#------------------------------------------------------------------------------
#$Date: 2017-04-25 04:05:41 +0200 (mar 25 de abr de 2017) $
#$Revision: 195740 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/27/7042775.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_7042775
loop_
_publ_author_name
'Liu, Mei-Jiao'
'Hu, kong-Qiu'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Metallocyclic Ni4Ln2M2 single-molecule magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00948H
_journal_year                    2017
_chemical_formula_moiety
'C96 H100 Cr2 Gd2 N20 Ni4 O18, 3(C3 H7 N O), 13(O), 2(C2 H3 N)'
_chemical_formula_sum            'C109 H153 Cr2 Gd2 N25 Ni4 O34'
_chemical_formula_weight         3010.89
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7191(8)
_cell_length_b                   22.6110(9)
_cell_length_c                   19.4149(8)
_cell_measurement_reflns_used    34824
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3889
_cell_measurement_theta_min      2.0626
_cell_volume                     7057.5(5)
_computing_cell_refinement       'SAINT, V8.34A'
_computing_data_collection       'SAINT, V8.34A'
_computing_data_reduction        'SAINT, V8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.1
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34314
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.985
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.401
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0623
_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)+(0.0836P)²+34.7796P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7765
_reflns_number_total             12752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00948h2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042775
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-O11
 1.25 with sigma of 0.01
 C53-N12
 1.3 with sigma of 0.01
 N12-C52 = N12-C54
 1.45 with sigma of 0.01
 O11-N12
 2.26 with sigma of 0.01
 C53-C54 = C53-C52
 2.4 with sigma of 0.01
 C52-C54
 2.48 with sigma of 0.01
3. Restrained planarity
 C52, O11, N12, C54, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) O11(0.5) N12(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) C53(0.5) H53(0.5) O8W(0.5) O9W(0.5) O7W(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
6.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C51(H51), C53(H53)
6.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Gd1 Gd 0.99036(3) 0.49653(2) 0.28699(2) 0.02864(13) Uani 1 1 d . . .
Ni1 Ni 0.77685(7) 0.53814(4) 0.23702(5) 0.0299(2) Uani 1 1 d . . .
Ni2 Ni 1.20561(7) 0.45888(4) 0.33159(6) 0.0310(3) Uani 1 1 d . . .
Cr1 Cr 0.70301(9) 0.66003(5) 0.43392(7) 0.0315(3) Uani 1 1 d . . .
C1 C 0.7410(5) 0.6036(3) 0.3675(4) 0.0282(17) Uani 1 1 d . . .
C2 C 0.8220(6) 0.6933(3) 0.4631(4) 0.035(2) Uani 1 1 d . . .
C3 C 0.7419(5) 0.6027(3) 0.5177(4) 0.0272(17) Uani 1 1 d . . .
C4 C 0.5835(7) 0.6251(4) 0.3977(5) 0.047(2) Uani 1 1 d . . .
C5 C 0.6635(6) 0.7165(4) 0.5022(5) 0.041(2) Uani 1 1 d . . .
C6 C 0.6684(6) 0.7204(4) 0.3518(5) 0.043(2) Uani 1 1 d . . .
C7 C 1.1532(6) 0.5844(3) 0.3447(4) 0.0324(19) Uani 1 1 d . . .
C8 C 1.0774(6) 0.3921(3) 0.2155(5) 0.036(2) Uani 1 1 d . . .
C9 C 0.9969(6) 0.3900(3) 0.1664(5) 0.040(2) Uani 1 1 d . . .
C10 C 0.9746(6) 0.3458(3) 0.1149(5) 0.043(2) Uani 1 1 d . . .
H10 H 0.9199 0.3447 0.0835 0.052 Uiso 1 1 calc R . .
C11 C 0.9036(6) 0.6017(3) 0.1770(4) 0.034(2) Uani 1 1 d . . .
C12 C 1.0895(5) 0.6262(3) 0.3410(4) 0.0337(19) Uani 1 1 d . . .
C13 C 1.0071(6) 0.6483(4) 0.1266(5) 0.041(2) Uani 1 1 d . . .
