14 C15 125.0(17) . .
C19 C14 C13 117.8(16) . .
C15 C14 C13 117.2(19) . .
C16 C15 C14 121.8(18) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C11 120.9(17) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
N3 C17 C18 119.9(16) . .
N3 C17 C20 115.9(16) . .
C18 C17 C20 124.2(19) . .
C19 C18 C17 121.7(18) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C14 117.8(17) . .
C18 C19 H19 121.1 . .
C14 C19 H19 121.1 . .
N4 C20 C17 116.4(18) . .
N4 C20 H20 121.8 . .
C17 C20 H20 121.8 . .
O23 C21 C22 122.4(16) . .
O23 C21 C26 120.9(18) . .
C22 C21 C26 116.6(18) . .
C21 C22 C23 121.1(18) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 120.5(19) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 122.1(17) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C29 C25 C24 126.1(17) . .
C29 C25 C26 117.6(17) . .
C24 C25 C26 116.3(15) . .
N7 C26 C21 114.1(16) . .
N7 C26 C25 122.6(15) . .
C21 C26 C25 123.3(17) . .
N7 C27 C30 113.1(15) . .
N7 C27 C28 118.8(16) . .
C30 C27 C28 128.1(16) . .
C29 C28 C27 123.1(17) . .
C29 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
C28 C29 C25 118.1(18) . .
C28 C29 H29 120.9 . .
C25 C29 H29 120.9 . .
N8 C30 C27 115.5(15) . .
N8 C30 H30 122.3 . .
C27 C30 H30 122.3 . .
N6 C31 C32 118.1(18) . .
N6 C31 H31 120.9 . .
C32 C31 H31 120.9 . .
N5 C32 C33 121.4(19) . .
N5 C32 C31 111.1(16) . .
C33 C32 C31 127.4(19) . .
C34 C33 C32 118.7(19) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C36 123.7(19) . .
C33 C34 H34 118.1 . .
C36 C34 H34 118.1 . .
N5 C35 C40 118.1(17) . .
N5 C35 C36 120.4(19) . .
C40 C35 C36 121.4(19) . .
C34 C36 C35 116(2) . .
C34 C36 C37 128.3(17) . .
C35 C36 C37 115.3(19) . .
C38 C37 C36 120.8(18) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 124.4(19) . .
C37 C38 H38 117.8 . .
C39 C38 H38 117.8 . .
C40 C39 C38 116.8(18) . .
C40 C39 H39 121.6 . .
C38 C39 H39 121.6 . .
C39 C40 O16 123.9(16) . .
C39 C40 C35 121.0(17) . .
O16 C40 C35 115.0(16) . .
C42 C41 O20 127.0(14) . .
C42 C41 C46 116.3(19) . .
O20 C41 C46 116.6(17) . .
C41 C42 C43 119.3(16) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C44 C43 C42 125.5(19) . .
C44 C43 H43 117.3 . .
C42 C43 H43 117.3 . .
C43 C44 C45 116.7(18) . .
C43 C44 H44 121.6 . .
C45 C44 H44 121.6 . .
C46 C45 C47 116.7(19) . .
C46 C45 C44 117.4(17) . .
C47 C45 C44 126.0(17) . .
N9 C46 C45 119.9(16) . .
N9 C46 C41 115.4(17) . .
C45 C46 C41 125(2) . .
C48 C47 C45 123.4(18) . .
C48 C47 H47 118.3 . .
C45 C47 H47 118.3 . .
C47 C48 C49 115.7(16) . .
C47 C48 H48 122.1 . .
C49 C48 H48 122.1 . .
N9 C49 C48 123.1(17) . .
N9 C49 C50 111.8(16) . .
C48 C49 C50 125.1(15) . .
N10 C50 C49 118.0(15) . .
N10 C50 H50 121.0 . .
C49 C50 H50 121.0 . .
O21 C54 H54A 109.5 . .
O21 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O21 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O14 Gd1 O12 83.1(4) . 3_677
O14 Gd1 O22 83.3(4) . 3_677
O12 Gd1 O22 83.3(4) 3_677 3_677
O14 Gd1 O15 162.8(5) . .
O12 Gd1 O15 82.0(4) 3_677 .
O22 Gd1 O15 86.6(4) 3_677 .
O14 Gd1 O1 97.2(4) . .