H13 H 1.0614 0.6486 0.1202 0.050 Uiso 1 1 calc R . .
C14 C 0.9510(6) 0.6931(4) 0.0988(5) 0.047(2) Uani 1 1 d . . .
H14 H 0.9672 0.7246 0.0732 0.056 Uiso 1 1 calc R . .
C15 C 0.8725(7) 0.6925(4) 0.1078(5) 0.049(3) Uani 1 1 d . . .
H15 H 0.8346 0.7233 0.0877 0.059 Uiso 1 1 calc R . .
C16 C 0.8473(6) 0.6463(3) 0.1468(5) 0.039(2) Uani 1 1 d . . .
C17 C 0.7606(6) 0.6466(4) 0.1474(5) 0.046(2) Uani 1 1 d . . .
H17 H 0.7280 0.6790 0.1241 0.055 Uiso 1 1 calc R . .
C18 C 0.8863(6) 0.3697(3) 0.3053(5) 0.039(2) Uani 1 1 d . . .
C19 C 0.8663(7) 0.3108(4) 0.3094(5) 0.049(3) Uani 1 1 d . . .
H19 H 0.9090 0.2823 0.3258 0.059 Uiso 1 1 calc R . .
C20 C 0.8247(6) 0.4127(3) 0.2804(4) 0.036(2) Uani 1 1 d . . .
C21 C 1.0303(7) 0.3549(4) 0.3686(7) 0.072(4) Uani 1 1 d . . .
H21A H 1.0840 0.3753 0.3789 0.108 Uiso 1 1 calc R . .
H21B H 1.0333 0.3180 0.3430 0.108 Uiso 1 1 calc R . .
H21C H 1.0170 0.3461 0.4136 0.108 Uiso 1 1 calc R . .
C22 C 0.9527(6) 0.6380(4) 0.3540(6) 0.064(3) Uani 1 1 d . . .
H22A H 0.9004 0.6161 0.3468 0.095 Uiso 1 1 calc R . .
H22B H 0.9428 0.6738 0.3244 0.095 Uiso 1 1 calc R . .
H22C H 0.9738 0.6490 0.4045 0.095 Uiso 1 1 calc R . .
C23 C 0.9821(5) 0.6032(3) 0.1639(4) 0.0312(18) Uani 1 1 d . . .
C24 C 0.6342(6) 0.6192(4) 0.1685(5) 0.053(3) Uani 1 1 d . . .
H24A H 0.6149 0.6518 0.1340 0.064 Uiso 1 1 calc R . .
H24B H 0.6276 0.6321 0.2154 0.064 Uiso 1 1 calc R . .
C25 C 0.5805(7) 0.5655(5) 0.1434(6) 0.056(3) Uani 1 1 d . . .
C26 C 0.5903(6) 0.5188(4) 0.2015(5) 0.048(2) Uani 1 1 d . . .
H26A H 0.5808 0.5376 0.2447 0.057 Uiso 1 1 calc R . .
H26B H 0.5468 0.4883 0.1848 0.057 Uiso 1 1 calc R . .
C27 C 0.5969(7) 0.5375(6) 0.0760(5) 0.071(3) Uani 1 1 d . . .
H27A H 0.5610 0.5028 0.0616 0.107 Uiso 1 1 calc R . .
H27B H 0.6553 0.5254 0.0867 0.107 Uiso 1 1 calc R . .
H27C H 0.5847 0.5665 0.0370 0.107 Uiso 1 1 calc R . .
C28 C 0.6710(6) 0.4335(4) 0.2337(5) 0.045(2) Uani 1 1 d . . .
H28 H 0.6176 0.4158 0.2241 0.055 Uiso 1 1 calc R . .
C29 C 0.7425(6) 0.3939(4) 0.2603(5) 0.041(2) Uani 1 1 d . . .
C30 C 0.7230(7) 0.3336(4) 0.2651(5) 0.051(3) Uani 1 1 d . . .
H30 H 0.6666 0.3211 0.2510 0.061 Uiso 1 1 calc R . .
C31 C 0.7839(7) 0.2936(4) 0.2894(5) 0.050(3) Uani 1 1 d . . .
H31 H 0.7700 0.2531 0.2928 0.060 Uiso 1 1 calc R . .
C32 C 0.8668(7) 0.4398(4) 0.1194(6) 0.064(3) Uani 1 1 d . . .
H32A H 0.8779 0.4393 0.0724 0.096 Uiso 1 1 calc GR . .
H32B H 0.8393 0.4770 0.1254 0.096 Uiso 1 1 calc GR . .
H32C H 0.8306 0.4065 0.1229 0.096 Uiso 1 1 calc GR . .
C33 C 1.0326(7) 0.3035(4) 0.1097(6) 0.049(3) Uani 1 1 d . . .
H33 H 1.0177 0.2731 0.0747 0.059 Uiso 1 1 calc R . .
C34 C 1.1114(7) 0.3055(4) 0.1548(6) 0.050(3) Uani 1 1 d . . .
H34 H 1.1510 0.2766 0.1506 0.061 Uiso 1 1 calc R . .
C35 C 1.1350(6) 0.3500(3) 0.2079(5) 0.039(2) Uani 1 1 d . . .
C36 C 1.2235(6) 0.3514(4) 0.2490(5) 0.047(2) Uani 1 1 d . . .
H36 H 1.2571 0.3195 0.2414 0.057 Uiso 1 1 calc R . .
C37 C 1.3047(6) 0.5681(4) 0.3601(5) 0.048(2) Uani 1 1 d . . .
H37 H 1.3569 0.5877 0.3694 0.058 Uiso 1 1 calc R . .
C38 C 1.2326(6) 0.6055(4) 0.3525(5) 0.047(2) Uani 1 1 d . . .
C39 C 1.2464(7) 0.6675(4) 0.3562(6) 0.060(3) Uani 1 1 d . . .
H39 H 1.3013 0.6821 0.3628 0.072 Uiso 1 1 calc R . .
C40 C 1.1043(7) 0.6861(4) 0.3433(5) 0.052(3) Uani 1 1 d . . .
H40 H 1.0601 0.7133 0.3400 0.063 Uiso 1 1 calc R . .
C41 C 1.1082(7) 0.5487(4) 0.1693(6) 0.058(3) Uani 1 1 d . . .
H41A H 1.1399 0.5143 0.1928 0.087 Uiso 1 1 calc R . .
H41B H 1.1425 0.5843 0.1816 0.087 Uiso 1 1 calc R . .
H41C H 1.0926 0.5430 0.1172 0.087 Uiso 1 1 calc R . .
C42 C 0.4899(7) 0.5863(6) 0.1270(8) 0.088(4) Uani 1 1 d . . .
H42A H 0.4526 0.5526 0.1105 0.131 Uiso 1 1 calc R . .
H42B H 0.4794 0.6166 0.0895 0.131 Uiso 1 1 calc R . .
H42C H 0.4797 0.6029 0.1704 0.131 Uiso 1 1 calc R . .
C43 C 1.3505(6) 0.3825(4) 0.3241(6) 0.049(2) Uani 1 1 d . . .
H43A H 1.3693 0.3500 0.2980 0.058 Uiso 1 1 calc R . .
H43B H 1.3617 0.3703 0.3749 0.058 Uiso 1 1 calc R . .
C44 C 1.3900(6) 0.4838(4) 0.3744(6) 0.057(3) Uani 1 1 d . . .
H44A H 1.4000 0.4646 0.4218 0.068 Uiso 1 1 calc R . .
H44B H 1.4324 0.5152 0.3785 0.068 Uiso 1 1 calc R . .
C45 C 1.4009(6) 0.4379(4) 0.3199(6) 0.058(3) Uani 1 1 d . . .
C46 C 1.3789(8) 0.4636(6) 0.2451(7) 0.085(4) Uani 1 1 d . . .
H46A H 1.3865 0.4333 0.2113 0.127 Uiso 1 1 calc R . .
H46B H 1.4151 0.4974 0.2439 0.127 Uiso 1 1 calc R . .
H46C H 1.3207 0.4766 0.2317 0.127 Uiso 1 1 calc R . .