O12 Gd1 O1 152.7(4) 3_677 .
O22 Gd1 O1 69.7(4) 3_677 .
O15 Gd1 O1 92.1(4) . .
O14 Gd1 O2 100.6(5) . .
O12 Gd1 O2 68.1(4) 3_677 .
O22 Gd1 O2 150.3(4) 3_677 .
O15 Gd1 O2 81.7(4) . .
O1 Gd1 O2 137.6(4) . .
O14 Gd1 N2 67.3(6) . .
O12 Gd1 N2 128.7(5) 3_677 .
O22 Gd1 N2 130.1(5) 3_677 .
O15 Gd1 N2 129.3(6) . .
O1 Gd1 N2 74.9(5) . .
O2 Gd1 N2 77.1(4) . .
O14 Gd1 N1 128.7(6) . .
O12 Gd1 N1 129.9(5) 3_677 .
O22 Gd1 N1 131.2(4) 3_677 .
O15 Gd1 N1 68.1(5) . .
O1 Gd1 N1 70.3(5) . .
O2 Gd1 N1 68.4(5) . .
N2 Gd1 N1 61.4(7) . .
C1 N1 O13 118(2) . .
C1 N1 Gd1 120.1(17) . .
O13 N1 Gd1 121.9(12) . .
C2 N2 C6 122(2) . .
C2 N2 Gd1 123.9(16) . .
C6 N2 Gd1 113.6(17) . .
C17 N3 C13 122.2(15) . .
C17 N3 Ni3 115.3(11) . 3_677
C13 N3 Ni3 122.3(13) . 3_677
C20 N4 O18 116.5(15) . .
C20 N4 Ni3 113.5(12) . 3_677
O18 N4 Ni3 130.0(10) . 3_677
C32 N5 C35 119.2(17) . .
C32 N5 Ni1 118.5(13) . .
C35 N5 Ni1 122.2(12) . .
C31 N6 O15 117.8(17) . .
C31 N6 Ni1 114.5(14) . .
O15 N6 Ni1 127.6(11) . .
C27 N7 C26 119.7(15) . .
C27 N7 Ni2 119.5(12) . .
C26 N7 Ni2 120.8(11) . .
C30 N8 O19 115.8(12) . .
C30 N8 Ni2 114.6(11) . .
O19 N8 Ni2 128.3(9) . .
C49 N9 C46 121.2(15) . .
C49 N9 Ni4 119.5(13) . .
C46 N9 Ni4 119.3(10) . .
C50 N10 O12 119.6(14) . .
C50 N10 Ni4 112.7(12) . .
O12 N10 Ni4 127.4(10) . .
O5 N11 O3 123.6(14) . .
O5 N11 O4 112.4(14) . .
O3 N11 O4 118.0(13) . .
N5 Ni1 O23 99.5(4) . .
N5 Ni1 N6 77.6(6) . .
O23 Ni1 N6 99.6(5) . .
N5 Ni1 O17 96.3(4) . .
O23 Ni1 O17 152.9(4) . .
N6 Ni1 O17 105.3(4) . .
N5 Ni1 O22 170.9(4) . 3_677
O23 Ni1 O22 88.6(4) . 3_677
N6 Ni1 O22 97.1(5) . 3_677
O17 Ni1 O22 77.8(4) . 3_677
N5 Ni1 O16 74.4(5) . .
O23 Ni1 O16 80.4(4) . .
N6 Ni1 O16 151.6(5) . .
O17 Ni1 O16 82.9(4) . .
O22 Ni1 O16 111.3(4) 3_677 .
N7 Ni2 O18 99.0(5) . 3_677
N7 Ni2 O19 168.3(4) . 3_677
O18 Ni2 O19 90.9(4) 3_677 3_677
N7 Ni2 N8 77.0(6) . .
O18 Ni2 N8 96.7(4) 3_677 .
O19 Ni2 N8 108.2(5) 3_677 .
N7 Ni2 O16 92.8(4) . .
O18 Ni2 O16 162.2(4) 3_677 .
O19 Ni2 O16 76.2(4) 3_677 .
N8 Ni2 O16 99.0(4) . .
N7 Ni2 O23 77.6(5) . .
O18 Ni2 O23 87.3(4) 3_677 .
O19 Ni2 O23 96.8(4) 3_677 .