C47 C 1.4934(7) 0.4194(5) 0.3438(8) 0.087(4) Uani 1 1 d . . .
H47A H 1.5065 0.4028 0.3922 0.131 Uiso 1 1 calc R . .
H47B H 1.5285 0.4541 0.3436 0.131 Uiso 1 1 calc R . .
H47C H 1.5038 0.3896 0.3106 0.131 Uiso 1 1 calc R . .
C48 C 1.1840(8) 0.7061(4) 0.3506(6) 0.062(3) Uani 1 1 d . . .
H48 H 1.1948 0.7474 0.3516 0.074 Uiso 1 1 calc R . .
N1 N 0.7617(5) 0.5757(3) 0.3254(4) 0.0462(19) Uani 1 1 d . . .
N3 N 0.8926(5) 0.7067(3) 0.4776(3) 0.0406(19) Uani 1 1 d . . .
N2 N 0.7699(5) 0.5774(3) 0.5708(4) 0.047(2) Uani 1 1 d . . .
N4 N 0.5165(7) 0.6088(4) 0.3708(6) 0.077(3) Uani 1 1 d . . .
N5 N 0.6395(6) 0.7463(4) 0.5395(5) 0.061(2) Uani 1 1 d . . .
N6 N 0.6459(6) 0.7541(4) 0.3056(5) 0.064(2) Uani 1 1 d . . .
N7 N 1.2597(5) 0.3909(3) 0.2937(4) 0.0418(19) Uani 1 1 d . . .
N8 N 1.3062(5) 0.5116(3) 0.3555(4) 0.0415(18) Uani 1 1 d . . .
N9 N 0.6725(5) 0.4896(3) 0.2217(4) 0.0383(17) Uani 1 1 d . . .
N10 N 0.7230(5) 0.6080(3) 0.1758(4) 0.0396(17) Uani 1 1 d . . .
N11 N 1.2279(9) 0.5842(11) 0.5411(6) 0.131(7) Uani 1 1 d . . .
O1 O 1.0936(4) 0.4355(2) 0.2637(3) 0.0332(13) Uani 1 1 d . . .
O2 O 1.1314(4) 0.5274(2) 0.3390(3) 0.0335(13) Uani 1 1 d . . .
O3 O 1.0127(4) 0.6015(2) 0.3338(3) 0.0379(14) Uani 1 1 d . . .
O4 O 0.9443(4) 0.4348(2) 0.1750(3) 0.0386(14) Uani 1 1 d . . .
O5 O 0.8862(4) 0.5574(2) 0.2157(3) 0.0325(13) Uani 1 1 d . . .
O6 O 0.8500(3) 0.4685(2) 0.2777(3) 0.0310(12) Uani 1 1 d . . .
O7 O 0.9664(4) 0.3923(2) 0.3248(3) 0.0416(15) Uani 1 1 d . . .
O8 O 1.0335(4) 0.5553(2) 0.1932(3) 0.0386(14) Uani 1 1 d . . .
O1W O 0.9967(4) 0.4962(3) 0.4099(3) 0.0524(17) Uani 1 1 d . . .
H1WA H 0.9523 0.4838 0.4183 0.063 Uiso 1 1 d R . .
H1WB H 1.0113 0.5293 0.4303 0.063 Uiso 1 1 d R . .
O2W O 0.4764(6) 0.7664(4) 0.2155(5) 0.090(3) Uani 1 1 d . . .
O3W O 0.6081(6) 0.3294(4) -0.2530(5) 0.101(3) Uani 1 1 d . . .
O4W O 0.7321(9) 0.3730(8) -0.1314(10) 0.212(8) Uani 1 1 d . . .
O5W O 0.4347(12) 0.8569(8) -0.0124(8) 0.216(8) Uani 1 1 d . . .
O6W O 0.4806(7) 0.7600(4) 0.0743(5) 0.105(3) Uani 1 1 d . . .
O10 O 1.0873(5) 0.5678(4) 0.5143(4) 0.076(2) Uani 1 1 d . . .
C49 C 1.231(3) 0.6389(9) 0.5393(11) 0.35(3) Uani 1 1 d . . .
H49A H 1.2886 0.6519 0.5501 0.518 Uiso 1 1 calc R . .
H49B H 1.2050 0.6554 0.5749 0.518 Uiso 1 1 calc R . .
H49C H 1.2001 0.6528 0.4915 0.518 Uiso 1 1 calc R . .
C50 C 1.3021(15) 0.5499(10) 0.5588(10) 0.168(10) Uani 1 1 d . . .
H50A H 1.2878 0.5078 0.5572 0.252 Uiso 1 1 calc R . .
H50B H 1.3357 0.5603 0.6071 0.252 Uiso 1 1 calc R . .
H50C H 1.3338 0.5580 0.5243 0.252 Uiso 1 1 calc R . .
C51 C 1.1651(14) 0.5441(9) 0.5303(8) 0.122(6) Uani 1 1 d . . .
H51 H 1.1747 0.5026 0.5338 0.147 Uiso 1 1 calc R . .
C52 C 0.7320(11) 0.6335(5) -0.0595(8) 0.044(5) Uani 0.5 1 d D . P
H52A H 0.7776 0.6621 -0.0510 0.066 Uiso 0.5 1 calc R . P
H52B H 0.6992 0.6405 -0.0254 0.066 Uiso 0.5 1 calc R . P
H52C H 0.6962 0.6380 -0.1085 0.066 Uiso 0.5 1 calc R . P
O11 O 0.7448(16) 0.4763(6) -0.0516(11) 0.163(11) Uani 0.5 1 d D . P
N12 N 0.7654(8) 0.5745(5) -0.0499(5) 0.050(4) Uani 0.5 1 d D . P
C54 C 0.8553(9) 0.5680(8) -0.0299(11) 0.086(9) Uani 0.5 1 d D . P
H54A H 0.8814 0.6071 -0.0262 0.129 Uiso 0.5 1 calc R . P
H54B H 0.8716 0.5447 -0.0665 0.129 Uiso 0.5 1 calc R . P
H54C H 0.8737 0.5477 0.0163 0.129 Uiso 0.5 1 calc R . P
C53 C 0.7184(11) 0.5279(6) -0.0574(13) 0.092(8) Uani 0.5 1 d D U P
H53 H 0.6600 0.5336 -0.0680 0.110 Uiso 0.5 1 calc R . P
C56 C 0.4636(10) 0.7260(7) -0.1078(8) 0.107(5) Uani 1 1 d . . .
H56A H 0.5154 0.7488 -0.0949 0.160 Uiso 1 1 calc GR . .
H56B H 0.4300 0.7362 -0.0753 0.160 Uiso 1 1 calc GR . .
H56C H 0.4323 0.7354 -0.1572 0.160 Uiso 1 1 calc GR . .
C55 C 0.4816(13) 0.6669(8) -0.1025(10) 0.135(8) Uani 1 1 d . . .
N13 N 0.5000(12) 0.6169(7) -0.1028(10) 0.178(8) Uani 1 1 d . . .
O8W O 0.3161(14) 0.7025(10) 0.0145(16) 0.153(10) Uani 0.5 1 d . . P
O9W O 0.335(2) 0.608(3) -0.0484(16) 0.32(3) Uani 0.5 1 d . . P
O7W O 0.188(2) 0.6988(11) 0.0410(13) 0.184(14) Uani 0.5 1 d . . P
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'
Cr Cr 0.3209 0.6236 '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'
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
O1 Gd1 O2 64.08(18) . .
O1 Gd1 O3 125.19(19) . .
O1 Gd1 O4 64.83(19) . .
O1 Gd1 O5 134.09(18) . .
O1 Gd1 O6 126.01(18) . .
O1 Gd1 O7 72.07(18) . .
O1 Gd1 O8 78.42(18) . .
O1 Gd1 O1W 111.2(2) . .
O2 Gd1 O3 62.97(18) . .
O2 Gd1 O4 123.78(18) . .
O2 Gd1 O7 111.36(19) . .
O2 Gd1 O8 72.96(19) . .