N8 Ni2 O23 154.6(5) . .
O16 Ni2 O23 82.2(4) . .
O20 Ni3 N3 96.3(5) . 3_677
O20 Ni3 O16 152.3(5) . 3_677
N3 Ni3 O16 98.7(5) 3_677 3_677
O20 Ni3 N4 104.6(5) . 3_677
N3 Ni3 N4 78.9(6) 3_677 3_677
O16 Ni3 N4 101.0(5) 3_677 3_677
O20 Ni3 O19 86.3(4) . .
N3 Ni3 O19 173.6(6) 3_677 .
O16 Ni3 O19 76.6(4) 3_677 .
N4 Ni3 O19 106.1(5) 3_677 .
N9 Ni4 O22 169.5(5) . .
N9 Ni4 O21 98.1(5) . .
O22 Ni4 O21 88.1(5) . .
N9 Ni4 N10 77.9(6) . .
O22 Ni4 N10 93.3(5) . .
O21 Ni4 N10 94.1(5) . .
N9 Ni4 O17 98.1(5) . 3_677
O22 Ni4 O17 77.4(4) . 3_677
O21 Ni4 O17 161.5(4) . 3_677
N10 Ni4 O17 98.1(5) . 3_677
N9 Ni4 O20 77.4(5) . .
O22 Ni4 O20 111.2(4) . .
O21 Ni4 O20 91.0(5) . .
N10 Ni4 O20 155.2(5) . .
O17 Ni4 O20 83.8(4) 3_677 .
Gd1 O1 H1A 110.5 . .
Gd1 O1 H1B 110.7 . .
H1A O1 H1B 108.2 . .
Gd1 O2 H2A 109.7 . .
Gd1 O2 H2B 109.3 . .
H2A O2 H2B 109.1 . .
N10 O12 Gd1 117.7(9) . 3_677
C10 O14 Gd1 123.5(16) . .
N6 O15 Gd1 115.9(10) . .
C40 O16 Ni3 121.6(9) . 3_677
C40 O16 Ni2 127.5(8) . .
Ni3 O16 Ni2 103.7(4) 3_677 .
C40 O16 Ni1 110.0(9) . .
Ni3 O16 Ni1 92.4(4) 3_677 .
Ni2 O16 Ni1 91.9(4) . .
C12 O17 Ni1 132.3(10) . .
C12 O17 Ni4 122.4(9) . 3_677
Ni1 O17 Ni4 102.2(5) . 3_677
N4 O18 Ni2 123.9(10) . 3_677
N8 O19 Ni2 117.4(8) . 3_677
N8 O19 Ni3 99.9(8) . .
Ni2 O19 Ni3 100.0(4) 3_677 .
C41 O20 Ni3 121.7(10) . .
C41 O20 Ni4 111.2(9) . .
Ni3 O20 Ni4 97.3(5) . .
C54 O21 Ni4 122.9(12) . .
Ni4 O22 Ni1 102.5(5) . 3_677
Ni4 O22 Gd1 113.8(4) . 3_677
Ni1 O22 Gd1 110.4(5) 3_677 3_677
C21 O23 Ni1 119.5(9) . .
C21 O23 Ni2 106.4(10) . .
Ni1 O23 Ni2 96.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.24(2) .
C1 C2 1.44(3) .
C1 H1 0.9300 .
C2 N2 1.32(3) .
C2 C3 1.38(3) .
C3 C4 1.29(3) .
C3 H3 0.9300 .
C4 C5 1.44(3) .
C4 H4 0.9300 .
C5 C6 1.39(3) .
C5 C7 1.41(3) .
C6 N2 1.34(3) .
C6 C10 1.41(3) .
C7 C8 1.39(4) .
C7 H7 0.9300 .
C8 C9 1.38(3) .
C8 H8 0.9300 .
C9 C10 1.41(3) .
C9 H9 0.9300 .
C10 O14 1.34(2) .
C11 C12 1.36(2) .
C11 C16 1.47(2) .
C11 H11 0.9300 .
C12 O17 1.318(18) .
C12 C13 1.41(2) .
C13 N3 1.365(19) .
C13 C14 1.43(2) .
C14 C19 1.41(2) .
C14 C15 1.42(2) .
C15 C16 1.33(2) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3 1.29(2) .
C17 C18 1.41(2) .
C17 C20 1.43(2) .