O4 Gd1 O3 143.99(18) . .
O4 Gd1 O7 72.51(19) . .
O5 Gd1 O2 124.13(18) . .
O5 Gd1 O3 71.00(18) . .
O5 Gd1 O4 79.33(18) . .
O5 Gd1 O6 63.72(18) . .
O5 Gd1 O7 124.42(19) . .
O5 Gd1 O8 64.98(18) . .
O5 Gd1 O1W 114.7(2) . .
O6 Gd1 O2 160.08(18) . .
O6 Gd1 O3 108.70(18) . .
O6 Gd1 O4 74.15(19) . .
O6 Gd1 O7 62.91(18) . .
O6 Gd1 O8 123.80(18) . .
O7 Gd1 O3 141.95(19) . .
O8 Gd1 O3 73.82(18) . .
O8 Gd1 O4 75.42(19) . .
O8 Gd1 O7 143.25(18) . .
O1W Gd1 O2 79.0(2) . .
O1W Gd1 O3 71.2(2) . .
O1W Gd1 O4 142.1(2) . .
O1W Gd1 O6 81.2(2) . .
O1W Gd1 O7 70.8(2) . .
O1W Gd1 O8 142.3(2) . .
N1 Ni1 N9 92.8(3) . .
N1 Ni1 N10 91.8(3) . .
N1 Ni1 O5 114.8(3) . .
N1 Ni1 O6 101.7(3) . .
N9 Ni1 N10 96.4(3) . .
N9 Ni1 O5 151.6(2) . .
N9 Ni1 O6 92.3(3) . .
O5 Ni1 N10 89.6(3) . .
O6 Ni1 N10 163.6(3) . .
O6 Ni1 O5 76.3(2) . .
N2 Ni2 N7 92.1(3) 3_766 .
N2 Ni2 N8 94.8(3) 3_766 .
N2 Ni2 O1 114.7(3) 3_766 .
N2 Ni2 O2 102.5(3) 3_766 .
N7 Ni2 O1 89.5(3) . .
N8 Ni2 N7 96.0(3) . .
N8 Ni2 O1 149.8(3) . .
N8 Ni2 O2 91.2(3) . .
O2 Ni2 N7 163.1(3) . .
O2 Ni2 O1 76.8(2) . .
C1 Cr1 C2 87.6(3) . .
C1 Cr1 C3 91.2(3) . .
C1 Cr1 C4 89.2(3) . .
C1 Cr1 C5 179.1(3) . .
C1 Cr1 C6 89.7(3) . .
C2 Cr1 C4 176.2(4) . .
C2 Cr1 C5 93.0(3) . .
C2 Cr1 C6 90.9(3) . .
C3 Cr1 C2 86.6(3) . .
C3 Cr1 C4 95.4(3) . .
C3 Cr1 C5 88.2(3) . .
C3 Cr1 C6 177.3(3) . .
C5 Cr1 C4 90.3(4) . .
C6 Cr1 C4 87.2(4) . .
C6 Cr1 C5 90.9(4) . .
N1 C1 Cr1 173.8(7) . .
N3 C2 Cr1 173.0(7) . .
N2 C3 Cr1 169.8(7) . .
N4 C4 Cr1 172.6(9) . .
N5 C5 Cr1 177.7(8) . .
N6 C6 Cr1 177.5(9) . .
C38 C7 C12 117.7(7) . .
O2 C7 C12 117.2(8) . .
O2 C7 C38 125.1(7) . .
C35 C8 C9 117.5(8) . .
O1 C8 C9 117.9(7) . .
O1 C8 C35 124.5(9) . .
C10 C9 C8 121.7(8) . .
O4 C9 C8 114.3(7) . .
O4 C9 C10 124.0(9) . .
C33 C10 C9 119.6(9) . .
C16 C11 C23 117.6(7) . .
O5 C11 C16 123.7(8) . .
O5 C11 C23 118.7(7) . .
C40 C12 C7 122.1(8) . .
O3 C12 C7 114.0(7) . .
O3 C12 C40 123.9(8) . .
C23 C13 C14 118.4(9) . .