C18 C19 1.39(2) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N4 1.26(2) .
C20 H20 0.9300 .
C21 O23 1.37(2) .
C21 C22 1.38(2) .
C21 C26 1.38(2) .
C22 C23 1.40(2) .
C22 H22 0.9300 .
C23 C24 1.34(2) .
C23 H23 0.9300 .
C24 C25 1.39(2) .
C24 H24 0.9300 .
C25 C29 1.38(2) .
C25 C26 1.42(2) .
C26 N7 1.365(19) .
C27 N7 1.304(18) .
C27 C30 1.42(2) .
C27 C28 1.43(2) .
C28 C29 1.35(2) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 N8 1.282(17) .
C30 H30 0.9300 .
C31 N6 1.28(2) .
C31 C32 1.45(2) .
C31 H31 0.9300 .
C32 N5 1.31(2) .
C32 C33 1.41(2) .
C33 C34 1.31(2) .
C33 H33 0.9300 .
C34 C36 1.33(2) .
C34 H34 0.9300 .
C35 N5 1.35(2) .
C35 C40 1.43(2) .
C35 C36 1.45(2) .
C36 C37 1.45(3) .
C37 C38 1.31(2) .
C37 H37 0.9300 .
C38 C39 1.47(2) .
C38 H38 0.9300 .
C39 C40 1.34(2) .
C39 H39 0.9300 .
C40 O16 1.376(18) .
C41 C42 1.33(2) .
C41 O20 1.36(2) .
C41 C46 1.42(2) .
C42 C43 1.42(2) .
C42 H42 0.9300 .
C43 C44 1.33(2) .
C43 H43 0.9300 .
C44 C45 1.42(3) .
C44 H44 0.9300 .
C45 C46 1.39(2) .
C45 C47 1.39(2) .
C46 N9 1.37(2) .
C47 C48 1.36(2) .
C47 H47 0.9300 .
C48 C49 1.40(2) .
C48 H48 0.9300 .
C49 N9 1.290(18) .
C49 C50 1.45(2) .
C50 N10 1.29(2) .
C50 H50 0.9300 .
C54 O21 1.37(2) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
Gd1 O14 2.295(15) .
Gd1 O12 2.369(11) 3_677
Gd1 O22 2.387(11) 3_677
Gd1 O15 2.395(12) .
Gd1 O1 2.401(9) .
Gd1 O2 2.434(11) .
Gd1 N2 2.497(17) .
Gd1 N1 2.601(18) .
N1 O13 1.396(19) .
N3 Ni3 1.973(13) 3_677
N4 O18 1.349(15) .
N4 Ni3 2.055(15) 3_677
N5 Ni1 1.992(13) .
N6 O15 1.333(16) .
N6 Ni1 2.032(16) .
N7 Ni2 1.938(13) .
N8 O19 1.402(15) .
N8 Ni2 2.056(13) .
N9 Ni4 1.977(14) .
N10 O12 1.333(16) .
N10 Ni4 2.065(14) .
N11 O5 1.228(9) .
N11 O3 1.242(9) .
N11 O4 1.277(9) .
Ni1 O23 2.021(10) .
Ni1 O17 2.044(10) .
Ni1 O22 2.071(10) 3_677
Ni1 O16 2.370(10) .
Ni2 O18 2.018(10) 3_677
Ni2 O19 2.046(10) 3_677
Ni2 O16 2.065(9) .
Ni2 O23 2.259(11) .
Ni3 O20 1.961(10) .
Ni3 N3 1.973(13) 3_677
Ni3 O16 1.981(10) 3_677
Ni3 N4 2.055(15) 3_677
Ni3 O19 2.107(10) .
Ni4 O22 2.048(11) .
Ni4 O21 2.058(12) .
Ni4 O17 2.083(10) 3_677
Ni4 O20 2.202(12) .
O1 H1A 0.8754 .
O1 H1B 0.8756 .
O2 H2A 0.8578 .
O2 H2B 0.8576 .
O12 Gd1 2.369(11) 3_677
O16 Ni3 1.981(10) 3_677
O17 Ni4 2.083(10) 3_677
O18 Ni2 2.017(10) 3_677
O19 Ni2 2.046(10) 3_677
O22 Ni1 2.071(10) 3_677
O22 Gd1 2.387(11) 3_677