C15 C14 C13 120.9(8) . .
C14 C15 C16 120.5(9) . .
C11 C16 C15 119.5(9) . .
C11 C16 C17 124.1(8) . .
C15 C16 C17 116.2(8) . .
N10 C17 C16 127.3(8) . .
C19 C18 C20 121.4(9) . .
C19 C18 O7 124.9(8) . .
O7 C18 C20 113.7(7) . .
C31 C19 C18 119.6(9) . .
C29 C20 C18 117.6(7) . .
O6 C20 C18 117.2(8) . .
O6 C20 C29 125.2(8) . .
C13 C23 C11 123.0(8) . .
C13 C23 O8 122.9(8) . .
O8 C23 C11 114.0(6) . .
N10 C24 C25 112.8(8) . .
C24 C25 C26 112.7(9) . .
C24 C25 C27 112.1(9) . .
C24 C25 C42 106.7(9) . .
C26 C25 C27 109.6(9) . .
C26 C25 C42 105.4(9) . .
C42 C25 C27 110.1(10) . .
N9 C26 C25 114.2(8) . .
N9 C28 C29 127.5(9) . .
C20 C29 C28 124.1(8) . .
C20 C29 C30 120.3(9) . .
C30 C29 C28 115.7(9) . .
C31 C30 C29 120.5(10) . .
C30 C31 C19 120.6(8) . .
C34 C33 C10 120.0(9) . .
C33 C34 C35 121.1(9) . .
C8 C35 C34 120.1(9) . .
C8 C35 C36 123.3(8) . .
C34 C35 C36 116.5(8) . .
N7 C36 C35 126.9(8) . .
N8 C37 C38 127.3(9) . .
C7 C38 C37 124.0(8) . .
C7 C38 C39 119.0(9) . .
C39 C38 C37 116.9(9) . .
C48 C39 C38 121.8(10) . .
C12 C40 C48 119.2(9) . .
N7 C43 C45 113.1(7) . .
N8 C44 C45 113.6(9) . .
C43 C45 C44 110.4(8) . .
C43 C45 C47 106.4(8) . .
C44 C45 C47 106.1(10) . .
C46 C45 C43 112.0(10) . .
C46 C45 C44 111.1(9) . .
C46 C45 C47 110.6(9) . .
C39 C48 C40 120.2(9) . .
C1 N1 Ni1 166.8(7) . .
C3 N2 Ni2 166.4(7) . 3_766
C36 N7 Ni2 127.1(7) . .
C36 N7 C43 115.0(7) . .
C43 N7 Ni2 117.7(6) . .
C37 N8 Ni2 125.2(7) . .
C37 N8 C44 116.0(8) . .
C44 N8 Ni2 118.6(6) . .
C26 N9 Ni1 120.1(6) . .
C28 N9 Ni1 124.6(7) . .
C28 N9 C26 115.2(8) . .
C17 N10 Ni1 126.1(6) . .
C17 N10 C24 116.1(7) . .
C24 N10 Ni1 117.5(6) . .
C49 N11 C50 121(2) . .
C49 N11 C51 134(3) . .
C51 N11 C50 105(2) . .
Ni2 O1 Gd1 108.4(2) . .
C8 O1 Gd1 123.4(5) . .
C8 O1 Ni2 128.1(5) . .
Ni2 O2 Gd1 107.4(2) . .
C7 O2 Gd1 122.0(5) . .
C7 O2 Ni2 126.1(5) . .
C12 O3 Gd1 117.3(4) . .
C12 O3 C22 116.4(6) . .
C22 O3 Gd1 126.3(5) . .
C9 O4 Gd1 117.2(5) . .
C9 O4 C32 116.0(7) . .
C32 O4 Gd1 126.8(5) . .
Ni1 O5 Gd1 108.5(2) . .
C11 O5 Gd1 122.1(5) . .
C11 O5 Ni1 128.7(5) . .
Ni1 O6 Gd1 107.5(2) . .
C20 O6 Gd1 124.2(5) . .
C20 O6 Ni1 126.0(5) . .
C18 O7 Gd1 118.9(5) . .
C18 O7 C21 116.6(7) . .
C21 O7 Gd1 124.5(5) . .
C23 O8 Gd1 115.9(5) . .
C23 O8 C41 115.7(6) . .
C41 O8 Gd1 128.2(5) . .
N11 C51 O10 114.9(18) . .
C52 N12 C54 117.8(8) . .
C53 N12 C52 122.5(8) . .
C53 N12 C54 119.7(8) . .
O11 C53 N12 124.3(13) . .
N13 C55 C56 174(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.348(5) .
Gd1 O2 2.400(6) .
Gd1 O3 2.532(5) .
Gd1 O4 2.521(5) .
Gd1 O5 2.349(5) .
Gd1 O6 2.389(5) .
Gd1 O7 2.532(5) .
Gd1 O8 2.515(5) .
Gd1 O1W 2.360(5) .
Ni1 N1 1.992(8) .
Ni1 N9 2.013(7) .
Ni1 N10 2.033(7) .
Ni1 O5 2.030(6) .
Ni1 O6 2.017(5) .
Ni2 N2 2.000(8) 3_766
Ni2 N7 2.021(7) .
Ni2 N8 2.009(7) .
Ni2 O1 2.042(6) .
Ni2 O2 2.014(5) .
Cr1 C1 2.035(8) .
Cr1 C2 2.055(10) .
Cr1 C3 2.042(8) .
Cr1 C4 2.083(11) .
Cr1 C5 2.076(9) .
Cr1 C6 2.058(9) .
C1 N1 1.158(10) .
C2 N3 1.177(11) .
C3 N2 1.160(10) .
C4 N4 1.159(13) .
C5 N5 1.139(11) .
C6 N6 1.156(11) .
C7 C12 1.410(11) .
C7 C38 1.378(13) .
C7 O2 1.336(9) .
C8 C9 1.420(13) .
C8 C35 1.389(11) .
C8 O1 1.332(9) .
C9 C10 1.389(11) .
C9 O4 1.381(10) .
C10 C33 1.386(13) .
C11 C16 1.394(11) .
C11 C23 1.403(12) .
C11 O5 1.331(9) .
C12 C40 1.375(11) .
C12 O3 1.373(10) .
C13 C14 1.385(12) .
C13 C23 1.380(11) .
C14 C15 1.370(13) .
C15 C16 1.421(12) .
C16 C17 1.453(13) .
C17 N10 1.286(11) .
C18 C19 1.381(11) .
C18 C20 1.402(12) .
C18 O7 1.385(10) .
C19 C31 1.381(14) .
C20 C29 1.388(12) .
C20 O6 1.337(9) .
C21 O7 1.443(11) .
C22 O3 1.434(10) .
C23 O8 1.402(9) .
C24 C25 1.508(14) .
C24 N10 1.473(12) .
C25 C26 1.522(13) .
C25 C27 1.544(14) .
C25 C42 1.534(14) .
C26 N9 1.477(11) .
C28 C29 1.468(13) .
C28 N9 1.290(11) .
C29 C30 1.412(12) .
C30 C31 1.346(14) .
C32 O4 1.445(11) .
C33 C34 1.369(14) .
C34 C35 1.416(12) .
C35 C36 1.478(13) .
C36 N7 1.276(11) .
C37 C38 1.447(13) .
C37 N8 1.283(10) .
C38 C39 1.420(12) .
C39 C48 1.342(14) .
C40 C48 1.377(14) .
C41 O8 1.456(10) .
C43 C45 1.525(13) .
C43 N7 1.482(12) .
C44 C45 1.529(14) .
C44 N8 1.485(12) .
C45 C46 1.512(15) .
C45 C47 1.545(14) .
N2 Ni2 2.000(8) 3_766
N11 C49 1.24(2) .
N11 C50 1.42(3) .
N11 C51 1.36(2) .
O10 C51 1.36(2) .
C52 N12 1.437(8) .
O11 C53 1.242(9) .
N12 C54 1.454(8) .
N12 C53 1.299(8) .
C56 C55 1.37(2) .
C55 N13 1.17(2) .
